Entering Link 1 = C:\G16W\l1.exe PID= 13140. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=4GB %chk=H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Me3NH-Cl opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.60823 -0.1912 0. N 0.3346 0.8356 0.12536 C 0.92041 1.35018 1.37153 H 0.64839 2.37752 1.49591 H 0.5531 0.78115 2.1999 H 1.98615 1.26642 1.32585 C -1.12969 0.94821 0.1892 H -1.4033 1.97496 0.31498 H -1.55607 0.57403 -0.71804 H -1.49554 0.3776 1.01713 C 0.83716 1.61905 -1.01241 H 1.90303 1.53732 -1.0587 H 0.41098 1.24431 -1.91951 H 0.56328 2.6458 -0.88719 Cl 1.12046 -2.11339 -0.23468 Add virtual bond connecting atoms Cl15 and H1 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,15) 2.0031 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) 109.4712 estimate D2E/DX2 ! ! A5 A(3,2,11) 109.4713 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(2,1,15,6,-1) 180.0 estimate D2E/DX2 ! ! A26 L(2,1,15,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 179.8889 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -60.1111 estimate D2E/DX2 ! ! D3 D(1,2,3,6) 59.8889 estimate D2E/DX2 ! ! D4 D(7,2,3,4) -60.1111 estimate D2E/DX2 ! ! D5 D(7,2,3,5) 59.8889 estimate D2E/DX2 ! ! D6 D(7,2,3,6) 179.8889 estimate D2E/DX2 ! ! D7 D(11,2,3,4) 59.8889 estimate D2E/DX2 ! ! D8 D(11,2,3,5) 179.8889 estimate D2E/DX2 ! ! D9 D(11,2,3,6) -60.1111 estimate D2E/DX2 ! ! D10 D(1,2,7,8) 179.9761 estimate D2E/DX2 ! ! D11 D(1,2,7,9) -60.0239 estimate D2E/DX2 ! ! D12 D(1,2,7,10) 59.9761 estimate D2E/DX2 ! ! D13 D(3,2,7,8) 59.9761 estimate D2E/DX2 ! ! D14 D(3,2,7,9) 179.9761 estimate D2E/DX2 ! ! D15 D(3,2,7,10) -60.0239 estimate D2E/DX2 ! ! D16 D(11,2,7,8) -60.0239 estimate D2E/DX2 ! ! D17 D(11,2,7,9) 59.9761 estimate D2E/DX2 ! ! D18 D(11,2,7,10) 179.9761 estimate D2E/DX2 ! ! D19 D(1,2,11,12) -60.0166 estimate D2E/DX2 ! ! D20 D(1,2,11,13) 59.9834 estimate D2E/DX2 ! ! D21 D(1,2,11,14) 179.9834 estimate D2E/DX2 ! ! D22 D(3,2,11,12) 59.9834 estimate D2E/DX2 ! ! D23 D(3,2,11,13) 179.9834 estimate D2E/DX2 ! ! D24 D(3,2,11,14) -60.0166 estimate D2E/DX2 ! ! D25 D(7,2,11,12) 179.9834 estimate D2E/DX2 ! ! D26 D(7,2,11,13) -60.0166 estimate D2E/DX2 ! ! D27 D(7,2,11,14) 59.9834 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 0.608227 -0.191200 0.000000 2 7 0 0.334600 0.835597 0.125363 3 6 0 0.920411 1.350178 1.371530 4 1 0 0.648388 2.377520 1.495914 5 1 0 0.553103 0.781150 2.199897 6 1 0 1.986150 1.266422 1.325852 7 6 0 -1.129690 0.948208 0.189199 8 1 0 -1.403301 1.974958 0.314981 9 1 0 -1.556074 0.574034 -0.718043 10 1 0 -1.495536 0.377601 1.017127 11 6 0 0.837161 1.619052 -1.012412 12 1 0 1.903029 1.537318 -1.058704 13 1 0 0.410977 1.244307 -1.919514 14 1 0 0.563284 2.645800 -0.887193 15 17 0 1.120463 -2.113388 -0.234683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.070000 0.000000 3 C 2.086720 1.470000 0.000000 4 H 2.972826 2.086720 1.070000 0.000000 5 H 2.405837 2.086720 1.070000 1.747303 0.000000 6 H 2.404416 2.086720 1.070000 1.747303 1.747303 7 C 2.086720 1.470000 2.400500 2.629068 2.627281 8 H 2.972827 2.086720 2.627982 2.401269 2.967424 9 H 2.405279 2.086720 3.331921 3.607468 3.606370 10 H 2.404974 2.086720 2.628366 2.970745 2.399734 11 C 2.086720 1.470000 2.400500 2.627282 3.331921 12 H 2.405232 2.086720 2.628041 2.967514 3.607295 13 H 2.405020 2.086720 3.331922 3.606340 4.147802 14 H 2.972827 2.086720 2.628309 2.399670 3.606542 15 Cl 2.003065 3.073065 3.823118 4.835915 3.824582 6 7 8 9 10 6 H 0.000000 7 C 3.331921 0.000000 8 H 3.607252 1.070000 0.000000 9 H 4.147802 1.070000 1.747303 0.000000 10 H 3.606585 1.070000 1.747303 1.747303 0.000000 11 C 2.629068 2.400500 2.628366 2.627982 3.331921 12 H 2.401333 3.331921 3.606988 3.606850 4.147803 13 H 3.607500 2.628307 2.969583 2.400435 3.606914 14 H 2.970656 2.628041 2.400564 2.968587 3.606924 15 Cl 3.822015 3.823118 4.835917 3.823575 3.823023 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 3.823118 3.823490 3.823106 4.835916 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 -0.319637 -0.000291 0.009100 2 7 0 0.749929 0.000684 -0.021351 3 6 0 1.220824 -1.193536 -0.737589 4 1 0 2.290339 -1.191570 -0.769726 5 1 0 0.880886 -2.071526 -0.229185 6 1 0 0.834007 -1.186773 -1.735200 7 6 0 1.279181 -0.009960 1.350027 8 1 0 2.348748 -0.009406 1.319572 9 1 0 0.936760 0.859513 1.871241 10 1 0 0.937274 -0.887735 1.857482 11 6 0 1.219184 1.206887 -0.718326 12 1 0 0.834182 1.214488 -1.716632 13 1 0 0.876180 2.076149 -0.197144 14 1 0 2.288757 1.208006 -0.748523 15 17 0 -2.321890 -0.002116 0.066106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9948688 1.5724268 1.5724266 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 236.2410388966 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= 69 RedAO= T EigKep= 2.41D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.148895163 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0041 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.64764 -14.39080 -10.20239 -10.20238 -10.20171 Alpha occ. eigenvalues -- -9.21260 -6.98159 -6.97816 -6.97816 -1.05470 Alpha occ. eigenvalues -- -0.79132 -0.79132 -0.70674 -0.63849 -0.59601 Alpha occ. eigenvalues -- -0.55442 -0.55442 -0.47459 -0.47457 -0.44207 Alpha occ. eigenvalues -- -0.44026 -0.44025 -0.43928 -0.19378 -0.17480 Alpha occ. eigenvalues -- -0.17480 Alpha virt. eigenvalues -- 0.04260 0.09805 0.11199 0.11201 0.11604 Alpha virt. eigenvalues -- 0.13262 0.13262 0.16135 0.16144 0.18033 Alpha virt. eigenvalues -- 0.18044 0.20022 0.21987 0.58378 0.58385 Alpha virt. eigenvalues -- 0.59643 0.63424 0.63429 0.64305 0.68583 Alpha virt. eigenvalues -- 0.71674 0.71674 0.81239 0.81242 0.82246 Alpha virt. eigenvalues -- 0.91734 0.93277 0.95408 0.95411 0.99551 Alpha virt. eigenvalues -- 1.04751 1.04754 1.05068 1.13838 1.13845 Alpha virt. eigenvalues -- 1.23800 1.38276 1.38286 1.39569 1.59637 Alpha virt. eigenvalues -- 1.92924 1.92924 2.78011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415653 0.116745 -0.024473 0.002288 -0.000462 -0.000457 2 N 0.116745 7.231904 0.201118 -0.034335 -0.027711 -0.027716 3 C -0.024473 0.201118 5.308025 0.356478 0.367838 0.367796 4 H 0.002288 -0.034335 0.356478 0.498326 -0.026475 -0.026463 5 H -0.000462 -0.027711 0.367838 -0.026475 0.437348 -0.018628 6 H -0.000457 -0.027716 0.367796 -0.026463 -0.018628 0.437207 7 C -0.024473 0.201121 -0.082421 -0.002320 -0.001441 0.003891 8 H 0.002289 -0.034335 -0.002322 0.004623 -0.000471 -0.000068 9 H -0.000462 -0.027713 0.003891 -0.000069 0.000013 -0.000105 10 H -0.000459 -0.027714 -0.001436 -0.000467 0.003375 0.000012 11 C -0.024473 0.201116 -0.082407 -0.002335 0.003892 -0.001425 12 H -0.000461 -0.027713 -0.001429 -0.000471 0.000012 0.003365 13 H -0.000458 -0.027714 0.003891 -0.000068 -0.000105 0.000012 14 H 0.002288 -0.034334 -0.002333 0.004639 -0.000068 -0.000467 15 Cl 0.160379 -0.055505 0.001102 -0.000037 0.001186 0.001202 7 8 9 10 11 12 1 H -0.024473 0.002289 -0.000462 -0.000459 -0.024473 -0.000461 2 N 0.201121 -0.034335 -0.027713 -0.027714 0.201116 -0.027713 3 C -0.082421 -0.002322 0.003891 -0.001436 -0.082407 -0.001429 4 H -0.002320 0.004623 -0.000069 -0.000467 -0.002335 -0.000471 5 H -0.001441 -0.000471 0.000013 0.003375 0.003892 0.000012 6 H 0.003891 -0.000068 -0.000105 0.000012 -0.001425 0.003365 7 C 5.308026 0.356482 0.367822 0.367810 -0.082415 0.003892 8 H 0.356482 0.498328 -0.026472 -0.026467 -0.002327 -0.000068 9 H 0.367822 -0.026472 0.437295 -0.018627 -0.001432 0.000012 10 H 0.367810 -0.026467 -0.018627 0.437265 0.003891 -0.000105 11 C -0.082415 -0.002327 -0.001432 0.003891 5.308019 0.367823 12 H 0.003892 -0.000068 0.000012 -0.000105 0.367823 0.437287 13 H -0.001435 -0.000468 0.003371 0.000012 0.367813 -0.018629 14 H -0.002327 0.004630 -0.000470 -0.000068 0.356476 -0.026471 15 Cl 0.001102 -0.000037 0.001192 0.001196 0.001102 0.001193 13 14 15 1 H -0.000458 0.002288 0.160379 2 N -0.027714 -0.034334 -0.055505 3 C 0.003891 -0.002333 0.001102 4 H -0.000068 0.004639 -0.000037 5 H -0.000105 -0.000068 0.001186 6 H 0.000012 -0.000467 0.001202 7 C -0.001435 -0.002327 0.001102 8 H -0.000468 0.004630 -0.000037 9 H 0.003371 -0.000470 0.001192 10 H 0.000012 -0.000068 0.001196 11 C 0.367813 0.356476 0.001102 12 H -0.018629 -0.026471 0.001193 13 H 0.437266 -0.026466 0.001195 14 H -0.026466 0.498324 -0.000037 15 Cl 0.001195 -0.000037 17.644821 Mulliken charges: 1 1 H 0.376538 2 N -0.627212 3 C -0.413319 4 H 0.226685 5 H 0.261697 6 H 0.261846 7 C -0.413315 8 H 0.226685 9 H 0.261752 10 H 0.261783 11 C -0.413318 12 H 0.261763 13 H 0.261783 14 H 0.226685 15 Cl -0.760054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.250674 3 C 0.336909 7 C 0.336906 11 C 0.336913 15 Cl -0.760054 Electronic spatial extent (au): = 848.2294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7040 Y= 0.0107 Z= -0.3333 Tot= 11.7087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3065 YY= -36.7363 ZZ= -36.7520 XY= -0.0179 XZ= 0.5573 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0415 YY= 6.5286 ZZ= 6.5129 XY= -0.0179 XZ= 0.5573 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.3550 YYY= 0.0412 ZZZ= 0.0602 XYY= 7.9345 XXY= 0.0433 XXZ= -1.3238 XZZ= 8.0050 YZZ= -0.0133 YYZ= -0.9653 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.5979 YYYY= -175.0343 ZZZZ= -175.7953 XXXY= -0.3201 XXXZ= 10.1563 YYYX= -0.2124 YYYZ= -0.0036 ZZZX= 10.7852 ZZZY= 0.0164 XXYY= -155.7232 XXZZ= -155.5692 YYZZ= -58.2777 XXYZ= 0.0058 YYXZ= 0.2916 ZZXY= -0.1465 N-N= 2.362410388966D+02 E-N=-1.965063876821D+03 KE= 6.295628592451D+02 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 0.007859131 -0.029505331 -0.003600959 2 7 -0.003429999 0.012838194 0.001570707 3 6 0.008536528 -0.001583981 0.013083904 4 1 -0.004839713 0.016182028 0.001082189 5 1 -0.004280489 -0.009912757 0.010979771 6 1 0.015006465 -0.003374907 -0.000803238 7 6 -0.014467903 -0.006092280 -0.000183331 8 1 -0.003320179 0.016480852 0.001978657 9 1 -0.005247592 -0.007317521 -0.012490868 10 1 -0.004430936 -0.009963282 0.010871821 11 6 0.007603840 0.001427610 -0.013664178 12 1 0.015004904 -0.003326587 -0.000993300 13 1 -0.005084442 -0.007275498 -0.012587064 14 1 -0.004794360 0.015974780 0.002870477 15 17 -0.004115255 0.015448681 0.001885412 ------------------------------------------------------------------- Cartesian Forces: Max 0.029505331 RMS 0.009894471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026842317 RMS 0.008747139 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 --- 0.04354 0.04996 0.04996 0.05681 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 0.37230 RFO step: Lambda=-1.90466664D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06542241 RMS(Int)= 0.00193249 Iteration 2 RMS(Cart)= 0.00205895 RMS(Int)= 0.00063433 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00063433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01465 0.00000 0.03743 0.03743 2.05944 R2 3.78524 -0.01610 0.00000 -0.21223 -0.21223 3.57302 R3 2.77790 0.02684 0.00000 0.07130 0.07130 2.84920 R4 2.77790 0.02684 0.00000 0.07130 0.07130 2.84919 R5 2.77790 0.02684 0.00000 0.07130 0.07130 2.84920 R6 2.02201 0.01689 0.00000 0.04317 0.04317 2.06517 R7 2.02201 0.01524 0.00000 0.03895 0.03895 2.06095 R8 2.02201 0.01525 0.00000 0.03896 0.03896 2.06096 R9 2.02201 0.01690 0.00000 0.04318 0.04318 2.06518 R10 2.02201 0.01524 0.00000 0.03894 0.03894 2.06095 R11 2.02201 0.01524 0.00000 0.03894 0.03894 2.06095 R12 2.02201 0.01524 0.00000 0.03895 0.03895 2.06096 R13 2.02201 0.01524 0.00000 0.03895 0.03895 2.06096 R14 2.02201 0.01689 0.00000 0.04316 0.04316 2.06517 A1 1.91063 -0.00249 0.00000 -0.03973 -0.03875 1.87188 A2 1.91063 -0.00248 0.00000 -0.03967 -0.03869 1.87194 A3 1.91063 -0.00249 0.00000 -0.03977 -0.03879 1.87184 A4 1.91063 0.00249 0.00000 0.03975 0.03713 1.94776 A5 1.91063 0.00248 0.00000 0.03970 0.03708 1.94771 A6 1.91063 0.00249 0.00000 0.03972 0.03710 1.94774 A7 1.91063 -0.00053 0.00000 0.00069 0.00070 1.91133 A8 1.91063 -0.00127 0.00000 -0.00892 -0.00899 1.90164 A9 1.91063 -0.00130 0.00000 -0.00907 -0.00914 1.90149 A10 1.91063 0.00156 0.00000 0.01236 0.01237 1.92301 A11 1.91063 0.00157 0.00000 0.01244 0.01245 1.92308 A12 1.91063 -0.00003 0.00000 -0.00749 -0.00764 1.90299 A13 1.91063 -0.00053 0.00000 0.00069 0.00070 1.91134 A14 1.91063 -0.00128 0.00000 -0.00900 -0.00906 1.90157 A15 1.91063 -0.00128 0.00000 -0.00900 -0.00907 1.90156 A16 1.91063 0.00156 0.00000 0.01238 0.01239 1.92302 A17 1.91063 0.00157 0.00000 0.01240 0.01241 1.92305 A18 1.91063 -0.00003 0.00000 -0.00747 -0.00762 1.90301 A19 1.91063 -0.00128 0.00000 -0.00900 -0.00907 1.90156 A20 1.91063 -0.00128 0.00000 -0.00899 -0.00905 1.90158 A21 1.91063 -0.00053 0.00000 0.00069 0.00070 1.91133 A22 1.91063 -0.00003 0.00000 -0.00750 -0.00765 1.90299 A23 1.91063 0.00156 0.00000 0.01239 0.01240 1.92304 A24 1.91063 0.00156 0.00000 0.01240 0.01241 1.92305 A25 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 A26 3.14159 0.00000 0.00000 0.00015 0.00015 3.14174 D1 3.13965 0.00000 0.00000 0.00020 0.00020 3.13986 D2 -1.04914 0.00081 0.00000 0.01030 0.01026 -1.03888 D3 1.04526 -0.00080 0.00000 -0.00989 -0.00985 1.03541 D4 -1.04914 -0.00304 0.00000 -0.04838 -0.04881 -1.09794 D5 1.04526 -0.00223 0.00000 -0.03828 -0.03875 1.00651 D6 3.13965 -0.00384 0.00000 -0.05847 -0.05886 3.08080 D7 1.04526 0.00305 0.00000 0.04893 0.04936 1.09462 D8 3.13965 0.00386 0.00000 0.05903 0.05941 -3.08412 D9 -1.04914 0.00225 0.00000 0.03883 0.03931 -1.00983 D10 3.14118 0.00000 0.00000 0.00005 0.00005 3.14122 D11 -1.04761 0.00081 0.00000 0.01012 0.01008 -1.03754 D12 1.04678 -0.00080 0.00000 -0.01006 -0.01001 1.03677 D13 1.04678 0.00304 0.00000 0.04866 0.04909 1.09587 D14 3.14118 0.00385 0.00000 0.05874 0.05912 -3.08289 D15 -1.04761 0.00224 0.00000 0.03856 0.03903 -1.00858 D16 -1.04762 -0.00304 0.00000 -0.04863 -0.04906 -1.09667 D17 1.04678 -0.00224 0.00000 -0.03855 -0.03903 1.00775 D18 3.14118 -0.00385 0.00000 -0.05873 -0.05912 3.08206 D19 -1.04749 0.00081 0.00000 0.01008 0.01003 -1.03746 D20 1.04691 -0.00080 0.00000 -0.01012 -0.01008 1.03683 D21 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D22 1.04691 -0.00224 0.00000 -0.03863 -0.03910 1.00781 D23 3.14130 -0.00385 0.00000 -0.05882 -0.05921 3.08210 D24 -1.04749 -0.00305 0.00000 -0.04871 -0.04914 -1.09663 D25 3.14130 0.00385 0.00000 0.05869 0.05908 -3.08280 D26 -1.04749 0.00224 0.00000 0.03850 0.03897 -1.00852 D27 1.04691 0.00304 0.00000 0.04861 0.04904 1.09594 Item Value Threshold Converged? Maximum Force 0.026842 0.000450 NO RMS Force 0.008747 0.000300 NO Maximum Displacement 0.241832 0.001800 NO RMS Displacement 0.065692 0.001200 NO Predicted change in Energy=-1.086576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.602807 -0.171072 0.002490 2 7 0 0.324117 0.874733 0.130171 3 6 0 0.948623 1.349914 1.417591 4 1 0 0.692956 2.399695 1.581605 5 1 0 0.574387 0.738673 2.239637 6 1 0 2.030805 1.232160 1.350829 7 6 0 -1.181353 0.932367 0.189209 8 1 0 -1.502176 1.969127 0.317726 9 1 0 -1.588013 0.524740 -0.737016 10 1 0 -1.526480 0.325113 1.026798 11 6 0 0.862152 1.629198 -1.059180 12 1 0 1.945644 1.509697 -1.093852 13 1 0 0.429007 1.211829 -1.968919 14 1 0 0.602187 2.686797 -0.968604 15 17 0 1.086530 -1.985416 -0.219172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.089806 0.000000 3 C 2.106062 1.507732 0.000000 4 H 3.018372 2.137338 1.092843 0.000000 5 H 2.415216 2.128614 1.090609 1.790547 0.000000 6 H 2.413763 2.128507 1.090615 1.790596 1.776137 7 C 2.106102 1.507729 2.494006 2.757689 2.706361 8 H 3.018407 2.137340 2.756727 2.569316 3.085429 9 H 2.414688 2.128556 3.428961 3.754235 3.685405 10 H 2.414388 2.128552 2.707226 3.088300 2.460823 11 C 2.106033 1.507732 2.493967 2.756091 3.428999 12 H 2.414573 2.128558 2.706829 3.085351 3.686051 13 H 2.414348 2.128570 3.428924 3.753253 4.237565 14 H 3.018351 2.137336 2.757027 2.567923 3.753501 15 Cl 1.890758 2.980565 3.717854 4.756773 3.705225 6 7 8 9 10 6 H 0.000000 7 C 3.428876 0.000000 8 H 3.753981 1.092847 0.000000 9 H 4.237379 1.090608 1.790560 0.000000 10 H 3.685377 1.090608 1.790574 1.776142 0.000000 11 C 2.707680 2.493985 2.757076 2.706830 3.428922 12 H 2.461857 3.428945 3.753810 3.685675 4.237457 13 H 3.686040 2.707189 3.087347 2.461309 3.685718 14 H 3.088152 2.756732 2.568665 3.086276 3.753719 15 Cl 3.702614 3.718000 4.756897 3.704353 3.703891 11 12 13 14 15 11 C 0.000000 12 H 1.090613 0.000000 13 H 1.090613 1.776135 0.000000 14 H 1.092841 1.790566 1.790573 0.000000 15 Cl 3.717714 3.703912 3.703557 4.756660 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 -0.343901 0.000098 0.000108 2 7 0 0.745905 0.000022 0.000022 3 6 0 1.193037 -1.047694 0.987757 4 1 0 2.285028 -1.080358 1.015941 5 1 0 0.798582 -0.796911 1.973121 6 1 0 0.795384 -2.015894 0.681327 7 6 0 1.193243 1.379262 0.413342 8 1 0 2.285246 1.420308 0.425980 9 1 0 0.797546 2.107295 -0.295755 10 1 0 0.796989 1.597596 1.405682 11 6 0 1.192843 -0.331684 -1.401218 12 1 0 0.796940 -1.309742 -1.677081 13 1 0 0.796505 0.418591 -2.086375 14 1 0 2.284828 -0.341397 -1.443361 15 17 0 -2.234660 0.000057 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6505573 1.6523377 1.6523289 One-electron integrals computed using PRISM. NBasis= 69 RedAO= T EigKep= 2.63D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.799735 0.600185 0.011625 -0.008174 Ang= 73.79 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.159731425 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0049 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 0.005429654 -0.020392894 -0.002488339 2 7 -0.003854728 0.014320631 0.001771878 3 6 0.001256413 0.001769384 0.003023751 4 1 -0.000477205 0.000276221 -0.000620332 5 1 -0.000693948 -0.001519172 -0.001217808 6 1 -0.000064950 -0.001297064 -0.001601003 7 6 -0.003621800 0.000823615 0.000208118 8 1 0.000666271 0.000492031 0.000030043 9 1 0.001751965 -0.000943237 -0.000556588 10 1 0.001777417 -0.001031422 0.000209915 11 6 0.001068193 0.002406134 -0.002644471 12 1 0.000031845 -0.001626530 0.001273128 13 1 -0.000622275 -0.001754476 0.000893329 14 1 -0.000422877 0.000127619 0.000698692 15 17 -0.002223973 0.008349159 0.001019688 ------------------------------------------------------------------- Cartesian Forces: Max 0.020392894 RMS 0.004267655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012549296 RMS 0.002129313 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= -1.08D-02 DEPred=-1.09D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0891D+00 Trust test= 9.97D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.04005 0.04968 0.05154 0.05155 0.06068 Eigenvalues --- 0.06068 0.06068 0.06158 0.06179 0.06179 Eigenvalues --- 0.15656 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.17220 Eigenvalues --- 0.17221 0.33440 0.35740 0.35740 0.36477 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.43283 RFO step: Lambda=-2.47475455D-03 EMin= 2.29999939D-03 Quartic linear search produced a step of 0.22165. Iteration 1 RMS(Cart)= 0.03083536 RMS(Int)= 0.00049116 Iteration 2 RMS(Cart)= 0.00051436 RMS(Int)= 0.00025841 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.01255 0.00830 0.03584 0.04414 2.10357 R2 3.57302 -0.00870 -0.04704 -0.14849 -0.19553 3.37748 R3 2.84920 -0.00059 0.01580 -0.01127 0.00454 2.85374 R4 2.84919 -0.00060 0.01580 -0.01131 0.00449 2.85369 R5 2.84920 -0.00058 0.01580 -0.01123 0.00457 2.85377 R6 2.06517 0.00028 0.00957 -0.00469 0.00488 2.07005 R7 2.06095 0.00017 0.00863 -0.00451 0.00412 2.06508 R8 2.06096 0.00017 0.00863 -0.00450 0.00414 2.06510 R9 2.06518 0.00027 0.00957 -0.00473 0.00484 2.07003 R10 2.06095 0.00017 0.00863 -0.00451 0.00412 2.06508 R11 2.06095 0.00017 0.00863 -0.00450 0.00413 2.06508 R12 2.06096 0.00017 0.00863 -0.00452 0.00411 2.06507 R13 2.06096 0.00017 0.00863 -0.00450 0.00413 2.06509 R14 2.06517 0.00028 0.00957 -0.00469 0.00487 2.07004 A1 1.87188 -0.00042 -0.00859 -0.00605 -0.01431 1.85758 A2 1.87194 -0.00042 -0.00858 -0.00600 -0.01424 1.85770 A3 1.87184 -0.00042 -0.00860 -0.00615 -0.01441 1.85743 A4 1.94776 0.00039 0.00823 0.00562 0.01293 1.96069 A5 1.94771 0.00037 0.00822 0.00546 0.01275 1.96046 A6 1.94774 0.00038 0.00822 0.00555 0.01285 1.96058 A7 1.91133 -0.00003 0.00016 0.00279 0.00297 1.91430 A8 1.90164 -0.00245 -0.00199 -0.01870 -0.02089 1.88076 A9 1.90149 -0.00245 -0.00203 -0.01867 -0.02089 1.88060 A10 1.92301 0.00159 0.00274 0.01338 0.01615 1.93916 A11 1.92308 0.00159 0.00276 0.01335 0.01613 1.93921 A12 1.90299 0.00167 -0.00169 0.00712 0.00497 1.90796 A13 1.91134 -0.00003 0.00016 0.00279 0.00296 1.91430 A14 1.90157 -0.00245 -0.00201 -0.01870 -0.02090 1.88067 A15 1.90156 -0.00246 -0.00201 -0.01871 -0.02092 1.88064 A16 1.92302 0.00159 0.00275 0.01338 0.01615 1.93917 A17 1.92305 0.00159 0.00275 0.01338 0.01616 1.93920 A18 1.90301 0.00167 -0.00169 0.00715 0.00500 1.90801 A19 1.90156 -0.00245 -0.00201 -0.01868 -0.02089 1.88068 A20 1.90158 -0.00245 -0.00201 -0.01870 -0.02090 1.88068 A21 1.91133 -0.00003 0.00016 0.00281 0.00299 1.91433 A22 1.90299 0.00167 -0.00170 0.00713 0.00497 1.90796 A23 1.92304 0.00159 0.00275 0.01335 0.01612 1.93916 A24 1.92305 0.00159 0.00275 0.01337 0.01614 1.93919 A25 3.14154 -0.00001 -0.00001 -0.00194 -0.00196 3.13958 A26 3.14174 0.00001 0.00003 0.00281 0.00284 3.14458 D1 3.13986 0.00000 0.00005 0.00029 0.00033 3.14019 D2 -1.03888 0.00042 0.00227 0.00686 0.00900 -1.02988 D3 1.03541 -0.00042 -0.00218 -0.00626 -0.00831 1.02710 D4 -1.09794 -0.00054 -0.01082 -0.00752 -0.01848 -1.11643 D5 1.00651 -0.00012 -0.00859 -0.00095 -0.00982 0.99669 D6 3.08080 -0.00096 -0.01305 -0.01407 -0.02712 3.05367 D7 1.09462 0.00055 0.01094 0.00836 0.01944 1.11406 D8 -3.08412 0.00097 0.01317 0.01493 0.02811 -3.05601 D9 -1.00983 0.00013 0.00871 0.00181 0.01080 -0.99902 D10 3.14122 0.00000 0.00001 0.00006 0.00007 3.14129 D11 -1.03754 0.00042 0.00223 0.00662 0.00872 -1.02882 D12 1.03677 -0.00042 -0.00222 -0.00650 -0.00858 1.02819 D13 1.09587 0.00054 0.01088 0.00790 0.01892 1.11480 D14 -3.08289 0.00096 0.01310 0.01446 0.02757 -3.05532 D15 -1.00858 0.00012 0.00865 0.00134 0.01027 -0.99831 D16 -1.09667 -0.00055 -0.01087 -0.00794 -0.01895 -1.11563 D17 1.00775 -0.00013 -0.00865 -0.00137 -0.01031 0.99745 D18 3.08206 -0.00096 -0.01310 -0.01449 -0.02760 3.05445 D19 -1.03746 0.00042 0.00222 0.00676 0.00885 -1.02861 D20 1.03683 -0.00042 -0.00223 -0.00636 -0.00846 1.02837 D21 3.14129 0.00000 0.00000 0.00020 0.00020 3.14149 D22 1.00781 -0.00013 -0.00867 -0.00125 -0.01020 0.99761 D23 3.08210 -0.00097 -0.01312 -0.01438 -0.02751 3.05459 D24 -1.09663 -0.00055 -0.01089 -0.00781 -0.01885 -1.11548 D25 -3.08280 0.00097 0.01309 0.01467 0.02777 -3.05503 D26 -1.00852 0.00013 0.00864 0.00154 0.01046 -0.99806 D27 1.09594 0.00055 0.01087 0.00811 0.01912 1.11507 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.186936 0.001800 NO RMS Displacement 0.030832 0.001200 NO Predicted change in Energy=-1.455155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.602280 -0.172821 0.002619 2 7 0 0.318061 0.895532 0.132904 3 6 0 0.952370 1.351765 1.425192 4 1 0 0.706191 2.403787 1.605740 5 1 0 0.570392 0.715045 2.226986 6 1 0 2.032164 1.210218 1.334487 7 6 0 -1.190527 0.932541 0.189585 8 1 0 -1.529630 1.966174 0.318182 9 1 0 -1.569563 0.507178 -0.742933 10 1 0 -1.507928 0.307083 1.027595 11 6 0 0.865501 1.632280 -1.066292 12 1 0 1.948021 1.483744 -1.083021 13 1 0 0.425439 1.185577 -1.961286 14 1 0 0.614408 2.695946 -0.992059 15 17 0 1.064015 -1.886494 -0.208382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.113163 0.000000 3 C 2.114389 1.510134 0.000000 4 H 3.036396 2.143530 1.095423 0.000000 5 H 2.395231 2.116937 1.092791 1.804505 0.000000 6 H 2.394000 2.116831 1.092803 1.804547 1.782843 7 C 2.114458 1.510105 2.508880 2.787041 2.701692 8 H 3.036432 2.143493 2.786268 2.616908 3.101443 9 H 2.394817 2.116846 3.431361 3.780536 3.666474 10 H 2.394548 2.116832 2.702315 3.103666 2.434006 11 C 2.114295 1.510153 2.508731 2.785742 3.431339 12 H 2.394544 2.116893 2.701828 3.101299 3.666729 13 H 2.394460 2.116905 3.431255 3.779753 4.217112 14 H 3.036339 2.143561 2.786421 2.615786 3.779967 15 Cl 1.787288 2.900447 3.628685 4.671786 3.597595 6 7 8 9 10 6 H 0.000000 7 C 3.431273 0.000000 8 H 3.780307 1.095411 0.000000 9 H 4.216915 1.092791 1.804503 0.000000 10 H 3.666345 1.092796 1.804528 1.782865 0.000000 11 C 2.702402 2.508807 2.786559 2.701843 3.431279 12 H 2.434387 3.431301 3.780233 3.666434 4.216967 13 H 3.666645 2.702150 3.102837 2.434059 3.666479 14 H 3.103262 2.786335 2.616523 3.102015 3.780208 15 Cl 3.592684 3.631569 4.674111 3.598770 3.599210 11 12 13 14 15 11 C 0.000000 12 H 1.092790 0.000000 13 H 1.092800 1.782837 0.000000 14 H 1.095420 1.804503 1.804530 0.000000 15 Cl 3.627284 3.592348 3.594172 4.670659 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 -0.379845 0.002416 0.001660 2 7 0 0.733316 0.000203 0.000156 3 6 0 1.159737 -1.050832 0.997148 4 1 0 2.253359 -1.099034 1.037397 5 1 0 0.741876 -0.777281 1.969132 6 1 0 0.735241 -2.005537 0.676898 7 6 0 1.163964 1.388368 0.409983 8 1 0 2.257760 1.445534 0.426363 9 1 0 0.743786 2.094045 -0.310894 10 1 0 0.744540 1.588994 1.398939 11 6 0 1.157696 -0.339769 -1.408702 12 1 0 0.734509 -1.316014 -1.657797 13 1 0 0.737187 0.417257 -2.075258 14 1 0 2.251230 -0.356428 -1.470764 15 17 0 -2.167132 0.001060 0.000745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142673 1.7302600 1.7302220 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.0300256954 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= 69 RedAO= T EigKep= 2.63D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001913 -0.000292 0.000428 Ang= 0.23 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.161464903 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0049 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 0.003219391 -0.011719625 -0.001460070 2 7 -0.003610509 0.013275198 0.001645394 3 6 -0.000790878 -0.000366997 -0.001506387 4 1 0.000650010 -0.001652414 0.000154460 5 1 0.000719615 0.001026262 -0.000580239 6 1 -0.001199613 0.000373275 0.000581971 7 6 0.001748467 0.000146297 -0.000047678 8 1 0.000028814 -0.001771148 -0.000201440 9 1 -0.000054135 0.000605862 0.001237980 10 1 -0.000141659 0.000870256 -0.001065146 11 6 -0.000678451 -0.000701758 0.001424635 12 1 -0.001234163 0.000471755 -0.000401110 13 1 0.000769443 0.000878573 0.000748274 14 1 0.000628178 -0.001569982 -0.000553516 15 17 -0.000054511 0.000134448 0.000022871 ------------------------------------------------------------------- Cartesian Forces: Max 0.013275198 RMS 0.002874891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012095110 RMS 0.001629952 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 1 2 3 DE= -1.73D-03 DEPred=-1.46D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 8.4853D-01 6.9483D-01 Trust test= 1.19D+00 RLast= 2.32D-01 DXMaxT set to 6.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00766 0.00766 0.00766 Eigenvalues --- 0.03430 0.04688 0.05210 0.05212 0.06115 Eigenvalues --- 0.06115 0.06115 0.06359 0.06389 0.06389 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16790 0.17611 Eigenvalues --- 0.17613 0.29741 0.35740 0.35740 0.36517 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.47795 RFO step: Lambda=-5.27555415D-04 EMin= 2.29999898D-03 Quartic linear search produced a step of 0.12573. Iteration 1 RMS(Cart)= 0.00887352 RMS(Int)= 0.00007640 Iteration 2 RMS(Cart)= 0.00011929 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10357 0.01210 0.00555 0.03723 0.04278 2.14635 R2 3.37748 -0.00015 -0.02458 -0.01302 -0.03761 3.33988 R3 2.85374 -0.00160 0.00057 -0.00178 -0.00121 2.85253 R4 2.85369 -0.00159 0.00056 -0.00173 -0.00117 2.85252 R5 2.85377 -0.00160 0.00058 -0.00178 -0.00121 2.85257 R6 2.07005 -0.00171 0.00061 -0.00311 -0.00250 2.06755 R7 2.06508 -0.00128 0.00052 -0.00203 -0.00151 2.06356 R8 2.06510 -0.00128 0.00052 -0.00205 -0.00153 2.06357 R9 2.07003 -0.00170 0.00061 -0.00310 -0.00249 2.06754 R10 2.06508 -0.00127 0.00052 -0.00203 -0.00151 2.06357 R11 2.06508 -0.00127 0.00052 -0.00202 -0.00150 2.06358 R12 2.06507 -0.00128 0.00052 -0.00205 -0.00153 2.06354 R13 2.06509 -0.00128 0.00052 -0.00205 -0.00153 2.06357 R14 2.07004 -0.00171 0.00061 -0.00310 -0.00249 2.06755 A1 1.85758 -0.00003 -0.00180 -0.00323 -0.00500 1.85258 A2 1.85770 0.00000 -0.00179 -0.00263 -0.00439 1.85331 A3 1.85743 -0.00005 -0.00181 -0.00345 -0.00524 1.85219 A4 1.96069 0.00001 0.00163 0.00275 0.00429 1.96497 A5 1.96046 0.00003 0.00160 0.00270 0.00422 1.96468 A6 1.96058 0.00002 0.00162 0.00275 0.00428 1.96486 A7 1.91430 0.00052 0.00037 0.00355 0.00392 1.91822 A8 1.88076 0.00059 -0.00263 0.00353 0.00088 1.88164 A9 1.88060 0.00057 -0.00263 0.00342 0.00077 1.88137 A10 1.93916 -0.00056 0.00203 -0.00320 -0.00117 1.93798 A11 1.93921 -0.00055 0.00203 -0.00316 -0.00113 1.93808 A12 1.90796 -0.00051 0.00062 -0.00373 -0.00316 1.90480 A13 1.91430 0.00054 0.00037 0.00365 0.00402 1.91832 A14 1.88067 0.00058 -0.00263 0.00349 0.00084 1.88150 A15 1.88064 0.00059 -0.00263 0.00355 0.00090 1.88154 A16 1.93917 -0.00056 0.00203 -0.00328 -0.00125 1.93792 A17 1.93920 -0.00057 0.00203 -0.00331 -0.00128 1.93792 A18 1.90801 -0.00051 0.00063 -0.00368 -0.00311 1.90490 A19 1.88068 0.00057 -0.00263 0.00339 0.00074 1.88141 A20 1.88068 0.00059 -0.00263 0.00351 0.00086 1.88154 A21 1.91433 0.00052 0.00038 0.00352 0.00389 1.91822 A22 1.90796 -0.00051 0.00063 -0.00376 -0.00319 1.90477 A23 1.93916 -0.00054 0.00203 -0.00310 -0.00107 1.93809 A24 1.93919 -0.00055 0.00203 -0.00316 -0.00113 1.93806 A25 3.13958 0.00003 -0.00025 0.01380 0.01356 3.15314 A26 3.14458 -0.00004 0.00036 -0.01600 -0.01564 3.12894 D1 3.14019 -0.00002 0.00004 -0.00030 -0.00025 3.13994 D2 -1.02988 -0.00002 0.00113 0.00006 0.00118 -1.02870 D3 1.02710 -0.00001 -0.00104 -0.00064 -0.00167 1.02544 D4 -1.11643 -0.00003 -0.00232 -0.00395 -0.00629 -1.12272 D5 0.99669 -0.00003 -0.00123 -0.00360 -0.00486 0.99183 D6 3.05367 -0.00002 -0.00341 -0.00430 -0.00770 3.04597 D7 1.11406 0.00004 0.00244 0.00437 0.00683 1.12089 D8 -3.05601 0.00003 0.00353 0.00473 0.00827 -3.04774 D9 -0.99902 0.00005 0.00136 0.00403 0.00542 -0.99360 D10 3.14129 0.00000 0.00001 0.00018 0.00019 3.14148 D11 -1.02882 -0.00001 0.00110 0.00048 0.00157 -1.02725 D12 1.02819 0.00002 -0.00108 -0.00011 -0.00117 1.02702 D13 1.11480 0.00003 0.00238 0.00420 0.00659 1.12139 D14 -3.05532 0.00002 0.00347 0.00450 0.00797 -3.04735 D15 -0.99831 0.00005 0.00129 0.00391 0.00523 -0.99308 D16 -1.11563 -0.00004 -0.00238 -0.00410 -0.00650 -1.12213 D17 0.99745 -0.00005 -0.00130 -0.00380 -0.00512 0.99232 D18 3.05445 -0.00003 -0.00347 -0.00439 -0.00786 3.04659 D19 -1.02861 0.00001 0.00111 0.00088 0.00198 -1.02663 D20 1.02837 0.00002 -0.00106 0.00012 -0.00093 1.02744 D21 3.14149 0.00001 0.00003 0.00050 0.00053 -3.14116 D22 0.99761 -0.00004 -0.00128 -0.00365 -0.00496 0.99265 D23 3.05459 -0.00003 -0.00346 -0.00441 -0.00787 3.04672 D24 -1.11548 -0.00004 -0.00237 -0.00403 -0.00641 -1.12189 D25 -3.05503 0.00002 0.00349 0.00467 0.00816 -3.04687 D26 -0.99806 0.00003 0.00132 0.00391 0.00526 -0.99280 D27 1.11507 0.00003 0.00240 0.00429 0.00671 1.12178 Item Value Threshold Converged? Maximum Force 0.012095 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.043429 0.001800 NO RMS Displacement 0.008806 0.001200 NO Predicted change in Energy=-2.926428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.611470 -0.184266 -0.000082 2 7 0 0.318085 0.904824 0.133528 3 6 0 0.953603 1.355138 1.426547 4 1 0 0.709818 2.404832 1.615681 5 1 0 0.574834 0.714579 2.225708 6 1 0 2.032508 1.213469 1.335192 7 6 0 -1.190159 0.930551 0.189098 8 1 0 -1.540790 1.958898 0.317939 9 1 0 -1.565921 0.502127 -0.742409 10 1 0 -1.504268 0.301734 1.024795 11 6 0 0.866384 1.637011 -1.067263 12 1 0 1.947993 1.487806 -1.083928 13 1 0 0.429155 1.187036 -1.961019 14 1 0 0.617445 2.700345 -1.000846 15 17 0 1.041034 -1.886529 -0.203626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.135800 0.000000 3 C 2.126521 1.509491 0.000000 4 H 3.053488 2.144821 1.094102 0.000000 5 H 2.400710 2.116443 1.091990 1.802029 0.000000 6 H 2.399160 2.116248 1.091994 1.802090 1.779530 7 C 2.127081 1.509487 2.511428 2.796169 2.703633 8 H 3.053933 2.144877 2.795628 2.635950 3.108662 9 H 2.400669 2.116343 3.432200 3.789441 3.665745 10 H 2.400608 2.116375 2.704108 3.110361 2.436247 11 C 2.126242 1.509513 2.511204 2.795040 3.432134 12 H 2.399342 2.116287 2.703497 3.108361 3.665671 13 H 2.399787 2.116390 3.432041 3.788744 4.215818 14 H 3.053283 2.144835 2.795499 2.634781 3.788896 15 Cl 1.767387 2.903098 3.629534 4.672832 3.589537 6 7 8 9 10 6 H 0.000000 7 C 3.432078 0.000000 8 H 3.789318 1.094093 0.000000 9 H 4.215581 1.091993 1.801985 0.000000 10 H 3.665569 1.092001 1.801991 1.779598 0.000000 11 C 2.703890 2.511354 2.795868 2.703627 3.432151 12 H 2.436092 3.432073 3.789296 3.665486 4.215637 13 H 3.665575 2.703879 3.109678 2.436070 3.665647 14 H 3.109706 2.795633 2.635699 3.109024 3.789224 15 Cl 3.600135 3.615023 4.661025 3.576616 3.574364 11 12 13 14 15 11 C 0.000000 12 H 1.091979 0.000000 13 H 1.091992 1.779500 0.000000 14 H 1.094102 1.802086 1.802079 0.000000 15 Cl 3.632039 3.603283 3.592997 4.674869 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 -0.396903 -0.012154 -0.006132 2 7 0 0.738822 -0.000561 -0.000250 3 6 0 1.164612 -1.080155 0.965019 4 1 0 2.256604 -1.123795 1.017071 5 1 0 0.734757 -0.844286 1.940740 6 1 0 0.750801 -2.026616 0.610867 7 6 0 1.143184 1.379547 0.458382 8 1 0 2.234089 1.458111 0.486522 9 1 0 0.716079 2.102007 -0.240246 10 1 0 0.712860 1.541684 1.448836 11 6 0 1.168329 -0.289062 -1.418320 12 1 0 0.755255 -1.259485 -1.701283 13 1 0 0.740076 0.483297 -2.060587 14 1 0 2.260495 -0.292925 -1.483272 15 17 0 -2.164272 -0.004935 -0.002427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6043511 1.7326649 1.7326187 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.0286739026 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= 69 RedAO= T EigKep= 2.63D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.016553 0.001351 -0.002612 Ang= -1.93 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.161869067 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 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 0.000875643 -0.005792626 -0.000571624 2 7 -0.001196439 0.006100921 0.000662139 3 6 -0.001071647 -0.000638678 -0.002060449 4 1 0.000342702 -0.000672193 0.000165957 5 1 0.000252918 0.000654026 -0.000240334 6 1 -0.000561272 0.000431076 0.000319609 7 6 0.002406659 -0.000073906 -0.000089083 8 1 -0.000020261 -0.000721999 -0.000086769 9 1 -0.000074108 0.000435606 0.000612422 10 1 -0.000102389 0.000557256 -0.000496710 11 6 -0.000938373 -0.001061086 0.001947649 12 1 -0.000565323 0.000492436 -0.000170040 13 1 0.000262327 0.000606561 0.000348485 14 1 0.000336645 -0.000611949 -0.000352297 15 17 0.000052918 0.000294555 0.000011046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100921 RMS 0.001463736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005578124 RMS 0.000876050 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -4.04D-04 DEPred=-2.93D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.1686D+00 2.0646D-01 Trust test= 1.38D+00 RLast= 6.88D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00239 0.00766 0.00766 0.00766 Eigenvalues --- 0.03554 0.04092 0.05227 0.05285 0.06083 Eigenvalues --- 0.06083 0.06083 0.06381 0.06382 0.06462 Eigenvalues --- 0.15832 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.17247 0.17747 Eigenvalues --- 0.17750 0.21205 0.35740 0.35744 0.37195 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38083 0.40762 RFO step: Lambda=-2.09207428D-04 EMin= 2.29936207D-03 Quartic linear search produced a step of 1.01756. Iteration 1 RMS(Cart)= 0.05245118 RMS(Int)= 0.00379176 Iteration 2 RMS(Cart)= 0.00413577 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00001569 RMS(Int)= 0.00001690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14635 0.00558 0.04353 0.01648 0.06001 2.20636 R2 3.33988 -0.00027 -0.03827 -0.03985 -0.07812 3.26176 R3 2.85253 -0.00206 -0.00124 -0.00665 -0.00789 2.84464 R4 2.85252 -0.00221 -0.00119 -0.00752 -0.00871 2.84381 R5 2.85257 -0.00202 -0.00123 -0.00642 -0.00765 2.84492 R6 2.06755 -0.00069 -0.00254 0.00043 -0.00211 2.06544 R7 2.06356 -0.00065 -0.00154 -0.00015 -0.00169 2.06187 R8 2.06357 -0.00064 -0.00155 -0.00008 -0.00163 2.06194 R9 2.06754 -0.00068 -0.00254 0.00047 -0.00206 2.06547 R10 2.06357 -0.00067 -0.00154 -0.00026 -0.00179 2.06177 R11 2.06358 -0.00067 -0.00153 -0.00027 -0.00180 2.06178 R12 2.06354 -0.00063 -0.00156 -0.00002 -0.00158 2.06196 R13 2.06357 -0.00064 -0.00155 -0.00009 -0.00165 2.06192 R14 2.06755 -0.00069 -0.00253 0.00043 -0.00210 2.06545 A1 1.85258 0.00016 -0.00508 0.00290 -0.00217 1.85041 A2 1.85331 -0.00005 -0.00447 -0.00420 -0.00865 1.84466 A3 1.85219 0.00021 -0.00533 0.00457 -0.00074 1.85146 A4 1.96497 -0.00007 0.00436 -0.00121 0.00308 1.96806 A5 1.96468 -0.00013 0.00429 -0.00051 0.00372 1.96840 A6 1.96486 -0.00008 0.00436 -0.00111 0.00317 1.96804 A7 1.91822 0.00030 0.00399 0.00165 0.00562 1.92385 A8 1.88164 0.00034 0.00090 0.00107 0.00196 1.88359 A9 1.88137 0.00046 0.00078 0.00259 0.00336 1.88473 A10 1.93798 -0.00039 -0.00119 -0.00248 -0.00369 1.93429 A11 1.93808 -0.00045 -0.00115 -0.00315 -0.00432 1.93375 A12 1.90480 -0.00022 -0.00322 0.00060 -0.00262 1.90218 A13 1.91832 0.00019 0.00409 0.00052 0.00460 1.92292 A14 1.88150 0.00039 0.00085 0.00156 0.00240 1.88391 A15 1.88154 0.00037 0.00091 0.00129 0.00220 1.88374 A16 1.93792 -0.00034 -0.00127 -0.00157 -0.00285 1.93507 A17 1.93792 -0.00033 -0.00131 -0.00143 -0.00275 1.93517 A18 1.90490 -0.00023 -0.00317 -0.00020 -0.00337 1.90153 A19 1.88141 0.00045 0.00075 0.00258 0.00332 1.88473 A20 1.88154 0.00036 0.00087 0.00132 0.00218 1.88372 A21 1.91822 0.00032 0.00396 0.00191 0.00585 1.92407 A22 1.90477 -0.00021 -0.00324 0.00076 -0.00249 1.90228 A23 1.93809 -0.00046 -0.00109 -0.00340 -0.00451 1.93358 A24 1.93806 -0.00041 -0.00115 -0.00288 -0.00404 1.93402 A25 3.15314 -0.00030 0.01380 -0.15267 -0.13887 3.01427 A26 3.12894 0.00026 -0.01591 0.10721 0.09130 3.22024 D1 3.13994 0.00010 -0.00026 0.00601 0.00575 -3.13750 D2 -1.02870 0.00002 0.00120 0.00462 0.00582 -1.02288 D3 1.02544 0.00018 -0.00170 0.00727 0.00557 1.03101 D4 -1.12272 0.00010 -0.00640 0.00206 -0.00435 -1.12707 D5 0.99183 0.00002 -0.00494 0.00067 -0.00428 0.98756 D6 3.04597 0.00019 -0.00784 0.00333 -0.00453 3.04144 D7 1.12089 -0.00018 0.00695 -0.00096 0.00600 1.12690 D8 -3.04774 -0.00026 0.00841 -0.00235 0.00607 -3.04167 D9 -0.99360 -0.00009 0.00551 0.00030 0.00583 -0.98778 D10 3.14148 -0.00002 0.00020 -0.00050 -0.00030 3.14118 D11 -1.02725 -0.00008 0.00159 -0.00114 0.00046 -1.02679 D12 1.02702 0.00005 -0.00119 0.00014 -0.00106 1.02596 D13 1.12139 -0.00014 0.00671 -0.00082 0.00590 1.12729 D14 -3.04735 -0.00021 0.00811 -0.00146 0.00666 -3.04069 D15 -0.99308 -0.00008 0.00532 -0.00018 0.00514 -0.98794 D16 -1.12213 0.00016 -0.00661 0.00189 -0.00473 -1.12686 D17 0.99232 0.00010 -0.00521 0.00125 -0.00397 0.98835 D18 3.04659 0.00022 -0.00800 0.00252 -0.00549 3.04110 D19 -1.02663 -0.00017 0.00201 -0.00522 -0.00320 -1.02983 D20 1.02744 0.00001 -0.00094 -0.00225 -0.00319 1.02425 D21 -3.14116 -0.00008 0.00054 -0.00380 -0.00327 3.13876 D22 0.99265 0.00008 -0.00505 0.00074 -0.00432 0.98833 D23 3.04672 0.00026 -0.00801 0.00371 -0.00431 3.04241 D24 -1.12189 0.00017 -0.00653 0.00216 -0.00438 -1.12627 D25 -3.04687 -0.00019 0.00831 -0.00233 0.00599 -3.04088 D26 -0.99280 -0.00001 0.00535 0.00064 0.00600 -0.98681 D27 1.12178 -0.00011 0.00683 -0.00092 0.00592 1.12770 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.319559 0.001800 NO RMS Displacement 0.051911 0.001200 NO Predicted change in Energy=-2.215123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.569096 -0.220750 -0.005255 2 7 0 0.297377 0.906318 0.132860 3 6 0 0.946002 1.335107 1.421815 4 1 0 0.730176 2.387785 1.621586 5 1 0 0.557500 0.701129 2.220332 6 1 0 2.020705 1.170803 1.329165 7 6 0 -1.205443 0.958397 0.191822 8 1 0 -1.542070 1.990118 0.321775 9 1 0 -1.593008 0.537146 -0.737003 10 1 0 -1.530644 0.335278 1.026298 11 6 0 0.858252 1.620652 -1.067796 12 1 0 1.935384 1.447764 -1.089979 13 1 0 0.409607 1.181138 -1.960033 14 1 0 0.638120 2.689617 -1.008784 15 17 0 1.210137 -1.812948 -0.187489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.167557 0.000000 3 C 2.144593 1.505317 0.000000 4 H 3.078475 2.144379 1.092986 0.000000 5 H 2.408990 2.113600 1.091097 1.798088 0.000000 6 H 2.413351 2.114463 1.091130 1.797781 1.776440 7 C 2.139677 1.504877 2.506693 2.798927 2.699816 8 H 3.074396 2.143333 2.798147 2.647781 3.110339 9 H 2.405110 2.113411 3.426924 3.792754 3.660247 10 H 2.404616 2.113286 2.699976 3.111022 2.433087 11 C 2.145545 1.505466 2.507468 2.799583 3.427500 12 H 2.413981 2.114608 2.701976 3.112675 3.662538 13 H 2.410784 2.113840 3.427582 3.792987 4.210431 14 H 3.079297 2.144671 2.799517 2.649230 3.793122 15 Cl 1.726047 2.886202 3.545403 4.598833 3.541767 6 7 8 9 10 6 H 0.000000 7 C 3.427345 0.000000 8 H 3.792027 1.093002 0.000000 9 H 4.210640 1.091043 1.798537 0.000000 10 H 3.660861 1.091047 1.798605 1.775914 0.000000 11 C 2.701681 2.506801 2.798027 2.700386 3.426987 12 H 2.436441 3.427431 3.792081 3.661060 4.210653 13 H 3.662590 2.699718 3.109684 2.433309 3.660358 14 H 3.111967 2.799517 2.648190 3.112061 3.793152 15 Cl 3.443839 3.695844 4.722003 3.698991 3.687823 11 12 13 14 15 11 C 0.000000 12 H 1.091144 0.000000 13 H 1.091119 1.776535 0.000000 14 H 1.092989 1.797689 1.797944 0.000000 15 Cl 3.562075 3.460161 3.570338 4.612464 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 -0.423003 -0.000925 0.124929 2 7 0 0.738453 -0.000035 0.005737 3 6 0 1.066936 -1.178246 -0.871702 4 1 0 2.146923 -1.245173 -1.025866 5 1 0 0.688469 -2.077078 -0.382463 6 1 0 0.547427 -1.045834 -1.822040 7 6 0 1.290637 -0.139568 1.398676 8 1 0 2.383286 -0.147402 1.372004 9 1 0 0.922297 0.698861 1.991750 10 1 0 0.905352 -1.068764 1.821210 11 6 0 1.091255 1.317560 -0.631368 12 1 0 0.570605 1.379258 -1.588297 13 1 0 0.729995 2.113730 0.021431 14 1 0 2.172535 1.391799 -0.772607 15 17 0 -2.147413 0.000194 0.049774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6285352 1.7535684 1.7513660 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.8141496255 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.781444 -0.623510 -0.019133 0.014642 Ang= -77.21 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.161713935 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0048 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 0.005319098 0.002888396 0.000538042 2 7 -0.003500403 -0.001638622 -0.000451894 3 6 -0.000310523 -0.000760758 -0.001340700 4 1 -0.000292856 0.000410902 -0.000081345 5 1 0.000040728 0.000201870 0.000252512 6 1 -0.000122990 -0.000285780 -0.000156074 7 6 0.001476357 0.000877770 0.000073793 8 1 -0.000735603 0.000175363 0.000050231 9 1 -0.000389993 0.000550792 -0.000430024 10 1 -0.000328092 0.000424343 0.000554144 11 6 -0.000267966 -0.001058596 0.001228327 12 1 -0.000086163 -0.000284427 0.000123949 13 1 -0.000022545 0.000301116 -0.000219506 14 1 -0.000271232 0.000374739 0.000172170 15 17 -0.000507818 -0.002177108 -0.000313626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005319098 RMS 0.001229973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003700938 RMS 0.000767195 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= 1.55D-04 DEPred=-2.22D-04 R=-7.00D-01 Trust test=-7.00D-01 RLast= 1.96D-01 DXMaxT set to 3.47D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00230 0.00424 0.00765 0.00766 0.00768 Eigenvalues --- 0.02757 0.03961 0.05261 0.06035 0.06037 Eigenvalues --- 0.06042 0.06116 0.06352 0.06373 0.06526 Eigenvalues --- 0.15322 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16194 0.16637 0.17553 Eigenvalues --- 0.17866 0.17991 0.35740 0.35901 0.37188 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.38419 0.39780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.19857806D-03. DidBck=T Rises=T En-DIIS coefs: 0.44192 0.55808 Iteration 1 RMS(Cart)= 0.07651640 RMS(Int)= 0.01641861 Iteration 2 RMS(Cart)= 0.03862028 RMS(Int)= 0.00204036 Iteration 3 RMS(Cart)= 0.00208877 RMS(Int)= 0.00000980 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20636 0.00042 -0.03349 0.11640 0.08291 2.28927 R2 3.26176 0.00185 0.04360 -0.16698 -0.12339 3.13837 R3 2.84464 -0.00156 0.00440 -0.01392 -0.00952 2.83512 R4 2.84381 0.00006 0.00486 -0.01348 -0.00862 2.83518 R5 2.84492 -0.00160 0.00427 -0.01356 -0.00929 2.83563 R6 2.06544 0.00044 0.00118 -0.00199 -0.00081 2.06464 R7 2.06187 0.00005 0.00094 -0.00182 -0.00087 2.06100 R8 2.06194 -0.00008 0.00091 -0.00187 -0.00095 2.06098 R9 2.06547 0.00040 0.00115 -0.00196 -0.00081 2.06467 R10 2.06177 0.00029 0.00100 -0.00174 -0.00073 2.06104 R11 2.06178 0.00028 0.00101 -0.00176 -0.00076 2.06103 R12 2.06196 -0.00004 0.00088 -0.00174 -0.00086 2.06110 R13 2.06192 0.00007 0.00092 -0.00174 -0.00082 2.06110 R14 2.06545 0.00043 0.00117 -0.00199 -0.00081 2.06464 A1 1.85041 -0.00056 0.00121 -0.00984 -0.00862 1.84179 A2 1.84466 0.00158 0.00483 -0.00647 -0.00162 1.84304 A3 1.85146 -0.00046 0.00041 -0.00677 -0.00635 1.84511 A4 1.96806 -0.00034 -0.00172 0.00653 0.00477 1.97283 A5 1.96840 0.00021 -0.00207 0.00652 0.00440 1.97280 A6 1.96804 -0.00035 -0.00177 0.00677 0.00496 1.97300 A7 1.92385 -0.00038 -0.00314 0.00925 0.00612 1.92997 A8 1.88359 0.00053 -0.00109 -0.00091 -0.00200 1.88159 A9 1.88473 -0.00037 -0.00188 -0.00086 -0.00273 1.88200 A10 1.93429 -0.00010 0.00206 -0.00227 -0.00021 1.93409 A11 1.93375 0.00035 0.00241 -0.00224 0.00018 1.93394 A12 1.90218 -0.00004 0.00146 -0.00302 -0.00156 1.90062 A13 1.92292 0.00067 -0.00257 0.00968 0.00712 1.93003 A14 1.88391 0.00034 -0.00134 -0.00041 -0.00175 1.88216 A15 1.88374 0.00030 -0.00123 -0.00086 -0.00208 1.88165 A16 1.93507 -0.00069 0.00159 -0.00288 -0.00129 1.93378 A17 1.93517 -0.00067 0.00153 -0.00268 -0.00114 1.93403 A18 1.90153 0.00009 0.00188 -0.00286 -0.00098 1.90055 A19 1.88473 -0.00038 -0.00185 -0.00094 -0.00279 1.88194 A20 1.88372 0.00056 -0.00122 -0.00045 -0.00167 1.88205 A21 1.92407 -0.00036 -0.00327 0.00964 0.00638 1.93045 A22 1.90228 -0.00001 0.00139 -0.00264 -0.00126 1.90103 A23 1.93358 0.00034 0.00252 -0.00264 -0.00011 1.93347 A24 1.93402 -0.00013 0.00225 -0.00298 -0.00073 1.93330 A25 3.01427 0.00370 0.07750 0.23896 0.31646 3.33073 A26 3.22024 -0.00187 -0.05095 -0.07505 -0.12600 3.09424 D1 -3.13750 -0.00078 -0.00321 0.00086 -0.00235 -3.13985 D2 -1.02288 -0.00080 -0.00325 0.00307 -0.00018 -1.02306 D3 1.03101 -0.00076 -0.00311 -0.00144 -0.00454 1.02647 D4 -1.12707 0.00060 0.00243 -0.00944 -0.00702 -1.13408 D5 0.98756 0.00059 0.00239 -0.00722 -0.00485 0.98271 D6 3.04144 0.00063 0.00253 -0.01173 -0.00921 3.03224 D7 1.12690 -0.00001 -0.00335 0.01155 0.00820 1.13510 D8 -3.04167 -0.00002 -0.00339 0.01376 0.01037 -3.03129 D9 -0.98778 0.00002 -0.00325 0.00925 0.00601 -0.98177 D10 3.14118 -0.00005 0.00017 -0.00116 -0.00099 3.14019 D11 -1.02679 -0.00027 -0.00026 0.00088 0.00062 -1.02617 D12 1.02596 0.00018 0.00059 -0.00316 -0.00257 1.02339 D13 1.12729 -0.00015 -0.00329 0.01117 0.00788 1.13517 D14 -3.04069 -0.00037 -0.00372 0.01321 0.00949 -3.03120 D15 -0.98794 0.00008 -0.00287 0.00916 0.00630 -0.98164 D16 -1.12686 0.00017 0.00264 -0.00968 -0.00705 -1.13391 D17 0.98835 -0.00005 0.00222 -0.00765 -0.00544 0.98291 D18 3.04110 0.00040 0.00306 -0.01169 -0.00863 3.03247 D19 -1.02983 0.00078 0.00179 0.00529 0.00708 -1.02276 D20 1.02425 0.00086 0.00178 0.00144 0.00322 1.02747 D21 3.13876 0.00083 0.00182 0.00330 0.00512 -3.13931 D22 0.98833 -0.00006 0.00241 -0.00724 -0.00484 0.98349 D23 3.04241 0.00002 0.00240 -0.01109 -0.00869 3.03372 D24 -1.12627 -0.00001 0.00244 -0.00923 -0.00679 -1.13306 D25 -3.04088 -0.00066 -0.00334 0.01363 0.01029 -3.03060 D26 -0.98681 -0.00058 -0.00335 0.00977 0.00643 -0.98037 D27 1.12770 -0.00062 -0.00331 0.01163 0.00833 1.13604 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.695955 0.001800 NO RMS Displacement 0.106813 0.001200 NO Predicted change in Energy=-6.826291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.670744 -0.231005 0.017477 2 7 0 0.333186 0.925450 0.144868 3 6 0 0.954214 1.385789 1.430654 4 1 0 0.698293 2.429313 1.628756 5 1 0 0.587807 0.738703 2.228469 6 1 0 2.034212 1.261667 1.343121 7 6 0 -1.166273 0.905251 0.191339 8 1 0 -1.560636 1.917530 0.307485 9 1 0 -1.523246 0.454550 -0.735465 10 1 0 -1.465601 0.274274 1.029065 11 6 0 0.873983 1.641582 -1.057773 12 1 0 1.956397 1.507824 -1.067319 13 1 0 0.451454 1.169565 -1.945618 14 1 0 0.614804 2.702367 -1.022436 15 17 0 0.841854 -1.855306 -0.283307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.211430 0.000000 3 C 2.165975 1.500279 0.000000 4 H 3.110349 2.144022 1.092558 0.000000 5 H 2.415719 2.107392 1.090634 1.797227 0.000000 6 H 2.417528 2.107687 1.090625 1.797127 1.774660 7 C 2.167011 1.500315 2.502655 2.804557 2.693405 8 H 3.111168 2.144114 2.805126 2.666541 3.113779 9 H 2.418781 2.107859 3.420100 3.797955 3.649958 10 H 2.417145 2.107479 2.692999 3.112276 2.422963 11 C 2.168882 1.500550 2.502826 2.805143 3.420011 12 H 2.419341 2.107931 2.694278 3.114609 3.650590 13 H 2.421451 2.108011 3.420341 3.797900 4.198480 14 H 3.112751 2.144607 2.804680 2.666523 3.798037 15 Cl 1.660754 2.859140 3.668104 4.694098 3.619730 6 7 8 9 10 6 H 0.000000 7 C 3.420049 0.000000 8 H 3.798109 1.092575 0.000000 9 H 4.198507 1.090655 1.797068 0.000000 10 H 3.649968 1.090648 1.797220 1.774652 0.000000 11 C 2.693466 2.503021 2.804897 2.694371 3.420245 12 H 2.424226 3.420290 3.798350 3.650675 4.198398 13 H 3.650946 2.693230 3.111981 2.423871 3.650395 14 H 3.112265 2.806263 2.667808 3.115492 3.798997 15 Cl 3.712480 3.446525 4.511683 3.336702 3.403202 11 12 13 14 15 11 C 0.000000 12 H 1.090689 0.000000 13 H 1.090688 1.775016 0.000000 14 H 1.092560 1.796891 1.796783 0.000000 15 Cl 3.581767 3.628709 3.473547 4.622796 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 -0.464104 -0.000826 -0.167109 2 7 0 0.736607 0.000004 -0.006318 3 6 0 1.289925 -0.854953 -1.108010 4 1 0 2.378803 -0.912565 -1.039392 5 1 0 0.842954 -1.845695 -1.017846 6 1 0 0.984366 -0.414710 -2.057896 7 6 0 0.961337 -0.582386 1.357963 8 1 0 2.028722 -0.621226 1.587965 9 1 0 0.432283 0.041859 2.079036 10 1 0 0.525758 -1.582208 1.369770 11 6 0 1.159454 1.436086 -0.108881 12 1 0 0.856422 1.804160 -1.089848 13 1 0 0.626132 1.997027 0.659567 14 1 0 2.240000 1.529147 0.023210 15 17 0 -2.121875 0.000737 -0.067627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6529142 1.7855407 1.7817929 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 238.9720225527 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986032 -0.158544 0.051028 -0.001028 Ang= -19.18 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.160806085 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0048 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 -0.008652591 0.007384301 -0.002021739 2 7 0.006187672 -0.004017672 0.001561149 3 6 -0.000905986 -0.000133555 -0.001349646 4 1 0.000073815 0.001052330 0.000719231 5 1 -0.000438814 0.000287925 0.001045667 6 1 0.000963858 0.001040708 0.000419600 7 6 0.001369836 -0.001040455 -0.000319425 8 1 -0.000021136 0.001163850 0.000189195 9 1 -0.000344559 -0.000332407 -0.000096766 10 1 -0.000693783 -0.000126518 0.000188840 11 6 -0.000641134 -0.001183361 0.001051495 12 1 0.000782353 0.000917588 -0.000379212 13 1 -0.000212160 0.000039296 -0.000599577 14 1 -0.000149148 0.001110426 -0.000044262 15 17 0.002681776 -0.006162454 -0.000364550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008652591 RMS 0.002380002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641258 RMS 0.001353189 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 2 3 5 6 4 DE= 1.06D-03 DEPred=-6.83D-04 R=-1.56D+00 Trust test=-1.56D+00 RLast= 3.14D-01 DXMaxT set to 1.74D-01 ITU= -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00763 0.00765 0.00766 0.02039 Eigenvalues --- 0.03023 0.03975 0.05369 0.05786 0.06000 Eigenvalues --- 0.06002 0.06003 0.06256 0.06373 0.06794 Eigenvalues --- 0.10870 0.15227 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16352 0.16738 Eigenvalues --- 0.18026 0.18199 0.35119 0.35756 0.35951 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37252 0.39911 RFO step: Lambda=-4.21413396D-04 EMin= 2.37614667D-03 Quartic linear search produced a step of -0.77137. Iteration 1 RMS(Cart)= 0.06241905 RMS(Int)= 0.00758808 Iteration 2 RMS(Cart)= 0.01852904 RMS(Int)= 0.00044537 Iteration 3 RMS(Cart)= 0.00046366 RMS(Int)= 0.00004100 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28927 -0.00257 -0.11024 0.04604 -0.06421 2.22506 R2 3.13837 0.00637 0.15544 -0.01334 0.14210 3.28047 R3 2.83512 0.00128 0.01343 -0.01289 0.00054 2.83566 R4 2.83518 -0.00031 0.01337 -0.01288 0.00049 2.83567 R5 2.83563 0.00032 0.01306 -0.01322 -0.00016 2.83547 R6 2.06464 0.00112 0.00225 -0.00073 0.00152 2.06615 R7 2.06100 0.00074 0.00198 -0.00152 0.00046 2.06146 R8 2.06098 0.00079 0.00200 -0.00157 0.00042 2.06141 R9 2.06467 0.00111 0.00221 -0.00072 0.00149 2.06616 R10 2.06104 0.00033 0.00195 -0.00161 0.00034 2.06138 R11 2.06103 0.00041 0.00197 -0.00160 0.00037 2.06140 R12 2.06110 0.00067 0.00188 -0.00152 0.00036 2.06147 R13 2.06110 0.00055 0.00190 -0.00155 0.00035 2.06145 R14 2.06464 0.00111 0.00225 -0.00074 0.00150 2.06614 A1 1.84179 0.00160 0.00832 0.00622 0.01459 1.85638 A2 1.84304 -0.00101 0.00792 0.00405 0.01202 1.85506 A3 1.84511 0.00030 0.00547 0.00455 0.01007 1.85518 A4 1.97283 -0.00024 -0.00606 -0.00419 -0.01039 1.96244 A5 1.97280 -0.00061 -0.00626 -0.00406 -0.01047 1.96233 A6 1.97300 0.00011 -0.00627 -0.00427 -0.01068 1.96232 A7 1.92997 0.00036 -0.00906 0.00336 -0.00567 1.92429 A8 1.88159 0.00070 0.00004 0.00798 0.00800 1.88959 A9 1.88200 0.00115 -0.00049 0.00795 0.00745 1.88944 A10 1.93409 -0.00082 0.00301 -0.00871 -0.00568 1.92841 A11 1.93394 -0.00104 0.00319 -0.00859 -0.00537 1.92856 A12 1.90062 -0.00027 0.00323 -0.00117 0.00198 1.90260 A13 1.93003 -0.00082 -0.00904 0.00311 -0.00590 1.92413 A14 1.88216 0.00039 -0.00051 0.00776 0.00723 1.88939 A15 1.88165 0.00095 -0.00009 0.00807 0.00796 1.88962 A16 1.93378 0.00016 0.00319 -0.00810 -0.00488 1.92890 A17 1.93403 -0.00014 0.00300 -0.00834 -0.00531 1.92872 A18 1.90055 -0.00049 0.00335 -0.00171 0.00157 1.90212 A19 1.88194 0.00126 -0.00041 0.00798 0.00755 1.88950 A20 1.88205 0.00029 -0.00040 0.00777 0.00736 1.88941 A21 1.93045 -0.00021 -0.00944 0.00305 -0.00636 1.92409 A22 1.90103 -0.00031 0.00289 -0.00116 0.00166 1.90269 A23 1.93347 -0.00073 0.00356 -0.00843 -0.00484 1.92863 A24 1.93330 -0.00023 0.00367 -0.00842 -0.00472 1.92857 A25 3.33073 -0.00664 -0.13698 -0.09323 -0.23022 3.10051 A26 3.09424 0.00121 0.02677 -0.09156 -0.06480 3.02944 D1 -3.13985 0.00051 -0.00262 0.00120 -0.00142 -3.14128 D2 -1.02306 0.00017 -0.00435 -0.00239 -0.00677 -1.02983 D3 1.02647 0.00084 -0.00079 0.00466 0.00390 1.03036 D4 -1.13408 0.00013 0.00877 0.00765 0.01640 -1.11768 D5 0.98271 -0.00021 0.00704 0.00406 0.01105 0.99376 D6 3.03224 0.00046 0.01059 0.01112 0.02172 3.05396 D7 1.13510 -0.00049 -0.01096 -0.00593 -0.01687 1.11823 D8 -3.03129 -0.00084 -0.01269 -0.00952 -0.02222 -3.05351 D9 -0.98177 -0.00017 -0.00913 -0.00247 -0.01154 -0.99332 D10 3.14019 0.00050 0.00099 0.00180 0.00279 -3.14020 D11 -1.02617 0.00044 -0.00083 -0.00134 -0.00220 -1.02837 D12 1.02339 0.00057 0.00280 0.00502 0.00785 1.03124 D13 1.13517 -0.00069 -0.01063 -0.00596 -0.01657 1.11860 D14 -3.03120 -0.00074 -0.01246 -0.00910 -0.02156 -3.05276 D15 -0.98164 -0.00062 -0.00883 -0.00273 -0.01151 -0.99315 D16 -1.13391 0.00030 0.00909 0.00752 0.01659 -1.11732 D17 0.98291 0.00024 0.00726 0.00439 0.01160 0.99451 D18 3.03247 0.00037 0.01089 0.01075 0.02165 3.05412 D19 -1.02276 -0.00124 -0.00299 -0.00407 -0.00709 -1.02984 D20 1.02747 -0.00079 -0.00002 0.00291 0.00292 1.03039 D21 -3.13931 -0.00102 -0.00143 -0.00064 -0.00207 -3.14138 D22 0.98349 0.00055 0.00706 0.00406 0.01107 0.99456 D23 3.03372 0.00100 0.01003 0.01104 0.02108 3.05479 D24 -1.13306 0.00077 0.00862 0.00749 0.01608 -1.11698 D25 -3.03060 -0.00025 -0.01255 -0.00949 -0.02205 -3.05265 D26 -0.98037 0.00020 -0.00959 -0.00251 -0.01204 -0.99242 D27 1.13604 -0.00003 -0.01100 -0.00606 -0.01704 1.11900 Item Value Threshold Converged? Maximum Force 0.006641 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.374390 0.001800 NO RMS Displacement 0.078250 0.001200 NO Predicted change in Energy=-3.164929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.623184 -0.221395 -0.035507 2 7 0 0.319575 0.905538 0.120179 3 6 0 0.952987 1.339775 1.409333 4 1 0 0.709704 2.385245 1.617284 5 1 0 0.581217 0.695247 2.207069 6 1 0 2.032353 1.209055 1.320817 7 6 0 -1.179521 0.932986 0.180792 8 1 0 -1.533687 1.957457 0.323858 9 1 0 -1.566807 0.521345 -0.752204 10 1 0 -1.499927 0.298781 1.008480 11 6 0 0.858564 1.654089 -1.063276 12 1 0 1.940113 1.514680 -1.092250 13 1 0 0.420755 1.226548 -1.966347 14 1 0 0.611346 2.716154 -0.983725 15 17 0 1.031336 -1.907949 -0.085189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.177452 0.000000 3 C 2.152576 1.500564 0.000000 4 H 3.087681 2.140808 1.093360 0.000000 5 H 2.423044 2.113715 1.090877 1.794561 0.000000 6 H 2.423130 2.113590 1.090850 1.794635 1.776298 7 C 2.151541 1.500572 2.494471 2.782398 2.694907 8 H 3.086848 2.140701 2.782685 2.624645 3.100401 9 H 2.421029 2.113550 3.419274 3.777711 3.660813 10 H 2.422414 2.113722 2.694650 3.099427 2.434125 11 C 2.151546 1.500468 2.494295 2.782472 3.419277 12 H 2.421768 2.113571 2.694982 3.100543 3.661090 13 H 2.421913 2.113498 3.419256 3.777364 4.210158 14 H 3.086819 2.140575 2.781702 2.623819 3.777055 15 Cl 1.735950 2.909380 3.575954 4.629619 3.497668 6 7 8 9 10 6 H 0.000000 7 C 3.419358 0.000000 8 H 3.777655 1.093362 0.000000 9 H 4.210025 1.090835 1.794833 0.000000 10 H 3.661032 1.090845 1.794730 1.775955 0.000000 11 C 2.694390 2.494291 2.781913 2.694865 3.419285 12 H 2.434093 3.419228 3.777394 3.660715 4.210149 13 H 3.661011 2.693932 3.098243 2.433486 3.660514 14 H 3.098632 2.782623 2.624226 3.100828 3.777571 15 Cl 3.562949 3.609647 4.657041 3.618940 3.531722 11 12 13 14 15 11 C 0.000000 12 H 1.090882 0.000000 13 H 1.090873 1.776377 0.000000 14 H 1.093356 1.794698 1.794657 0.000000 15 Cl 3.697921 3.681635 3.706297 4.729280 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 -0.433664 -0.002088 0.093175 2 7 0 0.740497 -0.000063 0.005225 3 6 0 1.084960 1.028291 -1.031851 4 1 0 2.168761 1.082897 -1.165381 5 1 0 0.598702 0.747018 -1.966971 6 1 0 0.691682 1.990962 -0.702379 7 6 0 1.133738 -1.387142 -0.410815 8 1 0 2.220162 -1.458361 -0.511068 9 1 0 0.772922 -2.085838 0.345198 10 1 0 0.646834 -1.610028 -1.361179 11 6 0 1.263853 0.360003 1.364583 12 1 0 0.865204 1.338436 1.636191 13 1 0 0.901671 -0.381811 2.077703 14 1 0 2.356974 0.380875 1.355763 15 17 0 -2.168708 -0.000502 0.037110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6608273 1.7295759 1.7284325 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.3925125073 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Lowest energy guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.024509 0.999580 0.002792 -0.015226 Ang= 182.81 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754769 -0.655008 -0.034711 -0.009108 Ang= -81.99 deg. Keep R1 ints in memory in canonical form, NReq=3812552. 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) = -632.161866738 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0048 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 -0.001392916 0.001543411 0.004359603 2 7 0.001586443 -0.003641860 -0.003215111 3 6 0.000763193 0.000010084 0.001559819 4 1 -0.000347775 0.000498547 -0.000375576 5 1 -0.000003772 -0.000600132 -0.000236501 6 1 0.000215568 -0.000275171 -0.000116648 7 6 -0.001626213 -0.000175719 0.000205023 8 1 0.000161289 0.000550648 0.000011253 9 1 -0.000026905 -0.000118267 -0.000332512 10 1 0.000355298 -0.000448734 0.000137622 11 6 0.000448437 0.001185336 -0.001105497 12 1 0.000391795 -0.000031604 0.000220798 13 1 -0.000355213 -0.000086578 -0.000288079 14 1 -0.000094440 0.000475721 -0.000004765 15 17 -0.000074787 0.001114318 -0.000819428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359603 RMS 0.001177985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003363624 RMS 0.000688041 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 2 3 5 6 7 4 DE= 2.33D-06 DEPred=-3.16D-04 R=-7.36D-03 Trust test=-7.36D-03 RLast= 1.58D-01 DXMaxT set to 8.69D-02 ITU= -1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50733. Iteration 1 RMS(Cart)= 0.01754930 RMS(Int)= 0.00037592 Iteration 2 RMS(Cart)= 0.00061454 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22506 -0.00336 -0.03993 0.00000 -0.03993 2.18513 R2 3.28047 -0.00108 0.03014 0.00000 0.03014 3.31061 R3 2.83566 0.00087 0.00856 0.00000 0.00856 2.84421 R4 2.83567 0.00113 0.00855 0.00000 0.00855 2.84422 R5 2.83547 0.00184 0.00867 0.00000 0.00867 2.84414 R6 2.06615 0.00048 0.00071 0.00000 0.00071 2.06686 R7 2.06146 0.00018 0.00107 0.00000 0.00107 2.06253 R8 2.06141 0.00023 0.00110 0.00000 0.00110 2.06250 R9 2.06616 0.00046 0.00070 0.00000 0.00070 2.06686 R10 2.06138 0.00034 0.00111 0.00000 0.00111 2.06249 R11 2.06140 0.00026 0.00111 0.00000 0.00111 2.06251 R12 2.06147 0.00038 0.00105 0.00000 0.00105 2.06252 R13 2.06145 0.00042 0.00107 0.00000 0.00107 2.06252 R14 2.06614 0.00048 0.00072 0.00000 0.00072 2.06686 A1 1.85638 -0.00066 -0.00193 0.00000 -0.00193 1.85445 A2 1.85506 -0.00023 -0.00089 0.00000 -0.00089 1.85417 A3 1.85518 0.00086 -0.00151 0.00000 -0.00151 1.85366 A4 1.96244 0.00024 0.00129 0.00000 0.00129 1.96373 A5 1.96233 -0.00004 0.00119 0.00000 0.00120 1.96353 A6 1.96232 -0.00017 0.00129 0.00000 0.00130 1.96361 A7 1.92429 -0.00057 -0.00308 0.00000 -0.00307 1.92122 A8 1.88959 -0.00055 -0.00403 0.00000 -0.00402 1.88556 A9 1.88944 -0.00009 -0.00410 0.00000 -0.00409 1.88536 A10 1.92841 0.00064 0.00486 0.00000 0.00486 1.93327 A11 1.92856 0.00040 0.00483 0.00000 0.00483 1.93339 A12 1.90260 0.00014 0.00112 0.00000 0.00113 1.90373 A13 1.92413 -0.00033 -0.00295 0.00000 -0.00295 1.92119 A14 1.88939 0.00000 -0.00400 0.00000 -0.00399 1.88540 A15 1.88962 -0.00060 -0.00410 0.00000 -0.00409 1.88553 A16 1.92890 0.00020 0.00458 0.00000 0.00458 1.93348 A17 1.92872 0.00050 0.00467 0.00000 0.00467 1.93339 A18 1.90212 0.00021 0.00141 0.00000 0.00142 1.90354 A19 1.88950 -0.00024 -0.00410 0.00000 -0.00409 1.88541 A20 1.88941 -0.00007 -0.00399 0.00000 -0.00398 1.88542 A21 1.92409 0.00008 -0.00298 0.00000 -0.00298 1.92112 A22 1.90269 0.00023 0.00106 0.00000 0.00107 1.90376 A23 1.92863 0.00004 0.00480 0.00000 0.00480 1.93343 A24 1.92857 -0.00004 0.00481 0.00000 0.00482 1.93339 A25 3.10051 0.00122 0.02670 0.00000 0.02670 3.12721 A26 3.02944 0.00231 0.05048 0.00000 0.05048 3.07992 D1 -3.14128 0.00043 -0.00100 0.00000 -0.00100 3.14091 D2 -1.02983 0.00053 0.00057 0.00000 0.00058 -1.02925 D3 1.03036 0.00034 -0.00250 0.00000 -0.00250 1.02786 D4 -1.11768 -0.00013 -0.00255 0.00000 -0.00255 -1.12024 D5 0.99376 -0.00003 -0.00098 0.00000 -0.00098 0.99279 D6 3.05396 -0.00021 -0.00405 0.00000 -0.00405 3.04990 D7 1.11823 -0.00019 0.00135 0.00000 0.00135 1.11958 D8 -3.05351 -0.00009 0.00293 0.00000 0.00293 -3.05058 D9 -0.99332 -0.00027 -0.00015 0.00000 -0.00015 -0.99347 D10 -3.14020 -0.00059 -0.00076 0.00000 -0.00076 -3.14096 D11 -1.02837 -0.00055 0.00057 0.00000 0.00057 -1.02780 D12 1.03124 -0.00063 -0.00214 0.00000 -0.00215 1.02909 D13 1.11860 0.00022 0.00142 0.00000 0.00142 1.12001 D14 -3.05276 0.00026 0.00275 0.00000 0.00275 -3.05001 D15 -0.99315 0.00018 0.00004 0.00000 0.00003 -0.99312 D16 -1.11732 0.00021 -0.00244 0.00000 -0.00244 -1.11976 D17 0.99451 0.00026 -0.00111 0.00000 -0.00111 0.99340 D18 3.05412 0.00018 -0.00382 0.00000 -0.00382 3.05030 D19 -1.02984 0.00011 0.00163 0.00000 0.00163 -1.02821 D20 1.03039 0.00020 -0.00149 0.00000 -0.00150 1.02889 D21 -3.14138 0.00016 0.00011 0.00000 0.00011 -3.14127 D22 0.99456 -0.00019 -0.00097 0.00000 -0.00097 0.99359 D23 3.05479 -0.00010 -0.00410 0.00000 -0.00410 3.05069 D24 -1.11698 -0.00014 -0.00249 0.00000 -0.00249 -1.11947 D25 -3.05265 -0.00004 0.00293 0.00000 0.00293 -3.04972 D26 -0.99242 0.00006 -0.00019 0.00000 -0.00020 -0.99262 D27 1.11900 0.00002 0.00141 0.00000 0.00141 1.12041 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.112733 0.001800 NO RMS Displacement 0.017965 0.001200 NO Predicted change in Energy=-1.459526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.616738 -0.202620 -0.017531 2 7 0 0.318684 0.905253 0.126898 3 6 0 0.953127 1.347240 1.418190 4 1 0 0.709933 2.394956 1.616703 5 1 0 0.577457 0.704765 2.216526 6 1 0 2.032239 1.210602 1.328364 7 6 0 -1.185055 0.932378 0.184720 8 1 0 -1.537088 1.958949 0.320649 9 1 0 -1.566516 0.512473 -0.747680 10 1 0 -1.502638 0.300896 1.016342 11 6 0 0.862841 1.645504 -1.065208 12 1 0 1.944395 1.500701 -1.087835 13 1 0 0.425320 1.206828 -1.963752 14 1 0 0.615124 2.708314 -0.992228 15 17 0 1.036631 -1.898684 -0.144844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.156321 0.000000 3 C 2.139281 1.505093 0.000000 4 H 3.070312 2.142851 1.093737 0.000000 5 H 2.411619 2.115113 1.091441 1.798356 0.000000 6 H 2.410866 2.114953 1.091431 1.798424 1.777947 7 C 2.139061 1.505095 2.503074 2.789389 2.699350 8 H 3.070132 2.142827 2.789257 2.630392 3.104614 9 H 2.410617 2.114981 3.425847 3.783685 3.663347 10 H 2.411261 2.115082 2.699463 3.104995 2.435230 11 C 2.138634 1.505057 2.502874 2.788854 3.425816 12 H 2.410296 2.114963 2.699319 3.104531 3.663446 13 H 2.410593 2.114979 3.425760 3.783162 4.213068 14 H 3.069784 2.142744 2.788706 2.629392 3.783085 15 Cl 1.751899 2.907120 3.603619 4.652432 3.544694 6 7 8 9 10 6 H 0.000000 7 C 3.425829 0.000000 8 H 3.783597 1.093733 0.000000 9 H 4.212882 1.091422 1.798467 0.000000 10 H 3.663370 1.091432 1.798420 1.777812 0.000000 11 C 2.699225 2.502947 2.788997 2.699326 3.425830 12 H 2.435136 3.425761 3.783456 3.663168 4.212971 13 H 3.663363 2.698993 3.104065 2.434825 3.663154 14 H 3.104272 2.789229 2.630058 3.105008 3.783507 15 Cl 3.581792 3.613780 4.660691 3.599092 3.554489 11 12 13 14 15 11 C 0.000000 12 H 1.091439 0.000000 13 H 1.091441 1.777971 0.000000 14 H 1.093735 1.798453 1.798429 0.000000 15 Cl 3.665861 3.642675 3.650524 4.703207 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 -0.415575 0.000082 0.048607 2 7 0 0.739831 -0.000012 0.002615 3 6 0 1.124717 1.124365 -0.920935 4 1 0 2.213356 1.181503 -1.009590 5 1 0 0.666655 0.934796 -1.893297 6 1 0 0.720496 2.051562 -0.510897 7 6 0 1.139537 -1.348469 -0.533305 8 1 0 2.228921 -1.417138 -0.602421 9 1 0 0.745557 -2.110418 0.141540 10 1 0 0.680786 -1.470993 -1.516035 11 6 0 1.216380 0.223934 1.412560 12 1 0 0.809589 1.175477 1.759439 13 1 0 0.820990 -0.581036 2.034600 14 1 0 2.309660 0.235596 1.441878 15 17 0 -2.167238 0.000099 0.019879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6302834 1.7302668 1.7299009 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.1760019619 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Lowest energy guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.023804 0.999686 0.001868 -0.007543 Ang= 177.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998803 -0.048304 0.007569 0.001471 Ang= -5.61 deg. Keep R1 ints in memory in canonical form, NReq=3812552. 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) = -632.162022165 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0048 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 -0.000314399 -0.001799113 0.001845177 2 7 0.000326495 0.000876970 -0.001308344 3 6 -0.000175908 -0.000312712 -0.000299954 4 1 0.000001217 -0.000098229 -0.000106595 5 1 0.000124727 0.000036835 -0.000238817 6 1 -0.000183443 0.000078319 0.000105106 7 6 0.000427444 -0.000129335 0.000071952 8 1 0.000062203 -0.000095963 -0.000040681 9 1 -0.000056086 0.000159906 0.000149779 10 1 0.000130899 0.000065619 -0.000183279 11 6 -0.000281067 0.000011975 0.000472515 12 1 -0.000091639 0.000238912 0.000028244 13 1 -0.000051434 0.000274000 0.000038086 14 1 0.000118420 -0.000088933 -0.000184502 15 17 -0.000037431 0.000781750 -0.000348686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845177 RMS 0.000500128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208776 RMS 0.000277647 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 8 ITU= 0 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00684 0.00764 0.00765 0.00779 0.02269 Eigenvalues --- 0.02917 0.04011 0.05432 0.06052 0.06052 Eigenvalues --- 0.06053 0.06076 0.06212 0.06366 0.06704 Eigenvalues --- 0.12503 0.15818 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16205 0.16325 0.17097 Eigenvalues --- 0.17884 0.17947 0.32879 0.35849 0.35958 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37249 0.40636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.53020363D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.08015 -1.08015 Maximum step size ( 0.087) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.02498541 RMS(Int)= 0.00081232 Iteration 2 RMS(Cart)= 0.00093829 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18513 0.00070 -0.02277 0.03741 0.01463 2.19976 R2 3.31061 -0.00074 0.01719 -0.01236 0.00482 3.31543 R3 2.84421 -0.00065 0.00488 -0.01020 -0.00532 2.83890 R4 2.84422 -0.00056 0.00487 -0.00981 -0.00494 2.83928 R5 2.84414 -0.00018 0.00495 -0.01013 -0.00518 2.83896 R6 2.06686 -0.00011 0.00041 -0.00019 0.00022 2.06708 R7 2.06253 -0.00024 0.00061 -0.00108 -0.00047 2.06206 R8 2.06250 -0.00021 0.00063 -0.00112 -0.00050 2.06201 R9 2.06686 -0.00011 0.00040 -0.00020 0.00020 2.06706 R10 2.06249 -0.00017 0.00063 -0.00107 -0.00043 2.06206 R11 2.06251 -0.00022 0.00063 -0.00110 -0.00046 2.06204 R12 2.06252 -0.00012 0.00060 -0.00101 -0.00041 2.06211 R13 2.06252 -0.00012 0.00061 -0.00101 -0.00040 2.06212 R14 2.06686 -0.00013 0.00041 -0.00021 0.00020 2.06706 A1 1.85445 -0.00026 -0.00110 0.00312 0.00203 1.85648 A2 1.85417 -0.00013 -0.00051 0.00404 0.00354 1.85771 A3 1.85366 0.00054 -0.00086 0.00566 0.00480 1.85847 A4 1.96373 0.00007 0.00074 -0.00391 -0.00319 1.96054 A5 1.96353 -0.00008 0.00068 -0.00366 -0.00300 1.96053 A6 1.96361 -0.00013 0.00074 -0.00362 -0.00290 1.96071 A7 1.92122 -0.00013 -0.00175 0.00215 0.00039 1.92161 A8 1.88556 -0.00011 -0.00229 0.00563 0.00333 1.88889 A9 1.88536 0.00018 -0.00233 0.00575 0.00340 1.88876 A10 1.93327 0.00012 0.00277 -0.00606 -0.00329 1.92998 A11 1.93339 -0.00003 0.00275 -0.00605 -0.00330 1.93010 A12 1.90373 -0.00004 0.00064 -0.00086 -0.00024 1.90349 A13 1.92119 -0.00006 -0.00168 0.00240 0.00071 1.92190 A14 1.88540 0.00020 -0.00228 0.00596 0.00367 1.88907 A15 1.88553 -0.00012 -0.00233 0.00563 0.00329 1.88882 A16 1.93348 -0.00008 0.00261 -0.00625 -0.00365 1.92983 A17 1.93339 0.00008 0.00266 -0.00618 -0.00352 1.92988 A18 1.90354 -0.00002 0.00081 -0.00099 -0.00020 1.90334 A19 1.88541 0.00011 -0.00233 0.00569 0.00335 1.88875 A20 1.88542 0.00015 -0.00227 0.00601 0.00373 1.88915 A21 1.92112 0.00020 -0.00170 0.00233 0.00063 1.92175 A22 1.90376 0.00001 0.00061 -0.00042 0.00017 1.90393 A23 1.93343 -0.00021 0.00274 -0.00641 -0.00368 1.92976 A24 1.93339 -0.00023 0.00275 -0.00661 -0.00387 1.92952 A25 3.12721 0.00040 0.01523 0.01393 0.02915 3.15636 A26 3.07992 0.00121 0.02879 0.04967 0.07845 3.15837 D1 3.14091 0.00026 -0.00057 0.00196 0.00139 -3.14088 D2 -1.02925 0.00027 0.00033 -0.00064 -0.00032 -1.02957 D3 1.02786 0.00026 -0.00143 0.00449 0.00307 1.03093 D4 -1.12024 -0.00001 -0.00146 0.00666 0.00520 -1.11504 D5 0.99279 -0.00001 -0.00056 0.00405 0.00349 0.99627 D6 3.04990 -0.00001 -0.00231 0.00918 0.00687 3.05677 D7 1.11958 -0.00018 0.00077 -0.00480 -0.00403 1.11555 D8 -3.05058 -0.00018 0.00167 -0.00741 -0.00574 -3.05632 D9 -0.99347 -0.00019 -0.00009 -0.00228 -0.00236 -0.99582 D10 -3.14096 -0.00031 -0.00043 -0.00120 -0.00163 3.14059 D11 -1.02780 -0.00032 0.00032 -0.00369 -0.00337 -1.03117 D12 1.02909 -0.00029 -0.00122 0.00141 0.00019 1.02928 D13 1.12001 0.00004 0.00081 -0.00534 -0.00452 1.11549 D14 -3.05001 0.00003 0.00157 -0.00783 -0.00626 -3.05627 D15 -0.99312 0.00006 0.00002 -0.00273 -0.00271 -0.99582 D16 -1.11976 0.00019 -0.00139 0.00615 0.00475 -1.11500 D17 0.99340 0.00018 -0.00063 0.00366 0.00302 0.99642 D18 3.05030 0.00021 -0.00218 0.00875 0.00657 3.05687 D19 -1.02821 -0.00003 0.00093 -0.00183 -0.00090 -1.02911 D20 1.02889 0.00012 -0.00085 0.00400 0.00316 1.03205 D21 -3.14127 0.00005 0.00006 0.00107 0.00113 -3.14014 D22 0.99359 -0.00006 -0.00055 0.00342 0.00285 0.99645 D23 3.05069 0.00009 -0.00234 0.00925 0.00691 3.05760 D24 -1.11947 0.00002 -0.00142 0.00631 0.00488 -1.11459 D25 -3.04972 -0.00013 0.00167 -0.00820 -0.00653 -3.05624 D26 -0.99262 0.00002 -0.00011 -0.00237 -0.00247 -0.99509 D27 1.12041 -0.00005 0.00080 -0.00531 -0.00450 1.11591 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.162085 0.001800 NO RMS Displacement 0.025041 0.001200 NO Predicted change in Energy=-9.978854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.615826 -0.217813 0.003695 2 7 0 0.317955 0.899741 0.135570 3 6 0 0.947167 1.356760 1.420900 4 1 0 0.703688 2.406976 1.606036 5 1 0 0.569623 0.727378 2.228390 6 1 0 2.026868 1.221890 1.339021 7 6 0 -1.183092 0.936094 0.190236 8 1 0 -1.530169 1.965850 0.315237 9 1 0 -1.568974 0.511422 -0.737908 10 1 0 -1.509108 0.317229 1.027736 11 6 0 0.863751 1.630087 -1.058437 12 1 0 1.945467 1.487997 -1.080115 13 1 0 0.427936 1.189764 -1.956748 14 1 0 0.617127 2.693792 -0.993684 15 17 0 1.057129 -1.899613 -0.230616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.164065 0.000000 3 C 2.144186 1.502280 0.000000 4 H 3.076481 2.140751 1.093852 0.000000 5 H 2.417600 2.114933 1.091193 1.796204 0.000000 6 H 2.418033 2.114819 1.091168 1.796255 1.777382 7 C 2.145322 1.502482 2.495896 2.779914 2.696228 8 H 3.077456 2.141128 2.780409 2.617416 3.098886 9 H 2.419734 2.115244 3.421405 3.775207 3.663217 10 H 2.418734 2.115051 2.696014 3.098054 2.435347 11 C 2.145770 1.502315 2.495751 2.780034 3.421203 12 H 2.419169 2.114883 2.696089 3.098700 3.663017 13 H 2.420726 2.115184 3.421402 3.775059 4.212987 14 H 3.077697 2.140873 2.779712 2.616926 3.775024 15 Cl 1.754451 2.918365 3.652883 4.695202 3.631178 6 7 8 9 10 6 H 0.000000 7 C 3.421291 0.000000 8 H 3.775463 1.093839 0.000000 9 H 4.212895 1.091194 1.796102 0.000000 10 H 3.663119 1.091186 1.796121 1.777300 0.000000 11 C 2.695788 2.496072 2.780389 2.696720 3.421428 12 H 2.435089 3.421442 3.775631 3.663618 4.212816 13 H 3.663292 2.696163 3.098128 2.435850 3.663414 14 H 3.097641 2.780640 2.618025 3.099548 3.775589 15 Cl 3.626009 3.638261 4.683361 3.600952 3.617100 11 12 13 14 15 11 C 0.000000 12 H 1.091224 0.000000 13 H 1.091229 1.777731 0.000000 14 H 1.093840 1.796079 1.795936 0.000000 15 Cl 3.630628 3.603705 3.594393 4.677098 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 -0.423194 -0.001046 -0.017701 2 7 0 0.740750 -0.000013 -0.000946 3 6 0 1.183646 0.400434 -1.379471 4 1 0 2.276035 0.420464 -1.432349 5 1 0 0.778340 -0.320699 -2.091087 6 1 0 0.770824 1.386715 -1.597361 7 6 0 1.162175 -1.398769 0.350241 8 1 0 2.253481 -1.466168 0.381757 9 1 0 0.734258 -1.650519 1.321947 10 1 0 0.757747 -2.076346 -0.403427 11 6 0 1.151111 0.999164 1.043180 12 1 0 0.738522 1.970736 0.766436 13 1 0 0.724611 0.689424 1.998659 14 1 0 2.241901 1.049169 1.107704 15 17 0 -2.177610 -0.000389 -0.006568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6491869 1.7188734 1.7187466 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 236.9971896773 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953750 0.300393 0.011006 -0.001921 Ang= 34.99 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.162036389 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0048 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 -0.000122095 -0.000225387 -0.000943042 2 7 0.000511272 -0.001876251 0.000359201 3 6 0.000499649 0.000535312 0.001130696 4 1 -0.000036796 -0.000004082 -0.000074873 5 1 -0.000090426 -0.000129798 -0.000085825 6 1 0.000031117 -0.000106624 -0.000152152 7 6 -0.001288939 -0.000026370 0.000006028 8 1 0.000195094 0.000065289 0.000009714 9 1 0.000250832 -0.000154971 -0.000043169 10 1 0.000155466 -0.000112060 0.000020950 11 6 0.000500634 0.000553584 -0.001107698 12 1 -0.000040734 -0.000219457 0.000060033 13 1 0.000030983 -0.000282588 0.000157654 14 1 -0.000102915 -0.000022861 0.000214370 15 17 -0.000493142 0.002006265 0.000448114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006265 RMS 0.000578410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107065 RMS 0.000406905 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 8 9 DE= -1.42D-05 DEPred=-9.98D-05 R= 1.43D-01 Trust test= 1.43D-01 RLast= 8.95D-02 DXMaxT set to 8.69D-02 ITU= 0 0 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00760 0.00764 0.00765 0.01551 0.02469 Eigenvalues --- 0.02961 0.04022 0.05984 0.06038 0.06040 Eigenvalues --- 0.06041 0.06168 0.06174 0.06635 0.06643 Eigenvalues --- 0.15564 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16295 0.16323 0.17766 Eigenvalues --- 0.17818 0.19588 0.32714 0.35917 0.35949 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37249 0.37251 0.41086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-9.15058598D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77096 0.11045 0.11859 Iteration 1 RMS(Cart)= 0.00819818 RMS(Int)= 0.00006145 Iteration 2 RMS(Cart)= 0.00007690 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19976 -0.00181 0.00138 -0.00212 -0.00074 2.19903 R2 3.31543 -0.00211 -0.00468 -0.02309 -0.02777 3.28766 R3 2.83890 0.00096 0.00020 0.00242 0.00263 2.84152 R4 2.83928 0.00068 0.00012 0.00223 0.00235 2.84163 R5 2.83896 0.00069 0.00016 0.00236 0.00252 2.84148 R6 2.06708 -0.00001 -0.00013 0.00004 -0.00009 2.06699 R7 2.06206 0.00004 -0.00002 0.00019 0.00017 2.06223 R8 2.06201 0.00006 -0.00002 0.00022 0.00020 2.06221 R9 2.06706 0.00000 -0.00013 0.00005 -0.00008 2.06698 R10 2.06206 0.00001 -0.00003 0.00020 0.00017 2.06223 R11 2.06204 0.00003 -0.00003 0.00021 0.00019 2.06223 R12 2.06211 -0.00001 -0.00003 0.00017 0.00014 2.06225 R13 2.06212 -0.00003 -0.00004 0.00016 0.00013 2.06225 R14 2.06706 0.00001 -0.00013 0.00006 -0.00007 2.06699 A1 1.85648 0.00015 -0.00024 -0.00146 -0.00169 1.85479 A2 1.85771 -0.00010 -0.00071 -0.00187 -0.00257 1.85514 A3 1.85847 -0.00023 -0.00092 -0.00183 -0.00275 1.85571 A4 1.96054 0.00000 0.00058 0.00151 0.00208 1.96262 A5 1.96053 0.00005 0.00054 0.00155 0.00209 1.96262 A6 1.96071 0.00010 0.00051 0.00148 0.00198 1.96270 A7 1.92161 -0.00003 0.00028 -0.00014 0.00014 1.92175 A8 1.88889 -0.00021 -0.00029 -0.00211 -0.00240 1.88649 A9 1.88876 -0.00022 -0.00030 -0.00198 -0.00228 1.88648 A10 1.92998 0.00014 0.00018 0.00196 0.00213 1.93212 A11 1.93010 0.00015 0.00018 0.00186 0.00205 1.93214 A12 1.90349 0.00015 -0.00008 0.00024 0.00016 1.90365 A13 1.92190 -0.00018 0.00019 -0.00029 -0.00010 1.92180 A14 1.88907 -0.00034 -0.00037 -0.00215 -0.00252 1.88656 A15 1.88882 -0.00018 -0.00027 -0.00206 -0.00234 1.88648 A16 1.92983 0.00029 0.00029 0.00197 0.00226 1.93209 A17 1.92988 0.00022 0.00025 0.00199 0.00224 1.93212 A18 1.90334 0.00017 -0.00012 0.00038 0.00025 1.90359 A19 1.88875 -0.00018 -0.00028 -0.00197 -0.00225 1.88650 A20 1.88915 -0.00031 -0.00038 -0.00213 -0.00251 1.88664 A21 1.92175 -0.00021 0.00021 -0.00023 -0.00002 1.92173 A22 1.90393 0.00011 -0.00017 0.00010 -0.00007 1.90386 A23 1.92976 0.00025 0.00027 0.00199 0.00226 1.93202 A24 1.92952 0.00032 0.00032 0.00206 0.00238 1.93190 A25 3.15636 -0.00040 -0.00984 -0.00523 -0.01507 3.14129 A26 3.15837 -0.00035 -0.02396 0.00865 -0.01531 3.14306 D1 -3.14088 -0.00005 -0.00020 0.00002 -0.00018 -3.14107 D2 -1.02957 -0.00002 0.00000 0.00101 0.00102 -1.02855 D3 1.03093 -0.00007 -0.00041 -0.00094 -0.00135 1.02958 D4 -1.11504 -0.00008 -0.00089 -0.00231 -0.00320 -1.11823 D5 0.99627 -0.00005 -0.00068 -0.00131 -0.00200 0.99428 D6 3.05677 -0.00010 -0.00109 -0.00327 -0.00436 3.05241 D7 1.11555 0.00011 0.00076 0.00228 0.00305 1.11860 D8 -3.05632 0.00014 0.00097 0.00328 0.00425 -3.05207 D9 -0.99582 0.00009 0.00056 0.00132 0.00188 -0.99394 D10 3.14059 0.00015 0.00046 0.00006 0.00052 3.14112 D11 -1.03117 0.00018 0.00070 0.00095 0.00166 -1.02951 D12 1.02928 0.00010 0.00021 -0.00091 -0.00070 1.02858 D13 1.11549 0.00003 0.00087 0.00214 0.00301 1.11850 D14 -3.05627 0.00006 0.00111 0.00303 0.00414 -3.05213 D15 -0.99582 -0.00002 0.00062 0.00117 0.00179 -0.99403 D16 -1.11500 -0.00013 -0.00080 -0.00249 -0.00329 -1.11829 D17 0.99642 -0.00010 -0.00056 -0.00159 -0.00216 0.99426 D18 3.05687 -0.00018 -0.00105 -0.00346 -0.00451 3.05236 D19 -1.02911 -0.00003 0.00001 0.00075 0.00076 -1.02835 D20 1.03205 -0.00016 -0.00055 -0.00138 -0.00192 1.03012 D21 -3.14014 -0.00010 -0.00027 -0.00032 -0.00059 -3.14074 D22 0.99645 0.00004 -0.00054 -0.00129 -0.00184 0.99461 D23 3.05760 -0.00010 -0.00110 -0.00342 -0.00451 3.05309 D24 -1.11459 -0.00003 -0.00082 -0.00236 -0.00319 -1.11777 D25 -3.05624 0.00017 0.00115 0.00331 0.00446 -3.05178 D26 -0.99509 0.00004 0.00059 0.00119 0.00178 -0.99331 D27 1.11591 0.00010 0.00086 0.00225 0.00311 1.11902 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.045899 0.001800 NO RMS Displacement 0.008203 0.001200 NO Predicted change in Energy=-4.580392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.613298 -0.214521 -0.002099 2 7 0 0.316599 0.902496 0.133483 3 6 0 0.949010 1.353089 1.421134 4 1 0 0.707821 2.402874 1.611361 5 1 0 0.570867 0.718676 2.224519 6 1 0 2.028048 1.214571 1.335296 7 6 0 -1.185726 0.936177 0.188976 8 1 0 -1.534372 1.964994 0.316939 9 1 0 -1.568780 0.511866 -0.740610 10 1 0 -1.507954 0.312878 1.024781 11 6 0 0.863686 1.633144 -1.061423 12 1 0 1.944910 1.486693 -1.082317 13 1 0 0.426393 1.191324 -1.958362 14 1 0 0.618906 2.697200 -0.996037 15 17 0 1.058486 -1.883906 -0.206327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.163675 0.000000 3 C 2.143757 1.503670 0.000000 4 H 3.076190 2.142035 1.093804 0.000000 5 H 2.414640 2.114444 1.091284 1.797567 0.000000 6 H 2.415046 2.114427 1.091274 1.797575 1.777641 7 C 2.144085 1.503727 2.499825 2.785660 2.697473 8 H 3.076452 2.142114 2.785832 2.625776 3.102290 9 H 2.415471 2.114541 3.423457 3.780290 3.662356 10 H 2.415024 2.114487 2.697370 3.101906 2.434243 11 C 2.144465 1.503646 2.499760 2.785777 3.423363 12 H 2.415408 2.114439 2.697579 3.102528 3.662378 13 H 2.416258 2.114544 3.423491 3.780209 4.211979 14 H 3.076697 2.142001 2.785375 2.625463 3.780060 15 Cl 1.739755 2.903429 3.624741 4.669416 3.594471 6 7 8 9 10 6 H 0.000000 7 C 3.423433 0.000000 8 H 3.780347 1.093798 0.000000 9 H 4.211930 1.091284 1.797547 0.000000 10 H 3.662346 1.091284 1.797561 1.777611 0.000000 11 C 2.697259 2.499871 2.785801 2.697606 3.423453 12 H 2.434300 3.423469 3.780488 3.662386 4.211885 13 H 3.662516 2.697238 3.101638 2.434194 3.662310 14 H 3.101449 2.786065 2.626145 3.102724 3.780507 15 Cl 3.594052 3.625689 4.670198 3.595512 3.595567 11 12 13 14 15 11 C 0.000000 12 H 1.091297 0.000000 13 H 1.091298 1.777805 0.000000 14 H 1.093804 1.797514 1.797441 0.000000 15 Cl 3.624745 3.593611 3.595303 4.669411 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 -0.425881 -0.000926 -0.000419 2 7 0 0.737793 -0.000024 0.000034 3 6 0 1.159264 0.475954 -1.362622 4 1 0 2.250625 0.500408 -1.431477 5 1 0 0.741123 -0.206684 -2.104285 6 1 0 0.740468 1.471579 -1.518248 7 6 0 1.160627 -1.417741 0.269261 8 1 0 2.252046 -1.488561 0.282786 9 1 0 0.742547 -1.719217 1.231145 10 1 0 0.742654 -2.050752 -0.515275 11 6 0 1.159281 0.942434 1.093227 12 1 0 0.739915 1.925646 0.873328 13 1 0 0.742083 0.578836 2.033798 14 1 0 2.250644 0.991057 1.147732 15 17 0 -2.165636 -0.000300 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6376178 1.7329067 1.7328754 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.3371552439 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.027257 -0.002918 -0.000041 Ang= -3.14 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+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=3812552. 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) = -632.162080809 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0048 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 0.000052118 -0.000037112 -0.000097450 2 7 0.000025109 -0.000279024 0.000038519 3 6 0.000016872 0.000043057 0.000068873 4 1 0.000012484 -0.000040873 -0.000002167 5 1 0.000009773 0.000043887 -0.000018131 6 1 -0.000030850 0.000027809 0.000012050 7 6 -0.000063164 0.000002357 -0.000000901 8 1 0.000004415 -0.000035497 -0.000005067 9 1 0.000008983 0.000036201 0.000029278 10 1 -0.000000316 0.000045665 -0.000019201 11 6 0.000029178 0.000035826 -0.000070906 12 1 -0.000054211 0.000014603 -0.000012702 13 1 0.000034137 0.000019853 0.000042085 14 1 0.000005259 -0.000033935 0.000002284 15 17 -0.000049788 0.000157183 0.000033435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279024 RMS 0.000059589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167491 RMS 0.000035363 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 2 3 5 6 4 7 8 9 10 DE= -4.44D-05 DEPred=-4.58D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.4607D-01 1.1822D-01 Trust test= 9.70D-01 RLast= 3.94D-02 DXMaxT set to 1.18D-01 ITU= 1 0 0 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00760 0.00764 0.00765 0.01558 0.02531 Eigenvalues --- 0.02906 0.03763 0.06015 0.06046 0.06046 Eigenvalues --- 0.06046 0.06187 0.06209 0.06656 0.06750 Eigenvalues --- 0.15700 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16076 0.16298 0.16343 0.17841 Eigenvalues --- 0.17891 0.19513 0.32539 0.35917 0.35949 Eigenvalues --- 0.37207 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37250 0.37250 0.41576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-8.49637641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01790 -0.00491 -0.04875 0.03577 Iteration 1 RMS(Cart)= 0.00059246 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19903 -0.00011 0.00161 -0.00137 0.00024 2.19927 R2 3.28766 -0.00017 -0.00151 -0.00123 -0.00274 3.28492 R3 2.84152 0.00008 -0.00033 0.00045 0.00012 2.84164 R4 2.84163 0.00005 -0.00033 0.00038 0.00005 2.84168 R5 2.84148 0.00005 -0.00033 0.00042 0.00009 2.84157 R6 2.06699 -0.00004 -0.00002 -0.00003 -0.00005 2.06694 R7 2.06223 -0.00004 -0.00004 -0.00005 -0.00009 2.06214 R8 2.06221 -0.00003 -0.00004 -0.00002 -0.00006 2.06215 R9 2.06698 -0.00003 -0.00002 0.00000 -0.00003 2.06695 R10 2.06223 -0.00004 -0.00004 -0.00005 -0.00009 2.06214 R11 2.06223 -0.00004 -0.00004 -0.00004 -0.00008 2.06214 R12 2.06225 -0.00006 -0.00004 -0.00008 -0.00012 2.06214 R13 2.06225 -0.00006 -0.00004 -0.00008 -0.00012 2.06214 R14 2.06699 -0.00003 -0.00002 0.00000 -0.00003 2.06697 A1 1.85479 0.00003 0.00007 0.00058 0.00065 1.85543 A2 1.85514 0.00002 0.00003 0.00042 0.00046 1.85560 A3 1.85571 -0.00002 0.00007 0.00010 0.00017 1.85589 A4 1.96262 -0.00002 -0.00005 -0.00034 -0.00039 1.96223 A5 1.96262 0.00000 -0.00004 -0.00027 -0.00032 1.96230 A6 1.96270 -0.00001 -0.00005 -0.00036 -0.00041 1.96229 A7 1.92175 0.00000 0.00012 -0.00019 -0.00008 1.92167 A8 1.88649 0.00002 0.00014 0.00005 0.00020 1.88669 A9 1.88648 0.00002 0.00015 0.00011 0.00026 1.88674 A10 1.93212 -0.00002 -0.00018 -0.00002 -0.00020 1.93192 A11 1.93214 -0.00002 -0.00018 -0.00006 -0.00024 1.93191 A12 1.90365 -0.00001 -0.00004 0.00012 0.00008 1.90373 A13 1.92180 0.00000 0.00011 -0.00019 -0.00008 1.92172 A14 1.88656 0.00001 0.00015 0.00003 0.00018 1.88674 A15 1.88648 0.00002 0.00015 0.00006 0.00020 1.88669 A16 1.93209 -0.00001 -0.00017 -0.00005 -0.00022 1.93187 A17 1.93212 -0.00002 -0.00017 -0.00005 -0.00022 1.93190 A18 1.90359 0.00000 -0.00005 0.00021 0.00016 1.90375 A19 1.88650 0.00002 0.00015 0.00008 0.00022 1.88673 A20 1.88664 0.00001 0.00015 -0.00002 0.00013 1.88677 A21 1.92173 -0.00001 0.00011 -0.00014 -0.00003 1.92170 A22 1.90386 -0.00001 -0.00004 -0.00002 -0.00006 1.90380 A23 1.93202 -0.00001 -0.00018 0.00003 -0.00015 1.93187 A24 1.93190 0.00000 -0.00018 0.00008 -0.00010 1.93179 A25 3.14129 0.00000 -0.00085 0.00079 -0.00006 3.14123 A26 3.14306 -0.00005 -0.00106 -0.00051 -0.00157 3.14149 D1 -3.14107 -0.00001 0.00005 -0.00001 0.00004 -3.14102 D2 -1.02855 -0.00002 -0.00001 -0.00011 -0.00012 -1.02867 D3 1.02958 0.00000 0.00011 0.00012 0.00022 1.02980 D4 -1.11823 0.00002 0.00010 0.00067 0.00078 -1.11746 D5 0.99428 0.00001 0.00004 0.00057 0.00061 0.99489 D6 3.05241 0.00003 0.00016 0.00080 0.00095 3.05337 D7 1.11860 -0.00001 -0.00005 -0.00034 -0.00038 1.11821 D8 -3.05207 -0.00002 -0.00010 -0.00044 -0.00055 -3.05262 D9 -0.99394 0.00000 0.00001 -0.00021 -0.00021 -0.99415 D10 3.14112 0.00002 0.00002 0.00022 0.00023 3.14135 D11 -1.02951 0.00001 -0.00003 0.00006 0.00003 -1.02949 D12 1.02858 0.00003 0.00007 0.00036 0.00042 1.02901 D13 1.11850 -0.00002 -0.00006 -0.00056 -0.00061 1.11789 D14 -3.05213 -0.00003 -0.00011 -0.00071 -0.00082 -3.05295 D15 -0.99403 -0.00001 0.00000 -0.00042 -0.00042 -0.99446 D16 -1.11829 0.00000 0.00009 0.00041 0.00050 -1.11779 D17 0.99426 -0.00001 0.00004 0.00026 0.00030 0.99456 D18 3.05236 0.00001 0.00014 0.00055 0.00069 3.05305 D19 -1.02835 -0.00001 -0.00006 -0.00032 -0.00038 -1.02873 D20 1.03012 -0.00001 0.00006 -0.00032 -0.00026 1.02987 D21 -3.14074 -0.00001 0.00000 -0.00032 -0.00032 -3.14105 D22 0.99461 0.00002 0.00004 0.00030 0.00034 0.99495 D23 3.05309 0.00002 0.00016 0.00030 0.00046 3.05354 D24 -1.11777 0.00002 0.00010 0.00030 0.00039 -1.11738 D25 -3.05178 -0.00002 -0.00011 -0.00070 -0.00081 -3.05260 D26 -0.99331 -0.00002 0.00001 -0.00070 -0.00069 -0.99400 D27 1.11902 -0.00002 -0.00005 -0.00070 -0.00076 1.11826 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-4.231217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.613714 -0.215258 -0.002698 2 7 0 0.316884 0.901802 0.133326 3 6 0 0.949032 1.352906 1.421000 4 1 0 0.707308 2.402586 1.610972 5 1 0 0.571139 0.718688 2.224594 6 1 0 2.028156 1.215148 1.335447 7 6 0 -1.185452 0.936010 0.188911 8 1 0 -1.533642 1.964947 0.317029 9 1 0 -1.568877 0.512201 -0.740696 10 1 0 -1.508044 0.312942 1.024689 11 6 0 0.863640 1.633165 -1.061356 12 1 0 1.944889 1.487396 -1.082496 13 1 0 0.426572 1.191645 -1.958478 14 1 0 0.618379 2.697070 -0.995541 15 17 0 1.057497 -1.883692 -0.205389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.163801 0.000000 3 C 2.144409 1.503732 0.000000 4 H 3.076654 2.142014 1.093777 0.000000 5 H 2.415554 2.114611 1.091238 1.797383 0.000000 6 H 2.416059 2.114648 1.091240 1.797377 1.777626 7 C 2.144558 1.503753 2.499573 2.784896 2.697563 8 H 3.076793 2.142071 2.785142 2.624438 3.101946 9 H 2.416100 2.114663 3.423388 3.779540 3.662684 10 H 2.415859 2.114626 2.697370 3.101311 2.434626 11 C 2.144735 1.503695 2.499585 2.785281 3.423346 12 H 2.415992 2.114603 2.697649 3.102249 3.662642 13 H 2.416499 2.114636 3.423425 3.779705 4.212206 14 H 3.076916 2.142015 2.784920 2.624603 3.779616 15 Cl 1.738303 2.902105 3.623875 4.668402 3.593570 6 7 8 9 10 6 H 0.000000 7 C 3.423411 0.000000 8 H 3.779654 1.093783 0.000000 9 H 4.212263 1.091238 1.797358 0.000000 10 H 3.662684 1.091240 1.797376 1.777636 0.000000 11 C 2.697314 2.499594 2.785137 2.697503 3.423369 12 H 2.434646 3.423381 3.779802 3.662566 4.212163 13 H 3.662727 2.697267 3.101349 2.434431 3.662532 14 H 3.101141 2.785331 2.624888 3.102046 3.779824 15 Cl 3.594324 3.624501 4.668933 3.595093 3.594480 11 12 13 14 15 11 C 0.000000 12 H 1.091236 0.000000 13 H 1.091236 1.777667 0.000000 14 H 1.093791 1.797360 1.797315 0.000000 15 Cl 3.624713 3.594581 3.595703 4.669105 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 -0.426814 0.000144 0.000357 2 7 0 0.736987 0.000056 0.000025 3 6 0 1.158822 -0.524763 -1.344531 4 1 0 2.250179 -0.551717 -1.412074 5 1 0 0.740272 -1.525384 -1.464422 6 1 0 0.741195 0.130645 -2.110582 7 6 0 1.159745 -0.902067 1.126402 8 1 0 2.251150 -0.947517 1.182347 9 1 0 0.742393 -0.505420 2.053380 10 1 0 0.741536 -1.893029 0.942285 11 6 0 1.160062 1.426496 0.217684 12 1 0 0.741717 2.031036 -0.588737 13 1 0 0.743191 1.762508 1.168531 14 1 0 2.251493 1.497611 0.227681 15 17 0 -2.165117 0.000161 0.000220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383129 1.7335924 1.7335865 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.3629516796 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937998 0.346640 -0.000035 0.000148 Ang= 40.56 deg. Keep R1 ints in memory in canonical form, NReq=3812552. 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) = -632.162082015 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0048 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 0.000016955 -0.000013589 -0.000019939 2 7 -0.000026258 -0.000017748 0.000005870 3 6 0.000022966 0.000022997 0.000057603 4 1 0.000002758 -0.000010193 -0.000007947 5 1 -0.000005366 0.000004657 -0.000016520 6 1 -0.000012573 -0.000002709 -0.000008117 7 6 -0.000052684 0.000004830 0.000004275 8 1 0.000011224 -0.000011693 -0.000002565 9 1 0.000015254 0.000004388 0.000004120 10 1 0.000013067 0.000009278 -0.000005003 11 6 0.000022134 0.000047435 -0.000042898 12 1 -0.000011168 -0.000005131 0.000008966 13 1 0.000003593 -0.000005989 0.000014441 14 1 0.000001260 -0.000018654 0.000006761 15 17 -0.000001162 -0.000007879 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057603 RMS 0.000018961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029216 RMS 0.000009623 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 2 3 5 6 4 7 8 9 10 11 DE= -1.21D-06 DEPred=-4.23D-07 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-03 DXNew= 1.9882D-01 1.3054D-02 Trust test= 2.85D+00 RLast= 4.35D-03 DXMaxT set to 1.18D-01 ITU= 1 1 0 0 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00759 0.00764 0.00766 0.01547 0.02533 Eigenvalues --- 0.02880 0.03632 0.06026 0.06046 0.06046 Eigenvalues --- 0.06049 0.06182 0.06210 0.06540 0.06724 Eigenvalues --- 0.15391 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16157 0.16297 0.16348 0.17813 Eigenvalues --- 0.17869 0.22381 0.31049 0.35879 0.35948 Eigenvalues --- 0.37121 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37250 0.37271 0.41286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-3.89678218D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04622 -0.04406 -0.00713 0.00683 -0.00186 Iteration 1 RMS(Cart)= 0.00015237 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 2.19927 0.00003 -0.00014 0.00025 0.00011 2.19938 R2 3.28492 0.00001 -0.00015 0.00009 -0.00006 3.28485 R3 2.84164 0.00003 0.00005 0.00006 0.00012 2.84176 R4 2.84168 0.00001 0.00005 0.00002 0.00007 2.84175 R5 2.84157 0.00002 0.00005 0.00006 0.00011 2.84168 R6 2.06694 -0.00001 0.00000 -0.00004 -0.00004 2.06690 R7 2.06214 -0.00001 0.00000 -0.00004 -0.00004 2.06210 R8 2.06215 -0.00001 0.00000 -0.00003 -0.00003 2.06212 R9 2.06695 -0.00002 0.00000 -0.00004 -0.00005 2.06690 R10 2.06214 -0.00001 0.00000 -0.00003 -0.00003 2.06211 R11 2.06214 -0.00001 0.00000 -0.00004 -0.00003 2.06211 R12 2.06214 -0.00001 0.00000 -0.00003 -0.00003 2.06210 R13 2.06214 -0.00001 0.00000 -0.00003 -0.00003 2.06211 R14 2.06697 -0.00002 0.00000 -0.00005 -0.00005 2.06691 A1 1.85543 0.00001 0.00001 0.00003 0.00004 1.85547 A2 1.85560 0.00000 0.00000 0.00001 0.00001 1.85560 A3 1.85589 0.00000 -0.00002 -0.00001 -0.00003 1.85585 A4 1.96223 0.00000 0.00000 -0.00001 -0.00001 1.96222 A5 1.96230 -0.00001 0.00001 -0.00004 -0.00003 1.96227 A6 1.96229 0.00001 0.00000 0.00003 0.00003 1.96232 A7 1.92167 0.00000 -0.00001 -0.00001 -0.00002 1.92165 A8 1.88669 -0.00001 -0.00002 -0.00006 -0.00008 1.88661 A9 1.88674 -0.00001 -0.00002 -0.00006 -0.00008 1.88666 A10 1.93192 0.00001 0.00002 0.00005 0.00007 1.93199 A11 1.93191 0.00001 0.00002 0.00002 0.00004 1.93194 A12 1.90373 0.00001 0.00001 0.00006 0.00007 1.90380 A13 1.92172 -0.00001 -0.00001 -0.00003 -0.00004 1.92168 A14 1.88674 -0.00001 -0.00002 -0.00005 -0.00008 1.88666 A15 1.88669 -0.00001 -0.00002 -0.00006 -0.00008 1.88660 A16 1.93187 0.00001 0.00002 0.00004 0.00006 1.93194 A17 1.93190 0.00001 0.00002 0.00003 0.00005 1.93195 A18 1.90375 0.00001 0.00001 0.00007 0.00008 1.90383 A19 1.88673 -0.00001 -0.00002 -0.00006 -0.00008 1.88665 A20 1.88677 -0.00001 -0.00003 -0.00006 -0.00009 1.88668 A21 1.92170 -0.00001 -0.00001 -0.00001 -0.00002 1.92169 A22 1.90380 0.00001 0.00000 0.00002 0.00002 1.90382 A23 1.93187 0.00001 0.00003 0.00004 0.00006 1.93193 A24 1.93179 0.00001 0.00003 0.00006 0.00009 1.93188 A25 3.14123 0.00000 -0.00013 0.00026 0.00013 3.14136 A26 3.14149 -0.00001 -0.00040 -0.00004 -0.00045 3.14104 D1 -3.14102 -0.00001 -0.00001 -0.00022 -0.00023 -3.14125 D2 -1.02867 0.00000 0.00000 -0.00021 -0.00021 -1.02888 D3 1.02980 0.00000 -0.00001 -0.00020 -0.00022 1.02959 D4 -1.11746 0.00000 0.00000 -0.00020 -0.00020 -1.11766 D5 0.99489 0.00000 0.00000 -0.00018 -0.00018 0.99471 D6 3.05337 0.00000 -0.00001 -0.00018 -0.00019 3.05318 D7 1.11821 0.00000 0.00001 -0.00021 -0.00020 1.11802 D8 -3.05262 0.00000 0.00002 -0.00019 -0.00018 -3.05280 D9 -0.99415 0.00000 0.00001 -0.00019 -0.00018 -0.99433 D10 3.14135 0.00000 0.00002 0.00011 0.00012 3.14148 D11 -1.02949 0.00000 0.00002 0.00011 0.00013 -1.02936 D12 1.02901 0.00000 0.00001 0.00013 0.00014 1.02915 D13 1.11789 0.00000 0.00000 0.00007 0.00007 1.11796 D14 -3.05295 0.00000 0.00001 0.00007 0.00008 -3.05287 D15 -0.99446 0.00000 0.00000 0.00009 0.00009 -0.99437 D16 -1.11779 0.00000 -0.00001 0.00011 0.00010 -1.11769 D17 0.99456 0.00000 -0.00001 0.00012 0.00011 0.99466 D18 3.05305 0.00000 -0.00002 0.00014 0.00012 3.05317 D19 -1.02873 0.00000 -0.00001 -0.00010 -0.00010 -1.02883 D20 1.02987 0.00000 -0.00003 -0.00013 -0.00017 1.02970 D21 -3.14105 0.00000 -0.00002 -0.00010 -0.00012 -3.14118 D22 0.99495 0.00000 0.00000 -0.00009 -0.00009 0.99485 D23 3.05354 0.00000 -0.00003 -0.00012 -0.00015 3.05339 D24 -1.11738 0.00000 -0.00002 -0.00009 -0.00011 -1.11749 D25 -3.05260 0.00000 0.00001 -0.00012 -0.00011 -3.05270 D26 -0.99400 0.00000 -0.00002 -0.00015 -0.00017 -0.99417 D27 1.11826 0.00000 0.00000 -0.00012 -0.00013 1.11813 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.945030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1638 -DE/DX = 0.0 ! ! R2 R(1,15) 1.7383 -DE/DX = 0.0 ! ! R3 R(2,3) 1.5037 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5037 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0938 -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) 1.0938 -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) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3084 -DE/DX = 0.0 ! ! A2 A(1,2,7) 106.3179 -DE/DX = 0.0 ! ! A3 A(1,2,11) 106.3344 -DE/DX = 0.0 ! ! A4 A(3,2,7) 112.4274 -DE/DX = 0.0 ! ! A5 A(3,2,11) 112.4315 -DE/DX = 0.0 ! ! A6 A(7,2,11) 112.4309 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.1037 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.0995 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.1022 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.6909 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.69 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.0757 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.1064 -DE/DX = 0.0 ! ! A14 A(2,7,9) 108.1022 -DE/DX = 0.0 ! ! A15 A(2,7,10) 108.0992 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6881 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.6896 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.0767 -DE/DX = 0.0 ! ! A19 A(2,11,12) 108.1015 -DE/DX = 0.0 ! ! A20 A(2,11,13) 108.104 -DE/DX = 0.0 ! ! A21 A(2,11,14) 110.1055 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.0799 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.6878 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.6837 -DE/DX = 0.0 ! ! A25 L(2,1,15,6,-1) 179.9794 -DE/DX = 0.0 ! ! A26 L(2,1,15,6,-2) 179.9942 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.9674 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -58.9387 -DE/DX = 0.0 ! ! D3 D(1,2,3,6) 59.0033 -DE/DX = 0.0 ! ! D4 D(7,2,3,4) -64.0257 -DE/DX = 0.0 ! ! D5 D(7,2,3,5) 57.003 -DE/DX = 0.0 ! ! D6 D(7,2,3,6) 174.9449 -DE/DX = 0.0 ! ! D7 D(11,2,3,4) 64.0689 -DE/DX = 0.0 ! ! D8 D(11,2,3,5) -174.9024 -DE/DX = 0.0 ! ! D9 D(11,2,3,6) -56.9604 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 179.9862 -DE/DX = 0.0 ! ! D11 D(1,2,7,9) -58.9852 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) 58.9577 -DE/DX = 0.0 ! ! D13 D(3,2,7,8) 64.0503 -DE/DX = 0.0 ! ! D14 D(3,2,7,9) -174.9211 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -56.9782 -DE/DX = 0.0 ! ! D16 D(11,2,7,8) -64.0447 -DE/DX = 0.0 ! ! D17 D(11,2,7,9) 56.9839 -DE/DX = 0.0 ! ! D18 D(11,2,7,10) 174.9268 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -58.9418 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 59.0071 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) -179.9691 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 57.0062 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 174.9552 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) -64.0211 -DE/DX = 0.0 ! ! D25 D(7,2,11,12) -174.901 -DE/DX = 0.0 ! ! D26 D(7,2,11,13) -56.952 -DE/DX = 0.0 ! ! D27 D(7,2,11,14) 64.0717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.613714 -0.215258 -0.002698 2 7 0 0.316884 0.901802 0.133326 3 6 0 0.949032 1.352906 1.421000 4 1 0 0.707308 2.402586 1.610972 5 1 0 0.571139 0.718688 2.224594 6 1 0 2.028156 1.215148 1.335447 7 6 0 -1.185452 0.936010 0.188911 8 1 0 -1.533642 1.964947 0.317029 9 1 0 -1.568877 0.512201 -0.740696 10 1 0 -1.508044 0.312942 1.024689 11 6 0 0.863640 1.633165 -1.061356 12 1 0 1.944889 1.487396 -1.082496 13 1 0 0.426572 1.191645 -1.958478 14 1 0 0.618379 2.697070 -0.995541 15 17 0 1.057497 -1.883692 -0.205389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.163801 0.000000 3 C 2.144409 1.503732 0.000000 4 H 3.076654 2.142014 1.093777 0.000000 5 H 2.415554 2.114611 1.091238 1.797383 0.000000 6 H 2.416059 2.114648 1.091240 1.797377 1.777626 7 C 2.144558 1.503753 2.499573 2.784896 2.697563 8 H 3.076793 2.142071 2.785142 2.624438 3.101946 9 H 2.416100 2.114663 3.423388 3.779540 3.662684 10 H 2.415859 2.114626 2.697370 3.101311 2.434626 11 C 2.144735 1.503695 2.499585 2.785281 3.423346 12 H 2.415992 2.114603 2.697649 3.102249 3.662642 13 H 2.416499 2.114636 3.423425 3.779705 4.212206 14 H 3.076916 2.142015 2.784920 2.624603 3.779616 15 Cl 1.738303 2.902105 3.623875 4.668402 3.593570 6 7 8 9 10 6 H 0.000000 7 C 3.423411 0.000000 8 H 3.779654 1.093783 0.000000 9 H 4.212263 1.091238 1.797358 0.000000 10 H 3.662684 1.091240 1.797376 1.777636 0.000000 11 C 2.697314 2.499594 2.785137 2.697503 3.423369 12 H 2.434646 3.423381 3.779802 3.662566 4.212163 13 H 3.662727 2.697267 3.101349 2.434431 3.662532 14 H 3.101141 2.785331 2.624888 3.102046 3.779824 15 Cl 3.594324 3.624501 4.668933 3.595093 3.594480 11 12 13 14 15 11 C 0.000000 12 H 1.091236 0.000000 13 H 1.091236 1.777667 0.000000 14 H 1.093791 1.797360 1.797315 0.000000 15 Cl 3.624713 3.594581 3.595703 4.669105 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 -0.426814 0.000144 0.000357 2 7 0 0.736987 0.000056 0.000025 3 6 0 1.158822 -0.524763 -1.344531 4 1 0 2.250179 -0.551717 -1.412074 5 1 0 0.740272 -1.525384 -1.464422 6 1 0 0.741195 0.130645 -2.110582 7 6 0 1.159745 -0.902067 1.126402 8 1 0 2.251150 -0.947517 1.182347 9 1 0 0.742393 -0.505420 2.053380 10 1 0 0.741536 -1.893029 0.942285 11 6 0 1.160062 1.426496 0.217684 12 1 0 0.741717 2.031036 -0.588737 13 1 0 0.743191 1.762508 1.168531 14 1 0 2.251493 1.497611 0.227681 15 17 0 -2.165117 0.000161 0.000220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383129 1.7335924 1.7335865 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.67094 -14.36406 -10.19584 -10.19584 -10.19518 Alpha occ. eigenvalues -- -9.23815 -7.00740 -7.00318 -7.00318 -1.00524 Alpha occ. eigenvalues -- -0.76568 -0.76567 -0.68598 -0.65605 -0.56009 Alpha occ. eigenvalues -- -0.52592 -0.52592 -0.45592 -0.45592 -0.42652 Alpha occ. eigenvalues -- -0.42283 -0.42282 -0.40719 -0.21910 -0.20010 Alpha occ. eigenvalues -- -0.20010 Alpha virt. eigenvalues -- 0.05066 0.10517 0.11419 0.11419 0.12045 Alpha virt. eigenvalues -- 0.13380 0.13381 0.16461 0.16461 0.18455 Alpha virt. eigenvalues -- 0.18457 0.19935 0.22890 0.59048 0.59048 Alpha virt. eigenvalues -- 0.59050 0.63311 0.63315 0.63529 0.68203 Alpha virt. eigenvalues -- 0.71646 0.71649 0.79039 0.83581 0.83586 Alpha virt. eigenvalues -- 0.90492 0.92976 0.95507 0.95509 0.98923 Alpha virt. eigenvalues -- 1.03441 1.04027 1.04029 1.10962 1.10964 Alpha virt. eigenvalues -- 1.24279 1.41785 1.43030 1.43034 1.63629 Alpha virt. eigenvalues -- 1.87757 1.87761 2.75222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.488619 0.091402 -0.029155 0.002108 -0.001213 -0.001212 2 N 0.091402 7.200018 0.214863 -0.031899 -0.027687 -0.027683 3 C -0.029155 0.214863 5.264847 0.353447 0.364210 0.364216 4 H 0.002108 -0.031899 0.353447 0.511194 -0.025828 -0.025830 5 H -0.001213 -0.027687 0.364210 -0.025828 0.454345 -0.020379 6 H -0.001212 -0.027683 0.364216 -0.025830 -0.020379 0.454374 7 C -0.029135 0.214873 -0.065010 -0.001554 -0.001031 0.003221 8 H 0.002107 -0.031894 -0.001553 0.003335 -0.000385 -0.000095 9 H -0.001211 -0.027684 0.003221 -0.000095 0.000011 -0.000085 10 H -0.001212 -0.027686 -0.001031 -0.000385 0.003381 0.000011 11 C -0.029114 0.214866 -0.065010 -0.001550 0.003221 -0.001033 12 H -0.001212 -0.027689 -0.001030 -0.000385 0.000011 0.003381 13 H -0.001211 -0.027684 0.003221 -0.000095 -0.000085 0.000011 14 H 0.002106 -0.031898 -0.001554 0.003334 -0.000095 -0.000385 15 Cl 0.186519 -0.089141 0.001913 -0.000106 0.002043 0.002036 7 8 9 10 11 12 1 H -0.029135 0.002107 -0.001211 -0.001212 -0.029114 -0.001212 2 N 0.214873 -0.031894 -0.027684 -0.027686 0.214866 -0.027689 3 C -0.065010 -0.001553 0.003221 -0.001031 -0.065010 -0.001030 4 H -0.001554 0.003335 -0.000095 -0.000385 -0.001550 -0.000385 5 H -0.001031 -0.000385 0.000011 0.003381 0.003221 0.000011 6 H 0.003221 -0.000095 -0.000085 0.000011 -0.001033 0.003381 7 C 5.264805 0.353457 0.364216 0.364212 -0.065010 0.003221 8 H 0.353457 0.511179 -0.025835 -0.025831 -0.001550 -0.000095 9 H 0.364216 -0.025835 0.454393 -0.020380 -0.001032 0.000011 10 H 0.364212 -0.025831 -0.020380 0.454369 0.003221 -0.000085 11 C -0.065010 -0.001550 -0.001032 0.003221 5.264728 0.364215 12 H 0.003221 -0.000095 0.000011 -0.000085 0.364215 0.454360 13 H -0.001033 -0.000385 0.003382 0.000011 0.364224 -0.020376 14 H -0.001551 0.003331 -0.000385 -0.000095 0.353463 -0.025834 15 Cl 0.001913 -0.000106 0.002032 0.002037 0.001915 0.002038 13 14 15 1 H -0.001211 0.002106 0.186519 2 N -0.027684 -0.031898 -0.089141 3 C 0.003221 -0.001554 0.001913 4 H -0.000095 0.003334 -0.000106 5 H -0.000085 -0.000095 0.002043 6 H 0.000011 -0.000385 0.002036 7 C -0.001033 -0.001551 0.001913 8 H -0.000385 0.003331 -0.000106 9 H 0.003382 -0.000385 0.002032 10 H 0.000011 -0.000095 0.002037 11 C 0.364224 0.353463 0.001915 12 H -0.020376 -0.025834 0.002038 13 H 0.454415 -0.025841 0.002028 14 H -0.025841 0.511192 -0.000106 15 Cl 0.002028 -0.000106 17.544650 Mulliken charges: 1 1 H 0.321815 2 N -0.585076 3 C -0.405594 4 H 0.214310 5 H 0.249481 6 H 0.249452 7 C -0.405595 8 H 0.214320 9 H 0.249441 10 H 0.249461 11 C -0.405554 12 H 0.249468 13 H 0.249418 14 H 0.214318 15 Cl -0.659666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.263261 3 C 0.307649 7 C 0.307627 11 C 0.307650 15 Cl -0.659666 Electronic spatial extent (au): = 800.4622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6361 Y= -0.0008 Z= -0.0009 Tot= 9.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5427 YY= -37.0336 ZZ= -37.0336 XY= 0.0023 XZ= 0.0031 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0061 YY= 5.5030 ZZ= 5.5030 XY= 0.0023 XZ= 0.0031 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.0243 YYY= 0.6182 ZZZ= -0.3012 XYY= 5.9009 XXY= -0.0022 XXZ= -0.0028 XZZ= 5.9006 YZZ= -0.6176 YYZ= 0.3013 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.4980 YYYY= -190.1781 ZZZZ= -190.1680 XXXY= 0.0018 XXXZ= 0.0060 YYYX= 2.2623 YYYZ= -0.0023 ZZZX= -1.0918 ZZZY= 0.0037 XXYY= -143.8664 XXZZ= -143.8724 YYZZ= -63.3903 XXYZ= -0.0017 YYXZ= 1.1064 ZZXY= -2.2508 N-N= 2.373629516796D+02 E-N=-1.967288633546D+03 KE= 6.291251496549D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-13-S|FOpt|RB3LYP|3-21G|C3H10Cl1N1|RUTHOM|13-May-2026|0 ||# opt freq b3lyp/3-21g geom=connectivity||Me3NH-Cl opt||0,1|H,0.6137 136709,-0.2152577838,-0.0026983847|N,0.3168836632,0.9018021115,0.13332 61839|C,0.9490316554,1.3529059694,1.4209997135|H,0.7073080781,2.402586 3242,1.6109724394|H,0.5711387259,0.7186882853,2.2245944934|H,2.0281560 07,1.2151480762,1.3354474069|C,-1.1854523311,0.936009977,0.1889110616| H,-1.5336423574,1.9649465795,0.3170288847|H,-1.56887745,0.5122005346,- 0.7406964079|H,-1.5080436521,0.3129415042,1.0246891364|C,0.8636398334, 1.6331650487,-1.0613560775|H,1.9448888668,1.4873957857,-1.0824959442|H ,0.4265717195,1.1916445291,-1.9584777177|H,0.6183785967,2.6970701164,- 0.9955412928|Cl,1.0574969536,-1.883691618,-0.2053890051||Version=EM64W -G16RevC.01|State=1-A|HF=-632.162082|RMSD=3.157e-009|RMSF=1.896e-005|D ipole=-0.9675269,3.6387644,0.4426639|Quadrupole=3.292245,-7.2159451,3. 9237001,3.0060421,0.3660178,-1.3767666|PG=C01 [X(C3H10Cl1N1)]||@ The archive entry for this job was punched. A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 16.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 15:34:00 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.chk" ------------ Me3NH-Cl opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.6137136709,-0.2152577838,-0.0026983847 N,0,0.3168836632,0.9018021115,0.1333261839 C,0,0.9490316554,1.3529059694,1.4209997135 H,0,0.7073080781,2.4025863242,1.6109724394 H,0,0.5711387259,0.7186882853,2.2245944934 H,0,2.028156007,1.2151480762,1.3354474069 C,0,-1.1854523311,0.936009977,0.1889110616 H,0,-1.5336423574,1.9649465795,0.3170288847 H,0,-1.56887745,0.5122005346,-0.7406964079 H,0,-1.5080436521,0.3129415042,1.0246891364 C,0,0.8636398334,1.6331650487,-1.0613560775 H,0,1.9448888668,1.4873957857,-1.0824959442 H,0,0.4265717195,1.1916445291,-1.9584777177 H,0,0.6183785967,2.6970701164,-0.9955412928 Cl,0,1.0574969536,-1.883691618,-0.2053890051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1638 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.7383 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.5037 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5038 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5037 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0938 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) 1.0938 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) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 106.3084 calculate D2E/DX2 analytically ! ! A2 A(1,2,7) 106.3179 calculate D2E/DX2 analytically ! ! A3 A(1,2,11) 106.3344 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 112.4274 calculate D2E/DX2 analytically ! ! A5 A(3,2,11) 112.4315 calculate D2E/DX2 analytically ! ! A6 A(7,2,11) 112.4309 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 110.1037 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 108.0995 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 108.1022 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 110.6909 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 110.69 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.0757 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 110.1064 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 108.1022 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 108.0992 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.6881 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.6896 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.0767 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 108.1015 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 108.104 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 110.1055 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.0799 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.6878 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.6837 calculate D2E/DX2 analytically ! ! A25 L(2,1,15,6,-1) 179.9794 calculate D2E/DX2 analytically ! ! A26 L(2,1,15,6,-2) 179.9942 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -179.9674 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) -58.9387 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,6) 59.0033 calculate D2E/DX2 analytically ! ! D4 D(7,2,3,4) -64.0257 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,5) 57.003 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,6) 174.9449 calculate D2E/DX2 analytically ! ! D7 D(11,2,3,4) 64.0689 calculate D2E/DX2 analytically ! ! D8 D(11,2,3,5) -174.9024 calculate D2E/DX2 analytically ! ! D9 D(11,2,3,6) -56.9604 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,8) 179.9862 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,9) -58.9852 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) 58.9577 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,8) 64.0503 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,9) -174.9211 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) -56.9782 calculate D2E/DX2 analytically ! ! D16 D(11,2,7,8) -64.0447 calculate D2E/DX2 analytically ! ! D17 D(11,2,7,9) 56.9839 calculate D2E/DX2 analytically ! ! D18 D(11,2,7,10) 174.9268 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -58.9418 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 59.0071 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,14) -179.9691 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 57.0062 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) 174.9552 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,14) -64.0211 calculate D2E/DX2 analytically ! ! D25 D(7,2,11,12) -174.901 calculate D2E/DX2 analytically ! ! D26 D(7,2,11,13) -56.952 calculate D2E/DX2 analytically ! ! D27 D(7,2,11,14) 64.0717 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 0.613714 -0.215258 -0.002698 2 7 0 0.316884 0.901802 0.133326 3 6 0 0.949032 1.352906 1.421000 4 1 0 0.707308 2.402586 1.610972 5 1 0 0.571139 0.718688 2.224594 6 1 0 2.028156 1.215148 1.335447 7 6 0 -1.185452 0.936010 0.188911 8 1 0 -1.533642 1.964947 0.317029 9 1 0 -1.568877 0.512201 -0.740696 10 1 0 -1.508044 0.312942 1.024689 11 6 0 0.863640 1.633165 -1.061356 12 1 0 1.944889 1.487396 -1.082496 13 1 0 0.426572 1.191645 -1.958478 14 1 0 0.618379 2.697070 -0.995541 15 17 0 1.057497 -1.883692 -0.205389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.163801 0.000000 3 C 2.144409 1.503732 0.000000 4 H 3.076654 2.142014 1.093777 0.000000 5 H 2.415554 2.114611 1.091238 1.797383 0.000000 6 H 2.416059 2.114648 1.091240 1.797377 1.777626 7 C 2.144558 1.503753 2.499573 2.784896 2.697563 8 H 3.076793 2.142071 2.785142 2.624438 3.101946 9 H 2.416100 2.114663 3.423388 3.779540 3.662684 10 H 2.415859 2.114626 2.697370 3.101311 2.434626 11 C 2.144735 1.503695 2.499585 2.785281 3.423346 12 H 2.415992 2.114603 2.697649 3.102249 3.662642 13 H 2.416499 2.114636 3.423425 3.779705 4.212206 14 H 3.076916 2.142015 2.784920 2.624603 3.779616 15 Cl 1.738303 2.902105 3.623875 4.668402 3.593570 6 7 8 9 10 6 H 0.000000 7 C 3.423411 0.000000 8 H 3.779654 1.093783 0.000000 9 H 4.212263 1.091238 1.797358 0.000000 10 H 3.662684 1.091240 1.797376 1.777636 0.000000 11 C 2.697314 2.499594 2.785137 2.697503 3.423369 12 H 2.434646 3.423381 3.779802 3.662566 4.212163 13 H 3.662727 2.697267 3.101349 2.434431 3.662532 14 H 3.101141 2.785331 2.624888 3.102046 3.779824 15 Cl 3.594324 3.624501 4.668933 3.595093 3.594480 11 12 13 14 15 11 C 0.000000 12 H 1.091236 0.000000 13 H 1.091236 1.777667 0.000000 14 H 1.093791 1.797360 1.797315 0.000000 15 Cl 3.624713 3.594581 3.595703 4.669105 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 -0.426814 0.000144 0.000357 2 7 0 0.736987 0.000056 0.000025 3 6 0 1.158822 -0.524763 -1.344531 4 1 0 2.250179 -0.551717 -1.412074 5 1 0 0.740272 -1.525384 -1.464422 6 1 0 0.741195 0.130645 -2.110582 7 6 0 1.159745 -0.902067 1.126402 8 1 0 2.251150 -0.947517 1.182347 9 1 0 0.742393 -0.505420 2.053380 10 1 0 0.741536 -1.893029 0.942285 11 6 0 1.160062 1.426496 0.217684 12 1 0 0.741717 2.031036 -0.588737 13 1 0 0.743191 1.762508 1.168531 14 1 0 2.251493 1.497611 0.227681 15 17 0 -2.165117 0.000161 0.000220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383129 1.7335924 1.7335865 Standard basis: 3-21G (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A symmetry. There are 69 symmetry adapted basis functions of A symmetry. 69 basis functions, 117 primitive gaussians, 69 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 237.3629516796 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= 69 RedAO= T EigKep= 2.62D-02 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\Me3NH-Cl\TR_Me3NH-Cl_optf.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=3812552. 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) = -632.162082015 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 69 NBasis= 69 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 69 NOA= 26 NOB= 26 NVA= 43 NVB= 43 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=3824541. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.33D-15 2.08D-09 XBig12= 3.62D+01 3.24D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.33D-15 2.08D-09 XBig12= 1.24D+00 3.87D-01. 45 vectors produced by pass 2 Test12= 2.33D-15 2.08D-09 XBig12= 2.52D-02 5.88D-02. 45 vectors produced by pass 3 Test12= 2.33D-15 2.08D-09 XBig12= 2.60D-05 1.08D-03. 45 vectors produced by pass 4 Test12= 2.33D-15 2.08D-09 XBig12= 1.98D-08 4.96D-05. 10 vectors produced by pass 5 Test12= 2.33D-15 2.08D-09 XBig12= 9.53D-12 6.21D-07. 1 vectors produced by pass 6 Test12= 2.33D-15 2.08D-09 XBig12= 3.49D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 236 with 48 vectors. Isotropic polarizability for W= 0.000000 46.23 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.67094 -14.36406 -10.19584 -10.19584 -10.19518 Alpha occ. eigenvalues -- -9.23815 -7.00740 -7.00318 -7.00318 -1.00524 Alpha occ. eigenvalues -- -0.76568 -0.76567 -0.68598 -0.65605 -0.56009 Alpha occ. eigenvalues -- -0.52592 -0.52592 -0.45592 -0.45592 -0.42652 Alpha occ. eigenvalues -- -0.42283 -0.42282 -0.40719 -0.21910 -0.20010 Alpha occ. eigenvalues -- -0.20010 Alpha virt. eigenvalues -- 0.05066 0.10517 0.11419 0.11419 0.12045 Alpha virt. eigenvalues -- 0.13380 0.13381 0.16461 0.16461 0.18455 Alpha virt. eigenvalues -- 0.18457 0.19935 0.22890 0.59048 0.59048 Alpha virt. eigenvalues -- 0.59050 0.63311 0.63315 0.63529 0.68203 Alpha virt. eigenvalues -- 0.71646 0.71649 0.79039 0.83581 0.83586 Alpha virt. eigenvalues -- 0.90492 0.92976 0.95507 0.95509 0.98923 Alpha virt. eigenvalues -- 1.03441 1.04027 1.04029 1.10962 1.10964 Alpha virt. eigenvalues -- 1.24279 1.41785 1.43030 1.43034 1.63629 Alpha virt. eigenvalues -- 1.87757 1.87761 2.75222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.488619 0.091402 -0.029155 0.002108 -0.001213 -0.001212 2 N 0.091402 7.200018 0.214863 -0.031899 -0.027687 -0.027683 3 C -0.029155 0.214863 5.264847 0.353447 0.364210 0.364216 4 H 0.002108 -0.031899 0.353447 0.511194 -0.025828 -0.025830 5 H -0.001213 -0.027687 0.364210 -0.025828 0.454345 -0.020379 6 H -0.001212 -0.027683 0.364216 -0.025830 -0.020379 0.454374 7 C -0.029135 0.214873 -0.065010 -0.001554 -0.001031 0.003221 8 H 0.002107 -0.031894 -0.001553 0.003335 -0.000385 -0.000095 9 H -0.001211 -0.027684 0.003221 -0.000095 0.000011 -0.000085 10 H -0.001212 -0.027686 -0.001031 -0.000385 0.003381 0.000011 11 C -0.029114 0.214866 -0.065010 -0.001550 0.003221 -0.001033 12 H -0.001212 -0.027689 -0.001030 -0.000385 0.000011 0.003381 13 H -0.001211 -0.027684 0.003221 -0.000095 -0.000085 0.000011 14 H 0.002106 -0.031898 -0.001554 0.003334 -0.000095 -0.000385 15 Cl 0.186519 -0.089141 0.001913 -0.000106 0.002043 0.002036 7 8 9 10 11 12 1 H -0.029135 0.002107 -0.001211 -0.001212 -0.029114 -0.001212 2 N 0.214873 -0.031894 -0.027684 -0.027686 0.214866 -0.027689 3 C -0.065010 -0.001553 0.003221 -0.001031 -0.065010 -0.001030 4 H -0.001554 0.003335 -0.000095 -0.000385 -0.001550 -0.000385 5 H -0.001031 -0.000385 0.000011 0.003381 0.003221 0.000011 6 H 0.003221 -0.000095 -0.000085 0.000011 -0.001033 0.003381 7 C 5.264805 0.353457 0.364216 0.364212 -0.065010 0.003221 8 H 0.353457 0.511179 -0.025835 -0.025831 -0.001550 -0.000095 9 H 0.364216 -0.025835 0.454393 -0.020380 -0.001032 0.000011 10 H 0.364212 -0.025831 -0.020380 0.454369 0.003221 -0.000085 11 C -0.065010 -0.001550 -0.001032 0.003221 5.264728 0.364215 12 H 0.003221 -0.000095 0.000011 -0.000085 0.364215 0.454360 13 H -0.001033 -0.000385 0.003382 0.000011 0.364224 -0.020376 14 H -0.001551 0.003331 -0.000385 -0.000095 0.353463 -0.025834 15 Cl 0.001913 -0.000106 0.002032 0.002037 0.001915 0.002038 13 14 15 1 H -0.001211 0.002106 0.186519 2 N -0.027684 -0.031898 -0.089141 3 C 0.003221 -0.001554 0.001913 4 H -0.000095 0.003334 -0.000106 5 H -0.000085 -0.000095 0.002043 6 H 0.000011 -0.000385 0.002036 7 C -0.001033 -0.001551 0.001913 8 H -0.000385 0.003331 -0.000106 9 H 0.003382 -0.000385 0.002032 10 H 0.000011 -0.000095 0.002037 11 C 0.364224 0.353463 0.001915 12 H -0.020376 -0.025834 0.002038 13 H 0.454415 -0.025841 0.002028 14 H -0.025841 0.511192 -0.000106 15 Cl 0.002028 -0.000106 17.544650 Mulliken charges: 1 1 H 0.321815 2 N -0.585076 3 C -0.405594 4 H 0.214310 5 H 0.249481 6 H 0.249452 7 C -0.405595 8 H 0.214320 9 H 0.249441 10 H 0.249461 11 C -0.405554 12 H 0.249468 13 H 0.249418 14 H 0.214318 15 Cl -0.659666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.263261 3 C 0.307649 7 C 0.307627 11 C 0.307650 15 Cl -0.659666 APT charges: 1 1 H 0.703695 2 N -0.728890 3 C 0.179571 4 H 0.005608 5 H 0.052515 6 H 0.052469 7 C 0.179581 8 H 0.005597 9 H 0.052441 10 H 0.052486 11 C 0.179589 12 H 0.052486 13 H 0.052424 14 H 0.005583 15 Cl -0.845156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 N -0.025195 3 C 0.290163 7 C 0.290106 11 C 0.290083 15 Cl -0.845156 Electronic spatial extent (au): = 800.4622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6361 Y= -0.0008 Z= -0.0009 Tot= 9.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5427 YY= -37.0336 ZZ= -37.0336 XY= 0.0023 XZ= 0.0031 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0061 YY= 5.5030 ZZ= 5.5030 XY= 0.0023 XZ= 0.0031 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.0243 YYY= 0.6182 ZZZ= -0.3012 XYY= 5.9009 XXY= -0.0022 XXZ= -0.0028 XZZ= 5.9006 YZZ= -0.6176 YYZ= 0.3013 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.4980 YYYY= -190.1781 ZZZZ= -190.1680 XXXY= 0.0018 XXXZ= 0.0060 YYYX= 2.2623 YYYZ= -0.0023 ZZZX= -1.0918 ZZZY= 0.0037 XXYY= -143.8664 XXZZ= -143.8724 YYZZ= -63.3903 XXYZ= -0.0017 YYXZ= 1.1064 ZZXY= -2.2508 N-N= 2.373629516796D+02 E-N=-1.967288635971D+03 KE= 6.291251506725D+02 Exact polarizability: 58.459 0.000 40.122 0.001 0.000 40.123 Approx polarizability: 72.170 -0.001 48.884 0.000 0.000 48.886 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 --- -9.8211 0.0025 0.0030 0.0032 2.7858 4.2211 Low frequencies --- 55.2435 56.5270 190.4173 Diagonal vibrational polarizability: 59.4210404 41.3469277 40.8944909 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 -- 55.1965 56.5241 190.4169 Red. masses -- 2.5524 2.5523 1.0120 Frc consts -- 0.0046 0.0048 0.0216 IR Inten -- 4.6217 4.6280 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.17 0.13 0.00 -0.13 0.17 0.00 0.00 0.00 2 7 0.00 0.09 0.07 0.00 -0.07 0.09 0.00 0.00 0.00 3 6 -0.21 0.03 0.03 -0.12 -0.02 0.03 0.00 0.01 0.00 4 1 -0.22 -0.16 -0.07 -0.13 0.17 -0.15 0.00 0.32 -0.12 5 1 -0.41 0.11 0.06 0.03 -0.10 0.11 0.28 -0.12 0.12 6 1 -0.17 0.11 0.07 -0.37 -0.10 0.10 -0.28 -0.17 0.00 7 6 0.00 0.03 0.02 0.24 -0.03 0.03 0.00 -0.01 -0.01 8 1 0.00 -0.20 -0.15 0.26 0.09 -0.11 0.00 -0.27 -0.22 9 1 0.23 0.12 0.09 0.34 -0.07 0.09 0.28 0.16 0.05 10 1 -0.24 0.11 0.10 0.33 -0.07 0.09 -0.28 0.08 0.15 11 6 0.21 0.03 0.02 -0.12 -0.02 0.03 0.00 0.00 0.01 12 1 0.18 0.09 0.09 -0.37 -0.07 0.13 0.28 -0.04 -0.16 13 1 0.41 0.08 0.09 0.04 -0.08 0.12 -0.29 0.09 -0.14 14 1 0.22 -0.10 -0.14 -0.13 0.10 -0.21 0.00 -0.05 0.34 15 17 0.00 -0.08 -0.06 0.00 0.06 -0.08 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 217.8813 218.6739 235.9922 Red. masses -- 1.1296 1.1296 5.2342 Frc consts -- 0.0316 0.0318 0.1717 IR Inten -- 0.0496 0.0486 49.6627 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.02 0.00 0.02 -0.01 -0.01 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 -0.08 0.00 -0.02 0.01 0.03 -0.01 -0.20 -0.01 -0.03 4 1 -0.08 0.02 -0.11 0.01 0.46 -0.17 -0.22 -0.08 -0.21 5 1 -0.06 -0.01 0.02 0.40 -0.15 0.14 -0.29 0.01 0.02 6 1 -0.16 -0.02 0.01 -0.37 -0.20 0.00 -0.29 0.01 0.03 7 6 0.03 0.03 0.01 -0.07 0.00 0.02 -0.20 -0.02 0.03 8 1 0.03 0.38 0.25 -0.08 0.09 0.19 -0.22 -0.14 0.17 9 1 -0.31 -0.18 -0.05 -0.25 -0.07 -0.03 -0.29 0.01 -0.02 10 1 0.40 -0.10 -0.16 0.04 -0.03 -0.07 -0.29 0.02 -0.02 11 6 0.05 -0.02 0.02 0.06 -0.01 -0.02 -0.20 0.04 0.01 12 1 0.37 -0.03 -0.16 -0.14 0.03 0.12 -0.28 -0.03 0.00 13 1 -0.24 0.08 -0.14 0.32 -0.05 0.11 -0.29 -0.02 -0.01 14 1 0.05 -0.12 0.37 0.06 -0.03 -0.30 -0.22 0.22 0.04 15 17 0.00 0.00 -0.01 0.00 -0.01 0.00 0.29 0.00 0.00 7 8 9 A A A Frequencies -- 401.2268 401.2861 483.8647 Red. masses -- 2.1805 2.1813 2.6814 Frc consts -- 0.2068 0.2070 0.3699 IR Inten -- 0.0483 0.0480 17.2030 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 -0.11 0.00 -0.11 -0.05 0.28 0.00 0.00 2 7 0.00 0.05 -0.11 0.00 -0.11 -0.05 0.27 0.00 0.00 3 6 -0.01 -0.17 -0.04 -0.01 0.09 -0.15 -0.01 -0.05 -0.12 4 1 -0.01 -0.17 -0.07 -0.01 0.08 -0.17 -0.03 -0.16 -0.42 5 1 0.01 -0.21 0.22 -0.06 0.14 -0.38 -0.17 0.01 0.00 6 1 -0.06 -0.36 -0.18 0.01 0.30 0.02 -0.17 -0.01 0.00 7 6 0.01 0.13 -0.08 0.00 0.13 0.15 -0.01 -0.08 0.10 8 1 0.01 0.15 -0.11 0.00 0.12 0.15 -0.03 -0.28 0.35 9 1 0.04 0.20 -0.09 0.04 0.45 0.03 -0.17 -0.01 0.00 10 1 0.02 0.10 0.03 -0.05 0.09 0.49 -0.17 0.01 0.01 11 6 0.00 0.01 0.19 0.01 -0.14 0.03 -0.01 0.13 0.02 12 1 -0.06 0.26 0.42 0.02 -0.05 0.10 -0.17 0.00 0.01 13 1 0.04 -0.31 0.33 0.04 -0.21 0.07 -0.17 0.00 -0.01 14 1 0.00 0.02 0.19 0.01 -0.18 0.02 -0.03 0.45 0.07 15 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 10 11 12 A A A Frequencies -- 803.2879 999.0938 999.3034 Red. masses -- 3.6698 2.8163 2.8153 Frc consts -- 1.3952 1.6563 1.6564 IR Inten -- 18.1261 19.1855 19.1638 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.00 0.00 0.00 -0.10 -0.11 0.00 0.11 -0.10 2 7 -0.22 0.00 0.00 0.00 -0.16 -0.18 0.00 0.18 -0.16 3 6 0.03 -0.09 -0.23 -0.08 0.04 0.20 -0.03 0.11 0.04 4 1 0.05 0.02 0.04 -0.08 0.14 0.21 -0.03 -0.09 0.14 5 1 0.15 -0.13 -0.28 0.05 0.02 -0.09 -0.08 0.08 0.45 6 1 0.15 -0.09 -0.30 -0.01 0.11 0.22 0.09 -0.24 -0.32 7 6 0.03 -0.15 0.19 0.01 -0.09 -0.03 0.09 -0.12 0.18 8 1 0.05 0.03 -0.04 0.01 0.09 0.12 0.08 -0.18 0.19 9 1 0.15 -0.18 0.26 -0.09 0.35 -0.27 0.00 -0.10 0.12 10 1 0.15 -0.21 0.23 0.09 -0.21 0.42 -0.03 -0.04 0.00 11 6 0.03 0.24 0.04 0.07 0.18 -0.03 -0.06 -0.13 -0.09 12 1 0.15 0.31 0.03 0.04 0.34 0.11 0.08 0.27 0.13 13 1 0.15 0.31 0.07 -0.07 -0.22 0.05 -0.06 -0.41 0.01 14 1 0.05 -0.05 -0.01 0.06 0.19 0.12 -0.05 -0.18 0.09 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 -- 1089.3561 1100.4985 1100.7048 Red. masses -- 1.1970 1.2044 1.2040 Frc consts -- 0.8369 0.8594 0.8595 IR Inten -- 0.0000 0.1259 0.1297 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.29 0.07 0.00 -0.07 0.29 2 7 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.01 0.03 3 6 0.00 0.07 -0.03 -0.05 -0.01 -0.03 -0.07 -0.01 -0.04 4 1 0.00 -0.16 0.06 -0.02 0.15 0.29 -0.03 0.15 0.45 5 1 -0.06 0.04 0.38 0.16 -0.08 -0.13 0.22 -0.12 -0.14 6 1 0.05 -0.23 -0.31 0.15 0.01 -0.12 0.23 -0.03 -0.21 7 6 0.00 -0.06 -0.05 -0.04 -0.02 0.02 0.08 0.03 -0.04 8 1 0.00 0.13 0.11 -0.02 0.18 -0.17 0.04 -0.31 0.42 9 1 -0.05 0.31 -0.22 0.11 -0.01 0.08 -0.25 0.09 -0.21 10 1 0.05 -0.15 0.35 0.12 -0.09 0.08 -0.24 0.17 -0.11 11 6 0.00 -0.01 0.07 0.09 -0.05 -0.01 -0.01 0.00 0.00 12 1 -0.05 -0.35 -0.16 -0.27 -0.24 0.04 0.03 0.04 0.01 13 1 0.05 0.38 -0.04 -0.27 -0.22 -0.10 0.01 -0.01 0.02 14 1 0.00 0.02 -0.17 0.04 0.56 0.09 0.00 -0.05 0.03 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 -- 1257.5407 1275.1616 1275.2244 Red. masses -- 1.5470 1.7635 1.7637 Frc consts -- 1.4414 1.6895 1.6898 IR Inten -- 157.4939 0.4635 0.4628 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.00 0.00 0.00 0.09 0.26 0.00 0.26 -0.09 2 7 0.14 0.00 0.00 0.00 0.06 0.16 0.00 0.16 -0.06 3 6 -0.09 -0.01 -0.02 0.05 -0.02 -0.05 0.00 -0.13 0.05 4 1 -0.05 0.15 0.39 0.05 -0.05 -0.11 0.00 0.30 -0.12 5 1 0.18 -0.11 -0.08 -0.06 0.02 0.07 0.01 -0.06 -0.46 6 1 0.18 0.03 -0.13 -0.06 0.02 0.05 -0.01 0.27 0.38 7 6 -0.09 -0.01 0.01 -0.03 -0.07 -0.09 0.05 -0.08 -0.01 8 1 -0.05 0.26 -0.33 -0.03 0.25 0.12 0.04 0.07 0.18 9 1 0.18 -0.01 0.13 0.02 0.30 -0.22 -0.06 0.23 -0.18 10 1 0.18 -0.12 0.04 0.04 -0.18 0.39 -0.05 -0.07 0.18 11 6 -0.09 0.02 0.00 -0.03 -0.01 -0.12 -0.05 -0.06 0.06 12 1 0.18 0.12 -0.05 0.04 0.41 0.17 0.05 -0.16 -0.08 13 1 0.18 0.10 0.09 0.02 -0.38 0.04 0.06 0.28 -0.02 14 1 -0.05 -0.41 -0.06 -0.02 -0.10 0.27 -0.04 -0.08 -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 -- 1471.5042 1473.5511 1473.6305 Red. masses -- 1.1508 1.1065 1.1064 Frc consts -- 1.4682 1.4155 1.4156 IR Inten -- 298.1306 0.7850 0.5011 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.01 0.01 -0.01 0.41 0.23 0.00 -0.24 0.41 2 7 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 3 6 0.03 -0.02 -0.05 0.00 0.02 0.06 0.00 0.02 0.05 4 1 0.04 0.11 0.28 -0.02 -0.13 -0.33 -0.01 -0.10 -0.26 5 1 -0.21 0.06 0.20 0.11 0.01 -0.29 0.09 0.01 -0.24 6 1 -0.21 0.09 0.19 0.11 -0.21 -0.22 0.08 -0.16 -0.16 7 6 0.03 -0.03 0.04 0.00 0.01 -0.01 0.00 -0.05 0.06 8 1 0.04 0.20 -0.24 0.00 -0.05 0.06 0.02 0.27 -0.34 9 1 -0.22 0.15 -0.15 0.03 -0.06 0.04 -0.13 0.33 -0.17 10 1 -0.22 0.12 -0.18 0.02 -0.01 0.05 -0.13 0.10 -0.36 11 6 0.03 0.05 0.01 0.00 0.07 0.01 0.00 -0.03 0.00 12 1 -0.22 -0.22 -0.06 -0.12 -0.29 -0.18 0.05 0.10 0.07 13 1 -0.22 -0.23 -0.01 -0.12 -0.33 0.09 0.05 0.14 -0.03 14 1 0.04 -0.32 -0.05 0.02 -0.40 -0.06 -0.01 0.16 0.03 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1494.4091 1494.4819 1534.1634 Red. masses -- 1.1776 1.1775 1.0458 Frc consts -- 1.5495 1.5494 1.4503 IR Inten -- 18.3120 18.3337 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.82 0.15 0.00 -0.15 0.82 0.00 0.00 0.00 2 7 0.00 -0.09 -0.02 0.00 0.02 -0.09 0.00 0.00 0.00 3 6 0.03 0.01 -0.02 0.05 -0.02 -0.02 0.00 -0.03 0.01 4 1 0.03 -0.03 0.12 0.05 0.10 0.14 0.00 0.39 -0.15 5 1 -0.08 0.04 0.11 -0.20 0.07 0.10 -0.25 0.08 0.09 6 1 -0.14 -0.01 0.06 -0.16 0.04 0.15 0.25 -0.01 -0.12 7 6 0.03 0.01 0.02 -0.05 0.02 -0.01 0.00 0.03 0.02 8 1 0.03 0.00 -0.12 -0.05 -0.14 0.11 0.00 -0.33 -0.26 9 1 -0.13 0.01 -0.06 0.17 -0.09 0.14 -0.25 0.04 -0.11 10 1 -0.07 0.07 -0.08 0.20 -0.11 0.08 0.25 -0.10 0.06 11 6 -0.05 -0.03 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 12 1 0.21 0.17 0.00 0.03 -0.04 -0.02 -0.25 -0.12 0.02 13 1 0.21 0.16 0.05 -0.04 0.03 -0.01 0.25 0.11 0.05 14 1 -0.06 0.19 0.03 0.00 0.01 -0.09 0.00 -0.06 0.42 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 -- 1551.7828 1551.8587 1561.2696 Red. masses -- 1.0338 1.0338 1.0556 Frc consts -- 1.4667 1.4668 1.5160 IR Inten -- 7.2144 7.0790 28.6369 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.13 -0.15 0.00 0.15 0.13 0.00 0.00 0.09 2 7 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.05 3 6 0.01 0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 4 1 0.01 -0.07 0.17 -0.03 -0.16 -0.22 -0.01 -0.19 0.03 5 1 -0.06 0.05 -0.18 0.32 -0.17 0.30 0.18 -0.07 0.04 6 1 -0.22 -0.16 -0.02 0.24 0.33 0.14 -0.06 0.10 0.12 7 6 -0.03 -0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 8 1 -0.03 -0.19 0.23 0.00 -0.10 -0.11 0.01 0.30 0.19 9 1 0.31 0.39 -0.02 -0.11 -0.01 -0.04 0.17 -0.14 0.13 10 1 0.32 -0.07 -0.39 0.07 -0.03 0.05 -0.27 0.10 0.01 11 6 0.02 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.03 12 1 -0.25 0.08 0.19 -0.21 0.20 0.27 -0.36 -0.18 0.03 13 1 -0.10 0.20 -0.12 -0.31 0.23 -0.22 0.33 0.20 0.06 14 1 0.02 -0.18 0.09 0.02 -0.23 -0.12 0.00 -0.09 0.53 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 -- 1561.2987 1563.1504 1772.5674 Red. masses -- 1.0556 1.0547 1.1273 Frc consts -- 1.5161 1.5184 2.0869 IR Inten -- 28.5997 8.8876 3050.8104 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.09 0.00 0.17 0.00 0.00 0.91 0.00 0.00 2 7 0.00 -0.05 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 3 6 0.00 -0.03 0.01 0.02 0.01 0.03 0.00 0.01 0.02 4 1 0.00 0.47 -0.20 0.01 0.04 0.10 -0.03 -0.07 -0.18 5 1 -0.30 0.09 0.19 -0.19 0.13 -0.33 0.09 -0.02 0.00 6 1 0.35 0.01 -0.17 -0.18 -0.32 -0.15 0.09 0.01 -0.01 7 6 -0.01 -0.02 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.02 8 1 -0.01 0.31 0.28 0.01 0.07 -0.08 -0.03 -0.12 0.15 9 1 0.31 0.00 0.13 -0.18 -0.34 0.05 0.08 0.01 0.02 10 1 -0.23 0.12 -0.17 -0.18 0.03 0.35 0.08 -0.02 0.00 11 6 0.01 0.00 0.01 0.02 -0.03 0.00 0.00 -0.02 0.00 12 1 0.00 0.10 0.08 -0.18 0.22 0.27 0.08 0.01 -0.01 13 1 -0.12 0.06 -0.07 -0.18 0.29 -0.20 0.08 0.01 0.02 14 1 0.01 -0.03 -0.10 0.01 -0.11 -0.02 -0.03 0.19 0.03 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 -- 3071.0331 3071.1117 3077.4531 Red. masses -- 1.0321 1.0321 1.0331 Frc consts -- 5.7350 5.7352 5.7649 IR Inten -- 6.9444 6.9446 11.0687 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 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.01 0.02 4 1 -0.26 0.00 0.01 0.54 -0.01 -0.02 0.43 -0.01 -0.02 5 1 0.06 0.15 0.01 -0.14 -0.32 -0.03 -0.11 -0.25 -0.03 6 1 0.07 -0.10 0.12 -0.14 0.21 -0.24 -0.11 0.17 -0.19 7 6 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.02 0.01 -0.02 8 1 -0.34 0.01 -0.01 -0.50 0.01 -0.02 0.43 -0.02 0.02 9 1 0.09 -0.08 -0.19 0.13 -0.12 -0.27 -0.11 0.10 0.23 10 1 0.09 0.19 0.04 0.13 0.29 0.06 -0.11 -0.25 -0.05 11 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 12 1 -0.16 0.21 -0.29 0.01 -0.02 0.03 -0.11 0.15 -0.20 13 1 -0.16 0.11 0.34 0.01 -0.01 -0.02 -0.11 0.08 0.23 14 1 0.60 0.03 0.00 -0.05 0.00 0.00 0.42 0.02 0.00 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 -- 3156.4215 3156.4975 3159.5662 Red. masses -- 1.1023 1.1023 1.1021 Frc consts -- 6.4707 6.4711 6.4822 IR Inten -- 0.4215 0.4200 15.2501 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 0.01 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 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.05 -0.01 -0.02 4 1 -0.18 0.00 0.01 0.50 -0.01 -0.03 0.38 -0.01 -0.02 5 1 -0.03 -0.10 -0.01 0.15 0.39 0.04 0.11 0.29 0.03 6 1 -0.07 0.11 -0.13 0.13 -0.24 0.27 0.11 -0.20 0.22 7 6 0.04 0.01 -0.02 0.05 0.02 -0.01 -0.05 -0.01 0.02 8 1 -0.34 0.01 -0.02 -0.41 0.02 -0.02 0.38 -0.02 0.02 9 1 -0.11 0.12 0.26 -0.10 0.12 0.26 0.11 -0.12 -0.26 10 1 -0.08 -0.22 -0.05 -0.13 -0.33 -0.07 0.11 0.28 0.06 11 6 -0.07 0.03 0.01 0.01 -0.01 0.01 -0.05 0.02 0.00 12 1 0.15 -0.23 0.32 -0.04 0.06 -0.09 0.11 -0.16 0.23 13 1 0.15 -0.12 -0.39 -0.01 0.01 0.03 0.10 -0.09 -0.27 14 1 0.53 0.03 0.00 -0.09 -0.01 0.00 0.37 0.02 0.00 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 -- 3170.7787 3175.0874 3175.1176 Red. masses -- 1.1042 1.1045 1.1045 Frc consts -- 6.5405 6.5602 6.5603 IR Inten -- 0.0003 4.2012 4.1973 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 -0.02 0.00 -0.05 0.02 0.00 0.05 -0.02 4 1 0.00 0.01 0.00 0.02 -0.01 0.00 0.02 0.01 -0.01 5 1 -0.16 -0.37 -0.04 0.16 0.37 0.05 -0.16 -0.37 -0.04 6 1 0.16 -0.24 0.28 -0.14 0.21 -0.25 0.18 -0.27 0.32 7 6 0.00 -0.04 -0.03 0.00 -0.06 -0.05 0.00 -0.01 -0.01 8 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 9 1 -0.16 0.15 0.35 -0.22 0.20 0.47 -0.06 0.05 0.13 10 1 0.16 0.37 0.07 0.22 0.51 0.09 0.03 0.07 0.01 11 6 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 0.01 -0.07 12 1 -0.16 0.22 -0.30 0.06 -0.08 0.11 0.22 -0.31 0.41 13 1 0.16 -0.12 -0.35 -0.09 0.07 0.19 -0.21 0.16 0.46 14 1 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.02 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 -- 389.094321041.041251041.04480 X 1.00000 0.00001 0.00002 Y -0.00001 0.99967 0.02573 Z -0.00002 -0.02573 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22260 0.08320 0.08320 Rotational constants (GHZ): 4.63831 1.73359 1.73359 Zero-point vibrational energy 352168.5 (Joules/Mol) 84.17028 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.42 81.33 273.97 313.48 314.62 (Kelvin) 339.54 577.28 577.36 696.17 1155.75 1437.47 1437.77 1567.34 1583.37 1583.67 1809.32 1834.67 1834.76 2117.17 2120.11 2120.23 2150.12 2150.23 2207.32 2232.67 2232.78 2246.32 2246.36 2249.02 2550.33 4418.53 4418.64 4427.77 4541.39 4541.50 4545.91 4562.04 4568.24 4568.29 Zero-point correction= 0.134134 (Hartree/Particle) Thermal correction to Energy= 0.141929 Thermal correction to Enthalpy= 0.142873 Thermal correction to Gibbs Free Energy= 0.101196 Sum of electronic and zero-point Energies= -632.027948 Sum of electronic and thermal Energies= -632.020153 Sum of electronic and thermal Enthalpies= -632.019209 Sum of electronic and thermal Free Energies= -632.060886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.062 24.940 87.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 27.536 Vibrational 87.284 18.978 20.615 Vibration 1 0.596 1.975 4.622 Vibration 2 0.596 1.975 4.575 Vibration 3 0.634 1.853 2.224 Vibration 4 0.646 1.814 1.977 Vibration 5 0.646 1.813 1.970 Vibration 6 0.655 1.786 1.833 Vibration 7 0.767 1.467 0.958 Vibration 8 0.767 1.467 0.958 Vibration 9 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.283918D-46 -46.546807 -107.177985 Total V=0 0.141397D+16 15.150440 34.885178 Vib (Bot) 0.335326D-59 -59.474532 -136.945172 Vib (Bot) 1 0.374323D+01 0.573247 1.319950 Vib (Bot) 2 0.365479D+01 0.562862 1.296038 Vib (Bot) 3 0.105090D+01 0.021563 0.049650 Vib (Bot) 4 0.908653D+00 -0.041602 -0.095792 Vib (Bot) 5 0.905061D+00 -0.043322 -0.099753 Vib (Bot) 6 0.832384D+00 -0.079676 -0.183462 Vib (Bot) 7 0.443829D+00 -0.352785 -0.812317 Vib (Bot) 8 0.443744D+00 -0.352868 -0.812508 Vib (Bot) 9 0.344499D+00 -0.462812 -1.065663 Vib (V=0) 0.166999D+03 2.222715 5.117991 Vib (V=0) 1 0.427648D+01 0.631086 1.453130 Vib (V=0) 2 0.418883D+01 0.622093 1.432422 Vib (V=0) 3 0.166379D+01 0.221097 0.509096 Vib (V=0) 4 0.153714D+01 0.186712 0.429921 Vib (V=0) 5 0.153399D+01 0.185822 0.427872 Vib (V=0) 6 0.147101D+01 0.167616 0.385950 Vib (V=0) 7 0.116857D+01 0.067654 0.155779 Vib (V=0) 8 0.116851D+01 0.067633 0.155731 Vib (V=0) 9 0.110719D+01 0.044222 0.101825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364236D+08 7.561383 17.410728 Rotational 0.232457D+06 5.366342 12.356458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016951 -0.000013568 -0.000019939 2 7 -0.000026257 -0.000017765 0.000005877 3 6 0.000022969 0.000022995 0.000057609 4 1 0.000002758 -0.000010194 -0.000007949 5 1 -0.000005364 0.000004660 -0.000016524 6 1 -0.000012574 -0.000002708 -0.000008117 7 6 -0.000052689 0.000004827 0.000004276 8 1 0.000011226 -0.000011694 -0.000002565 9 1 0.000015255 0.000004388 0.000004120 10 1 0.000013068 0.000009281 -0.000005007 11 6 0.000022134 0.000047435 -0.000042899 12 1 -0.000011168 -0.000005130 0.000008965 13 1 0.000003593 -0.000005989 0.000014440 14 1 0.000001260 -0.000018654 0.000006761 15 17 -0.000001161 -0.000007884 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057609 RMS 0.000018962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029217 RMS 0.000009623 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 --- 0.00154 0.00156 0.00174 0.01138 0.01346 Eigenvalues --- 0.02694 0.03634 0.04225 0.04608 0.05010 Eigenvalues --- 0.05092 0.05093 0.05143 0.05148 0.05193 Eigenvalues --- 0.13198 0.13200 0.14219 0.14262 0.14268 Eigenvalues --- 0.17222 0.18107 0.18110 0.18372 0.19416 Eigenvalues --- 0.20717 0.20732 0.31911 0.31916 0.32559 Eigenvalues --- 0.34279 0.34282 0.34507 0.34828 0.35024 Eigenvalues --- 0.35025 0.35602 0.35604 0.35680 Angle between quadratic step and forces= 78.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057171 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19927 0.00003 0.00000 0.00012 0.00012 2.19939 R2 3.28492 0.00001 0.00000 0.00002 0.00002 3.28494 R3 2.84164 0.00003 0.00000 0.00013 0.00013 2.84177 R4 2.84168 0.00001 0.00000 0.00007 0.00007 2.84175 R5 2.84157 0.00002 0.00000 0.00016 0.00016 2.84173 R6 2.06694 -0.00001 0.00000 -0.00004 -0.00004 2.06690 R7 2.06214 -0.00001 0.00000 -0.00005 -0.00005 2.06209 R8 2.06215 -0.00001 0.00000 -0.00003 -0.00003 2.06212 R9 2.06695 -0.00002 0.00000 -0.00005 -0.00005 2.06690 R10 2.06214 -0.00001 0.00000 -0.00003 -0.00003 2.06211 R11 2.06214 -0.00001 0.00000 -0.00004 -0.00004 2.06210 R12 2.06214 -0.00001 0.00000 -0.00004 -0.00004 2.06210 R13 2.06214 -0.00001 0.00000 -0.00003 -0.00003 2.06211 R14 2.06697 -0.00002 0.00000 -0.00006 -0.00006 2.06690 A1 1.85543 0.00001 0.00000 0.00023 0.00023 1.85566 A2 1.85560 0.00000 0.00000 0.00009 0.00009 1.85569 A3 1.85589 0.00000 0.00000 -0.00022 -0.00022 1.85567 A4 1.96223 0.00000 0.00000 0.00004 0.00004 1.96227 A5 1.96230 -0.00001 0.00000 -0.00009 -0.00009 1.96221 A6 1.96229 0.00001 0.00000 -0.00004 -0.00004 1.96225 A7 1.92167 0.00000 0.00000 -0.00005 -0.00005 1.92163 A8 1.88669 -0.00001 0.00000 -0.00004 -0.00004 1.88665 A9 1.88674 -0.00001 0.00000 -0.00012 -0.00012 1.88662 A10 1.93192 0.00001 0.00000 0.00004 0.00004 1.93196 A11 1.93191 0.00001 0.00000 0.00005 0.00005 1.93195 A12 1.90373 0.00001 0.00000 0.00011 0.00011 1.90384 A13 1.92172 -0.00001 0.00000 -0.00005 -0.00005 1.92167 A14 1.88674 -0.00001 0.00000 -0.00011 -0.00011 1.88663 A15 1.88669 -0.00001 0.00000 -0.00005 -0.00005 1.88663 A16 1.93187 0.00001 0.00000 0.00008 0.00008 1.93195 A17 1.93190 0.00001 0.00000 0.00003 0.00003 1.93193 A18 1.90375 0.00001 0.00000 0.00010 0.00010 1.90385 A19 1.88673 -0.00001 0.00000 -0.00008 -0.00008 1.88664 A20 1.88677 -0.00001 0.00000 -0.00013 -0.00013 1.88664 A21 1.92170 -0.00001 0.00000 -0.00006 -0.00006 1.92164 A22 1.90380 0.00001 0.00000 0.00002 0.00002 1.90383 A23 1.93187 0.00001 0.00000 0.00009 0.00009 1.93196 A24 1.93179 0.00001 0.00000 0.00014 0.00014 1.93194 A25 3.14123 0.00000 0.00000 0.00037 0.00037 3.14160 A26 3.14149 -0.00001 0.00000 0.00019 0.00019 3.14168 D1 -3.14102 -0.00001 0.00000 -0.00112 -0.00112 3.14104 D2 -1.02867 0.00000 0.00000 -0.00113 -0.00113 -1.02980 D3 1.02980 0.00000 0.00000 -0.00108 -0.00108 1.02872 D4 -1.11746 0.00000 0.00000 -0.00086 -0.00086 -1.11832 D5 0.99489 0.00000 0.00000 -0.00086 -0.00086 0.99403 D6 3.05337 0.00000 0.00000 -0.00081 -0.00081 3.05255 D7 1.11821 0.00000 0.00000 -0.00096 -0.00096 1.11726 D8 -3.05262 0.00000 0.00000 -0.00096 -0.00096 -3.05358 D9 -0.99415 0.00000 0.00000 -0.00091 -0.00091 -0.99506 D10 3.14135 0.00000 0.00000 0.00078 0.00078 -3.14105 D11 -1.02949 0.00000 0.00000 0.00078 0.00078 -1.02871 D12 1.02901 0.00000 0.00000 0.00081 0.00081 1.02982 D13 1.11789 0.00000 0.00000 0.00043 0.00043 1.11832 D14 -3.05295 0.00000 0.00000 0.00042 0.00042 -3.05252 D15 -0.99446 0.00000 0.00000 0.00046 0.00046 -0.99400 D16 -1.11779 0.00000 0.00000 0.00055 0.00055 -1.11724 D17 0.99456 0.00000 0.00000 0.00055 0.00055 0.99510 D18 3.05305 0.00000 0.00000 0.00058 0.00058 3.05363 D19 -1.02873 0.00000 0.00000 -0.00057 -0.00057 -1.02930 D20 1.02987 0.00000 0.00000 -0.00066 -0.00066 1.02921 D21 -3.14105 0.00000 0.00000 -0.00060 -0.00060 3.14154 D22 0.99495 0.00000 0.00000 -0.00047 -0.00047 0.99448 D23 3.05354 0.00000 0.00000 -0.00056 -0.00056 3.05299 D24 -1.11738 0.00000 0.00000 -0.00050 -0.00050 -1.11787 D25 -3.05260 0.00000 0.00000 -0.00053 -0.00053 -3.05312 D26 -0.99400 0.00000 0.00000 -0.00061 -0.00061 -0.99461 D27 1.11826 0.00000 0.00000 -0.00055 -0.00055 1.11771 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-3.153330D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1639 -DE/DX = 0.0 ! ! R2 R(1,15) 1.7383 -DE/DX = 0.0 ! ! R3 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5038 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0938 -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) 1.0938 -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) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 106.3216 -DE/DX = 0.0 ! ! A2 A(1,2,7) 106.323 -DE/DX = 0.0 ! ! A3 A(1,2,11) 106.322 -DE/DX = 0.0 ! ! A4 A(3,2,7) 112.4298 -DE/DX = 0.0 ! ! A5 A(3,2,11) 112.4265 -DE/DX = 0.0 ! ! A6 A(7,2,11) 112.4285 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.1011 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.0973 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.0953 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.6931 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.6929 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.0822 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.1034 -DE/DX = 0.0 ! ! A14 A(2,7,9) 108.0958 -DE/DX = 0.0 ! ! A15 A(2,7,10) 108.096 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6926 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.6915 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.0826 -DE/DX = 0.0 ! ! A19 A(2,11,12) 108.0967 -DE/DX = 0.0 ! ! A20 A(2,11,13) 108.0968 -DE/DX = 0.0 ! ! A21 A(2,11,14) 110.102 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.0813 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.6931 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.6919 -DE/DX = 0.0 ! ! A25 L(2,1,15,6,-1) 180.0004 -DE/DX = 0.0 ! ! A26 L(2,1,15,6,-2) 180.0053 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 179.9682 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -59.0033 -DE/DX = 0.0 ! ! D3 D(1,2,3,6) 58.9413 -DE/DX = 0.0 ! ! D4 D(7,2,3,4) -64.0748 -DE/DX = 0.0 ! ! D5 D(7,2,3,5) 56.9536 -DE/DX = 0.0 ! ! D6 D(7,2,3,6) 174.8983 -DE/DX = 0.0 ! ! D7 D(11,2,3,4) 64.0141 -DE/DX = 0.0 ! ! D8 D(11,2,3,5) -174.9574 -DE/DX = 0.0 ! ! D9 D(11,2,3,6) -57.0128 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) -179.9689 -DE/DX = 0.0 ! ! D11 D(1,2,7,9) -58.9406 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) 59.0041 -DE/DX = 0.0 ! ! D13 D(3,2,7,8) 64.075 -DE/DX = 0.0 ! ! D14 D(3,2,7,9) -174.8968 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -56.9521 -DE/DX = 0.0 ! ! D16 D(11,2,7,8) -64.0129 -DE/DX = 0.0 ! ! D17 D(11,2,7,9) 57.0153 -DE/DX = 0.0 ! ! D18 D(11,2,7,10) 174.96 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -58.9746 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 58.9695 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) 179.9967 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 56.9793 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 174.9233 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) -64.0495 -DE/DX = 0.0 ! ! D25 D(7,2,11,12) -174.9311 -DE/DX = 0.0 ! ! D26 D(7,2,11,13) -56.987 -DE/DX = 0.0 ! ! D27 D(7,2,11,14) 64.0402 -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 0.379113D+01 0.963609D+01 0.321425D+02 x -0.967527D+00 -0.245921D+01 -0.820304D+01 y 0.363876D+01 0.924882D+01 0.308507D+02 z 0.442664D+00 0.112514D+01 0.375306D+01 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 0.462348D+02 0.685130D+01 0.762309D+01 aniso 0.183365D+02 0.271719D+01 0.302328D+01 xx 0.413178D+02 0.612266D+01 0.681238D+01 yx -0.449274D+01 -0.665756D+00 -0.740753D+00 yy 0.570149D+02 0.844873D+01 0.940048D+01 zx -0.545111D+00 -0.807772D-01 -0.898767D-01 zy 0.205267D+01 0.304175D+00 0.338440D+00 zz 0.403719D+02 0.598249D+01 0.665642D+01 ---------------------------------------------------------------------- Dipole orientation: 1 1.00158823 0.18805391 -0.68700299 7 1.00198972 0.18789381 1.51226275 6 2.93489653 -1.73638605 2.30972236 1 3.03145011 -1.83384820 4.37210388 1 2.38710390 -3.56040101 1.51895335 1 4.75685485 -1.17950217 1.52055005 6 -1.63045322 -0.52431492 2.31110968 1 -1.76178737 -0.56057894 4.37356427 1 -2.93675494 0.86263723 1.52221103 1 -2.05969341 -2.38009224 1.52099362 6 1.70193195 2.82338896 2.31149989 1 3.55541491 3.26167299 1.52098468 1 0.30849765 4.12332445 1.52351587 1 1.73820819 2.95436184 4.37399252 17 1.00200020 0.18761407 -3.97192020 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.379113D+01 0.963609D+01 0.321425D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.379113D+01 0.963609D+01 0.321425D+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 0.462348D+02 0.685130D+01 0.762309D+01 aniso 0.183365D+02 0.271719D+01 0.302328D+01 xx 0.401232D+02 0.594565D+01 0.661542D+01 yx -0.607151D-03 -0.899705D-04 -0.100106D-03 yy 0.401221D+02 0.594548D+01 0.661524D+01 zx -0.180736D-02 -0.267823D-03 -0.297993D-03 zy 0.226536D-02 0.335692D-03 0.373508D-03 zz 0.584592D+02 0.866276D+01 0.963862D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-13-S|Freq|RB3LYP|3-21G|C3H10Cl1N1|RUTHOM|13-May-2026|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||M e3NH-Cl opt||0,1|H,0.6137136709,-0.2152577838,-0.0026983847|N,0.316883 6632,0.9018021115,0.1333261839|C,0.9490316554,1.3529059694,1.420999713 5|H,0.7073080781,2.4025863242,1.6109724394|H,0.5711387259,0.7186882853 ,2.2245944934|H,2.028156007,1.2151480762,1.3354474069|C,-1.1854523311, 0.936009977,0.1889110616|H,-1.5336423574,1.9649465795,0.3170288847|H,- 1.56887745,0.5122005346,-0.7406964079|H,-1.5080436521,0.3129415042,1.0 246891364|C,0.8636398334,1.6331650487,-1.0613560775|H,1.9448888668,1.4 873957857,-1.0824959442|H,0.4265717195,1.1916445291,-1.9584777177|H,0. 6183785967,2.6970701164,-0.9955412928|Cl,1.0574969536,-1.883691618,-0. 2053890051||Version=EM64W-G16RevC.01|State=1-A|HF=-632.162082|RMSD=1.9 84e-009|RMSF=1.896e-005|ZeroPoint=0.1341339|Thermal=0.1419288|ETot=-63 2.0201532|HTot=-632.019209|GTot=-632.0608862|Dipole=-0.967527,3.638764 5,0.442664|DipoleDeriv=0.2429135,-0.4206879,-0.0511307,-0.4208043,1.71 37118,0.1924974,-0.0511406,0.1924796,0.1544587,-0.4243602,0.2779222,0. 0337229,0.2780581,-1.3963264,-0.1271789,0.0338654,-0.1272087,-0.365983 2,0.0799279,0.0451909,0.111264,-0.0043764,0.1994916,0.0888045,0.083653 6,0.1701057,0.2592936,0.0683742,0.0602718,-0.0111015,0.0337313,-0.0991 781,-0.0535015,-0.0259222,-0.0100029,0.0476267,0.0832098,-0.056124,0.0 575004,-0.0477377,0.0625051,0.060676,0.0177352,0.0319109,0.0118307,-0. 0414769,0.0001031,-0.0077924,0.0083793,0.1151725,-0.0217432,0.0412544, -0.0203145,0.083712,0.3594749,-0.1298657,-0.0259923,-0.0313663,0.14928 02,0.0148831,-0.0149794,0.0182507,0.0299893,0.0227725,0.0172931,0.0044 377,0.0699399,-0.0987696,-0.0243586,0.0104025,-0.0225505,0.0927882,0.0 638605,0.000255,-0.013375,-0.0108671,0.1073677,-0.045864,-0.0614761,-0 .0522109,-0.0139044,0.0686022,0.0021791,0.0088071,-0.0198028,0.0799032 ,0.0689035,0.0531784,0.0741105,0.0089534,0.0677297,0.0558206,-0.088763 5,0.0069467,0.2591896,-0.0904073,-0.0722264,-0.1750908,0.211848,-0.043 0364,-0.001007,0.0168523,0.0180866,0.1046043,0.0253497,-0.0291231,0.02 4891,0.0958911,0.0768326,-0.042889,-0.0739249,-0.0455607,0.0793838,-0. 0425377,-0.0334917,-0.0136156,0.001056,0.0715902,0.0556536,0.0229631,0 .0295362,-0.1051375,0.0166436,0.0317617,-0.0286139,0.0502964,-0.696414 3,0.1358841,0.0165329,0.1358371,-1.1711982,-0.0621666,0.0165081,-0.062 1404,-0.6678565|Polar=41.3177705,-4.4927441,57.014866,-0.5451113,2.052 6746,40.3718652|Quadrupole=3.2922453,-7.2159458,3.9237004,3.0060423,0. 3660178,-1.3767666|PG=C01 [X(C3H10Cl1N1)]|NImag=0||0.07961313,-0.00684 527,0.10355650,-0.00083432,0.00317486,0.07818749,-0.05534770,0.0103580 5,0.00126459,0.50632464,0.01035174,-0.09157011,-0.00476591,0.01657348, 0.44847053,0.00127233,-0.00476368,-0.05318291,0.00195665,-0.00759392,0 .50952761,0.00516317,-0.00642544,0.00274460,-0.10200964,-0.00538039,-0 .02230514,0.58801781,-0.01268824,-0.00876586,-0.02641509,-0.01759712,- 0.09308153,-0.03049475,-0.01868222,0.59596946,-0.00075173,-0.01614831, -0.00893066,-0.02911154,-0.01044651,-0.14362999,-0.07088574,-0.0467266 3,0.48251325,-0.00148006,0.00118134,-0.00177436,0.00078381,-0.01955063 ,-0.00755476,-0.06755841,0.06189349,0.01141211,0.06770567,-0.00130703, 0.00362335,-0.00012570,0.00057147,-0.01082640,-0.00437046,0.05867963,- 0.29445222,-0.03841770,-0.06336139,0.32012773,-0.00316040,0.00395715,- 0.00297272,0.00368688,-0.03736498,-0.01601387,0.00961736,-0.03313787,- 0.05618500,-0.00687200,0.04678731,0.06513325,0.00045446,-0.00049352,0. 00065411,0.00285203,0.00962852,-0.01591812,-0.08662865,-0.05870859,0.0 7497262,0.00235560,0.00572653,-0.00694724,0.09095026,0.00014283,0.0012 3724,-0.00021373,0.00432604,0.00661146,-0.01268067,-0.05807103,-0.1477 7916,0.12078455,-0.01252885,-0.01695124,0.02423390,0.06453236,0.153702 80,0.00012688,0.00212022,-0.00024192,0.00999806,0.01554713,-0.03036954 ,0.06785170,0.11254401,-0.19022995,-0.00260564,-0.00412039,0.00667612, -0.07346658,-0.12529551,0.21678177,-0.00084046,0.00109580,0.00011509,- 0.01591019,-0.00079099,-0.00072086,-0.31531302,0.03451683,0.02368864,- 0.00471502,-0.00014179,0.00134448,-0.01018969,0.00237237,0.00096817,0. 34448376,-0.00128270,0.00144141,0.00020338,-0.01403905,-0.00101923,-0. 00018594,0.03895297,-0.05640284,-0.00345809,0.03344133,-0.00246772,-0. 00246118,-0.02072020,0.00271253,0.00129195,-0.03666478,0.05530425,-0.0 0033637,0.00071820,0.00084524,-0.03697830,0.00200180,-0.00398101,0.033 63215,-0.00355828,-0.05295656,0.00555971,0.00077636,-0.00073520,0.0254 2243,-0.00446684,-0.00062827,-0.02369773,0.00612641,0.06165787,-0.0178 8520,0.01516589,0.00236297,-0.16350339,-0.00909148,0.00150589,-0.02267 557,0.00215155,-0.00409295,0.00254362,0.00060372,0.00227483,0.00122054 ,0.00019975,0.00145187,0.00097411,-0.00038259,-0.00081401,0.43194089,0 .02760642,0.00421518,-0.00062208,0.01515381,-0.08508822,0.00007478,-0. 01494646,-0.00014548,-0.00270730,-0.00170171,0.00021748,-0.00001218,0. 00113384,0.00011618,0.00132456,-0.00090777,-0.00063104,-0.00194111,0.0 0250166,0.61018839,0.00377415,-0.00019389,0.00115119,0.00422742,0.0008 9842,-0.09027690,-0.03530918,0.00106064,-0.00088460,0.00020419,0.00049 735,0.00084925,-0.00127368,-0.00017658,0.00046802,-0.00262588,-0.00210 658,-0.00547494,0.00693607,-0.00174378,0.62443924,-0.00312274,-0.00624 148,-0.00059416,-0.02608189,0.03911399,0.00526416,0.00208160,0.0017722 6,0.00213101,0.00015617,-0.00093629,-0.00047711,-0.00020339,-0.0000537 0,-0.00023094,0.00011621,-0.00035538,0.00005615,-0.07120142,0.06830503 ,0.00832007,0.08694895,-0.00129757,0.00223878,0.00029579,-0.00083854,0 .00138596,0.00032412,-0.00018218,0.00076052,0.00047190,0.00071603,0.00 017615,0.00054869,0.00002787,-0.00020947,-0.00008008,0.00006703,0.0002 0606,0.00016554,0.07468512,-0.28994776,-0.02926518,-0.08315150,0.31168 057,-0.00003911,0.00046814,0.00005786,0.00076257,-0.00105206,-0.001415 23,-0.00006008,0.00158961,0.00076849,0.00010809,-0.00029107,0.00029534 ,-0.00001139,0.00024297,-0.00004293,0.00008328,-0.00014452,-0.00014475 ,0.00904429,-0.02904577,-0.05701518,-0.01064759,0.03236450,0.05433094, 0.00065904,-0.00159470,-0.00103647,-0.02230019,-0.01368440,-0.03361412 ,-0.00619332,0.00095068,0.00263738,-0.00003981,-0.00023663,0.00010162, 0.00013653,0.00025560,0.00016261,-0.00058264,-0.00075845,-0.00185239,- 0.07833415,-0.03262993,-0.07118434,0.00489792,0.00343120,0.01048401,0. 09566036,0.00013622,0.00113775,0.00062560,0.00094405,-0.00036207,0.002 75586,0.00052478,0.00018256,0.00025245,0.00024579,0.00027034,0.0002240 1,-0.00001286,0.00005950,-0.00031641,0.00019401,0.00041925,0.00004465, -0.03663194,-0.09338185,-0.09238586,-0.01180145,-0.01098723,-0.0278809 9,0.03951479,0.09462234,-0.00037478,-0.00100736,-0.00034123,0.00218492 ,0.00293597,0.00177492,0.00079168,0.00025456,0.00087953,0.00010837,0.0 0001840,-0.00005227,0.00014638,-0.00019402,0.00029648,0.00003794,-0.00 013629,0.00042552,-0.08127803,-0.09153230,-0.25295009,0.00006347,0.000 67790,-0.00183161,0.08601496,0.09965764,0.27112857,0.00073528,-0.00169 620,0.00059849,-0.02014494,-0.02116422,0.03115243,0.00111941,-0.001089 25,0.00194035,-0.00014873,0.00002699,-0.00028904,-0.00018274,0.0001453 4,-0.00090274,0.00027229,0.00036186,0.00005275,-0.06923715,-0.03907024 ,0.05197091,0.00410179,0.00555435,-0.00967507,0.00466186,0.00792025,-0 .00899908,0.08529921,0.00002348,0.00096737,-0.00032165,0.00104097,0.00 082692,-0.00278227,0.00020906,-0.00030954,0.00046276,-0.00016732,-0.00 023175,0.00011569,-0.00031031,0.00043303,-0.00037786,0.00011801,0.0001 0028,-0.00030704,-0.04514873,-0.14198429,0.12172482,-0.00963983,-0.016 47820,0.02518358,0.00492904,0.00824592,-0.01140375,0.04839881,0.147504 14,0.00032413,0.00143099,-0.00025606,-0.00047593,-0.00168851,-0.001587 29,-0.00090543,-0.00040492,0.00099958,0.00002440,-0.00003612,-0.000074 51,-0.00006151,0.00004573,0.00040613,0.00002850,-0.00014181,0.00011976 ,0.06091636,0.12051415,-0.21343193,-0.00269087,-0.00442237,0.00446197, 0.00865672,0.01764332,-0.02100754,-0.06495134,-0.13224865,0.22863874,0 .00483694,-0.00451248,-0.00459736,-0.09888037,-0.00884487,0.01800268,0 .00641244,0.00725850,-0.01074651,-0.00013618,0.00002792,0.00004184,-0. 00141260,-0.00108315,-0.00372642,0.00021371,0.00047593,-0.00205716,-0. 02000183,-0.02235456,0.03244085,0.00194999,-0.00020847,-0.00008588,0.0 0103778,-0.00004384,0.00091510,-0.00638143,0.00060916,-0.00016787,0.59 687396,-0.01068901,-0.01811697,0.02508724,-0.02088572,-0.10477284,0.04 110950,0.00399711,0.00467293,-0.01049048,0.00018672,0.00097244,-0.0024 8618,-0.00118873,-0.00068928,-0.00325271,0.00048420,0.00011037,0.00031 775,0.00097036,-0.00069713,-0.00081944,0.00209970,0.00122102,-0.001631 14,-0.00060801,-0.00024041,0.00017285,0.00143548,0.00034429,-0.0004840 0,-0.02922110,0.56947898,-0.00251378,0.01438320,0.00077901,0.02206787, 0.02023209,-0.13520398,0.00913584,0.01913261,-0.03481242,0.00091922,0. 00053054,0.00276364,-0.00226352,-0.00205358,-0.00303066,0.00118594,0.0 0028245,0.00148749,0.00577399,0.00434363,-0.00300433,-0.00178958,-0.00 036937,0.00044049,-0.00214677,-0.00076432,0.00100722,-0.00187172,-0.00 043959,0.00090512,0.05841456,0.06935920,0.50020945,-0.00081721,0.00103 658,0.00023471,-0.01340398,-0.00110566,0.00114895,0.00028607,0.0006917 9,-0.00097373,-0.00009496,-0.00001460,0.00013450,0.00035454,-0.0001236 1,-0.00007190,0.00071394,-0.00001127,0.00048292,0.00116940,-0.00125472 ,0.00196006,0.00010325,0.00007701,-0.00008421,0.00027020,0.00014215,-0 .00000574,-0.00045946,0.00018737,0.00006695,-0.31734844,0.03718448,0.0 0275573,0.34573371,-0.00133426,0.00161703,0.00006027,-0.02193048,-0.00 093628,0.00242828,-0.00003192,0.00031347,-0.00056006,0.00029624,-0.000 09676,-0.00001313,-0.00014434,-0.00016308,-0.00017228,0.00009469,0.000 41115,0.00004162,-0.00033174,-0.00176508,0.00300639,-0.00031870,0.0001 9116,0.00024331,0.00037338,0.00000768,0.00009025,-0.00114825,0.0003919 8,0.00020883,0.04371395,-0.05716403,-0.00073713,-0.03938519,0.05771602 ,0.00014513,-0.00061871,0.00065910,0.03355523,-0.00095585,-0.00656678, 0.00218233,-0.00061430,0.00120863,-0.00011757,-0.00004830,-0.00026197, -0.00019486,0.00009553,0.00030163,-0.00054649,0.00016705,-0.00044916,0 .00031050,0.00288654,-0.00453465,-0.00014914,-0.00009490,-0.00011706,0 .00002302,0.00027170,0.00021495,0.00169792,-0.00005077,0.00032904,-0.0 0594411,-0.00025755,-0.05014304,-0.00466653,-0.00412578,0.05796860,0.0 0039493,-0.00046004,-0.00081780,0.00320066,0.00529393,0.01530002,-0.00 102915,-0.00141701,0.00187630,-0.00013143,-0.00006870,-0.00010623,0.00 076215,0.00016866,0.00058805,0.00037010,-0.00017463,0.00015384,0.00121 387,0.00073177,0.00142244,-0.00018671,0.00002857,0.00002391,-0.0001155 1,-0.00029237,0.00002042,0.00011873,0.00003784,-0.00012725,-0.09792332 ,-0.04660547,-0.09508820,-0.01208323,-0.01462415,-0.02859414,0.1027463 5,0.00020319,0.00157024,0.00061076,0.00783863,0.00548387,0.02049393,-0 .00171927,-0.00198307,0.00243374,-0.00013928,0.00020689,0.00036981,0.0 0036758,0.00063807,0.00104761,-0.00014572,-0.00015982,-0.00018955,0.00 053559,0.00039768,0.00013275,-0.00012126,-0.00016696,-0.00026445,-0.00 006964,0.00035275,-0.00006349,0.00029401,-0.00003764,0.00009629,-0.048 13411,-0.09971897,-0.09745687,0.00276957,0.00177223,0.00465175,0.05312 274,0.10299504,-0.00014887,-0.00167203,-0.00052236,-0.01092359,-0.0078 0614,-0.02958927,0.00331398,0.00363167,-0.00211884,0.00011718,-0.00010 061,0.00010218,-0.00065948,-0.00066024,-0.00113851,0.00003640,0.000080 04,0.00028154,-0.00142773,-0.00140635,0.00019583,0.00022101,0.00005055 ,-0.00010305,0.00094443,0.00038656,0.00044042,-0.00008469,0.00023660,0 .00041139,-0.08809522,-0.08927200,-0.22704322,0.00043281,0.00027234,0. 00221215,0.09662053,0.09629996,0.25571961,-0.00115629,0.00055860,0.001 81930,0.00084574,-0.01807088,0.00247667,-0.00018274,0.00051647,-0.0006 2520,0.00022760,0.00018011,-0.00016538,-0.00013352,-0.00013491,-0.0001 3393,-0.00009260,0.00026177,0.00016817,0.00235942,-0.00159750,-0.00069 048,0.00017732,0.00068171,0.00005618,-0.00012951,-0.00016382,-0.000059 17,-0.00005441,0.00025119,-0.00005327,-0.06788028,0.06282519,0.0038398 2,-0.00488816,0.03388388,0.00235368,0.00295685,-0.01460107,-0.00038303 ,0.06749532,-0.00189810,0.00412355,0.00189125,0.00176863,-0.02026500,0 .00333194,-0.00003773,0.00063865,-0.00101474,0.00020450,0.00037047,0.0 0100334,-0.00008428,0.00025834,0.00014114,0.00002155,-0.00011512,0.000 08302,0.00106716,0.00034949,-0.00068808,-0.00100151,0.00023192,0.00034 578,-0.00003587,-0.00020661,0.00000838,-0.00020600,0.00030706,0.000077 95,0.05965917,-0.29725641,-0.02105977,0.00006360,-0.00251279,-0.001231 29,0.00411520,-0.01146250,-0.00030026,-0.06405996,0.32683286,0.0026519 8,-0.00235901,-0.00378903,-0.00424531,0.03769829,-0.00657711,0.0001714 6,0.00197061,0.00313445,0.00019406,-0.00091963,0.00000235,0.00010297,- 0.00032339,0.00005201,-0.00014367,0.00002567,-0.00024848,-0.00219382,- 0.00000893,0.00090168,0.00026678,-0.00060572,0.00021134,0.00029149,-0. 00013252,-0.00011564,-0.00015246,-0.00016022,-0.00007493,0.00492151,-0 .02654584,-0.05299948,-0.00105522,-0.00031882,-0.00052042,0.00811687,- 0.02738371,0.00058714,-0.00820121,0.01766572,0.05853494,-0.01120730,-0 .00112715,-0.00013940,0.00357542,0.01672186,0.00203319,-0.00149000,0.0 0043086,-0.00147100,0.00053212,0.00025006,0.00081589,-0.00033553,-0.00 014770,-0.00000918,0.00049952,0.00089517,0.00020784,0.00141685,-0.0009 6966,-0.00017259,0.00026295,0.00040938,0.00004099,0.00037142,-0.000675 75,0.00043358,0.00030031,-0.00053874,-0.00058360,-0.00136038,0.0000148 1,0.00158060,0.00046432,0.00088690,-0.00005498,-0.00029430,-0.00020093 ,0.00003625,0.00045525,0.00042364,-0.00072544,0.00680936,-0.00112171,- 0.00727545,0.00051502,0.01671578,-0.05485705,-0.00764672,0.00311308,0. 00038211,0.00556442,-0.00071625,-0.00093877,-0.00176438,0.00024614,0.0 0002309,-0.00040139,-0.00031345,0.00009049,0.00018748,-0.00629432,-0.0 0184355,0.00005902,0.00233010,-0.00030251,-0.00012788,0.00016295,-0.00 011990,0.00052126,0.00023709,-0.00007957,-0.00059089,0.00265795,0.0018 5601,-0.00538310,-0.00025750,0.00021732,-0.00007512,0.00014367,0.00011 218,0.00025991,-0.00053077,-0.00129391,0.00139749,-0.01637276,0.064029 52,-0.00013525,0.00051022,-0.01144301,0.00203048,-0.00763982,0.0070913 6,0.00002448,0.00116814,0.00024410,0.00027699,-0.00017996,0.00047342,- 0.00050213,0.00066188,0.00069965,0.00024619,0.00045746,-0.00019904,-0. 00077022,-0.00012387,-0.00043261,0.00025673,-0.00006139,0.00010339,0.0 0051786,-0.00038170,0.00013078,-0.00048671,0.00036836,0.00016055,0.000 68398,-0.00080721,-0.00135529,-0.00035931,-0.00042408,-0.00030100,0.00 061123,-0.00077853,0.00056500,-0.00040215,-0.00025439,0.00090119,-0.00 199217,0.00748488,0.00336150||-0.00001695,0.00001357,0.00001994,0.0000 2626,0.00001776,-0.00000588,-0.00002297,-0.00002300,-0.00005761,-0.000 00276,0.00001019,0.00000795,0.00000536,-0.00000466,0.00001652,0.000012 57,0.00000271,0.00000812,0.00005269,-0.00000483,-0.00000428,-0.0000112 3,0.00001169,0.00000257,-0.00001525,-0.00000439,-0.00000412,-0.0000130 7,-0.00000928,0.00000501,-0.00002213,-0.00004744,0.00004290,0.00001117 ,0.00000513,-0.00000896,-0.00000359,0.00000599,-0.00001444,-0.00000126 ,0.00001865,-0.00000676,0.00000116,0.00000788,-0.00000095|||@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 29.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 15:37:33 2026.