Entering Link 1 = C:\G16W\l1.exe PID= 12020. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64W-G16RevC.01 30-May-2019 13-May-2026 ****************************************** %mem=2GB %chk=C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop= (full,nbo) ---------------------------------------------------------------------- 1/7=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.5062 0.08264 0. N 0.5062 0.08264 0.8 C 1.89213 0.08264 1.29 H 1.89213 0.08284 2.36 H 2.39647 -0.7911 0.93349 H 2.39659 0.9562 0.93317 C -0.18677 -1.1176 1.29 H -0.18507 -1.11858 2.36 H -1.19614 -1.11663 0.93493 H 0.3165 -1.99126 0.93174 C -0.18677 1.28289 1.29 H 0.31779 2.15655 0.93355 H -1.1955 1.28303 0.93312 H -0.187 1.28276 2.36 Cl 0.5062 0.08264 -2.4 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.8 estimate D2E/DX2 ! ! R2 R(1,15) 2.4 estimate D2E/DX2 ! ! R3 R(2,3) 1.47 estimate D2E/DX2 ! ! R4 R(2,7) 1.47 estimate D2E/DX2 ! ! R5 R(2,11) 1.47 estimate D2E/DX2 ! ! R6 R(3,4) 1.07 estimate D2E/DX2 ! ! R7 R(3,5) 1.07 estimate D2E/DX2 ! ! R8 R(3,6) 1.07 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.07 estimate D2E/DX2 ! ! R11 R(7,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A4 A(3,2,7) 109.4713 estimate D2E/DX2 ! ! A5 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A6 A(7,2,11) 109.4712 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,5) 109.4713 estimate D2E/DX2 ! ! A11 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.4713 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(2,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A25 L(2,1,15,10,-1) 180.0 estimate D2E/DX2 ! ! A26 L(2,1,15,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 179.9889 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -60.0111 estimate D2E/DX2 ! ! D3 D(1,2,3,6) 59.9889 estimate D2E/DX2 ! ! D4 D(7,2,3,4) -60.0111 estimate D2E/DX2 ! ! D5 D(7,2,3,5) 59.9889 estimate D2E/DX2 ! ! D6 D(7,2,3,6) 179.9889 estimate D2E/DX2 ! ! D7 D(11,2,3,4) 59.9889 estimate D2E/DX2 ! ! D8 D(11,2,3,5) 179.9889 estimate D2E/DX2 ! ! D9 D(11,2,3,6) -60.0111 estimate D2E/DX2 ! ! D10 D(1,2,7,8) 179.8889 estimate D2E/DX2 ! ! D11 D(1,2,7,9) -60.1111 estimate D2E/DX2 ! ! D12 D(1,2,7,10) 59.8889 estimate D2E/DX2 ! ! D13 D(3,2,7,8) 59.8889 estimate D2E/DX2 ! ! D14 D(3,2,7,9) 179.8889 estimate D2E/DX2 ! ! D15 D(3,2,7,10) -60.1111 estimate D2E/DX2 ! ! D16 D(11,2,7,8) -60.1111 estimate D2E/DX2 ! ! D17 D(11,2,7,9) 59.8889 estimate D2E/DX2 ! ! D18 D(11,2,7,10) 179.8889 estimate D2E/DX2 ! ! D19 D(1,2,11,12) -60.015 estimate D2E/DX2 ! ! D20 D(1,2,11,13) 59.985 estimate D2E/DX2 ! ! D21 D(1,2,11,14) 179.985 estimate D2E/DX2 ! ! D22 D(3,2,11,12) 59.9849 estimate D2E/DX2 ! ! D23 D(3,2,11,13) 179.985 estimate D2E/DX2 ! ! D24 D(3,2,11,14) -60.015 estimate D2E/DX2 ! ! D25 D(7,2,11,12) 179.985 estimate D2E/DX2 ! ! D26 D(7,2,11,13) -60.015 estimate D2E/DX2 ! ! D27 D(7,2,11,14) 59.985 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506198 0.082645 0.000000 2 7 0 0.506198 0.082645 0.800000 3 6 0 1.892128 0.082645 1.290000 4 1 0 1.892127 0.082840 2.360000 5 1 0 2.396474 -0.791104 0.933492 6 1 0 2.396587 0.956198 0.933174 7 6 0 -0.186767 -1.117605 1.290000 8 1 0 -0.185073 -1.118583 2.359998 9 1 0 -1.196136 -1.116627 0.934931 10 1 0 0.316504 -1.991256 0.931737 11 6 0 -0.186766 1.282895 1.290000 12 1 0 0.317790 2.156546 0.933550 13 1 0 -1.195495 1.283027 0.933117 14 1 0 -0.186995 1.282762 2.360000 15 17 0 0.506198 0.082645 -2.400000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 0.800000 0.000000 3 C 1.893383 1.470000 0.000000 4 H 2.736859 2.086720 1.070000 0.000000 5 H 2.282101 2.086720 1.070000 1.747303 0.000000 6 H 2.281990 2.086720 1.070000 1.747303 1.747303 7 C 1.893383 1.470000 2.400500 2.628264 2.628086 8 H 2.736859 2.086720 2.627281 2.399621 2.967582 9 H 2.282606 2.086720 3.331921 3.606509 3.607327 10 H 2.281486 2.086720 2.629069 2.970588 2.401383 11 C 1.893383 1.470000 2.400500 2.628084 3.331921 12 H 2.282122 2.086720 2.628053 2.968763 3.606878 13 H 2.281970 2.086720 3.331921 3.606918 4.147802 14 H 2.736860 2.086720 2.628295 2.400534 3.606960 15 Cl 2.400000 3.200000 3.941687 4.957661 3.930490 6 7 8 9 10 6 H 0.000000 7 C 3.331922 0.000000 8 H 3.606316 1.070000 0.000000 9 H 4.147802 1.070000 1.747303 0.000000 10 H 3.607524 1.070000 1.747303 1.747303 0.000000 11 C 2.628263 2.400500 2.629067 2.627281 3.331920 12 H 2.400465 3.331921 3.607506 3.606332 4.147802 13 H 3.606920 2.628294 2.970635 2.399654 3.606532 14 H 2.969406 2.628053 2.401347 2.967533 3.607304 15 Cl 3.930231 3.941687 4.957659 3.931661 3.929061 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 Cl 3.941688 3.930537 3.930185 4.957661 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013462 0.000000 0.000000 2 7 0 0.786538 0.000000 0.000000 3 6 0 1.276538 -1.188169 -0.713481 4 1 0 2.346538 -1.188068 -0.713648 5 1 0 0.920031 -2.070358 -0.224048 6 1 0 0.919712 -1.170938 -1.722083 7 6 0 1.276538 -0.023808 1.385725 8 1 0 2.346536 -0.025764 1.385692 9 1 0 0.921470 0.842036 1.904513 10 1 0 0.918275 -0.905025 1.875627 11 6 0 1.276539 1.211976 -0.672244 12 1 0 0.920089 1.229175 -1.680979 13 1 0 0.919656 2.076837 -0.153060 14 1 0 2.346539 1.212105 -0.672012 15 17 0 -2.413462 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9948694 1.4817516 1.4817514 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 234.6414676684 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.38D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.210290045 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.36029 -14.48352 -10.27993 -10.27993 -10.27992 Alpha occ. eigenvalues -- -9.27291 -7.03175 -7.03030 -7.03030 -1.09860 Alpha occ. eigenvalues -- -0.80488 -0.80488 -0.76818 -0.63045 -0.61044 Alpha occ. eigenvalues -- -0.56820 -0.56819 -0.48739 -0.48738 -0.47709 Alpha occ. eigenvalues -- -0.45433 -0.45432 -0.45330 -0.16838 -0.15635 Alpha occ. eigenvalues -- -0.15635 Alpha virt. eigenvalues -- 0.01464 0.07160 0.08206 0.08679 0.08679 Alpha virt. eigenvalues -- 0.09476 0.09478 0.13345 0.13355 0.14514 Alpha virt. eigenvalues -- 0.14531 0.17667 0.23898 0.42014 0.42018 Alpha virt. eigenvalues -- 0.44412 0.44416 0.45756 0.52016 0.56223 Alpha virt. eigenvalues -- 0.57813 0.57813 0.63239 0.64102 0.64107 Alpha virt. eigenvalues -- 0.68207 0.69880 0.69883 0.74722 0.81407 Alpha virt. eigenvalues -- 0.82127 0.82132 0.84182 0.86403 0.86406 Alpha virt. eigenvalues -- 0.86521 0.91464 0.91468 0.93676 0.99542 Alpha virt. eigenvalues -- 1.04740 1.04740 1.05122 1.05123 1.17457 Alpha virt. eigenvalues -- 1.17459 1.38159 1.38620 1.38621 1.44434 Alpha virt. eigenvalues -- 1.54238 1.54246 1.73078 1.78354 1.78369 Alpha virt. eigenvalues -- 1.80217 1.81294 1.81295 1.96209 1.96215 Alpha virt. eigenvalues -- 1.96951 2.00577 2.02963 2.02968 2.05608 Alpha virt. eigenvalues -- 2.05958 2.07531 2.07533 2.26684 2.26697 Alpha virt. eigenvalues -- 2.34425 2.36787 2.37547 2.37572 2.46498 Alpha virt. eigenvalues -- 2.56624 2.56624 2.63921 2.63924 2.65601 Alpha virt. eigenvalues -- 2.75587 2.75597 2.83146 2.92727 2.92733 Alpha virt. eigenvalues -- 2.97952 3.05874 3.05890 3.15878 3.21143 Alpha virt. eigenvalues -- 3.21143 3.37174 3.37773 3.37776 3.38074 Alpha virt. eigenvalues -- 3.51176 3.51181 4.04589 4.37529 4.41540 Alpha virt. eigenvalues -- 4.41595 4.41597 4.62878 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.36029 -14.48352 -10.27993 -10.27993 -10.27992 1 1 H 1S 0.00000 -0.00022 0.00000 0.00000 -0.00009 2 2S 0.00001 -0.00149 0.00009 -0.00008 0.00153 3 3PX 0.00001 -0.00043 0.00001 -0.00001 0.00019 4 3PY 0.00000 0.00000 -0.00012 0.00011 0.00001 5 3PZ 0.00000 0.00000 -0.00011 -0.00012 0.00000 6 2 N 1S 0.00000 0.99249 0.00000 0.00000 -0.00007 7 2S 0.00000 0.03577 0.00002 -0.00002 0.00033 8 2PX 0.00000 -0.00055 0.00000 0.00000 0.00006 9 2PY 0.00000 0.00000 0.00011 -0.00010 -0.00001 10 2PZ 0.00000 0.00000 0.00010 0.00011 0.00000 11 3S 0.00002 0.00487 0.00004 -0.00004 0.00072 12 3PX 0.00003 -0.00070 -0.00001 0.00001 -0.00018 13 3PY 0.00000 0.00000 -0.00081 0.00076 0.00009 14 3PZ 0.00000 0.00000 -0.00076 -0.00081 0.00000 15 4XX -0.00001 -0.00817 0.00000 0.00000 0.00002 16 4YY 0.00002 -0.00899 -0.00016 -0.00016 -0.00030 17 4ZZ 0.00002 -0.00899 0.00013 0.00019 -0.00029 18 4XY 0.00000 0.00000 0.00013 -0.00012 -0.00001 19 4XZ 0.00000 0.00000 0.00012 0.00013 0.00000 20 4YZ 0.00000 0.00000 -0.00020 0.00017 0.00002 21 3 C 1S 0.00000 0.00000 0.82337 -0.19921 0.51792 22 2S 0.00000 -0.00001 0.04201 -0.01014 0.02572 23 2PX -0.00001 -0.00011 0.00000 0.00001 -0.00013 24 2PY 0.00000 0.00028 0.00058 -0.00022 0.00036 25 2PZ 0.00000 0.00017 0.00039 0.00004 0.00022 26 3S 0.00000 -0.00011 -0.01474 0.00345 -0.00625 27 3PX 0.00005 -0.00002 -0.00073 0.00014 0.00054 28 3PY -0.00001 -0.00001 -0.00128 0.00110 0.00043 29 3PZ -0.00001 -0.00001 -0.00116 -0.00115 0.00019 30 4XX 0.00001 0.00003 -0.00740 0.00180 -0.00485 31 4YY 0.00000 0.00022 -0.00749 0.00192 -0.00473 32 4ZZ 0.00000 0.00010 -0.00747 0.00171 -0.00477 33 4XY 0.00000 -0.00009 0.00001 0.00000 0.00003 34 4XZ 0.00000 -0.00006 0.00000 -0.00002 0.00002 35 4YZ 0.00000 0.00013 -0.00008 -0.00005 0.00004 36 4 H 1S -0.00001 -0.00002 0.00013 -0.00002 -0.00021 37 2S -0.00003 0.00000 0.00298 -0.00068 0.00087 38 3PX 0.00001 0.00003 0.00010 -0.00002 0.00006 39 3PY 0.00000 -0.00003 0.00006 -0.00006 -0.00001 40 3PZ 0.00000 -0.00002 0.00006 0.00007 0.00000 41 5 H 1S 0.00001 -0.00004 -0.00002 0.00014 -0.00010 42 2S 0.00000 -0.00003 0.00212 0.00024 0.00140 43 3PX -0.00001 0.00001 0.00000 0.00003 -0.00004 44 3PY 0.00000 -0.00007 -0.00006 0.00003 -0.00005 45 3PZ 0.00000 -0.00002 0.00013 0.00002 0.00000 46 6 H 1S 0.00001 -0.00004 -0.00008 -0.00012 -0.00011 47 2S 0.00000 -0.00003 0.00181 -0.00120 0.00134 48 3PX -0.00001 0.00001 -0.00001 -0.00003 -0.00005 49 3PY 0.00000 -0.00005 0.00007 -0.00006 -0.00002 50 3PZ 0.00000 -0.00005 -0.00011 0.00004 -0.00004 51 7 C 1S 0.00000 0.00000 -0.51191 -0.63077 0.57091 52 2S 0.00000 -0.00001 -0.02619 -0.03218 0.02842 53 2PX -0.00001 -0.00011 -0.00001 0.00000 -0.00013 54 2PY 0.00000 0.00001 0.00011 -0.00011 0.00000 55 2PZ 0.00000 -0.00032 0.00044 0.00053 -0.00047 56 3S 0.00000 -0.00011 0.00945 0.01126 -0.00721 57 3PX 0.00005 -0.00002 0.00055 0.00055 0.00049 58 3PY 0.00000 0.00000 -0.00116 0.00108 0.00013 59 3PZ 0.00001 0.00001 -0.00122 -0.00127 -0.00035 60 4XX 0.00001 0.00003 0.00458 0.00567 -0.00532 61 4YY 0.00000 0.00003 0.00459 0.00568 -0.00526 62 4ZZ 0.00000 0.00029 0.00470 0.00578 -0.00520 63 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 64 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0.00009 129 5YZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.486237 0.201908 -0.023928 0.006068 -0.001050 -0.001045 2 N 0.201908 6.558185 0.278706 -0.034547 -0.029454 -0.029451 3 C -0.023928 0.278706 4.897127 0.383782 0.392355 0.392348 4 H 0.006068 -0.034547 0.383782 0.558863 -0.028311 -0.028307 5 H -0.001050 -0.029454 0.392355 -0.028311 0.498514 -0.019153 6 H -0.001045 -0.029451 0.392348 -0.028307 -0.019153 0.498495 7 C -0.023928 0.278715 -0.049856 -0.005214 -0.002835 0.004740 8 H 0.006069 -0.034552 -0.005204 0.004249 -0.000505 0.000013 9 H -0.001054 -0.029455 0.004740 0.000012 0.000042 -0.000237 10 H -0.001041 -0.029447 -0.002841 -0.000499 0.003902 0.000041 11 C -0.023930 0.278725 -0.049864 -0.005198 0.004740 -0.002847 12 H -0.001050 -0.029450 -0.002843 -0.000503 0.000042 0.003906 13 H -0.001045 -0.029447 0.004739 0.000012 -0.000237 0.000042 14 H 0.006070 -0.034557 -0.005202 0.004243 0.000012 -0.000501 15 Cl 0.141077 -0.062314 0.001110 0.000093 0.001502 0.001504 7 8 9 10 11 12 1 H -0.023928 0.006069 -0.001054 -0.001041 -0.023930 -0.001050 2 N 0.278715 -0.034552 -0.029455 -0.029447 0.278725 -0.029450 3 C -0.049856 -0.005204 0.004740 -0.002841 -0.049864 -0.002843 4 H -0.005214 0.004249 0.000012 -0.000499 -0.005198 -0.000503 5 H -0.002835 -0.000505 0.000042 0.003902 0.004740 0.000042 6 H 0.004740 0.000013 -0.000237 0.000041 -0.002847 0.003906 7 C 4.897130 0.383781 0.392379 0.392325 -0.049871 0.004740 8 H 0.383781 0.558866 -0.028324 -0.028294 -0.005197 0.000011 9 H 0.392379 -0.028324 0.498607 -0.019153 -0.002849 0.000043 10 H 0.392325 -0.028294 -0.019153 0.498404 0.004739 -0.000237 11 C -0.049871 -0.005197 -0.002849 0.004739 4.897140 0.392357 12 H 0.004740 0.000011 0.000043 -0.000237 0.392357 0.498517 13 H -0.002854 -0.000499 0.003911 0.000042 0.392348 -0.019152 14 H -0.005187 0.004238 -0.000505 0.000012 0.383780 -0.028313 15 Cl 0.001110 0.000093 0.001493 0.001513 0.001109 0.001502 13 14 15 1 H -0.001045 0.006070 0.141077 2 N -0.029447 -0.034557 -0.062314 3 C 0.004739 -0.005202 0.001110 4 H 0.000012 0.004243 0.000093 5 H -0.000237 0.000012 0.001502 6 H 0.000042 -0.000501 0.001504 7 C -0.002854 -0.005187 0.001110 8 H -0.000499 0.004238 0.000093 9 H 0.003911 -0.000505 0.001493 10 H 0.000042 0.000012 0.001513 11 C 0.392348 0.383780 0.001109 12 H -0.019152 -0.028313 0.001502 13 H 0.498488 -0.028307 0.001504 14 H -0.028307 0.558872 0.000093 15 Cl 0.001504 0.000093 17.758578 Mulliken charges: 1 1 H 0.230642 2 N -0.253566 3 C -0.215171 4 H 0.145256 5 H 0.180435 6 H 0.180452 7 C -0.215172 8 H 0.145255 9 H 0.180350 10 H 0.180533 11 C -0.215183 12 H 0.180429 13 H 0.180455 14 H 0.145253 15 Cl -0.849968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.022924 3 C 0.290973 7 C 0.290965 11 C 0.290953 15 Cl -0.849968 Electronic spatial extent (au): = 884.9362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.6000 Y= -0.0001 Z= 0.0000 Tot= 13.6000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4865 YY= -36.0106 ZZ= -36.0107 XY= 0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9839 YY= 7.4920 ZZ= 7.4919 XY= 0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5919 YYY= 0.0621 ZZZ= 1.1257 XYY= 10.3098 XXY= -0.0024 XXZ= 0.0001 XZZ= 10.3100 YZZ= -0.0599 YYZ= -1.1257 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.9904 YYYY= -174.2764 ZZZZ= -174.2763 XXXY= -0.0122 XXXZ= 0.0002 YYYX= 0.1520 YYYZ= 0.0062 ZZZX= 2.8599 ZZZY= -0.0042 XXYY= -164.8098 XXZZ= -164.8101 YYZZ= -58.0919 XXYZ= -0.0017 YYXZ= -2.8600 ZZXY= -0.1433 N-N= 2.346414676684D+02 E-N=-1.968259807990D+03 KE= 6.328871510288D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.360290 136.907708 2 O -14.483516 21.947524 3 O -10.279933 15.881861 4 O -10.279932 15.881862 5 O -10.279921 15.879268 6 O -9.272909 21.552936 7 O -7.031747 20.549987 8 O -7.030304 20.555433 9 O -7.030304 20.555434 10 O -1.098599 1.900599 11 O -0.804880 1.465685 12 O -0.804879 1.465688 13 O -0.768181 1.500046 14 O -0.630452 1.522635 15 O -0.610443 2.961334 16 O -0.568197 1.286967 17 O -0.568192 1.287036 18 O -0.487392 1.092460 19 O -0.487375 1.092629 20 O -0.477089 1.214549 21 O -0.454332 1.276261 22 O -0.454321 1.276336 23 O -0.453298 1.147180 24 O -0.168377 2.057182 25 O -0.156352 2.092482 26 O -0.156352 2.092493 27 V 0.014637 1.031219 28 V 0.071595 1.026583 29 V 0.082063 1.685328 30 V 0.086787 1.378512 31 V 0.086795 1.379744 32 V 0.094758 1.074675 33 V 0.094784 1.073110 34 V 0.133449 1.093698 35 V 0.133550 1.093577 36 V 0.145144 1.267992 37 V 0.145305 1.267611 38 V 0.176673 1.068420 39 V 0.238977 1.462769 40 V 0.420141 1.879255 41 V 0.420181 1.879565 42 V 0.444115 1.719713 43 V 0.444159 1.719847 44 V 0.457563 2.057950 45 V 0.520165 2.374007 46 V 0.562228 2.195086 47 V 0.578125 2.644620 48 V 0.578128 2.644667 49 V 0.632385 2.351188 50 V 0.641017 2.042474 51 V 0.641075 2.042844 52 V 0.682066 2.687663 53 V 0.698797 2.714154 54 V 0.698831 2.713816 55 V 0.747216 2.145098 56 V 0.814067 2.091489 57 V 0.821270 2.335251 58 V 0.821323 2.335172 59 V 0.841824 2.653807 60 V 0.864034 2.480998 61 V 0.864063 2.481215 62 V 0.865207 2.564126 63 V 0.914644 2.570648 64 V 0.914679 2.570482 65 V 0.936760 2.063394 66 V 0.995419 2.770555 67 V 1.047402 2.626179 68 V 1.047403 2.626178 69 V 1.051222 2.625001 70 V 1.051228 2.625001 71 V 1.174567 2.392501 72 V 1.174594 2.392546 73 V 1.381588 2.933227 74 V 1.386196 2.432325 75 V 1.386213 2.432359 76 V 1.444342 2.579350 77 V 1.542376 2.683096 78 V 1.542458 2.683203 79 V 1.730779 3.178372 80 V 1.783540 2.995764 81 V 1.783692 2.996012 82 V 1.802169 3.031389 83 V 1.812945 3.444939 84 V 1.812955 3.445026 85 V 1.962095 2.898332 86 V 1.962145 2.898211 87 V 1.969510 2.863573 88 V 2.005772 3.387545 89 V 2.029632 3.204016 90 V 2.029675 3.203841 91 V 2.056075 3.631041 92 V 2.059580 3.276960 93 V 2.075311 3.200286 94 V 2.075326 3.200379 95 V 2.266845 3.553020 96 V 2.266966 3.553315 97 V 2.344252 3.554729 98 V 2.367869 3.387921 99 V 2.375471 3.462626 100 V 2.375725 3.462884 101 V 2.464983 3.659747 102 V 2.566242 3.688842 103 V 2.566244 3.688924 104 V 2.639208 3.849279 105 V 2.639239 3.849271 106 V 2.656012 3.715368 107 V 2.755871 3.791859 108 V 2.755973 3.791914 109 V 2.831460 3.841864 110 V 2.927268 4.227535 111 V 2.927330 4.227602 112 V 2.979519 4.264610 113 V 3.058736 4.330158 114 V 3.058904 4.330160 115 V 3.158777 4.979988 116 V 3.211428 5.056214 117 V 3.211434 5.056176 118 V 3.371737 5.176398 119 V 3.377727 5.182847 120 V 3.377756 5.182832 121 V 3.380738 5.220656 122 V 3.511760 5.245253 123 V 3.511813 5.245258 124 V 4.045885 9.410754 125 V 4.375293 10.793666 126 V 4.415404 13.715903 127 V 4.415952 10.098583 128 V 4.415970 10.098610 129 V 4.628777 9.647130 Total kinetic energy from orbitals= 6.328871510288D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 50742 in NPA, 67195 in NBO ( 268434181 available) GSVD: LWork= 7937 too small for GESVD, short by 8895 words or 8895 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.59078 0.38866 2 H 1 S Ryd( 2S) 0.02097 0.59816 3 H 1 px Ryd( 2p) 0.00073 3.84281 4 H 1 py Ryd( 2p) 0.00018 2.55390 5 H 1 pz Ryd( 2p) 0.00018 2.55389 6 N 2 S Cor( 1S) 1.99923 -14.28195 7 N 2 S Val( 2S) 1.21396 -0.59953 8 N 2 S Ryd( 3S) 0.00109 1.68918 9 N 2 S Ryd( 4S) 0.00012 3.96355 10 N 2 px Val( 2p) 1.43545 -0.27919 11 N 2 px Ryd( 3p) 0.00319 0.85407 12 N 2 py Val( 2p) 1.31762 -0.34612 13 N 2 py Ryd( 3p) 0.00073 0.81480 14 N 2 pz Val( 2p) 1.31762 -0.34612 15 N 2 pz Ryd( 3p) 0.00073 0.81481 16 N 2 dxy Ryd( 3d) 0.00045 2.15510 17 N 2 dxz Ryd( 3d) 0.00045 2.15509 18 N 2 dyz Ryd( 3d) 0.00089 2.16132 19 N 2 dx2y2 Ryd( 3d) 0.00097 2.76070 20 N 2 dz2 Ryd( 3d) 0.00092 2.36111 21 C 3 S Cor( 1S) 1.99946 -10.15618 22 C 3 S Val( 2S) 1.09852 -0.32960 23 C 3 S Ryd( 3S) 0.00086 1.20444 24 C 3 S Ryd( 4S) 0.00002 4.26525 25 C 3 px Val( 2p) 1.20843 -0.15886 26 C 3 px Ryd( 3p) 0.00300 0.56068 27 C 3 py Val( 2p) 0.98502 -0.14349 28 C 3 py Ryd( 3p) 0.00271 0.56268 29 C 3 pz Val( 2p) 1.18214 -0.15943 30 C 3 pz Ryd( 3p) 0.00291 0.61888 31 C 3 dxy Ryd( 3d) 0.00054 2.13584 32 C 3 dxz Ryd( 3d) 0.00043 2.16119 33 C 3 dyz Ryd( 3d) 0.00096 2.23748 34 C 3 dx2y2 Ryd( 3d) 0.00102 2.41173 35 C 3 dz2 Ryd( 3d) 0.00083 2.36375 36 H 4 S Val( 1S) 0.76250 0.01930 37 H 4 S Ryd( 2S) 0.00083 0.58617 38 H 4 px Ryd( 2p) 0.00038 2.98717 39 H 4 py Ryd( 2p) 0.00006 2.25299 40 H 4 pz Ryd( 2p) 0.00007 2.28685 41 H 5 S Val( 1S) 0.73254 0.05369 42 H 5 S Ryd( 2S) 0.00104 0.57998 43 H 5 px Ryd( 2p) 0.00011 2.35906 44 H 5 py Ryd( 2p) 0.00029 2.75635 45 H 5 pz Ryd( 2p) 0.00009 2.43373 46 H 6 S Val( 1S) 0.73254 0.05370 47 H 6 S Ryd( 2S) 0.00104 0.58000 48 H 6 px Ryd( 2p) 0.00011 2.35919 49 H 6 py Ryd( 2p) 0.00004 2.26567 50 H 6 pz Ryd( 2p) 0.00034 2.92434 51 C 7 S Cor( 1S) 1.99946 -10.15618 52 C 7 S Val( 2S) 1.09852 -0.32960 53 C 7 S Ryd( 3S) 0.00086 1.20446 54 C 7 S Ryd( 4S) 0.00002 4.26525 55 C 7 px Val( 2p) 1.20844 -0.15886 56 C 7 px Ryd( 3p) 0.00300 0.56068 57 C 7 py Val( 2p) 1.29318 -0.16840 58 C 7 py Ryd( 3p) 0.00303 0.65053 59 C 7 pz Val( 2p) 0.87398 -0.13451 60 C 7 pz Ryd( 3p) 0.00259 0.53103 61 C 7 dxy Ryd( 3d) 0.00036 2.17538 62 C 7 dxz Ryd( 3d) 0.00061 2.12167 63 C 7 dyz Ryd( 3d) 0.00076 2.32418 64 C 7 dx2y2 Ryd( 3d) 0.00095 2.45297 65 C 7 dz2 Ryd( 3d) 0.00110 2.23581 66 H 8 S Val( 1S) 0.76250 0.01931 67 H 8 S Ryd( 2S) 0.00083 0.58615 68 H 8 px Ryd( 2p) 0.00038 2.98717 69 H 8 py Ryd( 2p) 0.00007 2.30588 70 H 8 pz Ryd( 2p) 0.00006 2.23395 71 H 9 S Val( 1S) 0.73260 0.05363 72 H 9 S Ryd( 2S) 0.00104 0.58005 73 H 9 px Ryd( 2p) 0.00011 2.35844 74 H 9 py Ryd( 2p) 0.00023 2.76511 75 H 9 pz Ryd( 2p) 0.00015 2.42545 76 H 10 S Val( 1S) 0.73249 0.05375 77 H 10 S Ryd( 2S) 0.00104 0.57996 78 H 10 px Ryd( 2p) 0.00011 2.35983 79 H 10 py Ryd( 2p) 0.00024 2.78228 80 H 10 pz Ryd( 2p) 0.00014 2.40726 81 C 11 S Cor( 1S) 1.99946 -10.15617 82 C 11 S Val( 2S) 1.09852 -0.32960 83 C 11 S Ryd( 3S) 0.00086 1.20447 84 C 11 S Ryd( 4S) 0.00002 4.26525 85 C 11 px Val( 2p) 1.20844 -0.15886 86 C 11 px Ryd( 3p) 0.00300 0.56067 87 C 11 py Val( 2p) 0.97254 -0.14248 88 C 11 py Ryd( 3p) 0.00269 0.55912 89 C 11 pz Val( 2p) 1.19462 -0.16043 90 C 11 pz Ryd( 3p) 0.00293 0.62243 91 C 11 dxy Ryd( 3d) 0.00055 2.13440 92 C 11 dxz Ryd( 3d) 0.00042 2.16266 93 C 11 dyz Ryd( 3d) 0.00094 2.24395 94 C 11 dx2y2 Ryd( 3d) 0.00103 2.40744 95 C 11 dz2 Ryd( 3d) 0.00084 2.36158 96 H 12 S Val( 1S) 0.73255 0.05368 97 H 12 S Ryd( 2S) 0.00104 0.58001 98 H 12 px Ryd( 2p) 0.00011 2.35904 99 H 12 py Ryd( 2p) 0.00005 2.26453 100 H 12 pz Ryd( 2p) 0.00033 2.92559 101 H 13 S Val( 1S) 0.73254 0.05370 102 H 13 S Ryd( 2S) 0.00104 0.58002 103 H 13 px Ryd( 2p) 0.00011 2.35923 104 H 13 py Ryd( 2p) 0.00028 2.73620 105 H 13 pz Ryd( 2p) 0.00010 2.45380 106 H 14 S Val( 1S) 0.76250 0.01931 107 H 14 S Ryd( 2S) 0.00083 0.58612 108 H 14 px Ryd( 2p) 0.00038 2.98717 109 H 14 py Ryd( 2p) 0.00006 2.25088 110 H 14 pz Ryd( 2p) 0.00007 2.28892 111 Cl 15 S Cor( 1S) 2.00000 -101.25524 112 Cl 15 S Cor( 2S) 2.00000 -9.31031 113 Cl 15 S Val( 3S) 1.99754 -0.67805 114 Cl 15 S Ryd( 4S) 0.00015 0.69477 115 Cl 15 S Ryd( 5S) 0.00000 4.39760 116 Cl 15 px Cor( 2p) 2.00000 -7.03082 117 Cl 15 px Val( 3p) 1.94490 -0.15931 118 Cl 15 px Ryd( 4p) 0.00024 0.72672 119 Cl 15 py Cor( 2p) 2.00000 -7.02941 120 Cl 15 py Val( 3p) 1.99691 -0.15672 121 Cl 15 py Ryd( 4p) 0.00005 0.58827 122 Cl 15 pz Cor( 2p) 2.00000 -7.02941 123 Cl 15 pz Val( 3p) 1.99691 -0.15672 124 Cl 15 pz Ryd( 4p) 0.00005 0.58827 125 Cl 15 dxy Ryd( 3d) 0.00008 1.04707 126 Cl 15 dxz Ryd( 3d) 0.00008 1.04707 127 Cl 15 dyz Ryd( 3d) 0.00000 1.05121 128 Cl 15 dx2y2 Ryd( 3d) 0.00023 1.10546 129 Cl 15 dz2 Ryd( 3d) 0.00008 1.06929 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.38717 0.00000 0.59078 0.02206 0.61283 N 2 -0.29340 1.99923 5.28464 0.00953 7.29340 C 3 -0.48686 1.99946 4.47412 0.01328 6.48686 H 4 0.23616 0.00000 0.76250 0.00133 0.76384 H 5 0.26593 0.00000 0.73254 0.00153 0.73407 H 6 0.26593 0.00000 0.73254 0.00153 0.73407 C 7 -0.48686 1.99946 4.47412 0.01328 6.48686 H 8 0.23617 0.00000 0.76250 0.00133 0.76383 H 9 0.26587 0.00000 0.73260 0.00153 0.73413 H 10 0.26598 0.00000 0.73249 0.00153 0.73402 C 11 -0.48686 1.99946 4.47412 0.01328 6.48686 H 12 0.26592 0.00000 0.73255 0.00153 0.73408 H 13 0.26593 0.00000 0.73254 0.00153 0.73407 H 14 0.23617 0.00000 0.76250 0.00133 0.76383 Cl 15 -0.93723 9.99999 7.93627 0.00097 17.93723 ======================================================================= * Total * 0.00000 17.99762 33.91682 0.08557 52.00000 Natural Population -------------------------------------------------------- Core 17.99762 ( 99.9868% of 18) Valence 33.91682 ( 99.7553% of 34) Natural Minimal Basis 51.91443 ( 99.8355% of 52) Natural Rydberg Basis 0.08557 ( 0.1645% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.59)2S( 0.02) N 2 [core]2S( 1.21)2p( 4.07) C 3 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 4 1S( 0.76) H 5 1S( 0.73) H 6 1S( 0.73) C 7 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 8 1S( 0.76) H 9 1S( 0.73) H 10 1S( 0.73) C 11 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 12 1S( 0.73) H 13 1S( 0.73) H 14 1S( 0.76) Cl 15 [core]3S( 2.00)3p( 5.94) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.80220 0.19780 9 13 0 4 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99760 ( 99.987% of 18) Valence Lewis 33.80460 ( 99.425% of 34) ================== ============================ Total Lewis 51.80220 ( 99.620% of 52) ----------------------------------------------------- Valence non-Lewis 0.13796 ( 0.265% of 52) Rydberg non-Lewis 0.05984 ( 0.115% of 52) ================== ============================ Total non-Lewis 0.19780 ( 0.380% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98233) BD ( 1) H 1 - N 2 ( 28.51%) 0.5339* H 1 s( 99.89%)p 0.00( 0.11%) -0.9987 0.0375 -0.0337 0.0000 0.0000 ( 71.49%) 0.8455* N 2 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.04%) 0.0001 -0.5535 0.0147 -0.0029 0.8319 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0094 2. (1.98627) BD ( 1) N 2 - C 3 ( 64.51%) 0.8032* N 2 s( 23.07%)p 3.33( 76.91%)d 0.00( 0.02%) 0.0000 -0.4803 -0.0053 0.0009 -0.3199 0.0154 0.6999 -0.0065 0.4202 -0.0039 0.0063 0.0038 -0.0109 0.0076 0.0023 ( 35.49%) 0.5957* C 3 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.15%) -0.0002 -0.4675 0.0182 -0.0028 0.2935 0.0256 -0.7133 -0.0227 -0.4283 -0.0136 0.0166 0.0100 -0.0265 0.0187 0.0055 3. (1.98627) BD ( 1) N 2 - C 7 ( 64.51%) 0.8032* N 2 s( 23.07%)p 3.33( 76.91%)d 0.00( 0.02%) 0.0000 0.4803 0.0053 -0.0009 0.3199 -0.0154 -0.0140 0.0001 0.8162 -0.0076 -0.0001 0.0073 -0.0004 0.0015 0.0134 ( 35.49%) 0.5957* C 7 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.15%) 0.0002 0.4675 -0.0182 0.0028 -0.2935 -0.0256 0.0143 0.0005 -0.8319 -0.0264 -0.0003 0.0194 -0.0010 0.0033 0.0327 4. (1.98627) BD ( 1) N 2 - C 11 ( 64.51%) 0.8032* N 2 s( 23.07%)p 3.33( 76.91%)d 0.00( 0.02%) 0.0000 0.4803 0.0053 -0.0009 0.3200 -0.0154 0.7139 -0.0066 -0.3960 0.0037 0.0064 -0.0035 -0.0105 -0.0080 -0.0029 ( 35.49%) 0.5957* C 11 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.15%) 0.0002 0.4675 -0.0182 0.0028 -0.2935 -0.0256 -0.7276 -0.0231 0.4036 0.0128 0.0169 -0.0094 -0.0255 -0.0196 -0.0070 5. (1.99402) BD ( 1) C 3 - H 4 ( 61.92%) 0.7869* C 3 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 0.5052 0.0070 -0.0006 0.8619 0.0016 0.0187 -0.0227 0.0110 -0.0136 0.0039 0.0023 0.0002 0.0198 -0.0116 ( 38.08%) 0.6171* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0219 0.0032 0.0019 6. (1.99071) BD ( 1) C 3 - H 5 ( 63.37%) 0.7961* C 3 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 0.5128 0.0007 -0.0004 -0.2909 0.0031 -0.6980 -0.0016 0.4053 -0.0211 0.0104 -0.0071 -0.0162 -0.0084 -0.0013 ( 36.63%) 0.6052* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0077 0.0197 -0.0074 7. (1.99071) BD ( 1) C 3 - H 6 ( 63.37%) 0.7961* C 3 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0007 0.0004 0.2912 -0.0031 -0.0295 0.0194 0.8065 -0.0085 0.0014 -0.0126 0.0046 -0.0025 -0.0175 ( 36.63%) 0.6052* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0077 -0.0027 -0.0208 8. (1.99402) BD ( 1) C 7 - H 8 ( 61.92%) 0.7869* C 7 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 0.5052 0.0070 -0.0006 0.8619 0.0016 -0.0012 -0.0004 -0.0217 0.0265 0.0000 -0.0045 0.0000 0.0200 -0.0113 ( 38.08%) 0.6171* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0219 0.0001 -0.0037 9. (1.99071) BD ( 1) C 7 - H 9 ( 63.37%) 0.7960* C 7 s( 26.30%)p 2.80( 73.66%)d 0.00( 0.05%) 0.0000 0.5128 0.0007 -0.0004 -0.2897 0.0031 0.7007 -0.0175 0.4015 0.0120 -0.0113 -0.0054 0.0126 -0.0114 -0.0066 ( 36.63%) 0.6052* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0077 -0.0163 -0.0133 10. (1.99071) BD ( 1) C 7 - H 10 ( 63.37%) 0.7961* C 7 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 0.5128 0.0007 -0.0004 -0.2923 0.0031 -0.7125 0.0171 0.3781 0.0125 0.0116 -0.0051 -0.0118 -0.0118 -0.0073 ( 36.63%) 0.6052* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0078 0.0167 -0.0128 11. (1.99071) BD ( 1) C 11 - H 12 ( 63.37%) 0.7961* C 11 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0007 0.0004 0.2908 -0.0031 0.0020 -0.0191 0.8072 -0.0092 -0.0010 -0.0126 -0.0035 -0.0026 -0.0177 ( 36.63%) 0.6052* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0077 0.0034 -0.0207 12. (1.99071) BD ( 1) C 11 - H 13 ( 63.37%) 0.7961* C 11 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 0.5128 0.0007 -0.0004 -0.2912 0.0031 0.6837 0.0023 0.4288 -0.0211 -0.0102 -0.0075 0.0165 -0.0078 -0.0003 ( 36.63%) 0.6052* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0077 -0.0194 -0.0081 13. (1.99402) BD ( 1) C 11 - H 14 ( 61.92%) 0.7869* C 11 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 0.5052 0.0070 -0.0006 0.8619 0.0016 -0.0188 0.0232 0.0107 -0.0128 -0.0039 0.0022 -0.0002 0.0198 -0.0116 ( 38.08%) 0.6171* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0219 -0.0032 0.0018 14. (1.99923) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99946) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99946) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99946) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 2)Cl 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 3)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 4)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 5)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99957) LP ( 1)Cl 15 s( 96.41%)p 0.04( 3.59%)d 0.00( 0.00%) 0.0000 0.0000 0.9819 -0.0013 0.0000 0.0000 -0.1896 0.0026 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0002 24. (1.99705) LP ( 2)Cl 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0050 0.0000 0.0065 0.0000 0.0000 0.0000 25. (1.99705) LP ( 3)Cl 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0050 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 0.0000 0.0000 26. (1.94346) LP ( 4)Cl 15 s( 3.60%)p26.79( 96.39%)d 0.00( 0.01%) 0.0000 0.0000 0.1896 0.0070 -0.0001 0.0000 0.9817 -0.0100 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0060 27. (0.02185) RY*( 1) H 1 s( 99.62%)p 0.00( 0.38%) 0.0395 0.9973 -0.0614 0.0000 0.0000 28. (0.00018) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 1.0000 0.0000 29. (0.00018) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 30. (0.00007) RY*( 4) H 1 s( 0.49%)p99.99( 99.51%) 31. (0.00113) RY*( 1) N 2 s( 13.10%)p 4.36( 57.10%)d 2.27( 29.80%) 0.0000 0.0292 0.2383 0.2708 -0.0015 0.7556 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 0.4728 -0.2729 32. (0.00083) RY*( 2) N 2 s( 0.00%)p 1.00( 50.33%)d 0.99( 49.67%) 0.0000 0.0000 0.0020 0.0001 0.0000 -0.0007 -0.0171 -0.7090 -0.0004 -0.0183 -0.0166 0.0001 -0.7043 -0.0086 -0.0163 33. (0.00083) RY*( 3) N 2 s( 0.00%)p 1.00( 50.33%)d 0.99( 49.67%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 -0.0179 0.0171 0.7090 -0.0003 0.0166 0.0181 -0.3521 -0.6100 34. (0.00064) RY*( 4) N 2 s( 89.81%)p 0.11( 10.07%)d 0.00( 0.11%) 0.0000 -0.0125 0.9475 -0.0155 -0.0117 -0.3172 0.0000 0.0012 0.0000 0.0000 0.0004 0.0000 0.0018 0.0292 -0.0167 35. (0.00057) RY*( 5) N 2 s( 0.00%)p 1.00( 30.87%)d 2.24( 69.13%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0001 0.0026 0.5555 0.0000 0.0082 -0.6283 -0.0100 -0.5441 -0.0099 -0.0172 36. (0.00057) RY*( 6) N 2 s( 0.00%)p 1.00( 30.87%)d 2.24( 69.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0084 0.0026 0.5555 0.0104 -0.6282 -0.0207 0.2721 0.4713 37. (0.00020) RY*( 7) N 2 s( 0.00%)p 1.00( 18.83%)d 4.31( 81.17%) 0.0000 0.0000 0.0001 0.0004 0.0000 0.0002 -0.0098 0.4338 -0.0001 0.0040 0.7776 0.0094 -0.4544 -0.0094 -0.0163 38. (0.00020) RY*( 8) N 2 s( 0.00%)p 1.00( 18.83%)d 4.31( 81.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0044 -0.0098 0.4338 -0.0090 0.7777 -0.0184 0.2272 0.3935 39. (0.00011) RY*( 9) N 2 s( 22.18%)p 0.62( 13.67%)d 2.89( 64.15%) 0.0000 0.0170 0.1591 0.4429 -0.0227 0.3690 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0000 -0.0002 -0.6937 0.4005 40. (0.00001) RY*(10) N 2 s( 75.04%)p 0.25( 19.07%)d 0.08( 5.89%) 41. (0.00288) RY*( 1) C 3 s( 1.67%)p53.02( 88.50%)d 5.89( 9.83%) 0.0000 -0.0095 0.1279 0.0155 -0.0022 -0.9216 -0.0157 -0.1618 -0.0094 -0.0953 -0.2260 -0.1358 -0.0035 0.1483 -0.0825 42. (0.00275) RY*( 2) C 3 s( 0.00%)p 1.00( 85.78%)d 0.17( 14.22%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0016 0.0147 0.4763 -0.0246 -0.7938 -0.0167 0.0268 -0.1766 -0.1655 -0.2874 43. (0.00147) RY*( 3) C 3 s( 26.93%)p 2.63( 70.89%)d 0.08( 2.18%) 0.0000 -0.0063 0.5186 -0.0174 -0.0296 0.2761 0.0333 -0.6806 0.0200 -0.4087 -0.0571 -0.0343 -0.0018 0.1148 -0.0650 44. (0.00031) RY*( 4) C 3 s( 57.53%)p 0.25( 14.13%)d 0.49( 28.34%) 0.0000 0.0063 0.7391 0.1703 0.0106 -0.1019 -0.0092 0.3099 -0.0055 0.1861 0.1925 0.1156 0.2734 -0.3934 0.0590 45. (0.00005) RY*( 5) C 3 s( 9.99%)p 1.93( 19.26%)d 7.09( 70.75%) 46. (0.00001) RY*( 6) C 3 s( 1.30%)p 0.39( 0.50%)d75.61( 98.20%) 47. (0.00001) RY*( 7) C 3 s( 4.95%)p 0.58( 2.88%)d18.62( 92.17%) 48. (0.00002) RY*( 8) C 3 s( 0.43%)p30.93( 13.41%)d99.99( 86.16%) 49. (0.00000) RY*( 9) C 3 s( 89.85%)p 0.02( 2.10%)d 0.09( 8.05%) 50. (0.00001) RY*(10) C 3 s( 7.34%)p 0.39( 2.86%)d12.23( 89.80%) 51. (0.00083) RY*( 1) H 4 s( 99.60%)p 0.00( 0.40%) 0.0002 0.9980 0.0401 -0.0424 -0.0254 52. (0.00005) RY*( 2) H 4 s( 0.10%)p99.99( 99.90%) 53. (0.00006) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 54. (0.00000) RY*( 4) H 4 s( 0.32%)p99.99( 99.68%) 55. (0.00104) RY*( 1) H 5 s( 99.92%)p 0.00( 0.08%) -0.0007 0.9996 -0.0102 -0.0256 0.0036 56. (0.00007) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00004) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 4) H 5 s( 0.12%)p99.99( 99.88%) 59. (0.00104) RY*( 1) H 6 s( 99.92%)p 0.00( 0.08%) -0.0007 0.9996 -0.0102 -0.0089 -0.0243 60. (0.00007) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 63. (0.00288) RY*( 1) C 7 s( 1.67%)p52.95( 88.50%)d 5.88( 9.83%) 0.0000 -0.0095 0.1280 0.0155 -0.0022 -0.9216 -0.0002 0.0009 0.0183 0.1879 -0.0047 0.2636 -0.0014 0.1448 -0.0886 64. (0.00275) RY*( 2) C 7 s( 0.00%)p 1.00( 85.78%)d 0.17( 14.22%) 0.0000 0.0000 0.0007 0.0000 -0.0001 -0.0039 -0.0287 -0.9256 -0.0004 -0.0146 0.0316 0.0018 0.3755 0.0070 0.0106 65. (0.00147) RY*( 3) C 7 s( 26.93%)p 2.63( 70.89%)d 0.08( 2.18%) 0.0000 -0.0063 0.5186 -0.0174 -0.0296 0.2762 0.0007 -0.0132 -0.0389 0.7937 -0.0012 0.0664 -0.0002 0.1131 -0.0677 66. (0.00031) RY*( 4) C 7 s( 57.51%)p 0.25( 14.13%)d 0.49( 28.36%) 0.0000 0.0063 0.7390 0.1702 0.0106 -0.1020 -0.0002 0.0063 0.0107 -0.3614 0.0038 -0.2247 -0.0098 -0.1659 0.4533 67. (0.00005) RY*( 5) C 7 s( 10.00%)p 1.93( 19.26%)d 7.08( 70.75%) 68. (0.00002) RY*( 6) C 7 s( 0.00%)p 1.00( 14.16%)d 6.06( 85.84%) 69. (0.00001) RY*( 7) C 7 s( 0.55%)p 4.56( 2.53%)d99.99( 96.91%) 70. (0.00001) RY*( 8) C 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.88%) 71. (0.00000) RY*( 9) C 7 s( 96.01%)p 0.02( 2.21%)d 0.02( 1.79%) 72. (0.00001) RY*(10) C 7 s( 7.31%)p 0.38( 2.74%)d12.31( 89.95%) 73. (0.00083) RY*( 1) H 8 s( 99.59%)p 0.00( 0.41%) 0.0002 0.9980 0.0401 -0.0010 0.0494 74. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00005) RY*( 3) H 8 s( 0.14%)p99.99( 99.86%) 76. (0.00000) RY*( 4) H 8 s( 0.32%)p99.99( 99.68%) 77. (0.00104) RY*( 1) H 9 s( 99.92%)p 0.00( 0.08%) -0.0007 0.9996 -0.0103 0.0160 0.0203 78. (0.00007) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00004) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%) 81. (0.00105) RY*( 1) H 10 s( 99.92%)p 0.00( 0.08%) -0.0007 0.9996 -0.0101 -0.0165 0.0199 82. (0.00007) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00004) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00001) RY*( 4) H 10 s( 0.12%)p99.99( 99.88%) 85. (0.00288) RY*( 1) C 11 s( 1.67%)p52.86( 88.50%)d 5.87( 9.83%) 0.0000 -0.0095 0.1281 0.0155 -0.0022 -0.9216 0.0160 0.1635 -0.0089 -0.0928 0.2306 -0.1278 0.0040 0.1477 -0.0834 86. (0.00275) RY*( 2) C 11 s( 0.00%)p 1.00( 85.78%)d 0.17( 14.22%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0018 0.0139 0.4494 0.0251 0.8094 -0.0148 -0.0279 -0.1989 0.1597 0.2759 87. (0.00147) RY*( 3) C 11 s( 26.93%)p 2.63( 70.89%)d 0.08( 2.17%) 0.0000 -0.0063 0.5186 -0.0174 -0.0296 0.2763 -0.0340 0.6942 0.0189 -0.3851 0.0580 -0.0322 0.0018 0.1146 -0.0650 88. (0.00031) RY*( 4) C 11 s( 57.49%)p 0.25( 14.12%)d 0.49( 28.38%) 0.0000 0.0063 0.7389 0.1702 0.0106 -0.1021 0.0094 -0.3160 -0.0052 0.1753 -0.1968 0.1092 -0.2628 -0.4028 0.0433 89. (0.00005) RY*( 5) C 11 s( 10.01%)p 1.92( 19.26%)d 7.07( 70.74%) 90. (0.00001) RY*( 6) C 11 s( 0.96%)p 0.45( 0.44%)d99.99( 98.61%) 91. (0.00001) RY*( 7) C 11 s( 6.74%)p 0.80( 5.42%)d13.04( 87.85%) 92. (0.00001) RY*( 8) C 11 s( 3.95%)p 0.73( 2.88%)d23.60( 93.17%) 93. (0.00002) RY*( 9) C 11 s( 2.20%)p 4.57( 10.06%)d39.91( 87.75%) 94. (0.00000) RY*(10) C 11 s( 90.04%)p 0.03( 2.96%)d 0.08( 6.99%) 95. (0.00104) RY*( 1) H 12 s( 99.92%)p 0.00( 0.08%) -0.0007 0.9996 -0.0102 0.0097 -0.0240 96. (0.00007) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00004) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00001) RY*( 4) H 12 s( 0.12%)p99.99( 99.88%) 99. (0.00104) RY*( 1) H 13 s( 99.92%)p 0.00( 0.08%) -0.0007 0.9996 -0.0102 0.0255 0.0045 100. (0.00007) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00004) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00001) RY*( 4) H 13 s( 0.12%)p99.99( 99.88%) 103. (0.00083) RY*( 1) H 14 s( 99.59%)p 0.00( 0.41%) 0.0002 0.9980 0.0401 0.0433 -0.0240 104. (0.00007) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00005) RY*( 3) H 14 s( 0.14%)p99.99( 99.86%) 106. (0.00000) RY*( 4) H 14 s( 0.32%)p99.99( 99.68%) 107. (0.00008) RY*( 1)Cl 15 s( 59.50%)p 0.66( 39.19%)d 0.02( 1.31%) 108. (0.00002) RY*( 2)Cl 15 s( 1.75%)p 6.03( 10.55%)d50.12( 87.70%) 109. (0.00000) RY*( 3)Cl 15 s( 37.59%)p 1.29( 48.51%)d 0.37( 13.90%) 110. (0.00000) RY*( 4)Cl 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 5)Cl 15 s( 0.00%)p 1.00(100.00%) 112. (0.00000) RY*( 6)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00000) RY*( 7)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 114. (0.00000) RY*( 8)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 115. (0.00000) RY*( 9)Cl 15 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 116. (0.00000) RY*(10)Cl 15 s( 1.37%)p 1.29( 1.77%)d70.50( 96.85%) 117. (0.03555) BD*( 1) H 1 - N 2 ( 71.49%) 0.8455* H 1 s( 99.89%)p 0.00( 0.11%) -0.9987 0.0375 -0.0337 0.0000 0.0000 ( 28.51%) -0.5339* N 2 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.04%) 0.0001 -0.5535 0.0147 -0.0029 0.8319 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0094 118. (0.01668) BD*( 1) N 2 - C 3 ( 35.49%) 0.5957* N 2 s( 23.07%)p 3.33( 76.91%)d 0.00( 0.02%) 0.0000 0.4803 0.0053 -0.0009 0.3199 -0.0154 -0.6999 0.0065 -0.4202 0.0039 -0.0063 -0.0038 0.0109 -0.0076 -0.0023 ( 64.51%) -0.8032* C 3 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.15%) 0.0002 0.4675 -0.0182 0.0028 -0.2935 -0.0256 0.7133 0.0227 0.4283 0.0136 -0.0166 -0.0100 0.0265 -0.0187 -0.0055 119. (0.01668) BD*( 1) N 2 - C 7 ( 35.49%) 0.5957* N 2 s( 23.07%)p 3.33( 76.91%)d 0.00( 0.02%) 0.0000 -0.4803 -0.0053 0.0009 -0.3199 0.0154 0.0140 -0.0001 -0.8162 0.0076 0.0001 -0.0073 0.0004 -0.0015 -0.0134 ( 64.51%) -0.8032* C 7 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.15%) -0.0002 -0.4675 0.0182 -0.0028 0.2935 0.0256 -0.0143 -0.0005 0.8319 0.0264 0.0003 -0.0194 0.0010 -0.0033 -0.0327 120. (0.01669) BD*( 1) N 2 - C 11 ( 35.49%) 0.5957* N 2 s( 23.07%)p 3.33( 76.91%)d 0.00( 0.02%) 0.0000 -0.4803 -0.0053 0.0009 -0.3200 0.0154 -0.7139 0.0066 0.3960 -0.0037 -0.0064 0.0035 0.0105 0.0080 0.0029 ( 64.51%) -0.8032* C 11 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.15%) -0.0002 -0.4675 0.0182 -0.0028 0.2935 0.0256 0.7276 0.0231 -0.4036 -0.0128 -0.0169 0.0094 0.0255 0.0196 0.0070 121. (0.00560) BD*( 1) C 3 - H 4 ( 38.08%) 0.6171* C 3 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 -0.5052 -0.0070 0.0006 -0.8619 -0.0016 -0.0187 0.0227 -0.0110 0.0136 -0.0039 -0.0023 -0.0002 -0.0198 0.0116 ( 61.92%) -0.7869* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0219 -0.0032 -0.0019 122. (0.00593) BD*( 1) C 3 - H 5 ( 36.63%) 0.6052* C 3 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0007 0.0004 0.2909 -0.0031 0.6980 0.0016 -0.4053 0.0211 -0.0104 0.0071 0.0162 0.0084 0.0013 ( 63.37%) -0.7961* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0077 -0.0197 0.0074 123. (0.00593) BD*( 1) C 3 - H 6 ( 36.63%) 0.6052* C 3 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 0.5128 0.0007 -0.0004 -0.2912 0.0031 0.0295 -0.0194 -0.8065 0.0085 -0.0014 0.0126 -0.0046 0.0025 0.0175 ( 63.37%) -0.7961* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0077 0.0027 0.0208 124. (0.00560) BD*( 1) C 7 - H 8 ( 38.08%) 0.6171* C 7 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 -0.5052 -0.0070 0.0006 -0.8619 -0.0016 0.0012 0.0004 0.0217 -0.0265 0.0000 0.0045 0.0000 -0.0200 0.0113 ( 61.92%) -0.7869* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0219 -0.0001 0.0037 125. (0.00593) BD*( 1) C 7 - H 9 ( 36.63%) 0.6052* C 7 s( 26.30%)p 2.80( 73.66%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0007 0.0004 0.2897 -0.0031 -0.7007 0.0175 -0.4015 -0.0120 0.0113 0.0054 -0.0126 0.0114 0.0066 ( 63.37%) -0.7960* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0077 0.0163 0.0133 126. (0.00593) BD*( 1) C 7 - H 10 ( 36.63%) 0.6052* C 7 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0007 0.0004 0.2923 -0.0031 0.7125 -0.0171 -0.3781 -0.0125 -0.0116 0.0051 0.0118 0.0118 0.0073 ( 63.37%) -0.7961* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0078 -0.0167 0.0128 127. (0.00593) BD*( 1) C 11 - H 12 ( 36.63%) 0.6052* C 11 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 0.5128 0.0007 -0.0004 -0.2908 0.0031 -0.0020 0.0191 -0.8072 0.0092 0.0010 0.0126 0.0035 0.0026 0.0177 ( 63.37%) -0.7961* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0013 0.0077 -0.0034 0.0207 128. (0.00593) BD*( 1) C 11 - H 13 ( 36.63%) 0.6052* C 11 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.05%) 0.0000 -0.5128 -0.0007 0.0004 0.2912 -0.0031 -0.6837 -0.0023 -0.4288 0.0211 0.0102 0.0075 -0.0165 0.0078 0.0003 ( 63.37%) -0.7961* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0013 -0.0077 0.0194 0.0081 129. (0.00560) BD*( 1) C 11 - H 14 ( 38.08%) 0.6171* C 11 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 -0.5052 -0.0070 0.0006 -0.8619 -0.0016 0.0188 -0.0232 -0.0107 0.0128 0.0039 -0.0022 0.0002 -0.0198 0.0116 ( 61.92%) -0.7869* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0219 0.0032 -0.0018 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 2 - C 3 119.0 292.4 118.8 293.7 1.2 -- -- -- 3. BD ( 1) N 2 - C 7 19.5 357.2 20.7 357.4 1.2 -- -- -- 4. BD ( 1) N 2 - C 11 117.2 68.0 117.0 66.7 1.2 -- -- -- 24. LP ( 2)Cl 15 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 3)Cl 15 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 4)Cl 15 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 2 / 41. RY*( 1) C 3 0.67 1.63 0.029 1. BD ( 1) H 1 - N 2 / 63. RY*( 1) C 7 0.67 1.63 0.029 1. BD ( 1) H 1 - N 2 / 85. RY*( 1) C 11 0.67 1.63 0.029 1. BD ( 1) H 1 - N 2 /118. BD*( 1) N 2 - C 3 1.27 1.09 0.033 1. BD ( 1) H 1 - N 2 /119. BD*( 1) N 2 - C 7 1.27 1.09 0.033 1. BD ( 1) H 1 - N 2 /120. BD*( 1) N 2 - C 11 1.27 1.09 0.033 1. BD ( 1) H 1 - N 2 /121. BD*( 1) C 3 - H 4 1.18 1.27 0.035 1. BD ( 1) H 1 - N 2 /124. BD*( 1) C 7 - H 8 1.18 1.27 0.035 1. BD ( 1) H 1 - N 2 /129. BD*( 1) C 11 - H 14 1.18 1.27 0.035 2. BD ( 1) N 2 - C 3 / 63. RY*( 1) C 7 0.56 1.56 0.027 2. BD ( 1) N 2 - C 3 / 64. RY*( 2) C 7 0.89 1.68 0.035 2. BD ( 1) N 2 - C 3 / 85. RY*( 1) C 11 0.56 1.56 0.026 2. BD ( 1) N 2 - C 3 / 86. RY*( 2) C 11 0.90 1.68 0.035 2. BD ( 1) N 2 - C 3 /117. BD*( 1) H 1 - N 2 2.59 1.77 0.061 2. BD ( 1) N 2 - C 3 /119. BD*( 1) N 2 - C 7 0.91 1.02 0.027 2. BD ( 1) N 2 - C 3 /120. BD*( 1) N 2 - C 11 0.91 1.02 0.027 2. BD ( 1) N 2 - C 3 /125. BD*( 1) C 7 - H 9 1.47 1.23 0.038 2. BD ( 1) N 2 - C 3 /128. BD*( 1) C 11 - H 13 1.47 1.23 0.038 3. BD ( 1) N 2 - C 7 / 41. RY*( 1) C 3 0.56 1.56 0.026 3. BD ( 1) N 2 - C 7 / 42. RY*( 2) C 3 0.90 1.68 0.035 3. BD ( 1) N 2 - C 7 / 85. RY*( 1) C 11 0.56 1.56 0.026 3. BD ( 1) N 2 - C 7 / 86. RY*( 2) C 11 0.89 1.68 0.035 3. BD ( 1) N 2 - C 7 /117. BD*( 1) H 1 - N 2 2.59 1.77 0.061 3. BD ( 1) N 2 - C 7 /118. BD*( 1) N 2 - C 3 0.91 1.02 0.027 3. BD ( 1) N 2 - C 7 /120. BD*( 1) N 2 - C 11 0.91 1.02 0.027 3. BD ( 1) N 2 - C 7 /123. BD*( 1) C 3 - H 6 1.47 1.23 0.038 3. BD ( 1) N 2 - C 7 /127. BD*( 1) C 11 - H 12 1.47 1.23 0.038 4. BD ( 1) N 2 - C 11 / 41. RY*( 1) C 3 0.56 1.56 0.026 4. BD ( 1) N 2 - C 11 / 42. RY*( 2) C 3 0.89 1.68 0.035 4. BD ( 1) N 2 - C 11 / 63. RY*( 1) C 7 0.55 1.56 0.026 4. BD ( 1) N 2 - C 11 / 64. RY*( 2) C 7 0.90 1.68 0.035 4. BD ( 1) N 2 - C 11 /117. BD*( 1) H 1 - N 2 2.59 1.77 0.061 4. BD ( 1) N 2 - C 11 /118. BD*( 1) N 2 - C 3 0.91 1.02 0.027 4. BD ( 1) N 2 - C 11 /119. BD*( 1) N 2 - C 7 0.91 1.02 0.027 4. BD ( 1) N 2 - C 11 /122. BD*( 1) C 3 - H 5 1.47 1.23 0.038 4. BD ( 1) N 2 - C 11 /126. BD*( 1) C 7 - H 10 1.47 1.23 0.038 5. BD ( 1) C 3 - H 4 /117. BD*( 1) H 1 - N 2 2.05 1.58 0.051 6. BD ( 1) C 3 - H 5 /120. BD*( 1) N 2 - C 11 2.93 0.82 0.044 6. BD ( 1) C 3 - H 5 /123. BD*( 1) C 3 - H 6 0.54 1.03 0.021 7. BD ( 1) C 3 - H 6 /119. BD*( 1) N 2 - C 7 2.93 0.82 0.044 7. BD ( 1) C 3 - H 6 /122. BD*( 1) C 3 - H 5 0.54 1.03 0.021 8. BD ( 1) C 7 - H 8 /117. BD*( 1) H 1 - N 2 2.05 1.58 0.051 9. BD ( 1) C 7 - H 9 /118. BD*( 1) N 2 - C 3 2.93 0.82 0.044 9. BD ( 1) C 7 - H 9 /126. BD*( 1) C 7 - H 10 0.54 1.03 0.021 10. BD ( 1) C 7 - H 10 /120. BD*( 1) N 2 - C 11 2.93 0.82 0.044 10. BD ( 1) C 7 - H 10 /125. BD*( 1) C 7 - H 9 0.54 1.03 0.021 11. BD ( 1) C 11 - H 12 /119. BD*( 1) N 2 - C 7 2.93 0.82 0.044 11. BD ( 1) C 11 - H 12 /128. BD*( 1) C 11 - H 13 0.54 1.03 0.021 12. BD ( 1) C 11 - H 13 /118. BD*( 1) N 2 - C 3 2.93 0.82 0.044 12. BD ( 1) C 11 - H 13 /127. BD*( 1) C 11 - H 12 0.54 1.03 0.021 13. BD ( 1) C 11 - H 14 /117. BD*( 1) H 1 - N 2 2.05 1.58 0.051 14. CR ( 1) N 2 / 27. RY*( 1) H 1 1.98 14.89 0.154 14. CR ( 1) N 2 / 43. RY*( 3) C 3 1.05 15.03 0.112 14. CR ( 1) N 2 / 65. RY*( 3) C 7 1.05 15.03 0.112 14. CR ( 1) N 2 / 87. RY*( 3) C 11 1.05 15.03 0.112 14. CR ( 1) N 2 /117. BD*( 1) H 1 - N 2 2.88 15.27 0.189 15. CR ( 1) C 3 / 55. RY*( 1) H 5 0.55 10.73 0.068 15. CR ( 1) C 3 / 59. RY*( 1) H 6 0.55 10.73 0.068 16. CR ( 1) C 7 / 77. RY*( 1) H 9 0.55 10.73 0.068 16. CR ( 1) C 7 / 81. RY*( 1) H 10 0.55 10.73 0.068 17. CR ( 1) C 11 / 95. RY*( 1) H 12 0.55 10.73 0.068 17. CR ( 1) C 11 / 99. RY*( 1) H 13 0.55 10.73 0.068 from unit 1 to unit 2 None above threshold from unit 2 to unit 1 19. CR ( 2)Cl 15 /117. BD*( 1) H 1 - N 2 0.06 10.30 0.023 23. LP ( 1)Cl 15 /117. BD*( 1) H 1 - N 2 0.64 1.64 0.029 24. LP ( 2)Cl 15 / 63. RY*( 1) C 7 0.06 0.93 0.007 26. LP ( 4)Cl 15 / 27. RY*( 1) H 1 0.44 0.78 0.017 26. LP ( 4)Cl 15 / 39. RY*( 9) N 2 0.19 3.14 0.022 26. LP ( 4)Cl 15 /117. BD*( 1) H 1 - N 2 7.28 1.17 0.083 26. LP ( 4)Cl 15 /118. BD*( 1) N 2 - C 3 0.20 0.41 0.008 26. LP ( 4)Cl 15 /119. BD*( 1) N 2 - C 7 0.20 0.41 0.008 26. LP ( 4)Cl 15 /120. BD*( 1) N 2 - C 11 0.20 0.41 0.008 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H10N) 1. BD ( 1) H 1 - N 2 1.98233 -0.85921 120(g),119(g),118(g),121(v) 124(v),129(v),41(v),63(v) 85(v) 2. BD ( 1) N 2 - C 3 1.98627 -0.78796 117(g),125(v),128(v),119(g) 120(g),86(v),64(v),63(v) 85(v) 3. BD ( 1) N 2 - C 7 1.98627 -0.78796 117(g),123(v),127(v),118(g) 120(g),42(v),86(v),85(v) 41(v) 4. BD ( 1) N 2 - C 11 1.98627 -0.78796 117(g),122(v),126(v),118(g) 119(g),64(v),42(v),41(v) 63(v) 5. BD ( 1) C 3 - H 4 1.99402 -0.59660 117(v) 6. BD ( 1) C 3 - H 5 1.99071 -0.58772 120(v),123(g) 7. BD ( 1) C 3 - H 6 1.99071 -0.58772 119(v),122(g) 8. BD ( 1) C 7 - H 8 1.99402 -0.59660 117(v) 9. BD ( 1) C 7 - H 9 1.99071 -0.58774 118(v),126(g) 10. BD ( 1) C 7 - H 10 1.99071 -0.58770 120(v),125(g) 11. BD ( 1) C 11 - H 12 1.99071 -0.58772 119(v),128(g) 12. BD ( 1) C 11 - H 13 1.99071 -0.58772 118(v),127(g) 13. BD ( 1) C 11 - H 14 1.99402 -0.59660 117(v) 14. CR ( 1) N 2 1.99923 -14.28227 117(g),27(v),43(v),65(v) 87(v) 15. CR ( 1) C 3 1.99946 -10.15600 55(v),59(v) 16. CR ( 1) C 7 1.99946 -10.15600 81(v),77(v) 17. CR ( 1) C 11 1.99946 -10.15600 95(v),99(v) 27. RY*( 1) H 1 0.02185 0.60324 28. RY*( 2) H 1 0.00018 2.55390 29. RY*( 3) H 1 0.00018 2.55389 30. RY*( 4) H 1 0.00007 3.78730 31. RY*( 1) N 2 0.00113 1.86112 32. RY*( 2) N 2 0.00083 1.56359 33. RY*( 3) N 2 0.00083 1.56358 34. RY*( 4) N 2 0.00064 1.61986 35. RY*( 5) N 2 0.00057 1.64117 36. RY*( 6) N 2 0.00057 1.64119 37. RY*( 7) N 2 0.00020 1.92608 38. RY*( 8) N 2 0.00020 1.92609 39. RY*( 9) N 2 0.00011 2.95339 40. RY*( 10) N 2 0.00001 3.03163 41. RY*( 1) C 3 0.00288 0.76912 42. RY*( 2) C 3 0.00275 0.88856 43. RY*( 3) C 3 0.00147 0.74361 44. RY*( 4) C 3 0.00031 1.52665 45. RY*( 5) C 3 0.00005 2.06705 46. RY*( 6) C 3 0.00001 2.24924 47. RY*( 7) C 3 0.00001 2.19491 48. RY*( 8) C 3 0.00002 2.08131 49. RY*( 9) C 3 0.00000 3.88387 50. RY*( 10) C 3 0.00001 2.08706 51. RY*( 1) H 4 0.00083 0.58401 52. RY*( 2) H 4 0.00005 2.28889 53. RY*( 3) H 4 0.00006 2.30015 54. RY*( 4) H 4 0.00000 2.93483 55. RY*( 1) H 5 0.00104 0.57487 56. RY*( 2) H 5 0.00007 2.29927 57. RY*( 3) H 5 0.00004 2.34183 58. RY*( 4) H 5 0.00001 2.90736 59. RY*( 1) H 6 0.00104 0.57488 60. RY*( 2) H 6 0.00007 2.29929 61. RY*( 3) H 6 0.00004 2.34193 62. RY*( 4) H 6 0.00001 2.90728 63. RY*( 1) C 7 0.00288 0.76915 64. RY*( 2) C 7 0.00275 0.88855 65. RY*( 3) C 7 0.00147 0.74355 66. RY*( 4) C 7 0.00031 1.52683 67. RY*( 5) C 7 0.00005 2.06704 68. RY*( 6) C 7 0.00002 2.07619 69. RY*( 7) C 7 0.00001 2.11574 70. RY*( 8) C 7 0.00001 2.18139 71. RY*( 9) C 7 0.00000 3.98716 72. RY*( 10) C 7 0.00001 2.13579 73. RY*( 1) H 8 0.00083 0.58399 74. RY*( 2) H 8 0.00007 2.30589 75. RY*( 3) H 8 0.00005 2.28313 76. RY*( 4) H 8 0.00000 2.93484 77. RY*( 1) H 9 0.00104 0.57492 78. RY*( 2) H 9 0.00007 2.29920 79. RY*( 3) H 9 0.00004 2.34170 80. RY*( 4) H 9 0.00001 2.90742 81. RY*( 1) H 10 0.00105 0.57485 82. RY*( 2) H 10 0.00007 2.29936 83. RY*( 3) H 10 0.00004 2.34210 84. RY*( 4) H 10 0.00001 2.90719 85. RY*( 1) C 11 0.00288 0.76920 86. RY*( 2) C 11 0.00275 0.88855 87. RY*( 3) C 11 0.00147 0.74347 88. RY*( 4) C 11 0.00031 1.52703 89. RY*( 5) C 11 0.00005 2.06707 90. RY*( 6) C 11 0.00001 2.23901 91. RY*( 7) C 11 0.00001 2.19351 92. RY*( 8) C 11 0.00001 2.18005 93. RY*( 9) C 11 0.00002 2.06503 94. RY*( 10) C 11 0.00000 3.81848 95. RY*( 1) H 12 0.00104 0.57489 96. RY*( 2) H 12 0.00007 2.29926 97. RY*( 3) H 12 0.00004 2.34188 98. RY*( 4) H 12 0.00001 2.90732 99. RY*( 1) H 13 0.00104 0.57491 100. RY*( 2) H 13 0.00007 2.29929 101. RY*( 3) H 13 0.00004 2.34200 102. RY*( 4) H 13 0.00001 2.90724 103. RY*( 1) H 14 0.00083 0.58397 104. RY*( 2) H 14 0.00007 2.30588 105. RY*( 3) H 14 0.00005 2.28311 106. RY*( 4) H 14 0.00000 2.93485 117. BD*( 1) H 1 - N 2 0.03555 0.98484 118. BD*( 1) N 2 - C 3 0.01668 0.23081 119. BD*( 1) N 2 - C 7 0.01668 0.23081 120. BD*( 1) N 2 - C 11 0.01669 0.23081 121. BD*( 1) C 3 - H 4 0.00560 0.41265 122. BD*( 1) C 3 - H 5 0.00593 0.44039 123. BD*( 1) C 3 - H 6 0.00593 0.44039 124. BD*( 1) C 7 - H 8 0.00560 0.41266 125. BD*( 1) C 7 - H 9 0.00593 0.44034 126. BD*( 1) C 7 - H 10 0.00593 0.44043 127. BD*( 1) C 11 - H 12 0.00593 0.44038 128. BD*( 1) C 11 - H 13 0.00593 0.44039 129. BD*( 1) C 11 - H 14 0.00560 0.41266 ------------------------------- Total Lewis 33.86508 ( 99.4196%) Valence non-Lewis 0.13796 ( 0.4050%) Rydberg non-Lewis 0.05972 ( 0.1753%) ------------------------------- Total unit 1 34.06276 (100.0000%) Charge unit 1 0.93724 Molecular unit 2 (Cl) 18. CR ( 1)Cl 15 2.00000 -101.25524 19. CR ( 2)Cl 15 2.00000 -9.31032 117(r) 20. CR ( 3)Cl 15 2.00000 -7.03082 21. CR ( 4)Cl 15 2.00000 -7.02941 22. CR ( 5)Cl 15 2.00000 -7.02941 23. LP ( 1)Cl 15 1.99957 -0.65586 117(r) 24. LP ( 2)Cl 15 1.99705 -0.15677 63(r) 25. LP ( 3)Cl 15 1.99705 -0.15677 26. LP ( 4)Cl 15 1.94346 -0.18161 117(r),27(r),118(r),119(r) 120(r),39(r) 107. RY*( 1)Cl 15 0.00008 0.91771 108. RY*( 2)Cl 15 0.00002 1.01181 109. RY*( 3)Cl 15 0.00000 0.63118 110. RY*( 4)Cl 15 0.00000 0.58828 111. RY*( 5)Cl 15 0.00000 0.58828 112. RY*( 6)Cl 15 0.00000 1.04711 113. RY*( 7)Cl 15 0.00000 1.04711 114. RY*( 8)Cl 15 0.00000 1.05121 115. RY*( 9)Cl 15 0.00000 4.39739 116. RY*( 10)Cl 15 0.00000 1.03586 ------------------------------- Total Lewis 17.93712 ( 99.9994%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00011 ( 0.0006%) ------------------------------- Total unit 2 17.93723 (100.0000%) Charge unit 2 -0.93723 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003132 0.000002175 -0.420626526 2 7 -0.000005099 0.000008763 0.415725931 3 6 0.008507356 -0.000003628 -0.004756684 4 1 -0.001742010 0.000001801 0.014692406 5 1 0.006249952 -0.010929768 -0.007138657 6 1 0.006250064 0.010926724 -0.007144719 7 6 -0.004251525 -0.007375005 -0.004753328 8 1 0.000886094 0.001502080 0.014694080 9 1 -0.012595555 0.000059227 -0.007117679 10 1 0.006330199 -0.010871395 -0.007159162 11 6 -0.004250812 0.007360226 -0.004746862 12 1 0.006342430 0.010876632 -0.007136273 13 1 -0.012585994 -0.000048131 -0.007145223 14 1 0.000867249 -0.001508573 0.014694424 15 17 0.000000782 -0.000001128 0.017918273 ------------------------------------------------------------------- Cartesian Forces: Max 0.420626526 RMS 0.088477765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.402708253 RMS 0.049703365 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.02979 0.04354 0.04996 0.04996 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16238 Eigenvalues --- 0.16238 0.35740 0.35740 0.35740 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 1.11153 RFO step: Lambda=-1.38628848D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03045918 RMS(Int)= 0.00861343 Iteration 2 RMS(Cart)= 0.01130622 RMS(Int)= 0.00006910 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.51178 0.40271 0.00000 0.27038 0.27038 1.78216 R2 4.53534 -0.01792 0.00000 -0.08930 -0.08930 4.44605 R3 2.77790 0.01671 0.00000 0.02828 0.02828 2.80618 R4 2.77790 0.01672 0.00000 0.02829 0.02829 2.80619 R5 2.77790 0.01671 0.00000 0.02828 0.02828 2.80618 R6 2.02201 0.01469 0.00000 0.02414 0.02414 2.04614 R7 2.02201 0.01425 0.00000 0.02341 0.02341 2.04542 R8 2.02201 0.01425 0.00000 0.02341 0.02341 2.04542 R9 2.02201 0.01469 0.00000 0.02414 0.02414 2.04615 R10 2.02201 0.01424 0.00000 0.02340 0.02340 2.04541 R11 2.02201 0.01425 0.00000 0.02341 0.02341 2.04542 R12 2.02201 0.01425 0.00000 0.02341 0.02341 2.04541 R13 2.02201 0.01425 0.00000 0.02341 0.02341 2.04541 R14 2.02201 0.01469 0.00000 0.02414 0.02414 2.04615 A1 1.91063 -0.00281 0.00000 -0.01294 -0.01284 1.89779 A2 1.91063 -0.00280 0.00000 -0.01292 -0.01282 1.89781 A3 1.91063 -0.00280 0.00000 -0.01292 -0.01282 1.89782 A4 1.91063 0.00280 0.00000 0.01292 0.01264 1.92327 A5 1.91063 0.00281 0.00000 0.01293 0.01265 1.92329 A6 1.91063 0.00281 0.00000 0.01294 0.01266 1.92329 A7 1.91063 -0.00139 0.00000 -0.00313 -0.00314 1.90750 A8 1.91063 -0.00151 0.00000 -0.00464 -0.00465 1.90598 A9 1.91063 -0.00152 0.00000 -0.00464 -0.00466 1.90598 A10 1.91063 0.00213 0.00000 0.00677 0.00676 1.91740 A11 1.91063 0.00214 0.00000 0.00677 0.00677 1.91740 A12 1.91063 0.00015 0.00000 -0.00113 -0.00115 1.90948 A13 1.91063 -0.00139 0.00000 -0.00314 -0.00314 1.90749 A14 1.91063 -0.00150 0.00000 -0.00461 -0.00462 1.90601 A15 1.91063 -0.00152 0.00000 -0.00467 -0.00468 1.90595 A16 1.91063 0.00213 0.00000 0.00675 0.00675 1.91738 A17 1.91063 0.00214 0.00000 0.00678 0.00678 1.91741 A18 1.91063 0.00015 0.00000 -0.00112 -0.00115 1.90949 A19 1.91063 -0.00151 0.00000 -0.00464 -0.00466 1.90598 A20 1.91063 -0.00151 0.00000 -0.00464 -0.00465 1.90598 A21 1.91063 -0.00138 0.00000 -0.00313 -0.00313 1.90751 A22 1.91063 0.00015 0.00000 -0.00113 -0.00116 1.90948 A23 1.91063 0.00213 0.00000 0.00676 0.00676 1.91739 A24 1.91063 0.00213 0.00000 0.00677 0.00677 1.91740 A25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 A26 3.14159 0.00001 0.00000 0.00003 0.00003 3.14162 D1 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D2 -1.04739 0.00084 0.00000 0.00353 0.00353 -1.04386 D3 1.04700 -0.00084 0.00000 -0.00353 -0.00352 1.04349 D4 -1.04739 -0.00344 0.00000 -0.01584 -0.01589 -1.06328 D5 1.04700 -0.00260 0.00000 -0.01231 -0.01237 1.03464 D6 3.14140 -0.00428 0.00000 -0.01937 -0.01941 3.12199 D7 1.04700 0.00344 0.00000 0.01584 0.01589 1.06289 D8 3.14140 0.00427 0.00000 0.01937 0.01941 -3.12238 D9 -1.04739 0.00260 0.00000 0.01230 0.01236 -1.03503 D10 3.13965 0.00000 0.00000 0.00001 0.00001 3.13967 D11 -1.04914 0.00084 0.00000 0.00354 0.00353 -1.04561 D12 1.04526 -0.00084 0.00000 -0.00351 -0.00351 1.04175 D13 1.04526 0.00344 0.00000 0.01587 0.01592 1.06118 D14 3.13965 0.00428 0.00000 0.01939 0.01944 -3.12410 D15 -1.04914 0.00261 0.00000 0.01234 0.01240 -1.03674 D16 -1.04914 -0.00343 0.00000 -0.01580 -0.01585 -1.06499 D17 1.04526 -0.00259 0.00000 -0.01228 -0.01234 1.03292 D18 3.13965 -0.00427 0.00000 -0.01933 -0.01937 3.12028 D19 -1.04746 0.00084 0.00000 0.00353 0.00352 -1.04394 D20 1.04694 -0.00084 0.00000 -0.00353 -0.00352 1.04341 D21 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D22 1.04693 -0.00260 0.00000 -0.01231 -0.01237 1.03456 D23 3.14133 -0.00428 0.00000 -0.01937 -0.01942 3.12191 D24 -1.04746 -0.00344 0.00000 -0.01584 -0.01589 -1.06335 D25 3.14133 0.00427 0.00000 0.01935 0.01939 -3.12246 D26 -1.04746 0.00259 0.00000 0.01229 0.01235 -1.03511 D27 1.04694 0.00343 0.00000 0.01582 0.01588 1.06281 Item Value Threshold Converged? Maximum Force 0.402708 0.000015 NO RMS Force 0.049703 0.000010 NO Maximum Displacement 0.213399 0.000060 NO RMS Displacement 0.038777 0.000040 NO Predicted change in Energy=-7.409192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506186 0.082655 -0.112926 2 7 0 0.506183 0.082653 0.830151 3 6 0 1.912461 0.082638 1.307129 4 1 0 1.922964 0.082827 2.389850 5 1 0 2.414737 -0.800867 0.934703 6 1 0 2.414856 0.965943 0.934389 7 6 0 -0.196941 -1.135224 1.307147 8 1 0 -0.200477 -1.145285 2.389868 9 1 0 -1.213748 -1.127631 0.936205 10 1 0 0.315840 -2.011921 0.932950 11 6 0 -0.196943 1.300520 1.307157 12 1 0 0.317100 2.177262 0.934805 13 1 0 -1.213084 1.294002 0.934364 14 1 0 -0.202418 1.309472 2.389880 15 17 0 0.506257 0.082627 -2.465672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 0.943077 0.000000 3 C 1.998541 1.484967 0.000000 4 H 2.875961 2.107115 1.082773 0.000000 5 H 2.349618 2.105734 1.082388 1.772063 0.000000 6 H 2.349487 2.105730 1.082388 1.772067 1.766810 7 C 1.998556 1.484970 2.435728 2.673929 2.659205 8 H 2.875968 2.107112 2.672944 2.453011 3.012553 9 H 2.350243 2.105754 3.372762 3.662958 3.643169 10 H 2.348901 2.105715 2.660148 3.015522 2.423225 11 C 1.998555 1.484965 2.435739 2.673763 3.372747 12 H 2.349654 2.105729 2.659183 3.013738 3.642710 13 H 2.349482 2.105732 3.372742 3.663357 4.189220 14 H 2.875976 2.107121 2.673983 2.453957 3.663410 15 Cl 2.352746 3.295822 4.026343 5.057980 3.998176 6 7 8 9 10 6 H 0.000000 7 C 3.372735 0.000000 8 H 3.662741 1.082774 0.000000 9 H 4.189251 1.082383 1.772052 0.000000 10 H 3.643287 1.082389 1.772076 1.766811 0.000000 11 C 2.659397 2.435745 2.674741 2.658462 3.372720 12 H 2.422370 3.372750 3.663934 3.642227 4.189183 13 H 3.642743 2.659446 3.015624 2.421634 3.642353 14 H 3.014397 2.673739 2.454758 3.012546 3.663726 15 Cl 3.997926 4.026390 5.058015 3.999489 3.996751 11 12 13 14 15 11 C 0.000000 12 H 1.082387 0.000000 13 H 1.082386 1.766808 0.000000 14 H 1.082774 1.772061 1.772065 0.000000 15 Cl 4.026411 3.998315 3.997975 5.058039 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.114605 0.000026 0.000022 2 7 0 0.828471 0.000010 0.000006 3 6 0 1.305416 -0.526613 -1.303956 4 1 0 2.388137 -0.530388 -1.313787 5 1 0 0.932972 -1.533914 -1.438838 6 1 0 0.932670 0.104300 -2.100557 7 6 0 1.305476 -0.865968 1.108015 8 1 0 2.388198 -0.873989 1.115040 9 1 0 0.934559 -0.478163 2.048005 10 1 0 0.931260 -1.870890 0.960842 11 6 0 1.305503 1.392555 0.195916 12 1 0 0.933145 2.013021 -0.609027 13 1 0 0.932734 1.767026 1.140572 14 1 0 2.388227 1.402889 0.197619 15 17 0 -2.467351 0.000010 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8589714 1.4195035 1.4195004 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 230.2708282444 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.94D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948256 -0.317507 -0.000003 0.000005 Ang= -37.02 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.277900986 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005146 0.000002025 -0.119994640 2 7 -0.000017540 0.000009566 0.113435393 3 6 0.005032067 -0.000008165 -0.003803205 4 1 -0.001035702 0.000002079 0.005830031 5 1 0.001936750 -0.003830551 -0.003457781 6 1 0.001939375 0.003826665 -0.003460531 7 6 -0.002508386 -0.004354570 -0.003796235 8 1 0.000520728 0.000891707 0.005830648 9 1 -0.004288861 0.000236248 -0.003455350 10 1 0.002347425 -0.003589199 -0.003463584 11 6 -0.002503633 0.004355167 -0.003789897 12 1 0.002348813 0.003592357 -0.003457375 13 1 -0.004281686 -0.000237761 -0.003461264 14 1 0.000514340 -0.000895604 0.005831292 15 17 0.000001455 0.000000037 0.021212498 ------------------------------------------------------------------- Cartesian Forces: Max 0.119994640 RMS 0.024999023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098782141 RMS 0.012656177 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.76D-02 DEPred=-7.41D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2315D-01 Trust test= 9.13D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04606600 RMS(Int)= 0.04168844 Iteration 2 RMS(Cart)= 0.03202113 RMS(Int)= 0.01725572 Iteration 3 RMS(Cart)= 0.02271215 RMS(Int)= 0.00040170 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00040170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78216 0.09878 0.54075 0.00000 0.54075 2.32291 R2 4.44605 -0.02121 -0.17860 0.00000 -0.17860 4.26745 R3 2.80618 0.00588 0.05657 0.00000 0.05657 2.86275 R4 2.80619 0.00588 0.05658 0.00000 0.05658 2.86276 R5 2.80618 0.00588 0.05656 0.00000 0.05656 2.86274 R6 2.04614 0.00582 0.04827 0.00000 0.04827 2.09442 R7 2.04542 0.00521 0.04682 0.00000 0.04682 2.09223 R8 2.04542 0.00522 0.04682 0.00000 0.04682 2.09223 R9 2.04615 0.00582 0.04828 0.00000 0.04828 2.09442 R10 2.04541 0.00521 0.04680 0.00000 0.04680 2.09221 R11 2.04542 0.00522 0.04682 0.00000 0.04682 2.09224 R12 2.04541 0.00521 0.04682 0.00000 0.04682 2.09223 R13 2.04541 0.00521 0.04681 0.00000 0.04681 2.09223 R14 2.04615 0.00582 0.04828 0.00000 0.04828 2.09443 A1 1.89779 -0.00191 -0.02568 0.00000 -0.02507 1.87273 A2 1.89781 -0.00191 -0.02564 0.00000 -0.02503 1.87279 A3 1.89782 -0.00191 -0.02563 0.00000 -0.02502 1.87280 A4 1.92327 0.00185 0.02527 0.00000 0.02362 1.94689 A5 1.92329 0.00186 0.02531 0.00000 0.02366 1.94694 A6 1.92329 0.00186 0.02531 0.00000 0.02366 1.94695 A7 1.90750 -0.00075 -0.00627 0.00000 -0.00629 1.90121 A8 1.90598 -0.00127 -0.00930 0.00000 -0.00940 1.89658 A9 1.90598 -0.00127 -0.00932 0.00000 -0.00941 1.89657 A10 1.91740 0.00149 0.01353 0.00000 0.01351 1.93091 A11 1.91740 0.00149 0.01354 0.00000 0.01352 1.93092 A12 1.90948 0.00027 -0.00231 0.00000 -0.00249 1.90699 A13 1.90749 -0.00075 -0.00629 0.00000 -0.00630 1.90119 A14 1.90601 -0.00126 -0.00925 0.00000 -0.00934 1.89667 A15 1.90595 -0.00128 -0.00937 0.00000 -0.00946 1.89649 A16 1.91738 0.00149 0.01350 0.00000 0.01348 1.93087 A17 1.91741 0.00149 0.01356 0.00000 0.01355 1.93096 A18 1.90949 0.00027 -0.00230 0.00000 -0.00247 1.90701 A19 1.90598 -0.00127 -0.00932 0.00000 -0.00941 1.89657 A20 1.90598 -0.00128 -0.00931 0.00000 -0.00940 1.89658 A21 1.90751 -0.00074 -0.00625 0.00000 -0.00627 1.90123 A22 1.90948 0.00027 -0.00231 0.00000 -0.00249 1.90699 A23 1.91739 0.00149 0.01352 0.00000 0.01350 1.93089 A24 1.91740 0.00149 0.01353 0.00000 0.01352 1.93091 A25 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 A26 3.14162 0.00001 0.00006 0.00000 0.00006 3.14169 D1 3.14141 0.00000 0.00001 0.00000 0.00001 3.14142 D2 -1.04386 0.00060 0.00705 0.00000 0.00701 -1.03685 D3 1.04349 -0.00059 -0.00704 0.00000 -0.00699 1.03649 D4 -1.06328 -0.00239 -0.03178 0.00000 -0.03205 -1.09533 D5 1.03464 -0.00180 -0.02474 0.00000 -0.02505 1.00958 D6 3.12199 -0.00299 -0.03883 0.00000 -0.03905 3.08293 D7 1.06289 0.00239 0.03177 0.00000 0.03205 1.09494 D8 -3.12238 0.00299 0.03882 0.00000 0.03904 -3.08334 D9 -1.03503 0.00180 0.02472 0.00000 0.02504 -1.00999 D10 3.13967 0.00000 0.00002 0.00000 0.00003 3.13969 D11 -1.04561 0.00060 0.00706 0.00000 0.00701 -1.03859 D12 1.04175 -0.00059 -0.00701 0.00000 -0.00697 1.03478 D13 1.06118 0.00240 0.03184 0.00000 0.03211 1.09329 D14 -3.12410 0.00299 0.03887 0.00000 0.03910 -3.08500 D15 -1.03674 0.00180 0.02480 0.00000 0.02512 -1.01162 D16 -1.06499 -0.00239 -0.03171 0.00000 -0.03198 -1.09697 D17 1.03292 -0.00179 -0.02468 0.00000 -0.02499 1.00793 D18 3.12028 -0.00298 -0.03875 0.00000 -0.03897 3.08131 D19 -1.04394 0.00060 0.00705 0.00000 0.00700 -1.03693 D20 1.04341 -0.00059 -0.00704 0.00000 -0.00700 1.03641 D21 3.14134 0.00000 0.00001 0.00000 0.00001 3.14135 D22 1.03456 -0.00179 -0.02474 0.00000 -0.02506 1.00951 D23 3.12191 -0.00299 -0.03883 0.00000 -0.03906 3.08285 D24 -1.06335 -0.00239 -0.03178 0.00000 -0.03205 -1.09539 D25 -3.12246 0.00298 0.03879 0.00000 0.03901 -3.08345 D26 -1.03511 0.00179 0.02469 0.00000 0.02501 -1.01010 D27 1.06281 0.00239 0.03175 0.00000 0.03202 1.09483 Item Value Threshold Converged? Maximum Force 0.098782 0.000015 NO RMS Force 0.012656 0.000010 NO Maximum Displacement 0.425984 0.000060 NO RMS Displacement 0.077047 0.000040 NO Predicted change in Energy=-1.078235D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506167 0.082677 -0.338347 2 7 0 0.506154 0.082669 0.890883 3 6 0 1.952521 0.082625 1.341378 4 1 0 1.984073 0.082799 2.449247 5 1 0 2.449565 -0.820310 0.937069 6 1 0 2.449697 0.985348 0.936760 7 6 0 -0.216985 -1.169938 1.341433 8 1 0 -0.231005 -1.198198 2.449305 9 1 0 -1.248054 -1.148217 0.938689 10 1 0 0.315293 -2.051737 0.935321 11 6 0 -0.216993 1.335246 1.341460 12 1 0 0.316495 2.217184 0.937257 13 1 0 -1.247341 1.314523 0.936795 14 1 0 -0.232981 1.362404 2.449335 15 17 0 0.506368 0.082595 -2.596584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.229230 0.000000 3 C 2.216623 1.514900 0.000000 4 H 3.155136 2.147729 1.108318 0.000000 5 H 2.493765 2.143443 1.107163 1.821805 0.000000 6 H 2.493596 2.143430 1.107163 1.821816 1.805658 7 C 2.216676 1.514909 2.505129 2.764283 2.719603 8 H 3.155165 2.147720 2.763294 2.558813 3.100824 9 H 2.494637 2.143505 3.452653 3.774100 3.712130 10 H 2.492867 2.143384 2.720460 3.103715 2.464048 11 C 2.216674 1.514896 2.505165 2.764146 3.452605 12 H 2.493845 2.143426 2.719603 3.102020 3.711652 13 H 2.493637 2.143436 3.452590 3.774479 4.269031 14 H 3.155188 2.147747 2.764385 2.559827 3.774552 15 Cl 2.258237 3.487467 4.195105 5.257758 4.132548 6 7 8 9 10 6 H 0.000000 7 C 3.452566 0.000000 8 H 3.773834 1.108321 0.000000 9 H 4.269130 1.107148 1.821770 0.000000 10 H 3.712085 1.107166 1.821844 1.805662 0.000000 11 C 2.719824 2.505184 2.765114 2.718989 3.452525 12 H 2.463325 3.452616 3.775034 3.711299 4.268922 13 H 3.711664 2.719910 3.103932 2.462741 3.711272 14 H 3.102711 2.764138 2.560603 3.100910 3.774812 15 Cl 4.132314 4.195242 5.257865 4.134133 4.131131 11 12 13 14 15 11 C 0.000000 12 H 1.107161 0.000000 13 H 1.107159 1.805653 0.000000 14 H 1.108323 1.821800 1.821811 0.000000 15 Cl 4.195304 4.132863 4.132543 5.257932 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.316641 0.000083 0.000068 2 7 0 0.912589 0.000028 0.000016 3 6 0 1.362988 -0.549398 -1.337965 4 1 0 2.470855 -0.561267 -1.367278 5 1 0 0.958629 -1.573437 -1.454782 6 1 0 0.958355 0.096853 -2.140736 7 6 0 1.363162 -0.884060 1.144709 8 1 0 2.471035 -0.904925 1.168352 9 1 0 0.960488 -0.472325 2.090280 10 1 0 0.956999 -1.901931 0.987272 11 6 0 1.363238 1.433385 0.193186 12 1 0 0.959016 2.046615 -0.635281 13 1 0 0.958640 1.805583 1.154212 14 1 0 2.471114 1.464533 0.197601 15 17 0 -2.574879 0.000027 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076648 1.3061797 1.3061711 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 222.4831087342 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 6.79D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002894 -0.000008 0.000007 Ang= 0.33 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.278455515 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003617 0.000000378 0.026174619 2 7 -0.000019332 0.000006492 -0.039227099 3 6 -0.003560971 -0.000006036 -0.003731730 4 1 0.000297559 -0.000000895 -0.009914921 5 1 -0.005399237 0.008968589 0.003777292 6 1 -0.005396452 -0.008967194 0.003779193 7 6 0.001798316 0.003087631 -0.003721566 8 1 -0.000168948 -0.000250305 -0.009918039 9 1 0.010468029 0.000184463 0.003751622 10 1 -0.005055767 0.009154881 0.003802415 11 6 0.001793234 -0.003085422 -0.003716842 12 1 -0.005068714 -0.009156887 0.003775670 13 1 0.010463905 -0.000194513 0.003780217 14 1 -0.000146731 0.000258452 -0.009916550 15 17 -0.000001274 0.000000365 0.031305720 ------------------------------------------------------------------- Cartesian Forces: Max 0.039227099 RMS 0.009799982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057480339 RMS 0.009493197 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.02804 0.03757 0.05151 0.05151 0.06149 Eigenvalues --- 0.06149 0.06149 0.06236 0.06236 0.06239 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.17197 Eigenvalues --- 0.17197 0.30174 0.35740 0.35740 0.36183 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.39720 RFO step: Lambda=-6.97059879D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.57221. Iteration 1 RMS(Cart)= 0.05558786 RMS(Int)= 0.01690983 Iteration 2 RMS(Cart)= 0.02357650 RMS(Int)= 0.00005109 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32291 -0.05748 -0.30942 0.03632 -0.27310 2.04981 R2 4.26745 -0.03131 0.10219 -0.41972 -0.31753 3.94992 R3 2.86275 -0.01523 -0.03237 -0.01368 -0.04605 2.81670 R4 2.86276 -0.01524 -0.03237 -0.01369 -0.04607 2.81670 R5 2.86274 -0.01524 -0.03236 -0.01369 -0.04606 2.81668 R6 2.09442 -0.00990 -0.02762 -0.00643 -0.03406 2.06036 R7 2.09223 -0.01112 -0.02679 -0.00858 -0.03537 2.05687 R8 2.09223 -0.01112 -0.02679 -0.00857 -0.03536 2.05687 R9 2.09442 -0.00991 -0.02762 -0.00644 -0.03406 2.06036 R10 2.09221 -0.01111 -0.02678 -0.00857 -0.03535 2.05686 R11 2.09224 -0.01112 -0.02679 -0.00857 -0.03536 2.05688 R12 2.09223 -0.01112 -0.02679 -0.00857 -0.03536 2.05687 R13 2.09223 -0.01112 -0.02679 -0.00857 -0.03536 2.05687 R14 2.09443 -0.00990 -0.02763 -0.00643 -0.03406 2.06037 A1 1.87273 -0.00058 0.01434 0.00125 0.01552 1.88825 A2 1.87279 -0.00058 0.01432 0.00125 0.01550 1.88829 A3 1.87280 -0.00058 0.01432 0.00130 0.01554 1.88834 A4 1.94689 0.00053 -0.01351 -0.00120 -0.01451 1.93237 A5 1.94694 0.00053 -0.01354 -0.00116 -0.01449 1.93245 A6 1.94695 0.00054 -0.01354 -0.00112 -0.01447 1.93249 A7 1.90121 0.00119 0.00360 0.00226 0.00586 1.90707 A8 1.89658 -0.00083 0.00538 -0.00388 0.00153 1.89811 A9 1.89657 -0.00083 0.00538 -0.00386 0.00155 1.89812 A10 1.93091 -0.00002 -0.00773 0.00132 -0.00640 1.92450 A11 1.93092 -0.00002 -0.00774 0.00131 -0.00642 1.92450 A12 1.90699 0.00047 0.00142 0.00264 0.00413 1.91112 A13 1.90119 0.00120 0.00361 0.00230 0.00591 1.90710 A14 1.89667 -0.00084 0.00534 -0.00389 0.00148 1.89816 A15 1.89649 -0.00082 0.00541 -0.00388 0.00156 1.89805 A16 1.93087 -0.00002 -0.00771 0.00133 -0.00638 1.92449 A17 1.93096 -0.00003 -0.00775 0.00130 -0.00645 1.92451 A18 1.90701 0.00047 0.00142 0.00264 0.00411 1.91112 A19 1.89657 -0.00083 0.00538 -0.00386 0.00155 1.89812 A20 1.89658 -0.00083 0.00538 -0.00391 0.00149 1.89808 A21 1.90123 0.00119 0.00359 0.00228 0.00587 1.90711 A22 1.90699 0.00047 0.00142 0.00265 0.00413 1.91112 A23 1.93089 -0.00002 -0.00773 0.00133 -0.00639 1.92450 A24 1.93091 -0.00002 -0.00773 0.00131 -0.00642 1.92450 A25 3.14156 0.00000 0.00001 -0.00020 -0.00019 3.14137 A26 3.14169 0.00001 -0.00004 0.00058 0.00054 3.14223 D1 3.14142 0.00000 -0.00001 -0.00003 -0.00004 3.14138 D2 -1.03685 0.00019 -0.00401 0.00059 -0.00340 -1.04026 D3 1.03649 -0.00019 0.00400 -0.00066 0.00333 1.03982 D4 -1.09533 -0.00076 0.01834 0.00157 0.01995 -1.07538 D5 1.00958 -0.00057 0.01433 0.00220 0.01658 1.02617 D6 3.08293 -0.00095 0.02235 0.00095 0.02332 3.10625 D7 1.09494 0.00076 -0.01834 -0.00171 -0.02008 1.07485 D8 -3.08334 0.00095 -0.02234 -0.00109 -0.02345 -3.10678 D9 -1.00999 0.00057 -0.01433 -0.00234 -0.01671 -1.02670 D10 3.13969 0.00000 -0.00001 0.00003 0.00002 3.13971 D11 -1.03859 0.00019 -0.00401 0.00069 -0.00331 -1.04190 D12 1.03478 -0.00019 0.00399 -0.00059 0.00338 1.03817 D13 1.09329 0.00076 -0.01837 -0.00157 -0.01998 1.07330 D14 -3.08500 0.00095 -0.02237 -0.00092 -0.02331 -3.10830 D15 -1.01162 0.00058 -0.01437 -0.00219 -0.01661 -1.02823 D16 -1.09697 -0.00075 0.01830 0.00173 0.02007 -1.07691 D17 1.00793 -0.00056 0.01430 0.00239 0.01674 1.02467 D18 3.08131 -0.00094 0.02230 0.00112 0.02343 3.10474 D19 -1.03693 0.00019 -0.00401 0.00068 -0.00331 -1.04025 D20 1.03641 -0.00019 0.00401 -0.00058 0.00341 1.03982 D21 3.14135 0.00000 -0.00001 0.00002 0.00001 3.14136 D22 1.00951 -0.00057 0.01434 0.00233 0.01672 1.02623 D23 3.08285 -0.00095 0.02235 0.00107 0.02344 3.10629 D24 -1.09539 -0.00076 0.01834 0.00167 0.02004 -1.07535 D25 -3.08345 0.00095 -0.02232 -0.00100 -0.02334 -3.10679 D26 -1.01010 0.00057 -0.01431 -0.00226 -0.01662 -1.02672 D27 1.09483 0.00076 -0.01832 -0.00166 -0.02001 1.07482 Item Value Threshold Converged? Maximum Force 0.057480 0.000015 NO RMS Force 0.009493 0.000010 NO Maximum Displacement 0.503768 0.000060 NO RMS Displacement 0.076319 0.000040 NO Predicted change in Energy=-1.211053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.505980 0.082767 -0.239794 2 7 0 0.506068 0.082724 0.844918 3 6 0 1.922161 0.082642 1.310071 4 1 0 1.942769 0.082818 2.400173 5 1 0 2.417332 -0.806346 0.923773 6 1 0 2.417541 0.971387 0.923481 7 6 0 -0.201847 -1.143658 1.310247 8 1 0 -0.210331 -1.162433 2.400349 9 1 0 -1.219906 -1.127330 0.925539 10 1 0 0.319234 -2.016928 0.922172 11 6 0 -0.201860 1.309026 1.310410 12 1 0 0.320366 2.182442 0.924219 13 1 0 -1.219264 1.293691 0.923926 14 1 0 -0.212209 1.326587 2.400519 15 17 0 0.506938 0.082284 -2.330002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.084712 0.000000 3 C 2.099441 1.490533 0.000000 4 H 3.005627 2.117293 1.090297 0.000000 5 H 2.407836 2.109406 1.088448 1.787618 0.000000 6 H 2.407679 2.109413 1.088449 1.787620 1.777733 7 C 2.099467 1.490532 2.452594 2.700289 2.668939 8 H 3.005658 2.117312 2.699341 2.487266 3.035076 9 H 2.408530 2.109435 3.388876 3.693442 3.651374 10 H 2.407023 2.109364 2.669838 3.037974 2.422298 11 C 2.099496 1.490524 2.452649 2.700112 3.388872 12 H 2.407907 2.109404 2.669043 3.036289 3.651043 13 H 2.407707 2.109372 3.388850 3.693775 4.199403 14 H 3.005684 2.117312 2.700373 2.488150 3.693868 15 Cl 2.090208 3.174920 3.905507 4.943295 3.876379 6 7 8 9 10 6 H 0.000000 7 C 3.388834 0.000000 8 H 3.693243 1.090297 0.000000 9 H 4.199481 1.088444 1.787607 0.000000 10 H 3.651427 1.088452 1.787626 1.777736 0.000000 11 C 2.669265 2.452684 2.701138 2.668403 3.388840 12 H 2.421734 3.388903 3.694427 3.650621 4.199371 13 H 3.651059 2.669279 3.038143 2.421022 3.650641 14 H 3.037004 2.700168 2.489021 3.035248 3.694189 15 Cl 3.876346 3.905985 4.943684 3.878621 3.875379 11 12 13 14 15 11 C 0.000000 12 H 1.088448 0.000000 13 H 1.088446 1.777735 0.000000 14 H 1.090299 1.787620 1.787615 0.000000 15 Cl 3.906391 3.877554 3.877542 4.944015 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.285816 0.000409 0.000394 2 7 0 0.798896 0.000077 0.000063 3 6 0 1.263615 -0.457350 -1.340268 4 1 0 2.353710 -0.464102 -1.360092 5 1 0 0.877029 -1.458510 -1.521783 6 1 0 0.877008 0.223937 -2.095983 7 6 0 1.264255 -0.932157 1.065928 8 1 0 2.354358 -0.947453 1.079757 9 1 0 0.879863 -0.587895 2.024279 10 1 0 0.875888 -1.926808 0.854816 11 6 0 1.264793 1.389161 0.274007 12 1 0 0.878575 2.047271 -0.502168 13 1 0 0.878620 1.703245 1.241962 14 1 0 2.354908 1.408857 0.277868 15 17 0 -2.376023 0.000152 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7997229 1.5045527 1.5045347 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 231.7630555527 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 6.15D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 -0.030410 -0.000045 0.000053 Ang= -3.49 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.299331198 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011118 -0.000005323 -0.015094847 2 7 0.000013379 -0.000009639 0.007245987 3 6 0.000078198 0.000005812 -0.003908950 4 1 0.000108631 0.000002312 0.001393279 5 1 0.000729079 -0.000421944 -0.001173344 6 1 0.000725159 0.000418261 -0.001174139 7 6 -0.000035217 -0.000071995 -0.003905987 8 1 -0.000059935 -0.000095444 0.001396000 9 1 -0.000729313 -0.000424056 -0.001174813 10 1 0.000000192 -0.000837645 -0.001170875 11 6 -0.000042705 0.000065291 -0.003900724 12 1 0.000001663 0.000842409 -0.001171653 13 1 -0.000731284 0.000426638 -0.001171499 14 1 -0.000061457 0.000100533 0.001396315 15 17 -0.000007508 0.000004792 0.022415249 ------------------------------------------------------------------- Cartesian Forces: Max 0.022415249 RMS 0.004338340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022415251 RMS 0.003085473 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.09D-02 DEPred=-1.21D-02 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4853D-01 1.3481D+00 Trust test= 1.72D+00 RLast= 4.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.02023 0.04027 0.05088 0.05089 0.06118 Eigenvalues --- 0.06118 0.06118 0.06206 0.06206 0.06210 Eigenvalues --- 0.15810 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16790 Eigenvalues --- 0.16792 0.19128 0.35740 0.35740 0.36122 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.43109 RFO step: Lambda=-1.16882696D-02 EMin= 2.29999989D-03 Quartic linear search produced a step of 0.22791. Iteration 1 RMS(Cart)= 0.04416182 RMS(Int)= 0.04828231 Iteration 2 RMS(Cart)= 0.02358988 RMS(Int)= 0.02384756 Iteration 3 RMS(Cart)= 0.02303568 RMS(Int)= 0.00040552 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00040552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04981 -0.00732 -0.06224 0.06575 0.00351 2.05332 R2 3.94992 -0.02242 -0.07237 -0.52087 -0.59324 3.35668 R3 2.81670 0.00004 -0.01049 0.01035 -0.00014 2.81656 R4 2.81670 0.00005 -0.01050 0.01039 -0.00010 2.81659 R5 2.81668 0.00006 -0.01050 0.01044 -0.00006 2.81662 R6 2.06036 0.00139 -0.00776 0.01300 0.00524 2.06560 R7 2.05687 0.00109 -0.00806 0.01201 0.00395 2.06082 R8 2.05687 0.00109 -0.00806 0.01199 0.00393 2.06080 R9 2.06036 0.00140 -0.00776 0.01301 0.00525 2.06561 R10 2.05686 0.00109 -0.00806 0.01200 0.00394 2.06080 R11 2.05688 0.00109 -0.00806 0.01199 0.00393 2.06081 R12 2.05687 0.00109 -0.00806 0.01201 0.00395 2.06082 R13 2.05687 0.00109 -0.00806 0.01201 0.00395 2.06081 R14 2.06037 0.00140 -0.00776 0.01302 0.00525 2.06562 A1 1.88825 -0.00136 0.00354 -0.03442 -0.03026 1.85799 A2 1.88829 -0.00135 0.00353 -0.03433 -0.03018 1.85811 A3 1.88834 -0.00135 0.00354 -0.03432 -0.03016 1.85817 A4 1.93237 0.00129 -0.00331 0.03271 0.02771 1.96008 A5 1.93245 0.00129 -0.00330 0.03266 0.02766 1.96010 A6 1.93249 0.00129 -0.00330 0.03268 0.02769 1.96018 A7 1.90707 0.00040 0.00134 0.00437 0.00570 1.91277 A8 1.89811 -0.00018 0.00035 -0.00275 -0.00241 1.89570 A9 1.89812 -0.00019 0.00035 -0.00278 -0.00244 1.89568 A10 1.92450 0.00023 -0.00146 0.00529 0.00383 1.92833 A11 1.92450 0.00023 -0.00146 0.00529 0.00382 1.92832 A12 1.91112 -0.00050 0.00094 -0.00961 -0.00870 1.90242 A13 1.90710 0.00040 0.00135 0.00439 0.00574 1.91283 A14 1.89816 -0.00018 0.00034 -0.00271 -0.00239 1.89577 A15 1.89805 -0.00019 0.00036 -0.00277 -0.00243 1.89562 A16 1.92449 0.00023 -0.00145 0.00524 0.00378 1.92827 A17 1.92451 0.00023 -0.00147 0.00529 0.00381 1.92832 A18 1.91112 -0.00051 0.00094 -0.00962 -0.00871 1.90241 A19 1.89812 -0.00019 0.00035 -0.00278 -0.00244 1.89568 A20 1.89808 -0.00017 0.00034 -0.00265 -0.00233 1.89575 A21 1.90711 0.00041 0.00134 0.00444 0.00578 1.91288 A22 1.91112 -0.00051 0.00094 -0.00963 -0.00872 1.90240 A23 1.92450 0.00023 -0.00146 0.00522 0.00376 1.92826 A24 1.92450 0.00022 -0.00146 0.00522 0.00375 1.92825 A25 3.14137 0.00000 -0.00004 0.00039 0.00035 3.14172 A26 3.14223 0.00000 0.00012 -0.00037 -0.00025 3.14198 D1 3.14138 0.00000 -0.00001 -0.00002 -0.00002 3.14135 D2 -1.04026 0.00041 -0.00078 0.00738 0.00660 -1.03366 D3 1.03982 -0.00041 0.00076 -0.00739 -0.00662 1.03320 D4 -1.07538 -0.00173 0.00455 -0.04375 -0.03946 -1.11484 D5 1.02617 -0.00131 0.00378 -0.03635 -0.03284 0.99333 D6 3.10625 -0.00214 0.00531 -0.05112 -0.04606 3.06019 D7 1.07485 0.00172 -0.00458 0.04374 0.03943 1.11428 D8 -3.10678 0.00213 -0.00534 0.05113 0.04605 -3.06074 D9 -1.02670 0.00131 -0.00381 0.03637 0.03283 -0.99388 D10 3.13971 0.00000 0.00000 0.00008 0.00009 3.13979 D11 -1.04190 0.00041 -0.00075 0.00745 0.00669 -1.03521 D12 1.03817 -0.00041 0.00077 -0.00730 -0.00653 1.03164 D13 1.07330 0.00173 -0.00455 0.04387 0.03958 1.11288 D14 -3.10830 0.00214 -0.00531 0.05123 0.04618 -3.06213 D15 -1.02823 0.00132 -0.00379 0.03648 0.03296 -0.99527 D16 -1.07691 -0.00172 0.00457 -0.04360 -0.03929 -1.11620 D17 1.02467 -0.00131 0.00382 -0.03624 -0.03269 0.99198 D18 3.10474 -0.00213 0.00534 -0.05099 -0.04591 3.05883 D19 -1.04025 0.00041 -0.00076 0.00731 0.00654 -1.03370 D20 1.03982 -0.00041 0.00078 -0.00744 -0.00665 1.03316 D21 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14134 D22 1.02623 -0.00132 0.00381 -0.03651 -0.03297 0.99326 D23 3.10629 -0.00214 0.00534 -0.05125 -0.04617 3.06013 D24 -1.07535 -0.00173 0.00457 -0.04384 -0.03954 -1.11489 D25 -3.10679 0.00213 -0.00532 0.05100 0.04594 -3.06086 D26 -1.02672 0.00131 -0.00379 0.03626 0.03274 -0.99399 D27 1.07482 0.00172 -0.00456 0.04366 0.03937 1.11418 Item Value Threshold Converged? Maximum Force 0.022415 0.000015 NO RMS Force 0.003085 0.000010 NO Maximum Displacement 0.631993 0.000060 NO RMS Displacement 0.084857 0.000040 NO Predicted change in Energy=-1.065303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506080 0.082614 -0.219287 2 7 0 0.506098 0.082641 0.867281 3 6 0 1.935520 0.082621 1.289440 4 1 0 1.995394 0.082892 2.380867 5 1 0 2.419142 -0.805345 0.880907 6 1 0 2.419274 0.970301 0.880467 7 6 0 -0.208503 -1.155277 1.289685 8 1 0 -0.236774 -1.207959 2.381124 9 1 0 -1.219866 -1.129598 0.882574 10 1 0 0.317561 -2.017967 0.879458 11 6 0 -0.208512 1.320558 1.289724 12 1 0 0.318690 2.183397 0.881268 13 1 0 -1.219209 1.295837 0.880891 14 1 0 -0.238606 1.372217 2.381167 15 17 0 0.506685 0.082739 -1.995566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.086568 0.000000 3 C 2.078354 1.490458 0.000000 4 H 2.996474 2.123427 1.093068 0.000000 5 H 2.378803 2.109133 1.090538 1.793991 0.000000 6 H 2.378604 2.109113 1.090529 1.793981 1.775646 7 C 2.078461 1.490477 2.475727 2.753343 2.682176 8 H 2.996589 2.123494 2.752495 2.578540 3.076790 9 H 2.379589 2.109197 3.404625 3.748722 3.653426 10 H 2.378071 2.109087 2.682973 3.079441 2.426333 11 C 2.078523 1.490491 2.475754 2.753109 3.404579 12 H 2.378996 2.109145 2.682165 3.077704 3.653010 13 H 2.378849 2.109198 3.404573 3.748978 4.201496 14 H 2.996663 2.123544 2.753497 2.579363 3.749157 15 Cl 1.776279 2.862847 3.582294 4.622706 3.566551 6 7 8 9 10 6 H 0.000000 7 C 3.404520 0.000000 8 H 3.748517 1.093075 0.000000 9 H 4.201538 1.090530 1.793953 0.000000 10 H 3.653347 1.090534 1.793991 1.775639 0.000000 11 C 2.682429 2.475835 2.754151 2.681767 3.404529 12 H 2.425707 3.404627 3.749587 3.652820 4.201365 13 H 3.653017 2.682648 3.079752 2.425436 3.652802 14 H 3.078629 2.753264 2.580177 3.076968 3.749373 15 Cl 3.566136 3.582883 4.623208 3.568533 3.565739 11 12 13 14 15 11 C 0.000000 12 H 1.090536 0.000000 13 H 1.090534 1.775640 0.000000 14 H 1.093079 1.793959 1.793947 0.000000 15 Cl 3.582853 3.567111 3.567117 4.623202 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.364842 -0.000020 0.000349 2 7 0 0.721726 0.000003 0.000042 3 6 0 1.143513 -0.199651 -1.415478 4 1 0 2.234924 -0.207746 -1.475090 5 1 0 0.734887 -1.146456 -1.770240 6 1 0 0.734383 0.611770 -2.018357 7 6 0 1.144360 -1.125983 0.880417 8 1 0 2.235808 -1.174201 0.915481 9 1 0 0.737510 -0.959308 1.878389 10 1 0 0.734026 -2.053688 0.480098 11 6 0 1.144310 1.325589 0.534651 12 1 0 0.735686 2.106344 -0.107781 13 1 0 0.735740 1.442265 1.539003 14 1 0 2.235759 1.380944 0.556949 15 17 0 -2.141121 0.000021 0.000198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7162388 1.7725980 1.7725642 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 239.5341136487 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.84D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995554 -0.094190 -0.000008 -0.000046 Ang= -10.81 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.308858501 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003314 0.000010819 -0.022319950 2 7 -0.000014040 0.000000862 0.022021297 3 6 -0.003731688 0.000000517 -0.000226431 4 1 0.001050763 -0.000001239 0.000120554 5 1 -0.000297941 0.000226477 -0.000238904 6 1 -0.000295787 -0.000223929 -0.000243370 7 6 0.001872155 0.003230686 -0.000229138 8 1 -0.000527398 -0.000903964 0.000115564 9 1 0.000342420 0.000147169 -0.000244020 10 1 -0.000040577 0.000367373 -0.000238925 11 6 0.001862361 -0.003228259 -0.000230928 12 1 -0.000046658 -0.000369903 -0.000244202 13 1 0.000346630 -0.000154087 -0.000245098 14 1 -0.000515983 0.000899895 0.000115212 15 17 -0.000000944 -0.000002417 0.002088339 ------------------------------------------------------------------- Cartesian Forces: Max 0.022319950 RMS 0.004793281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020231612 RMS 0.002629501 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.53D-03 DEPred=-1.07D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 1.4270D+00 1.8648D+00 Trust test= 8.94D-01 RLast= 6.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.02538 0.03420 0.05208 0.05209 0.06073 Eigenvalues --- 0.06073 0.06074 0.06223 0.06241 0.06242 Eigenvalues --- 0.15901 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.17597 Eigenvalues --- 0.17598 0.24479 0.35740 0.35740 0.36251 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.44035 RFO step: Lambda=-2.60698583D-03 EMin= 2.29999965D-03 Quartic linear search produced a step of 0.06821. Iteration 1 RMS(Cart)= 0.01967543 RMS(Int)= 0.00016264 Iteration 2 RMS(Cart)= 0.00017479 RMS(Int)= 0.00006026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 0.02023 0.00024 0.11073 0.11097 2.16429 R2 3.35668 -0.00209 -0.04047 -0.12854 -0.16901 3.18767 R3 2.81656 -0.00331 -0.00001 -0.00568 -0.00569 2.81086 R4 2.81659 -0.00332 -0.00001 -0.00571 -0.00572 2.81087 R5 2.81662 -0.00333 0.00000 -0.00575 -0.00575 2.81087 R6 2.06560 0.00018 0.00036 0.00517 0.00553 2.07113 R7 2.06082 -0.00023 0.00027 0.00345 0.00372 2.06454 R8 2.06080 -0.00022 0.00027 0.00346 0.00373 2.06453 R9 2.06561 0.00017 0.00036 0.00516 0.00551 2.07113 R10 2.06080 -0.00022 0.00027 0.00346 0.00373 2.06453 R11 2.06081 -0.00022 0.00027 0.00346 0.00373 2.06454 R12 2.06082 -0.00022 0.00027 0.00346 0.00373 2.06454 R13 2.06081 -0.00023 0.00027 0.00345 0.00372 2.06453 R14 2.06562 0.00017 0.00036 0.00516 0.00551 2.07113 A1 1.85799 -0.00016 -0.00206 -0.00649 -0.00847 1.84951 A2 1.85811 -0.00016 -0.00206 -0.00652 -0.00849 1.84961 A3 1.85817 -0.00017 -0.00206 -0.00656 -0.00854 1.84963 A4 1.96008 0.00014 0.00189 0.00574 0.00740 1.96748 A5 1.96010 0.00015 0.00189 0.00576 0.00742 1.96752 A6 1.96018 0.00014 0.00189 0.00574 0.00740 1.96758 A7 1.91277 0.00184 0.00039 0.01375 0.01415 1.92693 A8 1.89570 -0.00070 -0.00016 -0.00714 -0.00734 1.88836 A9 1.89568 -0.00069 -0.00017 -0.00712 -0.00732 1.88836 A10 1.92833 -0.00032 0.00026 0.00144 0.00171 1.93004 A11 1.92832 -0.00032 0.00026 0.00148 0.00175 1.93008 A12 1.90242 0.00017 -0.00059 -0.00280 -0.00348 1.89894 A13 1.91283 0.00183 0.00039 0.01370 0.01411 1.92694 A14 1.89577 -0.00070 -0.00016 -0.00716 -0.00735 1.88842 A15 1.89562 -0.00069 -0.00017 -0.00712 -0.00731 1.88830 A16 1.92827 -0.00032 0.00026 0.00145 0.00172 1.92999 A17 1.92832 -0.00032 0.00026 0.00148 0.00176 1.93008 A18 1.90241 0.00017 -0.00059 -0.00276 -0.00343 1.89898 A19 1.89568 -0.00069 -0.00017 -0.00710 -0.00730 1.88837 A20 1.89575 -0.00071 -0.00016 -0.00720 -0.00739 1.88836 A21 1.91288 0.00182 0.00039 0.01363 0.01403 1.92692 A22 1.90240 0.00017 -0.00059 -0.00276 -0.00343 1.89897 A23 1.92826 -0.00031 0.00026 0.00150 0.00177 1.93003 A24 1.92825 -0.00031 0.00026 0.00153 0.00180 1.93005 A25 3.14172 -0.00001 0.00002 -0.00158 -0.00156 3.14016 A26 3.14198 0.00000 -0.00002 -0.00028 -0.00030 3.14169 D1 3.14135 0.00000 0.00000 -0.00002 -0.00002 3.14133 D2 -1.03366 0.00029 0.00045 0.00566 0.00608 -1.02758 D3 1.03320 -0.00029 -0.00045 -0.00576 -0.00619 1.02701 D4 -1.11484 -0.00022 -0.00269 -0.00873 -0.01146 -1.12630 D5 0.99333 0.00007 -0.00224 -0.00305 -0.00536 0.98797 D6 3.06019 -0.00051 -0.00314 -0.01447 -0.01762 3.04257 D7 1.11428 0.00022 0.00269 0.00873 0.01146 1.12574 D8 -3.06074 0.00051 0.00314 0.01441 0.01756 -3.04318 D9 -0.99388 -0.00007 0.00224 0.00300 0.00530 -0.98858 D10 3.13979 0.00000 0.00001 0.00024 0.00025 3.14004 D11 -1.03521 0.00029 0.00046 0.00590 0.00633 -1.02889 D12 1.03164 -0.00029 -0.00045 -0.00547 -0.00589 1.02575 D13 1.11288 0.00022 0.00270 0.00894 0.01167 1.12455 D14 -3.06213 0.00051 0.00315 0.01459 0.01775 -3.04438 D15 -0.99527 -0.00007 0.00225 0.00322 0.00553 -0.98974 D16 -1.11620 -0.00022 -0.00268 -0.00854 -0.01126 -1.12746 D17 0.99198 0.00007 -0.00223 -0.00289 -0.00518 0.98680 D18 3.05883 -0.00051 -0.00313 -0.01426 -0.01740 3.04144 D19 -1.03370 0.00029 0.00045 0.00582 0.00624 -1.02746 D20 1.03316 -0.00029 -0.00045 -0.00556 -0.00599 1.02718 D21 3.14134 0.00000 0.00000 0.00012 0.00012 3.14146 D22 0.99326 0.00008 -0.00225 -0.00289 -0.00520 0.98806 D23 3.06013 -0.00051 -0.00315 -0.01427 -0.01743 3.04270 D24 -1.11489 -0.00022 -0.00270 -0.00859 -0.01132 -1.12621 D25 -3.06086 0.00051 0.00313 0.01458 0.01772 -3.04313 D26 -0.99399 -0.00007 0.00223 0.00320 0.00549 -0.98850 D27 1.11418 0.00022 0.00269 0.00888 0.01160 1.12578 Item Value Threshold Converged? Maximum Force 0.020232 0.000015 NO RMS Force 0.002630 0.000010 NO Maximum Displacement 0.090883 0.000060 NO RMS Displacement 0.019671 0.000040 NO Predicted change in Energy=-1.562053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506178 0.083099 -0.260629 2 7 0 0.506157 0.082846 0.884661 3 6 0 1.936194 0.082723 1.293913 4 1 0 2.020936 0.082749 2.386625 5 1 0 2.411749 -0.805671 0.871810 6 1 0 2.411928 0.970975 0.871721 7 6 0 -0.208791 -1.155703 1.293747 8 1 0 -0.249764 -1.230066 2.386447 9 1 0 -1.216491 -1.122745 0.873013 10 1 0 0.321868 -2.011572 0.870112 11 6 0 -0.208794 1.321201 1.294323 12 1 0 0.322808 2.177412 0.872568 13 1 0 -1.215900 1.289197 0.872100 14 1 0 -0.251240 1.394173 2.387064 15 17 0 0.506135 0.081054 -1.947473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.145291 0.000000 3 C 2.112237 1.487445 0.000000 4 H 3.049991 2.133178 1.095993 0.000000 5 H 2.388206 2.102596 1.092505 1.799080 0.000000 6 H 2.387975 2.102595 1.092502 1.799098 1.776646 7 C 2.112320 1.487450 2.476825 2.774856 2.677271 8 H 3.050059 2.133194 2.774069 2.622891 3.091583 9 H 2.388889 2.102641 3.401431 3.771626 3.642068 10 H 2.387507 2.102561 2.678008 3.093998 2.412841 11 C 2.112335 1.487447 2.476853 2.774632 3.401374 12 H 2.388286 2.102610 2.677362 3.092510 3.641766 13 H 2.388159 2.102598 3.401353 3.771791 4.189070 14 H 3.050062 2.133177 2.774842 2.623475 3.771846 15 Cl 1.686845 2.832135 3.542831 4.591190 3.516532 6 7 8 9 10 6 H 0.000000 7 C 3.401329 0.000000 8 H 3.771416 1.095994 0.000000 9 H 4.189163 1.092503 1.799045 0.000000 10 H 3.641970 1.092509 1.799107 1.776674 0.000000 11 C 2.677580 2.476904 2.775496 2.676906 3.401313 12 H 2.412450 3.401418 3.772344 3.641494 4.188985 13 H 3.641758 2.677609 3.094084 2.411942 3.641402 14 H 3.093190 2.774710 2.624240 3.091753 3.772095 15 Cl 3.517366 3.542060 4.590564 3.517344 3.514515 11 12 13 14 15 11 C 0.000000 12 H 1.092509 0.000000 13 H 1.092502 1.776668 0.000000 14 H 1.095997 1.799081 1.799085 0.000000 15 Cl 3.543773 3.518658 3.517812 4.591961 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.424250 0.001209 -0.000223 2 7 0 0.721040 0.000070 0.000010 3 6 0 1.130299 -0.254005 -1.407273 4 1 0 2.223011 -0.269863 -1.490516 5 1 0 0.707494 -1.212330 -1.717782 6 1 0 0.708816 0.536117 -2.033069 7 6 0 1.129138 -1.092357 0.923355 8 1 0 2.221778 -1.159127 0.977026 9 1 0 0.708425 -0.880864 1.909171 10 1 0 0.704826 -2.028444 0.552846 11 6 0 1.131681 1.345277 0.484048 12 1 0 0.710609 2.093956 -0.191047 13 1 0 0.709427 1.492733 1.480802 14 1 0 2.224479 1.423768 0.513039 15 17 0 -2.111094 0.000521 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7105353 1.8094999 1.8094778 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.5223547710 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.85D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.019093 0.000110 0.000218 Ang= 2.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.310553957 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011936 -0.000050686 -0.007400567 2 7 -0.000007107 0.000041580 0.010184251 3 6 -0.003621175 -0.000007820 -0.000917744 4 1 0.000606678 -0.000000287 -0.001406545 5 1 -0.000042502 0.001090754 0.000902297 6 1 -0.000042102 -0.001086768 0.000906317 7 6 0.001810738 0.003134133 -0.000923478 8 1 -0.000301572 -0.000516579 -0.001406134 9 1 0.000972049 -0.000510710 0.000895169 10 1 -0.000922278 0.000585620 0.000904612 11 6 0.001818239 -0.003142468 -0.000906992 12 1 -0.000922288 -0.000581794 0.000904758 13 1 0.000961540 0.000506401 0.000904101 14 1 -0.000300873 0.000526627 -0.001409902 15 17 0.000002588 0.000011997 -0.001230142 ------------------------------------------------------------------- Cartesian Forces: Max 0.010184251 RMS 0.002216056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008630700 RMS 0.001388696 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.70D-03 DEPred=-1.56D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.4000D+00 6.4025D-01 Trust test= 1.09D+00 RLast= 2.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.03083 0.03415 0.05241 0.05242 0.06001 Eigenvalues --- 0.06001 0.06001 0.06310 0.06310 0.06339 Eigenvalues --- 0.15379 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16485 0.17178 Eigenvalues --- 0.17837 0.17838 0.35521 0.35740 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.42562 RFO step: Lambda=-3.67649772D-04 EMin= 2.30000076D-03 Quartic linear search produced a step of 0.49921. Iteration 1 RMS(Cart)= 0.01085318 RMS(Int)= 0.00008507 Iteration 2 RMS(Cart)= 0.00015149 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16429 0.00863 0.05540 0.01895 0.07434 2.23863 R2 3.18767 0.00123 -0.08437 0.01784 -0.06653 3.12115 R3 2.81086 -0.00312 -0.00284 -0.00780 -0.01065 2.80022 R4 2.81087 -0.00314 -0.00286 -0.00786 -0.01071 2.80016 R5 2.81087 -0.00313 -0.00287 -0.00781 -0.01068 2.80019 R6 2.07113 -0.00136 0.00276 -0.00421 -0.00145 2.06967 R7 2.06454 -0.00125 0.00186 -0.00342 -0.00156 2.06298 R8 2.06453 -0.00125 0.00186 -0.00341 -0.00155 2.06298 R9 2.07113 -0.00136 0.00275 -0.00421 -0.00146 2.06967 R10 2.06453 -0.00126 0.00186 -0.00343 -0.00157 2.06296 R11 2.06454 -0.00126 0.00186 -0.00344 -0.00157 2.06297 R12 2.06454 -0.00125 0.00186 -0.00342 -0.00156 2.06298 R13 2.06453 -0.00125 0.00186 -0.00340 -0.00154 2.06298 R14 2.07113 -0.00136 0.00275 -0.00422 -0.00147 2.06966 A1 1.84951 0.00009 -0.00423 0.00219 -0.00202 1.84749 A2 1.84961 0.00007 -0.00424 0.00192 -0.00230 1.84732 A3 1.84963 0.00009 -0.00426 0.00240 -0.00184 1.84779 A4 1.96748 -0.00007 0.00369 -0.00191 0.00172 1.96920 A5 1.96752 -0.00008 0.00370 -0.00187 0.00177 1.96929 A6 1.96758 -0.00007 0.00369 -0.00183 0.00179 1.96937 A7 1.92693 0.00072 0.00707 0.00152 0.00857 1.93550 A8 1.88836 0.00068 -0.00366 0.00812 0.00443 1.89279 A9 1.88836 0.00068 -0.00365 0.00812 0.00443 1.89279 A10 1.93004 -0.00076 0.00086 -0.00687 -0.00603 1.92401 A11 1.93008 -0.00076 0.00087 -0.00692 -0.00606 1.92402 A12 1.89894 -0.00051 -0.00174 -0.00340 -0.00519 1.89376 A13 1.92694 0.00072 0.00704 0.00147 0.00849 1.93543 A14 1.88842 0.00067 -0.00367 0.00811 0.00441 1.89282 A15 1.88830 0.00067 -0.00365 0.00808 0.00440 1.89270 A16 1.92999 -0.00075 0.00086 -0.00679 -0.00595 1.92404 A17 1.93008 -0.00075 0.00088 -0.00683 -0.00597 1.92411 A18 1.89898 -0.00051 -0.00171 -0.00346 -0.00522 1.89376 A19 1.88837 0.00068 -0.00365 0.00810 0.00443 1.89280 A20 1.88836 0.00067 -0.00369 0.00814 0.00442 1.89279 A21 1.92692 0.00073 0.00701 0.00158 0.00857 1.93548 A22 1.89897 -0.00051 -0.00171 -0.00342 -0.00518 1.89379 A23 1.93003 -0.00076 0.00088 -0.00693 -0.00606 1.92397 A24 1.93005 -0.00076 0.00090 -0.00691 -0.00603 1.92402 A25 3.14016 0.00004 -0.00078 0.02071 0.01993 3.16009 A26 3.14169 0.00001 -0.00015 0.00282 0.00267 3.14436 D1 3.14133 0.00001 -0.00001 0.00037 0.00035 -3.14150 D2 -1.02758 -0.00006 0.00304 -0.00201 0.00102 -1.02656 D3 1.02701 0.00007 -0.00309 0.00279 -0.00029 1.02673 D4 -1.12630 0.00011 -0.00572 0.00300 -0.00273 -1.12903 D5 0.98797 0.00005 -0.00267 0.00063 -0.00206 0.98591 D6 3.04257 0.00018 -0.00880 0.00543 -0.00337 3.03920 D7 1.12574 -0.00012 0.00572 -0.00286 0.00287 1.12860 D8 -3.04318 -0.00018 0.00877 -0.00524 0.00353 -3.03964 D9 -0.98858 -0.00005 0.00264 -0.00044 0.00223 -0.98636 D10 3.14004 0.00000 0.00012 0.00029 0.00041 3.14046 D11 -1.02889 -0.00006 0.00316 -0.00203 0.00112 -1.02777 D12 1.02575 0.00006 -0.00294 0.00267 -0.00026 1.02549 D13 1.12455 -0.00011 0.00583 -0.00251 0.00333 1.12788 D14 -3.04438 -0.00017 0.00886 -0.00483 0.00404 -3.04034 D15 -0.98974 -0.00005 0.00276 -0.00012 0.00266 -0.98708 D16 -1.12746 0.00012 -0.00562 0.00338 -0.00225 -1.12970 D17 0.98680 0.00006 -0.00259 0.00106 -0.00154 0.98526 D18 3.04144 0.00018 -0.00868 0.00576 -0.00292 3.03852 D19 -1.02746 -0.00007 0.00312 -0.00235 0.00076 -1.02670 D20 1.02718 0.00006 -0.00299 0.00244 -0.00054 1.02664 D21 3.14146 0.00000 0.00006 0.00007 0.00013 3.14159 D22 0.98806 0.00005 -0.00260 0.00076 -0.00186 0.98620 D23 3.04270 0.00018 -0.00870 0.00554 -0.00316 3.03954 D24 -1.12621 0.00012 -0.00565 0.00317 -0.00249 -1.12869 D25 -3.04313 -0.00018 0.00885 -0.00515 0.00370 -3.03944 D26 -0.98850 -0.00005 0.00274 -0.00036 0.00240 -0.98610 D27 1.12578 -0.00011 0.00579 -0.00273 0.00307 1.12885 Item Value Threshold Converged? Maximum Force 0.008631 0.000015 NO RMS Force 0.001389 0.000010 NO Maximum Displacement 0.062053 0.000060 NO RMS Displacement 0.010774 0.000040 NO Predicted change in Energy=-2.944916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.504960 0.077415 -0.293467 2 7 0 0.505631 0.080482 0.891161 3 6 0 1.931308 0.081333 1.295149 4 1 0 2.028189 0.084048 2.386076 5 1 0 2.409750 -0.805780 0.875756 6 1 0 2.409959 0.966220 0.871317 7 6 0 -0.206776 -1.153039 1.299301 8 1 0 -0.253334 -1.234270 2.390514 9 1 0 -1.214058 -1.125286 0.879349 10 1 0 0.320395 -2.011531 0.878774 11 6 0 -0.206756 1.315905 1.293594 12 1 0 0.320904 2.172559 0.869927 13 1 0 -1.213754 1.286596 0.873032 14 1 0 -0.254097 1.401793 2.384412 15 17 0 0.510652 0.103226 -1.944895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.184632 0.000000 3 C 2.134991 1.481811 0.000000 4 H 3.082243 2.133768 1.095223 0.000000 5 H 2.403194 2.100325 1.091680 1.794003 0.000000 6 H 2.403273 2.100331 1.091681 1.794010 1.772006 7 C 2.134828 1.481781 2.468825 2.776064 2.673235 8 H 3.082090 2.133696 2.775481 2.635020 3.093560 9 H 2.403540 2.100320 3.394429 3.774239 3.637868 10 H 2.402479 2.100234 2.673666 3.095153 2.412312 11 C 2.135218 1.481796 2.468905 2.775963 3.394442 12 H 2.403537 2.100325 2.673471 3.094416 3.637831 13 H 2.403500 2.100315 3.394445 3.774337 4.184235 14 H 3.082398 2.133741 2.775988 2.635391 3.774321 15 Cl 1.651640 2.836151 3.537885 4.589182 3.519792 6 7 8 9 10 6 H 0.000000 7 C 3.394368 0.000000 8 H 3.774023 1.095222 0.000000 9 H 4.184252 1.091672 1.794014 0.000000 10 H 3.637765 1.091677 1.794062 1.771998 0.000000 11 C 2.673536 2.468951 2.776471 2.673138 3.394377 12 H 2.412345 3.394468 3.774708 3.637579 4.184099 13 H 3.637848 2.673487 3.095145 2.411891 3.637484 14 H 3.094572 2.776126 2.636070 3.094006 3.774622 15 Cl 3.504736 3.552141 4.600906 3.529903 3.532916 11 12 13 14 15 11 C 0.000000 12 H 1.091685 0.000000 13 H 1.091684 1.772036 0.000000 14 H 1.095218 1.793982 1.794012 0.000000 15 Cl 3.531724 3.498766 3.509224 4.584105 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.459075 -0.007749 0.013914 2 7 0 0.725458 -0.000279 0.000605 3 6 0 1.126275 -1.061750 -0.952489 4 1 0 2.216904 -1.126789 -1.028730 5 1 0 0.714715 -2.011336 -0.605115 6 1 0 0.692567 -0.832195 -1.927665 7 6 0 1.147473 -0.287474 1.391683 8 1 0 2.239544 -0.301323 1.473553 9 1 0 0.729486 0.480684 2.045111 10 1 0 0.734386 -1.254387 1.685276 11 6 0 1.117094 1.355641 -0.450861 12 1 0 0.683725 1.529828 -1.437586 13 1 0 0.699066 2.085606 0.244968 14 1 0 2.207101 1.453596 -0.493189 15 17 0 -2.110687 -0.003088 0.005602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7314160 1.8107095 1.8106701 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.7693929035 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.88D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945345 0.326057 -0.002007 -0.002319 Ang= 38.06 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.311013357 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000157059 0.000768939 -0.002251914 2 7 -0.000086014 -0.000463927 0.002422045 3 6 -0.001361347 0.000029624 -0.000599171 4 1 0.000075713 -0.000010753 -0.000388599 5 1 -0.000037484 0.000312906 0.000525283 6 1 -0.000079026 -0.000328155 0.000480208 7 6 0.000700003 0.001227670 -0.000486409 8 1 -0.000079465 -0.000144006 -0.000389464 9 1 0.000264346 -0.000101681 0.000532695 10 1 -0.000222953 0.000162411 0.000555080 11 6 0.000684252 -0.001158727 -0.000642619 12 1 -0.000260364 -0.000241372 0.000468691 13 1 0.000318093 0.000123587 0.000502505 14 1 -0.000030437 0.000029335 -0.000382856 15 17 -0.000042376 -0.000205850 -0.000345475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422045 RMS 0.000687618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595889 RMS 0.000498031 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -4.59D-04 DEPred=-2.94D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.4000D+00 3.2211D-01 Trust test= 1.56D+00 RLast= 1.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00766 0.00766 0.00766 Eigenvalues --- 0.02060 0.03483 0.05249 0.05257 0.05928 Eigenvalues --- 0.05928 0.05928 0.06263 0.06264 0.06373 Eigenvalues --- 0.13572 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16100 0.17106 Eigenvalues --- 0.17895 0.17903 0.35085 0.35740 0.35745 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.41701 RFO step: Lambda=-3.83023341D-04 EMin= 2.29993586D-03 Quartic linear search produced a step of 0.56842. Iteration 1 RMS(Cart)= 0.06360590 RMS(Int)= 0.01602128 Iteration 2 RMS(Cart)= 0.03831341 RMS(Int)= 0.00212502 Iteration 3 RMS(Cart)= 0.00210664 RMS(Int)= 0.00001535 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00001533 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23863 0.00260 0.04226 0.04180 0.08406 2.32269 R2 3.12115 0.00034 -0.03782 -0.06080 -0.09861 3.02253 R3 2.80022 -0.00134 -0.00605 -0.00630 -0.01235 2.78786 R4 2.80016 -0.00121 -0.00609 -0.00573 -0.01182 2.78834 R5 2.80019 -0.00140 -0.00607 -0.00654 -0.01261 2.78758 R6 2.06967 -0.00038 -0.00083 0.00030 -0.00053 2.06914 R7 2.06298 -0.00047 -0.00089 -0.00041 -0.00130 2.06168 R8 2.06298 -0.00049 -0.00088 -0.00047 -0.00135 2.06162 R9 2.06967 -0.00037 -0.00083 0.00033 -0.00050 2.06917 R10 2.06296 -0.00045 -0.00089 -0.00032 -0.00121 2.06175 R11 2.06297 -0.00045 -0.00089 -0.00032 -0.00121 2.06176 R12 2.06298 -0.00050 -0.00089 -0.00051 -0.00139 2.06159 R13 2.06298 -0.00049 -0.00088 -0.00048 -0.00136 2.06162 R14 2.06966 -0.00038 -0.00084 0.00030 -0.00053 2.06913 A1 1.84749 0.00011 -0.00115 0.00253 0.00139 1.84888 A2 1.84732 0.00027 -0.00130 0.00651 0.00521 1.85252 A3 1.84779 0.00004 -0.00105 0.00075 -0.00029 1.84751 A4 1.96920 -0.00015 0.00098 -0.00260 -0.00163 1.96757 A5 1.96929 -0.00008 0.00100 -0.00297 -0.00197 1.96731 A6 1.96937 -0.00014 0.00102 -0.00281 -0.00181 1.96757 A7 1.93550 -0.00003 0.00487 0.00148 0.00633 1.94183 A8 1.89279 0.00037 0.00252 0.00349 0.00598 1.89877 A9 1.89279 0.00029 0.00252 0.00273 0.00522 1.89802 A10 1.92401 -0.00028 -0.00343 -0.00406 -0.00752 1.91649 A11 1.92402 -0.00024 -0.00344 -0.00360 -0.00707 1.91695 A12 1.89376 -0.00009 -0.00295 0.00014 -0.00284 1.89092 A13 1.93543 0.00007 0.00483 0.00240 0.00719 1.94263 A14 1.89282 0.00033 0.00250 0.00315 0.00563 1.89845 A15 1.89270 0.00036 0.00250 0.00351 0.00598 1.89868 A16 1.92404 -0.00032 -0.00338 -0.00457 -0.00798 1.91606 A17 1.92411 -0.00034 -0.00340 -0.00473 -0.00816 1.91595 A18 1.89376 -0.00009 -0.00297 0.00045 -0.00255 1.89121 A19 1.89280 0.00029 0.00252 0.00276 0.00525 1.89805 A20 1.89279 0.00035 0.00251 0.00329 0.00578 1.89857 A21 1.93548 -0.00007 0.00487 0.00113 0.00597 1.94145 A22 1.89379 -0.00010 -0.00294 -0.00004 -0.00302 1.89078 A23 1.92397 -0.00021 -0.00344 -0.00330 -0.00677 1.91720 A24 1.92402 -0.00025 -0.00343 -0.00366 -0.00711 1.91691 A25 3.16009 -0.00067 0.01133 -0.33638 -0.32506 2.83503 A26 3.14436 -0.00007 0.00152 -0.03109 -0.02957 3.11478 D1 -3.14150 -0.00009 0.00020 -0.00345 -0.00325 3.13844 D2 -1.02656 -0.00021 0.00058 -0.00529 -0.00471 -1.03127 D3 1.02673 0.00004 -0.00016 -0.00169 -0.00185 1.02488 D4 -1.12903 0.00023 -0.00155 0.00455 0.00300 -1.12603 D5 0.98591 0.00010 -0.00117 0.00271 0.00154 0.98745 D6 3.03920 0.00035 -0.00191 0.00631 0.00440 3.04360 D7 1.12860 -0.00016 0.00163 -0.00435 -0.00272 1.12588 D8 -3.03964 -0.00029 0.00201 -0.00619 -0.00418 -3.04382 D9 -0.98636 -0.00003 0.00127 -0.00259 -0.00132 -0.98767 D10 3.14046 0.00003 0.00023 0.00199 0.00223 -3.14050 D11 -1.02777 -0.00011 0.00064 -0.00013 0.00051 -1.02726 D12 1.02549 0.00017 -0.00015 0.00408 0.00394 1.02943 D13 1.12788 -0.00019 0.00189 -0.00362 -0.00172 1.12616 D14 -3.04034 -0.00033 0.00229 -0.00574 -0.00345 -3.04379 D15 -0.98708 -0.00005 0.00151 -0.00153 -0.00001 -0.98710 D16 -1.12970 0.00017 -0.00128 0.00536 0.00408 -1.12563 D17 0.98526 0.00003 -0.00088 0.00324 0.00236 0.98761 D18 3.03852 0.00031 -0.00166 0.00745 0.00579 3.04430 D19 -1.02670 -0.00006 0.00043 0.00100 0.00143 -1.02526 D20 1.02664 0.00018 -0.00031 0.00429 0.00398 1.03062 D21 3.14159 0.00006 0.00007 0.00260 0.00267 -3.13893 D22 0.98620 0.00005 -0.00106 0.00297 0.00191 0.98812 D23 3.03954 0.00029 -0.00180 0.00626 0.00446 3.04400 D24 -1.12869 0.00017 -0.00141 0.00457 0.00315 -1.12554 D25 -3.03944 -0.00034 0.00210 -0.00582 -0.00371 -3.04315 D26 -0.98610 -0.00010 0.00136 -0.00253 -0.00117 -0.98727 D27 1.12885 -0.00022 0.00174 -0.00422 -0.00248 1.12637 Item Value Threshold Converged? Maximum Force 0.002596 0.000015 NO RMS Force 0.000498 0.000010 NO Maximum Displacement 0.656365 0.000060 NO RMS Displacement 0.099738 0.000040 NO Predicted change in Energy=-2.450012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.521416 0.169023 -0.340851 2 7 0 0.512341 0.118019 0.887170 3 6 0 1.927912 0.102103 1.302310 4 1 0 2.021485 0.060141 2.392441 5 1 0 2.415371 -0.765788 0.855749 6 1 0 2.414590 1.001977 0.923398 7 6 0 -0.199620 -1.125038 1.240864 8 1 0 -0.257916 -1.254959 2.326521 9 1 0 -1.205088 -1.085934 0.819140 10 1 0 0.327100 -1.970459 0.795674 11 6 0 -0.199271 1.329841 1.335593 12 1 0 0.327310 2.206513 0.955694 13 1 0 -1.204826 1.323449 0.912485 14 1 0 -0.256257 1.374892 2.428117 15 17 0 0.448428 -0.244107 -1.884306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.229114 0.000000 3 C 2.163952 1.475275 0.000000 4 H 3.119767 2.132300 1.094944 0.000000 5 H 2.427507 2.098482 1.090995 1.788499 0.000000 6 H 2.424097 2.097914 1.090964 1.788764 1.769059 7 C 2.167097 1.475526 2.456836 2.768408 2.667499 8 H 3.122492 2.133095 2.769200 2.632395 3.090133 9 H 2.429262 2.098498 3.385347 3.768227 3.634771 10 H 2.430397 2.098672 2.667356 3.089327 2.411580 11 C 2.162719 1.475123 2.456289 2.767819 3.385006 12 H 2.422824 2.097794 2.666573 3.088913 3.633809 13 H 2.425585 2.098181 3.384922 3.767665 4.180186 14 H 3.118666 2.131898 2.767314 2.630200 3.767287 15 Cl 1.599455 2.795765 3.530334 4.567016 3.413051 6 7 8 9 10 6 H 0.000000 7 C 3.385125 0.000000 8 H 3.768926 1.094956 0.000000 9 H 4.179989 1.091030 1.788267 0.000000 10 H 3.634460 1.091038 1.788204 1.769332 0.000000 11 C 2.666396 2.456706 2.768857 2.667276 3.385344 12 H 2.410122 3.384998 3.768746 3.634157 4.180036 13 H 3.633680 2.667088 3.089389 2.411191 3.634593 14 H 3.088149 2.768109 2.631813 3.089458 3.767830 15 Cl 3.647152 3.310995 4.387688 3.278934 3.190189 11 12 13 14 15 11 C 0.000000 12 H 1.090947 0.000000 13 H 1.090963 1.768929 0.000000 14 H 1.094936 1.788903 1.788734 0.000000 15 Cl 3.642057 3.753107 3.607287 4.659907 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487593 -0.002732 -0.262814 2 7 0 0.715594 -0.000067 -0.011710 3 6 0 1.162700 -1.398441 -0.156909 4 1 0 2.234194 -1.495790 0.046383 5 1 0 0.596695 -2.022175 0.536535 6 1 0 0.946951 -1.731847 -1.173027 7 6 0 0.845042 0.499348 1.370681 8 1 0 1.893716 0.537409 1.683355 9 1 0 0.406766 1.496940 1.426097 10 1 0 0.285107 -0.159434 2.036144 11 6 0 1.332255 0.901110 -1.003475 12 1 0 1.112940 0.524538 -2.003605 13 1 0 0.885313 1.891335 -0.903986 14 1 0 2.415804 0.966538 -0.860208 15 17 0 -2.078767 -0.000965 -0.100276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8264178 1.8523123 1.8435796 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 242.4325876159 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.96D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959371 0.277957 0.046698 0.012888 Ang= 32.78 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.308992808 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002293089 -0.012696650 0.002885266 2 7 0.001370469 0.008105163 0.000618953 3 6 0.001109753 -0.000365405 0.000371006 4 1 -0.000064671 0.000102673 0.000483911 5 1 -0.000361471 -0.000285366 -0.000300773 6 1 0.000304835 0.000559657 0.000456725 7 6 -0.000821948 -0.001872577 -0.000906966 8 1 0.000610354 0.001249519 0.000662256 9 1 0.000328004 -0.000007690 -0.000334182 10 1 -0.000188576 0.000627863 -0.000608798 11 6 -0.000515290 0.000565837 0.001450134 12 1 0.000486916 0.000647204 0.000586401 13 1 -0.000510515 -0.000365929 0.000138321 14 1 -0.000240143 0.000469312 0.000517234 15 17 0.000785373 0.003266391 -0.006019488 ------------------------------------------------------------------- Cartesian Forces: Max 0.012696650 RMS 0.002607581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014465422 RMS 0.002025307 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 2.02D-03 DEPred=-2.45D-04 R=-8.25D+00 Trust test=-8.25D+00 RLast= 3.53D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00765 0.00766 0.00766 0.01369 Eigenvalues --- 0.03375 0.03873 0.05237 0.05821 0.05865 Eigenvalues --- 0.05870 0.05873 0.06168 0.06203 0.06245 Eigenvalues --- 0.12751 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16245 0.16671 Eigenvalues --- 0.17835 0.17911 0.34876 0.35740 0.35825 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37261 0.41190 RFO step: Lambda=-1.96505585D-04 EMin= 2.29868058D-03 Quartic linear search produced a step of -0.88089. Iteration 1 RMS(Cart)= 0.05857239 RMS(Int)= 0.01568618 Iteration 2 RMS(Cart)= 0.03874678 RMS(Int)= 0.00215493 Iteration 3 RMS(Cart)= 0.00214849 RMS(Int)= 0.00000831 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000829 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32269 0.00273 -0.07405 0.05301 -0.02104 2.30165 R2 3.02253 0.00493 0.08687 -0.05283 0.03404 3.05657 R3 2.78786 0.00123 0.01088 -0.00805 0.00283 2.79070 R4 2.78834 -0.00027 0.01041 -0.00781 0.00260 2.79094 R5 2.78758 0.00228 0.01111 -0.00801 0.00310 2.79068 R6 2.06914 0.00047 0.00047 0.00017 0.00064 2.06978 R7 2.06168 0.00019 0.00114 -0.00076 0.00038 2.06206 R8 2.06162 0.00044 0.00119 -0.00077 0.00043 2.06205 R9 2.06917 0.00048 0.00044 0.00021 0.00065 2.06982 R10 2.06175 -0.00017 0.00107 -0.00077 0.00030 2.06205 R11 2.06176 -0.00031 0.00106 -0.00080 0.00026 2.06203 R12 2.06159 0.00055 0.00123 -0.00078 0.00045 2.06204 R13 2.06162 0.00042 0.00120 -0.00079 0.00041 2.06203 R14 2.06913 0.00055 0.00047 0.00020 0.00067 2.06980 A1 1.84888 0.00024 -0.00122 0.00439 0.00317 1.85205 A2 1.85252 -0.00136 -0.00459 0.00653 0.00195 1.85447 A3 1.84751 0.00162 0.00025 0.00469 0.00494 1.85245 A4 1.96757 0.00027 0.00144 -0.00440 -0.00298 1.96459 A5 1.96731 -0.00056 0.00174 -0.00450 -0.00278 1.96453 A6 1.96757 -0.00014 0.00159 -0.00452 -0.00295 1.96462 A7 1.94183 -0.00018 -0.00558 0.00131 -0.00425 1.93757 A8 1.89877 -0.00073 -0.00527 0.00434 -0.00091 1.89786 A9 1.89802 0.00057 -0.00460 0.00433 -0.00026 1.89776 A10 1.91649 0.00038 0.00662 -0.00532 0.00132 1.91780 A11 1.91695 -0.00030 0.00623 -0.00521 0.00103 1.91798 A12 1.89092 0.00028 0.00250 0.00071 0.00323 1.89415 A13 1.94263 -0.00191 -0.00634 0.00134 -0.00499 1.93764 A14 1.89845 0.00013 -0.00496 0.00447 -0.00047 1.89798 A15 1.89868 -0.00042 -0.00527 0.00455 -0.00070 1.89798 A16 1.91606 0.00093 0.00703 -0.00545 0.00159 1.91764 A17 1.91595 0.00125 0.00719 -0.00540 0.00179 1.91774 A18 1.89121 0.00004 0.00225 0.00065 0.00292 1.89413 A19 1.89805 0.00044 -0.00463 0.00430 -0.00031 1.89774 A20 1.89857 -0.00033 -0.00509 0.00440 -0.00068 1.89789 A21 1.94145 0.00055 -0.00526 0.00134 -0.00391 1.93754 A22 1.89078 0.00028 0.00266 0.00059 0.00326 1.89404 A23 1.91720 -0.00065 0.00597 -0.00512 0.00086 1.91806 A24 1.91691 -0.00028 0.00626 -0.00535 0.00093 1.91784 A25 2.83503 0.01447 0.28634 0.01989 0.30623 3.14127 A26 3.11478 0.00169 0.02605 0.01684 0.04289 3.15767 D1 3.13844 0.00115 0.00286 -0.00096 0.00190 3.14034 D2 -1.03127 0.00102 0.00415 -0.00389 0.00026 -1.03100 D3 1.02488 0.00127 0.00163 0.00184 0.00347 1.02835 D4 -1.12603 -0.00020 -0.00264 0.00725 0.00461 -1.12143 D5 0.98745 -0.00032 -0.00135 0.00432 0.00297 0.99041 D6 3.04360 -0.00008 -0.00387 0.01005 0.00617 3.04977 D7 1.12588 -0.00065 0.00239 -0.00689 -0.00449 1.12139 D8 -3.04382 -0.00077 0.00368 -0.00982 -0.00613 -3.04995 D9 -0.98767 -0.00053 0.00116 -0.00409 -0.00293 -0.99060 D10 -3.14050 -0.00050 -0.00196 0.00098 -0.00098 -3.14148 D11 -1.02726 -0.00046 -0.00045 -0.00201 -0.00246 -1.02972 D12 1.02943 -0.00057 -0.00347 0.00386 0.00038 1.02981 D13 1.12616 -0.00011 0.00152 -0.00594 -0.00442 1.12174 D14 -3.04379 -0.00007 0.00304 -0.00893 -0.00589 -3.04968 D15 -0.98710 -0.00018 0.00001 -0.00306 -0.00305 -0.99014 D16 -1.12563 0.00056 -0.00359 0.00819 0.00460 -1.12103 D17 0.98761 0.00059 -0.00208 0.00520 0.00312 0.99074 D18 3.04430 0.00048 -0.00510 0.01107 0.00597 3.05027 D19 -1.02526 -0.00082 -0.00126 -0.00147 -0.00273 -1.02799 D20 1.03062 -0.00042 -0.00351 0.00413 0.00062 1.03124 D21 -3.13893 -0.00064 -0.00235 0.00122 -0.00113 -3.14006 D22 0.98812 0.00015 -0.00169 0.00428 0.00260 0.99072 D23 3.04400 0.00055 -0.00393 0.00989 0.00595 3.04995 D24 -1.12554 0.00033 -0.00277 0.00697 0.00420 -1.12135 D25 -3.04315 -0.00009 0.00327 -0.00979 -0.00651 -3.04966 D26 -0.98727 0.00031 0.00103 -0.00419 -0.00316 -0.99043 D27 1.12637 0.00009 0.00218 -0.00710 -0.00492 1.12146 Item Value Threshold Converged? Maximum Force 0.014465 0.000015 NO RMS Force 0.002025 0.000010 NO Maximum Displacement 0.618291 0.000060 NO RMS Displacement 0.094738 0.000040 NO Predicted change in Energy=-3.886330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.502742 0.083799 -0.332921 2 7 0 0.504228 0.082518 0.885057 3 6 0 1.923476 0.081908 1.293217 4 1 0 2.018365 0.082026 2.384381 5 1 0 2.407056 -0.804140 0.878761 6 1 0 2.407833 0.967322 0.878325 7 6 0 -0.204709 -1.145544 1.297995 8 1 0 -0.248997 -1.225414 2.389482 9 1 0 -1.215056 -1.122417 0.886461 10 1 0 0.318708 -2.008736 0.883745 11 6 0 -0.203421 1.311261 1.297669 12 1 0 0.320678 2.173649 0.882590 13 1 0 -1.213866 1.288805 0.886361 14 1 0 -0.247201 1.391556 2.389137 15 17 0 0.523138 0.083078 -1.950260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.217979 0.000000 3 C 2.159355 1.476774 0.000000 4 H 3.111406 2.130865 1.095282 0.000000 5 H 2.425494 2.099275 1.091194 1.789765 0.000000 6 H 2.424273 2.099199 1.091190 1.789872 1.771462 7 C 2.161403 1.476904 2.456793 2.762104 2.667139 8 H 3.112978 2.131039 2.762341 2.617319 3.084537 9 H 2.427484 2.099477 3.386183 3.761577 3.636077 10 H 2.427519 2.099467 2.667160 3.084158 2.410866 11 C 2.159665 1.476762 2.456627 2.761937 3.386000 12 H 2.424477 2.099173 2.667013 3.084219 3.635961 13 H 2.425991 2.099280 3.386007 3.761342 4.182290 14 H 3.111630 2.130841 2.761894 2.616808 3.761303 15 Cl 1.617467 2.835379 3.532859 4.585283 3.512786 6 7 8 9 10 6 H 0.000000 7 C 3.386104 0.000000 8 H 3.761706 1.095301 0.000000 9 H 4.182392 1.091190 1.789679 0.000000 10 H 3.636124 1.091177 1.789729 1.771440 0.000000 11 C 2.666981 2.456806 2.762037 2.667450 3.386197 12 H 2.410697 3.386095 3.761500 3.636282 4.182386 13 H 3.635948 2.667189 3.084094 2.411222 3.636284 14 H 3.084110 2.762114 2.616971 3.084613 3.761442 15 Cl 3.512101 3.548300 4.598011 3.538576 3.528322 11 12 13 14 15 11 C 0.000000 12 H 1.091185 0.000000 13 H 1.091181 1.771380 0.000000 14 H 1.095292 1.789927 1.789785 0.000000 15 Cl 3.547585 3.526544 3.537990 4.597379 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.496310 0.003493 -0.011777 2 7 0 0.721614 0.000237 -0.000609 3 6 0 1.117980 -0.504861 1.329290 4 1 0 2.208318 -0.542208 1.426294 5 1 0 0.699783 0.152835 2.092999 6 1 0 0.698822 -1.503264 1.464179 7 6 0 1.140782 1.398735 -0.223654 8 1 0 2.232622 1.485611 -0.228310 9 1 0 0.737641 1.737486 -1.179385 10 1 0 0.722453 2.020909 0.569169 11 6 0 1.139728 -0.898151 -1.095554 12 1 0 0.720061 -1.889153 -0.915337 13 1 0 0.736828 -0.516758 -2.035175 14 1 0 2.231498 -0.961164 -1.156655 15 17 0 -2.113762 0.002131 -0.004838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7688326 1.8086724 1.8085967 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 241.0251237633 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.88D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Lowest energy guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.566870 0.823801 0.002988 0.001019 Ang= 110.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.773043 0.632675 -0.033895 0.031283 Ang= 78.74 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.311118577 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000496961 -0.000170929 0.000022848 2 7 -0.000350550 0.000029615 -0.000236594 3 6 0.000766462 -0.000012978 0.000033529 4 1 -0.000074935 0.000007993 0.000119144 5 1 -0.000003380 0.000016882 -0.000016559 6 1 0.000004667 -0.000013637 0.000000880 7 6 -0.000323572 -0.000571964 0.000036449 8 1 0.000024651 0.000038080 0.000106483 9 1 -0.000034547 0.000007610 0.000025308 10 1 0.000029245 -0.000002256 -0.000003609 11 6 -0.000352649 0.000616614 0.000118907 12 1 0.000021173 0.000020810 0.000029201 13 1 -0.000048377 -0.000001669 0.000039536 14 1 0.000003032 0.000003905 0.000108454 15 17 -0.000158181 0.000031924 -0.000383977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766462 RMS 0.000222351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795521 RMS 0.000177262 Search for a local minimum. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 7 9 DE= -1.05D-04 DEPred=-3.89D-04 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.03D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00765 0.00766 0.00766 0.01693 Eigenvalues --- 0.03264 0.03690 0.05222 0.05717 0.05902 Eigenvalues --- 0.05903 0.05903 0.06080 0.06208 0.06235 Eigenvalues --- 0.11858 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16214 0.16557 Eigenvalues --- 0.17741 0.17799 0.35739 0.35793 0.36345 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37245 0.37282 0.42273 RFO step: Lambda=-7.33119416D-05 EMin= 2.32646746D-03 Quartic linear search produced a step of -0.10975. Iteration 1 RMS(Cart)= 0.04262686 RMS(Int)= 0.00277714 Iteration 2 RMS(Cart)= 0.00325363 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30165 0.00036 -0.00692 0.02071 0.01379 2.31544 R2 3.05657 0.00038 0.00709 -0.01034 -0.00326 3.05331 R3 2.79070 0.00070 0.00104 -0.00125 -0.00021 2.79049 R4 2.79094 0.00063 0.00101 -0.00134 -0.00032 2.79062 R5 2.79068 0.00080 0.00104 -0.00103 0.00002 2.79069 R6 2.06978 0.00011 -0.00001 0.00024 0.00023 2.07001 R7 2.06206 -0.00001 0.00010 -0.00036 -0.00026 2.06180 R8 2.06205 -0.00001 0.00010 -0.00037 -0.00027 2.06178 R9 2.06982 0.00010 -0.00002 0.00023 0.00021 2.07003 R10 2.06205 0.00002 0.00010 -0.00028 -0.00018 2.06187 R11 2.06203 0.00002 0.00010 -0.00031 -0.00021 2.06182 R12 2.06204 0.00002 0.00010 -0.00031 -0.00021 2.06183 R13 2.06203 0.00003 0.00010 -0.00028 -0.00018 2.06186 R14 2.06980 0.00011 -0.00002 0.00024 0.00023 2.07003 A1 1.85205 -0.00005 -0.00050 0.00065 0.00015 1.85220 A2 1.85447 0.00000 -0.00079 0.00213 0.00134 1.85582 A3 1.85245 0.00008 -0.00051 0.00257 0.00206 1.85451 A4 1.96459 0.00001 0.00051 -0.00159 -0.00108 1.96351 A5 1.96453 -0.00001 0.00052 -0.00155 -0.00103 1.96350 A6 1.96462 -0.00003 0.00052 -0.00151 -0.00098 1.96364 A7 1.93757 -0.00013 -0.00023 -0.00009 -0.00031 1.93726 A8 1.89786 0.00001 -0.00056 0.00158 0.00102 1.89888 A9 1.89776 0.00003 -0.00054 0.00164 0.00110 1.89885 A10 1.91780 0.00006 0.00068 -0.00157 -0.00089 1.91692 A11 1.91798 0.00004 0.00066 -0.00163 -0.00097 1.91701 A12 1.89415 -0.00001 -0.00004 0.00014 0.00010 1.89425 A13 1.93764 -0.00009 -0.00024 0.00012 -0.00012 1.93751 A14 1.89798 0.00004 -0.00057 0.00176 0.00120 1.89918 A15 1.89798 -0.00001 -0.00058 0.00151 0.00094 1.89892 A16 1.91764 0.00001 0.00070 -0.00192 -0.00122 1.91642 A17 1.91774 0.00003 0.00070 -0.00183 -0.00113 1.91661 A18 1.89413 0.00002 -0.00004 0.00043 0.00039 1.89453 A19 1.89774 0.00002 -0.00054 0.00159 0.00105 1.89879 A20 1.89789 0.00004 -0.00056 0.00180 0.00124 1.89913 A21 1.93754 -0.00003 -0.00023 0.00035 0.00012 1.93766 A22 1.89404 0.00001 -0.00003 0.00038 0.00035 1.89439 A23 1.91806 -0.00001 0.00065 -0.00197 -0.00132 1.91674 A24 1.91784 -0.00002 0.00068 -0.00206 -0.00138 1.91645 A25 3.14127 0.00006 0.00207 0.01661 0.01867 3.15994 A26 3.15767 -0.00044 -0.00146 -0.16030 -0.16176 2.99591 D1 3.14034 0.00003 0.00015 0.00021 0.00036 3.14070 D2 -1.03100 0.00003 0.00049 -0.00076 -0.00027 -1.03127 D3 1.02835 0.00004 -0.00018 0.00123 0.00105 1.02940 D4 -1.12143 0.00000 -0.00083 0.00234 0.00150 -1.11993 D5 0.99041 0.00000 -0.00049 0.00136 0.00087 0.99128 D6 3.04977 0.00001 -0.00116 0.00335 0.00219 3.05196 D7 1.12139 -0.00003 0.00079 -0.00246 -0.00167 1.11972 D8 -3.04995 -0.00004 0.00113 -0.00343 -0.00230 -3.05226 D9 -0.99060 -0.00003 0.00047 -0.00145 -0.00098 -0.99158 D10 -3.14148 -0.00005 -0.00014 -0.00109 -0.00123 3.14047 D11 -1.02972 -0.00007 0.00021 -0.00226 -0.00204 -1.03176 D12 1.02981 -0.00003 -0.00047 0.00011 -0.00036 1.02945 D13 1.12174 0.00000 0.00067 -0.00232 -0.00165 1.12009 D14 -3.04968 -0.00001 0.00102 -0.00349 -0.00246 -3.05214 D15 -0.99014 0.00002 0.00034 -0.00112 -0.00078 -0.99093 D16 -1.12103 0.00003 -0.00095 0.00250 0.00154 -1.11949 D17 0.99074 0.00002 -0.00060 0.00133 0.00073 0.99147 D18 3.05027 0.00005 -0.00129 0.00370 0.00241 3.05268 D19 -1.02799 0.00000 0.00014 -0.00006 0.00008 -1.02791 D20 1.03124 0.00004 -0.00051 0.00230 0.00180 1.03304 D21 -3.14006 0.00002 -0.00017 0.00113 0.00096 -3.13910 D22 0.99072 -0.00002 -0.00050 0.00146 0.00096 0.99168 D23 3.04995 0.00002 -0.00114 0.00382 0.00268 3.05263 D24 -1.12135 0.00001 -0.00081 0.00265 0.00184 -1.11950 D25 -3.04966 -0.00004 0.00112 -0.00338 -0.00226 -3.05192 D26 -0.99043 0.00001 0.00048 -0.00102 -0.00054 -0.99098 D27 1.12146 -0.00001 0.00081 -0.00219 -0.00138 1.12008 Item Value Threshold Converged? Maximum Force 0.000796 0.000015 NO RMS Force 0.000177 0.000010 NO Maximum Displacement 0.282855 0.000060 NO RMS Displacement 0.042967 0.000040 NO Predicted change in Energy=-3.891462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.541780 0.073517 -0.341860 2 7 0 0.520507 0.078268 0.883224 3 6 0 1.931756 0.079554 1.317865 4 1 0 2.005853 0.084675 2.410748 5 1 0 2.423681 -0.808288 0.917679 6 1 0 2.424642 0.962993 0.909223 7 6 0 -0.195251 -1.147407 1.290837 8 1 0 -0.257908 -1.221164 2.381968 9 1 0 -1.198958 -1.127373 0.863455 10 1 0 0.334815 -2.013405 0.891452 11 6 0 -0.194002 1.308430 1.279494 12 1 0 0.336623 2.170027 0.871409 13 1 0 -1.197888 1.285198 0.852708 14 1 0 -0.256135 1.392781 2.369884 15 17 0 0.373457 0.121866 -1.948086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.225278 0.000000 3 C 2.164892 1.476665 0.000000 4 H 3.117770 2.130639 1.095404 0.000000 5 H 2.430138 2.099819 1.091056 1.789195 0.000000 6 H 2.429310 2.099796 1.091049 1.789247 1.771301 7 C 2.167849 1.476732 2.455672 2.759907 2.667031 8 H 3.120086 2.130888 2.760219 2.613553 3.083104 9 H 2.434151 2.100124 3.385932 3.759520 3.637069 10 H 2.432928 2.099916 2.666932 3.082624 2.411712 11 C 2.166835 1.476771 2.455699 2.759833 3.385805 12 H 2.430939 2.099859 2.667180 3.082951 3.637075 13 H 2.433436 2.100117 3.385945 3.759349 4.183619 14 H 3.119405 2.131027 2.760105 2.613313 3.759658 15 Cl 1.615745 2.835461 3.618912 4.654625 3.644340 6 7 8 9 10 6 H 0.000000 7 C 3.385743 0.000000 8 H 3.759733 1.095414 0.000000 9 H 4.183563 1.091093 1.788925 0.000000 10 H 3.636844 1.091068 1.789023 1.771524 0.000000 11 C 2.667157 2.455864 2.760141 2.667614 3.385973 12 H 2.412091 3.385879 3.759711 3.637432 4.183480 13 H 3.637270 2.667359 3.082863 2.412595 3.637508 14 H 3.082988 2.760545 2.613973 3.083735 3.759932 15 Cl 3.616499 3.524926 4.577304 3.455120 3.553006 11 12 13 14 15 11 C 0.000000 12 H 1.091074 0.000000 13 H 1.091088 1.771438 0.000000 14 H 1.095412 1.789106 1.788937 0.000000 15 Cl 3.485285 3.485092 3.415686 4.544940 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.499589 0.000044 0.108723 2 7 0 0.721321 0.000101 0.005344 3 6 0 1.245159 -0.384387 1.331353 4 1 0 2.340249 -0.410434 1.328278 5 1 0 0.894150 0.337084 2.070729 6 1 0 0.852160 -1.368026 1.592874 7 6 0 1.105544 1.373606 -0.377533 8 1 0 2.191644 1.460578 -0.490482 9 1 0 0.614589 1.627008 -1.318403 10 1 0 0.757358 2.063703 0.392506 11 6 0 1.047701 -0.990465 -1.040173 12 1 0 0.658084 -1.963320 -0.736535 13 1 0 0.558150 -0.695371 -1.969545 14 1 0 2.130094 -1.055813 -1.195356 15 17 0 -2.113916 0.000666 0.041054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7813575 1.8079725 1.8064993 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 241.0222091493 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.92D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998807 0.044259 -0.020605 -0.001365 Ang= 5.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.310808177 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005348747 0.001376315 0.000739158 2 7 0.003259219 -0.000846562 -0.001051325 3 6 0.000468282 0.000036233 0.000921262 4 1 0.000341029 -0.000001431 0.000132650 5 1 0.000100867 -0.000300095 0.000128220 6 1 0.000040335 0.000277544 0.000058201 7 6 -0.000557290 -0.000587848 0.000029401 8 1 0.000153282 0.000143765 0.000121296 9 1 0.000139559 0.000144107 -0.000324878 10 1 0.000036232 -0.000118498 -0.000013144 11 6 -0.000600497 0.000739470 -0.000196862 12 1 -0.000036362 -0.000005543 -0.000133148 13 1 0.000227795 -0.000106912 -0.000378513 14 1 0.000246450 -0.000312978 0.000133790 15 17 0.001529847 -0.000437568 -0.000166106 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348747 RMS 0.001050727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004146780 RMS 0.000607551 Search for a local minimum. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 DE= 3.10D-04 DEPred=-3.89D-05 R=-7.98D+00 Trust test=-7.98D+00 RLast= 1.64D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00481 0.00764 0.00766 0.00767 0.02421 Eigenvalues --- 0.03110 0.03866 0.05712 0.05885 0.05901 Eigenvalues --- 0.05903 0.05903 0.06022 0.06220 0.06260 Eigenvalues --- 0.08180 0.15849 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16156 0.16205 0.16497 Eigenvalues --- 0.17746 0.17815 0.35770 0.35845 0.36337 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.37244 0.37266 0.42088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-6.28033218D-04. DidBck=T Rises=T En-DIIS coefs: 0.29918 0.70082 Iteration 1 RMS(Cart)= 0.03691809 RMS(Int)= 0.00215531 Iteration 2 RMS(Cart)= 0.00292245 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31544 -0.00057 -0.00967 -0.02306 -0.03272 2.28272 R2 3.05331 -0.00001 0.00228 0.02901 0.03129 3.08461 R3 2.79049 0.00127 0.00015 0.00419 0.00433 2.79483 R4 2.79062 0.00039 0.00023 0.00388 0.00410 2.79472 R5 2.79069 0.00019 -0.00001 0.00409 0.00408 2.79477 R6 2.07001 0.00016 -0.00016 0.00001 -0.00015 2.06986 R7 2.06180 0.00024 0.00018 0.00016 0.00035 2.06214 R8 2.06178 0.00022 0.00019 0.00016 0.00034 2.06213 R9 2.07003 0.00010 -0.00015 -0.00002 -0.00017 2.06986 R10 2.06187 0.00000 0.00013 0.00016 0.00029 2.06216 R11 2.06182 0.00006 0.00014 0.00017 0.00031 2.06213 R12 2.06183 0.00003 0.00015 0.00016 0.00030 2.06213 R13 2.06186 -0.00006 0.00012 0.00016 0.00028 2.06214 R14 2.07003 0.00010 -0.00016 -0.00001 -0.00017 2.06986 A1 1.85220 0.00089 -0.00011 0.00038 0.00027 1.85247 A2 1.85582 -0.00024 -0.00094 -0.00098 -0.00192 1.85390 A3 1.85451 -0.00065 -0.00144 -0.00049 -0.00194 1.85258 A4 1.96351 -0.00019 0.00076 0.00032 0.00108 1.96459 A5 1.96350 -0.00008 0.00072 0.00034 0.00106 1.96456 A6 1.96364 0.00027 0.00069 0.00029 0.00098 1.96461 A7 1.93726 0.00044 0.00022 -0.00199 -0.00177 1.93548 A8 1.89888 0.00003 -0.00072 -0.00097 -0.00169 1.89719 A9 1.89885 -0.00009 -0.00077 -0.00098 -0.00175 1.89711 A10 1.91692 -0.00027 0.00062 0.00168 0.00230 1.91921 A11 1.91701 -0.00021 0.00068 0.00162 0.00230 1.91930 A12 1.89425 0.00010 -0.00007 0.00066 0.00058 1.89483 A13 1.93751 -0.00023 0.00009 -0.00217 -0.00209 1.93543 A14 1.89918 -0.00039 -0.00084 -0.00111 -0.00195 1.89723 A15 1.89892 0.00015 -0.00066 -0.00105 -0.00171 1.89721 A16 1.91642 0.00035 0.00086 0.00186 0.00271 1.91913 A17 1.91661 0.00004 0.00079 0.00174 0.00253 1.91914 A18 1.89453 0.00007 -0.00028 0.00075 0.00047 1.89500 A19 1.89879 0.00007 -0.00073 -0.00095 -0.00168 1.89711 A20 1.89913 -0.00035 -0.00087 -0.00106 -0.00193 1.89720 A21 1.93766 -0.00047 -0.00009 -0.00212 -0.00221 1.93546 A22 1.89439 0.00003 -0.00025 0.00069 0.00044 1.89483 A23 1.91674 0.00024 0.00093 0.00165 0.00257 1.91931 A24 1.91645 0.00048 0.00097 0.00180 0.00277 1.91922 A25 3.15994 -0.00056 -0.01309 -0.01294 -0.02602 3.13392 A26 2.99591 0.00415 0.11336 0.02822 0.14158 3.13749 D1 3.14070 -0.00016 -0.00025 0.00017 -0.00008 3.14062 D2 -1.03127 -0.00020 0.00019 0.00037 0.00056 -1.03071 D3 1.02940 -0.00011 -0.00074 0.00005 -0.00068 1.02872 D4 -1.11993 -0.00001 -0.00105 -0.00061 -0.00166 -1.12158 D5 0.99128 -0.00005 -0.00061 -0.00041 -0.00102 0.99027 D6 3.05196 0.00003 -0.00153 -0.00073 -0.00226 3.04970 D7 1.11972 0.00013 0.00117 0.00036 0.00153 1.12125 D8 -3.05226 0.00009 0.00161 0.00056 0.00217 -3.05009 D9 -0.99158 0.00018 0.00069 0.00024 0.00093 -0.99066 D10 3.14047 0.00058 0.00086 0.00028 0.00114 -3.14157 D11 -1.03176 0.00062 0.00143 0.00050 0.00193 -1.02983 D12 1.02945 0.00057 0.00025 0.00017 0.00042 1.02988 D13 1.12009 -0.00024 0.00116 0.00024 0.00140 1.12149 D14 -3.05214 -0.00020 0.00173 0.00046 0.00219 -3.04995 D15 -0.99093 -0.00025 0.00055 0.00013 0.00068 -0.99024 D16 -1.11949 -0.00021 -0.00108 -0.00074 -0.00183 -1.12131 D17 0.99147 -0.00016 -0.00051 -0.00053 -0.00104 0.99043 D18 3.05268 -0.00021 -0.00169 -0.00086 -0.00255 3.05014 D19 -1.02791 -0.00037 -0.00006 -0.00060 -0.00066 -1.02857 D20 1.03304 -0.00049 -0.00126 -0.00092 -0.00218 1.03086 D21 -3.13910 -0.00042 -0.00068 -0.00070 -0.00138 -3.14047 D22 0.99168 0.00027 -0.00068 -0.00026 -0.00094 0.99074 D23 3.05263 0.00015 -0.00188 -0.00058 -0.00246 3.05018 D24 -1.11950 0.00022 -0.00129 -0.00036 -0.00166 -1.12116 D25 -3.05192 0.00017 0.00158 0.00071 0.00230 -3.04963 D26 -0.99098 0.00005 0.00038 0.00040 0.00078 -0.99019 D27 1.12008 0.00012 0.00097 0.00061 0.00158 1.12166 Item Value Threshold Converged? Maximum Force 0.004147 0.000015 NO RMS Force 0.000608 0.000010 NO Maximum Displacement 0.243068 0.000060 NO RMS Displacement 0.038240 0.000040 NO Predicted change in Energy=-3.211304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.507585 0.085173 -0.323640 2 7 0 0.506540 0.083315 0.884319 3 6 0 1.926857 0.082255 1.296649 4 1 0 2.016731 0.081540 2.388280 5 1 0 2.410781 -0.803760 0.882404 6 1 0 2.411724 0.968209 0.883400 7 6 0 -0.204452 -1.146746 1.294923 8 1 0 -0.250055 -1.225641 2.386451 9 1 0 -1.213747 -1.122331 0.880742 10 1 0 0.320491 -2.009117 0.880744 11 6 0 -0.203149 1.313518 1.296836 12 1 0 0.322497 2.175870 0.883511 13 1 0 -1.212534 1.290682 0.882810 14 1 0 -0.248378 1.390975 2.388480 15 17 0 0.502083 0.075728 -1.955907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.207962 0.000000 3 C 2.153991 1.478958 0.000000 4 H 3.103554 2.131332 1.095324 0.000000 5 H 2.422168 2.100724 1.091240 1.790724 0.000000 6 H 2.421248 2.100658 1.091231 1.790772 1.771970 7 C 2.155080 1.478903 2.460269 2.763652 2.669692 8 H 3.104327 2.131244 2.763550 2.616686 3.085480 9 H 2.423136 2.100709 3.389306 3.762706 3.638501 10 H 2.423138 2.100690 2.669686 3.085570 2.412924 11 C 2.154047 1.478927 2.460271 2.763491 3.389284 12 H 2.421257 2.100633 2.669808 3.085608 3.638561 13 H 2.422309 2.100702 3.389296 3.762527 4.185104 14 H 3.103578 2.131284 2.763419 2.616359 3.762479 15 Cl 1.632303 2.840240 3.550935 4.600668 3.531661 6 7 8 9 10 6 H 0.000000 7 C 3.389213 0.000000 8 H 3.762607 1.095325 0.000000 9 H 4.185021 1.091245 1.790679 0.000000 10 H 3.638370 1.091234 1.790673 1.772081 0.000000 11 C 2.669780 2.460265 2.763474 2.669795 3.389282 12 H 2.413154 3.389206 3.762568 3.638431 4.184988 13 H 3.638575 2.669667 3.085317 2.413014 3.638521 14 H 3.085472 2.763661 2.616617 3.085760 3.762645 15 Cl 3.536228 3.544225 4.595143 3.525053 3.525073 11 12 13 14 15 11 C 0.000000 12 H 1.091234 0.000000 13 H 1.091236 1.771970 0.000000 14 H 1.095323 1.790779 1.790726 0.000000 15 Cl 3.551029 3.536260 3.531902 4.600735 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.485222 0.000741 0.006962 2 7 0 0.722721 0.000009 0.000261 3 6 0 1.137778 1.300133 0.570105 4 1 0 2.229572 1.382200 0.601530 5 1 0 0.721549 2.100262 -0.044184 6 1 0 0.728385 1.387027 1.577890 7 6 0 1.127900 -0.155159 -1.413567 8 1 0 2.219072 -0.165575 -1.508286 9 1 0 0.711860 -1.088526 -1.796390 10 1 0 0.711894 0.672981 -1.989686 11 6 0 1.137921 -1.145446 0.838574 12 1 0 0.728452 -1.011720 1.841193 13 1 0 0.721879 -2.059853 0.412469 14 1 0 2.229725 -1.218528 0.887097 15 17 0 -2.117518 0.000221 0.002289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7579082 1.8031246 1.8031166 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.7475804461 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754748 0.655762 0.012874 -0.012890 Ang= 81.99 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -635.311119639 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000221328 -0.000376437 -0.000536690 2 7 0.000150606 0.000234760 0.000086131 3 6 -0.000172616 -0.000008086 0.000015766 4 1 0.000049325 0.000005145 -0.000074386 5 1 -0.000059376 0.000063176 0.000047890 6 1 -0.000037549 -0.000052553 0.000072594 7 6 0.000070314 0.000125822 -0.000069250 8 1 0.000000553 -0.000003950 -0.000072090 9 1 0.000105979 0.000005072 0.000032075 10 1 -0.000049641 0.000085780 0.000029644 11 6 0.000076430 -0.000152360 0.000017117 12 1 -0.000027498 -0.000056136 0.000074733 13 1 0.000080375 -0.000019321 0.000050005 14 1 -0.000022609 0.000050529 -0.000073855 15 17 0.000057036 0.000098557 0.000400317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536690 RMS 0.000141812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401073 RMS 0.000091647 Search for a local minimum. Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 DE= -3.11D-04 DEPred=-3.21D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 6.0000D-01 4.5470D-01 Trust test= 9.70D-01 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00764 0.00765 0.00766 0.01812 0.02414 Eigenvalues --- 0.02871 0.03688 0.05795 0.05892 0.05919 Eigenvalues --- 0.05919 0.05919 0.06044 0.06249 0.06314 Eigenvalues --- 0.11107 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16166 0.16212 0.16636 Eigenvalues --- 0.17806 0.17849 0.35798 0.35846 0.37206 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37244 0.37312 0.43359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.43664911D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32507 0.06295 0.61198 Iteration 1 RMS(Cart)= 0.00324204 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28272 0.00014 0.01365 0.00078 0.01443 2.29715 R2 3.08461 -0.00040 -0.01913 0.00060 -0.01853 3.06608 R3 2.79483 -0.00019 -0.00280 0.00110 -0.00170 2.79313 R4 2.79472 -0.00026 -0.00257 0.00081 -0.00176 2.79296 R5 2.79477 -0.00018 -0.00276 0.00108 -0.00168 2.79309 R6 2.06986 -0.00007 -0.00004 0.00009 0.00005 2.06992 R7 2.06214 -0.00010 -0.00007 -0.00012 -0.00019 2.06195 R8 2.06213 -0.00009 -0.00007 -0.00012 -0.00019 2.06194 R9 2.06986 -0.00007 -0.00002 0.00007 0.00005 2.06991 R10 2.06216 -0.00011 -0.00008 -0.00011 -0.00019 2.06197 R11 2.06213 -0.00010 -0.00009 -0.00010 -0.00018 2.06195 R12 2.06213 -0.00009 -0.00008 -0.00010 -0.00018 2.06195 R13 2.06214 -0.00009 -0.00008 -0.00010 -0.00018 2.06196 R14 2.06986 -0.00007 -0.00002 0.00008 0.00005 2.06991 A1 1.85247 0.00006 -0.00028 0.00091 0.00063 1.85310 A2 1.85390 -0.00008 0.00047 -0.00023 0.00024 1.85414 A3 1.85258 0.00006 0.00004 0.00065 0.00069 1.85327 A4 1.96459 0.00001 -0.00006 -0.00038 -0.00045 1.96414 A5 1.96456 -0.00005 -0.00009 -0.00037 -0.00045 1.96411 A6 1.96461 0.00001 -0.00006 -0.00040 -0.00046 1.96415 A7 1.93548 0.00008 0.00139 -0.00031 0.00108 1.93656 A8 1.89719 -0.00003 0.00052 0.00013 0.00065 1.89784 A9 1.89711 0.00001 0.00051 0.00020 0.00070 1.89781 A10 1.91921 -0.00003 -0.00101 -0.00006 -0.00107 1.91815 A11 1.91930 -0.00005 -0.00096 -0.00015 -0.00110 1.91820 A12 1.89483 0.00002 -0.00046 0.00020 -0.00025 1.89458 A13 1.93543 0.00002 0.00148 -0.00043 0.00105 1.93648 A14 1.89723 -0.00002 0.00059 0.00007 0.00065 1.89788 A15 1.89721 -0.00001 0.00058 0.00010 0.00068 1.89790 A16 1.91913 0.00000 -0.00108 0.00004 -0.00104 1.91809 A17 1.91914 0.00000 -0.00102 -0.00004 -0.00106 1.91809 A18 1.89500 0.00001 -0.00056 0.00028 -0.00028 1.89472 A19 1.89711 0.00001 0.00049 0.00021 0.00070 1.89781 A20 1.89720 -0.00003 0.00055 0.00011 0.00066 1.89786 A21 1.93546 0.00008 0.00142 -0.00030 0.00112 1.93658 A22 1.89483 0.00002 -0.00051 0.00028 -0.00024 1.89460 A23 1.91931 -0.00005 -0.00093 -0.00020 -0.00113 1.91818 A24 1.91922 -0.00003 -0.00102 -0.00008 -0.00110 1.91812 A25 3.13392 0.00031 0.00614 0.00162 0.00775 3.14167 A26 3.13749 0.00013 0.00344 0.00040 0.00383 3.14133 D1 3.14062 0.00005 -0.00017 0.00042 0.00025 3.14088 D2 -1.03071 0.00004 -0.00021 0.00024 0.00003 -1.03069 D3 1.02872 0.00005 -0.00018 0.00067 0.00049 1.02920 D4 -1.12158 -0.00001 0.00020 0.00049 0.00069 -1.12090 D5 0.99027 -0.00001 0.00015 0.00031 0.00046 0.99073 D6 3.04970 0.00000 0.00019 0.00074 0.00092 3.05062 D7 1.12125 -0.00003 -0.00001 -0.00071 -0.00072 1.12053 D8 -3.05009 -0.00004 -0.00006 -0.00089 -0.00095 -3.05103 D9 -0.99066 -0.00002 -0.00002 -0.00046 -0.00049 -0.99115 D10 -3.14157 0.00000 -0.00002 0.00008 0.00006 -3.14151 D11 -1.02983 0.00001 -0.00005 -0.00010 -0.00016 -1.02999 D12 1.02988 -0.00001 -0.00006 0.00033 0.00026 1.03014 D13 1.12149 -0.00003 0.00006 -0.00068 -0.00061 1.12088 D14 -3.04995 -0.00002 0.00003 -0.00086 -0.00083 -3.05078 D15 -0.99024 -0.00003 0.00002 -0.00042 -0.00041 -0.99065 D16 -1.12131 0.00002 0.00029 0.00050 0.00079 -1.12052 D17 0.99043 0.00003 0.00025 0.00032 0.00058 0.99101 D18 3.05014 0.00002 0.00024 0.00076 0.00100 3.05113 D19 -1.02857 -0.00005 0.00040 -0.00080 -0.00040 -1.02898 D20 1.03086 -0.00004 0.00037 -0.00029 0.00008 1.03094 D21 -3.14047 -0.00005 0.00034 -0.00050 -0.00016 -3.14063 D22 0.99074 0.00002 0.00004 0.00049 0.00053 0.99128 D23 3.05018 0.00004 0.00002 0.00100 0.00102 3.05119 D24 -1.12116 0.00003 -0.00001 0.00079 0.00078 -1.12038 D25 -3.04963 0.00000 -0.00017 -0.00070 -0.00087 -3.05049 D26 -0.99019 0.00001 -0.00020 -0.00019 -0.00038 -0.99057 D27 1.12166 0.00001 -0.00022 -0.00040 -0.00062 1.12104 Item Value Threshold Converged? Maximum Force 0.000401 0.000015 NO RMS Force 0.000092 0.000010 NO Maximum Displacement 0.015065 0.000060 NO RMS Displacement 0.003230 0.000040 NO Predicted change in Energy=-7.073480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506381 0.082913 -0.331613 2 7 0 0.506078 0.082460 0.883985 3 6 0 1.925525 0.081775 1.296086 4 1 0 2.016561 0.082067 2.387649 5 1 0 2.409961 -0.804470 0.883197 6 1 0 2.410965 0.967178 0.882587 7 6 0 -0.204160 -1.146262 1.296539 8 1 0 -0.249584 -1.224623 2.388140 9 1 0 -1.213857 -1.122976 0.883541 10 1 0 0.320089 -2.009590 0.883736 11 6 0 -0.202870 1.312110 1.296236 12 1 0 0.321996 2.174677 0.882620 13 1 0 -1.212728 1.289572 0.883603 14 1 0 -0.247807 1.391164 2.387805 15 17 0 0.506423 0.083676 -1.954111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.215597 0.000000 3 C 2.159485 1.478059 0.000000 4 H 3.110471 2.131330 1.095353 0.000000 5 H 2.426279 2.100337 1.091139 1.789996 0.000000 6 H 2.425622 2.100314 1.091133 1.790024 1.771648 7 C 2.160236 1.477971 2.458380 2.762411 2.668577 8 H 3.110979 2.131191 2.762310 2.615885 3.084568 9 H 2.426929 2.100299 3.387823 3.761658 3.637789 10 H 2.427004 2.100302 2.668570 3.084608 2.412443 11 C 2.159596 1.478038 2.458412 2.762257 3.387831 12 H 2.425661 2.100299 2.668801 3.084749 3.637982 13 H 2.426543 2.100336 3.387853 3.761453 4.184362 14 H 3.110555 2.131320 2.762195 2.615549 3.761434 15 Cl 1.622498 2.838096 3.546496 4.596890 3.530237 6 7 8 9 10 6 H 0.000000 7 C 3.387751 0.000000 8 H 3.761542 1.095352 0.000000 9 H 4.184265 1.091146 1.789965 0.000000 10 H 3.637707 1.091137 1.789953 1.771744 0.000000 11 C 2.668748 2.458373 2.762146 2.668718 3.387822 12 H 2.412850 3.387743 3.761453 3.637768 4.184268 13 H 3.638006 2.668522 3.084227 2.412547 3.637856 14 H 3.084560 2.762481 2.615788 3.084958 3.761630 15 Cl 3.529123 3.547450 4.597644 3.530955 3.531269 11 12 13 14 15 11 C 0.000000 12 H 1.091139 0.000000 13 H 1.091140 1.771663 0.000000 14 H 1.095350 1.790014 1.789978 0.000000 15 Cl 3.546393 3.528929 3.530196 4.596806 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.493775 0.000167 -0.000203 2 7 0 0.721822 -0.000009 -0.000085 3 6 0 1.133690 1.262068 0.649672 4 1 0 2.225238 1.342757 0.692220 5 1 0 0.721187 2.098664 0.083515 6 1 0 0.719647 1.288096 1.658861 7 6 0 1.135139 -0.068619 -1.417428 8 1 0 2.226788 -0.073209 -1.507300 9 1 0 0.722294 -0.976806 -1.859419 10 1 0 0.722702 0.792871 -1.944978 11 6 0 1.133545 -1.193471 0.768505 12 1 0 0.719390 -1.121936 1.775452 13 1 0 0.721090 -2.080810 0.285705 14 1 0 2.225081 -1.269728 0.818789 15 17 0 -2.116273 0.000007 -0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7634689 1.8049991 1.8049841 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.8541865503 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.030487 0.001200 -0.000068 Ang= -3.50 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -635.311126420 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000042755 -0.000040095 -0.000081309 2 7 0.000056731 0.000052103 -0.000096703 3 6 0.000126353 -0.000007666 0.000067472 4 1 -0.000014229 0.000002357 0.000018409 5 1 -0.000021598 -0.000016355 -0.000017000 6 1 -0.000017645 0.000022032 -0.000014081 7 6 -0.000085847 -0.000127079 0.000050916 8 1 0.000006930 0.000008734 0.000023241 9 1 -0.000000294 0.000020593 -0.000021573 10 1 0.000020984 0.000008024 -0.000023233 11 6 -0.000068727 0.000123850 0.000058308 12 1 0.000023562 -0.000007940 -0.000015648 13 1 -0.000001268 -0.000027127 -0.000019156 14 1 0.000010712 -0.000016448 0.000019934 15 17 0.000007091 0.000005016 0.000050422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127079 RMS 0.000048537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110860 RMS 0.000027045 Search for a local minimum. Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 12 DE= -6.78D-06 DEPred=-7.07D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 7.6471D-01 7.7101D-02 Trust test= 9.59D-01 RLast= 2.57D-02 DXMaxT set to 4.55D-01 ITU= 1 1 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00764 0.00765 0.00766 0.01700 0.02426 Eigenvalues --- 0.02910 0.03795 0.05666 0.05908 0.05910 Eigenvalues --- 0.05910 0.05926 0.06019 0.06227 0.06281 Eigenvalues --- 0.12728 0.15852 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16201 0.16244 0.16949 Eigenvalues --- 0.17734 0.17836 0.35815 0.35882 0.36296 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37242 0.37245 0.37258 0.43775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.28486773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16703 -0.11015 -0.00649 -0.05039 Iteration 1 RMS(Cart)= 0.00022804 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29715 0.00003 0.00124 -0.00015 0.00109 2.29824 R2 3.06608 -0.00005 -0.00148 -0.00047 -0.00195 3.06413 R3 2.79313 0.00009 -0.00005 0.00028 0.00023 2.79336 R4 2.79296 0.00011 -0.00008 0.00039 0.00031 2.79327 R5 2.79309 0.00009 -0.00005 0.00029 0.00025 2.79333 R6 2.06992 0.00002 0.00001 0.00004 0.00005 2.06997 R7 2.06195 0.00001 -0.00003 0.00004 0.00001 2.06197 R8 2.06194 0.00002 -0.00002 0.00006 0.00003 2.06197 R9 2.06991 0.00002 0.00001 0.00006 0.00007 2.06998 R10 2.06197 0.00001 -0.00002 0.00004 0.00001 2.06198 R11 2.06195 0.00001 -0.00002 0.00005 0.00003 2.06198 R12 2.06195 0.00001 -0.00002 0.00004 0.00002 2.06197 R13 2.06196 0.00001 -0.00002 0.00004 0.00001 2.06197 R14 2.06991 0.00002 0.00001 0.00004 0.00006 2.06997 A1 1.85310 0.00002 0.00013 0.00021 0.00034 1.85345 A2 1.85414 -0.00002 0.00000 -0.00026 -0.00026 1.85388 A3 1.85327 0.00001 0.00011 0.00010 0.00021 1.85348 A4 1.96414 0.00000 -0.00007 0.00000 -0.00007 1.96408 A5 1.96411 -0.00001 -0.00007 -0.00004 -0.00011 1.96400 A6 1.96415 0.00001 -0.00007 -0.00001 -0.00008 1.96408 A7 1.93656 -0.00001 0.00006 -0.00009 -0.00003 1.93653 A8 1.89784 -0.00003 0.00006 -0.00025 -0.00019 1.89765 A9 1.89781 -0.00003 0.00007 -0.00027 -0.00019 1.89762 A10 1.91815 0.00003 -0.00009 0.00024 0.00015 1.91829 A11 1.91820 0.00002 -0.00010 0.00019 0.00009 1.91829 A12 1.89458 0.00003 0.00000 0.00018 0.00018 1.89476 A13 1.93648 0.00000 0.00005 0.00001 0.00006 1.93654 A14 1.89788 -0.00003 0.00006 -0.00024 -0.00018 1.89770 A15 1.89790 -0.00004 0.00006 -0.00030 -0.00024 1.89766 A16 1.91809 0.00002 -0.00008 0.00023 0.00015 1.91824 A17 1.91809 0.00002 -0.00009 0.00021 0.00012 1.91820 A18 1.89472 0.00002 0.00000 0.00008 0.00008 1.89480 A19 1.89781 -0.00003 0.00007 -0.00024 -0.00016 1.89765 A20 1.89786 -0.00004 0.00006 -0.00028 -0.00022 1.89764 A21 1.93658 -0.00002 0.00007 -0.00014 -0.00007 1.93651 A22 1.89460 0.00003 0.00000 0.00017 0.00017 1.89477 A23 1.91818 0.00003 -0.00011 0.00024 0.00013 1.91831 A24 1.91812 0.00003 -0.00010 0.00024 0.00015 1.91827 A25 3.14167 0.00002 0.00076 -0.00027 0.00049 3.14216 A26 3.14133 0.00002 0.00054 -0.00007 0.00047 3.14180 D1 3.14088 0.00001 0.00006 0.00016 0.00021 3.14109 D2 -1.03069 0.00001 0.00002 0.00023 0.00025 -1.03044 D3 1.02920 0.00001 0.00010 0.00015 0.00024 1.02945 D4 -1.12090 -0.00001 0.00010 -0.00003 0.00007 -1.12083 D5 0.99073 0.00000 0.00006 0.00004 0.00011 0.99083 D6 3.05062 0.00000 0.00014 -0.00004 0.00010 3.05072 D7 1.12053 0.00000 -0.00012 -0.00007 -0.00019 1.12034 D8 -3.05103 0.00000 -0.00015 0.00000 -0.00015 -3.05119 D9 -0.99115 0.00000 -0.00008 -0.00008 -0.00016 -0.99130 D10 -3.14151 0.00000 0.00001 -0.00004 -0.00002 -3.14154 D11 -1.02999 0.00001 -0.00002 0.00010 0.00008 -1.02991 D12 1.03014 0.00000 0.00005 -0.00011 -0.00006 1.03008 D13 1.12088 -0.00001 -0.00011 -0.00014 -0.00024 1.12064 D14 -3.05078 0.00000 -0.00014 0.00000 -0.00014 -3.05092 D15 -0.99065 -0.00001 -0.00007 -0.00021 -0.00027 -0.99092 D16 -1.12052 0.00000 0.00011 -0.00007 0.00004 -1.12049 D17 0.99101 0.00001 0.00007 0.00006 0.00014 0.99114 D18 3.05113 0.00000 0.00014 -0.00014 0.00000 3.05113 D19 -1.02898 -0.00001 -0.00010 -0.00013 -0.00023 -1.02921 D20 1.03094 -0.00001 -0.00002 -0.00022 -0.00024 1.03070 D21 -3.14063 -0.00001 -0.00006 -0.00019 -0.00024 -3.14087 D22 0.99128 0.00001 0.00008 0.00016 0.00025 0.99153 D23 3.05119 0.00000 0.00017 0.00007 0.00024 3.05143 D24 -1.12038 0.00001 0.00013 0.00011 0.00024 -1.12014 D25 -3.05049 0.00001 -0.00013 0.00012 0.00000 -3.05050 D26 -0.99057 0.00000 -0.00005 0.00003 -0.00002 -0.99059 D27 1.12104 0.00000 -0.00008 0.00007 -0.00002 1.12102 Item Value Threshold Converged? Maximum Force 0.000111 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001304 0.000060 NO RMS Displacement 0.000228 0.000040 NO Predicted change in Energy=-1.638788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506131 0.082627 -0.332303 2 7 0 0.506100 0.082491 0.883871 3 6 0 1.925616 0.081814 1.296171 4 1 0 2.016497 0.082169 2.387775 5 1 0 2.409923 -0.804502 0.883266 6 1 0 2.410929 0.967277 0.882610 7 6 0 -0.204219 -1.146331 1.296579 8 1 0 -0.249558 -1.224726 2.388217 9 1 0 -1.213896 -1.122886 0.883520 10 1 0 0.320108 -2.009542 0.883593 11 6 0 -0.202872 1.312224 1.296300 12 1 0 0.322047 2.174711 0.882563 13 1 0 -1.212744 1.289481 0.883694 14 1 0 -0.247631 1.391171 2.387914 15 17 0 0.506542 0.083692 -1.953770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.216174 0.000000 3 C 2.160293 1.478180 0.000000 4 H 3.111274 2.131437 1.095380 0.000000 5 H 2.426733 2.100309 1.091146 1.790116 0.000000 6 H 2.426289 2.100290 1.091149 1.790116 1.771779 7 C 2.160599 1.478136 2.458564 2.762516 2.668598 8 H 3.111505 2.131407 2.762425 2.615909 3.084527 9 H 2.426928 2.100315 3.387937 3.761698 3.637779 10 H 2.426969 2.100285 2.668641 3.084728 2.412354 11 C 2.160310 1.478169 2.458530 2.762236 3.387894 12 H 2.426232 2.100301 2.668843 3.084729 3.637986 13 H 2.426865 2.100298 3.387905 3.761364 4.184314 14 H 3.111274 2.131408 2.762123 2.615294 3.761322 15 Cl 1.621468 2.837641 3.546250 4.596627 3.529947 6 7 8 9 10 6 H 0.000000 7 C 3.387876 0.000000 8 H 3.761638 1.095388 0.000000 9 H 4.184273 1.091153 1.790092 0.000000 10 H 3.637717 1.091150 1.790069 1.771814 0.000000 11 C 2.668723 2.458555 2.762350 2.668767 3.387914 12 H 2.412742 3.387873 3.761636 3.637756 4.184254 13 H 3.637970 2.668478 3.084243 2.412367 3.637745 14 H 3.084408 2.762573 2.615898 3.085020 3.761669 15 Cl 3.528805 3.547239 4.597445 3.530716 3.530866 11 12 13 14 15 11 C 0.000000 12 H 1.091147 0.000000 13 H 1.091148 1.771784 0.000000 14 H 1.095380 1.790126 1.790101 0.000000 15 Cl 3.546197 3.528623 3.530025 4.596575 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494575 -0.000598 -0.000122 2 7 0 0.721599 -0.000076 -0.000006 3 6 0 1.133613 0.838039 -1.145791 4 1 0 2.225199 0.892587 -1.218761 5 1 0 0.721067 0.408685 -2.060155 6 1 0 0.719499 1.838972 -1.014460 7 6 0 1.135082 -1.410976 -0.152580 8 1 0 2.226769 -1.500432 -0.162145 9 1 0 0.722215 -1.988647 0.675943 10 1 0 0.722435 -1.798048 -1.085590 11 6 0 1.133538 0.573690 1.298486 12 1 0 0.719251 1.579477 1.384287 13 1 0 0.721147 -0.041367 2.099886 14 1 0 2.225120 0.611539 1.381388 15 17 0 -2.116042 -0.000362 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7630687 1.8052417 1.8052305 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.8556589571 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760085 0.649824 -0.000007 -0.000004 Ang= 81.06 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -635.311127308 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004758 0.000003192 -0.000026801 2 7 0.000014549 0.000003964 0.000038891 3 6 0.000021386 0.000001519 0.000011268 4 1 -0.000007139 -0.000001888 0.000001248 5 1 -0.000001020 -0.000006679 -0.000002821 6 1 -0.000002286 0.000005807 -0.000003414 7 6 -0.000016584 -0.000031298 0.000024156 8 1 0.000002269 0.000010921 -0.000002314 9 1 -0.000000872 0.000003714 -0.000006466 10 1 0.000004730 -0.000000494 -0.000007664 11 6 -0.000016698 0.000026033 0.000013354 12 1 0.000007405 -0.000002581 -0.000004087 13 1 -0.000002643 -0.000002986 -0.000006303 14 1 0.000002060 -0.000005609 0.000002535 15 17 -0.000000399 -0.000003617 -0.000031582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038891 RMS 0.000013051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058383 RMS 0.000009891 Search for a local minimum. Step number 13 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 12 13 DE= -8.88D-07 DEPred=-1.64D-07 R= 5.42D+00 Trust test= 5.42D+00 RLast= 2.67D-03 DXMaxT set to 4.55D-01 ITU= 0 1 1 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00762 0.00765 0.00766 0.01528 0.02426 Eigenvalues --- 0.02906 0.03833 0.05627 0.05910 0.05911 Eigenvalues --- 0.05916 0.05943 0.06044 0.06198 0.06302 Eigenvalues --- 0.14161 0.15129 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16203 0.16225 0.17563 Eigenvalues --- 0.17824 0.19011 0.34146 0.35854 0.35996 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37243 0.37245 0.37322 0.42817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-4.70153613D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12031 -0.04064 -0.03431 -0.00354 -0.04182 Iteration 1 RMS(Cart)= 0.00019451 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29824 0.00006 0.00037 0.00032 0.00070 2.29893 R2 3.06413 0.00003 -0.00043 0.00012 -0.00031 3.06382 R3 2.79336 0.00001 0.00008 -0.00007 0.00001 2.79336 R4 2.79327 0.00002 0.00007 -0.00002 0.00005 2.79332 R5 2.79333 0.00002 0.00008 -0.00005 0.00004 2.79337 R6 2.06997 0.00000 0.00001 0.00000 0.00001 2.06998 R7 2.06197 0.00001 -0.00001 0.00002 0.00001 2.06198 R8 2.06197 0.00001 -0.00001 0.00002 0.00001 2.06199 R9 2.06998 0.00000 0.00001 -0.00001 0.00000 2.06998 R10 2.06198 0.00000 -0.00001 0.00001 0.00000 2.06198 R11 2.06198 0.00001 -0.00001 0.00002 0.00001 2.06199 R12 2.06197 0.00000 -0.00001 0.00001 0.00001 2.06198 R13 2.06197 0.00000 -0.00001 0.00002 0.00001 2.06198 R14 2.06997 0.00000 0.00001 0.00000 0.00001 2.06998 A1 1.85345 0.00000 0.00011 0.00003 0.00014 1.85359 A2 1.85388 0.00000 -0.00004 -0.00003 -0.00007 1.85380 A3 1.85348 0.00000 0.00008 0.00001 0.00009 1.85357 A4 1.96408 0.00000 -0.00004 -0.00001 -0.00005 1.96403 A5 1.96400 0.00000 -0.00004 0.00000 -0.00004 1.96396 A6 1.96408 0.00000 -0.00004 0.00000 -0.00004 1.96403 A7 1.93653 -0.00001 -0.00001 -0.00004 -0.00005 1.93649 A8 1.89765 0.00000 -0.00001 -0.00003 -0.00003 1.89761 A9 1.89762 0.00000 0.00000 -0.00003 -0.00003 1.89758 A10 1.91829 0.00000 0.00000 0.00002 0.00002 1.91831 A11 1.91829 0.00001 -0.00001 0.00004 0.00003 1.91832 A12 1.89476 0.00001 0.00003 0.00004 0.00007 1.89483 A13 1.93654 -0.00001 -0.00001 -0.00003 -0.00004 1.93649 A14 1.89770 -0.00001 -0.00001 -0.00004 -0.00005 1.89765 A15 1.89766 -0.00001 -0.00001 -0.00004 -0.00006 1.89760 A16 1.91824 0.00001 0.00001 0.00004 0.00005 1.91829 A17 1.91820 0.00001 0.00000 0.00008 0.00008 1.91828 A18 1.89480 0.00000 0.00003 0.00000 0.00002 1.89482 A19 1.89765 -0.00001 0.00000 -0.00007 -0.00007 1.89758 A20 1.89764 0.00000 -0.00001 -0.00003 -0.00004 1.89760 A21 1.93651 -0.00001 -0.00001 -0.00002 -0.00003 1.93648 A22 1.89477 0.00001 0.00004 0.00003 0.00007 1.89483 A23 1.91831 0.00001 -0.00001 0.00004 0.00003 1.91834 A24 1.91827 0.00001 0.00000 0.00004 0.00004 1.91831 A25 3.14216 -0.00001 0.00028 -0.00049 -0.00021 3.14195 A26 3.14180 0.00000 0.00002 -0.00007 -0.00005 3.14175 D1 3.14109 0.00000 0.00006 0.00009 0.00015 3.14124 D2 -1.03044 0.00000 0.00005 0.00007 0.00012 -1.03031 D3 1.02945 0.00000 0.00008 0.00009 0.00017 1.02962 D4 -1.12083 0.00000 0.00005 0.00007 0.00012 -1.12071 D5 0.99083 0.00000 0.00004 0.00005 0.00009 0.99093 D6 3.05072 0.00000 0.00007 0.00007 0.00014 3.05086 D7 1.12034 0.00000 -0.00008 0.00006 -0.00002 1.12032 D8 -3.05119 0.00000 -0.00009 0.00005 -0.00005 -3.05123 D9 -0.99130 0.00000 -0.00006 0.00006 0.00000 -0.99130 D10 -3.14154 0.00000 0.00000 0.00009 0.00009 -3.14144 D11 -1.02991 0.00000 0.00000 0.00010 0.00009 -1.02981 D12 1.03008 0.00000 0.00002 0.00004 0.00006 1.03015 D13 1.12064 0.00000 -0.00008 0.00007 -0.00001 1.12063 D14 -3.05092 0.00000 -0.00009 0.00008 -0.00001 -3.05092 D15 -0.99092 0.00000 -0.00007 0.00003 -0.00004 -0.99097 D16 -1.12049 0.00000 0.00005 0.00008 0.00013 -1.12036 D17 0.99114 0.00000 0.00005 0.00009 0.00013 0.99128 D18 3.05113 0.00000 0.00007 0.00003 0.00010 3.05123 D19 -1.02921 0.00000 -0.00009 -0.00015 -0.00024 -1.02945 D20 1.03070 0.00000 -0.00005 -0.00017 -0.00022 1.03048 D21 -3.14087 0.00000 -0.00006 -0.00015 -0.00022 -3.14109 D22 0.99153 0.00000 0.00007 -0.00011 -0.00004 0.99148 D23 3.05143 0.00000 0.00011 -0.00013 -0.00002 3.05141 D24 -1.12014 0.00000 0.00009 -0.00011 -0.00002 -1.12016 D25 -3.05050 0.00000 -0.00006 -0.00012 -0.00018 -3.05068 D26 -0.99059 0.00000 -0.00002 -0.00014 -0.00016 -0.99075 D27 1.12102 0.00000 -0.00004 -0.00012 -0.00016 1.12087 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000782 0.000060 NO RMS Displacement 0.000194 0.000040 NO Predicted change in Energy=-2.344284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506080 0.082622 -0.332702 2 7 0 0.506136 0.082544 0.883841 3 6 0 1.925627 0.081851 1.296243 4 1 0 2.016379 0.082102 2.387862 5 1 0 2.409941 -0.804449 0.883294 6 1 0 2.410921 0.967389 0.882801 7 6 0 -0.204189 -1.146302 1.296562 8 1 0 -0.249551 -1.224624 2.388205 9 1 0 -1.213840 -1.122840 0.883433 10 1 0 0.320198 -2.009482 0.883569 11 6 0 -0.202845 1.312254 1.296391 12 1 0 0.322185 2.174743 0.882789 13 1 0 -1.212687 1.289553 0.883694 14 1 0 -0.247657 1.391031 2.388023 15 17 0 0.506275 0.083278 -1.954006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.216543 0.000000 3 C 2.160689 1.478185 0.000000 4 H 3.111667 2.131411 1.095385 0.000000 5 H 2.426979 2.100294 1.091153 1.790137 0.000000 6 H 2.426660 2.100275 1.091156 1.790141 1.771839 7 C 2.160842 1.478162 2.458552 2.762397 2.668583 8 H 3.111785 2.131399 2.762364 2.615716 3.084510 9 H 2.426983 2.100302 3.387911 3.761583 3.637741 10 H 2.427090 2.100273 2.668591 3.084583 2.412288 11 C 2.160674 1.478187 2.458513 2.762162 3.387880 12 H 2.426562 2.100270 2.668739 3.084589 3.637900 13 H 2.427027 2.100291 3.387884 3.761293 4.184290 14 H 3.111654 2.131409 2.762082 2.615178 3.761272 15 Cl 1.621304 2.837847 3.546644 4.596981 3.530195 6 7 8 9 10 6 H 0.000000 7 C 3.387874 0.000000 8 H 3.761552 1.095388 0.000000 9 H 4.184250 1.091155 1.790126 0.000000 10 H 3.637703 1.091158 1.790124 1.771837 0.000000 11 C 2.668662 2.458556 2.762244 2.668769 3.387909 12 H 2.412576 3.387863 3.761497 3.637777 4.184225 13 H 3.637901 2.668504 3.084197 2.412393 3.637770 14 H 3.084347 2.762468 2.615656 3.084938 3.761559 15 Cl 3.529419 3.547227 4.597464 3.530521 3.530737 11 12 13 14 15 11 C 0.000000 12 H 1.091150 0.000000 13 H 1.091153 1.771833 0.000000 14 H 1.095388 1.790154 1.790135 0.000000 15 Cl 3.546591 3.529238 3.530222 4.596938 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494912 -0.000387 -0.000016 2 7 0 0.721631 -0.000054 0.000001 3 6 0 1.133930 0.676481 -1.247934 4 1 0 2.225542 0.720322 -1.327487 5 1 0 0.721221 0.128346 -2.096364 6 1 0 0.720177 1.686141 -1.252158 7 6 0 1.134786 -1.418786 0.038274 8 1 0 2.226456 -1.508925 0.040880 9 1 0 0.721723 -1.879839 0.936844 10 1 0 0.722022 -1.927488 -0.834351 11 6 0 1.133850 0.742763 1.209685 12 1 0 0.719942 1.751115 1.159543 13 1 0 0.721233 0.241045 2.086407 14 1 0 2.225460 0.790965 1.286736 15 17 0 -2.116216 -0.000216 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7631542 1.8050039 1.8049886 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.8481673778 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997733 0.067295 -0.000001 0.000066 Ang= 7.72 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -635.311126270 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001010 0.000000509 -0.000001060 2 7 0.000004608 0.000008919 0.000010385 3 6 -0.000002422 -0.000003972 0.000001096 4 1 0.000000814 0.000000098 -0.000001702 5 1 0.000006263 0.000001405 -0.000001679 6 1 0.000004283 -0.000001056 0.000000564 7 6 -0.000003633 -0.000008931 -0.000000776 8 1 -0.000001213 -0.000004129 -0.000001016 9 1 -0.000001842 0.000000438 -0.000001628 10 1 -0.000001489 -0.000000203 0.000001065 11 6 -0.000002416 -0.000003422 0.000002316 12 1 -0.000001397 0.000005610 -0.000000523 13 1 -0.000001414 0.000005936 -0.000001515 14 1 -0.000000284 0.000000354 -0.000004400 15 17 -0.000000869 -0.000001555 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010385 RMS 0.000003477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014064 RMS 0.000003449 Search for a local minimum. Step number 14 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 12 13 14 DE= 1.04D-06 DEPred=-2.34D-08 R=-4.43D+01 Trust test=-4.43D+01 RLast= 1.06D-03 DXMaxT set to 2.27D-01 ITU= -1 0 1 1 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00733 0.00765 0.00769 0.01512 0.02434 Eigenvalues --- 0.03129 0.03545 0.05533 0.05910 0.05914 Eigenvalues --- 0.05922 0.05959 0.06039 0.06235 0.06299 Eigenvalues --- 0.14954 0.15382 0.15998 0.16000 0.16000 Eigenvalues --- 0.16012 0.16174 0.16196 0.16801 0.17539 Eigenvalues --- 0.17831 0.20912 0.32042 0.35889 0.36010 Eigenvalues --- 0.37227 0.37230 0.37230 0.37232 0.37241 Eigenvalues --- 0.37246 0.37281 0.37433 0.42298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-3.88789964D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32328 0.00000 0.67672 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00019480 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29893 0.00000 -0.00121 0.00141 0.00020 2.29913 R2 3.06382 0.00000 0.00153 -0.00165 -0.00012 3.06370 R3 2.79336 0.00001 -0.00016 0.00020 0.00004 2.79340 R4 2.79332 0.00001 -0.00024 0.00032 0.00008 2.79340 R5 2.79337 0.00001 -0.00019 0.00023 0.00004 2.79341 R6 2.06998 0.00000 -0.00004 0.00003 -0.00001 2.06997 R7 2.06198 0.00000 -0.00002 0.00003 0.00001 2.06199 R8 2.06199 0.00000 -0.00003 0.00004 0.00001 2.06200 R9 2.06998 0.00000 -0.00005 0.00005 0.00000 2.06999 R10 2.06198 0.00000 -0.00001 0.00002 0.00001 2.06199 R11 2.06199 0.00000 -0.00003 0.00002 -0.00001 2.06198 R12 2.06198 0.00000 -0.00002 0.00004 0.00002 2.06200 R13 2.06198 0.00000 -0.00002 0.00003 0.00001 2.06199 R14 2.06998 0.00000 -0.00005 0.00003 -0.00002 2.06996 A1 1.85359 0.00000 -0.00033 0.00034 0.00001 1.85360 A2 1.85380 0.00000 0.00023 -0.00042 -0.00020 1.85361 A3 1.85357 0.00000 -0.00020 0.00018 -0.00002 1.85355 A4 1.96403 0.00000 0.00008 -0.00002 0.00005 1.96408 A5 1.96396 0.00000 0.00011 -0.00003 0.00007 1.96403 A6 1.96403 0.00000 0.00008 -0.00003 0.00005 1.96409 A7 1.93649 0.00000 0.00005 -0.00002 0.00003 1.93651 A8 1.89761 0.00001 0.00015 -0.00009 0.00006 1.89767 A9 1.89758 0.00000 0.00015 -0.00014 0.00001 1.89759 A10 1.91831 0.00000 -0.00011 0.00012 0.00001 1.91832 A11 1.91832 0.00000 -0.00008 0.00004 -0.00003 1.91828 A12 1.89483 -0.00001 -0.00017 0.00009 -0.00008 1.89475 A13 1.93649 0.00001 -0.00001 0.00009 0.00008 1.93657 A14 1.89765 0.00000 0.00016 -0.00020 -0.00004 1.89761 A15 1.89760 0.00000 0.00020 -0.00021 -0.00002 1.89759 A16 1.91829 0.00000 -0.00013 0.00015 0.00001 1.91830 A17 1.91828 0.00000 -0.00013 0.00011 -0.00002 1.91826 A18 1.89482 0.00000 -0.00007 0.00005 -0.00002 1.89481 A19 1.89758 0.00000 0.00016 -0.00012 0.00003 1.89761 A20 1.89760 0.00001 0.00017 -0.00013 0.00005 1.89765 A21 1.93648 0.00000 0.00007 -0.00005 0.00001 1.93649 A22 1.89483 -0.00001 -0.00016 0.00009 -0.00007 1.89476 A23 1.91834 0.00000 -0.00011 0.00009 -0.00002 1.91832 A24 1.91831 0.00000 -0.00013 0.00013 0.00000 1.91831 A25 3.14195 -0.00001 -0.00019 -0.00006 -0.00025 3.14170 A26 3.14175 0.00000 -0.00029 0.00015 -0.00014 3.14161 D1 3.14124 0.00000 -0.00024 0.00042 0.00018 3.14142 D2 -1.03031 0.00000 -0.00025 0.00049 0.00024 -1.03007 D3 1.02962 0.00000 -0.00028 0.00047 0.00019 1.02981 D4 -1.12071 0.00000 -0.00013 0.00010 -0.00002 -1.12073 D5 0.99093 0.00000 -0.00013 0.00018 0.00004 0.99097 D6 3.05086 0.00000 -0.00017 0.00015 -0.00001 3.05085 D7 1.12032 0.00000 0.00014 0.00002 0.00016 1.12048 D8 -3.05123 0.00000 0.00013 0.00009 0.00022 -3.05101 D9 -0.99130 0.00000 0.00010 0.00007 0.00017 -0.99113 D10 -3.14144 0.00000 -0.00005 0.00002 -0.00002 -3.14147 D11 -1.02981 0.00000 -0.00012 0.00013 0.00002 -1.02980 D12 1.03015 0.00000 0.00000 -0.00004 -0.00004 1.03011 D13 1.12063 0.00000 0.00017 -0.00012 0.00005 1.12068 D14 -3.05092 0.00000 0.00010 -0.00001 0.00009 -3.05083 D15 -0.99097 0.00000 0.00021 -0.00018 0.00004 -0.99093 D16 -1.12036 0.00000 -0.00011 -0.00003 -0.00014 -1.12050 D17 0.99128 0.00000 -0.00018 0.00008 -0.00010 0.99118 D18 3.05123 0.00000 -0.00007 -0.00009 -0.00015 3.05108 D19 -1.02945 0.00000 0.00032 -0.00051 -0.00019 -1.02963 D20 1.03048 0.00000 0.00031 -0.00054 -0.00023 1.03025 D21 -3.14109 0.00000 0.00031 -0.00050 -0.00019 -3.14128 D22 0.99148 0.00000 -0.00014 0.00000 -0.00014 0.99134 D23 3.05141 0.00000 -0.00015 -0.00004 -0.00019 3.05122 D24 -1.12016 0.00000 -0.00015 0.00000 -0.00015 -1.12031 D25 -3.05068 0.00000 0.00013 -0.00009 0.00003 -3.05064 D26 -0.99075 0.00000 0.00012 -0.00013 -0.00001 -0.99076 D27 1.12087 0.00000 0.00012 -0.00009 0.00003 1.12090 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000935 0.000060 NO RMS Displacement 0.000195 0.000040 NO Predicted change in Energy=-4.225325D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506067 0.082606 -0.332703 2 7 0 0.506178 0.082603 0.883944 3 6 0 1.925703 0.081879 1.296306 4 1 0 2.016521 0.082011 2.387916 5 1 0 2.410090 -0.804322 0.883214 6 1 0 2.410985 0.967475 0.882962 7 6 0 -0.204196 -1.146317 1.296504 8 1 0 -0.249638 -1.224848 2.388129 9 1 0 -1.213815 -1.122771 0.883291 10 1 0 0.320196 -2.009441 0.883405 11 6 0 -0.202850 1.312335 1.296429 12 1 0 0.322219 2.174853 0.882910 13 1 0 -1.212643 1.289714 0.883593 14 1 0 -0.247802 1.391109 2.388044 15 17 0 0.505959 0.082784 -1.953943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.216647 0.000000 3 C 2.160796 1.478206 0.000000 4 H 3.111790 2.131447 1.095381 0.000000 5 H 2.427015 2.100361 1.091160 1.790143 0.000000 6 H 2.426839 2.100307 1.091161 1.790121 1.771798 7 C 2.160796 1.478202 2.458645 2.762527 2.668756 8 H 3.111824 2.131492 2.762557 2.615981 3.084763 9 H 2.426843 2.100310 3.387969 3.761710 3.637870 10 H 2.426958 2.100294 2.668663 3.084679 2.412461 11 C 2.160755 1.478211 2.458609 2.762363 3.387984 12 H 2.426729 2.100323 2.668819 3.084751 3.637951 13 H 2.427024 2.100349 3.387980 3.761520 4.184397 14 H 3.111746 2.131430 2.762263 2.615511 3.761492 15 Cl 1.621241 2.837887 3.546801 4.597123 3.530174 6 7 8 9 10 6 H 0.000000 7 C 3.387965 0.000000 8 H 3.761744 1.095389 0.000000 9 H 4.184292 1.091160 1.790138 0.000000 10 H 3.637778 1.091155 1.790109 1.771827 0.000000 11 C 2.668710 2.458653 2.762480 2.668796 3.387973 12 H 2.412613 3.387971 3.761738 3.637819 4.184295 13 H 3.637927 2.668653 3.084482 2.412485 3.637859 14 H 3.084459 2.762588 2.615957 3.084973 3.761688 15 Cl 3.529849 3.546888 4.597218 3.529997 3.530220 11 12 13 14 15 11 C 0.000000 12 H 1.091161 0.000000 13 H 1.091158 1.771800 0.000000 14 H 1.095377 1.790142 1.790132 0.000000 15 Cl 3.546706 3.529625 3.530140 4.597034 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494948 -0.000107 -0.000031 2 7 0 0.721698 -0.000024 -0.000002 3 6 0 1.134178 0.646265 -1.263831 4 1 0 2.225795 0.687803 -1.344492 5 1 0 0.721192 0.078179 -2.098906 6 1 0 0.720806 1.655695 -1.292240 7 6 0 1.134293 -1.417634 0.072303 8 1 0 2.225920 -1.508213 0.077080 9 1 0 0.720994 -1.856802 0.981669 10 1 0 0.721302 -1.946947 -0.787863 11 6 0 1.134032 0.771469 1.191588 12 1 0 0.720492 1.778490 1.117246 13 1 0 0.721116 0.291128 2.080069 14 1 0 2.225638 0.821133 1.267618 15 17 0 -2.116189 -0.000047 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7627854 1.8050106 1.8049972 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.8450667038 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011991 0.000009 0.000076 Ang= 1.37 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -635.311126688 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002692 -0.000000564 0.000007893 2 7 0.000001209 0.000002046 -0.000010661 3 6 -0.000009377 0.000003128 -0.000003340 4 1 -0.000000669 -0.000001615 0.000002342 5 1 -0.000007002 0.000000038 0.000000750 6 1 -0.000000522 -0.000000687 0.000001830 7 6 0.000001366 0.000009036 -0.000001923 8 1 0.000002628 0.000005355 -0.000001593 9 1 -0.000000033 -0.000001508 0.000000385 10 1 -0.000001111 -0.000001757 -0.000001452 11 6 0.000008789 -0.000006906 -0.000003502 12 1 0.000000089 -0.000002859 0.000001873 13 1 0.000003018 -0.000004252 0.000000526 14 1 -0.000000942 0.000000363 0.000003336 15 17 -0.000000136 0.000000180 0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010661 RMS 0.000003931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016506 RMS 0.000004288 Search for a local minimum. Step number 15 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 12 13 14 15 DE= -4.18D-07 DEPred=-4.23D-10 R= 9.89D+02 Trust test= 9.89D+02 RLast= 8.54D-04 DXMaxT set to 2.27D-01 ITU= 0 -1 0 1 1 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00677 0.00765 0.00777 0.01570 0.02420 Eigenvalues --- 0.02924 0.03203 0.05528 0.05910 0.05921 Eigenvalues --- 0.05944 0.05973 0.06062 0.06247 0.06301 Eigenvalues --- 0.14965 0.15756 0.15888 0.16000 0.16001 Eigenvalues --- 0.16010 0.16148 0.16198 0.17144 0.17718 Eigenvalues --- 0.17928 0.21500 0.34379 0.35874 0.36914 Eigenvalues --- 0.37173 0.37229 0.37230 0.37231 0.37242 Eigenvalues --- 0.37245 0.37375 0.39420 0.43827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-3.72827355D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.78525 0.00000 0.00000 0.21475 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009326 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29913 -0.00001 -0.00043 0.00000 -0.00043 2.29870 R2 3.06370 0.00000 0.00051 0.00000 0.00051 3.06421 R3 2.79340 -0.00002 -0.00006 0.00000 -0.00006 2.79335 R4 2.79340 -0.00001 -0.00009 0.00000 -0.00009 2.79330 R5 2.79341 -0.00002 -0.00007 0.00000 -0.00007 2.79334 R6 2.06997 0.00000 -0.00001 0.00000 -0.00001 2.06996 R7 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06198 R8 2.06200 0.00000 -0.00001 0.00000 -0.00001 2.06198 R9 2.06999 0.00000 -0.00002 0.00000 -0.00002 2.06997 R10 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06199 R11 2.06198 0.00000 -0.00001 0.00000 -0.00001 2.06198 R12 2.06200 0.00000 -0.00001 0.00000 -0.00001 2.06199 R13 2.06199 0.00000 -0.00001 0.00000 -0.00001 2.06198 R14 2.06996 0.00000 -0.00001 0.00000 -0.00001 2.06995 A1 1.85360 0.00000 -0.00011 0.00000 -0.00011 1.85349 A2 1.85361 0.00000 0.00011 0.00000 0.00011 1.85372 A3 1.85355 0.00000 -0.00006 0.00000 -0.00006 1.85349 A4 1.96408 0.00000 0.00001 0.00000 0.00001 1.96409 A5 1.96403 0.00000 0.00002 0.00000 0.00002 1.96405 A6 1.96409 0.00000 0.00001 0.00000 0.00001 1.96410 A7 1.93651 0.00000 0.00001 0.00000 0.00001 1.93652 A8 1.89767 -0.00001 0.00004 0.00000 0.00004 1.89771 A9 1.89759 0.00000 0.00005 0.00000 0.00005 1.89764 A10 1.91832 0.00000 -0.00004 0.00000 -0.00004 1.91828 A11 1.91828 0.00000 -0.00002 0.00000 -0.00002 1.91827 A12 1.89475 0.00000 -0.00004 0.00000 -0.00004 1.89472 A13 1.93657 -0.00001 -0.00002 0.00000 -0.00002 1.93655 A14 1.89761 0.00000 0.00006 0.00000 0.00006 1.89766 A15 1.89759 0.00000 0.00007 0.00000 0.00007 1.89765 A16 1.91830 0.00000 -0.00005 0.00000 -0.00005 1.91826 A17 1.91826 0.00000 -0.00004 0.00000 -0.00004 1.91822 A18 1.89481 0.00000 -0.00002 0.00000 -0.00002 1.89479 A19 1.89761 0.00000 0.00004 0.00000 0.00004 1.89765 A20 1.89765 -0.00001 0.00004 0.00000 0.00004 1.89769 A21 1.93649 0.00000 0.00002 0.00000 0.00002 1.93651 A22 1.89476 0.00000 -0.00003 0.00000 -0.00003 1.89472 A23 1.91832 0.00000 -0.00003 0.00000 -0.00003 1.91829 A24 1.91831 0.00000 -0.00004 0.00000 -0.00004 1.91827 A25 3.14170 0.00000 -0.00001 0.00000 -0.00001 3.14169 A26 3.14161 0.00000 -0.00006 0.00000 -0.00006 3.14155 D1 3.14142 0.00000 -0.00012 0.00000 -0.00012 3.14130 D2 -1.03007 0.00000 -0.00013 0.00000 -0.00013 -1.03020 D3 1.02981 0.00000 -0.00013 0.00000 -0.00013 1.02968 D4 -1.12073 0.00000 -0.00004 0.00000 -0.00004 -1.12077 D5 0.99097 0.00000 -0.00005 0.00000 -0.00005 0.99092 D6 3.05085 0.00000 -0.00005 0.00000 -0.00005 3.05080 D7 1.12048 0.00000 0.00001 0.00000 0.00001 1.12049 D8 -3.05101 0.00000 -0.00001 0.00000 -0.00001 -3.05102 D9 -0.99113 0.00000 0.00000 0.00000 0.00000 -0.99113 D10 -3.14147 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D11 -1.02980 0.00000 -0.00004 0.00000 -0.00004 -1.02984 D12 1.03011 0.00000 0.00001 0.00000 0.00001 1.03011 D13 1.12068 0.00000 0.00004 0.00000 0.00004 1.12072 D14 -3.05083 0.00000 0.00001 0.00000 0.00001 -3.05082 D15 -0.99093 0.00000 0.00006 0.00000 0.00006 -0.99087 D16 -1.12050 0.00000 -0.00001 0.00000 -0.00001 -1.12050 D17 0.99118 0.00000 -0.00004 0.00000 -0.00004 0.99114 D18 3.05108 0.00000 0.00001 0.00000 0.00001 3.05109 D19 -1.02963 0.00000 0.00014 0.00000 0.00014 -1.02949 D20 1.03025 0.00000 0.00015 0.00000 0.00015 1.03040 D21 -3.14128 0.00000 0.00014 0.00000 0.00014 -3.14114 D22 0.99134 0.00000 -0.00001 0.00000 -0.00001 0.99133 D23 3.05122 0.00000 -0.00001 0.00000 -0.00001 3.05122 D24 -1.12031 0.00000 -0.00002 0.00000 -0.00002 -1.12032 D25 -3.05064 0.00000 0.00003 0.00000 0.00003 -3.05061 D26 -0.99076 0.00000 0.00004 0.00000 0.00004 -0.99072 D27 1.12090 0.00000 0.00003 0.00000 0.00003 1.12093 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000442 0.000060 NO RMS Displacement 0.000093 0.000040 NO Predicted change in Energy=-6.414550D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506134 0.082672 -0.332469 2 7 0 0.506157 0.082572 0.883953 3 6 0 1.925665 0.081857 1.296259 4 1 0 2.016530 0.082023 2.387858 5 1 0 2.410062 -0.804354 0.883210 6 1 0 2.410980 0.967411 0.882881 7 6 0 -0.204188 -1.146305 1.296512 8 1 0 -0.249626 -1.224799 2.388131 9 1 0 -1.213824 -1.122815 0.883344 10 1 0 0.320173 -2.009473 0.883476 11 6 0 -0.202854 1.312287 1.296387 12 1 0 0.322171 2.174815 0.882848 13 1 0 -1.212661 1.289684 0.883595 14 1 0 -0.247803 1.391121 2.387993 15 17 0 0.506058 0.082975 -1.953979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.216421 0.000000 3 C 2.160514 1.478175 0.000000 4 H 3.111507 2.131422 1.095375 0.000000 5 H 2.426857 2.100356 1.091155 1.790111 0.000000 6 H 2.426577 2.100308 1.091155 1.790100 1.771765 7 C 2.160676 1.478152 2.458588 2.762502 2.668718 8 H 3.111643 2.131427 2.762504 2.615960 3.084721 9 H 2.426861 2.100307 3.387938 3.761699 3.637852 10 H 2.426968 2.100296 2.668643 3.084664 2.412457 11 C 2.160506 1.478174 2.458567 2.762340 3.387951 12 H 2.426499 2.100318 2.668815 3.084750 3.637958 13 H 2.426921 2.100346 3.387953 3.761506 4.184390 14 H 3.111490 2.131406 2.762248 2.615519 3.761480 15 Cl 1.621511 2.837932 3.546735 4.597073 3.530188 6 7 8 9 10 6 H 0.000000 7 C 3.387919 0.000000 8 H 3.761701 1.095381 0.000000 9 H 4.184286 1.091157 1.790101 0.000000 10 H 3.637763 1.091151 1.790076 1.771809 0.000000 11 C 2.668718 2.458592 2.762408 2.668779 3.387940 12 H 2.412664 3.387922 3.761677 3.637808 4.184289 13 H 3.637944 2.668625 3.084427 2.412499 3.637858 14 H 3.084480 2.762565 2.615921 3.084969 3.761676 15 Cl 3.529693 3.547009 4.597310 3.530203 3.530445 11 12 13 14 15 11 C 0.000000 12 H 1.091156 0.000000 13 H 1.091155 1.771770 0.000000 14 H 1.095371 1.790114 1.790099 0.000000 15 Cl 3.546639 3.529476 3.530152 4.596985 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494696 -0.000128 -0.000060 2 7 0 0.721725 -0.000037 0.000001 3 6 0 1.134073 0.644718 -1.264618 4 1 0 2.225675 0.686328 -1.345361 5 1 0 0.721191 0.075541 -2.098995 6 1 0 0.720557 1.654045 -1.294335 7 6 0 1.134474 -1.417460 0.074068 8 1 0 2.226106 -1.507878 0.078967 9 1 0 0.721274 -1.855594 0.983973 10 1 0 0.721602 -1.947945 -0.785428 11 6 0 1.133928 0.772981 1.190601 12 1 0 0.720255 1.779852 1.115046 13 1 0 0.721110 0.293714 2.079703 14 1 0 2.225518 0.822915 1.266589 15 17 0 -2.116207 -0.000119 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7629320 1.8050049 1.8049976 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.8470232552 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000624 -0.000002 -0.000031 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -635.311126707 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007005 -0.000008998 -0.000011133 2 7 0.000013044 0.000012806 -0.000029298 3 6 0.000019913 0.000000932 0.000011792 4 1 -0.000003594 -0.000000797 0.000005821 5 1 -0.000010294 -0.000003436 -0.000003043 6 1 -0.000004196 0.000004093 -0.000001609 7 6 -0.000017284 -0.000020211 0.000009602 8 1 0.000003697 0.000006230 0.000003659 9 1 -0.000000113 0.000003221 -0.000004362 10 1 0.000003465 0.000000177 -0.000006176 11 6 -0.000007797 0.000021120 0.000009742 12 1 0.000005046 -0.000003917 -0.000001893 13 1 0.000002144 -0.000009202 -0.000003658 14 1 0.000001565 -0.000003233 0.000006917 15 17 0.000001407 0.000001215 0.000013639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029298 RMS 0.000009590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014556 RMS 0.000005114 Search for a local minimum. Step number 16 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 12 13 14 15 16 DE= -1.89D-08 DEPred=-6.41D-09 R= 2.94D+00 Trust test= 2.94D+00 RLast= 8.05D-04 DXMaxT set to 2.27D-01 ITU= 0 0 -1 0 1 1 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00673 0.00765 0.00780 0.01562 0.02434 Eigenvalues --- 0.02913 0.03228 0.05468 0.05910 0.05916 Eigenvalues --- 0.05957 0.05983 0.06046 0.06222 0.06295 Eigenvalues --- 0.14378 0.15540 0.15819 0.15999 0.16001 Eigenvalues --- 0.16013 0.16110 0.16217 0.17369 0.17751 Eigenvalues --- 0.18126 0.22396 0.34118 0.35859 0.36323 Eigenvalues --- 0.37166 0.37228 0.37230 0.37232 0.37242 Eigenvalues --- 0.37244 0.37464 0.38455 0.42800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.87664877D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.93866 0.06134 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29870 0.00000 0.00003 0.00000 0.00003 2.29873 R2 3.06421 -0.00001 -0.00003 0.00000 -0.00003 3.06418 R3 2.79335 0.00001 0.00000 0.00000 0.00000 2.79335 R4 2.79330 0.00001 0.00001 0.00000 0.00001 2.79331 R5 2.79334 0.00001 0.00000 0.00000 0.00000 2.79335 R6 2.06996 0.00001 0.00000 0.00000 0.00000 2.06996 R7 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 R8 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R9 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R10 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R11 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R12 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R13 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R14 2.06995 0.00001 0.00000 0.00000 0.00000 2.06995 A1 1.85349 0.00000 0.00001 0.00000 0.00001 1.85350 A2 1.85372 0.00000 -0.00001 0.00000 -0.00001 1.85371 A3 1.85349 0.00000 0.00000 0.00000 0.00000 1.85349 A4 1.96409 0.00000 0.00000 0.00000 0.00000 1.96409 A5 1.96405 0.00000 0.00000 0.00000 0.00000 1.96405 A6 1.96410 0.00000 0.00000 0.00000 0.00000 1.96410 A7 1.93652 0.00000 0.00000 0.00000 0.00000 1.93652 A8 1.89771 -0.00001 0.00000 0.00000 0.00000 1.89770 A9 1.89764 -0.00001 0.00000 0.00000 0.00000 1.89764 A10 1.91828 0.00001 0.00000 0.00000 0.00000 1.91829 A11 1.91827 0.00000 0.00000 0.00000 0.00000 1.91827 A12 1.89472 0.00001 0.00000 0.00000 0.00000 1.89472 A13 1.93655 -0.00001 0.00000 0.00000 0.00000 1.93655 A14 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A15 1.89765 -0.00001 0.00000 0.00000 0.00000 1.89765 A16 1.91826 0.00001 0.00000 0.00000 0.00000 1.91826 A17 1.91822 0.00001 0.00000 0.00000 0.00000 1.91823 A18 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A19 1.89765 -0.00001 0.00000 0.00000 0.00000 1.89765 A20 1.89769 -0.00001 0.00000 0.00000 0.00000 1.89769 A21 1.93651 0.00000 0.00000 0.00000 0.00000 1.93651 A22 1.89472 0.00001 0.00000 0.00000 0.00000 1.89473 A23 1.91829 0.00001 0.00000 0.00000 0.00000 1.91829 A24 1.91827 0.00001 0.00000 0.00000 0.00000 1.91827 A25 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A26 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 3.14130 0.00000 0.00001 0.00000 0.00001 3.14131 D2 -1.03020 0.00000 0.00001 0.00000 0.00001 -1.03019 D3 1.02968 0.00000 0.00001 0.00000 0.00001 1.02969 D4 -1.12077 0.00000 0.00000 0.00000 0.00000 -1.12076 D5 0.99092 0.00000 0.00000 0.00000 0.00000 0.99092 D6 3.05080 0.00000 0.00000 0.00000 0.00000 3.05080 D7 1.12049 0.00000 0.00000 0.00000 0.00000 1.12049 D8 -3.05102 0.00000 0.00000 0.00000 0.00000 -3.05102 D9 -0.99113 0.00000 0.00000 0.00000 0.00000 -0.99113 D10 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D11 -1.02984 0.00000 0.00000 0.00000 0.00000 -1.02984 D12 1.03011 0.00000 0.00000 0.00000 0.00000 1.03011 D13 1.12072 0.00000 0.00000 0.00000 0.00000 1.12072 D14 -3.05082 0.00000 0.00000 0.00000 0.00000 -3.05082 D15 -0.99087 0.00000 0.00000 0.00000 0.00000 -0.99087 D16 -1.12050 0.00000 0.00000 0.00000 0.00000 -1.12050 D17 0.99114 0.00000 0.00000 0.00000 0.00000 0.99114 D18 3.05109 0.00000 0.00000 0.00000 0.00000 3.05109 D19 -1.02949 0.00000 -0.00001 0.00000 -0.00001 -1.02950 D20 1.03040 0.00000 -0.00001 0.00000 -0.00001 1.03039 D21 -3.14114 0.00000 -0.00001 0.00000 -0.00001 -3.14115 D22 0.99133 0.00000 0.00000 0.00000 0.00000 0.99133 D23 3.05122 0.00000 0.00000 0.00000 0.00000 3.05122 D24 -1.12032 0.00000 0.00000 0.00000 0.00000 -1.12032 D25 -3.05061 0.00000 0.00000 0.00000 0.00000 -3.05061 D26 -0.99072 0.00000 0.00000 0.00000 0.00000 -0.99072 D27 1.12093 0.00000 0.00000 0.00000 0.00000 1.12093 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-9.462435D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2164 -DE/DX = 0.0 ! ! R2 R(1,15) 1.6215 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4782 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0912 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0954 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.1974 -DE/DX = 0.0 ! ! A2 A(1,2,7) 106.2103 -DE/DX = 0.0 ! ! A3 A(1,2,11) 106.1969 -DE/DX = 0.0 ! ! A4 A(3,2,7) 112.5344 -DE/DX = 0.0 ! ! A5 A(3,2,11) 112.5316 -DE/DX = 0.0 ! ! A6 A(7,2,11) 112.5347 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.9547 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.7306 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.7268 -DE/DX = 0.0 ! ! A10 A(4,3,5) 109.9095 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.9086 -DE/DX = 0.0 ! ! A12 A(5,3,6) 108.5593 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.9563 -DE/DX = 0.0 ! ! A14 A(2,7,9) 108.7282 -DE/DX = 0.0 ! ! A15 A(2,7,10) 108.7276 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.908 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.9061 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5634 -DE/DX = 0.0 ! ! A19 A(2,11,12) 108.7276 -DE/DX = 0.0 ! ! A20 A(2,11,13) 108.7299 -DE/DX = 0.0 ! ! A21 A(2,11,14) 110.9537 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.5597 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.91 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.9087 -DE/DX = 0.0 ! ! A25 L(2,1,15,10,-1) 180.0058 -DE/DX = 0.0 ! ! A26 L(2,1,15,10,-2) 179.9975 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 179.9832 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -59.0263 -DE/DX = 0.0 ! ! D3 D(1,2,3,6) 58.9963 -DE/DX = 0.0 ! ! D4 D(7,2,3,4) -64.2151 -DE/DX = 0.0 ! ! D5 D(7,2,3,5) 56.7754 -DE/DX = 0.0 ! ! D6 D(7,2,3,6) 174.7979 -DE/DX = 0.0 ! ! D7 D(11,2,3,4) 64.1992 -DE/DX = 0.0 ! ! D8 D(11,2,3,5) -174.8103 -DE/DX = 0.0 ! ! D9 D(11,2,3,6) -56.7877 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) -179.9934 -DE/DX = 0.0 ! ! D11 D(1,2,7,9) -59.0053 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) 59.0212 -DE/DX = 0.0 ! ! D13 D(3,2,7,8) 64.2127 -DE/DX = 0.0 ! ! D14 D(3,2,7,9) -174.7992 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -56.7726 -DE/DX = 0.0 ! ! D16 D(11,2,7,8) -64.2 -DE/DX = 0.0 ! ! D17 D(11,2,7,9) 56.7881 -DE/DX = 0.0 ! ! D18 D(11,2,7,10) 174.8147 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -58.9855 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 59.0376 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) -179.974 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 56.7988 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 174.8219 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) -64.1897 -DE/DX = 0.0 ! ! D25 D(7,2,11,12) -174.7871 -DE/DX = 0.0 ! ! D26 D(7,2,11,13) -56.764 -DE/DX = 0.0 ! ! D27 D(7,2,11,14) 64.2244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506134 0.082672 -0.332469 2 7 0 0.506157 0.082572 0.883953 3 6 0 1.925665 0.081857 1.296259 4 1 0 2.016530 0.082023 2.387858 5 1 0 2.410062 -0.804354 0.883210 6 1 0 2.410980 0.967411 0.882881 7 6 0 -0.204188 -1.146305 1.296512 8 1 0 -0.249626 -1.224799 2.388131 9 1 0 -1.213824 -1.122815 0.883344 10 1 0 0.320173 -2.009473 0.883476 11 6 0 -0.202854 1.312287 1.296387 12 1 0 0.322171 2.174815 0.882848 13 1 0 -1.212661 1.289684 0.883595 14 1 0 -0.247803 1.391121 2.387993 15 17 0 0.506058 0.082975 -1.953979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.216421 0.000000 3 C 2.160514 1.478175 0.000000 4 H 3.111507 2.131422 1.095375 0.000000 5 H 2.426857 2.100356 1.091155 1.790111 0.000000 6 H 2.426577 2.100308 1.091155 1.790100 1.771765 7 C 2.160676 1.478152 2.458588 2.762502 2.668718 8 H 3.111643 2.131427 2.762504 2.615960 3.084721 9 H 2.426861 2.100307 3.387938 3.761699 3.637852 10 H 2.426968 2.100296 2.668643 3.084664 2.412457 11 C 2.160506 1.478174 2.458567 2.762340 3.387951 12 H 2.426499 2.100318 2.668815 3.084750 3.637958 13 H 2.426921 2.100346 3.387953 3.761506 4.184390 14 H 3.111490 2.131406 2.762248 2.615519 3.761480 15 Cl 1.621511 2.837932 3.546735 4.597073 3.530188 6 7 8 9 10 6 H 0.000000 7 C 3.387919 0.000000 8 H 3.761701 1.095381 0.000000 9 H 4.184286 1.091157 1.790101 0.000000 10 H 3.637763 1.091151 1.790076 1.771809 0.000000 11 C 2.668718 2.458592 2.762408 2.668779 3.387940 12 H 2.412664 3.387922 3.761677 3.637808 4.184289 13 H 3.637944 2.668625 3.084427 2.412499 3.637858 14 H 3.084480 2.762565 2.615921 3.084969 3.761676 15 Cl 3.529693 3.547009 4.597310 3.530203 3.530445 11 12 13 14 15 11 C 0.000000 12 H 1.091156 0.000000 13 H 1.091155 1.771770 0.000000 14 H 1.095371 1.790114 1.790099 0.000000 15 Cl 3.546639 3.529476 3.530152 4.596985 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494696 -0.000128 -0.000060 2 7 0 0.721725 -0.000037 0.000001 3 6 0 1.134073 0.644718 -1.264618 4 1 0 2.225675 0.686328 -1.345361 5 1 0 0.721191 0.075541 -2.098995 6 1 0 0.720557 1.654045 -1.294335 7 6 0 1.134474 -1.417460 0.074068 8 1 0 2.226106 -1.507878 0.078967 9 1 0 0.721274 -1.855594 0.983973 10 1 0 0.721602 -1.947945 -0.785428 11 6 0 1.133928 0.772981 1.190601 12 1 0 0.720255 1.779852 1.115046 13 1 0 0.721110 0.293714 2.079703 14 1 0 2.225518 0.822915 1.266589 15 17 0 -2.116207 -0.000119 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7629320 1.8050049 1.8049976 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.42391 -14.42526 -10.24991 -10.24990 -10.24989 Alpha occ. eigenvalues -- -9.34027 -7.10011 -7.09661 -7.09661 -0.99579 Alpha occ. eigenvalues -- -0.75774 -0.75774 -0.70538 -0.65010 -0.54935 Alpha occ. eigenvalues -- -0.51775 -0.51775 -0.44543 -0.44543 -0.41531 Alpha occ. eigenvalues -- -0.41437 -0.41437 -0.39751 -0.23793 -0.22207 Alpha occ. eigenvalues -- -0.22207 Alpha virt. eigenvalues -- 0.04329 0.10230 0.10865 0.10865 0.11012 Alpha virt. eigenvalues -- 0.11813 0.11814 0.15491 0.15491 0.18227 Alpha virt. eigenvalues -- 0.18228 0.19299 0.20388 0.43612 0.44687 Alpha virt. eigenvalues -- 0.44687 0.45844 0.45845 0.49154 0.50410 Alpha virt. eigenvalues -- 0.56984 0.56984 0.61514 0.67719 0.67724 Alpha virt. eigenvalues -- 0.71556 0.74023 0.74024 0.75277 0.83253 Alpha virt. eigenvalues -- 0.83606 0.83609 0.83659 0.89335 0.89487 Alpha virt. eigenvalues -- 0.89487 0.92170 0.92170 0.92985 0.97137 Alpha virt. eigenvalues -- 0.97138 0.98346 0.98346 1.04625 1.22983 Alpha virt. eigenvalues -- 1.22984 1.36981 1.36985 1.37348 1.47928 Alpha virt. eigenvalues -- 1.59153 1.59155 1.75882 1.82329 1.82333 Alpha virt. eigenvalues -- 1.85526 1.85528 1.87104 1.90594 1.98310 Alpha virt. eigenvalues -- 1.98310 1.99492 2.00530 2.03608 2.03608 Alpha virt. eigenvalues -- 2.06704 2.07407 2.07409 2.16200 2.27177 Alpha virt. eigenvalues -- 2.27180 2.34690 2.34698 2.36785 2.44679 Alpha virt. eigenvalues -- 2.57995 2.57997 2.60119 2.60120 2.63587 Alpha virt. eigenvalues -- 2.65591 2.65592 2.80850 2.81145 2.84478 Alpha virt. eigenvalues -- 2.84479 2.94190 2.94195 3.09963 3.18348 Alpha virt. eigenvalues -- 3.18351 3.19446 3.37126 3.38049 3.38050 Alpha virt. eigenvalues -- 3.46422 3.46424 3.47528 4.19796 4.37473 Alpha virt. eigenvalues -- 4.44576 4.44578 4.49880 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.42391 -14.42526 -10.24991 -10.24990 -10.24989 1 1 H 1S 0.00007 0.00028 -0.00004 0.00003 -0.00031 2 2S 0.00011 -0.00099 0.00026 -0.00017 0.00199 3 3PX -0.00002 0.00026 0.00001 -0.00001 0.00010 4 3PY 0.00000 0.00000 -0.00015 0.00003 0.00002 5 3PZ 0.00000 0.00000 0.00003 0.00015 0.00001 6 2 N 1S 0.00000 0.99266 -0.00001 0.00001 -0.00008 7 2S 0.00002 0.03477 0.00004 -0.00003 0.00031 8 2PX 0.00000 0.00064 0.00000 0.00000 -0.00004 9 2PY 0.00000 0.00000 0.00011 -0.00002 -0.00002 10 2PZ 0.00000 0.00000 -0.00002 -0.00011 -0.00001 11 3S -0.00002 0.00410 0.00020 -0.00013 0.00151 12 3PX 0.00007 -0.00069 0.00002 -0.00001 0.00017 13 3PY 0.00000 0.00000 -0.00107 0.00019 0.00016 14 3PZ 0.00000 0.00000 0.00020 0.00108 0.00007 15 4XX -0.00003 -0.00845 0.00000 0.00000 -0.00002 16 4YY 0.00001 -0.00846 -0.00028 0.00003 -0.00031 17 4ZZ 0.00001 -0.00846 0.00019 0.00003 -0.00037 18 4XY 0.00000 0.00000 0.00018 -0.00003 -0.00003 19 4XZ 0.00000 0.00000 -0.00003 -0.00018 -0.00001 20 4YZ 0.00000 0.00000 -0.00001 -0.00027 -0.00002 21 3 C 1S 0.00000 0.00000 -0.41606 -0.69403 0.57549 22 2S 0.00001 0.00001 -0.02106 -0.03494 0.02840 23 2PX -0.00001 -0.00007 -0.00002 0.00001 -0.00013 24 2PY 0.00000 -0.00012 0.00024 0.00012 -0.00017 25 2PZ 0.00000 0.00024 -0.00020 -0.00045 0.00027 26 3S -0.00001 -0.00009 0.00745 0.01167 -0.00736 27 3PX 0.00007 0.00008 0.00038 0.00035 0.00059 28 3PY 0.00001 0.00001 -0.00138 0.00026 0.00008 29 3PZ -0.00002 -0.00002 0.00028 0.00135 0.00032 30 4XX 0.00001 0.00002 0.00365 0.00615 -0.00528 31 4YY 0.00001 0.00005 0.00374 0.00615 -0.00523 32 4ZZ 0.00000 0.00017 0.00369 0.00629 -0.00521 33 4XY 0.00000 0.00002 0.00001 0.00001 -0.00001 34 4XZ 0.00000 -0.00004 -0.00001 -0.00002 0.00002 35 4YZ 0.00000 -0.00010 -0.00008 -0.00002 0.00000 36 4 H 1S -0.00001 -0.00004 -0.00007 -0.00004 -0.00021 37 2S -0.00005 -0.00005 -0.00146 -0.00219 0.00103 38 3PX 0.00001 0.00003 -0.00007 -0.00011 0.00010 39 3PY 0.00000 0.00002 0.00009 -0.00003 0.00000 40 3PZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 41 5 H 1S 0.00001 -0.00003 -0.00007 0.00014 -0.00007 42 2S -0.00001 -0.00003 -0.00150 -0.00127 0.00159 43 3PX -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 128 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 126 5ZZ 0.00113 127 5XY 0.00000 0.00035 128 5XZ 0.00000 0.00000 0.00035 129 5YZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 H 1S 0.41923 2 2S 0.29816 3 3PX 0.02791 4 3PY 0.00313 5 3PZ 0.00313 6 2 N 1S 1.99169 7 2S 0.77673 8 2PX 0.94127 9 2PY 0.78272 10 2PZ 0.78272 11 3S 0.88571 12 3PX 0.53214 13 3PY 0.36320 14 3PZ 0.36321 15 4XX -0.00933 16 4YY -0.00115 17 4ZZ -0.00115 18 4XY 0.00645 19 4XZ 0.00644 20 4YZ 0.01122 21 3 C 1S 1.99196 22 2S 0.69324 23 2PX 0.73017 24 2PY 0.72539 25 2PZ 0.64252 26 3S 0.57522 27 3PX 0.30251 28 3PY 0.31352 29 3PZ 0.20149 30 4XX -0.00697 31 4YY -0.00792 32 4ZZ -0.00382 33 4XY 0.00468 34 4XZ 0.00680 35 4YZ 0.00998 36 4 H 1S 0.53089 37 2S 0.33316 38 3PX 0.00754 39 3PY 0.00219 40 3PZ 0.00177 41 5 H 1S 0.52886 42 2S 0.30540 43 3PX 0.00307 44 3PY 0.00340 45 3PZ 0.00517 46 6 H 1S 0.52886 47 2S 0.30538 48 3PX 0.00308 49 3PY 0.00692 50 3PZ 0.00166 51 7 C 1S 1.99196 52 2S 0.69324 53 2PX 0.73015 54 2PY 0.61383 55 2PZ 0.75411 56 3S 0.57521 57 3PX 0.30248 58 3PY 0.16269 59 3PZ 0.35233 60 4XX -0.00697 61 4YY -0.00173 62 4ZZ -0.00866 63 4XY 0.00754 64 4XZ 0.00394 65 4YZ 0.00862 66 8 H 1S 0.53088 67 2S 0.33316 68 3PX 0.00754 69 3PY 0.00163 70 3PZ 0.00234 71 9 H 1S 0.52886 72 2S 0.30539 73 3PX 0.00308 74 3PY 0.00258 75 3PZ 0.00599 76 10 H 1S 0.52886 77 2S 0.30540 78 3PX 0.00307 79 3PY 0.00304 80 3PZ 0.00554 81 11 C 1S 1.99196 82 2S 0.69324 83 2PX 0.73018 84 2PY 0.71266 85 2PZ 0.65524 86 3S 0.57522 87 3PX 0.30252 88 3PY 0.29632 89 3PZ 0.21868 90 4XX -0.00697 91 4YY -0.00748 92 4ZZ -0.00464 93 4XY 0.00501 94 4XZ 0.00647 95 4YZ 0.01036 96 12 H 1S 0.52885 97 2S 0.30538 98 3PX 0.00308 99 3PY 0.00687 100 3PZ 0.00170 101 13 H 1S 0.52886 102 2S 0.30540 103 3PX 0.00307 104 3PY 0.00291 105 3PZ 0.00567 106 14 H 1S 0.53089 107 2S 0.33316 108 3PX 0.00754 109 3PY 0.00213 110 3PZ 0.00184 111 15 Cl 1S 1.99865 112 2S 1.98784 113 2PX 1.99048 114 2PY 1.99180 115 2PZ 1.99180 116 3S 1.43538 117 3PX 1.13829 118 3PY 1.23037 119 3PZ 1.23037 120 4S 0.59176 121 4PX 0.50075 122 4PY 0.76693 123 4PZ 0.76692 124 5XX -0.00089 125 5YY -0.02146 126 5ZZ -0.02146 127 5XY 0.00039 128 5XZ 0.00039 129 5YZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.532559 0.059982 -0.023122 0.002219 -0.001820 -0.001822 2 N 0.059982 6.993729 0.272347 -0.036158 -0.032759 -0.032764 3 C -0.023122 0.272347 4.862465 0.379422 0.390719 0.390717 4 H 0.002219 -0.036158 0.379422 0.592952 -0.031499 -0.031499 5 H -0.001820 -0.032759 0.390719 -0.031499 0.535438 -0.022608 6 H -0.001822 -0.032764 0.390717 -0.031499 -0.022608 0.535421 7 C -0.023108 0.272344 -0.046185 -0.004038 -0.002827 0.004740 8 H 0.002218 -0.036158 -0.004039 0.005166 -0.000731 -0.000170 9 H -0.001820 -0.032764 0.004740 -0.000170 0.000061 -0.000218 10 H -0.001820 -0.032764 -0.002826 -0.000731 0.004487 0.000061 11 C -0.023124 0.272346 -0.046183 -0.004042 0.004740 -0.002823 12 H -0.001822 -0.032762 -0.002824 -0.000731 0.000061 0.004486 13 H -0.001820 -0.032758 0.004740 -0.000170 -0.000218 0.000061 14 H 0.002219 -0.036160 -0.004042 0.005170 -0.000170 -0.000731 15 Cl 0.232627 -0.133841 0.002830 -0.000340 0.003027 0.003033 7 8 9 10 11 12 1 H -0.023108 0.002218 -0.001820 -0.001820 -0.023124 -0.001822 2 N 0.272344 -0.036158 -0.032764 -0.032764 0.272346 -0.032762 3 C -0.046185 -0.004039 0.004740 -0.002826 -0.046183 -0.002824 4 H -0.004038 0.005166 -0.000170 -0.000731 -0.004042 -0.000731 5 H -0.002827 -0.000731 0.000061 0.004487 0.004740 0.000061 6 H 0.004740 -0.000170 -0.000218 0.000061 -0.002823 0.004486 7 C 4.862435 0.379427 0.390719 0.390720 -0.046184 0.004740 8 H 0.379427 0.592954 -0.031502 -0.031504 -0.004039 -0.000170 9 H 0.390719 -0.031502 0.535428 -0.022603 -0.002825 0.000061 10 H 0.390720 -0.031504 -0.022603 0.535444 0.004740 -0.000218 11 C -0.046184 -0.004039 -0.002825 0.004740 4.862469 0.390717 12 H 0.004740 -0.000170 0.000061 -0.000218 0.390717 0.535409 13 H -0.002826 -0.000731 0.004487 0.000061 0.390719 -0.022607 14 H -0.004038 0.005166 -0.000731 -0.000170 0.379421 -0.031497 15 Cl 0.002831 -0.000340 0.003029 0.003026 0.002830 0.003035 13 14 15 1 H -0.001820 0.002219 0.232627 2 N -0.032758 -0.036160 -0.133841 3 C 0.004740 -0.004042 0.002830 4 H -0.000170 0.005170 -0.000340 5 H -0.000218 -0.000170 0.003027 6 H 0.000061 -0.000731 0.003033 7 C -0.002826 -0.004038 0.002831 8 H -0.000731 0.005166 -0.000340 9 H 0.004487 -0.000731 0.003029 10 H 0.000061 -0.000170 0.003026 11 C 0.390719 0.379421 0.002830 12 H -0.022607 -0.031497 0.003035 13 H 0.535439 -0.031499 0.003027 14 H -0.031499 0.592954 -0.000340 15 Cl 0.003027 -0.000340 17.453872 Mulliken charges: 1 1 H 0.248454 2 N -0.431860 3 C -0.178757 4 H 0.124449 5 H 0.154097 6 H 0.154114 7 C -0.178750 8 H 0.124452 9 H 0.154106 10 H 0.154094 11 C -0.178759 12 H 0.154122 13 H 0.154095 14 H 0.124448 15 Cl -0.578305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.183406 3 C 0.253902 7 C 0.253902 11 C 0.253906 15 Cl -0.578305 Electronic spatial extent (au): = 774.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2056 Y= 0.0005 Z= 0.0001 Tot= 8.2056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1888 YY= -37.4883 ZZ= -37.4880 XY= -0.0015 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1338 YY= 4.5668 ZZ= 4.5670 XY= -0.0015 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8316 YYY= -0.5010 ZZZ= -0.0792 XYY= 4.8617 XXY= 0.0013 XXZ= 0.0003 XZZ= 4.8619 YZZ= 0.5004 YYZ= 0.0793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.9468 YYYY= -192.3327 ZZZZ= -192.3231 XXXY= 0.0000 XXXZ= -0.0010 YYYX= -1.9460 YYYZ= 0.0004 ZZZX= -0.3067 ZZZY= 0.0003 XXYY= -140.2728 XXZZ= -140.2758 YYZZ= -64.1073 XXYZ= -0.0005 YYXZ= 0.3055 ZZXY= 1.9379 N-N= 2.408470232552D+02 E-N=-1.980822922945D+03 KE= 6.321334007924D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.423910 136.907108 2 O -14.425256 21.957761 3 O -10.249906 15.884478 4 O -10.249903 15.884501 5 O -10.249892 15.882165 6 O -9.340274 21.548526 7 O -7.100108 20.543650 8 O -7.096614 20.553427 9 O -7.096614 20.553427 10 O -0.995791 1.768495 11 O -0.757744 1.432852 12 O -0.757737 1.432844 13 O -0.705383 2.729557 14 O -0.650098 1.630641 15 O -0.549347 1.221892 16 O -0.517749 1.216288 17 O -0.517748 1.216266 18 O -0.445431 1.049332 19 O -0.445427 1.049371 20 O -0.415314 1.116400 21 O -0.414373 1.288049 22 O -0.414368 1.288033 23 O -0.397513 1.347562 24 O -0.237929 2.262577 25 O -0.222071 2.150746 26 O -0.222071 2.150753 27 V 0.043286 0.982551 28 V 0.102303 1.391746 29 V 0.108645 0.986223 30 V 0.108652 0.986354 31 V 0.110124 1.495623 32 V 0.118130 1.233832 33 V 0.118140 1.234070 34 V 0.154910 0.991794 35 V 0.154911 0.991842 36 V 0.182272 1.528837 37 V 0.182278 1.528698 38 V 0.192991 1.074283 39 V 0.203880 1.869884 40 V 0.436117 1.714226 41 V 0.446870 2.098764 42 V 0.446874 2.098953 43 V 0.458440 1.904596 44 V 0.458454 1.904750 45 V 0.491537 2.551572 46 V 0.504099 2.367153 47 V 0.569837 2.398268 48 V 0.569840 2.398389 49 V 0.615141 2.389428 50 V 0.677190 2.018636 51 V 0.677236 2.018891 52 V 0.715561 2.586245 53 V 0.740234 2.733909 54 V 0.740243 2.733957 55 V 0.752769 2.027462 56 V 0.832528 2.174669 57 V 0.836063 2.309953 58 V 0.836090 2.309851 59 V 0.836593 2.476339 60 V 0.893354 2.316850 61 V 0.894866 2.472063 62 V 0.894869 2.472038 63 V 0.921699 2.549428 64 V 0.921704 2.549435 65 V 0.929846 2.354484 66 V 0.971374 2.623067 67 V 0.971376 2.623066 68 V 0.983461 2.624692 69 V 0.983463 2.624691 70 V 1.046251 2.847978 71 V 1.229831 2.367947 72 V 1.229839 2.367943 73 V 1.369807 2.383001 74 V 1.369848 2.383043 75 V 1.373485 2.475874 76 V 1.479278 2.572226 77 V 1.591527 2.644259 78 V 1.591548 2.644260 79 V 1.758824 3.010305 80 V 1.823287 2.972237 81 V 1.823327 2.972342 82 V 1.855260 3.417193 83 V 1.855283 3.417328 84 V 1.871042 3.178081 85 V 1.905938 3.472740 86 V 1.983100 2.917155 87 V 1.983104 2.917111 88 V 1.994924 2.844807 89 V 2.005296 3.188242 90 V 2.036076 3.139112 91 V 2.036080 3.139084 92 V 2.067041 3.259149 93 V 2.074072 3.156815 94 V 2.074092 3.156794 95 V 2.162000 3.712128 96 V 2.271766 3.452424 97 V 2.271804 3.452485 98 V 2.346898 3.320806 99 V 2.346976 3.320895 100 V 2.367849 3.332034 101 V 2.446794 3.561376 102 V 2.579950 3.622147 103 V 2.579970 3.622135 104 V 2.601192 3.730358 105 V 2.601195 3.730367 106 V 2.635867 3.600609 107 V 2.655912 3.764656 108 V 2.655917 3.764644 109 V 2.808496 3.933934 110 V 2.811449 3.776851 111 V 2.844779 3.932254 112 V 2.844793 3.932321 113 V 2.941896 4.287193 114 V 2.941949 4.287327 115 V 3.099629 4.863348 116 V 3.183484 4.924558 117 V 3.183506 4.924552 118 V 3.194458 4.850386 119 V 3.371258 5.054150 120 V 3.380490 5.068897 121 V 3.380502 5.068886 122 V 3.464222 5.126621 123 V 3.464237 5.126623 124 V 3.475277 5.200325 125 V 4.197960 10.844338 126 V 4.374735 14.221442 127 V 4.445760 10.054925 128 V 4.445779 10.054933 129 V 4.498803 10.368762 Total kinetic energy from orbitals= 6.321334007924D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 50742 in NPA, 67195 in NBO ( 268434181 available) GSVD: LWork= 7937 too small for GESVD, short by 8895 words or 8895 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.61467 0.00708 2 H 1 S Ryd( 2S) 0.00480 1.01030 3 H 1 px Ryd( 2p) 0.00139 2.80201 4 H 1 py Ryd( 2p) 0.00025 2.28515 5 H 1 pz Ryd( 2p) 0.00025 2.28512 6 N 2 S Cor( 1S) 1.99950 -14.25437 7 N 2 S Val( 2S) 1.29576 -0.62768 8 N 2 S Ryd( 3S) 0.00142 1.64543 9 N 2 S Ryd( 4S) 0.00004 4.06173 10 N 2 px Val( 2p) 1.61853 -0.31357 11 N 2 px Ryd( 3p) 0.00283 0.97381 12 N 2 py Val( 2p) 1.28392 -0.28379 13 N 2 py Ryd( 3p) 0.00139 0.89894 14 N 2 pz Val( 2p) 1.28393 -0.28379 15 N 2 pz Ryd( 3p) 0.00139 0.89897 16 N 2 dxy Ryd( 3d) 0.00066 2.02353 17 N 2 dxz Ryd( 3d) 0.00066 2.02333 18 N 2 dyz Ryd( 3d) 0.00077 2.26134 19 N 2 dx2y2 Ryd( 3d) 0.00072 2.35466 20 N 2 dz2 Ryd( 3d) 0.00075 2.29234 21 C 3 S Cor( 1S) 1.99948 -10.12646 22 C 3 S Val( 2S) 1.09824 -0.30393 23 C 3 S Ryd( 3S) 0.00113 1.20655 24 C 3 S Ryd( 4S) 0.00002 4.29598 25 C 3 px Val( 2p) 1.22201 -0.12824 26 C 3 px Ryd( 3p) 0.00331 0.61393 27 C 3 py Val( 2p) 1.19419 -0.13003 28 C 3 py Ryd( 3p) 0.00294 0.63654 29 C 3 pz Val( 2p) 0.95952 -0.10971 30 C 3 pz Ryd( 3p) 0.00254 0.56811 31 C 3 dxy Ryd( 3d) 0.00047 2.21012 32 C 3 dxz Ryd( 3d) 0.00058 2.14662 33 C 3 dyz Ryd( 3d) 0.00094 2.25524 34 C 3 dx2y2 Ryd( 3d) 0.00092 2.42363 35 C 3 dz2 Ryd( 3d) 0.00101 2.30483 36 H 4 S Val( 1S) 0.77044 0.03634 37 H 4 S Ryd( 2S) 0.00140 0.61506 38 H 4 px Ryd( 2p) 0.00038 2.96100 39 H 4 py Ryd( 2p) 0.00007 2.30577 40 H 4 pz Ryd( 2p) 0.00006 2.27091 41 H 5 S Val( 1S) 0.74268 0.06005 42 H 5 S Ryd( 2S) 0.00093 0.61977 43 H 5 px Ryd( 2p) 0.00012 2.39872 44 H 5 py Ryd( 2p) 0.00012 2.47552 45 H 5 pz Ryd( 2p) 0.00025 2.68172 46 H 6 S Val( 1S) 0.74267 0.06006 47 H 6 S Ryd( 2S) 0.00093 0.61979 48 H 6 px Ryd( 2p) 0.00012 2.39901 49 H 6 py Ryd( 2p) 0.00032 2.89072 50 H 6 pz Ryd( 2p) 0.00005 2.26626 51 C 7 S Cor( 1S) 1.99948 -10.12646 52 C 7 S Val( 2S) 1.09824 -0.30392 53 C 7 S Ryd( 3S) 0.00113 1.20652 54 C 7 S Ryd( 4S) 0.00002 4.29598 55 C 7 px Val( 2p) 1.22195 -0.12824 56 C 7 px Ryd( 3p) 0.00331 0.61388 57 C 7 py Val( 2p) 0.87825 -0.10268 58 C 7 py Ryd( 3p) 0.00240 0.54437 59 C 7 pz Val( 2p) 1.27553 -0.13707 60 C 7 pz Ryd( 3p) 0.00308 0.66028 61 C 7 dxy Ryd( 3d) 0.00062 2.12485 62 C 7 dxz Ryd( 3d) 0.00043 2.23173 63 C 7 dyz Ryd( 3d) 0.00074 2.29773 64 C 7 dx2y2 Ryd( 3d) 0.00125 2.37244 65 C 7 dz2 Ryd( 3d) 0.00088 2.31368 66 H 8 S Val( 1S) 0.77044 0.03633 67 H 8 S Ryd( 2S) 0.00140 0.61506 68 H 8 px Ryd( 2p) 0.00038 2.96101 69 H 8 py Ryd( 2p) 0.00006 2.25882 70 H 8 pz Ryd( 2p) 0.00007 2.31783 71 H 9 S Val( 1S) 0.74268 0.06005 72 H 9 S Ryd( 2S) 0.00093 0.61978 73 H 9 px Ryd( 2p) 0.00012 2.39885 74 H 9 py Ryd( 2p) 0.00011 2.37480 75 H 9 pz Ryd( 2p) 0.00026 2.78230 76 H 10 S Val( 1S) 0.74268 0.06005 77 H 10 S Ryd( 2S) 0.00093 0.61978 78 H 10 px Ryd( 2p) 0.00012 2.39871 79 H 10 py Ryd( 2p) 0.00014 2.42825 80 H 10 pz Ryd( 2p) 0.00023 2.72900 81 C 11 S Cor( 1S) 1.99948 -10.12646 82 C 11 S Val( 2S) 1.09825 -0.30392 83 C 11 S Ryd( 3S) 0.00113 1.20655 84 C 11 S Ryd( 4S) 0.00002 4.29598 85 C 11 px Val( 2p) 1.22203 -0.12824 86 C 11 px Ryd( 3p) 0.00331 0.61393 87 C 11 py Val( 2p) 1.15814 -0.12691 88 C 11 py Ryd( 3p) 0.00288 0.62602 89 C 11 pz Val( 2p) 0.99555 -0.11283 90 C 11 pz Ryd( 3p) 0.00260 0.57862 91 C 11 dxy Ryd( 3d) 0.00048 2.20052 92 C 11 dxz Ryd( 3d) 0.00056 2.15626 93 C 11 dyz Ryd( 3d) 0.00100 2.24344 94 C 11 dx2y2 Ryd( 3d) 0.00093 2.42186 95 C 11 dz2 Ryd( 3d) 0.00094 2.31837 96 H 12 S Val( 1S) 0.74267 0.06006 97 H 12 S Ryd( 2S) 0.00093 0.61979 98 H 12 px Ryd( 2p) 0.00012 2.39908 99 H 12 py Ryd( 2p) 0.00032 2.88526 100 H 12 pz Ryd( 2p) 0.00005 2.27165 101 H 13 S Val( 1S) 0.74268 0.06005 102 H 13 S Ryd( 2S) 0.00093 0.61978 103 H 13 px Ryd( 2p) 0.00012 2.39870 104 H 13 py Ryd( 2p) 0.00010 2.41669 105 H 13 pz Ryd( 2p) 0.00027 2.74057 106 H 14 S Val( 1S) 0.77044 0.03634 107 H 14 S Ryd( 2S) 0.00140 0.61506 108 H 14 px Ryd( 2p) 0.00038 2.96100 109 H 14 py Ryd( 2p) 0.00007 2.30045 110 H 14 pz Ryd( 2p) 0.00006 2.27625 111 Cl 15 S Cor( 1S) 2.00000 -100.48836 112 Cl 15 S Cor( 2S) 1.99995 -10.01200 113 Cl 15 S Val( 3S) 1.93194 -0.90297 114 Cl 15 S Ryd( 4S) 0.00031 0.77403 115 Cl 15 S Ryd( 5S) 0.00000 4.32893 116 Cl 15 px Cor( 2p) 1.99997 -7.09408 117 Cl 15 px Val( 3p) 1.71452 -0.20432 118 Cl 15 px Ryd( 4p) 0.00159 0.60853 119 Cl 15 py Cor( 2p) 2.00000 -7.09124 120 Cl 15 py Val( 3p) 1.99501 -0.22631 121 Cl 15 py Ryd( 4p) 0.00026 0.56052 122 Cl 15 pz Cor( 2p) 2.00000 -7.09124 123 Cl 15 pz Val( 3p) 1.99501 -0.22631 124 Cl 15 pz Ryd( 4p) 0.00026 0.56053 125 Cl 15 dxy Ryd( 3d) 0.00036 0.97642 126 Cl 15 dxz Ryd( 3d) 0.00036 0.97642 127 Cl 15 dyz Ryd( 3d) 0.00000 0.98307 128 Cl 15 dx2y2 Ryd( 3d) 0.00247 1.10723 129 Cl 15 dz2 Ryd( 3d) 0.00082 1.02446 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.37863 0.00000 0.61467 0.00670 0.62137 N 2 -0.49228 1.99950 5.48214 0.01064 7.49228 C 3 -0.48730 1.99948 4.47397 0.01385 6.48730 H 4 0.22765 0.00000 0.77044 0.00191 0.77235 H 5 0.25590 0.00000 0.74268 0.00142 0.74410 H 6 0.25591 0.00000 0.74267 0.00142 0.74409 C 7 -0.48729 1.99948 4.47396 0.01385 6.48729 H 8 0.22765 0.00000 0.77044 0.00191 0.77235 H 9 0.25590 0.00000 0.74268 0.00142 0.74410 H 10 0.25589 0.00000 0.74268 0.00142 0.74411 C 11 -0.48730 1.99948 4.47397 0.01385 6.48730 H 12 0.25591 0.00000 0.74267 0.00142 0.74409 H 13 0.25590 0.00000 0.74268 0.00142 0.74410 H 14 0.22765 0.00000 0.77044 0.00191 0.77235 Cl 15 -0.64282 9.99991 7.63649 0.00642 17.64282 ======================================================================= * Total * 0.00000 17.99785 33.92258 0.07957 52.00000 Natural Population -------------------------------------------------------- Core 17.99785 ( 99.9880% of 18) Valence 33.92258 ( 99.7723% of 34) Natural Minimal Basis 51.92043 ( 99.8470% of 52) Natural Rydberg Basis 0.07957 ( 0.1530% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.61) N 2 [core]2S( 1.30)2p( 4.19)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 4 1S( 0.77) H 5 1S( 0.74) H 6 1S( 0.74) C 7 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.74) H 10 1S( 0.74) C 11 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 12 1S( 0.74) H 13 1S( 0.74) H 14 1S( 0.77) Cl 15 [core]3S( 1.93)3p( 5.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.49128 0.50872 9 13 0 4 1 1 0.48 2(2) 1.90 51.56057 0.43943 9 13 0 4 1 1 0.37 3(3) 1.90 51.49128 0.50872 9 13 0 4 1 1 0.48 4(4) 1.90 51.56057 0.43943 9 13 0 4 1 1 0.37 5(1) 1.80 51.56057 0.43943 9 13 0 4 1 1 0.37 6(2) 1.80 51.49128 0.50872 9 13 0 4 1 1 0.48 7(3) 1.80 51.56057 0.43943 9 13 0 4 1 1 0.37 8(1) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 9(2) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 10(3) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 11(4) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 12(5) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 13(6) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 14(7) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 15(8) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 16(9) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 17(1) 1.60 51.22254 0.77746 9 12 0 5 0 1 0.48 18(2) 1.60 51.22254 0.77746 9 12 0 5 0 1 0.48 19(1) 1.50 51.22254 0.77746 9 12 0 5 0 1 0.48 20(2) 1.50 51.22254 0.77746 9 12 0 5 0 1 0.48 21(1) 1.90 51.56057 0.43943 9 13 0 4 1 1 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99784 ( 99.988% of 18) Valence Lewis 33.56273 ( 98.714% of 34) ================== ============================ Total Lewis 51.56057 ( 99.155% of 52) ----------------------------------------------------- Valence non-Lewis 0.38923 ( 0.749% of 52) Rydberg non-Lewis 0.05020 ( 0.097% of 52) ================== ============================ Total non-Lewis 0.43943 ( 0.845% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99383) BD ( 1) H 1 -Cl 15 ( 19.84%) 0.4454* H 1 s( 99.81%)p 0.00( 0.19%) 0.9978 -0.0491 -0.0436 0.0000 0.0000 ( 80.16%) 0.8953*Cl 15 s( 19.18%)p 4.20( 80.64%)d 0.01( 0.18%) 0.0000 0.0001 0.4379 -0.0095 0.0003 0.0001 0.8976 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0213 2. (1.98787) BD ( 1) N 2 - C 3 ( 63.44%) 0.7965* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) -0.0001 0.5037 -0.0091 -0.0001 0.2818 -0.0024 0.3707 0.0077 -0.7271 -0.0150 0.0062 -0.0122 -0.0097 -0.0016 0.0091 ( 36.56%) 0.6046* C 3 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) 0.0003 0.4767 -0.0257 0.0021 -0.2265 -0.0210 -0.3849 -0.0143 0.7548 0.0280 0.0071 -0.0139 -0.0246 -0.0046 0.0233 3. (1.98788) BD ( 1) N 2 - C 7 ( 63.44%) 0.7965* N 2 s( 25.39%)p 2.94( 74.58%)d 0.00( 0.04%) 0.0001 -0.5038 0.0091 0.0001 -0.2820 0.0024 0.8149 0.0168 -0.0426 -0.0009 0.0137 -0.0007 0.0013 0.0111 0.0074 ( 36.56%) 0.6046* C 7 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) -0.0003 -0.4767 0.0257 -0.0021 0.2267 0.0210 -0.8461 -0.0314 0.0442 0.0016 0.0156 -0.0008 0.0032 0.0287 0.0184 4. (1.98787) BD ( 1) N 2 - C 11 ( 63.44%) 0.7965* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) -0.0001 0.5037 -0.0091 -0.0001 0.2817 -0.0024 0.4444 0.0092 0.6845 0.0141 0.0074 0.0115 0.0110 -0.0027 0.0072 ( 36.56%) 0.6046* C 11 s( 22.79%)p 3.38( 77.07%)d 0.01( 0.14%) 0.0003 0.4767 -0.0257 0.0021 -0.2264 -0.0210 -0.4614 -0.0171 -0.7107 -0.0263 0.0085 0.0130 0.0278 -0.0073 0.0185 5. (1.99486) BD ( 1) C 3 - H 4 ( 61.70%) 0.7855* C 3 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 0.5062 0.0061 -0.0005 0.8601 -0.0054 0.0246 0.0094 -0.0476 -0.0185 0.0003 -0.0005 0.0003 0.0201 -0.0119 ( 38.30%) 0.6189* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 -0.0216 -0.0017 0.0034 6. (1.99072) BD ( 1) C 3 - H 5 ( 62.87%) 0.7929* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3220 0.0063 -0.4613 0.0189 -0.6515 -0.0038 0.0085 0.0114 0.0167 -0.0035 0.0057 ( 37.13%) 0.6093* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0096 0.0179 7. (1.99072) BD ( 1) C 3 - H 6 ( 62.87%) 0.7929* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3225 0.0063 0.7980 -0.0080 -0.0095 -0.0176 -0.0142 -0.0002 0.0021 -0.0135 -0.0116 ( 37.13%) 0.6093* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 -0.0201 0.0027 8. (1.99486) BD ( 1) C 7 - H 8 ( 61.70%) 0.7855* C 7 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 0.5062 0.0061 -0.0005 0.8602 -0.0054 -0.0533 -0.0208 0.0029 0.0011 -0.0005 0.0000 0.0000 0.0204 -0.0113 ( 38.30%) 0.6189* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 -0.0216 0.0038 -0.0002 9. (1.99072) BD ( 1) C 7 - H 9 ( 62.87%) 0.7929* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3223 0.0063 -0.3337 -0.0128 0.7250 -0.0145 0.0056 -0.0130 -0.0111 0.0013 0.0141 ( 37.13%) 0.6093* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0107 -0.0173 10. (1.99072) BD ( 1) C 7 - H 10 ( 62.87%) 0.7929* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3220 0.0063 -0.4073 -0.0112 -0.6865 0.0157 0.0069 0.0123 0.0135 0.0000 0.0118 ( 37.13%) 0.6093* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0125 0.0161 11. (1.99072) BD ( 1) C 11 - H 12 ( 62.87%) 0.7929* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3226 0.0063 0.7946 -0.0061 -0.0736 0.0183 -0.0141 0.0017 -0.0056 -0.0131 -0.0109 ( 37.13%) 0.6093* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 -0.0203 -0.0006 12. (1.99072) BD ( 1) C 11 - H 13 ( 62.87%) 0.7929* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3220 0.0063 -0.3910 0.0192 0.6959 0.0019 0.0072 -0.0122 -0.0156 -0.0018 0.0086 ( 37.13%) 0.6093* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0077 -0.0188 13. (1.99486) BD ( 1) C 11 - H 14 ( 61.70%) 0.7855* C 11 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 0.5062 0.0061 -0.0005 0.8601 -0.0054 0.0296 0.0113 0.0448 0.0174 0.0003 0.0005 -0.0004 0.0201 -0.0118 ( 38.30%) 0.6189* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 -0.0216 -0.0021 -0.0032 14. (1.99950) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99948) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99948) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99948) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99995) CR ( 2)Cl 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 3)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 4)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 5)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.68673) LP ( 1) N 2 s( 23.88%)p 3.19( 76.11%)d 0.00( 0.00%) 0.0000 0.4883 0.0199 0.0004 -0.8717 0.0346 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0035 24. (1.99845) LP ( 1)Cl 15 s( 80.81%)p 0.24( 19.18%)d 0.00( 0.01%) 0.0000 -0.0001 0.8990 0.0036 -0.0001 0.0000 -0.4379 0.0091 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0038 25. (1.99561) LP ( 2)Cl 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0112 0.0000 0.0132 0.0000 0.0000 0.0000 26. (1.99561) LP ( 3)Cl 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.9999 -0.0112 0.0000 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0000 0.0000 27. (0.00764) RY*( 1) H 1 s( 80.38%)p 0.24( 19.62%) 0.0633 0.8943 0.4430 0.0000 0.0000 28. (0.00069) RY*( 2) H 1 s( 19.81%)p 4.05( 80.19%) -0.0173 0.4448 -0.8955 0.0001 0.0000 29. (0.00025) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 1.0000 0.0000 30. (0.00025) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00119) RY*( 1) N 2 s( 15.93%)p 3.65( 58.20%)d 1.62( 25.87%) 0.0000 -0.0057 0.3991 0.0003 0.0403 0.7619 0.0000 0.0013 0.0000 0.0000 0.0001 0.0000 0.0000 0.4404 -0.2544 32. (0.00088) RY*( 2) N 2 s( 0.00%)p 1.00( 87.26%)d 0.15( 12.74%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0010 0.0134 -0.9338 -0.0003 0.0190 0.0417 -0.0009 0.0482 0.1763 0.3037 33. (0.00088) RY*( 3) N 2 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0190 -0.0134 0.9337 -0.0009 -0.0416 -0.3515 0.0241 0.0417 34. (0.00051) RY*( 4) N 2 s( 0.00%)p 1.00( 9.69%)d 9.32( 90.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0360 -0.0125 0.3089 -0.0456 -0.3904 0.8645 -0.0175 -0.0303 35. (0.00051) RY*( 5) N 2 s( 0.00%)p 1.00( 9.68%)d 9.34( 90.32%) 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0001 -0.0125 0.3087 0.0015 -0.0360 -0.3898 0.0455 0.0350 0.4321 0.7492 36. (0.00034) RY*( 6) N 2 s( 65.80%)p 0.00( 0.07%)d 0.52( 34.14%) 0.0000 0.0003 0.7874 -0.1947 0.0125 -0.0230 0.0000 -0.0003 0.0000 0.0000 0.0009 0.0000 0.0000 -0.5059 0.2922 37. (0.00028) RY*( 7) N 2 s( 0.00%)p 1.00( 3.11%)d31.12( 96.89%) 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0003 0.0242 -0.1748 -0.0005 0.0034 -0.9185 0.0185 -0.0482 -0.1750 -0.3033 38. (0.00028) RY*( 8) N 2 s( 0.00%)p 1.00( 3.12%)d31.02( 96.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 -0.0035 0.0242 -0.1750 -0.0184 -0.9182 -0.3506 0.0241 0.0417 39. (0.00023) RY*( 9) N 2 s( 32.32%)p 1.16( 37.50%)d 0.93( 30.18%) 0.0000 0.0131 0.4691 0.3209 -0.0017 -0.6124 0.0000 0.0001 0.0000 0.0000 0.0007 0.0001 0.0001 0.4760 -0.2743 40. (0.00000) RY*(10) N 2 s( 85.92%)p 0.05( 4.28%)d 0.11( 9.80%) 41. (0.00347) RY*( 1) C 3 s( 2.43%)p35.93( 87.24%)d 4.26( 10.34%) 0.0000 -0.0070 0.1556 0.0046 -0.0155 -0.8842 0.0032 0.1360 -0.0064 -0.2678 0.1183 -0.2318 0.0083 0.1602 -0.0996 42. (0.00295) RY*( 2) C 3 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0230 0.8341 0.0117 0.4251 -0.0177 -0.0092 0.2056 0.1417 0.2453 43. (0.00109) RY*( 3) C 3 s( 35.18%)p 1.83( 64.36%)d 0.01( 0.46%) 0.0000 0.0001 0.5931 -0.0065 -0.0171 0.3647 -0.0214 0.3238 0.0419 -0.6350 0.0193 -0.0378 -0.0355 0.0388 0.0074 44. (0.00032) RY*( 4) C 3 s( 49.37%)p 0.47( 23.34%)d 0.55( 27.29%) 0.0000 0.0052 0.6772 0.1873 0.0115 -0.1967 0.0049 -0.2003 -0.0095 0.3929 -0.1290 0.2528 -0.1789 -0.2629 0.3020 45. (0.00012) RY*( 5) C 3 s( 7.64%)p 2.59( 19.82%)d 9.49( 72.54%) 0.0000 0.0053 0.2758 0.0178 -0.0023 0.2073 0.0070 -0.1788 -0.0137 0.3508 0.3706 -0.7266 -0.0045 0.2139 -0.1199 46. (0.00002) RY*( 6) C 3 s( 3.96%)p 0.84( 3.33%)d23.44( 92.72%) 47. (0.00002) RY*( 7) C 3 s( 3.29%)p 1.61( 5.28%)d27.82( 91.44%) 48. (0.00002) RY*( 8) C 3 s( 10.60%)p 0.46( 4.87%)d 7.97( 84.53%) 49. (0.00001) RY*( 9) C 3 s( 0.39%)p 4.11( 1.62%)d99.99( 97.99%) 50. (0.00000) RY*(10) C 3 s( 87.08%)p 0.03( 2.81%)d 0.12( 10.11%) 51. (0.00141) RY*( 1) H 4 s( 99.62%)p 0.00( 0.38%) -0.0021 0.9981 0.0422 -0.0203 0.0399 52. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00005) RY*( 3) H 4 s( 0.29%)p99.99( 99.71%) 54. (0.00000) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 55. (0.00093) RY*( 1) H 5 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0296 -0.0203 -0.0132 56. (0.00007) RY*( 2) H 5 s( 0.02%)p99.99( 99.98%) 57. (0.00005) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 58. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 59. (0.00093) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 0.0226 0.0087 60. (0.00007) RY*( 2) H 6 s( 0.02%)p99.99( 99.98%) 61. (0.00005) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 62. (0.00000) RY*( 4) H 6 s( 0.11%)p99.99( 99.89%) 63. (0.00347) RY*( 1) C 7 s( 2.43%)p35.93( 87.24%)d 4.26( 10.34%) 0.0000 -0.0070 0.1556 0.0046 -0.0155 -0.8841 -0.0072 -0.3002 0.0004 0.0156 -0.2598 0.0136 0.0011 0.1686 -0.0853 64. (0.00295) RY*( 2) C 7 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0488 0.0258 0.9349 -0.0011 -0.0200 0.3481 -0.0182 -0.0316 65. (0.00109) RY*( 3) C 7 s( 35.18%)p 1.83( 64.36%)d 0.01( 0.46%) 0.0000 0.0001 0.5931 -0.0065 -0.0171 0.3649 0.0470 -0.7117 -0.0025 0.0372 -0.0423 0.0022 -0.0046 0.0040 -0.0528 66. (0.00032) RY*( 4) C 7 s( 49.37%)p 0.47( 23.34%)d 0.55( 27.29%) 0.0000 0.0052 0.6772 0.1874 0.0115 -0.1968 -0.0107 0.4404 0.0006 -0.0230 0.2833 -0.0148 -0.0230 -0.4380 -0.0012 67. (0.00012) RY*( 5) C 7 s( 7.65%)p 2.59( 19.82%)d 9.48( 72.53%) 0.0000 0.0053 0.2759 0.0178 -0.0023 0.2072 -0.0153 0.3932 0.0008 -0.0205 -0.8143 0.0426 -0.0006 0.2101 -0.1274 68. (0.00002) RY*( 6) C 7 s( 0.06%)p99.99( 12.18%)d99.99( 87.76%) 69. (0.00002) RY*( 7) C 7 s( 17.30%)p 0.15( 2.55%)d 4.63( 80.15%) 70. (0.00002) RY*( 8) C 7 s( 0.72%)p 0.38( 0.27%)d99.99( 99.01%) 71. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 72. (0.00000) RY*(10) C 7 s( 87.24%)p 0.03( 2.82%)d 0.11( 9.94%) 73. (0.00141) RY*( 1) H 8 s( 99.62%)p 0.00( 0.38%) -0.0021 0.9981 0.0422 0.0447 -0.0023 74. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00005) RY*( 3) H 8 s( 0.29%)p99.99( 99.71%) 76. (0.00000) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 77. (0.00093) RY*( 1) H 9 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 -0.0012 0.0242 78. (0.00007) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 79. (0.00005) RY*( 3) H 9 s( 0.06%)p99.99( 99.94%) 80. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 81. (0.00093) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0296 -0.0037 -0.0239 82. (0.00007) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00005) RY*( 3) H 10 s( 0.06%)p99.99( 99.94%) 84. (0.00000) RY*( 4) H 10 s( 0.11%)p99.99( 99.89%) 85. (0.00347) RY*( 1) C 11 s( 2.43%)p35.94( 87.24%)d 4.26( 10.33%) 0.0000 -0.0070 0.1556 0.0046 -0.0155 -0.8843 0.0039 0.1632 0.0060 0.2520 0.1418 0.2182 -0.0094 0.1611 -0.0980 86. (0.00295) RY*( 2) C 11 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0216 0.7852 -0.0141 -0.5097 -0.0166 0.0109 -0.1425 0.1599 0.2769 87. (0.00109) RY*( 3) C 11 s( 35.18%)p 1.83( 64.36%)d 0.01( 0.46%) 0.0000 0.0001 0.5931 -0.0065 -0.0171 0.3646 -0.0256 0.3882 -0.0395 0.5979 0.0232 0.0356 0.0401 0.0349 0.0005 88. (0.00032) RY*( 4) C 11 s( 49.37%)p 0.47( 23.34%)d 0.55( 27.29%) 0.0000 0.0052 0.6772 0.1873 0.0115 -0.1966 0.0058 -0.2402 0.0090 -0.3699 -0.1547 -0.2381 0.2020 -0.2828 0.2674 89. (0.00012) RY*( 5) C 11 s( 7.64%)p 2.59( 19.82%)d 9.49( 72.54%) 0.0000 0.0053 0.2758 0.0178 -0.0023 0.2073 0.0084 -0.2143 0.0129 -0.3302 0.4443 0.6841 0.0051 0.2133 -0.1207 90. (0.00002) RY*( 6) C 11 s( 5.26%)p 0.71( 3.73%)d17.30( 91.01%) 91. (0.00001) RY*( 7) C 11 s( 3.64%)p 1.05( 3.81%)d25.44( 92.56%) 92. (0.00002) RY*( 8) C 11 s( 8.77%)p 0.65( 5.71%)d 9.75( 85.52%) 93. (0.00001) RY*( 9) C 11 s( 0.40%)p 4.59( 1.83%)d99.99( 97.77%) 94. (0.00000) RY*(10) C 11 s( 87.25%)p 0.03( 2.82%)d 0.11( 9.93%) 95. (0.00093) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 0.0215 -0.0110 96. (0.00007) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 97. (0.00005) RY*( 3) H 12 s( 0.06%)p99.99( 99.94%) 98. (0.00000) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 99. (0.00093) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 -0.0188 0.0152 100. (0.00007) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 101. (0.00005) RY*( 3) H 13 s( 0.06%)p99.99( 99.94%) 102. (0.00000) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 103. (0.00141) RY*( 1) H 14 s( 99.62%)p 0.00( 0.38%) -0.0021 0.9981 0.0422 -0.0244 -0.0376 104. (0.00006) RY*( 2) H 14 s( 0.08%)p99.99( 99.92%) 105. (0.00006) RY*( 3) H 14 s( 0.21%)p99.99( 99.79%) 106. (0.00000) RY*( 4) H 14 s( 0.13%)p99.99( 99.87%) 107. (0.00112) RY*( 1)Cl 15 s( 8.09%)p 4.64( 37.52%)d 6.72( 54.38%) 0.0000 0.0000 0.0113 0.2842 0.0065 0.0000 0.0509 0.6104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6387 0.3687 108. (0.00010) RY*( 2)Cl 15 s( 67.44%)p 0.09( 5.88%)d 0.40( 26.68%) 109. (0.00000) RY*( 3)Cl 15 s( 24.51%)p 2.32( 56.76%)d 0.76( 18.72%) 110. (0.00001) RY*( 4)Cl 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 111. (0.00001) RY*( 5)Cl 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 112. (0.00001) RY*( 6)Cl 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 113. (0.00001) RY*( 7)Cl 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 114. (0.00000) RY*( 8)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 115. (0.00000) RY*( 9)Cl 15 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.02%) 116. (0.00000) RY*(10)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 117. (0.27068) BD*( 1) H 1 -Cl 15 ( 80.16%) 0.8953* H 1 s( 99.81%)p 0.00( 0.19%) 0.9978 -0.0491 -0.0436 0.0000 0.0000 ( 19.84%) -0.4454*Cl 15 s( 19.18%)p 4.20( 80.64%)d 0.01( 0.18%) 0.0000 0.0001 0.4379 -0.0095 0.0003 0.0001 0.8976 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0213 118. (0.01593) BD*( 1) N 2 - C 3 ( 36.56%) 0.6046* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) 0.0001 -0.5037 0.0091 0.0001 -0.2818 0.0024 -0.3707 -0.0077 0.7271 0.0150 -0.0062 0.0122 0.0097 0.0016 -0.0091 ( 63.44%) -0.7965* C 3 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) -0.0003 -0.4767 0.0257 -0.0021 0.2265 0.0210 0.3849 0.0143 -0.7548 -0.0280 -0.0071 0.0139 0.0246 0.0046 -0.0233 119. (0.01593) BD*( 1) N 2 - C 7 ( 36.56%) 0.6046* N 2 s( 25.39%)p 2.94( 74.58%)d 0.00( 0.04%) -0.0001 0.5038 -0.0091 -0.0001 0.2820 -0.0024 -0.8149 -0.0168 0.0426 0.0009 -0.0137 0.0007 -0.0013 -0.0111 -0.0074 ( 63.44%) -0.7965* C 7 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) 0.0003 0.4767 -0.0257 0.0021 -0.2267 -0.0210 0.8461 0.0314 -0.0442 -0.0016 -0.0156 0.0008 -0.0032 -0.0287 -0.0184 120. (0.01593) BD*( 1) N 2 - C 11 ( 36.56%) 0.6046* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) 0.0001 -0.5037 0.0091 0.0001 -0.2817 0.0024 -0.4444 -0.0092 -0.6845 -0.0141 -0.0074 -0.0115 -0.0110 0.0027 -0.0072 ( 63.44%) -0.7965* C 11 s( 22.79%)p 3.38( 77.07%)d 0.01( 0.14%) -0.0003 -0.4767 0.0257 -0.0021 0.2264 0.0210 0.4614 0.0171 0.7107 0.0263 -0.0085 -0.0130 -0.0278 0.0073 -0.0185 121. (0.01091) BD*( 1) C 3 - H 4 ( 38.30%) 0.6189* C 3 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 -0.5062 -0.0061 0.0005 -0.8601 0.0054 -0.0246 -0.0094 0.0476 0.0185 -0.0003 0.0005 -0.0003 -0.0201 0.0119 ( 61.70%) -0.7855* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 0.0216 0.0017 -0.0034 122. (0.00633) BD*( 1) C 3 - H 5 ( 37.13%) 0.6093* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3220 -0.0063 0.4613 -0.0189 0.6515 0.0038 -0.0085 -0.0114 -0.0167 0.0035 -0.0057 ( 62.87%) -0.7929* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0096 -0.0179 123. (0.00633) BD*( 1) C 3 - H 6 ( 37.13%) 0.6093* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3225 -0.0063 -0.7980 0.0080 0.0095 0.0176 0.0142 0.0002 -0.0021 0.0135 0.0116 ( 62.87%) -0.7929* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 0.0201 -0.0027 124. (0.01091) BD*( 1) C 7 - H 8 ( 38.30%) 0.6189* C 7 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 -0.5062 -0.0061 0.0005 -0.8602 0.0054 0.0533 0.0208 -0.0029 -0.0011 0.0005 0.0000 0.0000 -0.0204 0.0113 ( 61.70%) -0.7855* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 0.0216 -0.0038 0.0002 125. (0.00634) BD*( 1) C 7 - H 9 ( 37.13%) 0.6093* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3223 -0.0063 0.3337 0.0128 -0.7250 0.0145 -0.0056 0.0130 0.0111 -0.0013 -0.0141 ( 62.87%) -0.7929* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0107 0.0173 126. (0.00633) BD*( 1) C 7 - H 10 ( 37.13%) 0.6093* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3220 -0.0063 0.4073 0.0112 0.6865 -0.0157 -0.0069 -0.0123 -0.0135 0.0000 -0.0118 ( 62.87%) -0.7929* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0125 -0.0161 127. (0.00634) BD*( 1) C 11 - H 12 ( 37.13%) 0.6093* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3226 -0.0063 -0.7946 0.0061 0.0736 -0.0183 0.0141 -0.0017 0.0056 0.0131 0.0109 ( 62.87%) -0.7929* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 0.0203 0.0006 128. (0.00633) BD*( 1) C 11 - H 13 ( 37.13%) 0.6093* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3220 -0.0063 0.3910 -0.0192 -0.6959 -0.0019 -0.0072 0.0122 0.0156 0.0018 -0.0086 ( 62.87%) -0.7929* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0077 0.0188 129. (0.01091) BD*( 1) C 11 - H 14 ( 38.30%) 0.6189* C 11 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 -0.5062 -0.0061 0.0005 -0.8601 0.0054 -0.0296 -0.0113 -0.0448 -0.0174 -0.0003 -0.0005 0.0004 -0.0201 0.0118 ( 61.70%) -0.7855* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 0.0216 0.0021 0.0032 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 2 - C 3 148.8 57.4 147.6 53.6 2.3 -- -- -- 3. BD ( 1) N 2 - C 7 87.1 286.2 87.2 288.6 2.3 -- -- -- 4. BD ( 1) N 2 - C 11 36.3 61.9 37.3 58.4 2.3 -- -- -- 23. LP ( 1) N 2 -- -- 90.0 180.0 -- -- -- -- 25. LP ( 2)Cl 15 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3)Cl 15 -- -- 90.0 270.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Cl 15 /117. BD*( 1) H 1 -Cl 15 3.09 0.64 0.042 24. LP ( 1)Cl 15 / 27. RY*( 1) H 1 0.59 2.25 0.033 117. BD*( 1) H 1 -Cl 15 / 28. RY*( 2) H 1 1.71 2.20 0.149 117. BD*( 1) H 1 -Cl 15 /107. RY*( 1)Cl 15 6.77 0.54 0.146 from unit 1 to unit 2 1. BD ( 1) H 1 -Cl 15 / 36. RY*( 6) N 2 0.14 2.44 0.016 1. BD ( 1) H 1 -Cl 15 / 39. RY*( 9) N 2 0.17 2.27 0.017 1. BD ( 1) H 1 -Cl 15 / 43. RY*( 3) C 3 0.08 1.26 0.009 1. BD ( 1) H 1 -Cl 15 / 65. RY*( 3) C 7 0.08 1.26 0.009 1. BD ( 1) H 1 -Cl 15 / 87. RY*( 3) C 11 0.08 1.26 0.009 1. BD ( 1) H 1 -Cl 15 /118. BD*( 1) N 2 - C 3 0.40 0.75 0.016 1. BD ( 1) H 1 -Cl 15 /119. BD*( 1) N 2 - C 7 0.40 0.75 0.016 1. BD ( 1) H 1 -Cl 15 /120. BD*( 1) N 2 - C 11 0.40 0.75 0.016 1. BD ( 1) H 1 -Cl 15 /122. BD*( 1) C 3 - H 5 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /123. BD*( 1) C 3 - H 6 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /125. BD*( 1) C 7 - H 9 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /126. BD*( 1) C 7 - H 10 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /127. BD*( 1) C 11 - H 12 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /128. BD*( 1) C 11 - H 13 0.07 0.91 0.007 25. LP ( 2)Cl 15 / 33. RY*( 3) N 2 0.10 1.37 0.010 25. LP ( 2)Cl 15 / 41. RY*( 1) C 3 0.06 1.07 0.007 25. LP ( 2)Cl 15 / 85. RY*( 1) C 11 0.05 1.07 0.007 25. LP ( 2)Cl 15 /121. BD*( 1) C 3 - H 4 0.11 0.64 0.007 25. LP ( 2)Cl 15 /129. BD*( 1) C 11 - H 14 0.10 0.64 0.007 26. LP ( 3)Cl 15 / 32. RY*( 2) N 2 0.10 1.37 0.010 26. LP ( 3)Cl 15 / 63. RY*( 1) C 7 0.08 1.07 0.008 26. LP ( 3)Cl 15 /124. BD*( 1) C 7 - H 8 0.14 0.64 0.008 117. BD*( 1) H 1 -Cl 15 / 31. RY*( 1) N 2 0.09 1.36 0.027 117. BD*( 1) H 1 -Cl 15 / 36. RY*( 6) N 2 0.34 1.81 0.060 117. BD*( 1) H 1 -Cl 15 / 39. RY*( 9) N 2 0.50 1.63 0.069 117. BD*( 1) H 1 -Cl 15 /118. BD*( 1) N 2 - C 3 0.48 0.12 0.018 117. BD*( 1) H 1 -Cl 15 /119. BD*( 1) N 2 - C 7 0.48 0.12 0.018 117. BD*( 1) H 1 -Cl 15 /120. BD*( 1) N 2 - C 11 0.48 0.12 0.018 117. BD*( 1) H 1 -Cl 15 /121. BD*( 1) C 3 - H 4 0.11 0.25 0.012 117. BD*( 1) H 1 -Cl 15 /122. BD*( 1) C 3 - H 5 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /123. BD*( 1) C 3 - H 6 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /124. BD*( 1) C 7 - H 8 0.11 0.25 0.012 117. BD*( 1) H 1 -Cl 15 /125. BD*( 1) C 7 - H 9 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /126. BD*( 1) C 7 - H 10 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /127. BD*( 1) C 11 - H 12 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /128. BD*( 1) C 11 - H 13 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /129. BD*( 1) C 11 - H 14 0.11 0.25 0.012 from unit 2 to unit 1 2. BD ( 1) N 2 - C 3 / 30. RY*( 4) H 1 0.07 3.03 0.013 2. BD ( 1) N 2 - C 3 /117. BD*( 1) H 1 -Cl 15 5.69 0.90 0.068 3. BD ( 1) N 2 - C 7 / 29. RY*( 3) H 1 0.09 3.03 0.014 3. BD ( 1) N 2 - C 7 /117. BD*( 1) H 1 -Cl 15 5.69 0.90 0.068 4. BD ( 1) N 2 - C 11 / 30. RY*( 4) H 1 0.06 3.03 0.012 4. BD ( 1) N 2 - C 11 /117. BD*( 1) H 1 -Cl 15 5.69 0.90 0.068 5. BD ( 1) C 3 - H 4 /117. BD*( 1) H 1 -Cl 15 0.30 0.71 0.014 6. BD ( 1) C 3 - H 5 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 7. BD ( 1) C 3 - H 6 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 8. BD ( 1) C 7 - H 8 /117. BD*( 1) H 1 -Cl 15 0.30 0.71 0.014 9. BD ( 1) C 7 - H 9 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 10. BD ( 1) C 7 - H 10 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 11. BD ( 1) C 11 - H 12 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 12. BD ( 1) C 11 - H 13 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 13. BD ( 1) C 11 - H 14 /117. BD*( 1) H 1 -Cl 15 0.30 0.71 0.014 14. CR ( 1) N 2 / 27. RY*( 1) H 1 0.30 15.72 0.061 14. CR ( 1) N 2 / 28. RY*( 2) H 1 0.16 16.61 0.045 14. CR ( 1) N 2 /117. BD*( 1) H 1 -Cl 15 7.06 14.41 0.306 15. CR ( 1) C 3 /117. BD*( 1) H 1 -Cl 15 0.13 10.28 0.036 16. CR ( 1) C 7 /117. BD*( 1) H 1 -Cl 15 0.13 10.28 0.036 17. CR ( 1) C 11 /117. BD*( 1) H 1 -Cl 15 0.13 10.28 0.036 23. LP ( 1) N 2 / 27. RY*( 1) H 1 11.74 1.87 0.144 23. LP ( 1) N 2 / 28. RY*( 2) H 1 0.31 2.76 0.028 23. LP ( 1) N 2 /107. RY*( 1)Cl 15 0.76 1.10 0.028 23. LP ( 1) N 2 /108. RY*( 2)Cl 15 0.20 1.59 0.017 23. LP ( 1) N 2 /117. BD*( 1) H 1 -Cl 15 163.03 0.56 0.274 within unit 2 2. BD ( 1) N 2 - C 3 / 64. RY*( 2) C 7 0.96 1.61 0.035 2. BD ( 1) N 2 - C 3 / 86. RY*( 2) C 11 0.96 1.61 0.035 2. BD ( 1) N 2 - C 3 /119. BD*( 1) N 2 - C 7 0.56 1.02 0.021 2. BD ( 1) N 2 - C 3 /120. BD*( 1) N 2 - C 11 0.56 1.02 0.021 2. BD ( 1) N 2 - C 3 /125. BD*( 1) C 7 - H 9 1.21 1.17 0.034 2. BD ( 1) N 2 - C 3 /128. BD*( 1) C 11 - H 13 1.21 1.17 0.034 3. BD ( 1) N 2 - C 7 / 42. RY*( 2) C 3 0.96 1.61 0.035 3. BD ( 1) N 2 - C 7 / 86. RY*( 2) C 11 0.96 1.61 0.035 3. BD ( 1) N 2 - C 7 /118. BD*( 1) N 2 - C 3 0.56 1.02 0.021 3. BD ( 1) N 2 - C 7 /120. BD*( 1) N 2 - C 11 0.56 1.02 0.021 3. BD ( 1) N 2 - C 7 /123. BD*( 1) C 3 - H 6 1.21 1.17 0.034 3. BD ( 1) N 2 - C 7 /127. BD*( 1) C 11 - H 12 1.21 1.17 0.034 4. BD ( 1) N 2 - C 11 / 42. RY*( 2) C 3 0.96 1.61 0.035 4. BD ( 1) N 2 - C 11 / 64. RY*( 2) C 7 0.96 1.61 0.035 4. BD ( 1) N 2 - C 11 /118. BD*( 1) N 2 - C 3 0.56 1.02 0.021 4. BD ( 1) N 2 - C 11 /119. BD*( 1) N 2 - C 7 0.56 1.02 0.021 4. BD ( 1) N 2 - C 11 /122. BD*( 1) C 3 - H 5 1.21 1.17 0.034 4. BD ( 1) N 2 - C 11 /126. BD*( 1) C 7 - H 10 1.21 1.17 0.034 6. BD ( 1) C 3 - H 5 /120. BD*( 1) N 2 - C 11 3.33 0.82 0.047 7. BD ( 1) C 3 - H 6 /119. BD*( 1) N 2 - C 7 3.33 0.82 0.047 9. BD ( 1) C 7 - H 9 /118. BD*( 1) N 2 - C 3 3.33 0.82 0.047 10. BD ( 1) C 7 - H 10 /120. BD*( 1) N 2 - C 11 3.33 0.82 0.047 11. BD ( 1) C 11 - H 12 /119. BD*( 1) N 2 - C 7 3.33 0.82 0.047 12. BD ( 1) C 11 - H 13 /118. BD*( 1) N 2 - C 3 3.33 0.82 0.047 14. CR ( 1) N 2 / 43. RY*( 3) C 3 1.21 15.03 0.120 14. CR ( 1) N 2 / 65. RY*( 3) C 7 1.21 15.03 0.120 14. CR ( 1) N 2 / 87. RY*( 3) C 11 1.21 15.03 0.120 15. CR ( 1) C 3 / 33. RY*( 3) N 2 0.52 11.27 0.068 16. CR ( 1) C 7 / 32. RY*( 2) N 2 0.67 11.27 0.077 23. LP ( 1) N 2 / 36. RY*( 6) N 2 0.54 2.37 0.035 23. LP ( 1) N 2 / 41. RY*( 1) C 3 1.07 1.25 0.036 23. LP ( 1) N 2 / 63. RY*( 1) C 7 1.07 1.25 0.036 23. LP ( 1) N 2 / 85. RY*( 1) C 11 1.07 1.25 0.036 23. LP ( 1) N 2 /118. BD*( 1) N 2 - C 3 0.52 0.68 0.018 23. LP ( 1) N 2 /119. BD*( 1) N 2 - C 7 0.52 0.68 0.018 23. LP ( 1) N 2 /120. BD*( 1) N 2 - C 11 0.52 0.68 0.018 23. LP ( 1) N 2 /121. BD*( 1) C 3 - H 4 3.03 0.82 0.048 23. LP ( 1) N 2 /122. BD*( 1) C 3 - H 5 0.64 0.84 0.022 23. LP ( 1) N 2 /123. BD*( 1) C 3 - H 6 0.64 0.84 0.022 23. LP ( 1) N 2 /124. BD*( 1) C 7 - H 8 3.03 0.82 0.048 23. LP ( 1) N 2 /125. BD*( 1) C 7 - H 9 0.64 0.84 0.022 23. LP ( 1) N 2 /126. BD*( 1) C 7 - H 10 0.64 0.84 0.022 23. LP ( 1) N 2 /127. BD*( 1) C 11 - H 12 0.64 0.84 0.022 23. LP ( 1) N 2 /128. BD*( 1) C 11 - H 13 0.64 0.84 0.022 23. LP ( 1) N 2 /129. BD*( 1) C 11 - H 14 3.03 0.82 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1) H 1 -Cl 15 1.99383 -0.47673 117(g),119(r),118(r),120(r) 39(r),36(r),43(r),65(r) 87(r),123(r),127(r),122(r) 125(r),126(r),128(r) 18. CR ( 1)Cl 15 2.00000 -100.48836 19. CR ( 2)Cl 15 1.99995 -10.01208 20. CR ( 3)Cl 15 1.99997 -7.09405 21. CR ( 4)Cl 15 2.00000 -7.09123 22. CR ( 5)Cl 15 2.00000 -7.09123 24. LP ( 1)Cl 15 1.99845 -0.78650 27(v) 25. LP ( 2)Cl 15 1.99561 -0.22651 121(r),33(r),129(r),41(r) 85(r) 26. LP ( 3)Cl 15 1.99561 -0.22651 124(r),32(r),63(r) 27. RY*( 1) H 1 0.00764 1.46356 28. RY*( 2) H 1 0.00069 2.35726 29. RY*( 3) H 1 0.00025 2.28515 30. RY*( 4) H 1 0.00025 2.28512 107. RY*( 1)Cl 15 0.00112 0.69614 108. RY*( 2)Cl 15 0.00010 1.17980 109. RY*( 3)Cl 15 0.00000 0.64737 110. RY*( 4)Cl 15 0.00001 0.56056 111. RY*( 5)Cl 15 0.00001 0.56056 112. RY*( 6)Cl 15 0.00001 0.97671 113. RY*( 7)Cl 15 0.00001 0.97671 114. RY*( 8)Cl 15 0.00000 0.98293 115. RY*( 9)Cl 15 0.00000 4.33291 116. RY*( 10)Cl 15 0.00000 0.98293 117. BD*( 1) H 1 -Cl 15 0.27068 0.15847 107(g),28(g),39(r),119(r) 118(r),120(r),36(r),123(r) 127(r),125(r),122(r),126(r) 128(r),121(r),129(r),124(r) 31(r) ------------------------------- Total Lewis 17.98341 ( 98.4627%) Valence non-Lewis 0.27068 ( 1.4820%) Rydberg non-Lewis 0.01009 ( 0.0553%) ------------------------------- Total unit 1 18.26418 (100.0000%) Charge unit 1 -0.26418 Molecular unit 2 (C3H9N) 2. BD ( 1) N 2 - C 3 1.98787 -0.74148 117(r),125(v),128(v),64(v) 86(v),119(g),120(g),30(r) 3. BD ( 1) N 2 - C 7 1.98788 -0.74151 117(r),123(v),127(v),42(v) 86(v),118(g),120(g),29(r) 4. BD ( 1) N 2 - C 11 1.98787 -0.74148 117(r),122(v),126(v),64(v) 42(v),118(g),119(g),30(r) 5. BD ( 1) C 3 - H 4 1.99486 -0.55170 117(r) 6. BD ( 1) C 3 - H 5 1.99072 -0.54645 120(v),117(r) 7. BD ( 1) C 3 - H 6 1.99072 -0.54644 119(v),117(r) 8. BD ( 1) C 7 - H 8 1.99486 -0.55170 117(r) 9. BD ( 1) C 7 - H 9 1.99072 -0.54645 118(v),117(r) 10. BD ( 1) C 7 - H 10 1.99072 -0.54645 120(v),117(r) 11. BD ( 1) C 11 - H 12 1.99072 -0.54644 119(v),117(r) 12. BD ( 1) C 11 - H 13 1.99072 -0.54645 118(v),117(r) 13. BD ( 1) C 11 - H 14 1.99486 -0.55170 117(r) 14. CR ( 1) N 2 1.99950 -14.25469 117(r),65(v),43(v),87(v) 27(r),28(r) 15. CR ( 1) C 3 1.99948 -10.12634 33(v),117(r) 16. CR ( 1) C 7 1.99948 -10.12634 32(v),117(r) 17. CR ( 1) C 11 1.99948 -10.12633 117(r) 23. LP ( 1) N 2 1.68673 -0.40636 117(r),27(r),124(v),121(v) 129(v),63(v),41(v),85(v) 107(r),127(v),123(v),125(v) 126(v),122(v),128(v),36(g) 118(g),120(g),119(g),28(r) 108(r) 31. RY*( 1) N 2 0.00119 1.51436 32. RY*( 2) N 2 0.00088 1.14449 33. RY*( 3) N 2 0.00088 1.14485 34. RY*( 4) N 2 0.00051 1.93211 35. RY*( 5) N 2 0.00051 1.93230 36. RY*( 6) N 2 0.00034 1.96477 37. RY*( 7) N 2 0.00028 2.10171 38. RY*( 8) N 2 0.00028 2.10156 39. RY*( 9) N 2 0.00023 1.79294 40. RY*( 10) N 2 0.00000 3.79343 41. RY*( 1) C 3 0.00347 0.84058 42. RY*( 2) C 3 0.00295 0.86446 43. RY*( 3) C 3 0.00109 0.77859 44. RY*( 4) C 3 0.00032 1.47743 45. RY*( 5) C 3 0.00012 1.80408 46. RY*( 6) C 3 0.00002 2.24404 47. RY*( 7) C 3 0.00002 2.19195 48. RY*( 8) C 3 0.00002 2.26951 49. RY*( 9) C 3 0.00001 2.34335 50. RY*( 10) C 3 0.00000 3.81697 51. RY*( 1) H 4 0.00141 0.61315 52. RY*( 2) H 4 0.00007 2.31798 53. RY*( 3) H 4 0.00005 2.27319 54. RY*( 4) H 4 0.00000 2.94243 55. RY*( 1) H 5 0.00093 0.61534 56. RY*( 2) H 5 0.00007 2.31405 57. RY*( 3) H 5 0.00005 2.31910 58. RY*( 4) H 5 0.00000 2.92187 59. RY*( 1) H 6 0.00093 0.61535 60. RY*( 2) H 6 0.00007 2.31406 61. RY*( 3) H 6 0.00005 2.31913 62. RY*( 4) H 6 0.00000 2.92185 63. RY*( 1) C 7 0.00347 0.84056 64. RY*( 2) C 7 0.00295 0.86446 65. RY*( 3) C 7 0.00109 0.77852 66. RY*( 4) C 7 0.00032 1.47744 67. RY*( 5) C 7 0.00012 1.80412 68. RY*( 6) C 7 0.00002 2.08956 69. RY*( 7) C 7 0.00002 2.48522 70. RY*( 8) C 7 0.00002 2.23869 71. RY*( 9) C 7 0.00001 2.23465 72. RY*( 10) C 7 0.00000 3.81765 73. RY*( 1) H 8 0.00141 0.61315 74. RY*( 2) H 8 0.00007 2.31799 75. RY*( 3) H 8 0.00005 2.27318 76. RY*( 4) H 8 0.00000 2.94242 77. RY*( 1) H 9 0.00093 0.61535 78. RY*( 2) H 9 0.00007 2.31405 79. RY*( 3) H 9 0.00005 2.31912 80. RY*( 4) H 9 0.00000 2.92185 81. RY*( 1) H 10 0.00093 0.61534 82. RY*( 2) H 10 0.00007 2.31405 83. RY*( 3) H 10 0.00005 2.31909 84. RY*( 4) H 10 0.00000 2.92188 85. RY*( 1) C 11 0.00347 0.84055 86. RY*( 2) C 11 0.00295 0.86446 87. RY*( 3) C 11 0.00109 0.77860 88. RY*( 4) C 11 0.00032 1.47742 89. RY*( 5) C 11 0.00012 1.80411 90. RY*( 6) C 11 0.00002 2.26195 91. RY*( 7) C 11 0.00001 2.21413 92. RY*( 8) C 11 0.00002 2.21755 93. RY*( 9) C 11 0.00001 2.35432 94. RY*( 10) C 11 0.00000 3.81788 95. RY*( 1) H 12 0.00093 0.61536 96. RY*( 2) H 12 0.00007 2.31407 97. RY*( 3) H 12 0.00005 2.31915 98. RY*( 4) H 12 0.00000 2.92183 99. RY*( 1) H 13 0.00093 0.61535 100. RY*( 2) H 13 0.00007 2.31405 101. RY*( 3) H 13 0.00005 2.31910 102. RY*( 4) H 13 0.00000 2.92187 103. RY*( 1) H 14 0.00141 0.61315 104. RY*( 2) H 14 0.00006 2.30521 105. RY*( 3) H 14 0.00006 2.28596 106. RY*( 4) H 14 0.00000 2.94244 118. BD*( 1) N 2 - C 3 0.01593 0.27798 119. BD*( 1) N 2 - C 7 0.01593 0.27801 120. BD*( 1) N 2 - C 11 0.01593 0.27798 121. BD*( 1) C 3 - H 4 0.01091 0.41137 122. BD*( 1) C 3 - H 5 0.00633 0.43247 123. BD*( 1) C 3 - H 6 0.00633 0.43247 124. BD*( 1) C 7 - H 8 0.01091 0.41136 125. BD*( 1) C 7 - H 9 0.00634 0.43246 126. BD*( 1) C 7 - H 10 0.00633 0.43247 127. BD*( 1) C 11 - H 12 0.00634 0.43247 128. BD*( 1) C 11 - H 13 0.00633 0.43247 129. BD*( 1) C 11 - H 14 0.01091 0.41137 ------------------------------- Total Lewis 33.57716 ( 99.5297%) Valence non-Lewis 0.11855 ( 0.3514%) Rydberg non-Lewis 0.04011 ( 0.1189%) ------------------------------- Total unit 2 33.73581 (100.0000%) Charge unit 2 0.26419 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-04-S|FOpt|RB3LYP|6-31G(d,p)|C3H10Cl1N1|MILMINDANI|13-M ay-2026|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ult rafine pop=(full,nbo)||Title Card Required||0,1|H,0.5061341035,0.08267 24106,-0.3324686658|N,0.5061566904,0.0825719985,0.8839525422|C,1.92566 46844,0.0818569904,1.296259039|H,2.0165296785,0.0820231981,2.387858363 4|H,2.410062311,-0.8043536722,0.8832100419|H,2.4109802999,0.9674114307 ,0.8828812273|C,-0.2041882073,-1.1463052811,1.296511586|H,-0.249626082 7,-1.2247994434,2.3881313772|H,-1.2138238809,-1.1228147928,0.883344355 |H,0.3201726814,-2.0094728763,0.8834760089|C,-0.2028541968,1.312286798 1,1.2963872872|H,0.3221714808,2.1748154059,0.8828479357|H,-1.212661224 6,1.2896835842,0.8835954803|H,-0.2478029699,1.3911209049,2.3879929665| Cl,0.5060583523,0.0829752243,-1.9539793047||Version=EM64W-G16RevC.01|S tate=1-A|HF=-635.3111267|RMSD=8.021e-009|RMSF=9.590e-006|Dipole=0.0001 532,-0.0003806,3.2283345|Quadrupole=3.395411,3.3953187,-6.7907296,-0.0 000844,-0.0006011,0.0006714|PG=C01 [X(C3H10Cl1N1)]||@ The archive entry for this job was punched. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 20 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 20 minutes 28.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 16:30:19 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.5061341035,0.0826724106,-0.3324686658 N,0,0.5061566904,0.0825719985,0.8839525422 C,0,1.9256646844,0.0818569904,1.296259039 H,0,2.0165296785,0.0820231981,2.3878583634 H,0,2.410062311,-0.8043536722,0.8832100419 H,0,2.4109802999,0.9674114307,0.8828812273 C,0,-0.2041882073,-1.1463052811,1.296511586 H,0,-0.2496260827,-1.2247994434,2.3881313772 H,0,-1.2138238809,-1.1228147928,0.883344355 H,0,0.3201726814,-2.0094728763,0.8834760089 C,0,-0.2028541968,1.3122867981,1.2963872872 H,0,0.3221714808,2.1748154059,0.8828479357 H,0,-1.2126612246,1.2896835842,0.8835954803 H,0,-0.2478029699,1.3911209049,2.3879929665 Cl,0,0.5060583523,0.0829752243,-1.9539793047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2164 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.6215 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4782 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0954 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 106.1974 calculate D2E/DX2 analytically ! ! A2 A(1,2,7) 106.2103 calculate D2E/DX2 analytically ! ! A3 A(1,2,11) 106.1969 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 112.5344 calculate D2E/DX2 analytically ! ! A5 A(3,2,11) 112.5316 calculate D2E/DX2 analytically ! ! A6 A(7,2,11) 112.5347 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 110.9547 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 108.7306 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 108.7268 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 109.9095 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.9086 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 108.5593 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 110.9563 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 108.7282 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 108.7276 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.908 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.9061 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.5634 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 108.7276 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 108.7299 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 110.9537 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.5597 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.91 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.9087 calculate D2E/DX2 analytically ! ! A25 L(2,1,15,10,-1) 180.0058 calculate D2E/DX2 analytically ! ! A26 L(2,1,15,10,-2) 179.9975 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 179.9832 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) -59.0263 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,6) 58.9963 calculate D2E/DX2 analytically ! ! D4 D(7,2,3,4) -64.2151 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,5) 56.7754 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,6) 174.7979 calculate D2E/DX2 analytically ! ! D7 D(11,2,3,4) 64.1992 calculate D2E/DX2 analytically ! ! D8 D(11,2,3,5) -174.8103 calculate D2E/DX2 analytically ! ! D9 D(11,2,3,6) -56.7877 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,8) -179.9934 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,9) -59.0053 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) 59.0212 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,8) 64.2127 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,9) -174.7992 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) -56.7726 calculate D2E/DX2 analytically ! ! D16 D(11,2,7,8) -64.2 calculate D2E/DX2 analytically ! ! D17 D(11,2,7,9) 56.7881 calculate D2E/DX2 analytically ! ! D18 D(11,2,7,10) 174.8147 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -58.9855 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 59.0376 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,14) -179.974 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 56.7988 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) 174.8219 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,14) -64.1897 calculate D2E/DX2 analytically ! ! D25 D(7,2,11,12) -174.7871 calculate D2E/DX2 analytically ! ! D26 D(7,2,11,13) -56.764 calculate D2E/DX2 analytically ! ! D27 D(7,2,11,14) 64.2244 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506134 0.082672 -0.332469 2 7 0 0.506157 0.082572 0.883953 3 6 0 1.925665 0.081857 1.296259 4 1 0 2.016530 0.082023 2.387858 5 1 0 2.410062 -0.804354 0.883210 6 1 0 2.410980 0.967411 0.882881 7 6 0 -0.204188 -1.146305 1.296512 8 1 0 -0.249626 -1.224799 2.388131 9 1 0 -1.213824 -1.122815 0.883344 10 1 0 0.320173 -2.009473 0.883476 11 6 0 -0.202854 1.312287 1.296387 12 1 0 0.322171 2.174815 0.882848 13 1 0 -1.212661 1.289684 0.883595 14 1 0 -0.247803 1.391121 2.387993 15 17 0 0.506058 0.082975 -1.953979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.216421 0.000000 3 C 2.160514 1.478175 0.000000 4 H 3.111507 2.131422 1.095375 0.000000 5 H 2.426857 2.100356 1.091155 1.790111 0.000000 6 H 2.426577 2.100308 1.091155 1.790100 1.771765 7 C 2.160676 1.478152 2.458588 2.762502 2.668718 8 H 3.111643 2.131427 2.762504 2.615960 3.084721 9 H 2.426861 2.100307 3.387938 3.761699 3.637852 10 H 2.426968 2.100296 2.668643 3.084664 2.412457 11 C 2.160506 1.478174 2.458567 2.762340 3.387951 12 H 2.426499 2.100318 2.668815 3.084750 3.637958 13 H 2.426921 2.100346 3.387953 3.761506 4.184390 14 H 3.111490 2.131406 2.762248 2.615519 3.761480 15 Cl 1.621511 2.837932 3.546735 4.597073 3.530188 6 7 8 9 10 6 H 0.000000 7 C 3.387919 0.000000 8 H 3.761701 1.095381 0.000000 9 H 4.184286 1.091157 1.790101 0.000000 10 H 3.637763 1.091151 1.790076 1.771809 0.000000 11 C 2.668718 2.458592 2.762408 2.668779 3.387940 12 H 2.412664 3.387922 3.761677 3.637808 4.184289 13 H 3.637944 2.668625 3.084427 2.412499 3.637858 14 H 3.084480 2.762565 2.615921 3.084969 3.761676 15 Cl 3.529693 3.547009 4.597310 3.530203 3.530445 11 12 13 14 15 11 C 0.000000 12 H 1.091156 0.000000 13 H 1.091155 1.771770 0.000000 14 H 1.095371 1.790114 1.790099 0.000000 15 Cl 3.546639 3.529476 3.530152 4.596985 0.000000 Stoichiometry C3H10ClN Framework group C1[X(C3H10ClN)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494696 -0.000128 -0.000060 2 7 0 0.721725 -0.000037 0.000001 3 6 0 1.134073 0.644718 -1.264618 4 1 0 2.225675 0.686328 -1.345361 5 1 0 0.721191 0.075541 -2.098995 6 1 0 0.720557 1.654045 -1.294335 7 6 0 1.134474 -1.417460 0.074068 8 1 0 2.226106 -1.507878 0.078967 9 1 0 0.721274 -1.855594 0.983973 10 1 0 0.721602 -1.947945 -0.785428 11 6 0 1.133928 0.772981 1.190601 12 1 0 0.720255 1.779852 1.115046 13 1 0 0.721110 0.293714 2.079703 14 1 0 2.225518 0.822915 1.266589 15 17 0 -2.116207 -0.000119 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7629320 1.8050049 1.8049976 Standard basis: 6-31G(d,p) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 234 primitive gaussians, 129 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 240.8470232552 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 5.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\DM_me3NHCL_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=36258059. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -635.311126707 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 129 NOA= 26 NOB= 26 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=36264332. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.58D-15 2.08D-09 XBig12= 4.12D+01 3.55D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.58D-15 2.08D-09 XBig12= 2.15D+00 5.38D-01. 45 vectors produced by pass 2 Test12= 5.58D-15 2.08D-09 XBig12= 6.10D-02 4.60D-02. 45 vectors produced by pass 3 Test12= 5.58D-15 2.08D-09 XBig12= 2.40D-04 4.56D-03. 45 vectors produced by pass 4 Test12= 5.58D-15 2.08D-09 XBig12= 2.47D-07 1.51D-04. 16 vectors produced by pass 5 Test12= 5.58D-15 2.08D-09 XBig12= 1.54D-10 2.70D-06. 4 vectors produced by pass 6 Test12= 5.58D-15 2.08D-09 XBig12= 7.21D-14 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 245 with 48 vectors. Isotropic polarizability for W= 0.000000 52.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.42391 -14.42526 -10.24991 -10.24990 -10.24989 Alpha occ. eigenvalues -- -9.34027 -7.10011 -7.09661 -7.09661 -0.99579 Alpha occ. eigenvalues -- -0.75774 -0.75774 -0.70538 -0.65010 -0.54935 Alpha occ. eigenvalues -- -0.51775 -0.51775 -0.44543 -0.44543 -0.41531 Alpha occ. eigenvalues -- -0.41437 -0.41437 -0.39751 -0.23793 -0.22207 Alpha occ. eigenvalues -- -0.22207 Alpha virt. eigenvalues -- 0.04329 0.10230 0.10865 0.10865 0.11012 Alpha virt. eigenvalues -- 0.11813 0.11814 0.15491 0.15491 0.18227 Alpha virt. eigenvalues -- 0.18228 0.19299 0.20388 0.43612 0.44687 Alpha virt. eigenvalues -- 0.44687 0.45844 0.45845 0.49154 0.50410 Alpha virt. eigenvalues -- 0.56984 0.56984 0.61514 0.67719 0.67724 Alpha virt. eigenvalues -- 0.71556 0.74023 0.74024 0.75277 0.83253 Alpha virt. eigenvalues -- 0.83606 0.83609 0.83659 0.89335 0.89487 Alpha virt. eigenvalues -- 0.89487 0.92170 0.92170 0.92985 0.97137 Alpha virt. eigenvalues -- 0.97138 0.98346 0.98346 1.04625 1.22983 Alpha virt. eigenvalues -- 1.22984 1.36981 1.36985 1.37348 1.47928 Alpha virt. eigenvalues -- 1.59153 1.59155 1.75882 1.82329 1.82333 Alpha virt. eigenvalues -- 1.85526 1.85528 1.87104 1.90594 1.98310 Alpha virt. eigenvalues -- 1.98310 1.99492 2.00530 2.03608 2.03608 Alpha virt. eigenvalues -- 2.06704 2.07407 2.07409 2.16200 2.27177 Alpha virt. eigenvalues -- 2.27180 2.34690 2.34698 2.36785 2.44679 Alpha virt. eigenvalues -- 2.57995 2.57997 2.60119 2.60120 2.63587 Alpha virt. eigenvalues -- 2.65591 2.65592 2.80850 2.81145 2.84478 Alpha virt. eigenvalues -- 2.84479 2.94190 2.94195 3.09963 3.18348 Alpha virt. eigenvalues -- 3.18351 3.19446 3.37126 3.38049 3.38050 Alpha virt. eigenvalues -- 3.46422 3.46424 3.47528 4.19796 4.37473 Alpha virt. eigenvalues -- 4.44576 4.44578 4.49880 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.42391 -14.42526 -10.24991 -10.24990 -10.24989 1 1 H 1S 0.00007 0.00028 -0.00004 -0.00003 -0.00031 2 2S 0.00011 -0.00099 0.00027 0.00018 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0.00000 0.00000 0.00000 0.00000 128 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 126 5ZZ 0.00113 127 5XY 0.00000 0.00035 128 5XZ 0.00000 0.00000 0.00035 129 5YZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 H 1S 0.41923 2 2S 0.29816 3 3PX 0.02791 4 3PY 0.00313 5 3PZ 0.00313 6 2 N 1S 1.99169 7 2S 0.77673 8 2PX 0.94127 9 2PY 0.78272 10 2PZ 0.78272 11 3S 0.88571 12 3PX 0.53214 13 3PY 0.36320 14 3PZ 0.36321 15 4XX -0.00933 16 4YY -0.00115 17 4ZZ -0.00115 18 4XY 0.00645 19 4XZ 0.00644 20 4YZ 0.01122 21 3 C 1S 1.99196 22 2S 0.69324 23 2PX 0.73017 24 2PY 0.72539 25 2PZ 0.64252 26 3S 0.57522 27 3PX 0.30251 28 3PY 0.31352 29 3PZ 0.20149 30 4XX -0.00697 31 4YY -0.00792 32 4ZZ -0.00382 33 4XY 0.00468 34 4XZ 0.00680 35 4YZ 0.00998 36 4 H 1S 0.53089 37 2S 0.33316 38 3PX 0.00754 39 3PY 0.00219 40 3PZ 0.00177 41 5 H 1S 0.52886 42 2S 0.30540 43 3PX 0.00307 44 3PY 0.00340 45 3PZ 0.00517 46 6 H 1S 0.52886 47 2S 0.30538 48 3PX 0.00308 49 3PY 0.00692 50 3PZ 0.00166 51 7 C 1S 1.99196 52 2S 0.69324 53 2PX 0.73015 54 2PY 0.61383 55 2PZ 0.75411 56 3S 0.57521 57 3PX 0.30248 58 3PY 0.16269 59 3PZ 0.35233 60 4XX -0.00697 61 4YY -0.00173 62 4ZZ -0.00866 63 4XY 0.00754 64 4XZ 0.00394 65 4YZ 0.00862 66 8 H 1S 0.53088 67 2S 0.33316 68 3PX 0.00754 69 3PY 0.00163 70 3PZ 0.00234 71 9 H 1S 0.52886 72 2S 0.30539 73 3PX 0.00308 74 3PY 0.00258 75 3PZ 0.00599 76 10 H 1S 0.52886 77 2S 0.30540 78 3PX 0.00307 79 3PY 0.00304 80 3PZ 0.00554 81 11 C 1S 1.99196 82 2S 0.69324 83 2PX 0.73018 84 2PY 0.71266 85 2PZ 0.65524 86 3S 0.57522 87 3PX 0.30252 88 3PY 0.29632 89 3PZ 0.21868 90 4XX -0.00697 91 4YY -0.00748 92 4ZZ -0.00464 93 4XY 0.00501 94 4XZ 0.00647 95 4YZ 0.01036 96 12 H 1S 0.52885 97 2S 0.30538 98 3PX 0.00308 99 3PY 0.00687 100 3PZ 0.00170 101 13 H 1S 0.52886 102 2S 0.30540 103 3PX 0.00307 104 3PY 0.00291 105 3PZ 0.00567 106 14 H 1S 0.53089 107 2S 0.33316 108 3PX 0.00754 109 3PY 0.00213 110 3PZ 0.00184 111 15 Cl 1S 1.99865 112 2S 1.98784 113 2PX 1.99048 114 2PY 1.99180 115 2PZ 1.99180 116 3S 1.43538 117 3PX 1.13829 118 3PY 1.23037 119 3PZ 1.23037 120 4S 0.59176 121 4PX 0.50075 122 4PY 0.76693 123 4PZ 0.76692 124 5XX -0.00089 125 5YY -0.02146 126 5ZZ -0.02146 127 5XY 0.00039 128 5XZ 0.00039 129 5YZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.532559 0.059982 -0.023122 0.002219 -0.001820 -0.001822 2 N 0.059982 6.993729 0.272347 -0.036158 -0.032759 -0.032764 3 C -0.023122 0.272347 4.862465 0.379422 0.390719 0.390717 4 H 0.002219 -0.036158 0.379422 0.592952 -0.031499 -0.031499 5 H -0.001820 -0.032759 0.390719 -0.031499 0.535438 -0.022608 6 H -0.001822 -0.032764 0.390717 -0.031499 -0.022608 0.535421 7 C -0.023108 0.272344 -0.046185 -0.004038 -0.002827 0.004740 8 H 0.002218 -0.036158 -0.004039 0.005166 -0.000731 -0.000170 9 H -0.001820 -0.032764 0.004740 -0.000170 0.000061 -0.000218 10 H -0.001820 -0.032764 -0.002826 -0.000731 0.004487 0.000061 11 C -0.023123 0.272346 -0.046183 -0.004042 0.004740 -0.002823 12 H -0.001822 -0.032762 -0.002824 -0.000731 0.000061 0.004486 13 H -0.001820 -0.032758 0.004740 -0.000170 -0.000218 0.000061 14 H 0.002219 -0.036160 -0.004042 0.005170 -0.000170 -0.000731 15 Cl 0.232627 -0.133841 0.002830 -0.000340 0.003027 0.003033 7 8 9 10 11 12 1 H -0.023108 0.002218 -0.001820 -0.001820 -0.023123 -0.001822 2 N 0.272344 -0.036158 -0.032764 -0.032764 0.272346 -0.032762 3 C -0.046185 -0.004039 0.004740 -0.002826 -0.046183 -0.002824 4 H -0.004038 0.005166 -0.000170 -0.000731 -0.004042 -0.000731 5 H -0.002827 -0.000731 0.000061 0.004487 0.004740 0.000061 6 H 0.004740 -0.000170 -0.000218 0.000061 -0.002823 0.004486 7 C 4.862436 0.379427 0.390719 0.390720 -0.046184 0.004740 8 H 0.379427 0.592954 -0.031502 -0.031504 -0.004039 -0.000170 9 H 0.390719 -0.031502 0.535428 -0.022602 -0.002825 0.000061 10 H 0.390720 -0.031504 -0.022602 0.535444 0.004740 -0.000218 11 C -0.046184 -0.004039 -0.002825 0.004740 4.862469 0.390717 12 H 0.004740 -0.000170 0.000061 -0.000218 0.390717 0.535409 13 H -0.002826 -0.000731 0.004487 0.000061 0.390719 -0.022607 14 H -0.004038 0.005166 -0.000731 -0.000170 0.379421 -0.031497 15 Cl 0.002831 -0.000340 0.003029 0.003026 0.002830 0.003035 13 14 15 1 H -0.001820 0.002219 0.232627 2 N -0.032758 -0.036160 -0.133841 3 C 0.004740 -0.004042 0.002830 4 H -0.000170 0.005170 -0.000340 5 H -0.000218 -0.000170 0.003027 6 H 0.000061 -0.000731 0.003033 7 C -0.002826 -0.004038 0.002831 8 H -0.000731 0.005166 -0.000340 9 H 0.004487 -0.000731 0.003029 10 H 0.000061 -0.000170 0.003026 11 C 0.390719 0.379421 0.002830 12 H -0.022607 -0.031497 0.003035 13 H 0.535439 -0.031499 0.003027 14 H -0.031499 0.592954 -0.000340 15 Cl 0.003027 -0.000340 17.453872 Mulliken charges: 1 1 H 0.248455 2 N -0.431860 3 C -0.178758 4 H 0.124449 5 H 0.154097 6 H 0.154114 7 C -0.178751 8 H 0.124452 9 H 0.154106 10 H 0.154094 11 C -0.178759 12 H 0.154122 13 H 0.154095 14 H 0.124448 15 Cl -0.578305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.183406 3 C 0.253902 7 C 0.253902 11 C 0.253906 15 Cl -0.578305 APT charges: 1 1 H 0.760791 2 N -0.749137 3 C 0.242153 4 H -0.020770 5 H 0.026612 6 H 0.026634 7 C 0.242166 8 H -0.020779 9 H 0.026617 10 H 0.026606 11 C 0.242140 12 H 0.026648 13 H 0.026614 14 H -0.020763 15 Cl -0.835534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 N 0.011654 3 C 0.274630 7 C 0.274611 11 C 0.274639 15 Cl -0.835534 Electronic spatial extent (au): = 774.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2056 Y= 0.0005 Z= 0.0001 Tot= 8.2056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1888 YY= -37.4882 ZZ= -37.4880 XY= -0.0015 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1338 YY= 4.5668 ZZ= 4.5670 XY= -0.0015 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8316 YYY= -0.5011 ZZZ= -0.0792 XYY= 4.8617 XXY= 0.0013 XXZ= 0.0003 XZZ= 4.8619 YZZ= 0.5004 YYZ= 0.0793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.9469 YYYY= -192.3326 ZZZZ= -192.3230 XXXY= -0.0001 XXXZ= -0.0010 YYYX= -1.9460 YYYZ= 0.0004 ZZZX= -0.3067 ZZZY= 0.0003 XXYY= -140.2728 XXZZ= -140.2758 YYZZ= -64.1073 XXYZ= -0.0005 YYXZ= 0.3055 ZZXY= 1.9379 N-N= 2.408470232552D+02 E-N=-1.980822920427D+03 KE= 6.321333994736D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.423910 136.907108 2 O -14.425256 21.957761 3 O -10.249907 15.884473 4 O -10.249903 15.884498 5 O -10.249892 15.882173 6 O -9.340274 21.548526 7 O -7.100107 20.543650 8 O -7.096614 20.553427 9 O -7.096614 20.553427 10 O -0.995791 1.768495 11 O -0.757744 1.432852 12 O -0.757737 1.432844 13 O -0.705383 2.729555 14 O -0.650098 1.630642 15 O -0.549347 1.221892 16 O -0.517749 1.216288 17 O -0.517748 1.216266 18 O -0.445431 1.049332 19 O -0.445427 1.049371 20 O -0.415314 1.116401 21 O -0.414373 1.288049 22 O -0.414368 1.288033 23 O -0.397513 1.347562 24 O -0.237928 2.262576 25 O -0.222071 2.150746 26 O -0.222071 2.150752 27 V 0.043286 0.982551 28 V 0.102303 1.391747 29 V 0.108645 0.986223 30 V 0.108652 0.986354 31 V 0.110124 1.495622 32 V 0.118130 1.233832 33 V 0.118140 1.234069 34 V 0.154910 0.991794 35 V 0.154910 0.991843 36 V 0.182272 1.528837 37 V 0.182278 1.528699 38 V 0.192991 1.074283 39 V 0.203880 1.869884 40 V 0.436117 1.714226 41 V 0.446870 2.098763 42 V 0.446874 2.098952 43 V 0.458440 1.904597 44 V 0.458454 1.904750 45 V 0.491538 2.551573 46 V 0.504099 2.367153 47 V 0.569837 2.398269 48 V 0.569840 2.398389 49 V 0.615141 2.389429 50 V 0.677190 2.018636 51 V 0.677236 2.018891 52 V 0.715561 2.586245 53 V 0.740234 2.733909 54 V 0.740243 2.733957 55 V 0.752769 2.027462 56 V 0.832528 2.174669 57 V 0.836063 2.309953 58 V 0.836090 2.309851 59 V 0.836593 2.476339 60 V 0.893354 2.316850 61 V 0.894866 2.472063 62 V 0.894868 2.472038 63 V 0.921699 2.549428 64 V 0.921704 2.549435 65 V 0.929846 2.354483 66 V 0.971374 2.623067 67 V 0.971377 2.623066 68 V 0.983462 2.624692 69 V 0.983464 2.624691 70 V 1.046251 2.847978 71 V 1.229831 2.367947 72 V 1.229839 2.367943 73 V 1.369807 2.383001 74 V 1.369848 2.383043 75 V 1.373485 2.475874 76 V 1.479278 2.572226 77 V 1.591527 2.644259 78 V 1.591548 2.644260 79 V 1.758824 3.010305 80 V 1.823287 2.972237 81 V 1.823327 2.972342 82 V 1.855260 3.417193 83 V 1.855283 3.417328 84 V 1.871042 3.178082 85 V 1.905938 3.472740 86 V 1.983100 2.917155 87 V 1.983104 2.917111 88 V 1.994924 2.844807 89 V 2.005296 3.188242 90 V 2.036076 3.139112 91 V 2.036080 3.139084 92 V 2.067040 3.259149 93 V 2.074072 3.156815 94 V 2.074092 3.156794 95 V 2.162000 3.712127 96 V 2.271766 3.452424 97 V 2.271804 3.452485 98 V 2.346898 3.320806 99 V 2.346976 3.320895 100 V 2.367849 3.332034 101 V 2.446794 3.561376 102 V 2.579950 3.622147 103 V 2.579970 3.622135 104 V 2.601192 3.730358 105 V 2.601195 3.730367 106 V 2.635867 3.600609 107 V 2.655912 3.764656 108 V 2.655917 3.764644 109 V 2.808495 3.933934 110 V 2.811449 3.776851 111 V 2.844779 3.932254 112 V 2.844793 3.932321 113 V 2.941896 4.287193 114 V 2.941949 4.287327 115 V 3.099629 4.863348 116 V 3.183484 4.924558 117 V 3.183506 4.924552 118 V 3.194458 4.850386 119 V 3.371258 5.054150 120 V 3.380490 5.068896 121 V 3.380502 5.068885 122 V 3.464222 5.126621 123 V 3.464237 5.126624 124 V 3.475277 5.200325 125 V 4.197960 10.844337 126 V 4.374735 14.221442 127 V 4.445760 10.054925 128 V 4.445779 10.054933 129 V 4.498803 10.368763 Total kinetic energy from orbitals= 6.321333994736D+02 Exact polarizability: 65.144 0.000 46.852 0.000 0.000 46.853 Approx polarizability: 84.320 0.001 60.665 0.000 0.000 60.666 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 50742 in NPA, 67195 in NBO ( 268434181 available) GSVD: LWork= 7937 too small for GESVD, short by 8895 words or 8895 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.61467 0.00708 2 H 1 S Ryd( 2S) 0.00480 1.01030 3 H 1 px Ryd( 2p) 0.00139 2.80201 4 H 1 py Ryd( 2p) 0.00025 2.28515 5 H 1 pz Ryd( 2p) 0.00025 2.28512 6 N 2 S Cor( 1S) 1.99950 -14.25437 7 N 2 S Val( 2S) 1.29576 -0.62768 8 N 2 S Ryd( 3S) 0.00142 1.64543 9 N 2 S Ryd( 4S) 0.00004 4.06173 10 N 2 px Val( 2p) 1.61853 -0.31357 11 N 2 px Ryd( 3p) 0.00283 0.97381 12 N 2 py Val( 2p) 1.28392 -0.28379 13 N 2 py Ryd( 3p) 0.00139 0.89894 14 N 2 pz Val( 2p) 1.28393 -0.28379 15 N 2 pz Ryd( 3p) 0.00139 0.89897 16 N 2 dxy Ryd( 3d) 0.00066 2.02353 17 N 2 dxz Ryd( 3d) 0.00066 2.02333 18 N 2 dyz Ryd( 3d) 0.00077 2.26134 19 N 2 dx2y2 Ryd( 3d) 0.00072 2.35466 20 N 2 dz2 Ryd( 3d) 0.00075 2.29234 21 C 3 S Cor( 1S) 1.99948 -10.12646 22 C 3 S Val( 2S) 1.09824 -0.30393 23 C 3 S Ryd( 3S) 0.00113 1.20655 24 C 3 S Ryd( 4S) 0.00002 4.29598 25 C 3 px Val( 2p) 1.22201 -0.12824 26 C 3 px Ryd( 3p) 0.00331 0.61393 27 C 3 py Val( 2p) 1.19419 -0.13003 28 C 3 py Ryd( 3p) 0.00294 0.63654 29 C 3 pz Val( 2p) 0.95952 -0.10971 30 C 3 pz Ryd( 3p) 0.00254 0.56811 31 C 3 dxy Ryd( 3d) 0.00047 2.21011 32 C 3 dxz Ryd( 3d) 0.00058 2.14662 33 C 3 dyz Ryd( 3d) 0.00094 2.25524 34 C 3 dx2y2 Ryd( 3d) 0.00092 2.42363 35 C 3 dz2 Ryd( 3d) 0.00101 2.30483 36 H 4 S Val( 1S) 0.77044 0.03634 37 H 4 S Ryd( 2S) 0.00140 0.61506 38 H 4 px Ryd( 2p) 0.00038 2.96100 39 H 4 py Ryd( 2p) 0.00007 2.30577 40 H 4 pz Ryd( 2p) 0.00006 2.27091 41 H 5 S Val( 1S) 0.74268 0.06005 42 H 5 S Ryd( 2S) 0.00093 0.61977 43 H 5 px Ryd( 2p) 0.00012 2.39872 44 H 5 py Ryd( 2p) 0.00012 2.47552 45 H 5 pz Ryd( 2p) 0.00025 2.68172 46 H 6 S Val( 1S) 0.74267 0.06006 47 H 6 S Ryd( 2S) 0.00093 0.61979 48 H 6 px Ryd( 2p) 0.00012 2.39901 49 H 6 py Ryd( 2p) 0.00032 2.89072 50 H 6 pz Ryd( 2p) 0.00005 2.26626 51 C 7 S Cor( 1S) 1.99948 -10.12646 52 C 7 S Val( 2S) 1.09824 -0.30392 53 C 7 S Ryd( 3S) 0.00113 1.20652 54 C 7 S Ryd( 4S) 0.00002 4.29598 55 C 7 px Val( 2p) 1.22195 -0.12824 56 C 7 px Ryd( 3p) 0.00331 0.61388 57 C 7 py Val( 2p) 0.87825 -0.10268 58 C 7 py Ryd( 3p) 0.00240 0.54437 59 C 7 pz Val( 2p) 1.27553 -0.13707 60 C 7 pz Ryd( 3p) 0.00308 0.66028 61 C 7 dxy Ryd( 3d) 0.00062 2.12485 62 C 7 dxz Ryd( 3d) 0.00043 2.23173 63 C 7 dyz Ryd( 3d) 0.00074 2.29773 64 C 7 dx2y2 Ryd( 3d) 0.00125 2.37244 65 C 7 dz2 Ryd( 3d) 0.00088 2.31368 66 H 8 S Val( 1S) 0.77044 0.03633 67 H 8 S Ryd( 2S) 0.00140 0.61506 68 H 8 px Ryd( 2p) 0.00038 2.96101 69 H 8 py Ryd( 2p) 0.00006 2.25882 70 H 8 pz Ryd( 2p) 0.00007 2.31783 71 H 9 S Val( 1S) 0.74268 0.06005 72 H 9 S Ryd( 2S) 0.00093 0.61978 73 H 9 px Ryd( 2p) 0.00012 2.39885 74 H 9 py Ryd( 2p) 0.00011 2.37480 75 H 9 pz Ryd( 2p) 0.00026 2.78230 76 H 10 S Val( 1S) 0.74268 0.06005 77 H 10 S Ryd( 2S) 0.00093 0.61978 78 H 10 px Ryd( 2p) 0.00012 2.39871 79 H 10 py Ryd( 2p) 0.00014 2.42825 80 H 10 pz Ryd( 2p) 0.00023 2.72900 81 C 11 S Cor( 1S) 1.99948 -10.12646 82 C 11 S Val( 2S) 1.09825 -0.30392 83 C 11 S Ryd( 3S) 0.00113 1.20655 84 C 11 S Ryd( 4S) 0.00002 4.29598 85 C 11 px Val( 2p) 1.22203 -0.12824 86 C 11 px Ryd( 3p) 0.00331 0.61393 87 C 11 py Val( 2p) 1.15815 -0.12691 88 C 11 py Ryd( 3p) 0.00288 0.62602 89 C 11 pz Val( 2p) 0.99555 -0.11283 90 C 11 pz Ryd( 3p) 0.00260 0.57862 91 C 11 dxy Ryd( 3d) 0.00048 2.20052 92 C 11 dxz Ryd( 3d) 0.00056 2.15626 93 C 11 dyz Ryd( 3d) 0.00100 2.24344 94 C 11 dx2y2 Ryd( 3d) 0.00093 2.42186 95 C 11 dz2 Ryd( 3d) 0.00094 2.31837 96 H 12 S Val( 1S) 0.74267 0.06006 97 H 12 S Ryd( 2S) 0.00093 0.61979 98 H 12 px Ryd( 2p) 0.00012 2.39908 99 H 12 py Ryd( 2p) 0.00032 2.88526 100 H 12 pz Ryd( 2p) 0.00005 2.27165 101 H 13 S Val( 1S) 0.74268 0.06005 102 H 13 S Ryd( 2S) 0.00093 0.61978 103 H 13 px Ryd( 2p) 0.00012 2.39870 104 H 13 py Ryd( 2p) 0.00010 2.41669 105 H 13 pz Ryd( 2p) 0.00027 2.74057 106 H 14 S Val( 1S) 0.77044 0.03634 107 H 14 S Ryd( 2S) 0.00140 0.61506 108 H 14 px Ryd( 2p) 0.00038 2.96100 109 H 14 py Ryd( 2p) 0.00007 2.30045 110 H 14 pz Ryd( 2p) 0.00006 2.27625 111 Cl 15 S Cor( 1S) 2.00000 -100.48836 112 Cl 15 S Cor( 2S) 1.99995 -10.01200 113 Cl 15 S Val( 3S) 1.93194 -0.90297 114 Cl 15 S Ryd( 4S) 0.00031 0.77403 115 Cl 15 S Ryd( 5S) 0.00000 4.32893 116 Cl 15 px Cor( 2p) 1.99997 -7.09408 117 Cl 15 px Val( 3p) 1.71452 -0.20432 118 Cl 15 px Ryd( 4p) 0.00159 0.60853 119 Cl 15 py Cor( 2p) 2.00000 -7.09124 120 Cl 15 py Val( 3p) 1.99501 -0.22631 121 Cl 15 py Ryd( 4p) 0.00026 0.56052 122 Cl 15 pz Cor( 2p) 2.00000 -7.09124 123 Cl 15 pz Val( 3p) 1.99501 -0.22631 124 Cl 15 pz Ryd( 4p) 0.00026 0.56053 125 Cl 15 dxy Ryd( 3d) 0.00036 0.97642 126 Cl 15 dxz Ryd( 3d) 0.00036 0.97642 127 Cl 15 dyz Ryd( 3d) 0.00000 0.98307 128 Cl 15 dx2y2 Ryd( 3d) 0.00247 1.10723 129 Cl 15 dz2 Ryd( 3d) 0.00082 1.02446 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.37863 0.00000 0.61467 0.00670 0.62137 N 2 -0.49228 1.99950 5.48214 0.01064 7.49228 C 3 -0.48730 1.99948 4.47397 0.01385 6.48730 H 4 0.22765 0.00000 0.77044 0.00191 0.77235 H 5 0.25590 0.00000 0.74268 0.00142 0.74410 H 6 0.25591 0.00000 0.74267 0.00142 0.74409 C 7 -0.48729 1.99948 4.47396 0.01385 6.48729 H 8 0.22765 0.00000 0.77044 0.00191 0.77235 H 9 0.25590 0.00000 0.74268 0.00142 0.74410 H 10 0.25589 0.00000 0.74268 0.00142 0.74411 C 11 -0.48730 1.99948 4.47397 0.01385 6.48730 H 12 0.25591 0.00000 0.74267 0.00142 0.74409 H 13 0.25590 0.00000 0.74268 0.00142 0.74410 H 14 0.22765 0.00000 0.77044 0.00191 0.77235 Cl 15 -0.64282 9.99991 7.63649 0.00642 17.64282 ======================================================================= * Total * 0.00000 17.99785 33.92258 0.07957 52.00000 Natural Population -------------------------------------------------------- Core 17.99785 ( 99.9880% of 18) Valence 33.92258 ( 99.7723% of 34) Natural Minimal Basis 51.92043 ( 99.8470% of 52) Natural Rydberg Basis 0.07957 ( 0.1530% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.61) N 2 [core]2S( 1.30)2p( 4.19)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 4 1S( 0.77) H 5 1S( 0.74) H 6 1S( 0.74) C 7 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.74) H 10 1S( 0.74) C 11 [core]2S( 1.10)2p( 3.38)3p( 0.01) H 12 1S( 0.74) H 13 1S( 0.74) H 14 1S( 0.77) Cl 15 [core]3S( 1.93)3p( 5.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.49128 0.50872 9 13 0 4 1 1 0.48 2(2) 1.90 51.56057 0.43943 9 13 0 4 1 1 0.37 3(3) 1.90 51.49128 0.50872 9 13 0 4 1 1 0.48 4(4) 1.90 51.56057 0.43943 9 13 0 4 1 1 0.37 5(1) 1.80 51.56057 0.43943 9 13 0 4 1 1 0.37 6(2) 1.80 51.49128 0.50872 9 13 0 4 1 1 0.48 7(3) 1.80 51.56057 0.43943 9 13 0 4 1 1 0.37 8(1) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 9(2) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 10(3) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 11(4) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 12(5) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 13(6) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 14(7) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 15(8) 1.70 51.49128 0.50872 9 13 0 4 1 1 0.48 16(9) 1.70 51.04074 0.95926 9 14 0 3 1 2 0.37 17(1) 1.60 51.22254 0.77746 9 12 0 5 0 1 0.48 18(2) 1.60 51.22254 0.77746 9 12 0 5 0 1 0.48 19(1) 1.50 51.22254 0.77746 9 12 0 5 0 1 0.48 20(2) 1.50 51.22254 0.77746 9 12 0 5 0 1 0.48 21(1) 1.90 51.56057 0.43943 9 13 0 4 1 1 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99784 ( 99.988% of 18) Valence Lewis 33.56273 ( 98.714% of 34) ================== ============================ Total Lewis 51.56057 ( 99.155% of 52) ----------------------------------------------------- Valence non-Lewis 0.38923 ( 0.749% of 52) Rydberg non-Lewis 0.05020 ( 0.097% of 52) ================== ============================ Total non-Lewis 0.43943 ( 0.845% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99383) BD ( 1) H 1 -Cl 15 ( 19.84%) 0.4454* H 1 s( 99.81%)p 0.00( 0.19%) 0.9978 -0.0491 -0.0436 0.0000 0.0000 ( 80.16%) 0.8953*Cl 15 s( 19.18%)p 4.20( 80.64%)d 0.01( 0.18%) 0.0000 0.0001 0.4379 -0.0095 0.0003 0.0001 0.8976 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0213 2. (1.98787) BD ( 1) N 2 - C 3 ( 63.44%) 0.7965* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) -0.0001 0.5037 -0.0091 -0.0001 0.2818 -0.0024 0.3707 0.0077 -0.7271 -0.0150 0.0062 -0.0122 -0.0097 -0.0016 0.0091 ( 36.56%) 0.6046* C 3 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) 0.0003 0.4767 -0.0257 0.0021 -0.2265 -0.0210 -0.3849 -0.0143 0.7548 0.0280 0.0071 -0.0139 -0.0246 -0.0046 0.0233 3. (1.98788) BD ( 1) N 2 - C 7 ( 63.44%) 0.7965* N 2 s( 25.39%)p 2.94( 74.58%)d 0.00( 0.04%) 0.0001 -0.5038 0.0091 0.0001 -0.2820 0.0024 0.8149 0.0168 -0.0426 -0.0009 0.0137 -0.0007 0.0013 0.0111 0.0074 ( 36.56%) 0.6046* C 7 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) -0.0003 -0.4767 0.0257 -0.0021 0.2267 0.0210 -0.8461 -0.0314 0.0442 0.0016 0.0156 -0.0008 0.0032 0.0287 0.0184 4. (1.98787) BD ( 1) N 2 - C 11 ( 63.44%) 0.7965* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) -0.0001 0.5037 -0.0091 -0.0001 0.2817 -0.0024 0.4444 0.0092 0.6845 0.0141 0.0074 0.0115 0.0110 -0.0027 0.0072 ( 36.56%) 0.6046* C 11 s( 22.79%)p 3.38( 77.07%)d 0.01( 0.14%) 0.0003 0.4767 -0.0257 0.0021 -0.2264 -0.0210 -0.4614 -0.0171 -0.7107 -0.0263 0.0085 0.0130 0.0278 -0.0073 0.0185 5. (1.99486) BD ( 1) C 3 - H 4 ( 61.70%) 0.7855* C 3 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 0.5062 0.0061 -0.0005 0.8601 -0.0054 0.0246 0.0094 -0.0476 -0.0185 0.0003 -0.0005 0.0003 0.0201 -0.0119 ( 38.30%) 0.6189* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 -0.0216 -0.0017 0.0034 6. (1.99072) BD ( 1) C 3 - H 5 ( 62.87%) 0.7929* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3220 0.0063 -0.4613 0.0189 -0.6515 -0.0038 0.0085 0.0114 0.0167 -0.0035 0.0057 ( 37.13%) 0.6093* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0096 0.0179 7. (1.99072) BD ( 1) C 3 - H 6 ( 62.87%) 0.7929* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3225 0.0063 0.7980 -0.0080 -0.0095 -0.0176 -0.0142 -0.0002 0.0021 -0.0135 -0.0116 ( 37.13%) 0.6093* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 -0.0201 0.0027 8. (1.99486) BD ( 1) C 7 - H 8 ( 61.70%) 0.7855* C 7 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 0.5062 0.0061 -0.0005 0.8602 -0.0054 -0.0533 -0.0208 0.0029 0.0011 -0.0005 0.0000 0.0000 0.0204 -0.0113 ( 38.30%) 0.6189* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 -0.0216 0.0038 -0.0002 9. (1.99072) BD ( 1) C 7 - H 9 ( 62.87%) 0.7929* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3223 0.0063 -0.3337 -0.0128 0.7250 -0.0145 0.0056 -0.0130 -0.0111 0.0013 0.0141 ( 37.13%) 0.6093* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0107 -0.0173 10. (1.99072) BD ( 1) C 7 - H 10 ( 62.87%) 0.7929* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3220 0.0063 -0.4073 -0.0112 -0.6865 0.0157 0.0069 0.0123 0.0135 0.0000 0.0118 ( 37.13%) 0.6093* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0125 0.0161 11. (1.99072) BD ( 1) C 11 - H 12 ( 62.87%) 0.7929* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3226 0.0063 0.7946 -0.0061 -0.0736 0.0183 -0.0141 0.0017 -0.0056 -0.0131 -0.0109 ( 37.13%) 0.6093* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 -0.0203 -0.0006 12. (1.99072) BD ( 1) C 11 - H 13 ( 62.87%) 0.7929* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 0.5081 0.0034 -0.0004 -0.3220 0.0063 -0.3910 0.0192 0.6959 0.0019 0.0072 -0.0122 -0.0156 -0.0018 0.0086 ( 37.13%) 0.6093* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0092 0.0077 -0.0188 13. (1.99486) BD ( 1) C 11 - H 14 ( 61.70%) 0.7855* C 11 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 0.5062 0.0061 -0.0005 0.8601 -0.0054 0.0296 0.0113 0.0448 0.0174 0.0003 0.0005 -0.0004 0.0201 -0.0118 ( 38.30%) 0.6189* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 -0.0216 -0.0021 -0.0032 14. (1.99950) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99948) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99948) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99948) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99995) CR ( 2)Cl 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 3)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 4)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 5)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.68673) LP ( 1) N 2 s( 23.88%)p 3.19( 76.11%)d 0.00( 0.00%) 0.0000 0.4883 0.0199 0.0004 -0.8717 0.0346 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0035 24. (1.99845) LP ( 1)Cl 15 s( 80.81%)p 0.24( 19.18%)d 0.00( 0.01%) 0.0000 -0.0001 0.8990 0.0036 -0.0001 0.0000 -0.4379 0.0091 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0038 25. (1.99561) LP ( 2)Cl 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0112 0.0000 0.0132 0.0000 0.0000 0.0000 26. (1.99561) LP ( 3)Cl 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.9999 -0.0112 0.0000 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0000 0.0000 27. (0.00764) RY*( 1) H 1 s( 80.38%)p 0.24( 19.62%) 0.0633 0.8943 0.4430 0.0000 0.0000 28. (0.00069) RY*( 2) H 1 s( 19.81%)p 4.05( 80.19%) -0.0173 0.4448 -0.8955 0.0001 0.0000 29. (0.00025) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 1.0000 0.0000 30. (0.00025) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00119) RY*( 1) N 2 s( 15.93%)p 3.65( 58.20%)d 1.62( 25.87%) 0.0000 -0.0057 0.3991 0.0003 0.0403 0.7619 0.0000 0.0013 0.0000 0.0000 0.0001 0.0000 0.0000 0.4404 -0.2544 32. (0.00088) RY*( 2) N 2 s( 0.00%)p 1.00( 87.26%)d 0.15( 12.74%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0010 0.0134 -0.9338 -0.0003 0.0190 0.0417 -0.0009 0.0482 0.1763 0.3037 33. (0.00088) RY*( 3) N 2 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0190 -0.0134 0.9337 -0.0009 -0.0416 -0.3515 0.0241 0.0417 34. (0.00051) RY*( 4) N 2 s( 0.00%)p 1.00( 9.69%)d 9.32( 90.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0360 -0.0125 0.3089 -0.0456 -0.3904 0.8645 -0.0175 -0.0303 35. (0.00051) RY*( 5) N 2 s( 0.00%)p 1.00( 9.68%)d 9.34( 90.32%) 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0001 -0.0125 0.3087 0.0015 -0.0360 -0.3898 0.0455 0.0350 0.4321 0.7492 36. (0.00034) RY*( 6) N 2 s( 65.80%)p 0.00( 0.07%)d 0.52( 34.14%) 0.0000 0.0003 0.7874 -0.1947 0.0125 -0.0230 0.0000 -0.0003 0.0000 0.0000 0.0009 0.0000 0.0000 -0.5059 0.2922 37. (0.00028) RY*( 7) N 2 s( 0.00%)p 1.00( 3.11%)d31.12( 96.89%) 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0003 0.0242 -0.1748 -0.0005 0.0034 -0.9185 0.0185 -0.0482 -0.1750 -0.3033 38. (0.00028) RY*( 8) N 2 s( 0.00%)p 1.00( 3.12%)d31.02( 96.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 -0.0035 0.0242 -0.1750 -0.0184 -0.9182 -0.3506 0.0241 0.0417 39. (0.00023) RY*( 9) N 2 s( 32.32%)p 1.16( 37.50%)d 0.93( 30.18%) 0.0000 0.0131 0.4691 0.3209 -0.0017 -0.6124 0.0000 0.0001 0.0000 0.0000 0.0007 0.0001 0.0001 0.4760 -0.2743 40. (0.00000) RY*(10) N 2 s( 85.92%)p 0.05( 4.28%)d 0.11( 9.80%) 41. (0.00347) RY*( 1) C 3 s( 2.43%)p35.93( 87.24%)d 4.26( 10.34%) 0.0000 -0.0070 0.1556 0.0046 -0.0155 -0.8842 0.0032 0.1360 -0.0064 -0.2678 0.1183 -0.2318 0.0083 0.1602 -0.0996 42. (0.00295) RY*( 2) C 3 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0230 0.8341 0.0117 0.4251 -0.0177 -0.0092 0.2056 0.1417 0.2453 43. (0.00109) RY*( 3) C 3 s( 35.18%)p 1.83( 64.36%)d 0.01( 0.46%) 0.0000 0.0001 0.5931 -0.0065 -0.0171 0.3647 -0.0214 0.3238 0.0419 -0.6350 0.0193 -0.0378 -0.0355 0.0388 0.0074 44. (0.00032) RY*( 4) C 3 s( 49.37%)p 0.47( 23.34%)d 0.55( 27.29%) 0.0000 0.0052 0.6772 0.1873 0.0115 -0.1967 0.0049 -0.2003 -0.0095 0.3929 -0.1290 0.2528 -0.1789 -0.2629 0.3020 45. (0.00012) RY*( 5) C 3 s( 7.64%)p 2.59( 19.82%)d 9.49( 72.54%) 0.0000 0.0053 0.2758 0.0178 -0.0023 0.2073 0.0070 -0.1788 -0.0137 0.3508 0.3706 -0.7266 -0.0045 0.2139 -0.1199 46. (0.00002) RY*( 6) C 3 s( 3.96%)p 0.84( 3.33%)d23.44( 92.72%) 47. (0.00002) RY*( 7) C 3 s( 3.29%)p 1.61( 5.28%)d27.82( 91.44%) 48. (0.00002) RY*( 8) C 3 s( 10.60%)p 0.46( 4.87%)d 7.97( 84.53%) 49. (0.00001) RY*( 9) C 3 s( 0.39%)p 4.11( 1.62%)d99.99( 97.99%) 50. (0.00000) RY*(10) C 3 s( 87.08%)p 0.03( 2.81%)d 0.12( 10.11%) 51. (0.00141) RY*( 1) H 4 s( 99.62%)p 0.00( 0.38%) -0.0021 0.9981 0.0422 -0.0203 0.0399 52. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00005) RY*( 3) H 4 s( 0.29%)p99.99( 99.71%) 54. (0.00000) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 55. (0.00093) RY*( 1) H 5 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0296 -0.0203 -0.0132 56. (0.00007) RY*( 2) H 5 s( 0.02%)p99.99( 99.98%) 57. (0.00005) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 58. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 59. (0.00093) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 0.0226 0.0087 60. (0.00007) RY*( 2) H 6 s( 0.02%)p99.99( 99.98%) 61. (0.00005) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 62. (0.00000) RY*( 4) H 6 s( 0.11%)p99.99( 99.89%) 63. (0.00347) RY*( 1) C 7 s( 2.43%)p35.93( 87.24%)d 4.26( 10.34%) 0.0000 -0.0070 0.1556 0.0046 -0.0155 -0.8841 -0.0072 -0.3002 0.0004 0.0156 -0.2598 0.0136 0.0011 0.1686 -0.0853 64. (0.00295) RY*( 2) C 7 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0488 0.0258 0.9349 -0.0011 -0.0200 0.3481 -0.0182 -0.0316 65. (0.00109) RY*( 3) C 7 s( 35.18%)p 1.83( 64.36%)d 0.01( 0.46%) 0.0000 0.0001 0.5931 -0.0065 -0.0171 0.3649 0.0470 -0.7117 -0.0025 0.0372 -0.0423 0.0022 -0.0046 0.0040 -0.0528 66. (0.00032) RY*( 4) C 7 s( 49.37%)p 0.47( 23.34%)d 0.55( 27.29%) 0.0000 0.0052 0.6772 0.1874 0.0115 -0.1968 -0.0107 0.4404 0.0006 -0.0230 0.2833 -0.0148 -0.0230 -0.4380 -0.0012 67. (0.00012) RY*( 5) C 7 s( 7.65%)p 2.59( 19.82%)d 9.48( 72.53%) 0.0000 0.0053 0.2759 0.0178 -0.0023 0.2072 -0.0153 0.3932 0.0008 -0.0205 -0.8143 0.0426 -0.0006 0.2101 -0.1274 68. (0.00002) RY*( 6) C 7 s( 0.06%)p99.99( 12.18%)d99.99( 87.76%) 69. (0.00002) RY*( 7) C 7 s( 17.30%)p 0.15( 2.55%)d 4.63( 80.15%) 70. (0.00002) RY*( 8) C 7 s( 0.72%)p 0.38( 0.27%)d99.99( 99.01%) 71. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 72. (0.00000) RY*(10) C 7 s( 87.24%)p 0.03( 2.82%)d 0.11( 9.94%) 73. (0.00141) RY*( 1) H 8 s( 99.62%)p 0.00( 0.38%) -0.0021 0.9981 0.0422 0.0447 -0.0023 74. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00005) RY*( 3) H 8 s( 0.29%)p99.99( 99.71%) 76. (0.00000) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 77. (0.00093) RY*( 1) H 9 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 -0.0012 0.0242 78. (0.00007) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 79. (0.00005) RY*( 3) H 9 s( 0.06%)p99.99( 99.94%) 80. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 81. (0.00093) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0296 -0.0037 -0.0239 82. (0.00007) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00005) RY*( 3) H 10 s( 0.06%)p99.99( 99.94%) 84. (0.00000) RY*( 4) H 10 s( 0.11%)p99.99( 99.89%) 85. (0.00347) RY*( 1) C 11 s( 2.43%)p35.94( 87.24%)d 4.26( 10.33%) 0.0000 -0.0070 0.1556 0.0046 -0.0155 -0.8843 0.0039 0.1632 0.0060 0.2520 0.1418 0.2182 -0.0094 0.1611 -0.0980 86. (0.00295) RY*( 2) C 11 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0216 0.7852 -0.0141 -0.5097 -0.0166 0.0109 -0.1425 0.1599 0.2769 87. (0.00109) RY*( 3) C 11 s( 35.18%)p 1.83( 64.36%)d 0.01( 0.46%) 0.0000 0.0001 0.5931 -0.0065 -0.0171 0.3646 -0.0256 0.3882 -0.0395 0.5979 0.0232 0.0356 0.0401 0.0349 0.0005 88. (0.00032) RY*( 4) C 11 s( 49.37%)p 0.47( 23.34%)d 0.55( 27.29%) 0.0000 0.0052 0.6772 0.1873 0.0115 -0.1966 0.0058 -0.2402 0.0090 -0.3699 -0.1547 -0.2381 0.2020 -0.2828 0.2674 89. (0.00012) RY*( 5) C 11 s( 7.64%)p 2.59( 19.82%)d 9.49( 72.54%) 0.0000 0.0053 0.2758 0.0178 -0.0023 0.2073 0.0084 -0.2143 0.0129 -0.3302 0.4443 0.6841 0.0051 0.2133 -0.1207 90. (0.00002) RY*( 6) C 11 s( 5.26%)p 0.71( 3.73%)d17.30( 91.01%) 91. (0.00001) RY*( 7) C 11 s( 3.64%)p 1.05( 3.81%)d25.44( 92.56%) 92. (0.00002) RY*( 8) C 11 s( 8.77%)p 0.65( 5.71%)d 9.75( 85.52%) 93. (0.00001) RY*( 9) C 11 s( 0.40%)p 4.59( 1.83%)d99.99( 97.77%) 94. (0.00000) RY*(10) C 11 s( 87.25%)p 0.03( 2.82%)d 0.11( 9.93%) 95. (0.00093) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 0.0215 -0.0110 96. (0.00007) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 97. (0.00005) RY*( 3) H 12 s( 0.06%)p99.99( 99.94%) 98. (0.00000) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 99. (0.00093) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) -0.0007 0.9993 -0.0295 -0.0188 0.0152 100. (0.00007) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 101. (0.00005) RY*( 3) H 13 s( 0.06%)p99.99( 99.94%) 102. (0.00000) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 103. (0.00141) RY*( 1) H 14 s( 99.62%)p 0.00( 0.38%) -0.0021 0.9981 0.0422 -0.0244 -0.0376 104. (0.00006) RY*( 2) H 14 s( 0.08%)p99.99( 99.92%) 105. (0.00006) RY*( 3) H 14 s( 0.21%)p99.99( 99.79%) 106. (0.00000) RY*( 4) H 14 s( 0.13%)p99.99( 99.87%) 107. (0.00112) RY*( 1)Cl 15 s( 8.09%)p 4.64( 37.52%)d 6.72( 54.38%) 0.0000 0.0000 0.0113 0.2842 0.0065 0.0000 0.0509 0.6104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6387 0.3687 108. (0.00010) RY*( 2)Cl 15 s( 67.44%)p 0.09( 5.88%)d 0.40( 26.68%) 109. (0.00000) RY*( 3)Cl 15 s( 24.51%)p 2.32( 56.76%)d 0.76( 18.72%) 110. (0.00001) RY*( 4)Cl 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 111. (0.00001) RY*( 5)Cl 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 112. (0.00001) RY*( 6)Cl 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 113. (0.00001) RY*( 7)Cl 15 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 114. (0.00000) RY*( 8)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 115. (0.00000) RY*( 9)Cl 15 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.02%) 116. (0.00000) RY*(10)Cl 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 117. (0.27068) BD*( 1) H 1 -Cl 15 ( 80.16%) 0.8953* H 1 s( 99.81%)p 0.00( 0.19%) 0.9978 -0.0491 -0.0436 0.0000 0.0000 ( 19.84%) -0.4454*Cl 15 s( 19.18%)p 4.20( 80.64%)d 0.01( 0.18%) 0.0000 0.0001 0.4379 -0.0095 0.0003 0.0001 0.8976 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0213 118. (0.01593) BD*( 1) N 2 - C 3 ( 36.56%) 0.6046* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) 0.0001 -0.5037 0.0091 0.0001 -0.2818 0.0024 -0.3707 -0.0077 0.7271 0.0150 -0.0062 0.0122 0.0097 0.0016 -0.0091 ( 63.44%) -0.7965* C 3 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) -0.0003 -0.4767 0.0257 -0.0021 0.2265 0.0210 0.3849 0.0143 -0.7548 -0.0280 -0.0071 0.0139 0.0246 0.0046 -0.0233 119. (0.01593) BD*( 1) N 2 - C 7 ( 36.56%) 0.6046* N 2 s( 25.39%)p 2.94( 74.58%)d 0.00( 0.04%) -0.0001 0.5038 -0.0091 -0.0001 0.2820 -0.0024 -0.8149 -0.0168 0.0426 0.0009 -0.0137 0.0007 -0.0013 -0.0111 -0.0074 ( 63.44%) -0.7965* C 7 s( 22.79%)p 3.38( 77.06%)d 0.01( 0.14%) 0.0003 0.4767 -0.0257 0.0021 -0.2267 -0.0210 0.8461 0.0314 -0.0442 -0.0016 -0.0156 0.0008 -0.0032 -0.0287 -0.0184 120. (0.01593) BD*( 1) N 2 - C 11 ( 36.56%) 0.6046* N 2 s( 25.38%)p 2.94( 74.58%)d 0.00( 0.04%) 0.0001 -0.5037 0.0091 0.0001 -0.2817 0.0024 -0.4444 -0.0092 -0.6845 -0.0141 -0.0074 -0.0115 -0.0110 0.0027 -0.0072 ( 63.44%) -0.7965* C 11 s( 22.79%)p 3.38( 77.07%)d 0.01( 0.14%) -0.0003 -0.4767 0.0257 -0.0021 0.2264 0.0210 0.4614 0.0171 0.7107 0.0263 -0.0085 -0.0130 -0.0278 0.0073 -0.0185 121. (0.01091) BD*( 1) C 3 - H 4 ( 38.30%) 0.6189* C 3 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 -0.5062 -0.0061 0.0005 -0.8601 0.0054 -0.0246 -0.0094 0.0476 0.0185 -0.0003 0.0005 -0.0003 -0.0201 0.0119 ( 61.70%) -0.7855* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 0.0216 0.0017 -0.0034 122. (0.00633) BD*( 1) C 3 - H 5 ( 37.13%) 0.6093* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3220 -0.0063 0.4613 -0.0189 0.6515 0.0038 -0.0085 -0.0114 -0.0167 0.0035 -0.0057 ( 62.87%) -0.7929* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0096 -0.0179 123. (0.00633) BD*( 1) C 3 - H 6 ( 37.13%) 0.6093* C 3 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3225 -0.0063 -0.7980 0.0080 0.0095 0.0176 0.0142 0.0002 -0.0021 0.0135 0.0116 ( 62.87%) -0.7929* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 0.0201 -0.0027 124. (0.01091) BD*( 1) C 7 - H 8 ( 38.30%) 0.6189* C 7 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 -0.5062 -0.0061 0.0005 -0.8602 0.0054 0.0533 0.0208 -0.0029 -0.0011 0.0005 0.0000 0.0000 -0.0204 0.0113 ( 61.70%) -0.7855* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 0.0216 -0.0038 0.0002 125. (0.00634) BD*( 1) C 7 - H 9 ( 37.13%) 0.6093* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3223 -0.0063 0.3337 0.0128 -0.7250 0.0145 -0.0056 0.0130 0.0111 -0.0013 -0.0141 ( 62.87%) -0.7929* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0107 0.0173 126. (0.00633) BD*( 1) C 7 - H 10 ( 37.13%) 0.6093* C 7 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3220 -0.0063 0.4073 0.0112 0.6865 -0.0157 -0.0069 -0.0123 -0.0135 0.0000 -0.0118 ( 62.87%) -0.7929* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0125 -0.0161 127. (0.00634) BD*( 1) C 11 - H 12 ( 37.13%) 0.6093* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3226 -0.0063 -0.7946 0.0061 0.0736 -0.0183 0.0141 -0.0017 0.0056 0.0131 0.0109 ( 62.87%) -0.7929* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 0.0203 0.0006 128. (0.00633) BD*( 1) C 11 - H 13 ( 37.13%) 0.6093* C 11 s( 25.82%)p 2.87( 74.13%)d 0.00( 0.05%) 0.0000 -0.5081 -0.0034 0.0004 0.3220 -0.0063 0.3910 -0.0192 -0.6959 -0.0019 -0.0072 0.0122 0.0156 0.0018 -0.0086 ( 62.87%) -0.7929* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0092 -0.0077 0.0188 129. (0.01091) BD*( 1) C 11 - H 14 ( 38.30%) 0.6189* C 11 s( 25.63%)p 2.90( 74.32%)d 0.00( 0.05%) 0.0000 -0.5062 -0.0061 0.0005 -0.8601 0.0054 -0.0296 -0.0113 -0.0448 -0.0174 -0.0003 -0.0005 0.0004 -0.0201 0.0118 ( 61.70%) -0.7855* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 0.0216 0.0021 0.0032 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 2 - C 3 148.8 57.4 147.6 53.6 2.3 -- -- -- 3. BD ( 1) N 2 - C 7 87.1 286.2 87.2 288.6 2.3 -- -- -- 4. BD ( 1) N 2 - C 11 36.3 61.9 37.3 58.4 2.3 -- -- -- 23. LP ( 1) N 2 -- -- 90.0 180.0 -- -- -- -- 25. LP ( 2)Cl 15 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3)Cl 15 -- -- 90.0 270.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Cl 15 /117. BD*( 1) H 1 -Cl 15 3.09 0.64 0.042 24. LP ( 1)Cl 15 / 27. RY*( 1) H 1 0.59 2.25 0.033 117. BD*( 1) H 1 -Cl 15 / 28. RY*( 2) H 1 1.71 2.20 0.149 117. BD*( 1) H 1 -Cl 15 /107. RY*( 1)Cl 15 6.77 0.54 0.146 from unit 1 to unit 2 1. BD ( 1) H 1 -Cl 15 / 36. RY*( 6) N 2 0.14 2.44 0.016 1. BD ( 1) H 1 -Cl 15 / 39. RY*( 9) N 2 0.17 2.27 0.017 1. BD ( 1) H 1 -Cl 15 / 43. RY*( 3) C 3 0.08 1.26 0.009 1. BD ( 1) H 1 -Cl 15 / 65. RY*( 3) C 7 0.08 1.26 0.009 1. BD ( 1) H 1 -Cl 15 / 87. RY*( 3) C 11 0.08 1.26 0.009 1. BD ( 1) H 1 -Cl 15 /118. BD*( 1) N 2 - C 3 0.40 0.75 0.016 1. BD ( 1) H 1 -Cl 15 /119. BD*( 1) N 2 - C 7 0.40 0.75 0.016 1. BD ( 1) H 1 -Cl 15 /120. BD*( 1) N 2 - C 11 0.40 0.75 0.016 1. BD ( 1) H 1 -Cl 15 /122. BD*( 1) C 3 - H 5 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /123. BD*( 1) C 3 - H 6 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /125. BD*( 1) C 7 - H 9 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /126. BD*( 1) C 7 - H 10 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /127. BD*( 1) C 11 - H 12 0.07 0.91 0.007 1. BD ( 1) H 1 -Cl 15 /128. BD*( 1) C 11 - H 13 0.07 0.91 0.007 25. LP ( 2)Cl 15 / 33. RY*( 3) N 2 0.10 1.37 0.010 25. LP ( 2)Cl 15 / 41. RY*( 1) C 3 0.06 1.07 0.007 25. LP ( 2)Cl 15 / 85. RY*( 1) C 11 0.05 1.07 0.007 25. LP ( 2)Cl 15 /121. BD*( 1) C 3 - H 4 0.11 0.64 0.007 25. LP ( 2)Cl 15 /129. BD*( 1) C 11 - H 14 0.10 0.64 0.007 26. LP ( 3)Cl 15 / 32. RY*( 2) N 2 0.10 1.37 0.010 26. LP ( 3)Cl 15 / 63. RY*( 1) C 7 0.08 1.07 0.008 26. LP ( 3)Cl 15 /124. BD*( 1) C 7 - H 8 0.14 0.64 0.008 117. BD*( 1) H 1 -Cl 15 / 31. RY*( 1) N 2 0.09 1.36 0.027 117. BD*( 1) H 1 -Cl 15 / 36. RY*( 6) N 2 0.34 1.81 0.060 117. BD*( 1) H 1 -Cl 15 / 39. RY*( 9) N 2 0.50 1.63 0.069 117. BD*( 1) H 1 -Cl 15 /118. BD*( 1) N 2 - C 3 0.48 0.12 0.018 117. BD*( 1) H 1 -Cl 15 /119. BD*( 1) N 2 - C 7 0.48 0.12 0.018 117. BD*( 1) H 1 -Cl 15 /120. BD*( 1) N 2 - C 11 0.48 0.12 0.018 117. BD*( 1) H 1 -Cl 15 /121. BD*( 1) C 3 - H 4 0.11 0.25 0.012 117. BD*( 1) H 1 -Cl 15 /122. BD*( 1) C 3 - H 5 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /123. BD*( 1) C 3 - H 6 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /124. BD*( 1) C 7 - H 8 0.11 0.25 0.012 117. BD*( 1) H 1 -Cl 15 /125. BD*( 1) C 7 - H 9 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /126. BD*( 1) C 7 - H 10 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /127. BD*( 1) C 11 - H 12 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /128. BD*( 1) C 11 - H 13 0.11 0.27 0.013 117. BD*( 1) H 1 -Cl 15 /129. BD*( 1) C 11 - H 14 0.11 0.25 0.012 from unit 2 to unit 1 2. BD ( 1) N 2 - C 3 / 30. RY*( 4) H 1 0.07 3.03 0.013 2. BD ( 1) N 2 - C 3 /117. BD*( 1) H 1 -Cl 15 5.69 0.90 0.068 3. BD ( 1) N 2 - C 7 / 29. RY*( 3) H 1 0.09 3.03 0.014 3. BD ( 1) N 2 - C 7 /117. BD*( 1) H 1 -Cl 15 5.69 0.90 0.068 4. BD ( 1) N 2 - C 11 / 30. RY*( 4) H 1 0.06 3.03 0.012 4. BD ( 1) N 2 - C 11 /117. BD*( 1) H 1 -Cl 15 5.69 0.90 0.068 5. BD ( 1) C 3 - H 4 /117. BD*( 1) H 1 -Cl 15 0.30 0.71 0.014 6. BD ( 1) C 3 - H 5 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 7. BD ( 1) C 3 - H 6 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 8. BD ( 1) C 7 - H 8 /117. BD*( 1) H 1 -Cl 15 0.30 0.71 0.014 9. BD ( 1) C 7 - H 9 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 10. BD ( 1) C 7 - H 10 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 11. BD ( 1) C 11 - H 12 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 12. BD ( 1) C 11 - H 13 /117. BD*( 1) H 1 -Cl 15 0.11 0.70 0.008 13. BD ( 1) C 11 - H 14 /117. BD*( 1) H 1 -Cl 15 0.30 0.71 0.014 14. CR ( 1) N 2 / 27. RY*( 1) H 1 0.30 15.72 0.061 14. CR ( 1) N 2 / 28. RY*( 2) H 1 0.16 16.61 0.045 14. CR ( 1) N 2 /117. BD*( 1) H 1 -Cl 15 7.06 14.41 0.306 15. CR ( 1) C 3 /117. BD*( 1) H 1 -Cl 15 0.13 10.28 0.036 16. CR ( 1) C 7 /117. BD*( 1) H 1 -Cl 15 0.13 10.28 0.036 17. CR ( 1) C 11 /117. BD*( 1) H 1 -Cl 15 0.13 10.28 0.036 23. LP ( 1) N 2 / 27. RY*( 1) H 1 11.74 1.87 0.144 23. LP ( 1) N 2 / 28. RY*( 2) H 1 0.31 2.76 0.028 23. LP ( 1) N 2 /107. RY*( 1)Cl 15 0.76 1.10 0.028 23. LP ( 1) N 2 /108. RY*( 2)Cl 15 0.20 1.59 0.017 23. LP ( 1) N 2 /117. BD*( 1) H 1 -Cl 15 163.03 0.56 0.274 within unit 2 2. BD ( 1) N 2 - C 3 / 64. RY*( 2) C 7 0.96 1.61 0.035 2. BD ( 1) N 2 - C 3 / 86. RY*( 2) C 11 0.96 1.61 0.035 2. BD ( 1) N 2 - C 3 /119. BD*( 1) N 2 - C 7 0.56 1.02 0.021 2. BD ( 1) N 2 - C 3 /120. BD*( 1) N 2 - C 11 0.56 1.02 0.021 2. BD ( 1) N 2 - C 3 /125. BD*( 1) C 7 - H 9 1.21 1.17 0.034 2. BD ( 1) N 2 - C 3 /128. BD*( 1) C 11 - H 13 1.21 1.17 0.034 3. BD ( 1) N 2 - C 7 / 42. RY*( 2) C 3 0.96 1.61 0.035 3. BD ( 1) N 2 - C 7 / 86. RY*( 2) C 11 0.96 1.61 0.035 3. BD ( 1) N 2 - C 7 /118. BD*( 1) N 2 - C 3 0.56 1.02 0.021 3. BD ( 1) N 2 - C 7 /120. BD*( 1) N 2 - C 11 0.56 1.02 0.021 3. BD ( 1) N 2 - C 7 /123. BD*( 1) C 3 - H 6 1.21 1.17 0.034 3. BD ( 1) N 2 - C 7 /127. BD*( 1) C 11 - H 12 1.21 1.17 0.034 4. BD ( 1) N 2 - C 11 / 42. RY*( 2) C 3 0.96 1.61 0.035 4. BD ( 1) N 2 - C 11 / 64. RY*( 2) C 7 0.96 1.61 0.035 4. BD ( 1) N 2 - C 11 /118. BD*( 1) N 2 - C 3 0.56 1.02 0.021 4. BD ( 1) N 2 - C 11 /119. BD*( 1) N 2 - C 7 0.56 1.02 0.021 4. BD ( 1) N 2 - C 11 /122. BD*( 1) C 3 - H 5 1.21 1.17 0.034 4. BD ( 1) N 2 - C 11 /126. BD*( 1) C 7 - H 10 1.21 1.17 0.034 6. BD ( 1) C 3 - H 5 /120. BD*( 1) N 2 - C 11 3.33 0.82 0.047 7. BD ( 1) C 3 - H 6 /119. BD*( 1) N 2 - C 7 3.33 0.82 0.047 9. BD ( 1) C 7 - H 9 /118. BD*( 1) N 2 - C 3 3.33 0.82 0.047 10. BD ( 1) C 7 - H 10 /120. BD*( 1) N 2 - C 11 3.33 0.82 0.047 11. BD ( 1) C 11 - H 12 /119. BD*( 1) N 2 - C 7 3.33 0.82 0.047 12. BD ( 1) C 11 - H 13 /118. BD*( 1) N 2 - C 3 3.33 0.82 0.047 14. CR ( 1) N 2 / 43. RY*( 3) C 3 1.21 15.03 0.120 14. CR ( 1) N 2 / 65. RY*( 3) C 7 1.21 15.03 0.120 14. CR ( 1) N 2 / 87. RY*( 3) C 11 1.21 15.03 0.120 15. CR ( 1) C 3 / 33. RY*( 3) N 2 0.52 11.27 0.068 16. CR ( 1) C 7 / 32. RY*( 2) N 2 0.67 11.27 0.077 23. LP ( 1) N 2 / 36. RY*( 6) N 2 0.54 2.37 0.035 23. LP ( 1) N 2 / 41. RY*( 1) C 3 1.07 1.25 0.036 23. LP ( 1) N 2 / 63. RY*( 1) C 7 1.07 1.25 0.036 23. LP ( 1) N 2 / 85. RY*( 1) C 11 1.07 1.25 0.036 23. LP ( 1) N 2 /118. BD*( 1) N 2 - C 3 0.52 0.68 0.018 23. LP ( 1) N 2 /119. BD*( 1) N 2 - C 7 0.52 0.68 0.018 23. LP ( 1) N 2 /120. BD*( 1) N 2 - C 11 0.52 0.68 0.018 23. LP ( 1) N 2 /121. BD*( 1) C 3 - H 4 3.03 0.82 0.048 23. LP ( 1) N 2 /122. BD*( 1) C 3 - H 5 0.64 0.84 0.022 23. LP ( 1) N 2 /123. BD*( 1) C 3 - H 6 0.64 0.84 0.022 23. LP ( 1) N 2 /124. BD*( 1) C 7 - H 8 3.03 0.82 0.048 23. LP ( 1) N 2 /125. BD*( 1) C 7 - H 9 0.64 0.84 0.022 23. LP ( 1) N 2 /126. BD*( 1) C 7 - H 10 0.64 0.84 0.022 23. LP ( 1) N 2 /127. BD*( 1) C 11 - H 12 0.64 0.84 0.022 23. LP ( 1) N 2 /128. BD*( 1) C 11 - H 13 0.64 0.84 0.022 23. LP ( 1) N 2 /129. BD*( 1) C 11 - H 14 3.03 0.82 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1) H 1 -Cl 15 1.99383 -0.47673 117(g),119(r),118(r),120(r) 39(r),36(r),43(r),65(r) 87(r),123(r),127(r),122(r) 125(r),126(r),128(r) 18. CR ( 1)Cl 15 2.00000 -100.48836 19. CR ( 2)Cl 15 1.99995 -10.01208 20. CR ( 3)Cl 15 1.99997 -7.09405 21. CR ( 4)Cl 15 2.00000 -7.09123 22. CR ( 5)Cl 15 2.00000 -7.09123 24. LP ( 1)Cl 15 1.99845 -0.78650 27(v) 25. LP ( 2)Cl 15 1.99561 -0.22651 121(r),33(r),129(r),41(r) 85(r) 26. LP ( 3)Cl 15 1.99561 -0.22651 124(r),32(r),63(r) 27. RY*( 1) H 1 0.00764 1.46356 28. RY*( 2) H 1 0.00069 2.35726 29. RY*( 3) H 1 0.00025 2.28515 30. RY*( 4) H 1 0.00025 2.28512 107. RY*( 1)Cl 15 0.00112 0.69614 108. RY*( 2)Cl 15 0.00010 1.17980 109. RY*( 3)Cl 15 0.00000 0.64737 110. RY*( 4)Cl 15 0.00001 0.56056 111. RY*( 5)Cl 15 0.00001 0.56056 112. RY*( 6)Cl 15 0.00001 0.97671 113. RY*( 7)Cl 15 0.00001 0.97671 114. RY*( 8)Cl 15 0.00000 0.98293 115. RY*( 9)Cl 15 0.00000 4.33291 116. RY*( 10)Cl 15 0.00000 0.98293 117. BD*( 1) H 1 -Cl 15 0.27068 0.15847 107(g),28(g),39(r),119(r) 118(r),120(r),36(r),123(r) 127(r),125(r),122(r),126(r) 128(r),121(r),129(r),124(r) 31(r) ------------------------------- Total Lewis 17.98341 ( 98.4627%) Valence non-Lewis 0.27068 ( 1.4820%) Rydberg non-Lewis 0.01009 ( 0.0553%) ------------------------------- Total unit 1 18.26418 (100.0000%) Charge unit 1 -0.26418 Molecular unit 2 (C3H9N) 2. BD ( 1) N 2 - C 3 1.98787 -0.74148 117(r),125(v),128(v),64(v) 86(v),119(g),120(g),30(r) 3. BD ( 1) N 2 - C 7 1.98788 -0.74151 117(r),123(v),127(v),42(v) 86(v),118(g),120(g),29(r) 4. BD ( 1) N 2 - C 11 1.98787 -0.74148 117(r),122(v),126(v),64(v) 42(v),118(g),119(g),30(r) 5. BD ( 1) C 3 - H 4 1.99486 -0.55170 117(r) 6. BD ( 1) C 3 - H 5 1.99072 -0.54645 120(v),117(r) 7. BD ( 1) C 3 - H 6 1.99072 -0.54644 119(v),117(r) 8. BD ( 1) C 7 - H 8 1.99486 -0.55170 117(r) 9. BD ( 1) C 7 - H 9 1.99072 -0.54645 118(v),117(r) 10. BD ( 1) C 7 - H 10 1.99072 -0.54645 120(v),117(r) 11. BD ( 1) C 11 - H 12 1.99072 -0.54644 119(v),117(r) 12. BD ( 1) C 11 - H 13 1.99072 -0.54645 118(v),117(r) 13. BD ( 1) C 11 - H 14 1.99486 -0.55170 117(r) 14. CR ( 1) N 2 1.99950 -14.25469 117(r),65(v),43(v),87(v) 27(r),28(r) 15. CR ( 1) C 3 1.99948 -10.12634 33(v),117(r) 16. CR ( 1) C 7 1.99948 -10.12634 32(v),117(r) 17. CR ( 1) C 11 1.99948 -10.12633 117(r) 23. LP ( 1) N 2 1.68673 -0.40636 117(r),27(r),124(v),121(v) 129(v),63(v),41(v),85(v) 107(r),127(v),123(v),125(v) 126(v),122(v),128(v),36(g) 118(g),120(g),119(g),28(r) 108(r) 31. RY*( 1) N 2 0.00119 1.51436 32. RY*( 2) N 2 0.00088 1.14449 33. RY*( 3) N 2 0.00088 1.14485 34. RY*( 4) N 2 0.00051 1.93211 35. RY*( 5) N 2 0.00051 1.93230 36. RY*( 6) N 2 0.00034 1.96477 37. RY*( 7) N 2 0.00028 2.10171 38. RY*( 8) N 2 0.00028 2.10156 39. RY*( 9) N 2 0.00023 1.79294 40. RY*( 10) N 2 0.00000 3.79343 41. RY*( 1) C 3 0.00347 0.84058 42. RY*( 2) C 3 0.00295 0.86446 43. RY*( 3) C 3 0.00109 0.77859 44. RY*( 4) C 3 0.00032 1.47743 45. RY*( 5) C 3 0.00012 1.80408 46. RY*( 6) C 3 0.00002 2.24404 47. RY*( 7) C 3 0.00002 2.19195 48. RY*( 8) C 3 0.00002 2.26951 49. RY*( 9) C 3 0.00001 2.34335 50. RY*( 10) C 3 0.00000 3.81697 51. RY*( 1) H 4 0.00141 0.61315 52. RY*( 2) H 4 0.00007 2.31798 53. RY*( 3) H 4 0.00005 2.27319 54. RY*( 4) H 4 0.00000 2.94243 55. RY*( 1) H 5 0.00093 0.61534 56. RY*( 2) H 5 0.00007 2.31405 57. RY*( 3) H 5 0.00005 2.31910 58. RY*( 4) H 5 0.00000 2.92187 59. RY*( 1) H 6 0.00093 0.61535 60. RY*( 2) H 6 0.00007 2.31406 61. RY*( 3) H 6 0.00005 2.31913 62. RY*( 4) H 6 0.00000 2.92185 63. RY*( 1) C 7 0.00347 0.84056 64. RY*( 2) C 7 0.00295 0.86446 65. RY*( 3) C 7 0.00109 0.77852 66. RY*( 4) C 7 0.00032 1.47744 67. RY*( 5) C 7 0.00012 1.80411 68. RY*( 6) C 7 0.00002 2.08956 69. RY*( 7) C 7 0.00002 2.48522 70. RY*( 8) C 7 0.00002 2.23869 71. RY*( 9) C 7 0.00001 2.23465 72. RY*( 10) C 7 0.00000 3.81765 73. RY*( 1) H 8 0.00141 0.61315 74. RY*( 2) H 8 0.00007 2.31799 75. RY*( 3) H 8 0.00005 2.27318 76. RY*( 4) H 8 0.00000 2.94242 77. RY*( 1) H 9 0.00093 0.61535 78. RY*( 2) H 9 0.00007 2.31405 79. RY*( 3) H 9 0.00005 2.31912 80. RY*( 4) H 9 0.00000 2.92185 81. RY*( 1) H 10 0.00093 0.61534 82. RY*( 2) H 10 0.00007 2.31405 83. RY*( 3) H 10 0.00005 2.31909 84. RY*( 4) H 10 0.00000 2.92188 85. RY*( 1) C 11 0.00347 0.84055 86. RY*( 2) C 11 0.00295 0.86446 87. RY*( 3) C 11 0.00109 0.77860 88. RY*( 4) C 11 0.00032 1.47743 89. RY*( 5) C 11 0.00012 1.80411 90. RY*( 6) C 11 0.00002 2.26195 91. RY*( 7) C 11 0.00001 2.21413 92. RY*( 8) C 11 0.00002 2.21755 93. RY*( 9) C 11 0.00001 2.35432 94. RY*( 10) C 11 0.00000 3.81788 95. RY*( 1) H 12 0.00093 0.61536 96. RY*( 2) H 12 0.00007 2.31407 97. RY*( 3) H 12 0.00005 2.31915 98. RY*( 4) H 12 0.00000 2.92183 99. RY*( 1) H 13 0.00093 0.61535 100. RY*( 2) H 13 0.00007 2.31405 101. RY*( 3) H 13 0.00005 2.31910 102. RY*( 4) H 13 0.00000 2.92187 103. RY*( 1) H 14 0.00141 0.61315 104. RY*( 2) H 14 0.00006 2.30521 105. RY*( 3) H 14 0.00006 2.28596 106. RY*( 4) H 14 0.00000 2.94244 118. BD*( 1) N 2 - C 3 0.01593 0.27798 119. BD*( 1) N 2 - C 7 0.01593 0.27801 120. BD*( 1) N 2 - C 11 0.01593 0.27798 121. BD*( 1) C 3 - H 4 0.01091 0.41137 122. BD*( 1) C 3 - H 5 0.00633 0.43247 123. BD*( 1) C 3 - H 6 0.00633 0.43247 124. BD*( 1) C 7 - H 8 0.01091 0.41136 125. BD*( 1) C 7 - H 9 0.00634 0.43246 126. BD*( 1) C 7 - H 10 0.00633 0.43247 127. BD*( 1) C 11 - H 12 0.00634 0.43247 128. BD*( 1) C 11 - H 13 0.00633 0.43247 129. BD*( 1) C 11 - H 14 0.01091 0.41137 ------------------------------- Total Lewis 33.57716 ( 99.5297%) Valence non-Lewis 0.11855 ( 0.3514%) Rydberg non-Lewis 0.04011 ( 0.1189%) ------------------------------- Total unit 2 33.73581 (100.0000%) Charge unit 2 0.26419 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6779 -4.1565 -0.0016 -0.0006 0.0006 3.4405 Low frequencies --- 80.7176 80.9979 181.1735 Diagonal vibrational polarizability: 156.6644720 16.3884159 16.3229559 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 80.7173 80.9959 181.1734 Red. masses -- 2.5937 2.5994 1.0122 Frc consts -- 0.0100 0.0100 0.0196 IR Inten -- 3.7427 3.7433 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.17 0.09 0.00 0.09 -0.17 0.00 0.00 0.00 2 7 0.00 0.10 0.05 0.00 0.05 -0.10 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.25 0.02 -0.04 0.00 -0.01 -0.01 4 1 0.00 -0.21 -0.11 0.26 -0.07 0.13 0.00 -0.31 -0.16 5 1 -0.24 0.14 0.06 0.34 0.05 -0.11 -0.28 0.17 0.01 6 1 0.23 0.13 0.08 0.35 0.06 -0.10 0.28 0.11 0.13 7 6 -0.21 0.04 0.02 -0.13 0.02 -0.03 0.00 0.00 0.01 8 1 -0.23 -0.13 -0.12 -0.14 -0.07 0.21 0.00 0.02 0.34 9 1 -0.18 0.11 0.07 -0.37 0.05 -0.13 -0.28 -0.07 -0.15 10 1 -0.41 0.10 0.07 0.02 0.06 -0.13 0.28 0.06 -0.16 11 6 0.22 0.04 0.02 -0.12 0.02 -0.04 0.00 0.01 -0.01 12 1 0.41 0.12 0.04 0.03 0.07 -0.13 -0.28 -0.09 0.14 13 1 0.19 0.12 0.05 -0.37 0.08 -0.11 0.28 -0.17 0.03 14 1 0.23 -0.17 -0.05 -0.13 -0.13 0.17 0.00 0.29 -0.19 15 17 0.00 -0.09 -0.05 0.00 -0.05 0.09 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 226.6474 227.5865 254.7182 Red. masses -- 1.1259 1.1248 4.5095 Frc consts -- 0.0341 0.0343 0.1724 IR Inten -- 0.0012 0.0007 26.9883 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.01 0.00 -0.01 0.02 0.07 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.03 0.01 -0.07 0.01 -0.02 -0.19 0.02 -0.04 4 1 -0.01 0.44 0.21 -0.08 0.00 -0.11 -0.21 0.11 -0.22 5 1 0.37 -0.19 -0.02 -0.15 0.02 0.01 -0.29 -0.01 0.03 6 1 -0.39 -0.13 -0.14 -0.07 0.01 0.02 -0.28 -0.02 0.02 7 6 -0.06 -0.02 0.02 0.04 0.01 0.03 -0.19 -0.05 0.00 8 1 -0.07 -0.06 0.29 0.05 0.08 0.40 -0.21 -0.25 0.01 9 1 -0.32 -0.04 -0.11 -0.25 -0.07 -0.15 -0.28 0.03 0.00 10 1 0.14 0.04 -0.11 0.38 0.05 -0.15 -0.29 0.03 0.00 11 6 0.07 0.00 -0.02 0.03 -0.03 0.01 -0.19 0.03 0.04 12 1 -0.06 -0.04 0.07 0.40 0.11 -0.14 -0.29 -0.02 -0.02 13 1 0.26 -0.08 0.02 -0.31 0.18 -0.04 -0.29 -0.01 -0.02 14 1 0.07 0.13 -0.19 0.03 -0.40 0.21 -0.21 0.14 0.21 15 17 0.00 -0.01 0.00 0.00 0.00 -0.01 0.26 0.00 0.00 7 8 9 A A A Frequencies -- 412.4666 412.5293 489.8692 Red. masses -- 2.1429 2.1426 2.7416 Frc consts -- 0.2148 0.2148 0.3876 IR Inten -- 0.1648 0.1648 179.2775 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.10 0.00 -0.10 -0.05 0.45 0.00 0.00 2 7 0.00 -0.05 0.11 0.00 -0.11 -0.05 0.26 0.00 0.00 3 6 0.00 -0.06 0.13 0.00 0.17 0.09 0.01 0.06 -0.12 4 1 0.01 -0.08 0.16 0.00 0.16 0.08 -0.03 0.19 -0.37 5 1 0.03 -0.05 0.11 -0.06 0.48 -0.10 -0.16 0.01 0.00 6 1 0.03 -0.06 0.11 0.06 0.21 0.45 -0.16 0.00 0.00 7 6 0.00 -0.08 -0.16 0.00 -0.12 0.10 0.01 -0.13 0.01 8 1 0.00 -0.10 -0.15 -0.01 -0.15 0.10 -0.03 -0.42 0.02 9 1 -0.06 -0.34 -0.32 0.01 0.06 0.19 -0.16 0.00 -0.01 10 1 0.04 0.19 -0.35 -0.05 -0.25 0.21 -0.16 0.00 0.01 11 6 0.00 0.18 -0.03 0.00 0.01 -0.16 0.01 0.07 0.11 12 1 0.04 0.17 -0.35 0.05 0.02 -0.32 -0.16 0.00 0.01 13 1 -0.06 0.46 0.09 -0.01 0.19 -0.07 -0.16 0.01 0.00 14 1 0.00 0.18 -0.01 0.01 -0.01 -0.18 -0.03 0.23 0.35 15 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 10 11 12 A A A Frequencies -- 826.3067 943.6857 1028.8167 Red. masses -- 3.1892 1.0500 2.3485 Frc consts -- 1.2830 0.5509 1.4646 IR Inten -- 378.2666 3340.8954 19.0219 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.00 0.00 0.91 0.00 0.00 0.00 -0.08 0.12 2 7 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.17 3 6 -0.02 -0.10 0.19 -0.02 -0.01 0.03 0.08 0.08 -0.17 4 1 -0.04 0.06 -0.12 -0.02 -0.10 0.20 0.07 0.14 -0.24 5 1 -0.15 -0.12 0.27 -0.01 -0.03 0.05 -0.01 0.07 -0.12 6 1 -0.15 -0.15 0.25 -0.01 -0.02 0.05 -0.03 0.03 -0.03 7 6 -0.02 0.22 -0.01 -0.02 0.03 0.00 -0.05 0.11 0.07 8 1 -0.04 -0.13 0.01 -0.02 0.22 -0.01 -0.04 0.16 -0.14 9 1 -0.15 0.29 -0.03 -0.01 0.06 0.01 0.08 -0.32 -0.07 10 1 -0.15 0.30 0.00 -0.01 0.06 -0.01 -0.06 0.42 -0.11 11 6 -0.02 -0.12 -0.18 -0.02 -0.02 -0.03 -0.03 -0.12 -0.02 12 1 -0.15 -0.18 -0.24 -0.01 -0.02 -0.05 -0.07 -0.16 -0.43 13 1 -0.15 -0.15 -0.26 -0.01 -0.04 -0.04 0.09 0.29 0.26 14 1 -0.04 0.07 0.11 -0.02 -0.12 -0.19 -0.03 0.06 -0.18 15 17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1028.8597 1076.9019 1086.5314 Red. masses -- 2.3481 1.2023 1.2109 Frc consts -- 1.4645 0.8215 0.8423 IR Inten -- 19.0201 0.0002 0.0872 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.12 0.08 0.00 0.00 0.00 0.00 0.26 -0.20 2 7 0.00 0.17 0.11 0.00 0.00 0.00 0.00 0.03 -0.02 3 6 0.01 0.09 0.03 0.00 -0.07 -0.04 0.08 -0.02 0.05 4 1 0.01 -0.13 -0.10 0.00 0.15 0.08 0.03 0.24 -0.44 5 1 -0.09 -0.30 0.34 0.06 0.26 -0.28 -0.24 -0.03 0.21 6 1 0.08 0.11 -0.46 -0.05 -0.08 0.37 -0.25 -0.15 0.17 7 6 0.06 -0.15 0.06 0.00 0.00 0.08 -0.07 -0.05 0.00 8 1 0.05 -0.23 -0.08 0.00 -0.01 -0.17 -0.03 0.46 -0.04 9 1 0.03 -0.34 -0.04 0.05 -0.37 -0.08 0.23 -0.20 0.06 10 1 -0.07 0.19 -0.08 -0.06 0.36 -0.12 0.22 -0.18 -0.05 11 6 -0.07 -0.06 -0.16 0.00 0.06 -0.04 -0.01 0.00 0.00 12 1 0.05 0.02 0.11 0.05 0.12 0.36 0.02 0.02 0.00 13 1 -0.02 -0.18 -0.20 -0.06 -0.29 -0.25 0.03 0.02 0.02 14 1 -0.06 -0.20 -0.18 0.00 -0.15 0.10 0.00 0.00 -0.06 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1086.6337 1277.4221 1277.4392 Red. masses -- 1.2111 1.7418 1.7419 Frc consts -- 0.8425 1.6747 1.6748 IR Inten -- 0.0890 0.0725 0.0722 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.26 0.00 0.26 0.37 0.00 0.37 -0.26 2 7 0.00 0.02 0.03 0.00 0.09 0.14 0.00 0.14 -0.09 3 6 -0.04 0.01 -0.02 0.03 -0.09 -0.07 -0.06 -0.08 0.02 4 1 -0.02 -0.08 0.22 0.02 0.29 0.05 -0.05 0.07 0.21 5 1 0.12 0.03 -0.11 -0.04 0.24 -0.26 0.05 0.13 -0.18 6 1 0.11 0.07 -0.06 -0.02 -0.09 0.37 0.06 -0.02 0.17 7 6 -0.05 -0.03 0.00 0.03 -0.04 -0.11 0.05 -0.05 0.07 8 1 -0.02 0.32 0.01 0.03 -0.08 0.28 0.04 -0.16 -0.16 9 1 0.15 -0.12 0.05 -0.03 0.36 0.06 -0.06 -0.19 -0.06 10 1 0.16 -0.14 -0.02 -0.04 -0.32 0.11 -0.05 0.24 -0.06 11 6 0.09 -0.03 -0.05 -0.06 -0.03 -0.05 0.00 -0.10 0.07 12 1 -0.27 -0.18 -0.16 0.06 0.02 0.01 0.01 -0.13 -0.39 13 1 -0.27 -0.07 -0.23 0.06 0.02 0.04 -0.01 0.31 0.28 14 1 0.04 0.31 0.47 -0.05 -0.09 -0.15 0.00 0.27 -0.17 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1291.0861 1430.1407 1430.1903 Red. masses -- 1.8186 1.2233 1.2233 Frc consts -- 1.7861 1.4741 1.4743 IR Inten -- 248.6422 6.8314 6.8386 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.00 0.00 0.00 0.74 0.57 0.00 -0.57 0.74 2 7 0.19 0.00 0.00 0.00 -0.09 -0.07 0.00 0.07 -0.09 3 6 -0.10 0.00 -0.01 0.01 0.03 0.02 0.04 -0.02 0.02 4 1 -0.06 -0.14 0.27 0.01 -0.11 -0.07 0.03 0.05 -0.05 5 1 0.26 -0.01 -0.18 0.03 -0.04 0.05 -0.11 0.09 0.02 6 1 0.26 0.15 -0.10 -0.07 -0.01 -0.08 -0.09 -0.07 -0.03 7 6 -0.10 -0.01 0.00 0.03 0.02 0.02 -0.03 -0.02 0.03 8 1 -0.06 0.30 -0.02 0.02 -0.06 -0.09 -0.02 0.04 -0.11 9 1 0.26 -0.15 0.10 -0.11 -0.05 -0.08 0.03 -0.04 0.04 10 1 0.26 -0.16 -0.08 -0.04 0.04 0.04 0.10 0.05 -0.08 11 6 -0.10 0.00 0.01 -0.04 0.03 0.02 -0.01 -0.02 0.03 12 1 0.26 0.16 0.08 0.08 0.07 -0.03 0.08 0.01 -0.08 13 1 0.26 0.01 0.18 0.11 -0.09 0.03 -0.01 0.03 0.05 14 1 -0.06 -0.16 -0.25 -0.03 -0.07 -0.03 -0.01 0.10 -0.09 15 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1450.3254 1450.4327 1488.5509 Red. masses -- 1.1552 1.1552 1.0443 Frc consts -- 1.4317 1.4318 1.3634 IR Inten -- 0.6738 0.6715 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 3 6 -0.02 -0.03 0.07 0.02 0.02 -0.04 0.00 0.03 0.02 4 1 -0.05 0.17 -0.36 0.03 -0.14 0.21 0.00 -0.37 -0.19 5 1 0.20 0.24 -0.24 -0.11 -0.16 0.15 0.25 0.02 -0.12 6 1 0.18 0.05 -0.34 -0.13 -0.03 0.21 -0.26 -0.08 0.08 7 6 0.03 -0.08 0.00 0.01 -0.04 0.01 0.00 0.00 -0.03 8 1 0.05 0.42 -0.01 0.03 0.22 -0.04 0.00 0.02 0.42 9 1 -0.19 0.35 0.10 -0.12 0.18 0.05 0.25 -0.11 0.04 10 1 -0.20 0.33 -0.13 -0.09 0.18 -0.08 -0.25 0.11 0.03 11 6 0.00 0.00 0.00 -0.03 -0.05 -0.07 0.00 -0.03 0.02 12 1 -0.01 0.00 0.02 0.22 0.10 0.39 0.25 0.09 0.08 13 1 0.02 0.01 0.01 0.22 0.32 0.25 -0.25 -0.03 -0.11 14 1 0.00 -0.01 0.03 -0.06 0.26 0.40 0.00 0.35 -0.23 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1500.0064 1500.1512 1514.0099 Red. masses -- 1.0343 1.0343 1.1558 Frc consts -- 1.3711 1.3713 1.5609 IR Inten -- 3.5183 3.5230 60.2932 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 -0.09 0.00 0.09 0.11 0.17 0.00 0.00 2 7 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.03 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.06 4 1 0.04 -0.17 0.22 -0.02 -0.05 -0.16 -0.03 0.07 -0.15 5 1 -0.26 0.36 -0.10 0.20 -0.15 0.00 0.00 0.33 -0.19 6 1 -0.33 -0.15 -0.33 0.06 0.04 0.18 0.00 -0.04 -0.38 7 6 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.07 0.00 8 1 -0.03 -0.24 0.09 -0.02 -0.18 -0.10 -0.03 -0.17 0.00 9 1 0.31 0.20 0.24 0.13 0.19 0.16 0.00 -0.33 -0.19 10 1 0.21 0.22 -0.25 0.25 0.11 -0.19 0.01 -0.31 0.22 11 6 0.00 0.01 0.00 0.04 -0.01 -0.01 0.00 -0.04 -0.06 12 1 -0.05 -0.02 -0.06 -0.33 -0.12 0.38 0.00 0.00 0.38 13 1 0.11 -0.03 0.03 -0.31 0.39 0.06 0.00 0.35 0.16 14 1 0.00 -0.09 0.10 0.04 -0.18 -0.24 -0.03 0.09 0.14 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1518.4582 1518.5739 1538.9590 Red. masses -- 1.0625 1.0625 1.0839 Frc consts -- 1.4434 1.4435 1.5125 IR Inten -- 19.5511 19.5263 408.4854 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.09 0.05 0.00 -0.04 0.09 -0.21 0.00 0.00 2 7 0.00 -0.05 -0.02 0.00 0.02 -0.05 0.05 0.00 0.00 3 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 4 1 0.00 0.48 0.24 -0.01 0.03 -0.04 0.05 -0.17 0.33 5 1 -0.35 -0.06 0.20 0.05 -0.09 0.04 -0.26 0.15 0.01 6 1 0.35 0.12 -0.17 0.07 0.03 0.09 -0.26 -0.10 -0.12 7 6 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.02 -0.03 0.00 8 1 -0.01 -0.03 0.26 0.01 0.04 0.47 0.05 0.37 -0.02 9 1 0.22 -0.04 0.08 0.28 -0.22 0.01 -0.26 -0.07 -0.14 10 1 -0.12 0.16 -0.05 -0.34 0.15 0.06 -0.26 -0.05 0.15 11 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.02 0.01 0.02 12 1 0.13 0.06 0.17 -0.33 -0.13 -0.08 -0.26 -0.09 0.13 13 1 -0.23 0.04 -0.08 0.27 0.12 0.18 -0.26 0.15 -0.03 14 1 0.01 0.21 -0.18 0.01 -0.40 0.23 0.05 -0.20 -0.31 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3051.9435 3052.0067 3060.0221 Red. masses -- 1.0370 1.0370 1.0389 Frc consts -- 5.6911 5.6913 5.7318 IR Inten -- 14.3484 14.3458 24.2916 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.02 4 1 0.57 0.02 -0.03 -0.31 -0.01 0.02 0.46 0.02 -0.03 5 1 -0.12 -0.16 -0.23 0.06 0.08 0.12 -0.09 -0.13 -0.18 6 1 -0.12 0.28 0.00 0.07 -0.16 0.00 -0.09 0.22 -0.01 7 6 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 8 1 -0.55 0.04 0.00 -0.35 0.02 0.00 0.46 -0.04 0.00 9 1 0.12 0.11 -0.24 0.08 0.07 -0.16 -0.09 -0.10 0.20 10 1 0.12 0.14 0.23 0.07 0.09 0.14 -0.09 -0.12 -0.19 11 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 12 1 0.01 -0.02 0.00 -0.14 0.32 -0.03 -0.10 0.22 -0.02 13 1 0.00 0.00 0.00 -0.14 -0.15 0.28 -0.10 -0.11 0.20 14 1 -0.02 0.00 0.00 0.65 0.02 0.04 0.46 0.02 0.03 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3142.7759 3142.8107 3144.6797 Red. masses -- 1.1001 1.1002 1.0993 Frc consts -- 6.4022 6.4024 6.4049 IR Inten -- 1.2922 1.2910 23.8227 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.01 0.02 0.05 -0.01 0.02 -0.05 0.01 -0.02 4 1 -0.33 -0.01 0.02 -0.34 -0.01 0.02 0.33 0.01 -0.02 5 1 -0.12 -0.19 -0.26 -0.11 -0.17 -0.24 0.12 0.18 0.25 6 1 -0.11 0.29 0.00 -0.13 0.33 0.00 0.12 -0.31 0.00 7 6 -0.07 -0.03 0.00 0.02 0.01 0.00 -0.05 -0.02 0.00 8 1 0.46 -0.03 0.00 -0.12 0.01 0.00 0.33 -0.03 0.00 9 1 0.16 0.17 -0.38 -0.05 -0.06 0.12 0.12 0.13 -0.28 10 1 0.16 0.22 0.37 -0.03 -0.04 -0.08 0.12 0.16 0.26 11 6 0.02 0.00 -0.01 -0.06 0.02 0.02 -0.05 0.01 0.02 12 1 -0.03 0.09 -0.01 0.16 -0.42 0.04 0.12 -0.31 0.03 13 1 -0.05 -0.07 0.12 0.15 0.20 -0.36 0.12 0.16 -0.28 14 1 -0.13 0.00 -0.01 0.45 0.02 0.03 0.34 0.02 0.02 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3166.9523 3170.3869 3170.4168 Red. masses -- 1.1060 1.1058 1.1058 Frc consts -- 6.5357 6.5488 6.5490 IR Inten -- 0.0003 8.1045 8.0993 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 -0.03 0.00 -0.07 -0.03 0.00 -0.01 -0.01 4 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 5 1 0.16 0.21 0.31 0.22 0.29 0.43 0.04 0.05 0.07 6 1 -0.16 0.38 -0.01 -0.22 0.52 -0.01 -0.02 0.04 0.00 7 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.07 8 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 0.16 0.16 -0.34 -0.08 -0.08 0.17 -0.21 -0.21 0.45 10 1 -0.16 -0.20 -0.32 0.10 0.12 0.20 0.20 0.25 0.41 11 6 0.00 0.05 -0.03 0.00 -0.04 0.02 0.00 0.05 -0.03 12 1 0.16 -0.37 0.03 -0.14 0.34 -0.02 0.17 -0.41 0.03 13 1 -0.16 -0.18 0.33 0.13 0.14 -0.26 -0.18 -0.21 0.39 14 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 17 and mass 34.96885 Molecular mass: 95.05018 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 378.91391 999.85388 999.85797 X 1.00000 -0.00001 0.00000 Y 0.00001 0.99995 -0.01002 Z 0.00000 0.01002 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22858 0.08663 0.08663 Rotational constants (GHZ): 4.76293 1.80500 1.80500 Zero-point vibrational energy 345315.1 (Joules/Mol) 82.53229 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.13 116.54 260.67 326.10 327.45 (Kelvin) 366.48 593.45 593.54 704.81 1188.87 1357.75 1480.24 1480.30 1549.42 1563.28 1563.42 1837.93 1837.95 1857.58 2057.65 2057.72 2086.69 2086.85 2141.69 2158.17 2158.38 2178.32 2184.72 2184.89 2214.22 4391.07 4391.16 4402.69 4521.75 4521.80 4524.49 4556.54 4561.48 4561.52 Zero-point correction= 0.131524 (Hartree/Particle) Thermal correction to Energy= 0.139193 Thermal correction to Enthalpy= 0.140137 Thermal correction to Gibbs Free Energy= 0.099289 Sum of electronic and zero-point Energies= -635.179603 Sum of electronic and thermal Energies= -635.171934 Sum of electronic and thermal Enthalpies= -635.170990 Sum of electronic and thermal Free Energies= -635.211837 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.345 25.239 85.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 27.429 Vibrational 85.567 19.277 18.976 Vibration 1 0.600 1.962 3.873 Vibration 2 0.600 1.962 3.867 Vibration 3 0.630 1.865 2.316 Vibration 4 0.650 1.800 1.905 Vibration 5 0.651 1.799 1.898 Vibration 6 0.665 1.755 1.698 Vibration 7 0.776 1.443 0.918 Vibration 8 0.776 1.443 0.918 Vibration 9 0.846 1.273 0.684 Q Log10(Q) Ln(Q) Total Bot 0.213819D-45 -45.669953 -105.158953 Total V=0 0.670876D+15 14.826642 34.139605 Vib (Bot) 0.266447D-58 -58.574390 -134.872517 Vib (Bot) 1 0.255113D+01 0.406733 0.936537 Vib (Bot) 2 0.254224D+01 0.405217 0.933047 Vib (Bot) 3 0.110816D+01 0.044602 0.102700 Vib (Bot) 4 0.870273D+00 -0.060344 -0.138948 Vib (Bot) 5 0.866331D+00 -0.062316 -0.143489 Vib (Bot) 6 0.764499D+00 -0.116623 -0.268535 Vib (Bot) 7 0.428143D+00 -0.368411 -0.848297 Vib (Bot) 8 0.428058D+00 -0.368497 -0.848496 Vib (Bot) 9 0.338508D+00 -0.470431 -1.083208 Vib (V=0) 0.835999D+02 1.922206 4.426042 Vib (V=0) 1 0.309967D+01 0.491315 1.131295 Vib (V=0) 2 0.309095D+01 0.490092 1.128477 Vib (V=0) 3 0.171574D+01 0.234451 0.539843 Vib (V=0) 4 0.150368D+01 0.177156 0.407916 Vib (V=0) 5 0.150026D+01 0.176168 0.405641 Vib (V=0) 6 0.141349D+01 0.150292 0.346060 Vib (V=0) 7 0.115826D+01 0.063806 0.146919 Vib (V=0) 8 0.115820D+01 0.063785 0.146871 Vib (V=0) 9 0.110381D+01 0.042895 0.098769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364236D+08 7.561383 17.410728 Rotational 0.220320D+06 5.343053 12.302835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007007 -0.000009008 -0.000011202 2 7 0.000013059 0.000012874 -0.000029303 3 6 0.000019927 0.000000929 0.000011720 4 1 -0.000003592 -0.000000797 0.000005890 5 1 -0.000010294 -0.000003435 -0.000003037 6 1 -0.000004203 0.000004080 -0.000001600 7 6 -0.000017290 -0.000020224 0.000009555 8 1 0.000003695 0.000006224 0.000003730 9 1 -0.000000124 0.000003219 -0.000004363 10 1 0.000003471 0.000000161 -0.000006177 11 6 -0.000007807 0.000021135 0.000009670 12 1 0.000005036 -0.000003937 -0.000001881 13 1 0.000002157 -0.000009203 -0.000003648 14 1 0.000001566 -0.000003234 0.000006977 15 17 0.000001407 0.000001216 0.000013671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029303 RMS 0.000009596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014600 RMS 0.000005120 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00157 0.00205 0.00207 0.01489 0.01778 Eigenvalues --- 0.02026 0.02613 0.04013 0.04662 0.04774 Eigenvalues --- 0.04863 0.04872 0.04891 0.04905 0.04954 Eigenvalues --- 0.12991 0.12993 0.14145 0.14206 0.14215 Eigenvalues --- 0.16463 0.17383 0.17385 0.17469 0.18716 Eigenvalues --- 0.20080 0.20092 0.32419 0.32423 0.33317 Eigenvalues --- 0.33887 0.33888 0.34520 0.34676 0.34893 Eigenvalues --- 0.34894 0.35484 0.35485 0.35769 Angle between quadratic step and forces= 62.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013853 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29870 0.00000 0.00000 0.00024 0.00024 2.29894 R2 3.06421 -0.00001 0.00000 -0.00038 -0.00038 3.06383 R3 2.79335 0.00001 0.00000 0.00002 0.00002 2.79337 R4 2.79330 0.00001 0.00000 0.00007 0.00007 2.79338 R5 2.79334 0.00001 0.00000 0.00003 0.00003 2.79337 R6 2.06996 0.00001 0.00000 0.00002 0.00002 2.06997 R7 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R8 2.06198 0.00000 0.00000 0.00001 0.00001 2.06199 R9 2.06997 0.00000 0.00000 0.00001 0.00001 2.06998 R10 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R11 2.06198 0.00000 0.00000 0.00001 0.00001 2.06199 R12 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R13 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R14 2.06995 0.00001 0.00000 0.00002 0.00002 2.06997 A1 1.85349 0.00000 0.00000 0.00013 0.00013 1.85362 A2 1.85372 0.00000 0.00000 -0.00010 -0.00010 1.85362 A3 1.85349 0.00000 0.00000 0.00012 0.00012 1.85361 A4 1.96409 0.00000 0.00000 -0.00006 -0.00006 1.96403 A5 1.96405 0.00000 0.00000 -0.00002 -0.00002 1.96403 A6 1.96410 0.00000 0.00000 -0.00006 -0.00006 1.96405 A7 1.93652 0.00000 0.00000 -0.00002 -0.00002 1.93650 A8 1.89771 -0.00001 0.00000 -0.00008 -0.00008 1.89762 A9 1.89764 -0.00001 0.00000 -0.00002 -0.00002 1.89762 A10 1.91828 0.00001 0.00000 0.00004 0.00004 1.91832 A11 1.91827 0.00000 0.00000 0.00002 0.00002 1.91829 A12 1.89472 0.00001 0.00000 0.00007 0.00007 1.89478 A13 1.93655 -0.00001 0.00000 -0.00005 -0.00005 1.93650 A14 1.89766 0.00000 0.00000 -0.00003 -0.00003 1.89764 A15 1.89765 -0.00001 0.00000 -0.00005 -0.00005 1.89761 A16 1.91826 0.00001 0.00000 0.00006 0.00006 1.91831 A17 1.91822 0.00001 0.00000 0.00006 0.00006 1.91828 A18 1.89479 0.00000 0.00000 0.00001 0.00001 1.89480 A19 1.89765 -0.00001 0.00000 -0.00003 -0.00003 1.89763 A20 1.89769 -0.00001 0.00000 -0.00008 -0.00008 1.89762 A21 1.93651 0.00000 0.00000 -0.00002 -0.00002 1.93649 A22 1.89472 0.00001 0.00000 0.00006 0.00006 1.89478 A23 1.91829 0.00001 0.00000 0.00003 0.00003 1.91832 A24 1.91827 0.00001 0.00000 0.00003 0.00003 1.91830 A25 3.14169 0.00000 0.00000 -0.00006 -0.00006 3.14163 A26 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D1 3.14130 0.00000 0.00000 0.00026 0.00026 3.14156 D2 -1.03020 0.00000 0.00000 0.00024 0.00024 -1.02997 D3 1.02968 0.00000 0.00000 0.00026 0.00026 1.02994 D4 -1.12077 0.00000 0.00000 0.00019 0.00019 -1.12058 D5 0.99092 0.00000 0.00000 0.00016 0.00016 0.99108 D6 3.05080 0.00000 0.00000 0.00018 0.00018 3.05098 D7 1.12049 0.00000 0.00000 0.00004 0.00004 1.12053 D8 -3.05102 0.00000 0.00000 0.00002 0.00002 -3.05100 D9 -0.99113 0.00000 0.00000 0.00004 0.00004 -0.99109 D10 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14158 D11 -1.02984 0.00000 0.00000 -0.00010 -0.00010 -1.02994 D12 1.03011 0.00000 0.00000 -0.00013 -0.00013 1.02998 D13 1.12072 0.00000 0.00000 -0.00019 -0.00019 1.12054 D14 -3.05082 0.00000 0.00000 -0.00016 -0.00016 -3.05099 D15 -0.99087 0.00000 0.00000 -0.00019 -0.00019 -0.99106 D16 -1.12050 0.00000 0.00000 -0.00006 -0.00006 -1.12056 D17 0.99114 0.00000 0.00000 -0.00004 -0.00004 0.99110 D18 3.05109 0.00000 0.00000 -0.00007 -0.00007 3.05102 D19 -1.02949 0.00000 0.00000 -0.00018 -0.00018 -1.02967 D20 1.03040 0.00000 0.00000 -0.00017 -0.00017 1.03023 D21 -3.14114 0.00000 0.00000 -0.00019 -0.00019 -3.14133 D22 0.99133 0.00000 0.00000 0.00004 0.00004 0.99136 D23 3.05122 0.00000 0.00000 0.00005 0.00005 3.05126 D24 -1.12032 0.00000 0.00000 0.00003 0.00003 -1.12030 D25 -3.05061 0.00000 0.00000 -0.00011 -0.00011 -3.05072 D26 -0.99072 0.00000 0.00000 -0.00010 -0.00010 -0.99082 D27 1.12093 0.00000 0.00000 -0.00012 -0.00012 1.12080 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000625 0.000060 NO RMS Displacement 0.000139 0.000040 NO Predicted change in Energy=-9.093692D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2165 -DE/DX = 0.0 ! ! R2 R(1,15) 1.6213 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4782 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0912 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0954 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.2047 -DE/DX = 0.0 ! ! A2 A(1,2,7) 106.2047 -DE/DX = 0.0 ! ! A3 A(1,2,11) 106.204 -DE/DX = 0.0 ! ! A4 A(3,2,7) 112.5309 -DE/DX = 0.0 ! ! A5 A(3,2,11) 112.5305 -DE/DX = 0.0 ! ! A6 A(7,2,11) 112.5315 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.9535 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.7258 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.7256 -DE/DX = 0.0 ! ! A10 A(4,3,5) 109.9116 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.91 -DE/DX = 0.0 ! ! A12 A(5,3,6) 108.563 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.9533 -DE/DX = 0.0 ! ! A14 A(2,7,9) 108.7267 -DE/DX = 0.0 ! ! A15 A(2,7,10) 108.7249 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9113 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.9094 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5639 -DE/DX = 0.0 ! ! A19 A(2,11,12) 108.7259 -DE/DX = 0.0 ! ! A20 A(2,11,13) 108.7253 -DE/DX = 0.0 ! ! A21 A(2,11,14) 110.9527 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.5631 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.9119 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.9106 -DE/DX = 0.0 ! ! A25 L(2,1,15,10,-1) 180.0024 -DE/DX = 0.0 ! ! A26 L(2,1,15,10,-2) 179.9991 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 179.998 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -59.0127 -DE/DX = 0.0 ! ! D3 D(1,2,3,6) 59.0109 -DE/DX = 0.0 ! ! D4 D(7,2,3,4) -64.2044 -DE/DX = 0.0 ! ! D5 D(7,2,3,5) 56.7848 -DE/DX = 0.0 ! ! D6 D(7,2,3,6) 174.8085 -DE/DX = 0.0 ! ! D7 D(11,2,3,4) 64.2016 -DE/DX = 0.0 ! ! D8 D(11,2,3,5) -174.8092 -DE/DX = 0.0 ! ! D9 D(11,2,3,6) -56.7855 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 179.9995 -DE/DX = 0.0 ! ! D11 D(1,2,7,9) -59.0111 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) 59.0138 -DE/DX = 0.0 ! ! D13 D(3,2,7,8) 64.202 -DE/DX = 0.0 ! ! D14 D(3,2,7,9) -174.8086 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -56.7838 -DE/DX = 0.0 ! ! D16 D(11,2,7,8) -64.2034 -DE/DX = 0.0 ! ! D17 D(11,2,7,9) 56.786 -DE/DX = 0.0 ! ! D18 D(11,2,7,10) 174.8108 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -58.996 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 59.0277 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) -179.9851 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 56.8009 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 174.8246 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) -64.1882 -DE/DX = 0.0 ! ! D25 D(7,2,11,12) -174.7935 -DE/DX = 0.0 ! ! D26 D(7,2,11,13) -56.7698 -DE/DX = 0.0 ! ! D27 D(7,2,11,14) 64.2174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322833D+01 0.820560D+01 0.273709D+02 x 0.153268D-03 0.389568D-03 0.129946D-02 y -0.380230D-03 -0.966448D-03 -0.322372D-02 z 0.322833D+01 0.820560D+01 0.273709D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.529500D+02 0.784637D+01 0.873027D+01 aniso 0.182918D+02 0.271056D+01 0.301591D+01 xx 0.468529D+02 0.694289D+01 0.772501D+01 yx -0.306234D-03 -0.453792D-04 -0.504912D-04 yy 0.468524D+02 0.694282D+01 0.772492D+01 zx 0.727951D-03 0.107871D-03 0.120023D-03 zy -0.293876D-02 -0.435479D-03 -0.484536D-03 zz 0.651445D+02 0.965342D+01 0.107409D+02 ---------------------------------------------------------------------- Dipole orientation: 1 0.95648467 0.15615422 -0.62824771 7 0.95641822 0.15623521 1.67045523 6 3.63886256 0.15497581 2.44972910 1 3.81047458 0.15553286 4.51256095 1 4.55427846 -1.51981155 1.66942032 1 4.55601325 1.82833916 1.66840469 6 -0.38597611 -2.16591446 2.45028861 1 -0.47193919 -2.31400396 4.51316442 1 -2.29387395 -2.12161583 1.66941990 1 0.60495941 -3.79715673 1.67000365 6 -0.38345517 2.48015116 2.44950663 1 0.60873667 4.11000196 1.66788565 1 -2.29167686 2.43734540 1.66935761 1 -0.46849398 2.62936899 4.51232080 17 0.95648699 0.15636555 -3.69245878 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322833D+01 0.820560D+01 0.273709D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322833D+01 0.820560D+01 0.273709D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.529500D+02 0.784637D+01 0.873027D+01 aniso 0.182918D+02 0.271056D+01 0.301591D+01 xx 0.468529D+02 0.694289D+01 0.772501D+01 yx -0.306111D-03 -0.453610D-04 -0.504709D-04 yy 0.468524D+02 0.694282D+01 0.772492D+01 zx -0.140419D-03 -0.208079D-04 -0.231519D-04 zy -0.784355D-03 -0.116229D-03 -0.129323D-03 zz 0.651445D+02 0.965342D+01 0.107409D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-04-S|Freq|RB3LYP|6-31G(d,p)|C3H10Cl1N1|MILMINDANI|13-M ay-2026|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|H,0.5061341035,0.0826724106,-0.3 324686658|N,0.5061566904,0.0825719985,0.8839525422|C,1.9256646844,0.08 18569904,1.296259039|H,2.0165296785,0.0820231981,2.3878583634|H,2.4100 62311,-0.8043536722,0.8832100419|H,2.4109802999,0.9674114307,0.8828812 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I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 11 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 11 minutes 27.3 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 16:41:49 2026.