Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/483253/Gau-21788.inp" -scrdir="/scratch/webmo-13362/483253/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21789. 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 29-Apr-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ----- C2H7N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.45721 B2 1.45721 B3 1.09522 B4 1.09695 B5 1.10744 B6 1.01795 B7 1.09522 B8 1.10744 B9 1.09695 A1 112.74149 A2 109.64119 A3 109.25069 A4 114.42823 A5 109.09051 A6 109.64119 A7 114.42823 A8 109.25069 D1 176.63138 D2 -65.60454 D3 54.79127 D4 121.355 D5 -176.63138 D6 -54.79127 D7 65.60454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4572 estimate D2E/DX2 ! ! R2 R(1,8) 1.0952 estimate D2E/DX2 ! ! R3 R(1,9) 1.1074 estimate D2E/DX2 ! ! R4 R(1,10) 1.097 estimate D2E/DX2 ! ! R5 R(2,3) 1.4572 estimate D2E/DX2 ! ! R6 R(2,7) 1.0179 estimate D2E/DX2 ! ! R7 R(3,4) 1.0952 estimate D2E/DX2 ! ! R8 R(3,5) 1.097 estimate D2E/DX2 ! ! R9 R(3,6) 1.1074 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.6412 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.4282 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.2507 estimate D2E/DX2 ! ! A4 A(8,1,9) 108.2624 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.6604 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.3716 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.7415 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.0905 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.0905 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.6412 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.2507 estimate D2E/DX2 ! ! A12 A(2,3,6) 114.4282 estimate D2E/DX2 ! ! A13 A(4,3,5) 107.6604 estimate D2E/DX2 ! ! A14 A(4,3,6) 108.2624 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.3716 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -176.6314 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -55.2764 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -54.7913 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 66.5637 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 65.6045 estimate D2E/DX2 ! ! D6 D(10,1,2,7) -173.0405 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 176.6314 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -65.6045 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 54.7913 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 55.2764 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 173.0405 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -66.5637 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= 46 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 7 0 0.000000 0.000000 1.457206 3 6 0 1.343921 0.000000 2.020524 4 1 0 1.285376 0.060610 3.112494 5 1 0 1.842826 -0.943154 1.765845 6 1 0 1.991031 0.823837 1.661422 7 1 0 -0.500547 0.821478 1.790137 8 1 0 -1.029710 0.060610 -0.368134 9 1 0 0.581341 0.823837 -0.457984 10 1 0 0.427743 -0.943154 -0.361668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457206 0.000000 3 C 2.426652 1.457206 0.000000 4 H 3.368008 2.096626 1.095216 0.000000 5 H 2.720985 2.093037 1.096953 1.769676 0.000000 6 H 2.720889 2.164398 1.107436 1.784958 1.776268 7 H 2.032231 1.017947 2.032231 2.348844 2.933583 8 H 1.095216 2.096626 3.368008 4.180238 3.716567 9 H 1.107436 2.164398 2.720889 3.718398 3.107896 10 H 1.096953 2.093037 2.720985 3.716567 2.555146 6 7 8 9 10 6 H 0.000000 7 H 2.494902 0.000000 8 H 3.718398 2.348844 0.000000 9 H 2.545408 2.494902 1.784958 0.000000 10 H 3.107896 2.933583 1.769676 1.776268 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027079 -0.222157 1.213326 2 7 0 0.027079 0.584868 -0.000000 3 6 0 0.027079 -0.222157 -1.213326 4 1 0 -0.033531 0.431341 -2.090119 5 1 0 0.970233 -0.778610 -1.277573 6 1 0 -0.796758 -0.959843 -1.272704 7 1 0 -0.794398 1.186026 0.000000 8 1 0 -0.033531 0.431341 2.090119 9 1 0 -0.796758 -0.959843 1.272704 10 1 0 0.970233 -0.778610 1.277573 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5230492 9.2874035 8.2031633 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 34 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9622277054 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 59 RedAO= T EigKep= 7.60D-03 NBF= 34 25 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 34 25 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2453756. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -135.162855392 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31369 -10.19713 -10.19712 -0.89170 -0.69487 Alpha occ. eigenvalues -- -0.62292 -0.48333 -0.43579 -0.42993 -0.38250 Alpha occ. eigenvalues -- -0.36079 -0.35778 -0.21514 Alpha virt. eigenvalues -- 0.08675 0.13293 0.15139 0.15607 0.17102 Alpha virt. eigenvalues -- 0.18886 0.19291 0.21158 0.26807 0.52141 Alpha virt. eigenvalues -- 0.53459 0.58005 0.58856 0.59136 0.73176 Alpha virt. eigenvalues -- 0.75118 0.81612 0.82867 0.85634 0.89786 Alpha virt. eigenvalues -- 0.91971 0.93051 0.95254 0.97718 0.97787 Alpha virt. eigenvalues -- 1.02832 1.37901 1.39510 1.46912 1.52440 Alpha virt. eigenvalues -- 1.81809 1.87818 2.00154 2.04434 2.05819 Alpha virt. eigenvalues -- 2.11818 2.21621 2.23905 2.32709 2.44353 Alpha virt. eigenvalues -- 2.49190 2.63610 2.75178 3.87641 4.23313 Alpha virt. eigenvalues -- 4.29163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950393 0.336724 -0.061090 0.005709 -0.003371 -0.005851 2 N 0.336724 6.791274 0.336724 -0.033419 -0.043488 -0.050750 3 C -0.061090 0.336724 4.950393 0.380256 0.382667 0.357619 4 H 0.005709 -0.033419 0.380256 0.569745 -0.026067 -0.039408 5 H -0.003371 -0.043488 0.382667 -0.026067 0.576453 -0.048368 6 H -0.005851 -0.050750 0.357619 -0.039408 -0.048368 0.662363 7 H -0.043079 0.314253 -0.043079 -0.003650 0.006543 -0.004410 8 H 0.380256 -0.033419 0.005709 -0.000246 0.000028 -0.000209 9 H 0.357619 -0.050750 -0.005851 -0.000209 -0.002014 0.014359 10 H 0.382667 -0.043488 -0.003371 0.000028 0.006868 -0.002014 7 8 9 10 1 C -0.043079 0.380256 0.357619 0.382667 2 N 0.314253 -0.033419 -0.050750 -0.043488 3 C -0.043079 0.005709 -0.005851 -0.003371 4 H -0.003650 -0.000246 -0.000209 0.000028 5 H 0.006543 0.000028 -0.002014 0.006868 6 H -0.004410 -0.000209 0.014359 -0.002014 7 H 0.480685 -0.003650 -0.004410 0.006543 8 H -0.003650 0.569745 -0.039408 -0.026067 9 H -0.004410 -0.039408 0.662363 -0.048368 10 H 0.006543 -0.026067 -0.048368 0.576453 Mulliken charges: 1 1 C -0.299977 2 N -0.523661 3 C -0.299977 4 H 0.147262 5 H 0.150749 6 H 0.116669 7 H 0.294255 8 H 0.147262 9 H 0.116669 10 H 0.150749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114703 2 N -0.229406 3 C 0.114703 Electronic spatial extent (au): = 204.5936 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9620 Y= -0.3632 Z= 0.0000 Tot= 1.0283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6155 YY= -21.1296 ZZ= -19.5669 XY= -2.1172 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1781 YY= -0.6923 ZZ= 0.8704 XY= -2.1172 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5858 YYY= 1.9049 ZZZ= 0.0000 XYY= -2.1245 XXY= 0.2110 XXZ= 0.0000 XZZ= 0.3107 YZZ= 1.9214 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.7407 YYYY= -57.1001 ZZZZ= -177.5296 XXXY= -0.7320 XXXZ= 0.0000 YYYX= -1.6899 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4113 XXZZ= -37.1794 YYZZ= -38.8487 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.2617 N-N= 8.396222770538D+01 E-N=-4.810502609926D+02 KE= 1.338204155757D+02 Symmetry A' KE= 9.204764250766D+01 Symmetry A" KE= 4.177277306807D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012412 -0.000017925 0.000028130 2 7 -0.000002298 0.000059757 0.000001529 3 6 -0.000030741 -0.000017925 0.000000573 4 1 -0.000001187 -0.000001601 -0.000002140 5 1 0.000010195 -0.000002851 -0.000003318 6 1 -0.000005037 0.000008469 -0.000000135 7 1 0.000034789 -0.000031942 -0.000023139 8 1 0.000001515 -0.000001601 0.000001922 9 1 -0.000001823 0.000008469 0.000004698 10 1 0.000007001 -0.000002851 -0.000008119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059757 RMS 0.000017640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050445 RMS 0.000012263 Search for a local minimum. Step number 1 out of a maximum of 46 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 --- 0.00935 0.00935 0.02916 0.06988 0.06988 Eigenvalues --- 0.07605 0.07605 0.11087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23422 Eigenvalues --- 0.32873 0.32873 0.34021 0.34021 0.34217 Eigenvalues --- 0.34217 0.37316 0.37316 0.44667 RFO step: Lambda=-3.99466376D-08 EMin= 9.35053634D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023537 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.29D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75372 -0.00003 0.00000 -0.00007 -0.00007 2.75365 R2 2.06966 -0.00000 0.00000 -0.00001 -0.00001 2.06965 R3 2.09275 0.00000 0.00000 0.00001 0.00001 2.09276 R4 2.07294 0.00001 0.00000 0.00002 0.00002 2.07296 R5 2.75372 -0.00003 0.00000 -0.00007 -0.00007 2.75365 R6 1.92364 -0.00005 0.00000 -0.00011 -0.00011 1.92353 R7 2.06966 -0.00000 0.00000 -0.00001 -0.00001 2.06965 R8 2.07294 0.00001 0.00000 0.00002 0.00002 2.07296 R9 2.09275 0.00000 0.00000 0.00001 0.00001 2.09276 A1 1.91360 -0.00000 0.00000 -0.00001 -0.00001 1.91359 A2 1.99715 -0.00001 0.00000 -0.00009 -0.00009 1.99706 A3 1.90678 0.00001 0.00000 0.00009 0.00009 1.90688 A4 1.88954 0.00000 0.00000 -0.00001 -0.00001 1.88952 A5 1.87903 -0.00000 0.00000 0.00002 0.00002 1.87905 A6 1.87399 0.00000 0.00000 0.00001 0.00001 1.87400 A7 1.96771 0.00002 0.00000 0.00007 0.00007 1.96778 A8 1.90399 -0.00001 0.00000 -0.00003 -0.00003 1.90396 A9 1.90399 -0.00001 0.00000 -0.00003 -0.00003 1.90396 A10 1.91360 -0.00000 0.00000 -0.00001 -0.00001 1.91359 A11 1.90678 0.00001 0.00000 0.00009 0.00009 1.90688 A12 1.99715 -0.00001 0.00000 -0.00009 -0.00009 1.99706 A13 1.87903 -0.00000 0.00000 0.00002 0.00002 1.87905 A14 1.88954 0.00000 0.00000 -0.00001 -0.00001 1.88952 A15 1.87399 0.00000 0.00000 0.00001 0.00001 1.87400 D1 -3.08280 -0.00000 0.00000 -0.00039 -0.00039 -3.08319 D2 -0.96475 -0.00000 0.00000 -0.00040 -0.00040 -0.96516 D3 -0.95629 -0.00001 0.00000 -0.00048 -0.00048 -0.95677 D4 1.16176 -0.00001 0.00000 -0.00049 -0.00049 1.16126 D5 1.14502 -0.00001 0.00000 -0.00046 -0.00046 1.14456 D6 -3.02013 -0.00001 0.00000 -0.00047 -0.00047 -3.02060 D7 3.08280 0.00000 0.00000 0.00039 0.00039 3.08319 D8 -1.14502 0.00001 0.00000 0.00046 0.00046 -1.14456 D9 0.95629 0.00001 0.00000 0.00048 0.00048 0.95677 D10 0.96475 0.00000 0.00000 0.00040 0.00040 0.96516 D11 3.02013 0.00001 0.00000 0.00047 0.00047 3.02060 D12 -1.16176 0.00001 0.00000 0.00049 0.00049 -1.16126 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.997326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4572 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1074 -DE/DX = 0.0 ! ! R4 R(1,10) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4572 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0179 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,5) 1.097 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1074 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6412 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.4282 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2507 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2624 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6604 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.3716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7415 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.0905 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.0905 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.6412 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.2507 -DE/DX = 0.0 ! ! A12 A(2,3,6) 114.4282 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.6604 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.2624 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.3716 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.6314 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -55.2764 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -54.7913 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 66.5637 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.6045 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -173.0405 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.6314 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.6045 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 54.7913 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 55.2764 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 173.0405 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -66.5637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 7 0 -0.000000 -0.000000 1.457206 3 6 0 1.343921 -0.000000 2.020524 4 1 0 1.285376 0.060610 3.112494 5 1 0 1.842826 -0.943154 1.765845 6 1 0 1.991031 0.823837 1.661422 7 1 0 -0.500547 0.821478 1.790137 8 1 0 -1.029710 0.060610 -0.368134 9 1 0 0.581341 0.823837 -0.457984 10 1 0 0.427743 -0.943154 -0.361668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457206 0.000000 3 C 2.426652 1.457206 0.000000 4 H 3.368008 2.096626 1.095216 0.000000 5 H 2.720985 2.093037 1.096953 1.769676 0.000000 6 H 2.720889 2.164398 1.107436 1.784958 1.776268 7 H 2.032231 1.017947 2.032231 2.348844 2.933583 8 H 1.095216 2.096626 3.368008 4.180238 3.716567 9 H 1.107436 2.164398 2.720889 3.718398 3.107896 10 H 1.096953 2.093037 2.720985 3.716567 2.555146 6 7 8 9 10 6 H 0.000000 7 H 2.494902 0.000000 8 H 3.718398 2.348844 0.000000 9 H 2.545408 2.494902 1.784958 0.000000 10 H 3.107896 2.933583 1.769676 1.776268 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027079 -0.222157 1.213326 2 7 0 0.027079 0.584868 -0.000000 3 6 0 0.027079 -0.222157 -1.213326 4 1 0 -0.033531 0.431341 -2.090119 5 1 0 0.970233 -0.778610 -1.277573 6 1 0 -0.796758 -0.959843 -1.272704 7 1 0 -0.794398 1.186026 -0.000000 8 1 0 -0.033531 0.431341 2.090119 9 1 0 -0.796758 -0.959843 1.272704 10 1 0 0.970233 -0.778610 1.277573 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5230492 9.2874035 8.2031633 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.45720608 B2=1.45720608 B3=1.09521612 B4=1.09695346 B5=1.10743624 B6=1.01794699 B7=1.09521612 B8=1.10743624 B9=1.09695346 A1=112.7414914 A2=109.6411923 A3=109.2506892 A4=114.4282266 A5=109.09051143 A6=109.6411923 A7=114.4282266 A8=109.2506892 D1=176.6313758 D2=-65.60453561 D3=54.79127105 D4=121.35500429 D5=-176.6313758 D6=-54.79127105 D7=65.60453561 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C2H7N1\JZHOU\29-Apr-2020\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H7N\\0,1\C,0.,0.,0.\N, 0.,0.,1.457206079\C,1.3439205313,0.,2.0205240729\H,1.2853758093,0.0606 10185,3.1124935198\H,1.8428261548,-0.9431536813,1.7658454281\H,1.99103 12361,0.823837493,1.6614216397\H,-0.5005470412,0.8214776694,1.79013725 \H,-1.029709851,0.0606101851,-0.3681336443\H,0.5813414102,0.823837493, -0.4579836095\H,0.427743463,-0.9431536813,-0.3616677524\\Version=ES64L -G16RevC.01\State=1-A'\HF=-135.1628554\RMSD=1.939e-09\RMSF=1.764e-05\D ipole=0.1189779,0.3784902,-0.0791363\Quadrupole=-0.1583441,-0.132444,0 .2907881,-1.310656,0.5357524,0.8717627\PG=CS [SG(H1N1),X(C2H6)]\\@ The archive entry for this job was punched. PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 29 20:26:42 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/483253/Gau-21789.chk" ----- C2H7N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.457206079 C,0,1.3439205313,0.,2.0205240729 H,0,1.2853758093,0.060610185,3.1124935198 H,0,1.8428261548,-0.9431536813,1.7658454281 H,0,1.9910312361,0.823837493,1.6614216397 H,0,-0.5005470412,0.8214776694,1.79013725 H,0,-1.029709851,0.0606101851,-0.3681336443 H,0,0.5813414102,0.823837493,-0.4579836095 H,0,0.427743463,-0.9431536813,-0.3616677524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4572 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1074 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4572 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0952 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.097 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1074 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.6412 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.4282 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.2507 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 108.2624 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.6604 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.3716 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7415 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.0905 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 109.0905 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.6412 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.2507 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 114.4282 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.6604 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.2624 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 107.3716 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -176.6314 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -55.2764 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -54.7913 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 66.5637 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 65.6045 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -173.0405 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 176.6314 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -65.6045 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 54.7913 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 55.2764 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 173.0405 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -66.5637 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 -0.000000 0.000000 -0.000000 2 7 0 -0.000000 0.000000 1.457206 3 6 0 1.343921 -0.000000 2.020524 4 1 0 1.285376 0.060610 3.112494 5 1 0 1.842826 -0.943154 1.765845 6 1 0 1.991031 0.823837 1.661422 7 1 0 -0.500547 0.821478 1.790137 8 1 0 -1.029710 0.060610 -0.368134 9 1 0 0.581341 0.823837 -0.457984 10 1 0 0.427743 -0.943154 -0.361668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457206 0.000000 3 C 2.426652 1.457206 0.000000 4 H 3.368008 2.096626 1.095216 0.000000 5 H 2.720985 2.093037 1.096953 1.769676 0.000000 6 H 2.720889 2.164398 1.107436 1.784958 1.776268 7 H 2.032231 1.017947 2.032231 2.348844 2.933583 8 H 1.095216 2.096626 3.368008 4.180238 3.716567 9 H 1.107436 2.164398 2.720889 3.718398 3.107896 10 H 1.096953 2.093037 2.720985 3.716567 2.555146 6 7 8 9 10 6 H 0.000000 7 H 2.494902 0.000000 8 H 3.718398 2.348844 0.000000 9 H 2.545408 2.494902 1.784958 0.000000 10 H 3.107896 2.933583 1.769676 1.776268 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027079 -0.222157 1.213326 2 7 0 0.027079 0.584868 0.000000 3 6 0 0.027079 -0.222157 -1.213326 4 1 0 -0.033531 0.431341 -2.090119 5 1 0 0.970233 -0.778610 -1.277573 6 1 0 -0.796758 -0.959843 -1.272704 7 1 0 -0.794398 1.186026 -0.000000 8 1 0 -0.033531 0.431341 2.090119 9 1 0 -0.796758 -0.959843 1.272704 10 1 0 0.970233 -0.778610 1.277573 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5230492 9.2874035 8.2031633 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 34 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9622277054 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 59 RedAO= T EigKep= 7.60D-03 NBF= 34 25 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 34 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/483253/Gau-21789.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=2453756. 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) = -135.162855392 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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 symmetry-blocked form, NReq=2459906. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.85D-15 4.76D-09 XBig12= 1.74D+01 2.35D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.85D-15 4.76D-09 XBig12= 6.98D-01 2.25D-01. 21 vectors produced by pass 2 Test12= 2.85D-15 4.76D-09 XBig12= 1.33D-02 2.57D-02. 21 vectors produced by pass 3 Test12= 2.85D-15 4.76D-09 XBig12= 2.61D-05 9.20D-04. 21 vectors produced by pass 4 Test12= 2.85D-15 4.76D-09 XBig12= 3.15D-08 3.48D-05. 10 vectors produced by pass 5 Test12= 2.85D-15 4.76D-09 XBig12= 1.63D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 2.85D-15 4.76D-09 XBig12= 1.30D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 118 with 21 vectors. Isotropic polarizability for W= 0.000000 30.03 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31369 -10.19713 -10.19712 -0.89170 -0.69487 Alpha occ. eigenvalues -- -0.62292 -0.48333 -0.43579 -0.42993 -0.38250 Alpha occ. eigenvalues -- -0.36079 -0.35778 -0.21514 Alpha virt. eigenvalues -- 0.08675 0.13293 0.15139 0.15607 0.17102 Alpha virt. eigenvalues -- 0.18886 0.19291 0.21158 0.26807 0.52141 Alpha virt. eigenvalues -- 0.53459 0.58005 0.58856 0.59136 0.73176 Alpha virt. eigenvalues -- 0.75118 0.81612 0.82867 0.85634 0.89786 Alpha virt. eigenvalues -- 0.91971 0.93051 0.95254 0.97718 0.97787 Alpha virt. eigenvalues -- 1.02832 1.37901 1.39510 1.46912 1.52440 Alpha virt. eigenvalues -- 1.81809 1.87818 2.00154 2.04434 2.05819 Alpha virt. eigenvalues -- 2.11818 2.21621 2.23905 2.32709 2.44353 Alpha virt. eigenvalues -- 2.49190 2.63610 2.75178 3.87641 4.23313 Alpha virt. eigenvalues -- 4.29163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950393 0.336724 -0.061090 0.005709 -0.003371 -0.005851 2 N 0.336724 6.791274 0.336724 -0.033419 -0.043488 -0.050750 3 C -0.061090 0.336724 4.950393 0.380256 0.382667 0.357619 4 H 0.005709 -0.033419 0.380256 0.569745 -0.026067 -0.039408 5 H -0.003371 -0.043488 0.382667 -0.026067 0.576453 -0.048368 6 H -0.005851 -0.050750 0.357619 -0.039408 -0.048368 0.662363 7 H -0.043079 0.314253 -0.043079 -0.003650 0.006543 -0.004410 8 H 0.380256 -0.033419 0.005709 -0.000246 0.000028 -0.000209 9 H 0.357619 -0.050750 -0.005851 -0.000209 -0.002014 0.014359 10 H 0.382667 -0.043488 -0.003371 0.000028 0.006868 -0.002014 7 8 9 10 1 C -0.043079 0.380256 0.357619 0.382667 2 N 0.314253 -0.033419 -0.050750 -0.043488 3 C -0.043079 0.005709 -0.005851 -0.003371 4 H -0.003650 -0.000246 -0.000209 0.000028 5 H 0.006543 0.000028 -0.002014 0.006868 6 H -0.004410 -0.000209 0.014359 -0.002014 7 H 0.480685 -0.003650 -0.004410 0.006543 8 H -0.003650 0.569745 -0.039408 -0.026067 9 H -0.004410 -0.039408 0.662363 -0.048368 10 H 0.006543 -0.026067 -0.048368 0.576453 Mulliken charges: 1 1 C -0.299977 2 N -0.523661 3 C -0.299977 4 H 0.147262 5 H 0.150749 6 H 0.116669 7 H 0.294255 8 H 0.147262 9 H 0.116669 10 H 0.150749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114703 2 N -0.229406 3 C 0.114703 APT charges: 1 1 C 0.374107 2 N -0.496913 3 C 0.374107 4 H -0.033702 5 H -0.032604 6 H -0.108446 7 H 0.098204 8 H -0.033702 9 H -0.108446 10 H -0.032604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.199354 2 N -0.398709 3 C 0.199354 Electronic spatial extent (au): = 204.5936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9620 Y= -0.3632 Z= 0.0000 Tot= 1.0283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6155 YY= -21.1296 ZZ= -19.5669 XY= -2.1172 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1781 YY= -0.6923 ZZ= 0.8704 XY= -2.1172 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5858 YYY= 1.9049 ZZZ= 0.0000 XYY= -2.1245 XXY= 0.2110 XXZ= 0.0000 XZZ= 0.3107 YZZ= 1.9214 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.7407 YYYY= -57.1001 ZZZZ= -177.5296 XXXY= -0.7320 XXXZ= 0.0000 YYYX= -1.6899 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4113 XXZZ= -37.1794 YYZZ= -38.8487 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.2617 N-N= 8.396222770538D+01 E-N=-4.810502609940D+02 KE= 1.338204155670D+02 Symmetry A' KE= 9.204764250503D+01 Symmetry A" KE= 4.177277306195D+01 Exact polarizability: 27.235 -0.979 28.766 -0.000 0.000 34.092 Approx polarizability: 36.137 -1.087 38.543 -0.000 -0.000 39.509 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2295 -4.9012 -0.0013 -0.0004 0.0010 5.6987 Low frequencies --- 245.5919 272.7513 386.9363 Diagonal vibrational polarizability: 1.9130737 6.5432864 1.5900929 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 -- 245.5918 272.7512 386.9362 Red. masses -- 1.0328 1.2088 2.1679 Frc consts -- 0.0367 0.0530 0.1912 IR Inten -- 0.2013 2.7752 6.0771 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.04 0.01 0.01 0.00 -0.07 -0.17 2 7 -0.00 -0.00 -0.00 -0.11 -0.01 0.00 -0.00 0.19 0.00 3 6 -0.03 0.00 -0.00 0.04 0.01 -0.01 0.00 -0.07 0.17 4 1 0.37 0.02 -0.02 0.47 0.04 -0.02 0.06 -0.34 -0.04 5 1 -0.21 -0.32 0.20 -0.06 -0.20 0.28 -0.02 -0.13 0.39 6 1 -0.27 0.28 -0.16 -0.10 0.19 -0.29 -0.01 -0.06 0.38 7 1 -0.00 -0.00 0.01 -0.16 -0.09 0.00 -0.14 0.01 -0.00 8 1 -0.37 -0.02 -0.02 0.47 0.04 0.02 0.06 -0.34 0.04 9 1 0.27 -0.28 -0.16 -0.10 0.19 0.29 -0.01 -0.06 -0.38 10 1 0.21 0.32 0.20 -0.06 -0.20 -0.28 -0.02 -0.13 -0.39 4 5 6 A' A' A" Frequencies -- 796.7918 955.2880 1045.7024 Red. masses -- 1.3349 2.1272 1.1841 Frc consts -- 0.4993 1.1437 0.7628 IR Inten -- 124.8599 1.2094 9.9912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 -0.02 -0.07 0.18 0.05 -0.07 -0.01 2 7 -0.07 -0.10 -0.00 -0.02 0.15 -0.00 -0.00 0.00 -0.04 3 6 0.00 0.02 0.07 -0.02 -0.07 -0.18 -0.05 0.07 -0.01 4 1 0.04 0.01 0.07 0.07 -0.31 -0.37 0.12 -0.26 -0.27 5 1 0.07 0.12 0.16 0.05 0.01 0.10 0.05 0.18 0.44 6 1 0.10 -0.09 -0.04 0.10 -0.19 -0.11 0.14 -0.15 0.07 7 1 0.56 0.72 -0.00 0.23 0.49 -0.00 0.00 0.00 0.35 8 1 0.04 0.01 -0.07 0.07 -0.31 0.37 -0.12 0.26 -0.27 9 1 0.10 -0.09 0.04 0.10 -0.19 0.11 -0.14 0.15 0.07 10 1 0.07 0.12 -0.16 0.05 0.01 -0.10 -0.05 -0.18 0.44 7 8 9 A" A" A' Frequencies -- 1112.2623 1182.9869 1202.9530 Red. masses -- 1.3158 3.4787 1.4722 Frc consts -- 0.9591 2.8683 1.2552 IR Inten -- 0.0556 33.1941 6.9028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.02 -0.05 0.08 -0.20 0.09 0.06 0.04 2 7 0.00 -0.00 -0.05 -0.00 -0.00 0.33 -0.10 -0.07 -0.00 3 6 0.07 0.09 0.02 0.05 -0.08 -0.20 0.09 0.06 -0.04 4 1 -0.16 -0.19 -0.18 -0.07 -0.25 -0.31 -0.16 -0.21 -0.22 5 1 -0.11 -0.20 -0.06 -0.05 -0.24 -0.10 -0.13 -0.29 -0.14 6 1 -0.10 0.24 0.50 -0.02 -0.00 0.18 -0.10 0.21 0.43 7 1 -0.00 -0.00 -0.22 0.00 0.00 0.51 0.05 0.11 -0.00 8 1 0.16 0.19 -0.18 0.07 0.25 -0.31 -0.16 -0.21 0.22 9 1 0.10 -0.24 0.50 0.02 0.00 0.18 -0.10 0.21 -0.43 10 1 0.11 0.20 -0.06 0.05 0.24 -0.10 -0.13 -0.29 0.14 10 11 12 A' A" A' Frequencies -- 1284.2827 1466.6997 1496.3787 Red. masses -- 1.6964 1.1622 1.1777 Frc consts -- 1.6485 1.4730 1.5537 IR Inten -- 0.2962 3.2742 1.1291 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.03 -0.02 0.04 -0.07 0.02 -0.04 0.08 2 7 -0.09 0.13 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 3 6 0.07 -0.11 0.03 0.02 -0.04 -0.07 0.02 -0.04 -0.08 4 1 -0.12 0.20 0.27 -0.10 0.35 0.25 -0.22 0.35 0.24 5 1 0.01 -0.14 -0.44 0.10 0.08 0.37 0.05 -0.03 0.45 6 1 -0.15 0.17 -0.17 -0.12 0.11 0.32 -0.08 0.05 0.23 7 1 0.07 0.33 0.00 0.00 -0.00 0.15 0.02 0.04 -0.00 8 1 -0.12 0.20 -0.27 0.10 -0.35 0.25 -0.22 0.35 -0.24 9 1 -0.15 0.17 0.17 0.12 -0.11 0.32 -0.08 0.05 -0.23 10 1 0.01 -0.14 0.44 -0.10 -0.08 0.37 0.05 -0.03 -0.45 13 14 15 A" A" A' Frequencies -- 1500.0545 1512.8424 1525.6978 Red. masses -- 1.2003 1.0487 1.0651 Frc consts -- 1.5913 1.4141 1.4607 IR Inten -- 6.2778 6.0208 8.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.04 0.02 0.03 0.01 -0.03 -0.02 0.03 2 7 0.00 -0.00 -0.08 0.00 -0.00 -0.03 -0.02 -0.00 -0.00 3 6 0.06 -0.02 0.04 -0.02 -0.03 0.01 -0.03 -0.02 -0.03 4 1 -0.29 -0.11 -0.01 0.41 -0.02 -0.02 0.47 0.15 0.07 5 1 0.03 -0.04 -0.04 0.14 0.25 -0.33 0.08 0.17 -0.20 6 1 -0.13 0.20 -0.24 -0.11 0.10 0.26 -0.02 -0.04 0.42 7 1 0.00 -0.00 0.74 0.00 -0.00 0.32 0.01 0.04 0.00 8 1 0.29 0.11 -0.01 -0.41 0.02 -0.02 0.47 0.15 -0.07 9 1 0.13 -0.20 -0.24 0.11 -0.10 0.26 -0.02 -0.04 -0.42 10 1 -0.03 0.04 -0.04 -0.14 -0.25 -0.33 0.08 0.17 0.20 16 17 18 A" A' A" Frequencies -- 1544.1333 1547.9587 2939.0415 Red. masses -- 1.0557 1.0421 1.0612 Frc consts -- 1.4831 1.4712 5.4007 IR Inten -- 11.0700 0.7263 45.9000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.01 -0.03 -0.00 0.03 0.03 -0.01 2 7 0.00 -0.00 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.00 3 6 0.01 0.03 -0.00 0.01 -0.03 0.00 -0.03 -0.03 -0.01 4 1 0.11 0.19 0.13 -0.05 -0.17 -0.11 -0.01 -0.07 0.09 5 1 -0.21 -0.35 -0.12 0.25 0.39 0.06 -0.11 0.05 0.01 6 1 0.27 -0.29 0.14 -0.32 0.36 -0.03 0.52 0.45 0.01 7 1 0.00 -0.00 0.39 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 8 1 -0.11 -0.19 0.13 -0.05 -0.17 0.11 0.01 0.07 0.09 9 1 -0.27 0.29 0.14 -0.32 0.36 0.03 -0.52 -0.45 0.01 10 1 0.21 0.35 -0.12 0.25 0.39 -0.06 0.11 -0.05 0.01 19 20 21 A' A" A' Frequencies -- 2946.2443 3067.9769 3069.2647 Red. masses -- 1.0626 1.0733 1.0710 Frc consts -- 5.4343 5.9519 5.9445 IR Inten -- 161.0675 28.3051 54.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.05 0.00 0.02 -0.05 0.00 -0.03 2 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.04 -0.03 -0.01 -0.05 -0.00 0.02 -0.05 0.00 0.03 4 1 -0.01 -0.06 0.08 -0.03 0.22 -0.28 -0.03 0.22 -0.28 5 1 -0.08 0.03 0.01 0.51 -0.30 -0.02 0.51 -0.30 -0.03 6 1 0.52 0.46 0.03 0.10 0.09 0.00 0.07 0.07 0.01 7 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 8 1 -0.01 -0.06 -0.08 0.03 -0.22 -0.28 -0.03 0.22 0.28 9 1 0.52 0.46 -0.03 -0.10 -0.09 0.00 0.07 0.07 -0.01 10 1 -0.08 0.03 -0.01 -0.51 0.30 -0.02 0.51 -0.30 0.03 22 23 24 A" A' A' Frequencies -- 3116.2647 3116.9569 3494.6845 Red. masses -- 1.1023 1.1018 1.0742 Frc consts -- 6.3067 6.3068 7.7294 IR Inten -- 28.5622 41.8247 1.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 -0.03 0.05 0.04 -0.00 0.00 0.00 2 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.05 0.00 3 6 -0.03 0.05 -0.04 -0.03 0.05 -0.04 -0.00 0.00 -0.00 4 1 0.03 -0.37 0.48 0.03 -0.37 0.48 0.00 -0.00 0.01 5 1 0.31 -0.17 -0.02 0.32 -0.17 -0.02 0.02 -0.01 0.00 6 1 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.01 -0.03 0.01 -0.00 0.79 -0.61 -0.00 8 1 -0.03 0.37 0.48 0.03 -0.37 -0.48 0.00 -0.00 -0.01 9 1 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 10 1 -0.31 0.17 -0.02 0.32 -0.17 0.02 0.02 -0.01 -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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.276414 194.321396 220.005520 X 0.000000 -0.125939 0.992038 Y -0.000000 0.992038 0.125939 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.65685 0.44573 0.39369 Rotational constants (GHZ): 34.52305 9.28740 8.20316 Zero-point vibrational energy 244216.1 (Joules/Mol) 58.36905 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 353.35 392.43 556.71 1146.41 1374.45 (Kelvin) 1504.53 1600.30 1702.05 1730.78 1847.80 2110.25 2152.96 2158.24 2176.64 2195.14 2221.66 2227.17 4228.63 4238.99 4414.13 4415.99 4483.61 4484.61 5028.07 Zero-point correction= 0.093017 (Hartree/Particle) Thermal correction to Energy= 0.097377 Thermal correction to Enthalpy= 0.098321 Thermal correction to Gibbs Free Energy= 0.067592 Sum of electronic and zero-point Energies= -135.069838 Sum of electronic and thermal Energies= -135.065479 Sum of electronic and thermal Enthalpies= -135.064534 Sum of electronic and thermal Free Energies= -135.095264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.105 13.716 64.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.329 Vibrational 59.327 7.755 5.004 Vibration 1 0.660 1.770 1.762 Vibration 2 0.676 1.724 1.579 Vibration 3 0.755 1.498 1.012 Q Log10(Q) Ln(Q) Total Bot 0.812804D-31 -31.090014 -71.587404 Total V=0 0.495221D+12 11.694799 26.928270 Vib (Bot) 0.404018D-42 -42.393600 -97.614870 Vib (Bot) 1 0.796346D+00 -0.098898 -0.227721 Vib (Bot) 2 0.707565D+00 -0.150234 -0.345926 Vib (Bot) 3 0.464995D+00 -0.332551 -0.765728 Vib (V=0) 0.246158D+01 0.391214 0.900803 Vib (V=0) 1 0.144030D+01 0.158453 0.364853 Vib (V=0) 2 0.136640D+01 0.135578 0.312179 Vib (V=0) 3 0.118280D+01 0.072913 0.167888 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118880D+08 7.075110 16.291042 Rotational 0.169229D+05 4.228476 9.736425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012412 -0.000017922 0.000028126 2 7 -0.000002302 0.000059758 0.000001531 3 6 -0.000030738 -0.000017922 0.000000575 4 1 -0.000001187 -0.000001602 -0.000002141 5 1 0.000010195 -0.000002852 -0.000003318 6 1 -0.000005038 0.000008468 -0.000000134 7 1 0.000034790 -0.000031943 -0.000023140 8 1 0.000001516 -0.000001602 0.000001922 9 1 -0.000001824 0.000008468 0.000004698 10 1 0.000007001 -0.000002852 -0.000008119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059758 RMS 0.000017640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050447 RMS 0.000012263 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 --- 0.00392 0.00414 0.02204 0.06426 0.06446 Eigenvalues --- 0.06575 0.06588 0.10664 0.12961 0.13752 Eigenvalues --- 0.15754 0.16786 0.17265 0.18473 0.24336 Eigenvalues --- 0.30580 0.30812 0.33393 0.33625 0.33911 Eigenvalues --- 0.34023 0.36897 0.37728 0.43664 Angle between quadratic step and forces= 75.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053768 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.17D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75372 -0.00003 0.00000 -0.00009 -0.00009 2.75363 R2 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 R3 2.09275 0.00000 0.00000 0.00002 0.00002 2.09277 R4 2.07294 0.00001 0.00000 0.00001 0.00001 2.07296 R5 2.75372 -0.00003 0.00000 -0.00009 -0.00009 2.75363 R6 1.92364 -0.00005 0.00000 -0.00011 -0.00011 1.92353 R7 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 R8 2.07294 0.00001 0.00000 0.00001 0.00001 2.07296 R9 2.09275 0.00000 0.00000 0.00002 0.00002 2.09277 A1 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A2 1.99715 -0.00001 0.00000 -0.00003 -0.00003 1.99712 A3 1.90678 0.00001 0.00000 0.00005 0.00005 1.90684 A4 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A5 1.87903 -0.00000 0.00000 0.00002 0.00002 1.87904 A6 1.87399 0.00000 0.00000 -0.00001 -0.00001 1.87398 A7 1.96771 0.00002 0.00000 0.00008 0.00008 1.96779 A8 1.90399 -0.00001 0.00000 -0.00004 -0.00004 1.90395 A9 1.90399 -0.00001 0.00000 -0.00004 -0.00004 1.90395 A10 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A11 1.90678 0.00001 0.00000 0.00005 0.00005 1.90684 A12 1.99715 -0.00001 0.00000 -0.00003 -0.00003 1.99712 A13 1.87903 -0.00000 0.00000 0.00002 0.00002 1.87904 A14 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A15 1.87399 0.00000 0.00000 -0.00001 -0.00001 1.87398 D1 -3.08280 -0.00000 0.00000 -0.00094 -0.00094 -3.08373 D2 -0.96475 -0.00000 0.00000 -0.00095 -0.00095 -0.96571 D3 -0.95629 -0.00001 0.00000 -0.00099 -0.00099 -0.95728 D4 1.16176 -0.00001 0.00000 -0.00101 -0.00101 1.16075 D5 1.14502 -0.00001 0.00000 -0.00099 -0.00099 1.14403 D6 -3.02013 -0.00001 0.00000 -0.00100 -0.00100 -3.02113 D7 3.08280 0.00000 0.00000 0.00094 0.00094 3.08373 D8 -1.14502 0.00001 0.00000 0.00099 0.00099 -1.14403 D9 0.95629 0.00001 0.00000 0.00099 0.00099 0.95728 D10 0.96475 0.00000 0.00000 0.00095 0.00095 0.96571 D11 3.02013 0.00001 0.00000 0.00100 0.00100 3.02113 D12 -1.16176 0.00001 0.00000 0.00101 0.00101 -1.16075 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-3.222614D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4572 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1074 -DE/DX = 0.0 ! ! R4 R(1,10) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4572 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0179 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,5) 1.097 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1074 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6412 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.4282 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2507 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2624 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6604 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.3716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7415 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.0905 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.0905 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.6412 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.2507 -DE/DX = 0.0 ! ! A12 A(2,3,6) 114.4282 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.6604 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.2624 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.3716 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.6314 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -55.2764 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -54.7913 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 66.5637 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 65.6045 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -173.0405 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.6314 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -65.6045 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 54.7913 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 55.2764 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 173.0405 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -66.5637 -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 0.404565D+00 0.102830D+01 0.343005D+01 x 0.118978D+00 0.302412D+00 0.100874D+01 y 0.378490D+00 0.962026D+00 0.320897D+01 z -0.791363D-01 -0.201144D+00 -0.670946D+00 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 0.300310D+02 0.445013D+01 0.495144D+01 aniso 0.646020D+01 0.957302D+00 0.106514D+01 xx 0.303996D+02 0.450476D+01 0.501222D+01 yx -0.814823D+00 -0.120744D+00 -0.134346D+00 yy 0.272350D+02 0.403581D+01 0.449044D+01 zx 0.245579D+01 0.363911D+00 0.404906D+00 zy 0.541967D+00 0.803112D-01 0.893583D-01 zz 0.324583D+02 0.480983D+01 0.535166D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 7 0.80983652 -2.57623692 -0.53865031 6 3.47882755 -2.98772050 -0.00000000 1 3.95669757 -4.97439362 -0.32902357 1 4.62202962 -1.84294964 -1.29602301 1 4.05540321 -2.48859360 1.94885619 1 -0.23984195 -3.79845647 0.51242021 1 -2.03605541 0.17236076 -0.32902357 1 0.40632748 0.64534110 1.94885619 1 0.95899409 1.30297415 -1.29602301 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.404565D+00 0.102830D+01 0.343005D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.404565D+00 0.102830D+01 0.343005D+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 0.300310D+02 0.445013D+01 0.495144D+01 aniso 0.646020D+01 0.957302D+00 0.106514D+01 xx 0.320246D+02 0.474555D+01 0.528014D+01 yx -0.240702D+01 -0.356684D+00 -0.396864D+00 yy 0.312891D+02 0.463657D+01 0.515888D+01 zx -0.148864D+00 -0.220593D-01 -0.245443D-01 zy -0.173333D+00 -0.256853D-01 -0.285788D-01 zz 0.267793D+02 0.396828D+01 0.441531D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C2H7N1\JZHOU\29-Apr-2020\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C2H7N\\0,1\C,0.,0.,0.\N,0.,0.,1.457206079\C,1.3439205313,0.,2.02052407 29\H,1.2853758093,0.060610185,3.1124935198\H,1.8428261548,-0.943153681 3,1.7658454281\H,1.9910312361,0.823837493,1.6614216397\H,-0.5005470412 ,0.8214776694,1.79013725\H,-1.029709851,0.0606101851,-0.3681336443\H,0 .5813414102,0.823837493,-0.4579836095\H,0.427743463,-0.9431536813,-0.3 616677524\\Version=ES64L-G16RevC.01\State=1-A'\HF=-135.1628554\RMSD=3. 513e-10\RMSF=1.764e-05\ZeroPoint=0.093017\Thermal=0.0973768\ETot=-135. 0654786\HTot=-135.0645344\GTot=-135.0952637\Dipole=0.1189779,0.3784902 ,-0.0791363\DipoleDeriv=0.2235326,0.0691117,-0.0724035,0.108259,0.3213 983,0.0087097,-0.0207077,-0.078191,0.577389,-0.5927328,-0.1700522,-0.0 036443,-0.2025121,-0.3022171,0.1346978,-0.0036443,0.1131076,-0.5957878 ,0.557705,0.0988291,0.1193641,0.0338175,0.3213983,-0.1032097,0.0676683 ,-0.0335123,0.2432167,0.0187666,0.0039297,0.0011266,-0.0191056,0.06681 83,-0.0203063,-0.0300737,-0.0062522,-0.1866912,-0.0272557,0.0642469,-0 .014392,0.0919837,-0.1219133,-0.0327829,0.0420754,-0.062218,0.051357,- 0.1732916,-0.100637,-0.043181,-0.1605076,-0.1372187,0.0482418,0.061562 2,0.0911852,-0.0148281,0.1542659,0.0680692,-0.0691485,0.1774699,0.0440 477,-0.1180414,-0.0691485,-0.0452752,0.0962973,-0.1456674,0.0072852,-0 .0989979,0.0113419,0.0668183,0.0254702,-0.0677976,-0.0012073,-0.022257 2,-0.045062,-0.123,0.1153109,-0.1065395,-0.1372187,0.1293804,0.0105677 ,0.0575635,-0.1430576,0.0297395,0.0822173,0.0659655,0.0657928,-0.12191 33,-0.0721598,0.0094981,-0.0352004,-0.0056381\Polar=30.3996024,-0.8148 228,27.2349856,2.4557943,0.5419669,32.4583449\Quadrupole=-0.1583441,-0 .132444,0.2907881,-1.310656,0.5357524,0.8717627\PG=CS [SG(H1N1),X(C2H6 )]\NImag=0\\0.60064322,-0.02322390,0.56465318,0.01469339,0.01644636,0. 48803605,-0.09140897,0.01949266,-0.01000465,0.47585780,0.01763530,-0.0 7649601,-0.02880278,-0.18920250,0.41456867,0.01462221,0.01627453,-0.22 454742,0.02454099,0.12584513,0.49643101,-0.00620871,-0.00785358,-0.007 13540,-0.20629754,0.03338096,-0.05816137,0.49438700,-0.00276976,-0.002 36097,0.00735462,-0.00747397,-0.07649601,-0.02426858,-0.02414555,0.564 65318,-0.04137696,-0.00028867,-0.02654316,-0.03353450,-0.00512990,-0.1 0965885,-0.02984499,0.01506070,0.59429227,-0.00619737,0.00111777,-0.00 107060,-0.00056972,-0.00465705,-0.03878569,-0.05281168,0.00196344,0.02 797376,0.05930875,0.00032696,0.00028595,0.00041385,0.00059408,-0.00072 331,0.00052793,0.00046056,-0.05181596,-0.01447887,-0.00027323,0.048802 82,-0.00382859,0.00079720,0.00118720,-0.00197354,-0.00231603,-0.012938 84,0.01975512,-0.01469192,-0.31098921,-0.01743992,0.01640342,0.3388551 4,0.00082720,0.00086739,0.00216768,-0.02498350,0.02935524,0.00861805,- 0.09454469,0.09101214,0.02564808,-0.00074067,0.00126180,0.00116699,0.1 1482795,-0.00038153,0.00040892,-0.00075921,0.00331739,0.00431638,0.001 26785,0.09708587,-0.24743834,-0.05522719,-0.00088095,0.00002742,-0.000 23748,-0.10753686,0.26409302,-0.00056282,0.00212579,0.00128408,-0.0080 2379,0.01184464,0.00364971,0.02907643,-0.05662207,-0.06758903,0.014153 50,-0.02912231,-0.00579902,-0.02698004,0.05993038,0.06555171,0.0010552 4,0.00018572,0.00666152,-0.03524187,-0.02489955,0.00100999,-0.11624426 ,-0.09213048,0.04368021,-0.00050413,-0.00213757,0.00222415,0.00936069, 0.00963227,-0.00485169,0.13918781,0.00097217,0.00134360,0.00035300,-0. 00567406,0.00640312,-0.00318587,-0.09017519,-0.18553385,0.06083153,0.0 0231564,0.00210234,-0.00054662,-0.01535682,-0.02267110,0.01160331,0.10 832603,0.19750482,-0.00228514,-0.00350236,0.00467003,-0.01047555,-0.01 075235,0.00455299,0.04244060,0.06020160,-0.08322900,0.01725622,0.02597 718,-0.01003683,-0.00453791,-0.00680922,0.00327244,-0.04546945,-0.0664 4127,0.08014614,0.00070743,-0.00116124,0.00226119,-0.12193698,0.137336 85,0.04122573,-0.02332364,0.03217064,0.01020825,0.00149601,-0.00021574 ,-0.00014650,-0.00538964,-0.00129772,-0.00335827,0.00077133,0.00003818 ,0.00094444,0.14615254,-0.00359340,-0.00304652,0.00836170,0.17834575,- 0.28156903,-0.11862393,-0.00910076,-0.00304652,0.00008163,0.00048803,0 .00012482,0.00059331,0.00146422,0.00138347,0.00109883,-0.00078149,0.00 151204,-0.00024760,-0.16594269,0.28162142,0.02028111,-0.03536920,-0.01 809695,0.04122573,-0.09134749,-0.08737660,-0.00781167,0.01474378,0.005 93412,0.00018856,0.00047588,0.00010080,-0.00476007,0.00067085,-0.00065 423,-0.00006866,-0.00075860,-0.00012562,-0.04844178,0.11037423,0.10554 281,-0.28942365,0.01430876,-0.07942320,0.00344112,0.00033568,-0.000292 35,0.00183032,-0.00030312,-0.00046370,-0.00003960,0.00002915,-0.000050 36,0.00016297,-0.00017175,0.00017337,0.00028186,0.00011585,0.00028125, 0.00029430,-0.00035852,-0.00065021,0.30951528,0.01353130,-0.05181596,0 .00517240,-0.00025724,-0.00072331,-0.00075198,-0.00025528,0.00028595,- 0.00046153,-0.00001027,0.00057790,-0.00003592,-0.00036244,0.00033648,- 0.00005247,0.00054795,0.00028154,0.00018012,-0.00052229,0.00012482,0.0 0001500,-0.01523381,0.04880282,-0.07120456,0.00386871,-0.07437723,-0.0 3710450,0.00519032,-0.01694968,0.00229428,-0.00133905,-0.00684049,-0.0 0211210,0.00002336,-0.00094602,0.00016622,0.00033303,0.00017534,-0.000 16796,-0.00028774,0.00000500,-0.00031515,-0.00067945,0.00130250,0.0874 3670,-0.00608914,0.08864861,-0.11886667,-0.09113668,0.04134139,0.00198 074,0.00029093,0.00512668,0.00256956,0.00330187,-0.00165039,0.00000598 ,0.00004570,0.00016561,0.00000946,-0.00015317,-0.00003206,0.00124140,- 0.00064638,0.00184302,-0.00030382,-0.00007376,0.00049378,-0.01555743,- 0.02478401,0.01094647,0.12139093,-0.09096177,-0.18553385,0.05964894,0. 00074475,0.00640312,0.00646453,0.00005026,0.00134360,-0.00103305,0.000 31015,0.00028154,0.00000439,-0.00010471,-0.00048617,-0.00013561,0.0013 3339,-0.00045634,0.00125977,0.00071439,0.00151204,0.00025805,0.0013993 0,0.00210234,-0.00192431,0.10315204,0.19750482,0.04258100,0.06169573,- 0.08060659,0.01661223,0.02712040,-0.03266962,0.00729626,0.00118263,0.0 0315570,-0.00028360,-0.00057498,0.00028088,-0.00060708,0.00001848,-0.0 0016147,-0.00244562,-0.00171672,0.00098882,-0.00051932,0.00081645,0.00 094952,-0.00408559,-0.00807071,0.00501648,-0.05292919,-0.07422012,0.09 794302,-0.09112772,0.08740311,0.03050869,-0.00084109,0.00042415,0.0020 9575,0.00064363,-0.00162521,-0.00063976,0.00005243,-0.00009172,0.00012 703,0.00047023,0.00038643,0.00040537,0.00009194,0.00008459,0.00000251, 0.00153247,-0.00044737,-0.00045680,-0.01050518,0.02734608,0.01006061,0 .00752985,-0.01663780,-0.00561910,0.09215344,0.08846461,-0.24743834,-0 .06818887,0.00011314,0.00431638,-0.00354961,0.00055270,0.00040892,0.00 064536,-0.00037354,0.00033648,0.00002965,-0.00059995,0.00002992,-0.000 67048,-0.00007626,-0.00048617,0.00013412,-0.00112036,0.00138347,0.0009 3750,-0.00012153,0.00002742,0.00090426,0.01000344,-0.02267110,-0.00625 118,-0.09684225,0.26409302,0.02708034,-0.06204809,-0.07100600,0.018737 59,-0.03165194,-0.02049270,0.00209074,-0.00162173,0.00146764,0.0001198 8,0.00035455,0.00028589,-0.00088192,0.00081250,0.00027048,-0.00057251, 0.00014899,-0.00024395,-0.00185860,-0.00177517,-0.00757634,-0.00292591 ,0.01009423,0.00396549,-0.00530532,0.00967742,0.00510327,-0.03648430,0 .07600924,0.08822622\\0.00001241,0.00001792,-0.00002813,0.00000230,-0. 00005976,-0.00000153,0.00003074,0.00001792,-0.00000057,0.00000119,0.00 000160,0.00000214,-0.00001019,0.00000285,0.00000332,0.00000504,-0.0000 0847,0.00000013,-0.00003479,0.00003194,0.00002314,-0.00000152,0.000001 60,-0.00000192,0.00000182,-0.00000847,-0.00000470,-0.00000700,0.000002 85,0.00000812\\\@ The archive entry for this job was punched. ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 29 20:27:45 2020.