Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386035/Gau-54657.inp" -scrdir="/scratch/webmo-1704971/386035/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 54658. 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: ES64L-G16RevC.01 3-Jul-2019 18-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ----- C3H9N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 6 B9 1 A8 2 D7 0 H 6 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.52902 B2 1.09267 B3 1.09399 B4 1.09056 B5 1.52963 B6 1.46943 B7 1.01437 B8 1.01576 B9 1.10019 B10 1.09465 B11 1.0951 B12 1.09702 A1 111.1652 A2 110.8703 A3 110.93106 A4 113.88383 A5 111.32004 A6 110.90915 A7 110.45907 A8 108.9461 A9 109.18957 A10 109.91579 A11 109.736 D1 119.72695 D2 -120.66311 D3 178.13975 D4 -180. D5 172.88177 D6 -68.9284 D7 54.67634 D8 -61.55309 D9 -60.17262 D10 55.98197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.529 estimate D2E/DX2 ! ! R2 R(1,6) 1.5296 estimate D2E/DX2 ! ! R3 R(1,12) 1.0951 estimate D2E/DX2 ! ! R4 R(1,13) 1.097 estimate D2E/DX2 ! ! R5 R(2,3) 1.0927 estimate D2E/DX2 ! ! R6 R(2,4) 1.094 estimate D2E/DX2 ! ! R7 R(2,5) 1.0906 estimate D2E/DX2 ! ! R8 R(6,7) 1.4694 estimate D2E/DX2 ! ! R9 R(6,10) 1.1002 estimate D2E/DX2 ! ! R10 R(6,11) 1.0946 estimate D2E/DX2 ! ! R11 R(7,8) 1.0144 estimate D2E/DX2 ! ! R12 R(7,9) 1.0158 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.8838 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.9158 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.736 estimate D2E/DX2 ! ! A4 A(6,1,12) 108.2801 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.7454 estimate D2E/DX2 ! ! A6 A(12,1,13) 105.9655 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1652 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.8703 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.9311 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.6649 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.3739 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.6944 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.32 estimate D2E/DX2 ! ! A14 A(1,6,10) 108.9461 estimate D2E/DX2 ! ! A15 A(1,6,11) 109.1896 estimate D2E/DX2 ! ! A16 A(7,6,10) 113.0416 estimate D2E/DX2 ! ! A17 A(7,6,11) 107.4326 estimate D2E/DX2 ! ! A18 A(10,6,11) 106.7428 estimate D2E/DX2 ! ! A19 A(6,7,8) 110.9091 estimate D2E/DX2 ! ! A20 A(6,7,9) 110.4591 estimate D2E/DX2 ! ! A21 A(8,7,9) 106.7804 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 178.1397 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -62.1333 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 57.4766 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -60.1726 estimate D2E/DX2 ! ! D5 D(12,1,2,4) 59.5543 estimate D2E/DX2 ! ! D6 D(12,1,2,5) 179.1643 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 55.982 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 175.7089 estimate D2E/DX2 ! ! D9 D(13,1,2,5) -64.6811 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 54.6763 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -61.5531 estimate D2E/DX2 ! ! D13 D(12,1,6,7) 57.4108 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -67.9128 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 175.8578 estimate D2E/DX2 ! ! D16 D(13,1,6,7) -57.298 estimate D2E/DX2 ! ! D17 D(13,1,6,10) 177.3783 estimate D2E/DX2 ! ! D18 D(13,1,6,11) 61.1489 estimate D2E/DX2 ! ! D19 D(1,6,7,8) 172.8818 estimate D2E/DX2 ! ! D20 D(1,6,7,9) -68.9284 estimate D2E/DX2 ! ! D21 D(10,6,7,8) -64.1108 estimate D2E/DX2 ! ! D22 D(10,6,7,9) 54.079 estimate D2E/DX2 ! ! D23 D(11,6,7,8) 53.3846 estimate D2E/DX2 ! ! D24 D(11,6,7,9) 171.5745 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= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.529024 3 1 0 1.018962 0.000000 1.923541 4 1 0 -0.506882 0.887688 1.918762 5 1 0 -0.519474 -0.876178 1.918621 6 6 0 -1.397908 -0.045403 -0.619322 7 7 0 -1.332212 -0.043269 -2.087286 8 1 0 -2.251045 -0.190593 -2.490998 9 1 0 -1.003525 0.855925 -2.426672 10 1 0 -1.995390 0.784652 -0.213810 11 1 0 -1.896505 -0.971077 -0.314714 12 1 0 0.512114 0.893212 -0.373033 13 1 0 0.577679 -0.855862 -0.370448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529024 0.000000 3 H 2.176762 1.092670 0.000000 4 H 2.174067 1.093990 1.765279 0.000000 5 H 2.172245 1.090563 1.770451 1.763911 0.000000 6 C 1.529630 2.563513 3.508486 2.847184 2.811226 7 N 2.476575 3.854135 4.649368 4.194791 4.171519 8 H 3.362826 4.611301 5.497038 4.863206 4.786763 9 H 2.761957 4.169796 4.873132 4.373838 4.702771 10 H 2.154756 2.763101 3.777600 2.602717 3.079602 11 H 2.153779 2.817639 3.801673 3.220943 2.625453 12 H 1.095100 2.162848 2.515746 2.508128 3.073532 13 H 1.097016 2.161991 2.487894 3.075178 2.538502 6 7 8 9 10 6 C 0.000000 7 N 1.469435 0.000000 8 H 2.062060 1.014367 0.000000 9 H 2.057776 1.015760 1.629615 0.000000 10 H 1.100189 2.152944 2.490391 2.426032 0.000000 11 H 1.094650 2.078765 2.339031 2.931845 1.761404 12 H 2.142392 2.686485 3.646293 2.552642 2.514899 13 H 2.149820 2.693608 3.597359 3.107809 3.055569 11 12 13 11 H 0.000000 12 H 3.046378 0.000000 13 H 2.477491 1.750305 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.551731 -0.509231 -0.068912 2 6 0 -1.936485 0.131552 0.029919 3 1 0 -2.725825 -0.616889 -0.073548 4 1 0 -2.070158 0.623362 0.997942 5 1 0 -2.073375 0.885118 -0.746436 6 6 0 0.601654 0.491276 0.023044 7 7 0 1.903264 -0.183135 -0.078043 8 1 0 2.657750 0.492584 -0.133673 9 1 0 2.075688 -0.747836 0.748487 10 1 0 0.491826 1.079130 0.946505 11 1 0 0.532639 1.197532 -0.810441 12 1 0 -0.426638 -1.251675 0.726306 13 1 0 -0.465389 -1.060966 -1.013146 --------------------------------------------------------------------- Rotational constants (GHZ): 25.5104578 3.6725862 3.4474147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8779894858 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.92D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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. 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) = -174.549182122 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0049 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.29274 -10.18997 -10.16230 -10.15805 -0.88195 Alpha occ. eigenvalues -- -0.76913 -0.66355 -0.58621 -0.49197 -0.46348 Alpha occ. eigenvalues -- -0.44635 -0.41201 -0.38281 -0.35795 -0.34021 Alpha occ. eigenvalues -- -0.33174 -0.24347 Alpha virt. eigenvalues -- 0.00198 0.01492 0.02766 0.03744 0.05571 Alpha virt. eigenvalues -- 0.06802 0.07434 0.07710 0.08577 0.10348 Alpha virt. eigenvalues -- 0.11034 0.13010 0.14250 0.15993 0.16648 Alpha virt. eigenvalues -- 0.17008 0.17881 0.18315 0.20158 0.21845 Alpha virt. eigenvalues -- 0.22434 0.23349 0.24099 0.26077 0.27158 Alpha virt. eigenvalues -- 0.27531 0.27964 0.31588 0.39687 0.41648 Alpha virt. eigenvalues -- 0.42520 0.43248 0.46172 0.50195 0.51491 Alpha virt. eigenvalues -- 0.54258 0.56180 0.57757 0.59288 0.59897 Alpha virt. eigenvalues -- 0.61177 0.62446 0.64566 0.67665 0.70123 Alpha virt. eigenvalues -- 0.70548 0.72386 0.72597 0.75027 0.76948 Alpha virt. eigenvalues -- 0.80860 0.82171 0.88436 0.89859 0.91907 Alpha virt. eigenvalues -- 0.95709 0.97386 1.01082 1.05466 1.11391 Alpha virt. eigenvalues -- 1.14023 1.18503 1.19152 1.22613 1.26131 Alpha virt. eigenvalues -- 1.27510 1.28872 1.33494 1.37686 1.44176 Alpha virt. eigenvalues -- 1.45736 1.47346 1.51229 1.65813 1.68901 Alpha virt. eigenvalues -- 1.71084 1.72801 1.74495 1.79470 1.87312 Alpha virt. eigenvalues -- 1.87647 1.96125 1.97746 2.03405 2.05155 Alpha virt. eigenvalues -- 2.15042 2.17067 2.20948 2.23815 2.28068 Alpha virt. eigenvalues -- 2.32877 2.33898 2.34787 2.37462 2.39370 Alpha virt. eigenvalues -- 2.39632 2.46587 2.48081 2.58719 2.60936 Alpha virt. eigenvalues -- 2.64660 2.67355 2.68365 2.70732 2.75188 Alpha virt. eigenvalues -- 2.78070 2.79504 2.85391 2.91047 2.98693 Alpha virt. eigenvalues -- 3.21935 3.24019 3.28150 3.31550 3.37570 Alpha virt. eigenvalues -- 3.39684 3.41926 3.44025 3.49440 3.52032 Alpha virt. eigenvalues -- 3.54611 3.57419 3.58449 3.61336 3.61805 Alpha virt. eigenvalues -- 3.68584 3.77144 4.13009 4.21612 4.22354 Alpha virt. eigenvalues -- 4.24560 4.28058 4.38961 4.53604 4.81357 Alpha virt. eigenvalues -- 4.88411 4.99771 5.08580 5.10001 5.23575 Alpha virt. eigenvalues -- 5.29319 23.88442 23.96962 24.02451 35.62932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080358 0.185730 -0.042798 -0.041982 -0.052047 0.223527 2 C 0.185730 5.070782 0.407164 0.428525 0.427161 -0.021538 3 H -0.042798 0.407164 0.575416 -0.030014 -0.028644 0.015968 4 H -0.041982 0.428525 -0.030014 0.581971 -0.036775 -0.015593 5 H -0.052047 0.427161 -0.028644 -0.036775 0.580564 -0.005829 6 C 0.223527 -0.021538 0.015968 -0.015593 -0.005829 4.959714 7 N -0.025448 0.004048 -0.000604 -0.000691 -0.000684 0.256001 8 H 0.023134 -0.000160 0.000020 -0.000000 0.000018 -0.055799 9 H -0.032530 0.004660 -0.000012 0.000097 0.000028 -0.009508 10 H -0.076945 -0.001278 -0.000215 0.004581 -0.000525 0.469356 11 H -0.053655 -0.002799 -0.000273 -0.000264 0.004199 0.443456 12 H 0.409735 -0.034008 -0.005001 -0.008169 0.008530 -0.033760 13 H 0.438226 -0.040779 -0.005863 0.007876 -0.006803 -0.048057 7 8 9 10 11 12 1 C -0.025448 0.023134 -0.032530 -0.076945 -0.053655 0.409735 2 C 0.004048 -0.000160 0.004660 -0.001278 -0.002799 -0.034008 3 H -0.000604 0.000020 -0.000012 -0.000215 -0.000273 -0.005001 4 H -0.000691 -0.000000 0.000097 0.004581 -0.000264 -0.008169 5 H -0.000684 0.000018 0.000028 -0.000525 0.004199 0.008530 6 C 0.256001 -0.055799 -0.009508 0.469356 0.443456 -0.033760 7 N 6.623973 0.400361 0.382282 -0.107956 -0.047933 -0.011796 8 H 0.400361 0.475072 -0.047815 0.000691 -0.008440 -0.000007 9 H 0.382282 -0.047815 0.491962 -0.003628 0.009350 0.006423 10 H -0.107956 0.000691 -0.003628 0.679348 -0.050296 -0.008148 11 H -0.047933 -0.008440 0.009350 -0.050296 0.615375 0.009482 12 H -0.011796 -0.000007 0.006423 -0.008148 0.009482 0.627154 13 H 0.002382 -0.000023 0.000349 0.009683 -0.009013 -0.042411 13 1 C 0.438226 2 C -0.040779 3 H -0.005863 4 H 0.007876 5 H -0.006803 6 C -0.048057 7 N 0.002382 8 H -0.000023 9 H 0.000349 10 H 0.009683 11 H -0.009013 12 H -0.042411 13 H 0.585265 Mulliken charges: 1 1 C -0.035305 2 C -0.427507 3 H 0.114856 4 H 0.110439 5 H 0.110808 6 C -0.177936 7 N -0.473936 8 H 0.212949 9 H 0.198343 10 H 0.085333 11 H 0.090811 12 H 0.081977 13 H 0.109168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155840 2 C -0.091404 6 C -0.001792 7 N -0.062644 Electronic spatial extent (au): = 406.2797 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0215 Y= 0.7050 Z= 1.0446 Tot= 1.2604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0430 YY= -28.0318 ZZ= -27.9868 XY= 2.1103 XZ= 2.5531 YZ= -1.7465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6442 YY= -0.3446 ZZ= -0.2996 XY= 2.1103 XZ= 2.5531 YZ= -1.7465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.4583 YYY= 0.0332 ZZZ= 1.3787 XYY= 1.5879 XXY= 3.5989 XXZ= 4.8470 XZZ= 0.3643 YZZ= 0.2932 YYZ= 0.6832 XYZ= -3.4334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.8841 YYYY= -87.8172 ZZZZ= -55.8738 XXXY= 16.7341 XXXZ= 11.5208 YYYX= 2.1828 YYYZ= -3.3131 ZZZX= 3.3221 ZZZY= -2.0557 XXYY= -82.0380 XXZZ= -82.0045 YYZZ= -22.0315 XXYZ= -7.6255 YYXZ= 2.8061 ZZXY= -0.5262 N-N= 1.308779894858D+02 E-N=-6.667304808162D+02 KE= 1.737052782681D+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 6 0.001929475 -0.002765960 -0.003354703 2 6 -0.001512799 0.003734448 -0.002405173 3 1 -0.000729265 -0.000544101 -0.000006680 4 1 0.000025133 -0.000443037 0.000956268 5 1 -0.000033144 -0.001584220 0.001406296 6 6 0.000360285 -0.001218251 0.001445390 7 7 0.001194828 0.000139216 0.000920862 8 1 -0.000187014 0.000173080 0.000242366 9 1 0.000185483 -0.000291961 -0.000208053 10 1 -0.000546340 0.000266445 0.000597025 11 1 -0.000039554 0.000233503 0.000104452 12 1 0.001073584 0.000925728 0.000651080 13 1 -0.001720671 0.001375113 -0.000349132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734448 RMS 0.001296537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003152339 RMS 0.000892277 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00374 0.00382 0.00773 0.03412 0.04154 Eigenvalues --- 0.04234 0.04800 0.05506 0.05544 0.05566 Eigenvalues --- 0.08568 0.09178 0.12369 0.12733 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21912 Eigenvalues --- 0.21912 0.29458 0.29514 0.33661 0.34014 Eigenvalues --- 0.34230 0.34281 0.34356 0.34506 0.34748 Eigenvalues --- 0.35808 0.45021 0.45249 RFO step: Lambda=-2.72455338D-04 EMin= 3.73999298D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01456398 RMS(Int)= 0.00013781 Iteration 2 RMS(Cart)= 0.00014390 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88944 -0.00005 0.00000 -0.00017 -0.00017 2.88927 R2 2.89058 -0.00212 0.00000 -0.00719 -0.00719 2.88339 R3 2.06944 0.00104 0.00000 0.00302 0.00302 2.07246 R4 2.07306 -0.00186 0.00000 -0.00547 -0.00547 2.06759 R5 2.06485 -0.00068 0.00000 -0.00198 -0.00198 2.06287 R6 2.06734 -0.00003 0.00000 -0.00009 -0.00009 2.06725 R7 2.06086 0.00179 0.00000 0.00515 0.00515 2.06601 R8 2.77683 -0.00090 0.00000 -0.00251 -0.00251 2.77431 R9 2.07906 0.00072 0.00000 0.00213 0.00213 2.08118 R10 2.06859 -0.00015 0.00000 -0.00044 -0.00044 2.06815 R11 1.91688 0.00005 0.00000 0.00011 0.00011 1.91698 R12 1.91951 -0.00013 0.00000 -0.00029 -0.00029 1.91922 A1 1.98765 -0.00315 0.00000 -0.01601 -0.01601 1.97163 A2 1.91839 -0.00009 0.00000 -0.00518 -0.00516 1.91323 A3 1.91525 0.00196 0.00000 0.01249 0.01246 1.92771 A4 1.88984 0.00190 0.00000 0.01028 0.01022 1.90007 A5 1.89796 -0.00001 0.00000 -0.00397 -0.00393 1.89403 A6 1.84945 -0.00043 0.00000 0.00372 0.00372 1.85317 A7 1.94020 -0.00019 0.00000 -0.00290 -0.00290 1.93730 A8 1.93505 0.00147 0.00000 0.01194 0.01191 1.94696 A9 1.93611 0.00079 0.00000 0.00385 0.00382 1.93993 A10 1.87911 -0.00046 0.00000 -0.00089 -0.00089 1.87822 A11 1.89148 -0.00089 0.00000 -0.01079 -0.01079 1.88069 A12 1.87962 -0.00082 0.00000 -0.00180 -0.00186 1.87777 A13 1.94290 -0.00193 0.00000 -0.00893 -0.00893 1.93397 A14 1.90147 0.00043 0.00000 0.00108 0.00108 1.90255 A15 1.90572 0.00061 0.00000 0.00245 0.00246 1.90817 A16 1.97295 0.00088 0.00000 0.00524 0.00524 1.97819 A17 1.87505 0.00052 0.00000 0.00197 0.00197 1.87702 A18 1.86301 -0.00043 0.00000 -0.00149 -0.00149 1.86152 A19 1.93573 -0.00054 0.00000 -0.00323 -0.00323 1.93250 A20 1.92787 0.00054 0.00000 0.00353 0.00353 1.93141 A21 1.86367 0.00002 0.00000 0.00039 0.00039 1.86406 D1 3.10913 -0.00056 0.00000 0.01501 0.01496 3.12408 D2 -1.08443 -0.00029 0.00000 0.01991 0.01984 -1.06459 D3 1.00316 0.00016 0.00000 0.02802 0.02798 1.03114 D4 -1.05021 -0.00036 0.00000 0.01331 0.01334 -1.03687 D5 1.03942 -0.00009 0.00000 0.01821 0.01822 1.05764 D6 3.12701 0.00036 0.00000 0.02632 0.02636 -3.12982 D7 0.97707 0.00021 0.00000 0.02206 0.02208 0.99915 D8 3.06670 0.00048 0.00000 0.02696 0.02697 3.09367 D9 -1.12890 0.00093 0.00000 0.03507 0.03511 -1.09379 D10 -3.14159 -0.00029 0.00000 0.00552 0.00549 -3.13611 D11 0.95428 -0.00037 0.00000 0.00426 0.00422 0.95850 D12 -1.07430 -0.00044 0.00000 0.00408 0.00404 -1.07027 D13 1.00201 0.00056 0.00000 0.01541 0.01543 1.01744 D14 -1.18530 0.00047 0.00000 0.01415 0.01417 -1.17114 D15 3.06930 0.00041 0.00000 0.01397 0.01398 3.08328 D16 -1.00004 0.00007 0.00000 0.00770 0.00772 -0.99232 D17 3.09584 -0.00002 0.00000 0.00643 0.00645 3.10229 D18 1.06725 -0.00008 0.00000 0.00625 0.00627 1.07352 D19 3.01736 0.00019 0.00000 0.01701 0.01702 3.03438 D20 -1.20303 0.00022 0.00000 0.01770 0.01771 -1.18532 D21 -1.11894 -0.00007 0.00000 0.01552 0.01552 -1.10343 D22 0.94386 -0.00004 0.00000 0.01621 0.01620 0.96006 D23 0.93174 0.00024 0.00000 0.01798 0.01798 0.94972 D24 2.99454 0.00027 0.00000 0.01867 0.01867 3.01321 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.044380 0.001800 NO RMS Displacement 0.014567 0.001200 NO Predicted change in Energy=-1.376451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003236 0.000480 -0.008333 2 6 0 -0.007204 0.001470 1.520566 3 1 0 1.009137 0.015195 1.918693 4 1 0 -0.530367 0.876009 1.918305 5 1 0 -0.506703 -0.888696 1.912206 6 6 0 -1.396884 -0.043068 -0.613240 7 7 0 -1.331397 -0.049846 -2.079867 8 1 0 -2.254497 -0.180138 -2.479821 9 1 0 -0.983739 0.838962 -2.427165 10 1 0 -1.989370 0.791573 -0.206755 11 1 0 -1.897869 -0.964661 -0.301099 12 1 0 0.519663 0.896358 -0.373649 13 1 0 0.571809 -0.854543 -0.386176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528935 0.000000 3 H 2.173818 1.091624 0.000000 4 H 2.182479 1.093943 1.763823 0.000000 5 H 2.176958 1.093288 1.764889 1.764874 0.000000 6 C 1.525827 2.546827 3.493283 2.829183 2.808094 7 N 2.464758 3.836567 4.633662 4.181415 4.161784 8 H 3.352348 4.591994 5.480547 4.840618 4.779827 9 H 2.743705 4.152059 4.851457 4.369213 4.694945 10 H 2.153062 2.745338 3.756506 2.579088 3.084088 11 H 2.152071 2.797586 3.786592 3.191219 2.615307 12 H 1.096699 2.160200 2.504170 2.521116 3.076521 13 H 1.094123 2.168797 2.502024 3.085487 2.539077 6 7 8 9 10 6 C 0.000000 7 N 1.468104 0.000000 8 H 2.058740 1.014423 0.000000 9 H 2.058880 1.015608 1.629774 0.000000 10 H 1.101316 2.156262 2.486231 2.437983 0.000000 11 H 1.094418 2.078893 2.342966 2.934084 1.761145 12 H 2.147808 2.689406 3.645650 2.545671 2.516759 13 H 2.141449 2.671764 3.581366 3.074626 3.049840 11 12 13 11 H 0.000000 12 H 3.051740 0.000000 13 H 2.473595 1.751723 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545376 -0.516755 -0.066833 2 6 0 -1.926281 0.132539 0.028874 3 1 0 -2.716946 -0.615147 -0.057483 4 1 0 -2.062120 0.649231 0.983489 5 1 0 -2.073102 0.866605 -0.767913 6 6 0 0.594903 0.493002 0.024274 7 7 0 1.896075 -0.178854 -0.080092 8 1 0 2.648518 0.500286 -0.120721 9 1 0 2.066950 -0.757845 0.736628 10 1 0 0.480319 1.081047 0.948379 11 1 0 0.520628 1.199415 -0.808322 12 1 0 -0.429547 -1.255778 0.735151 13 1 0 -0.446703 -1.068554 -1.006453 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3409858 3.7066145 3.4733202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1019721975 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.85D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386035/Gau-54658.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002275 0.000212 -0.000699 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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. 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) = -174.549321707 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 6 0.000012620 -0.000135985 -0.000013850 2 6 0.000141167 0.000380396 -0.000522679 3 1 0.000141146 -0.000101217 0.000530071 4 1 0.000014594 -0.000191090 -0.000197404 5 1 0.000104817 -0.000221644 0.000247293 6 6 0.000515957 0.000330064 -0.000220218 7 7 -0.000681018 -0.000341782 -0.000022007 8 1 -0.000075884 0.000199092 -0.000346917 9 1 0.000134290 -0.000059925 0.000081268 10 1 -0.000255011 -0.000036670 -0.000032009 11 1 0.000143547 -0.000017354 0.000051598 12 1 0.000030194 0.000042281 0.000227131 13 1 -0.000226420 0.000153834 0.000217724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681018 RMS 0.000249670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701686 RMS 0.000212211 Search for a local minimum. Step number 2 out of a maximum of 67 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 1 2 DE= -1.40D-04 DEPred=-1.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 5.0454D-01 2.8149D-01 Trust test= 1.01D+00 RLast= 9.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00351 0.00377 0.00720 0.03499 0.04149 Eigenvalues --- 0.04263 0.04773 0.05447 0.05501 0.05605 Eigenvalues --- 0.08414 0.09112 0.12045 0.12730 0.15473 Eigenvalues --- 0.16000 0.16000 0.16000 0.16728 0.21624 Eigenvalues --- 0.24694 0.29511 0.30509 0.33386 0.33730 Eigenvalues --- 0.34229 0.34280 0.34375 0.34581 0.34933 Eigenvalues --- 0.36310 0.45019 0.45270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.98264660D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58033 -0.58033 Iteration 1 RMS(Cart)= 0.00896657 RMS(Int)= 0.00006875 Iteration 2 RMS(Cart)= 0.00006785 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88927 0.00005 -0.00010 0.00027 0.00017 2.88944 R2 2.88339 0.00039 -0.00417 0.00477 0.00060 2.88400 R3 2.07246 -0.00003 0.00175 -0.00151 0.00024 2.07270 R4 2.06759 -0.00031 -0.00317 0.00165 -0.00152 2.06607 R5 2.06287 0.00032 -0.00115 0.00190 0.00075 2.06362 R6 2.06725 -0.00023 -0.00005 -0.00065 -0.00070 2.06655 R7 2.06601 0.00022 0.00299 -0.00179 0.00120 2.06721 R8 2.77431 0.00026 -0.00146 0.00194 0.00048 2.77479 R9 2.08118 0.00010 0.00124 -0.00071 0.00052 2.08171 R10 2.06815 -0.00004 -0.00025 0.00010 -0.00015 2.06800 R11 1.91698 0.00018 0.00006 0.00036 0.00042 1.91740 R12 1.91922 -0.00003 -0.00017 0.00006 -0.00011 1.91911 A1 1.97163 0.00017 -0.00929 0.00822 -0.00108 1.97056 A2 1.91323 -0.00017 -0.00299 0.00093 -0.00205 1.91118 A3 1.92771 -0.00012 0.00723 -0.00715 0.00006 1.92777 A4 1.90007 0.00004 0.00593 -0.00407 0.00182 1.90189 A5 1.89403 -0.00002 -0.00228 0.00214 -0.00012 1.89391 A6 1.85317 0.00010 0.00216 -0.00058 0.00158 1.85475 A7 1.93730 0.00063 -0.00168 0.00572 0.00404 1.94134 A8 1.94696 -0.00030 0.00691 -0.00758 -0.00068 1.94628 A9 1.93993 0.00016 0.00221 -0.00110 0.00110 1.94103 A10 1.87822 -0.00012 -0.00052 0.00027 -0.00025 1.87797 A11 1.88069 -0.00042 -0.00626 0.00245 -0.00381 1.87688 A12 1.87777 0.00002 -0.00108 0.00043 -0.00068 1.87709 A13 1.93397 0.00070 -0.00518 0.00795 0.00277 1.93675 A14 1.90255 -0.00009 0.00063 0.00031 0.00094 1.90349 A15 1.90817 -0.00027 0.00142 -0.00310 -0.00167 1.90650 A16 1.97819 -0.00026 0.00304 -0.00302 0.00002 1.97821 A17 1.87702 -0.00019 0.00114 -0.00224 -0.00110 1.87592 A18 1.86152 0.00007 -0.00087 -0.00038 -0.00125 1.86026 A19 1.93250 0.00050 -0.00187 0.00492 0.00305 1.93556 A20 1.93141 -0.00020 0.00205 -0.00276 -0.00071 1.93070 A21 1.86406 -0.00013 0.00023 -0.00069 -0.00046 1.86360 D1 3.12408 0.00000 0.00868 0.00293 0.01158 3.13567 D2 -1.06459 0.00008 0.01152 0.00207 0.01355 -1.05104 D3 1.03114 0.00000 0.01624 -0.00325 0.01297 1.04411 D4 -1.03687 0.00005 0.00774 0.00397 0.01172 -1.02515 D5 1.05764 0.00012 0.01057 0.00310 0.01368 1.07132 D6 -3.12982 0.00005 0.01530 -0.00222 0.01310 -3.11671 D7 0.99915 -0.00001 0.01282 -0.00038 0.01245 1.01161 D8 3.09367 0.00007 0.01565 -0.00124 0.01441 3.10808 D9 -1.09379 -0.00001 0.02038 -0.00656 0.01383 -1.07995 D10 -3.13611 0.00004 0.00318 0.00612 0.00928 -3.12682 D11 0.95850 -0.00005 0.00245 0.00424 0.00666 0.96517 D12 -1.07027 0.00007 0.00234 0.00625 0.00857 -1.06170 D13 1.01744 0.00012 0.00896 0.00235 0.01132 1.02876 D14 -1.17114 0.00002 0.00822 0.00047 0.00870 -1.16244 D15 3.08328 0.00014 0.00812 0.00248 0.01061 3.09389 D16 -0.99232 -0.00001 0.00448 0.00405 0.00855 -0.98377 D17 3.10229 -0.00010 0.00375 0.00217 0.00593 3.10822 D18 1.07352 0.00002 0.00364 0.00418 0.00783 1.08136 D19 3.03438 0.00000 0.00988 0.00421 0.01409 3.04846 D20 -1.18532 0.00004 0.01028 0.00471 0.01499 -1.17033 D21 -1.10343 0.00023 0.00901 0.00845 0.01745 -1.08598 D22 0.96006 0.00026 0.00940 0.00896 0.01835 0.97842 D23 0.94972 0.00004 0.01044 0.00476 0.01520 0.96492 D24 3.01321 0.00007 0.01083 0.00526 0.01610 3.02931 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.026947 0.001800 NO RMS Displacement 0.008971 0.001200 NO Predicted change in Energy=-1.497344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004042 0.002269 -0.009181 2 6 0 -0.006708 -0.000518 1.519805 3 1 0 1.008085 0.023853 1.922436 4 1 0 -0.541590 0.865918 1.918670 5 1 0 -0.494902 -0.898092 1.910559 6 6 0 -1.396904 -0.039629 -0.613096 7 7 0 -1.336416 -0.055681 -2.080119 8 1 0 -2.262017 -0.171547 -2.479295 9 1 0 -0.973219 0.824702 -2.432762 10 1 0 -1.987754 0.798049 -0.209741 11 1 0 -1.899410 -0.958157 -0.294714 12 1 0 0.521203 0.899663 -0.370092 13 1 0 0.571406 -0.851736 -0.388807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529026 0.000000 3 H 2.177088 1.092022 0.000000 4 H 2.181791 1.093574 1.763683 0.000000 5 H 2.178302 1.093920 1.763262 1.764646 0.000000 6 C 1.526146 2.546260 3.495272 2.821598 2.814143 7 N 2.467584 3.838048 4.639338 4.179881 4.164530 8 H 3.356591 4.594395 5.486983 4.835111 4.787628 9 H 2.739558 4.151856 4.851254 4.372981 4.696940 10 H 2.154239 2.748378 3.757740 2.574127 3.098576 11 H 2.151065 2.791392 3.785977 3.173325 2.615240 12 H 1.096827 2.158872 2.501956 2.523708 3.076648 13 H 1.093317 2.168314 2.509818 3.084404 2.535004 6 7 8 9 10 6 C 0.000000 7 N 1.468357 0.000000 8 H 2.061194 1.014645 0.000000 9 H 2.058582 1.015551 1.629625 0.000000 10 H 1.101591 2.156713 2.483186 2.443730 0.000000 11 H 1.094337 2.078244 2.350028 2.933882 1.760479 12 H 2.149525 2.699560 3.652745 2.548239 2.516129 13 H 2.141045 2.670960 3.586236 3.061709 3.050108 11 12 13 11 H 0.000000 12 H 3.052302 0.000000 13 H 2.474897 1.752219 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545931 -0.518362 -0.063309 2 6 0 -1.926221 0.133309 0.026379 3 1 0 -2.720940 -0.612050 -0.046922 4 1 0 -2.057910 0.665081 0.972835 5 1 0 -2.076176 0.855570 -0.781404 6 6 0 0.594711 0.491554 0.026841 7 7 0 1.897736 -0.176250 -0.083776 8 1 0 2.651219 0.502714 -0.111617 9 1 0 2.066096 -0.767999 0.724203 10 1 0 0.482584 1.079302 0.951764 11 1 0 0.516303 1.199094 -0.804311 12 1 0 -0.435285 -1.254082 0.742608 13 1 0 -0.445395 -1.072884 -1.000187 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3556077 3.7039285 3.4702590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0750699898 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.85D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386035/Gau-54658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001185 -0.000060 0.000075 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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. 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) = -174.549341085 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 6 -0.000140584 0.000360215 0.000134769 2 6 0.000034469 -0.000304047 0.000019134 3 1 0.000071125 0.000048481 0.000046652 4 1 -0.000036794 0.000036291 -0.000088563 5 1 0.000053435 0.000091923 -0.000069539 6 6 -0.000048649 0.000154474 -0.000216931 7 7 -0.000209462 -0.000143347 0.000054111 8 1 0.000027626 0.000128313 0.000048280 9 1 0.000135395 0.000016395 0.000019941 10 1 0.000004133 -0.000045400 -0.000083335 11 1 0.000076456 -0.000106193 0.000088079 12 1 -0.000065949 -0.000070519 0.000026290 13 1 0.000098799 -0.000166585 0.000021112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360215 RMS 0.000119721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173755 RMS 0.000065005 Search for a local minimum. Step number 3 out of a maximum of 67 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 1 2 3 DE= -1.94D-05 DEPred=-1.50D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 5.0454D-01 1.8628D-01 Trust test= 1.29D+00 RLast= 6.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00377 0.00572 0.03510 0.04144 Eigenvalues --- 0.04349 0.04795 0.05471 0.05578 0.05621 Eigenvalues --- 0.08387 0.09170 0.12474 0.12783 0.15821 Eigenvalues --- 0.16000 0.16000 0.16384 0.16997 0.21986 Eigenvalues --- 0.24419 0.29560 0.30437 0.33685 0.34163 Eigenvalues --- 0.34258 0.34360 0.34494 0.34666 0.35448 Eigenvalues --- 0.37218 0.45048 0.45506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.04018654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87953 -0.88054 0.00100 Iteration 1 RMS(Cart)= 0.00800997 RMS(Int)= 0.00006426 Iteration 2 RMS(Cart)= 0.00006565 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88944 -0.00009 0.00015 -0.00057 -0.00042 2.88902 R2 2.88400 0.00005 0.00054 -0.00060 -0.00006 2.88394 R3 2.07270 -0.00010 0.00021 -0.00038 -0.00017 2.07253 R4 2.06607 0.00017 -0.00133 0.00139 0.00006 2.06613 R5 2.06362 0.00008 0.00066 -0.00027 0.00039 2.06402 R6 2.06655 0.00001 -0.00061 0.00051 -0.00010 2.06646 R7 2.06721 -0.00012 0.00105 -0.00098 0.00007 2.06728 R8 2.77479 -0.00012 0.00042 -0.00096 -0.00054 2.77426 R9 2.08171 -0.00007 0.00046 -0.00050 -0.00004 2.08166 R10 2.06800 0.00008 -0.00013 0.00041 0.00027 2.06827 R11 1.91740 -0.00006 0.00037 -0.00045 -0.00008 1.91732 R12 1.91911 0.00006 -0.00010 0.00023 0.00013 1.91925 A1 1.97056 0.00010 -0.00093 0.00034 -0.00059 1.96997 A2 1.91118 0.00001 -0.00180 0.00140 -0.00040 1.91078 A3 1.92777 -0.00011 0.00004 -0.00070 -0.00066 1.92711 A4 1.90189 -0.00007 0.00159 -0.00097 0.00062 1.90251 A5 1.89391 0.00003 -0.00010 0.00031 0.00020 1.89411 A6 1.85475 0.00003 0.00138 -0.00045 0.00093 1.85568 A7 1.94134 0.00006 0.00355 -0.00214 0.00141 1.94274 A8 1.94628 -0.00015 -0.00061 -0.00046 -0.00107 1.94521 A9 1.94103 -0.00001 0.00096 -0.00050 0.00046 1.94149 A10 1.87797 0.00003 -0.00022 0.00022 -0.00000 1.87797 A11 1.87688 0.00001 -0.00334 0.00247 -0.00087 1.87601 A12 1.87709 0.00007 -0.00060 0.00062 0.00002 1.87711 A13 1.93675 0.00007 0.00245 -0.00199 0.00046 1.93720 A14 1.90349 -0.00001 0.00082 -0.00080 0.00002 1.90351 A15 1.90650 -0.00008 -0.00147 0.00057 -0.00090 1.90560 A16 1.97821 -0.00006 0.00001 -0.00043 -0.00042 1.97778 A17 1.87592 0.00004 -0.00097 0.00161 0.00065 1.87657 A18 1.86026 0.00004 -0.00110 0.00126 0.00016 1.86043 A19 1.93556 -0.00004 0.00269 -0.00269 -0.00000 1.93556 A20 1.93070 -0.00005 -0.00063 0.00008 -0.00055 1.93015 A21 1.86360 0.00003 -0.00041 0.00037 -0.00004 1.86355 D1 3.13567 0.00005 0.01017 -0.00107 0.00910 -3.13841 D2 -1.05104 0.00003 0.01189 -0.00256 0.00934 -1.04171 D3 1.04411 0.00000 0.01138 -0.00243 0.00895 1.05306 D4 -1.02515 0.00004 0.01029 -0.00108 0.00922 -1.01594 D5 1.07132 0.00002 0.01202 -0.00257 0.00945 1.08077 D6 -3.11671 -0.00001 0.01150 -0.00243 0.00906 -3.10765 D7 1.01161 0.00002 0.01093 -0.00120 0.00973 1.02134 D8 3.10808 0.00000 0.01265 -0.00269 0.00996 3.11804 D9 -1.07995 -0.00003 0.01213 -0.00256 0.00958 -1.07038 D10 -3.12682 0.00002 0.00816 -0.00114 0.00703 -3.11980 D11 0.96517 0.00005 0.00586 0.00138 0.00724 0.97240 D12 -1.06170 0.00006 0.00753 -0.00000 0.00753 -1.05416 D13 1.02876 -0.00002 0.00994 -0.00246 0.00749 1.03625 D14 -1.16244 0.00002 0.00764 0.00006 0.00769 -1.15474 D15 3.09389 0.00002 0.00932 -0.00132 0.00799 3.10188 D16 -0.98377 -0.00004 0.00751 -0.00157 0.00594 -0.97783 D17 3.10822 -0.00000 0.00521 0.00094 0.00615 3.11437 D18 1.08136 0.00000 0.00688 -0.00044 0.00645 1.08780 D19 3.04846 0.00007 0.01237 0.00551 0.01788 3.06635 D20 -1.17033 0.00005 0.01317 0.00432 0.01748 -1.15284 D21 -1.08598 0.00007 0.01533 0.00261 0.01794 -1.06803 D22 0.97842 0.00005 0.01613 0.00142 0.01755 0.99596 D23 0.96492 0.00010 0.01335 0.00497 0.01832 0.98324 D24 3.02931 0.00008 0.01414 0.00378 0.01792 3.04723 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.025261 0.001800 NO RMS Displacement 0.008013 0.001200 NO Predicted change in Energy=-5.217424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003442 0.003898 -0.009961 2 6 0 -0.006614 -0.002133 1.518797 3 1 0 1.007678 0.031807 1.922564 4 1 0 -0.550579 0.858150 1.918551 5 1 0 -0.485473 -0.905265 1.908391 6 6 0 -1.398053 -0.038360 -0.612498 7 7 0 -1.339512 -0.060910 -2.079230 8 1 0 -2.267593 -0.160157 -2.477011 9 1 0 -0.959885 0.811334 -2.434981 10 1 0 -1.987144 0.802125 -0.212483 11 1 0 -1.901223 -0.954806 -0.288721 12 1 0 0.519531 0.902646 -0.368763 13 1 0 0.571240 -0.849235 -0.390989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528804 0.000000 3 H 2.178055 1.092231 0.000000 4 H 2.180790 1.093521 1.763809 0.000000 5 H 2.178461 1.093955 1.762897 1.764646 0.000000 6 C 1.526114 2.545552 3.495569 2.815697 2.817660 7 N 2.467712 3.837431 4.640287 4.177241 4.164546 8 H 3.357208 4.593853 5.488216 4.827634 4.791961 9 H 2.731423 4.147628 4.844293 4.372982 4.694322 10 H 2.154209 2.750757 3.757762 2.570635 3.109390 11 H 2.150482 2.786441 3.784825 3.159605 2.614212 12 H 1.096738 2.158318 2.499365 2.525652 3.076362 13 H 1.093349 2.167667 2.513810 3.083442 2.531191 6 7 8 9 10 6 C 0.000000 7 N 1.468073 0.000000 8 H 2.060908 1.014600 0.000000 9 H 2.058013 1.015621 1.629620 0.000000 10 H 1.101569 2.156154 2.476433 2.448437 0.000000 11 H 1.094480 2.078580 2.356758 2.934588 1.760682 12 H 2.149890 2.703735 3.652714 2.542886 2.513553 13 H 2.141190 2.668818 3.589608 3.046266 3.050275 11 12 13 11 H 0.000000 12 H 3.052309 0.000000 13 H 2.476828 1.752785 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545629 -0.518907 -0.060424 2 6 0 -1.925626 0.133511 0.024444 3 1 0 -2.721592 -0.611781 -0.038374 4 1 0 -2.054274 0.676180 0.965054 5 1 0 -2.077746 0.846479 -0.791199 6 6 0 0.594622 0.491524 0.028354 7 7 0 1.897796 -0.174570 -0.086949 8 1 0 2.651567 0.504476 -0.098726 9 1 0 2.061298 -0.780152 0.711814 10 1 0 0.484832 1.077429 0.954700 11 1 0 0.512376 1.200411 -0.801466 12 1 0 -0.437204 -1.251774 0.748268 13 1 0 -0.444031 -1.076044 -0.995671 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3542809 3.7058800 3.4710999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0903630663 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.83D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386035/Gau-54658.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000625 -0.000044 0.000036 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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. 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) = -174.549347700 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 6 -0.000102550 0.000207042 0.000149492 2 6 0.000059883 -0.000296559 0.000265754 3 1 -0.000008614 0.000071169 -0.000112118 4 1 -0.000016213 0.000071170 0.000013236 5 1 -0.000006325 0.000131384 -0.000137227 6 6 -0.000092185 0.000084759 -0.000054165 7 7 -0.000036424 -0.000107364 -0.000038932 8 1 -0.000009387 0.000063523 0.000015683 9 1 0.000065432 0.000016136 0.000019581 10 1 0.000037556 -0.000031236 -0.000007493 11 1 0.000035682 -0.000046102 -0.000005351 12 1 -0.000044400 -0.000046648 -0.000060631 13 1 0.000117546 -0.000117276 -0.000047829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296559 RMS 0.000099107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168918 RMS 0.000053797 Search for a local minimum. Step number 4 out of a maximum of 67 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 1 2 3 4 DE= -6.62D-06 DEPred=-5.22D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 5.0454D-01 1.6879D-01 Trust test= 1.27D+00 RLast= 5.63D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00377 0.00495 0.03513 0.04146 Eigenvalues --- 0.04346 0.04860 0.05483 0.05527 0.05645 Eigenvalues --- 0.08471 0.09168 0.12393 0.12798 0.15974 Eigenvalues --- 0.16000 0.16133 0.16311 0.17811 0.22234 Eigenvalues --- 0.24700 0.29604 0.30495 0.33679 0.34190 Eigenvalues --- 0.34266 0.34324 0.34440 0.34740 0.35651 Eigenvalues --- 0.37835 0.45040 0.45543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.73948324D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77956 -0.93633 0.06250 0.09427 Iteration 1 RMS(Cart)= 0.00398333 RMS(Int)= 0.00002148 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88902 0.00003 -0.00034 0.00047 0.00013 2.88915 R2 2.88394 0.00003 0.00054 -0.00043 0.00011 2.88404 R3 2.07253 -0.00004 -0.00045 0.00033 -0.00012 2.07241 R4 2.06613 0.00017 0.00080 -0.00028 0.00053 2.06665 R5 2.06402 -0.00005 0.00038 -0.00049 -0.00011 2.06390 R6 2.06646 0.00007 0.00004 0.00018 0.00022 2.06668 R7 2.06728 -0.00015 -0.00062 0.00015 -0.00048 2.06680 R8 2.77426 0.00000 -0.00026 0.00024 -0.00002 2.77424 R9 2.08166 -0.00005 -0.00031 0.00019 -0.00013 2.08154 R10 2.06827 0.00002 0.00028 -0.00017 0.00010 2.06837 R11 1.91732 -0.00000 -0.00014 0.00018 0.00003 1.91735 R12 1.91925 0.00003 0.00015 -0.00004 0.00011 1.91935 A1 1.96997 0.00013 0.00122 -0.00056 0.00066 1.97063 A2 1.91078 0.00002 0.00050 -0.00013 0.00036 1.91114 A3 1.92711 -0.00006 -0.00170 0.00132 -0.00038 1.92673 A4 1.90251 -0.00009 -0.00076 0.00030 -0.00045 1.90206 A5 1.89411 -0.00001 0.00055 -0.00058 -0.00004 1.89408 A6 1.85568 0.00001 0.00013 -0.00034 -0.00021 1.85546 A7 1.94274 -0.00012 0.00074 -0.00131 -0.00057 1.94217 A8 1.94521 0.00001 -0.00185 0.00173 -0.00012 1.94509 A9 1.94149 -0.00009 -0.00017 -0.00025 -0.00042 1.94107 A10 1.87797 0.00003 0.00012 -0.00023 -0.00010 1.87786 A11 1.87601 0.00014 0.00094 0.00011 0.00104 1.87705 A12 1.87711 0.00004 0.00030 -0.00006 0.00024 1.87735 A13 1.93720 -0.00003 0.00076 -0.00089 -0.00013 1.93707 A14 1.90351 -0.00003 -0.00023 -0.00018 -0.00042 1.90309 A15 1.90560 0.00001 -0.00067 0.00055 -0.00012 1.90548 A16 1.97778 0.00003 -0.00083 0.00105 0.00022 1.97801 A17 1.87657 0.00000 0.00049 -0.00043 0.00006 1.87663 A18 1.86043 0.00002 0.00046 -0.00006 0.00040 1.86083 A19 1.93556 -0.00002 -0.00017 0.00017 -0.00000 1.93555 A20 1.93015 -0.00005 -0.00065 -0.00006 -0.00071 1.92945 A21 1.86355 0.00002 0.00000 -0.00010 -0.00010 1.86346 D1 -3.13841 0.00003 0.00387 -0.00193 0.00195 -3.13647 D2 -1.04171 0.00000 0.00328 -0.00194 0.00135 -1.04036 D3 1.05306 -0.00000 0.00231 -0.00102 0.00129 1.05435 D4 -1.01594 0.00002 0.00409 -0.00202 0.00207 -1.01386 D5 1.08077 -0.00001 0.00350 -0.00203 0.00147 1.08225 D6 -3.10765 -0.00002 0.00253 -0.00110 0.00142 -3.10623 D7 1.02134 0.00000 0.00355 -0.00174 0.00181 1.02314 D8 3.11804 -0.00003 0.00296 -0.00175 0.00121 3.11925 D9 -1.07038 -0.00003 0.00199 -0.00083 0.00115 -1.06922 D10 -3.11980 0.00002 0.00350 -0.00130 0.00221 -3.11758 D11 0.97240 0.00002 0.00420 -0.00188 0.00232 0.97472 D12 -1.05416 0.00001 0.00415 -0.00201 0.00214 -1.05202 D13 1.03625 -0.00003 0.00261 -0.00097 0.00163 1.03788 D14 -1.15474 -0.00003 0.00330 -0.00156 0.00174 -1.15300 D15 3.10188 -0.00004 0.00325 -0.00169 0.00156 3.10344 D16 -0.97783 0.00001 0.00256 -0.00041 0.00215 -0.97568 D17 3.11437 0.00002 0.00326 -0.00100 0.00225 3.11662 D18 1.08780 0.00001 0.00321 -0.00113 0.00207 1.08987 D19 3.06635 0.00006 0.01013 0.00217 0.01230 3.07864 D20 -1.15284 0.00004 0.00961 0.00212 0.01173 -1.14111 D21 -1.06803 0.00002 0.00979 0.00202 0.01181 -1.05622 D22 0.99596 0.00000 0.00927 0.00197 0.01124 1.00721 D23 0.98324 0.00006 0.01020 0.00228 0.01248 0.99571 D24 3.04723 0.00004 0.00969 0.00222 0.01191 3.05914 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.016208 0.001800 NO RMS Displacement 0.003985 0.001200 NO Predicted change in Energy=-1.278818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002300 0.004696 -0.009987 2 6 0 -0.006361 -0.002377 1.518847 3 1 0 1.008352 0.034630 1.921123 4 1 0 -0.552352 0.856313 1.919586 5 1 0 -0.482461 -0.906959 1.907750 6 6 0 -1.399339 -0.039009 -0.612229 7 7 0 -1.340873 -0.063492 -2.078922 8 1 0 -2.270026 -0.152092 -2.476758 9 1 0 -0.951308 0.804404 -2.434728 10 1 0 -1.988307 0.801890 -0.213088 11 1 0 -1.901924 -0.955367 -0.287109 12 1 0 0.516885 0.904140 -0.369005 13 1 0 0.571228 -0.847683 -0.391813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528875 0.000000 3 H 2.177664 1.092171 0.000000 4 H 2.180859 1.093639 1.763792 0.000000 5 H 2.178032 1.093703 1.763319 1.764696 0.000000 6 C 1.526171 2.546215 3.495750 2.815861 2.818563 7 N 2.467642 3.837786 4.639919 4.178023 4.164356 8 H 3.357530 4.594720 5.488532 4.826503 4.794698 9 H 2.725485 4.144222 4.838001 4.372861 4.691023 10 H 2.153900 2.752190 3.758125 2.571619 3.112184 11 H 2.150485 2.786185 3.784982 3.158011 2.614312 12 H 1.096674 2.158598 2.498455 2.526501 3.076100 13 H 1.093627 2.167665 2.513808 3.083602 2.530171 6 7 8 9 10 6 C 0.000000 7 N 1.468063 0.000000 8 H 2.060911 1.014618 0.000000 9 H 2.057567 1.015679 1.629623 0.000000 10 H 1.101502 2.156246 2.472580 2.451746 0.000000 11 H 1.094535 2.078657 2.361210 2.934746 1.760935 12 H 2.149559 2.703959 3.650360 2.536286 2.512121 13 H 2.141418 2.667849 3.592154 3.036611 3.050287 11 12 13 11 H 0.000000 12 H 3.052067 0.000000 13 H 2.477708 1.752814 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545394 -0.518447 -0.059312 2 6 0 -1.925898 0.133289 0.023801 3 1 0 -2.720876 -0.613183 -0.036414 4 1 0 -2.054798 0.678458 0.963068 5 1 0 -2.078037 0.843711 -0.793720 6 6 0 0.594905 0.492100 0.028499 7 7 0 1.897924 -0.174035 -0.088179 8 1 0 2.652428 0.504325 -0.088993 9 1 0 2.056753 -0.788017 0.705170 10 1 0 0.485657 1.077521 0.955134 11 1 0 0.511730 1.201021 -0.801271 12 1 0 -0.436665 -1.250163 0.750294 13 1 0 -0.443341 -1.077082 -0.993941 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3544200 3.7060315 3.4707520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0907110302 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.82D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386035/Gau-54658.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000032 0.000015 Ang= 0.00 deg. 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) = -174.549349718 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 6 -0.000032357 0.000009642 -0.000000150 2 6 0.000010416 -0.000049978 0.000079592 3 1 -0.000003989 0.000010952 -0.000051450 4 1 0.000010347 0.000007683 -0.000003524 5 1 -0.000020428 0.000026258 -0.000034761 6 6 -0.000041988 -0.000006005 0.000048055 7 7 0.000034714 -0.000019676 -0.000011772 8 1 -0.000006230 0.000021136 0.000014839 9 1 0.000017136 0.000009237 -0.000003991 10 1 -0.000002057 -0.000004375 -0.000009941 11 1 0.000005062 -0.000006851 -0.000007259 12 1 -0.000001716 0.000008238 -0.000027405 13 1 0.000031089 -0.000006262 0.000007767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079592 RMS 0.000025030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074819 RMS 0.000019906 Search for a local minimum. Step number 5 out of a maximum of 67 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 1 2 3 4 5 DE= -2.02D-06 DEPred=-1.28D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 5.0454D-01 9.0764D-02 Trust test= 1.58D+00 RLast= 3.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00378 0.00403 0.03510 0.04141 Eigenvalues --- 0.04330 0.04765 0.05433 0.05502 0.05629 Eigenvalues --- 0.08445 0.09185 0.12051 0.12844 0.15500 Eigenvalues --- 0.15985 0.16006 0.16352 0.17078 0.21524 Eigenvalues --- 0.25605 0.29655 0.31058 0.33665 0.33928 Eigenvalues --- 0.34272 0.34338 0.34441 0.34576 0.35212 Eigenvalues --- 0.37529 0.45009 0.45524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.54384565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80387 -1.07382 0.20822 0.05818 0.00355 Iteration 1 RMS(Cart)= 0.00163683 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88915 -0.00001 0.00021 -0.00023 -0.00002 2.88914 R2 2.88404 -0.00002 0.00009 -0.00014 -0.00005 2.88399 R3 2.07241 0.00002 -0.00008 0.00015 0.00008 2.07249 R4 2.06665 0.00002 0.00052 -0.00043 0.00009 2.06675 R5 2.06390 -0.00002 -0.00024 0.00013 -0.00010 2.06380 R6 2.06668 -0.00000 0.00025 -0.00025 0.00000 2.06668 R7 2.06680 -0.00003 -0.00049 0.00035 -0.00014 2.06666 R8 2.77424 0.00000 0.00011 -0.00005 0.00005 2.77429 R9 2.08154 -0.00001 -0.00013 0.00011 -0.00002 2.08151 R10 2.06837 0.00000 0.00002 -0.00002 0.00000 2.06838 R11 1.91735 -0.00000 0.00002 -0.00000 0.00002 1.91737 R12 1.91935 0.00002 0.00006 0.00000 0.00006 1.91942 A1 1.97063 0.00003 0.00081 -0.00046 0.00035 1.97098 A2 1.91114 0.00001 0.00054 -0.00038 0.00017 1.91131 A3 1.92673 -0.00002 -0.00017 -0.00010 -0.00028 1.92646 A4 1.90206 -0.00002 -0.00068 0.00046 -0.00022 1.90184 A5 1.89408 0.00001 -0.00006 0.00021 0.00015 1.89423 A6 1.85546 -0.00000 -0.00053 0.00033 -0.00021 1.85525 A7 1.94217 -0.00006 -0.00108 0.00049 -0.00059 1.94158 A8 1.94509 0.00001 0.00019 -0.00017 0.00003 1.94511 A9 1.94107 -0.00002 -0.00054 0.00032 -0.00022 1.94085 A10 1.87786 0.00002 -0.00006 0.00012 0.00006 1.87792 A11 1.87705 0.00005 0.00135 -0.00071 0.00064 1.87769 A12 1.87735 0.00001 0.00024 -0.00010 0.00014 1.87749 A13 1.93707 -0.00007 -0.00037 -0.00020 -0.00057 1.93651 A14 1.90309 0.00002 -0.00040 0.00048 0.00007 1.90316 A15 1.90548 0.00003 0.00024 0.00002 0.00026 1.90574 A16 1.97801 0.00002 0.00027 -0.00031 -0.00004 1.97797 A17 1.87663 0.00002 -0.00006 0.00018 0.00011 1.87674 A18 1.86083 -0.00001 0.00036 -0.00016 0.00021 1.86103 A19 1.93555 -0.00003 -0.00018 -0.00004 -0.00022 1.93534 A20 1.92945 0.00000 -0.00039 0.00022 -0.00017 1.92927 A21 1.86346 0.00001 -0.00004 -0.00007 -0.00011 1.86335 D1 -3.13647 0.00000 -0.00166 -0.00052 -0.00218 -3.13865 D2 -1.04036 -0.00001 -0.00234 -0.00015 -0.00249 -1.04285 D3 1.05435 -0.00000 -0.00228 -0.00017 -0.00244 1.05191 D4 -1.01386 0.00000 -0.00159 -0.00051 -0.00210 -1.01597 D5 1.08225 -0.00001 -0.00228 -0.00014 -0.00241 1.07983 D6 -3.10623 -0.00001 -0.00221 -0.00016 -0.00237 -3.10860 D7 1.02314 -0.00001 -0.00202 -0.00040 -0.00242 1.02072 D8 3.11925 -0.00002 -0.00270 -0.00003 -0.00273 3.11652 D9 -1.06922 -0.00002 -0.00264 -0.00005 -0.00268 -1.07191 D10 -3.11758 -0.00000 -0.00071 -0.00023 -0.00093 -3.11851 D11 0.97472 0.00001 -0.00051 -0.00003 -0.00054 0.97418 D12 -1.05202 -0.00000 -0.00086 -0.00012 -0.00097 -1.05300 D13 1.03788 -0.00001 -0.00146 0.00023 -0.00123 1.03665 D14 -1.15300 0.00000 -0.00127 0.00043 -0.00084 -1.15384 D15 3.10344 -0.00002 -0.00161 0.00034 -0.00127 3.10217 D16 -0.97568 -0.00001 -0.00043 -0.00051 -0.00094 -0.97662 D17 3.11662 0.00001 -0.00024 -0.00032 -0.00055 3.11607 D18 1.08987 -0.00001 -0.00058 -0.00040 -0.00098 1.08889 D19 3.07864 0.00002 0.00413 0.00003 0.00416 3.08280 D20 -1.14111 0.00001 0.00372 0.00006 0.00378 -1.13734 D21 -1.05622 0.00000 0.00352 0.00027 0.00379 -1.05243 D22 1.00721 -0.00000 0.00311 0.00030 0.00341 1.01062 D23 0.99571 0.00002 0.00408 0.00002 0.00410 0.99981 D24 3.05914 0.00001 0.00368 0.00004 0.00372 3.06286 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005475 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-1.807131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001697 0.004765 -0.009986 2 6 0 -0.006251 -0.001939 1.518845 3 1 0 1.008887 0.033772 1.920013 4 1 0 -0.550595 0.857757 1.919670 5 1 0 -0.483659 -0.905662 1.907934 6 6 0 -1.399949 -0.040199 -0.612051 7 7 0 -1.340828 -0.063678 -2.078763 8 1 0 -2.270141 -0.149195 -2.476931 9 1 0 -0.948807 0.803573 -2.433540 10 1 0 -1.989774 0.799964 -0.212661 11 1 0 -1.901636 -0.957293 -0.287613 12 1 0 0.515455 0.904473 -0.369651 13 1 0 0.571416 -0.847243 -0.391598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528867 0.000000 3 H 2.177193 1.092116 0.000000 4 H 2.180871 1.093640 1.763785 0.000000 5 H 2.177812 1.093629 1.763626 1.764727 0.000000 6 C 1.526144 2.546483 3.495613 2.817328 2.817612 7 N 2.467163 3.837667 4.639059 4.178634 4.163824 8 H 3.357196 4.594900 5.488043 4.827100 4.794872 9 H 2.723080 4.142295 4.835141 4.371722 4.688949 10 H 2.153921 2.752367 3.758633 2.573211 3.110380 11 H 2.150653 2.787198 3.785097 3.160983 2.614143 12 H 1.096714 2.158745 2.498831 2.525795 3.076071 13 H 1.093675 2.167494 2.512193 3.083487 2.530700 6 7 8 9 10 6 C 0.000000 7 N 1.468091 0.000000 8 H 2.060799 1.014629 0.000000 9 H 2.057499 1.015712 1.629593 0.000000 10 H 1.101489 2.156234 2.471119 2.452739 0.000000 11 H 1.094537 2.078768 2.362612 2.934883 1.761062 12 H 2.149404 2.702622 3.648341 2.532564 2.512318 13 H 2.141542 2.667804 3.593095 3.034106 3.050411 11 12 13 11 H 0.000000 12 H 3.052087 0.000000 13 H 2.477682 1.752748 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545172 -0.518021 -0.059541 2 6 0 -1.925955 0.133036 0.024102 3 1 0 -2.720143 -0.614025 -0.038206 4 1 0 -2.055763 0.675936 0.964558 5 1 0 -2.077528 0.845212 -0.791897 6 6 0 0.595005 0.492649 0.027982 7 7 0 1.897750 -0.174196 -0.088053 8 1 0 2.652665 0.503719 -0.085177 9 1 0 2.054435 -0.790464 0.703992 10 1 0 0.485766 1.078357 0.954422 11 1 0 0.512243 1.201198 -0.802151 12 1 0 -0.435682 -1.249910 0.749861 13 1 0 -0.443517 -1.076633 -0.994283 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3507406 3.7066006 3.4710713 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0942243592 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.82D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386035/Gau-54658.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000296 0.000028 0.000008 Ang= -0.03 deg. 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) = -174.549350037 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 6 -0.000010515 -0.000016061 -0.000011698 2 6 0.000000540 0.000031061 -0.000014133 3 1 0.000003322 -0.000013979 0.000014945 4 1 0.000001726 -0.000004335 0.000000502 5 1 0.000000164 -0.000008116 0.000012411 6 6 0.000028574 0.000018322 0.000011734 7 7 -0.000013667 -0.000009722 -0.000017954 8 1 -0.000001430 0.000003050 -0.000007769 9 1 0.000001253 -0.000000718 0.000006470 10 1 -0.000003216 -0.000003908 0.000001852 11 1 0.000004381 0.000000535 -0.000001962 12 1 -0.000006195 0.000000563 0.000005376 13 1 -0.000004937 0.000003308 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031061 RMS 0.000010749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018520 RMS 0.000006716 Search for a local minimum. Step number 6 out of a maximum of 67 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 1 2 3 4 5 6 DE= -3.20D-07 DEPred=-1.81D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00269 0.00380 0.03514 0.04132 Eigenvalues --- 0.04371 0.04777 0.05488 0.05571 0.05596 Eigenvalues --- 0.08447 0.09179 0.12309 0.12867 0.15561 Eigenvalues --- 0.16007 0.16021 0.16466 0.16940 0.21308 Eigenvalues --- 0.25089 0.29750 0.30713 0.33680 0.34093 Eigenvalues --- 0.34285 0.34366 0.34520 0.34691 0.35239 Eigenvalues --- 0.37644 0.45011 0.45581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.19560588D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.17625 -0.19598 0.01973 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00025196 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88914 0.00001 -0.00001 0.00005 0.00004 2.88918 R2 2.88399 -0.00001 -0.00001 -0.00004 -0.00005 2.88394 R3 2.07249 -0.00000 0.00002 -0.00002 -0.00001 2.07248 R4 2.06675 -0.00001 0.00001 -0.00001 -0.00001 2.06674 R5 2.06380 0.00001 -0.00002 0.00003 0.00002 2.06382 R6 2.06668 -0.00000 -0.00000 -0.00000 -0.00001 2.06667 R7 2.06666 0.00001 -0.00002 0.00004 0.00002 2.06668 R8 2.77429 0.00002 0.00001 0.00004 0.00005 2.77434 R9 2.08151 -0.00000 -0.00000 -0.00000 -0.00001 2.08151 R10 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 R11 1.91737 0.00000 0.00000 0.00000 0.00001 1.91738 R12 1.91942 -0.00000 0.00001 -0.00001 -0.00000 1.91942 A1 1.97098 0.00001 0.00005 -0.00002 0.00003 1.97101 A2 1.91131 -0.00001 0.00002 -0.00008 -0.00006 1.91126 A3 1.92646 0.00000 -0.00004 0.00008 0.00004 1.92650 A4 1.90184 -0.00000 -0.00003 -0.00001 -0.00004 1.90180 A5 1.89423 -0.00000 0.00003 -0.00004 -0.00001 1.89422 A6 1.85525 0.00000 -0.00003 0.00006 0.00003 1.85529 A7 1.94158 0.00002 -0.00009 0.00016 0.00006 1.94164 A8 1.94511 -0.00000 0.00001 0.00002 0.00003 1.94514 A9 1.94085 0.00001 -0.00003 0.00005 0.00002 1.94087 A10 1.87792 -0.00000 0.00001 0.00001 0.00002 1.87794 A11 1.87769 -0.00002 0.00009 -0.00020 -0.00011 1.87758 A12 1.87749 -0.00000 0.00002 -0.00005 -0.00003 1.87747 A13 1.93651 0.00002 -0.00010 0.00015 0.00005 1.93656 A14 1.90316 -0.00000 0.00002 0.00000 0.00002 1.90319 A15 1.90574 -0.00001 0.00005 -0.00011 -0.00006 1.90568 A16 1.97797 -0.00000 -0.00001 0.00004 0.00003 1.97799 A17 1.87674 -0.00001 0.00002 -0.00006 -0.00004 1.87670 A18 1.86103 0.00000 0.00003 -0.00004 -0.00001 1.86102 A19 1.93534 0.00001 -0.00004 0.00008 0.00005 1.93538 A20 1.92927 -0.00001 -0.00002 -0.00007 -0.00009 1.92919 A21 1.86335 -0.00000 -0.00002 0.00001 -0.00001 1.86334 D1 -3.13865 -0.00000 -0.00042 -0.00009 -0.00051 -3.13916 D2 -1.04285 0.00000 -0.00047 0.00004 -0.00042 -1.04327 D3 1.05191 0.00000 -0.00046 0.00003 -0.00043 1.05148 D4 -1.01597 -0.00001 -0.00041 -0.00017 -0.00058 -1.01655 D5 1.07983 -0.00000 -0.00045 -0.00004 -0.00049 1.07934 D6 -3.10860 -0.00000 -0.00044 -0.00005 -0.00050 -3.10909 D7 1.02072 -0.00000 -0.00046 -0.00009 -0.00055 1.02017 D8 3.11652 0.00000 -0.00050 0.00004 -0.00046 3.11606 D9 -1.07191 0.00000 -0.00050 0.00003 -0.00047 -1.07237 D10 -3.11851 -0.00000 -0.00021 0.00002 -0.00019 -3.11871 D11 0.97418 -0.00001 -0.00014 -0.00014 -0.00028 0.97390 D12 -1.05300 -0.00000 -0.00021 -0.00003 -0.00025 -1.05324 D13 1.03665 0.00000 -0.00025 0.00014 -0.00011 1.03654 D14 -1.15384 -0.00000 -0.00018 -0.00002 -0.00020 -1.15404 D15 3.10217 0.00000 -0.00025 0.00009 -0.00017 3.10201 D16 -0.97662 0.00000 -0.00021 0.00008 -0.00012 -0.97675 D17 3.11607 -0.00000 -0.00014 -0.00007 -0.00021 3.11586 D18 1.08889 0.00000 -0.00021 0.00004 -0.00018 1.08871 D19 3.08280 -0.00000 0.00049 -0.00008 0.00041 3.08322 D20 -1.13734 -0.00000 0.00043 -0.00006 0.00037 -1.13696 D21 -1.05243 0.00000 0.00044 0.00007 0.00050 -1.05192 D22 1.01062 0.00000 0.00038 0.00008 0.00046 1.01108 D23 0.99981 0.00000 0.00048 0.00000 0.00048 1.00029 D24 3.06286 0.00000 0.00042 0.00002 0.00044 3.06330 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.095348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5261 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4681 -DE/DX = 0.0 ! ! R9 R(6,10) 1.1015 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0945 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0146 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0157 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9288 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.5101 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.3779 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.9675 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.5313 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.2982 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2444 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4469 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.2023 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.597 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5837 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5724 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.9538 -DE/DX = 0.0 ! ! A14 A(1,6,10) 109.0433 -DE/DX = 0.0 ! ! A15 A(1,6,11) 109.1907 -DE/DX = 0.0 ! ! A16 A(7,6,10) 113.3292 -DE/DX = 0.0 ! ! A17 A(7,6,11) 107.5295 -DE/DX = 0.0 ! ! A18 A(10,6,11) 106.6294 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.8867 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.5392 -DE/DX = 0.0 ! ! A21 A(8,7,9) 106.7621 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.8313 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.7507 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2699 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -58.2106 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) 61.8699 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) -178.1094 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 58.4832 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 178.5637 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -61.4157 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.6777 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 55.8163 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.3323 -DE/DX = 0.0 ! ! D13 D(12,1,6,7) 59.3959 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -66.1101 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 177.7413 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -55.9565 -DE/DX = 0.0 ! ! D17 D(13,1,6,10) 178.5376 -DE/DX = 0.0 ! ! D18 D(13,1,6,11) 62.3889 -DE/DX = 0.0 ! ! D19 D(1,6,7,8) 176.6316 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -65.1647 -DE/DX = 0.0 ! ! D21 D(10,6,7,8) -60.2996 -DE/DX = 0.0 ! ! D22 D(10,6,7,9) 57.9041 -DE/DX = 0.0 ! ! D23 D(11,6,7,8) 57.2852 -DE/DX = 0.0 ! ! D24 D(11,6,7,9) 175.4889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001697 0.004765 -0.009986 2 6 0 -0.006251 -0.001939 1.518845 3 1 0 1.008887 0.033772 1.920013 4 1 0 -0.550595 0.857757 1.919670 5 1 0 -0.483659 -0.905662 1.907934 6 6 0 -1.399949 -0.040199 -0.612051 7 7 0 -1.340828 -0.063678 -2.078763 8 1 0 -2.270141 -0.149195 -2.476931 9 1 0 -0.948807 0.803573 -2.433540 10 1 0 -1.989774 0.799964 -0.212661 11 1 0 -1.901636 -0.957293 -0.287613 12 1 0 0.515455 0.904473 -0.369651 13 1 0 0.571416 -0.847243 -0.391598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528867 0.000000 3 H 2.177193 1.092116 0.000000 4 H 2.180871 1.093640 1.763785 0.000000 5 H 2.177812 1.093629 1.763626 1.764727 0.000000 6 C 1.526144 2.546483 3.495613 2.817328 2.817612 7 N 2.467163 3.837667 4.639059 4.178634 4.163824 8 H 3.357196 4.594900 5.488043 4.827100 4.794872 9 H 2.723080 4.142295 4.835141 4.371722 4.688949 10 H 2.153921 2.752367 3.758633 2.573211 3.110380 11 H 2.150653 2.787198 3.785097 3.160983 2.614143 12 H 1.096714 2.158745 2.498831 2.525795 3.076071 13 H 1.093675 2.167494 2.512193 3.083487 2.530700 6 7 8 9 10 6 C 0.000000 7 N 1.468091 0.000000 8 H 2.060799 1.014629 0.000000 9 H 2.057499 1.015712 1.629593 0.000000 10 H 1.101489 2.156234 2.471119 2.452739 0.000000 11 H 1.094537 2.078768 2.362612 2.934883 1.761062 12 H 2.149404 2.702622 3.648341 2.532564 2.512318 13 H 2.141542 2.667804 3.593095 3.034106 3.050411 11 12 13 11 H 0.000000 12 H 3.052087 0.000000 13 H 2.477682 1.752748 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545172 -0.518021 -0.059541 2 6 0 -1.925955 0.133036 0.024102 3 1 0 -2.720143 -0.614025 -0.038206 4 1 0 -2.055763 0.675936 0.964558 5 1 0 -2.077528 0.845212 -0.791897 6 6 0 0.595005 0.492649 0.027982 7 7 0 1.897750 -0.174196 -0.088053 8 1 0 2.652665 0.503719 -0.085177 9 1 0 2.054435 -0.790464 0.703992 10 1 0 0.485766 1.078357 0.954422 11 1 0 0.512243 1.201198 -0.802151 12 1 0 -0.435682 -1.249910 0.749861 13 1 0 -0.443517 -1.076633 -0.994283 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3507406 3.7066006 3.4710713 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.29241 -10.18954 -10.16264 -10.15818 -0.88228 Alpha occ. eigenvalues -- -0.76970 -0.66315 -0.58725 -0.49043 -0.46577 Alpha occ. eigenvalues -- -0.44649 -0.41070 -0.38302 -0.35811 -0.33993 Alpha occ. eigenvalues -- -0.33311 -0.24334 Alpha virt. eigenvalues -- 0.00222 0.01484 0.02720 0.03770 0.05579 Alpha virt. eigenvalues -- 0.06836 0.07475 0.07658 0.08549 0.10347 Alpha virt. eigenvalues -- 0.11025 0.12986 0.14365 0.15968 0.16586 Alpha virt. eigenvalues -- 0.16990 0.17859 0.18417 0.20112 0.21869 Alpha virt. eigenvalues -- 0.22463 0.23409 0.24217 0.25989 0.27109 Alpha virt. eigenvalues -- 0.27597 0.28071 0.31676 0.39665 0.41677 Alpha virt. eigenvalues -- 0.42590 0.43180 0.46060 0.50194 0.51548 Alpha virt. eigenvalues -- 0.54352 0.56037 0.57806 0.59265 0.59949 Alpha virt. eigenvalues -- 0.61319 0.62586 0.64603 0.67558 0.70241 Alpha virt. eigenvalues -- 0.70681 0.72415 0.72779 0.74934 0.77168 Alpha virt. eigenvalues -- 0.80933 0.81877 0.88778 0.89463 0.91890 Alpha virt. eigenvalues -- 0.95928 0.97353 1.00855 1.05874 1.11726 Alpha virt. eigenvalues -- 1.13850 1.17969 1.19509 1.22439 1.26201 Alpha virt. eigenvalues -- 1.27383 1.29146 1.33459 1.37680 1.44218 Alpha virt. eigenvalues -- 1.46285 1.47181 1.51236 1.65860 1.69187 Alpha virt. eigenvalues -- 1.71055 1.73049 1.74393 1.79535 1.86944 Alpha virt. eigenvalues -- 1.87598 1.96674 1.98711 2.03416 2.05334 Alpha virt. eigenvalues -- 2.14921 2.17640 2.20742 2.23779 2.28273 Alpha virt. eigenvalues -- 2.33071 2.33815 2.35416 2.37542 2.38849 Alpha virt. eigenvalues -- 2.39376 2.47055 2.48390 2.59334 2.61070 Alpha virt. eigenvalues -- 2.64862 2.67332 2.68113 2.69963 2.75123 Alpha virt. eigenvalues -- 2.78285 2.79779 2.85614 2.90914 2.98922 Alpha virt. eigenvalues -- 3.22391 3.23940 3.28241 3.31781 3.37989 Alpha virt. eigenvalues -- 3.39467 3.42200 3.43730 3.49306 3.52284 Alpha virt. eigenvalues -- 3.54355 3.57441 3.58007 3.60913 3.61372 Alpha virt. eigenvalues -- 3.68435 3.77790 4.13120 4.21823 4.22504 Alpha virt. eigenvalues -- 4.24327 4.27819 4.39698 4.53756 4.81496 Alpha virt. eigenvalues -- 4.89233 4.99888 5.08652 5.09838 5.23716 Alpha virt. eigenvalues -- 5.29501 23.88580 23.97038 24.02574 35.63038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061324 0.189392 -0.041829 -0.042629 -0.051482 0.243092 2 C 0.189392 5.073441 0.405277 0.428962 0.428547 -0.030017 3 H -0.041829 0.405277 0.576138 -0.029903 -0.029127 0.016529 4 H -0.042629 0.428962 -0.029903 0.581047 -0.036724 -0.015111 5 H -0.051482 0.428547 -0.029127 -0.036724 0.579624 -0.006858 6 C 0.243092 -0.030017 0.016529 -0.015111 -0.006858 4.943800 7 N -0.028944 0.005560 -0.000603 -0.000731 -0.000689 0.257123 8 H 0.022839 -0.000648 0.000021 -0.000000 0.000019 -0.054844 9 H -0.032932 0.005140 -0.000017 0.000104 0.000026 -0.010235 10 H -0.066309 -0.002192 -0.000214 0.004640 -0.000473 0.459790 11 H -0.055676 -0.002690 -0.000262 -0.000272 0.004096 0.445976 12 H 0.409170 -0.033368 -0.005610 -0.007451 0.008465 -0.033096 13 H 0.441481 -0.039634 -0.005142 0.007654 -0.007208 -0.050865 7 8 9 10 11 12 1 C -0.028944 0.022839 -0.032932 -0.066309 -0.055676 0.409170 2 C 0.005560 -0.000648 0.005140 -0.002192 -0.002690 -0.033368 3 H -0.000603 0.000021 -0.000017 -0.000214 -0.000262 -0.005610 4 H -0.000731 -0.000000 0.000104 0.004640 -0.000272 -0.007451 5 H -0.000689 0.000019 0.000026 -0.000473 0.004096 0.008465 6 C 0.257123 -0.054844 -0.010235 0.459790 0.445976 -0.033096 7 N 6.625397 0.399202 0.382281 -0.106408 -0.046437 -0.011884 8 H 0.399202 0.477430 -0.048436 -0.000090 -0.007956 -0.000063 9 H 0.382281 -0.048436 0.492997 -0.002934 0.009147 0.006554 10 H -0.106408 -0.000090 -0.002934 0.681263 -0.052647 -0.008987 11 H -0.046437 -0.007956 0.009147 -0.052647 0.614860 0.009382 12 H -0.011884 -0.000063 0.006554 -0.008987 0.009382 0.627392 13 H 0.002212 0.000002 0.000422 0.009751 -0.008981 -0.043086 13 1 C 0.441481 2 C -0.039634 3 H -0.005142 4 H 0.007654 5 H -0.007208 6 C -0.050865 7 N 0.002212 8 H 0.000002 9 H 0.000422 10 H 0.009751 11 H -0.008981 12 H -0.043086 13 H 0.582972 Mulliken charges: 1 1 C -0.047495 2 C -0.427770 3 H 0.114743 4 H 0.110414 5 H 0.111784 6 C -0.165283 7 N -0.476078 8 H 0.212526 9 H 0.197883 10 H 0.084811 11 H 0.091461 12 H 0.082583 13 H 0.110421 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145508 2 C -0.090828 6 C 0.010990 7 N -0.065669 Electronic spatial extent (au): = 404.0934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0114 Y= 0.6315 Z= 1.0864 Tot= 1.2566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1637 YY= -27.8195 ZZ= -28.1643 XY= 1.9502 XZ= 2.6644 YZ= -1.6633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5521 YY= -0.1037 ZZ= -0.4485 XY= 1.9502 XZ= 2.6644 YZ= -1.6633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9983 YYY= -0.2018 ZZZ= 1.2684 XYY= 2.0054 XXY= 3.4700 XXZ= 5.2990 XZZ= -0.0842 YZZ= 0.3295 YYZ= 0.7608 XYZ= -3.2440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.5844 YYYY= -88.0267 ZZZZ= -56.0202 XXXY= 16.0953 XXXZ= 12.4948 YYYX= 1.8344 YYYZ= -3.1322 ZZZX= 3.4143 ZZZY= -1.9552 XXYY= -80.7363 XXZZ= -82.3504 YYZZ= -22.0272 XXYZ= -7.1786 YYXZ= 2.6871 ZZXY= -0.5206 N-N= 1.310942243592D+02 E-N=-6.671653752079D+02 KE= 1.737126233975D+02 B after Tr= 0.003703 0.003600 0.003240 Rot= 0.999998 -0.001484 0.000935 -0.000231 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,6,B9,1,A8,2,D7,0 H,6,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.5288666 B2=1.09211562 B3=1.09363993 B4=1.09362879 B5=1.52614426 B6=1.46809103 B7=1.01462948 B8=1.01571237 B9=1.10148942 B10=1.09453736 B11=1.09671412 B12=1.09367483 A1=111.24441302 A2=111.44685609 A3=111.20231369 A4=112.92884614 A5=110.95382303 A6=110.88672249 A7=110.53920411 A8=109.04326719 A9=109.19067166 A10=109.51006457 A11=110.3778739 D1=120.08051211 D2=-119.89883027 D3=-179.83125679 D4=-178.67773809 D5=176.6315909 D6=-65.16470689 D7=55.81629308 D8=-60.33231836 D9=-58.21061722 D10=58.48316122 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1\ESSELMAN\18-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H9N\\0,1\C,0.0016970145,0.0 047646652,-0.0099864055\C,-0.0062510094,-0.0019391083,1.5188448339\H,1 .0088870836,0.0337718017,1.920013021\H,-0.5505952688,0.8577565484,1.91 96702463\H,-0.4836594883,-0.9056620031,1.9079335306\C,-1.3999493968,-0 .0401986561,-0.6120511402\N,-1.3408279675,-0.0636776585,-2.0787633324\ H,-2.2701406932,-0.1491950108,-2.47693116\H,-0.9488065175,0.8035732878 ,-2.4335401667\H,-1.9897740403,0.7999641708,-0.2126612759\H,-1.9016355 788,-0.9572932985,-0.2876125251\H,0.5154550664,0.9044733995,-0.3696511 266\H,0.5714157706,-0.8472434357,-0.39159794\\Version=ES64L-G16RevC.01 \State=1-A\HF=-174.54935\RMSD=6.389e-09\RMSF=1.075e-05\Dipole=-0.27208 43,0.3905993,0.133544\Quadrupole=1.0481845,0.0047718,-1.0529563,0.3548 901,1.4001965,-2.1232584\PG=C01 [X(C3H9N1)]\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 8 minutes 31.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:31:39 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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: "/scratch/webmo-1704971/386035/Gau-54658.chk" ----- C3H9N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0016970145,0.0047646652,-0.0099864055 C,0,-0.0062510094,-0.0019391083,1.5188448339 H,0,1.0088870836,0.0337718017,1.920013021 H,0,-0.5505952688,0.8577565484,1.9196702463 H,0,-0.4836594883,-0.9056620031,1.9079335306 C,0,-1.3999493968,-0.0401986561,-0.6120511402 N,0,-1.3408279675,-0.0636776585,-2.0787633324 H,0,-2.2701406932,-0.1491950108,-2.47693116 H,0,-0.9488065175,0.8035732878,-2.4335401667 H,0,-1.9897740403,0.7999641708,-0.2126612759 H,0,-1.9016355788,-0.9572932985,-0.2876125251 H,0,0.5154550664,0.9044733995,-0.3696511266 H,0,0.5714157706,-0.8472434357,-0.39159794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5261 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0921 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0936 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4681 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.1015 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0146 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0157 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.9288 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.5101 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.3779 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 108.9675 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.5313 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 106.2982 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2444 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.4469 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.2023 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.597 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.5837 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5724 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.9538 calculate D2E/DX2 analytically ! ! A14 A(1,6,10) 109.0433 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 109.1907 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 113.3292 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 107.5295 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 106.6294 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 110.8867 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 110.5392 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 106.7621 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.8313 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.7507 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.2699 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -58.2106 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,4) 61.8699 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,5) -178.1094 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 58.4832 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,4) 178.5637 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) -61.4157 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -178.6777 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 55.8163 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -60.3323 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,7) 59.3959 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -66.1101 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 177.7413 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) -55.9565 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,10) 178.5376 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,11) 62.3889 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,8) 176.6316 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) -65.1647 calculate D2E/DX2 analytically ! ! D21 D(10,6,7,8) -60.2996 calculate D2E/DX2 analytically ! ! D22 D(10,6,7,9) 57.9041 calculate D2E/DX2 analytically ! ! D23 D(11,6,7,8) 57.2852 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,9) 175.4889 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 6 0 0.001697 0.004765 -0.009986 2 6 0 -0.006251 -0.001939 1.518845 3 1 0 1.008887 0.033772 1.920013 4 1 0 -0.550595 0.857757 1.919670 5 1 0 -0.483659 -0.905662 1.907934 6 6 0 -1.399949 -0.040199 -0.612051 7 7 0 -1.340828 -0.063678 -2.078763 8 1 0 -2.270141 -0.149195 -2.476931 9 1 0 -0.948807 0.803573 -2.433540 10 1 0 -1.989774 0.799964 -0.212661 11 1 0 -1.901636 -0.957293 -0.287613 12 1 0 0.515455 0.904473 -0.369651 13 1 0 0.571416 -0.847243 -0.391598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528867 0.000000 3 H 2.177193 1.092116 0.000000 4 H 2.180871 1.093640 1.763785 0.000000 5 H 2.177812 1.093629 1.763626 1.764727 0.000000 6 C 1.526144 2.546483 3.495613 2.817328 2.817612 7 N 2.467163 3.837667 4.639059 4.178634 4.163824 8 H 3.357196 4.594900 5.488043 4.827100 4.794872 9 H 2.723080 4.142295 4.835141 4.371722 4.688949 10 H 2.153921 2.752367 3.758633 2.573211 3.110380 11 H 2.150653 2.787198 3.785097 3.160983 2.614143 12 H 1.096714 2.158745 2.498831 2.525795 3.076071 13 H 1.093675 2.167494 2.512193 3.083487 2.530700 6 7 8 9 10 6 C 0.000000 7 N 1.468091 0.000000 8 H 2.060799 1.014629 0.000000 9 H 2.057499 1.015712 1.629593 0.000000 10 H 1.101489 2.156234 2.471119 2.452739 0.000000 11 H 1.094537 2.078768 2.362612 2.934883 1.761062 12 H 2.149404 2.702622 3.648341 2.532564 2.512318 13 H 2.141542 2.667804 3.593095 3.034106 3.050411 11 12 13 11 H 0.000000 12 H 3.052087 0.000000 13 H 2.477682 1.752748 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 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 6 0 -0.545172 -0.518021 -0.059541 2 6 0 -1.925955 0.133036 0.024102 3 1 0 -2.720143 -0.614025 -0.038206 4 1 0 -2.055763 0.675936 0.964558 5 1 0 -2.077528 0.845212 -0.791897 6 6 0 0.595005 0.492649 0.027982 7 7 0 1.897750 -0.174196 -0.088053 8 1 0 2.652665 0.503719 -0.085177 9 1 0 2.054435 -0.790464 0.703992 10 1 0 0.485766 1.078357 0.954422 11 1 0 0.512243 1.201198 -0.802151 12 1 0 -0.435682 -1.249910 0.749861 13 1 0 -0.443517 -1.076633 -0.994283 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3507406 3.7066006 3.4710713 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0942243592 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 162 RedAO= T EigKep= 5.82D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386035/Gau-54658.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -174.549350037 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 162 NOA= 17 NOB= 17 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.50884307D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=103081148. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.87D-15 2.38D-09 XBig12= 2.94D+01 1.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.87D-15 2.38D-09 XBig12= 1.83D+00 3.33D-01. 39 vectors produced by pass 2 Test12= 5.87D-15 2.38D-09 XBig12= 2.79D-02 2.77D-02. 39 vectors produced by pass 3 Test12= 5.87D-15 2.38D-09 XBig12= 7.86D-05 1.35D-03. 39 vectors produced by pass 4 Test12= 5.87D-15 2.38D-09 XBig12= 7.29D-08 3.57D-05. 17 vectors produced by pass 5 Test12= 5.87D-15 2.38D-09 XBig12= 5.37D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 5.87D-15 2.38D-09 XBig12= 4.18D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 215 with 42 vectors. Isotropic polarizability for W= 0.000000 48.29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.29241 -10.18954 -10.16264 -10.15818 -0.88228 Alpha occ. eigenvalues -- -0.76970 -0.66315 -0.58725 -0.49043 -0.46577 Alpha occ. eigenvalues -- -0.44649 -0.41070 -0.38302 -0.35811 -0.33993 Alpha occ. eigenvalues -- -0.33311 -0.24334 Alpha virt. eigenvalues -- 0.00222 0.01484 0.02720 0.03770 0.05579 Alpha virt. eigenvalues -- 0.06836 0.07475 0.07658 0.08549 0.10347 Alpha virt. eigenvalues -- 0.11025 0.12986 0.14365 0.15968 0.16586 Alpha virt. eigenvalues -- 0.16990 0.17859 0.18417 0.20112 0.21869 Alpha virt. eigenvalues -- 0.22463 0.23409 0.24217 0.25989 0.27109 Alpha virt. eigenvalues -- 0.27597 0.28071 0.31676 0.39665 0.41677 Alpha virt. eigenvalues -- 0.42590 0.43180 0.46060 0.50194 0.51548 Alpha virt. eigenvalues -- 0.54352 0.56037 0.57806 0.59265 0.59949 Alpha virt. eigenvalues -- 0.61319 0.62586 0.64603 0.67558 0.70241 Alpha virt. eigenvalues -- 0.70681 0.72415 0.72779 0.74934 0.77168 Alpha virt. eigenvalues -- 0.80933 0.81877 0.88778 0.89463 0.91890 Alpha virt. eigenvalues -- 0.95928 0.97353 1.00855 1.05874 1.11726 Alpha virt. eigenvalues -- 1.13850 1.17969 1.19509 1.22439 1.26201 Alpha virt. eigenvalues -- 1.27383 1.29146 1.33459 1.37680 1.44218 Alpha virt. eigenvalues -- 1.46285 1.47181 1.51236 1.65860 1.69187 Alpha virt. eigenvalues -- 1.71055 1.73049 1.74393 1.79535 1.86944 Alpha virt. eigenvalues -- 1.87598 1.96674 1.98711 2.03416 2.05334 Alpha virt. eigenvalues -- 2.14921 2.17640 2.20742 2.23779 2.28273 Alpha virt. eigenvalues -- 2.33071 2.33815 2.35416 2.37542 2.38849 Alpha virt. eigenvalues -- 2.39376 2.47055 2.48390 2.59334 2.61070 Alpha virt. eigenvalues -- 2.64862 2.67332 2.68113 2.69963 2.75123 Alpha virt. eigenvalues -- 2.78285 2.79779 2.85614 2.90914 2.98922 Alpha virt. eigenvalues -- 3.22391 3.23940 3.28241 3.31781 3.37989 Alpha virt. eigenvalues -- 3.39467 3.42200 3.43730 3.49306 3.52284 Alpha virt. eigenvalues -- 3.54355 3.57441 3.58007 3.60913 3.61372 Alpha virt. eigenvalues -- 3.68435 3.77790 4.13120 4.21823 4.22504 Alpha virt. eigenvalues -- 4.24327 4.27819 4.39698 4.53756 4.81496 Alpha virt. eigenvalues -- 4.89232 4.99888 5.08652 5.09838 5.23715 Alpha virt. eigenvalues -- 5.29501 23.88580 23.97038 24.02574 35.63038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061324 0.189392 -0.041829 -0.042629 -0.051483 0.243092 2 C 0.189392 5.073440 0.405277 0.428962 0.428547 -0.030017 3 H -0.041829 0.405277 0.576138 -0.029903 -0.029127 0.016529 4 H -0.042629 0.428962 -0.029903 0.581047 -0.036724 -0.015111 5 H -0.051483 0.428547 -0.029127 -0.036724 0.579624 -0.006858 6 C 0.243092 -0.030017 0.016529 -0.015111 -0.006858 4.943799 7 N -0.028944 0.005560 -0.000603 -0.000731 -0.000689 0.257123 8 H 0.022839 -0.000648 0.000021 -0.000000 0.000019 -0.054844 9 H -0.032932 0.005140 -0.000017 0.000104 0.000026 -0.010235 10 H -0.066309 -0.002192 -0.000214 0.004640 -0.000473 0.459790 11 H -0.055676 -0.002690 -0.000262 -0.000272 0.004096 0.445976 12 H 0.409170 -0.033368 -0.005610 -0.007451 0.008465 -0.033096 13 H 0.441481 -0.039634 -0.005142 0.007654 -0.007208 -0.050865 7 8 9 10 11 12 1 C -0.028944 0.022839 -0.032932 -0.066309 -0.055676 0.409170 2 C 0.005560 -0.000648 0.005140 -0.002192 -0.002690 -0.033368 3 H -0.000603 0.000021 -0.000017 -0.000214 -0.000262 -0.005610 4 H -0.000731 -0.000000 0.000104 0.004640 -0.000272 -0.007451 5 H -0.000689 0.000019 0.000026 -0.000473 0.004096 0.008465 6 C 0.257123 -0.054844 -0.010235 0.459790 0.445976 -0.033096 7 N 6.625398 0.399202 0.382281 -0.106407 -0.046437 -0.011884 8 H 0.399202 0.477430 -0.048436 -0.000090 -0.007956 -0.000063 9 H 0.382281 -0.048436 0.492997 -0.002934 0.009147 0.006554 10 H -0.106407 -0.000090 -0.002934 0.681263 -0.052647 -0.008987 11 H -0.046437 -0.007956 0.009147 -0.052647 0.614860 0.009382 12 H -0.011884 -0.000063 0.006554 -0.008987 0.009382 0.627392 13 H 0.002212 0.000002 0.000422 0.009751 -0.008981 -0.043086 13 1 C 0.441481 2 C -0.039634 3 H -0.005142 4 H 0.007654 5 H -0.007208 6 C -0.050865 7 N 0.002212 8 H 0.000002 9 H 0.000422 10 H 0.009751 11 H -0.008981 12 H -0.043086 13 H 0.582972 Mulliken charges: 1 1 C -0.047495 2 C -0.427769 3 H 0.114743 4 H 0.110414 5 H 0.111784 6 C -0.165282 7 N -0.476079 8 H 0.212526 9 H 0.197883 10 H 0.084811 11 H 0.091461 12 H 0.082583 13 H 0.110421 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145508 2 C -0.090828 6 C 0.010990 7 N -0.065670 APT charges: 1 1 C 0.097031 2 C 0.079166 3 H -0.027509 4 H -0.026212 5 H -0.026427 6 C 0.363250 7 N -0.477825 8 H 0.124991 9 H 0.126849 10 H -0.102650 11 H -0.044026 12 H -0.053748 13 H -0.032890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010394 2 C -0.000982 6 C 0.216574 7 N -0.225985 Electronic spatial extent (au): = 404.0934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0114 Y= 0.6315 Z= 1.0864 Tot= 1.2566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1637 YY= -27.8195 ZZ= -28.1643 XY= 1.9502 XZ= 2.6644 YZ= -1.6633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5521 YY= -0.1037 ZZ= -0.4484 XY= 1.9502 XZ= 2.6644 YZ= -1.6633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9983 YYY= -0.2018 ZZZ= 1.2684 XYY= 2.0054 XXY= 3.4700 XXZ= 5.2990 XZZ= -0.0842 YZZ= 0.3295 YYZ= 0.7608 XYZ= -3.2440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.5844 YYYY= -88.0267 ZZZZ= -56.0202 XXXY= 16.0953 XXXZ= 12.4948 YYYX= 1.8344 YYYZ= -3.1322 ZZZX= 3.4143 ZZZY= -1.9552 XXYY= -80.7363 XXZZ= -82.3504 YYZZ= -22.0272 XXYZ= -7.1786 YYXZ= 2.6871 ZZXY= -0.5206 N-N= 1.310942243592D+02 E-N=-6.671653750459D+02 KE= 1.737126240401D+02 Exact polarizability: 54.986 -0.906 46.246 -0.186 0.635 43.624 Approx polarizability: 63.590 -0.839 63.838 -0.193 -0.031 62.247 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 --- -4.3289 -0.0009 -0.0008 0.0006 0.1795 7.9463 Low frequencies --- 124.8783 220.4931 244.5663 Diagonal vibrational polarizability: 9.0794557 14.1153795 8.7217449 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 -- 124.8783 220.4930 244.5661 Red. masses -- 2.1417 1.0771 1.2226 Frc consts -- 0.0197 0.0309 0.0431 IR Inten -- 2.6212 14.1863 13.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.15 0.02 0.03 -0.05 0.03 0.05 0.07 2 6 -0.00 0.02 -0.14 -0.00 -0.03 0.02 -0.01 -0.04 -0.01 3 1 -0.00 0.01 -0.04 0.03 -0.10 0.47 0.05 -0.08 -0.39 4 1 -0.10 0.25 -0.29 0.18 0.29 -0.14 -0.24 -0.32 0.12 5 1 0.10 -0.18 -0.33 -0.24 -0.32 -0.19 0.11 0.18 0.16 6 6 0.00 -0.02 0.17 0.01 0.03 -0.01 0.02 0.06 -0.05 7 7 -0.00 0.03 -0.16 -0.01 -0.00 0.01 -0.02 -0.02 -0.03 8 1 -0.01 0.04 -0.07 0.04 -0.06 0.45 0.06 -0.11 0.43 9 1 0.10 -0.18 -0.34 -0.24 -0.32 -0.19 -0.28 -0.36 -0.23 10 1 0.13 -0.18 0.29 -0.01 -0.00 0.01 0.07 0.14 -0.09 11 1 -0.14 0.13 0.31 0.04 0.06 0.01 0.01 -0.01 -0.11 12 1 -0.12 0.08 0.25 0.06 0.01 -0.07 0.06 0.13 0.15 13 1 0.12 -0.12 0.23 0.00 0.05 -0.06 0.06 -0.05 0.13 4 5 6 A A A Frequencies -- 282.5535 452.2650 760.6145 Red. masses -- 1.9930 3.3941 1.0782 Frc consts -- 0.0937 0.4090 0.3675 IR Inten -- 13.9715 7.2560 5.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 -0.01 -0.14 0.06 0.01 -0.00 -0.01 0.07 2 6 -0.09 -0.11 -0.02 -0.26 0.01 0.01 -0.00 -0.00 0.02 3 1 0.10 -0.32 0.03 -0.11 -0.14 -0.01 -0.01 0.01 -0.11 4 1 -0.22 -0.09 -0.04 -0.38 -0.04 0.02 -0.22 0.16 -0.11 5 1 -0.29 -0.20 -0.06 -0.39 -0.02 0.01 0.21 -0.13 -0.14 6 6 0.08 0.11 0.05 0.12 -0.11 -0.03 0.00 -0.00 0.03 7 7 -0.04 -0.13 -0.00 0.29 0.05 -0.00 -0.00 0.01 -0.00 8 1 0.07 -0.26 -0.52 0.10 0.25 0.28 0.02 -0.02 -0.03 9 1 0.08 0.18 0.21 0.32 -0.04 -0.07 0.04 -0.08 -0.08 10 1 0.18 0.08 0.08 0.15 -0.09 -0.05 0.08 0.30 -0.15 11 1 0.18 0.16 0.08 0.17 -0.11 -0.03 -0.10 -0.27 -0.20 12 1 0.09 0.11 -0.06 -0.24 0.06 0.02 0.06 -0.42 -0.32 13 1 0.12 0.21 -0.03 -0.26 -0.00 0.03 -0.08 0.46 -0.22 7 8 9 A A A Frequencies -- 830.9237 871.2253 912.2299 Red. masses -- 1.2260 1.7682 1.2348 Frc consts -- 0.4987 0.7908 0.6054 IR Inten -- 110.4884 3.0789 29.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.02 -0.14 -0.00 0.00 -0.02 0.00 2 6 0.03 -0.00 0.02 -0.12 -0.04 0.02 -0.02 -0.01 -0.06 3 1 0.09 -0.06 -0.09 -0.51 0.39 -0.03 -0.14 0.09 0.19 4 1 -0.16 0.07 -0.05 0.09 0.16 -0.07 0.39 -0.16 0.09 5 1 0.13 -0.09 -0.08 0.33 0.02 -0.02 -0.22 0.18 0.15 6 6 -0.05 -0.01 -0.04 0.04 0.16 -0.02 -0.02 0.04 0.08 7 7 0.03 -0.07 -0.07 0.06 -0.02 -0.01 0.03 -0.05 -0.06 8 1 -0.24 0.26 0.45 0.24 -0.21 0.00 -0.10 0.12 0.23 9 1 -0.19 0.45 0.41 -0.19 0.09 0.13 -0.02 0.17 0.14 10 1 0.11 -0.21 0.10 0.08 -0.04 0.10 0.17 0.34 -0.10 11 1 -0.09 0.16 0.12 0.04 0.31 0.11 -0.13 -0.25 -0.16 12 1 0.12 -0.04 -0.06 0.24 -0.12 -0.02 -0.26 -0.07 -0.01 13 1 -0.11 0.12 -0.03 0.01 -0.09 -0.03 0.42 0.06 -0.00 10 11 12 A A A Frequencies -- 1022.5660 1050.0308 1077.9699 Red. masses -- 2.9291 1.3077 2.7430 Frc consts -- 1.8045 0.8495 1.8780 IR Inten -- 4.9422 0.6893 12.9008 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.04 -0.01 -0.04 0.10 -0.02 -0.13 0.00 0.02 2 6 -0.20 0.10 0.02 0.00 -0.10 0.02 0.04 -0.09 -0.02 3 1 -0.25 0.14 0.00 -0.29 0.22 -0.03 -0.11 0.07 0.04 4 1 -0.24 0.14 -0.01 0.20 0.09 -0.06 0.25 -0.06 -0.01 5 1 -0.19 0.11 0.02 0.38 -0.03 -0.00 0.15 -0.00 0.03 6 6 0.09 -0.13 -0.01 -0.05 -0.02 0.02 0.28 -0.06 -0.02 7 7 -0.14 0.04 0.00 0.01 -0.04 0.00 -0.18 0.10 0.00 8 1 -0.32 0.23 0.08 -0.28 0.28 0.04 -0.24 0.17 0.10 9 1 0.01 0.06 -0.01 0.39 -0.14 -0.15 -0.22 0.18 0.07 10 1 0.05 -0.12 -0.02 -0.09 0.09 -0.05 0.54 -0.02 0.00 11 1 0.12 -0.14 -0.02 0.35 -0.05 -0.05 0.35 0.03 0.03 12 1 0.46 -0.01 -0.01 0.29 0.22 0.04 -0.31 -0.09 -0.03 13 1 0.44 -0.04 -0.00 0.05 0.03 0.03 -0.22 0.01 0.01 13 14 15 A A A Frequencies -- 1157.0687 1238.6865 1295.3001 Red. masses -- 1.7246 1.5306 1.2681 Frc consts -- 1.3604 1.3837 1.2536 IR Inten -- 3.8997 0.2253 2.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.10 -0.01 -0.08 0.13 -0.05 -0.05 -0.03 2 6 -0.02 -0.06 -0.06 0.01 0.05 -0.10 0.02 0.03 0.07 3 1 -0.21 0.13 0.12 0.11 -0.08 0.18 0.11 -0.06 -0.12 4 1 0.36 -0.07 0.00 0.13 -0.23 0.08 -0.20 0.07 0.01 5 1 0.05 0.14 0.11 -0.33 0.16 0.07 0.06 -0.15 -0.09 6 6 -0.04 -0.10 -0.11 -0.03 0.07 -0.07 -0.04 0.03 -0.07 7 7 0.03 0.04 0.05 -0.01 -0.04 0.02 0.00 -0.01 0.05 8 1 0.19 -0.17 -0.17 -0.22 0.20 0.01 -0.14 0.13 -0.05 9 1 -0.15 -0.08 -0.02 0.30 -0.13 -0.11 0.19 -0.15 -0.11 10 1 0.18 -0.36 0.07 -0.02 -0.08 0.03 0.52 -0.05 0.03 11 1 -0.42 0.11 0.11 0.40 0.28 0.07 -0.01 0.19 0.06 12 1 0.06 -0.06 -0.08 0.25 -0.28 -0.10 -0.23 -0.01 0.02 13 1 0.24 0.35 -0.02 -0.19 0.18 -0.05 0.62 0.01 -0.00 16 17 18 A A A Frequencies -- 1331.4202 1357.3929 1413.0075 Red. masses -- 1.0781 1.3693 1.2801 Frc consts -- 1.1260 1.4865 1.5059 IR Inten -- 2.8572 0.4011 0.4521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.14 -0.02 0.01 0.06 -0.00 -0.00 2 6 0.01 0.02 -0.03 0.02 0.05 -0.01 -0.13 0.05 0.01 3 1 0.04 -0.02 0.01 0.17 -0.12 0.02 0.33 -0.41 -0.04 4 1 0.05 -0.06 0.02 0.01 -0.11 0.07 0.51 -0.08 0.15 5 1 -0.09 0.02 -0.00 -0.02 -0.05 -0.07 0.50 -0.05 -0.17 6 6 -0.02 0.01 0.04 -0.01 -0.06 0.04 -0.05 -0.01 0.01 7 7 -0.00 -0.00 0.03 0.01 0.05 -0.04 0.00 0.01 -0.00 8 1 -0.04 0.04 -0.02 0.22 -0.19 0.01 0.04 -0.04 -0.02 9 1 0.08 -0.07 -0.04 -0.25 0.13 0.09 -0.05 0.01 0.01 10 1 0.59 0.12 0.02 -0.06 0.04 -0.03 0.17 0.07 -0.02 11 1 -0.41 -0.10 -0.02 0.33 -0.10 -0.02 0.19 0.04 0.02 12 1 0.50 0.15 0.03 0.62 0.07 -0.01 -0.13 -0.03 0.00 13 1 -0.34 -0.15 0.00 0.45 0.08 0.02 -0.14 -0.03 -0.01 19 20 21 A A A Frequencies -- 1428.3887 1492.5152 1500.4671 Red. masses -- 1.3959 1.0547 1.0396 Frc consts -- 1.6781 1.3843 1.3790 IR Inten -- 11.4070 1.2272 7.8305 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.00 0.02 -0.06 -0.01 -0.00 0.00 -0.02 2 6 0.04 -0.03 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.05 3 1 -0.16 0.17 0.03 -0.13 0.14 0.06 0.04 -0.10 0.69 4 1 -0.19 0.10 -0.11 -0.04 -0.31 0.18 -0.44 -0.15 0.00 5 1 -0.18 0.09 0.14 0.01 -0.24 -0.22 0.45 0.25 0.11 6 6 -0.14 -0.06 0.02 -0.00 0.01 0.00 0.00 0.01 0.00 7 7 0.02 0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.19 -0.15 -0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.00 9 1 -0.22 0.05 0.04 -0.01 0.01 0.01 0.01 -0.01 -0.00 10 1 0.48 0.13 -0.04 0.03 -0.13 0.08 0.03 -0.02 0.02 11 1 0.60 0.03 0.02 0.04 -0.12 -0.10 -0.03 -0.03 -0.03 12 1 -0.16 -0.02 0.01 -0.10 0.40 0.40 -0.03 0.02 -0.01 13 1 -0.20 -0.03 -0.00 -0.10 0.48 -0.32 0.04 -0.04 0.00 22 23 24 A A A Frequencies -- 1504.1745 1519.4178 1659.6282 Red. masses -- 1.0731 1.0891 1.0887 Frc consts -- 1.4305 1.4814 1.7668 IR Inten -- 2.9523 4.6111 34.1901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.04 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 3 1 0.20 -0.24 -0.10 0.08 -0.09 0.00 -0.01 0.01 0.00 4 1 0.07 0.46 -0.26 -0.01 0.19 -0.12 -0.00 -0.00 0.00 5 1 -0.01 0.36 0.33 0.00 0.17 0.15 0.01 -0.01 -0.00 6 6 0.00 0.04 0.00 0.02 -0.07 -0.00 -0.01 -0.01 -0.02 7 7 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.07 0.02 -0.02 8 1 0.00 -0.01 0.01 -0.02 0.02 0.00 0.35 -0.41 0.44 9 1 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.67 0.23 0.03 10 1 0.04 -0.29 0.20 -0.09 0.48 -0.33 0.05 -0.01 -0.02 11 1 0.05 -0.25 -0.24 -0.13 0.42 0.40 -0.03 0.03 0.02 12 1 0.02 0.17 0.18 0.02 0.21 0.21 -0.02 0.00 -0.01 13 1 0.01 0.21 -0.14 -0.00 0.25 -0.17 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 2936.6613 3002.1011 3019.0583 Red. masses -- 1.0735 1.0687 1.0368 Frc consts -- 5.4544 5.6748 5.5677 IR Inten -- 76.9979 17.7692 28.7817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.06 -0.04 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 -0.03 -0.00 3 1 0.00 0.01 0.00 0.04 0.04 0.01 -0.33 -0.33 -0.03 4 1 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.06 0.30 0.54 5 1 0.00 -0.01 0.01 -0.01 0.06 -0.07 -0.07 0.39 -0.46 6 6 0.00 -0.05 -0.06 0.00 -0.01 0.01 -0.00 0.00 -0.01 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.08 0.51 0.84 0.00 -0.01 -0.00 -0.00 0.02 0.03 11 1 -0.01 0.06 -0.11 -0.02 0.15 -0.18 0.01 -0.07 0.08 12 1 -0.01 0.03 -0.03 0.09 -0.60 0.69 -0.00 0.01 -0.01 13 1 0.01 -0.04 -0.06 0.02 -0.13 -0.25 0.01 -0.03 -0.05 28 29 30 A A A Frequencies -- 3032.2770 3050.0818 3077.8935 Red. masses -- 1.0813 1.0978 1.1024 Frc consts -- 5.8580 6.0170 6.1529 IR Inten -- 39.8198 10.7308 66.6605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 0.00 -0.02 -0.07 0.00 -0.00 -0.04 2 6 -0.01 -0.00 -0.00 0.00 0.00 0.04 0.00 0.01 -0.08 3 1 0.08 0.08 0.01 -0.04 -0.05 0.01 -0.05 -0.05 -0.02 4 1 0.00 -0.02 -0.03 0.04 -0.17 -0.29 -0.07 0.30 0.51 5 1 0.01 -0.06 0.07 -0.04 0.20 -0.23 0.09 -0.43 0.48 6 6 -0.00 0.04 -0.06 -0.00 0.02 -0.03 -0.00 0.00 -0.01 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 10 1 -0.00 0.04 0.04 -0.01 0.06 0.08 -0.00 0.03 0.05 11 1 0.06 -0.55 0.66 0.03 -0.24 0.28 0.01 -0.08 0.10 12 1 0.01 -0.06 0.08 0.03 -0.19 0.20 0.02 -0.15 0.17 13 1 0.04 -0.22 -0.39 -0.06 0.38 0.64 -0.04 0.19 0.32 31 32 33 A A A Frequencies -- 3084.9181 3488.0252 3564.6616 Red. masses -- 1.1003 1.0495 1.0927 Frc consts -- 6.1692 7.5234 8.1805 IR Inten -- 37.6951 0.8681 0.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.04 -0.08 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 1 0.63 0.60 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.05 0.16 0.32 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.05 0.18 -0.23 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.04 0.01 -0.04 -0.03 -0.06 0.04 8 1 -0.00 -0.00 0.00 0.46 0.43 -0.04 0.58 0.52 -0.00 9 1 -0.00 -0.00 -0.00 0.10 -0.50 0.58 -0.10 0.38 -0.49 10 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 12 1 -0.00 0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 0.07 0.11 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 71.190867 486.899286 519.937801 X 0.999955 0.003631 0.008803 Y -0.003264 0.999142 -0.041285 Z -0.008945 0.041254 0.999109 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.21664 0.17789 0.16659 Rotational constants (GHZ): 25.35074 3.70660 3.47107 Zero-point vibrational energy 317031.1 (Joules/Mol) 75.77225 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.67 317.24 351.88 406.53 650.71 (Kelvin) 1094.35 1195.51 1253.50 1312.50 1471.24 1510.76 1550.96 1664.76 1782.19 1863.65 1915.62 1952.99 2033.00 2055.13 2147.40 2158.84 2164.17 2186.10 2387.83 4225.20 4319.35 4343.75 4362.77 4388.39 4428.40 4438.51 5018.49 5128.75 Zero-point correction= 0.120751 (Hartree/Particle) Thermal correction to Energy= 0.126463 Thermal correction to Enthalpy= 0.127407 Thermal correction to Gibbs Free Energy= 0.092819 Sum of electronic and zero-point Energies= -174.428599 Sum of electronic and thermal Energies= -174.422887 Sum of electronic and thermal Enthalpies= -174.421943 Sum of electronic and thermal Free Energies= -174.456531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.356 19.212 72.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.403 Vibrational 77.579 13.251 10.243 Vibration 1 0.610 1.928 3.023 Vibration 2 0.647 1.810 1.955 Vibration 3 0.660 1.772 1.769 Vibration 4 0.682 1.706 1.518 Vibration 5 0.811 1.356 0.789 Q Log10(Q) Ln(Q) Total Bot 0.202331D-42 -42.693937 -98.306422 Total V=0 0.703903D+13 12.847513 29.582491 Vib (Bot) 0.235921D-54 -54.627233 -125.783851 Vib (Bot) 1 0.163457D+01 0.213403 0.491378 Vib (Bot) 2 0.896911D+00 -0.047251 -0.108799 Vib (Bot) 3 0.800067D+00 -0.096873 -0.223059 Vib (Bot) 4 0.679523D+00 -0.167796 -0.386364 Vib (Bot) 5 0.378476D+00 -0.421962 -0.971603 Vib (V=0) 0.820761D+01 0.914217 2.105062 Vib (V=0) 1 0.220933D+01 0.344261 0.792689 Vib (V=0) 2 0.152686D+01 0.183800 0.423216 Vib (V=0) 3 0.144346D+01 0.159403 0.367040 Vib (V=0) 4 0.134365D+01 0.128287 0.295393 Vib (V=0) 5 0.112709D+01 0.051959 0.119641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.480566D+05 4.681753 10.780135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010539 -0.000016063 -0.000011695 2 6 0.000000516 0.000031049 -0.000014134 3 1 0.000003309 -0.000013981 0.000014940 4 1 0.000001741 -0.000004358 0.000000489 5 1 0.000000184 -0.000008079 0.000012395 6 6 0.000028588 0.000018345 0.000011873 7 7 -0.000013618 -0.000009766 -0.000017940 8 1 -0.000001492 0.000003047 -0.000007810 9 1 0.000001270 -0.000000674 0.000006439 10 1 -0.000003202 -0.000003929 0.000001819 11 1 0.000004387 0.000000540 -0.000001980 12 1 -0.000006202 0.000000555 0.000005377 13 1 -0.000004942 0.000003315 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031049 RMS 0.000010753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018577 RMS 0.000006717 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 --- 0.00196 0.00220 0.00291 0.02937 0.03439 Eigenvalues --- 0.03886 0.04507 0.04539 0.04562 0.04968 Eigenvalues --- 0.06924 0.08227 0.10159 0.12073 0.12893 Eigenvalues --- 0.13285 0.14625 0.15841 0.16228 0.18367 Eigenvalues --- 0.23764 0.27847 0.29525 0.30436 0.31992 Eigenvalues --- 0.32371 0.32833 0.33092 0.33359 0.34106 Eigenvalues --- 0.35465 0.44325 0.44733 Angle between quadratic step and forces= 77.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037548 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88914 0.00001 0.00000 0.00003 0.00003 2.88917 R2 2.88399 -0.00001 0.00000 -0.00006 -0.00006 2.88394 R3 2.07249 -0.00000 0.00000 -0.00001 -0.00001 2.07248 R4 2.06675 -0.00001 0.00000 -0.00002 -0.00002 2.06673 R5 2.06380 0.00001 0.00000 0.00003 0.00003 2.06383 R6 2.06668 -0.00000 0.00000 -0.00002 -0.00002 2.06666 R7 2.06666 0.00001 0.00000 0.00004 0.00004 2.06670 R8 2.77429 0.00002 0.00000 0.00006 0.00006 2.77435 R9 2.08151 -0.00000 0.00000 -0.00001 -0.00001 2.08151 R10 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06837 R11 1.91737 0.00000 0.00000 0.00001 0.00001 1.91738 R12 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A1 1.97098 0.00001 0.00000 -0.00000 -0.00000 1.97098 A2 1.91131 -0.00001 0.00000 -0.00008 -0.00008 1.91123 A3 1.92646 0.00000 0.00000 0.00004 0.00004 1.92650 A4 1.90184 -0.00000 0.00000 -0.00001 -0.00001 1.90183 A5 1.89423 -0.00000 0.00000 0.00001 0.00001 1.89424 A6 1.85525 0.00000 0.00000 0.00004 0.00004 1.85530 A7 1.94158 0.00002 0.00000 0.00010 0.00010 1.94168 A8 1.94511 -0.00000 0.00000 0.00002 0.00002 1.94514 A9 1.94085 0.00001 0.00000 0.00005 0.00005 1.94089 A10 1.87792 -0.00000 0.00000 0.00003 0.00003 1.87796 A11 1.87769 -0.00002 0.00000 -0.00018 -0.00018 1.87752 A12 1.87749 -0.00000 0.00000 -0.00004 -0.00004 1.87745 A13 1.93651 0.00002 0.00000 0.00006 0.00006 1.93657 A14 1.90316 -0.00000 0.00000 0.00005 0.00005 1.90321 A15 1.90574 -0.00001 0.00000 -0.00006 -0.00006 1.90567 A16 1.97797 -0.00000 0.00000 0.00001 0.00001 1.97797 A17 1.87674 -0.00001 0.00000 -0.00004 -0.00004 1.87670 A18 1.86103 0.00000 0.00000 -0.00002 -0.00002 1.86101 A19 1.93534 0.00001 0.00000 0.00004 0.00004 1.93538 A20 1.92927 -0.00001 0.00000 -0.00009 -0.00009 1.92918 A21 1.86335 -0.00000 0.00000 -0.00001 -0.00001 1.86334 D1 -3.13865 -0.00000 0.00000 -0.00083 -0.00083 -3.13948 D2 -1.04285 0.00000 0.00000 -0.00070 -0.00070 -1.04355 D3 1.05191 0.00000 0.00000 -0.00070 -0.00070 1.05120 D4 -1.01597 -0.00001 0.00000 -0.00090 -0.00090 -1.01686 D5 1.07983 -0.00000 0.00000 -0.00077 -0.00077 1.07906 D6 -3.10860 -0.00000 0.00000 -0.00077 -0.00077 -3.10937 D7 1.02072 -0.00000 0.00000 -0.00087 -0.00087 1.01985 D8 3.11652 0.00000 0.00000 -0.00074 -0.00074 3.11578 D9 -1.07191 0.00000 0.00000 -0.00075 -0.00075 -1.07265 D10 -3.11851 -0.00000 0.00000 -0.00030 -0.00030 -3.11881 D11 0.97418 -0.00001 0.00000 -0.00039 -0.00039 0.97379 D12 -1.05300 -0.00000 0.00000 -0.00036 -0.00036 -1.05335 D13 1.03665 0.00000 0.00000 -0.00019 -0.00019 1.03647 D14 -1.15384 -0.00000 0.00000 -0.00028 -0.00028 -1.15411 D15 3.10217 0.00000 0.00000 -0.00024 -0.00024 3.10193 D16 -0.97662 0.00000 0.00000 -0.00024 -0.00024 -0.97686 D17 3.11607 -0.00000 0.00000 -0.00033 -0.00033 3.11574 D18 1.08889 0.00000 0.00000 -0.00029 -0.00029 1.08860 D19 3.08280 -0.00000 0.00000 0.00039 0.00039 3.08319 D20 -1.13734 -0.00000 0.00000 0.00035 0.00035 -1.13699 D21 -1.05243 0.00000 0.00000 0.00051 0.00051 -1.05192 D22 1.01062 0.00000 0.00000 0.00047 0.00047 1.01109 D23 0.99981 0.00000 0.00000 0.00046 0.00046 1.00028 D24 3.06286 0.00000 0.00000 0.00042 0.00042 3.06328 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001040 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.531595D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5261 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4681 -DE/DX = 0.0 ! ! R9 R(6,10) 1.1015 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0945 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0146 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0157 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9288 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.5101 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.3779 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.9675 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.5313 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.2982 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2444 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4469 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.2023 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.597 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5837 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5724 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.9538 -DE/DX = 0.0 ! ! A14 A(1,6,10) 109.0433 -DE/DX = 0.0 ! ! A15 A(1,6,11) 109.1907 -DE/DX = 0.0 ! ! A16 A(7,6,10) 113.3292 -DE/DX = 0.0 ! ! A17 A(7,6,11) 107.5295 -DE/DX = 0.0 ! ! A18 A(10,6,11) 106.6294 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.8867 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.5392 -DE/DX = 0.0 ! ! A21 A(8,7,9) 106.7621 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.8313 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.7507 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2699 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -58.2106 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) 61.8699 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) -178.1094 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 58.4832 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 178.5637 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -61.4157 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.6777 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 55.8163 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.3323 -DE/DX = 0.0 ! ! D13 D(12,1,6,7) 59.3959 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -66.1101 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 177.7413 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -55.9565 -DE/DX = 0.0 ! ! D17 D(13,1,6,10) 178.5376 -DE/DX = 0.0 ! ! D18 D(13,1,6,11) 62.3889 -DE/DX = 0.0 ! ! D19 D(1,6,7,8) 176.6316 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -65.1647 -DE/DX = 0.0 ! ! D21 D(10,6,7,8) -60.2996 -DE/DX = 0.0 ! ! D22 D(10,6,7,9) 57.9041 -DE/DX = 0.0 ! ! D23 D(11,6,7,8) 57.2852 -DE/DX = 0.0 ! ! D24 D(11,6,7,9) 175.4889 -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 0.494401D+00 0.125664D+01 0.419171D+01 x -0.272085D+00 -0.691570D+00 -0.230683D+01 y 0.390600D+00 0.992805D+00 0.331164D+01 z 0.133545D+00 0.339437D+00 0.113224D+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 0.482854D+02 0.715516D+01 0.796119D+01 aniso 0.104854D+02 0.155378D+01 0.172881D+01 xx 0.472115D+02 0.699603D+01 0.778413D+01 yx -0.223504D+00 -0.331199D-01 -0.368508D-01 yy 0.435030D+02 0.644648D+01 0.717268D+01 zx 0.272327D+01 0.403547D+00 0.449007D+00 zy 0.146991D+00 0.217818D-01 0.242355D-01 zz 0.541417D+02 0.802297D+01 0.892675D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00486120 0.02058632 0.00025117 6 1.56931265 -2.27349887 0.77888773 1 3.47051607 -2.18142415 -0.01874367 1 1.75892188 -2.39783669 2.83309183 1 0.70229860 -4.03175871 0.12475624 6 -2.67720615 -0.03047776 1.08348257 7 -4.13265848 2.17496191 0.23827302 1 -5.93944884 2.08606087 0.87381998 1 -3.37643585 3.79170714 0.94426765 1 -2.56717687 -0.20086551 3.15509049 1 -3.65504318 -1.72077301 0.40163559 1 0.94246743 1.75457351 0.62560616 1 -0.13299869 0.14004117 -2.05905694 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.494401D+00 0.125664D+01 0.419171D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.494401D+00 0.125664D+01 0.419171D+01 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 0.482854D+02 0.715516D+01 0.796119D+01 aniso 0.104854D+02 0.155378D+01 0.172881D+01 xx 0.510974D+02 0.757185D+01 0.842482D+01 yx -0.489556D+01 -0.725448D+00 -0.807169D+00 yy 0.489090D+02 0.724756D+01 0.806400D+01 zx -0.252257D+00 -0.373806D-01 -0.415915D-01 zy -0.160256D+01 -0.237475D+00 -0.264227D+00 zz 0.448499D+02 0.664606D+01 0.739474D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C3H9N1\ESSELMAN\18-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H9N\\0,1\C,0.0016970145,0.0047646652,-0.0099864055\C,-0 .0062510094,-0.0019391083,1.5188448339\H,1.0088870836,0.0337718017,1.9 20013021\H,-0.5505952688,0.8577565484,1.9196702463\H,-0.4836594883,-0. 9056620031,1.9079335306\C,-1.3999493968,-0.0401986561,-0.6120511402\N, 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CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 9 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.3 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:32:14 2026.