Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/34741/Gau-15777.inp" -scrdir="/scratch/webmo-1704971/34741/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15778. 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). 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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 3-Apr-2023 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=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; ---------------- C6H7N aniline Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 Variables: B1 1.34449 B2 1.34223 B3 1.34165 B4 1.34165 B5 1.34449 B6 1.1038 B7 1.10394 B8 1.10391 B9 1.10394 B10 1.1038 B11 1.3779 B12 1.01952 B13 1.01952 A1 120.87569 A2 119.99823 A3 119.66522 A4 118.58649 A5 119.80075 A6 120.03778 A7 120.16737 A8 119.96397 A9 119.80075 A10 120.70613 A11 114.54672 A12 114.54672 D1 0.09721 D2 0.04706 D3 -0.23668 D4 -179.79001 D5 179.94021 D6 -179.97996 D7 -179.91555 D8 179.79001 D9 -179.83458 D10 155.48704 D11 24.10229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3445 estimate D2E/DX2 ! ! R2 R(1,6) 1.3445 estimate D2E/DX2 ! ! R3 R(1,12) 1.3779 estimate D2E/DX2 ! ! R4 R(2,3) 1.3422 estimate D2E/DX2 ! ! R5 R(2,11) 1.1038 estimate D2E/DX2 ! ! R6 R(3,4) 1.3417 estimate D2E/DX2 ! ! R7 R(3,10) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3417 estimate D2E/DX2 ! ! R9 R(4,9) 1.1039 estimate D2E/DX2 ! ! R10 R(5,6) 1.3422 estimate D2E/DX2 ! ! R11 R(5,8) 1.1039 estimate D2E/DX2 ! ! R12 R(6,7) 1.1038 estimate D2E/DX2 ! ! R13 R(12,13) 1.0195 estimate D2E/DX2 ! ! R14 R(12,14) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.5865 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.7061 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.7061 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8757 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.8007 estimate D2E/DX2 ! ! A6 A(3,2,11) 119.3236 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9982 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0378 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.964 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6652 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.1674 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.1674 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9982 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.964 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0378 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8757 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.8007 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.3236 estimate D2E/DX2 ! ! A19 A(1,12,13) 114.5467 estimate D2E/DX2 ! ! A20 A(1,12,14) 114.5467 estimate D2E/DX2 ! ! A21 A(13,12,14) 111.9889 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2367 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.79 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.8346 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.1921 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2367 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.79 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 179.8346 estimate D2E/DX2 ! ! D8 D(12,1,6,7) -0.1921 estimate D2E/DX2 ! ! D9 D(2,1,12,13) 155.487 estimate D2E/DX2 ! ! D10 D(2,1,12,14) 24.1023 estimate D2E/DX2 ! ! D11 D(6,1,12,13) -24.1023 estimate D2E/DX2 ! ! D12 D(6,1,12,14) -155.487 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0972 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.9402 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -179.9294 estimate D2E/DX2 ! ! D16 D(11,2,3,10) 0.0332 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0471 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 179.98 estimate D2E/DX2 ! ! D19 D(10,3,4,5) -179.9155 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0174 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0471 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 179.9155 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -179.98 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -0.0174 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0972 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 179.9294 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.9402 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.0332 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= 73 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 1.344488 3 6 0 1.152012 0.000000 2.033289 4 6 0 2.324015 0.001971 1.380263 5 6 0 2.336638 0.004894 0.038670 6 6 0 1.180579 0.004877 -0.643317 7 1 0 1.203958 0.008484 -1.746862 8 1 0 3.298169 0.007935 -0.503671 9 1 0 3.273146 0.002311 1.943963 10 1 0 1.135869 -0.000997 3.137111 11 1 0 -0.957831 -0.000446 1.893059 12 7 0 -1.184713 0.003420 -0.703605 13 1 0 -1.116895 0.387994 -1.645369 14 1 0 -1.980043 0.384428 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344488 0.000000 3 C 2.336963 1.342229 0.000000 4 C 2.702993 2.324291 1.341655 0.000000 5 C 2.336963 2.676763 2.319885 1.341655 0.000000 6 C 1.344488 2.311960 2.676763 2.324291 1.342229 7 H 2.121583 3.317534 3.780518 3.321668 2.114498 8 H 3.336415 3.780697 3.322983 2.120900 1.103940 9 H 3.806899 3.327591 2.123015 1.103906 2.123015 10 H 3.336415 2.122191 1.103940 2.120900 3.322983 11 H 2.121583 1.103799 2.114498 3.321668 3.780518 12 N 1.377903 2.366060 3.598734 4.080892 3.598734 13 H 2.026138 3.215157 4.339470 4.598187 3.861301 14 H 2.026138 2.535601 3.861301 4.598187 4.339470 6 7 8 9 10 6 C 0.000000 7 H 1.103799 0.000000 8 H 2.122191 2.435414 0.000000 9 H 3.327591 4.231284 2.447768 0.000000 10 H 3.780697 4.884457 4.234490 2.447768 0.000000 11 H 3.317534 4.233491 4.884457 4.231284 2.435414 12 N 2.366060 2.606561 4.487340 5.184797 4.487340 13 H 2.535601 2.353867 4.576102 5.683706 5.300790 14 H 3.215157 3.563238 5.300790 5.683706 4.576102 11 12 13 14 11 H 0.000000 12 N 2.606561 0.000000 13 H 3.563238 1.019517 0.000000 14 H 2.353867 1.019517 1.690325 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.017677 0.896117 0.000000 2 6 0 -0.015242 0.209566 1.155980 3 6 0 -0.015242 -1.132657 1.159942 4 6 0 -0.015722 -1.806876 -0.000000 5 6 0 -0.015242 -1.132657 -1.159942 6 6 0 -0.015242 0.209566 -1.155980 7 1 0 -0.013659 0.752981 -2.116745 8 1 0 -0.014224 -1.682434 -2.117245 9 1 0 -0.015390 -2.910782 -0.000000 10 1 0 -0.014224 -1.682434 2.117245 11 1 0 -0.013659 0.752981 2.116745 12 7 0 -0.014247 2.274016 0.000000 13 1 0 0.368546 2.696607 -0.845162 14 1 0 0.368546 2.696607 0.845162 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0067332 2.7555955 1.8927817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.2014454059 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 2.20D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (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'. 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) = -287.677819857 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (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 -- -14.31922 -10.19720 -10.15987 -10.15986 -10.15497 Alpha occ. eigenvalues -- -10.15495 -10.14926 -0.93343 -0.86094 -0.75748 Alpha occ. eigenvalues -- -0.73720 -0.62104 -0.60353 -0.53640 -0.51393 Alpha occ. eigenvalues -- -0.47151 -0.44082 -0.43284 -0.42072 -0.40283 Alpha occ. eigenvalues -- -0.35611 -0.34137 -0.32270 -0.26117 -0.21474 Alpha virt. eigenvalues -- -0.00387 -0.00310 0.01055 0.01638 0.01993 Alpha virt. eigenvalues -- 0.04104 0.04491 0.06353 0.06702 0.07704 Alpha virt. eigenvalues -- 0.08533 0.09226 0.09317 0.12126 0.13068 Alpha virt. eigenvalues -- 0.13196 0.13367 0.14166 0.14409 0.15046 Alpha virt. eigenvalues -- 0.16505 0.17164 0.18193 0.18229 0.19413 Alpha virt. eigenvalues -- 0.19886 0.20252 0.20906 0.21205 0.21696 Alpha virt. eigenvalues -- 0.22052 0.22536 0.23549 0.25086 0.25735 Alpha virt. eigenvalues -- 0.27138 0.27948 0.28555 0.31178 0.34654 Alpha virt. eigenvalues -- 0.34884 0.36906 0.38078 0.44299 0.45027 Alpha virt. eigenvalues -- 0.48107 0.51723 0.52059 0.53093 0.53105 Alpha virt. eigenvalues -- 0.53329 0.54383 0.54671 0.55489 0.56519 Alpha virt. eigenvalues -- 0.57234 0.60776 0.62294 0.63318 0.65206 Alpha virt. eigenvalues -- 0.65434 0.66719 0.67030 0.68075 0.68841 Alpha virt. eigenvalues -- 0.70990 0.71846 0.74751 0.76867 0.78839 Alpha virt. eigenvalues -- 0.79322 0.80547 0.81146 0.81485 0.82597 Alpha virt. eigenvalues -- 0.83365 0.84595 0.85173 0.87577 0.87854 Alpha virt. eigenvalues -- 0.89335 0.89794 0.90114 0.99948 1.01621 Alpha virt. eigenvalues -- 1.09628 1.13295 1.13707 1.15010 1.17747 Alpha virt. eigenvalues -- 1.23362 1.25591 1.27205 1.31039 1.31212 Alpha virt. eigenvalues -- 1.33510 1.34772 1.35462 1.37328 1.39224 Alpha virt. eigenvalues -- 1.41889 1.45517 1.47412 1.49559 1.49663 Alpha virt. eigenvalues -- 1.50847 1.58319 1.58505 1.62585 1.63102 Alpha virt. eigenvalues -- 1.66743 1.69747 1.72112 1.77399 1.79076 Alpha virt. eigenvalues -- 1.82483 1.87628 1.88652 1.94504 2.00788 Alpha virt. eigenvalues -- 2.00936 2.13692 2.15725 2.18750 2.22807 Alpha virt. eigenvalues -- 2.28271 2.36666 2.37232 2.50041 2.54026 Alpha virt. eigenvalues -- 2.59063 2.59790 2.66273 2.69854 2.70070 Alpha virt. eigenvalues -- 2.73559 2.74774 2.75168 2.78784 2.80108 Alpha virt. eigenvalues -- 2.81996 2.86441 2.86658 2.89485 2.90691 Alpha virt. eigenvalues -- 2.93856 3.01405 3.04239 3.09986 3.13124 Alpha virt. eigenvalues -- 3.13771 3.15592 3.19930 3.21858 3.27130 Alpha virt. eigenvalues -- 3.27244 3.27551 3.28194 3.30022 3.35867 Alpha virt. eigenvalues -- 3.38035 3.44015 3.44696 3.48962 3.50702 Alpha virt. eigenvalues -- 3.56561 3.61113 3.62690 3.63547 3.66434 Alpha virt. eigenvalues -- 3.67996 3.68979 3.70209 3.77091 3.77523 Alpha virt. eigenvalues -- 3.81990 3.82568 3.86532 3.91951 3.94818 Alpha virt. eigenvalues -- 3.95837 3.96409 4.01247 4.02784 4.03077 Alpha virt. eigenvalues -- 4.08908 4.44237 4.59369 4.70300 4.85018 Alpha virt. eigenvalues -- 4.88671 4.93570 5.00705 5.03875 5.09772 Alpha virt. eigenvalues -- 5.12978 5.36050 5.45909 5.51423 23.57354 Alpha virt. eigenvalues -- 24.14440 24.16198 24.17712 24.21019 24.30941 Alpha virt. eigenvalues -- 35.72427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234286 0.224933 0.100707 -0.190929 0.100707 0.224933 2 C 0.224933 5.535062 0.287849 -0.044190 -0.256469 0.023452 3 C 0.100707 0.287849 5.087291 0.410207 0.158336 -0.256469 4 C -0.190929 -0.044190 0.410207 5.211594 0.410207 -0.044190 5 C 0.100707 -0.256469 0.158336 0.410207 5.087291 0.287849 6 C 0.224933 0.023452 -0.256469 -0.044190 0.287849 5.535062 7 H -0.140819 -0.000460 -0.017211 0.041083 -0.014069 0.467090 8 H 0.044142 -0.010096 0.032908 -0.079530 0.427942 -0.080313 9 H -0.018580 0.047561 -0.096375 0.450168 -0.096375 0.047561 10 H 0.044142 -0.080313 0.427942 -0.079530 0.032908 -0.010096 11 H -0.140819 0.467090 -0.014069 0.041083 -0.017211 -0.000460 12 N 0.180157 -0.082619 0.032435 -0.019154 0.032435 -0.082619 13 H -0.018230 0.042651 -0.004025 0.000941 0.005284 -0.045159 14 H -0.018230 -0.045159 0.005284 0.000941 -0.004025 0.042651 7 8 9 10 11 12 1 C -0.140819 0.044142 -0.018580 0.044142 -0.140819 0.180157 2 C -0.000460 -0.010096 0.047561 -0.080313 0.467090 -0.082619 3 C -0.017211 0.032908 -0.096375 0.427942 -0.014069 0.032435 4 C 0.041083 -0.079530 0.450168 -0.079530 0.041083 -0.019154 5 C -0.014069 0.427942 -0.096375 0.032908 -0.017211 0.032435 6 C 0.467090 -0.080313 0.047561 -0.010096 -0.000460 -0.082619 7 H 0.616942 -0.008978 -0.000511 0.000123 -0.000465 -0.011566 8 H -0.008978 0.609391 -0.008332 -0.000480 0.000123 -0.001240 9 H -0.000511 -0.008332 0.614175 -0.008332 -0.000511 0.000691 10 H 0.000123 -0.000480 -0.008332 0.609391 -0.008978 -0.001240 11 H -0.000465 0.000123 -0.000511 -0.008978 0.616942 -0.011566 12 N -0.011566 -0.001240 0.000691 -0.001240 -0.011566 6.747600 13 H 0.008157 -0.000050 -0.000012 0.000042 0.000037 0.361898 14 H 0.000037 0.000042 -0.000012 -0.000050 0.008157 0.361898 13 14 1 C -0.018230 -0.018230 2 C 0.042651 -0.045159 3 C -0.004025 0.005284 4 C 0.000941 0.000941 5 C 0.005284 -0.004025 6 C -0.045159 0.042651 7 H 0.008157 0.000037 8 H -0.000050 0.000042 9 H -0.000012 -0.000012 10 H 0.000042 -0.000050 11 H 0.000037 0.008157 12 N 0.361898 0.361898 13 H 0.470407 -0.037585 14 H -0.037585 0.470407 Mulliken charges: 1 1 C 0.373600 2 C -0.109290 3 C -0.154810 4 C -0.108700 5 C -0.154810 6 C -0.109290 7 H 0.060648 8 H 0.074471 9 H 0.068882 10 H 0.074471 11 H 0.060648 12 N -0.507109 13 H 0.215645 14 H 0.215645 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.373600 2 C -0.048642 3 C -0.080339 4 C -0.039818 5 C -0.080339 6 C -0.048642 12 N -0.075819 Electronic spatial extent (au): = 654.1355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0647 Y= 1.0855 Z= -0.0000 Tot= 1.5205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1787 YY= -36.7596 ZZ= -37.2338 XY= 3.4473 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1213 YY= 3.2978 ZZ= 2.8235 XY= 3.4473 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9253 YYY= 12.3919 ZZZ= 0.0000 XYY= 10.1756 XXY= 2.8502 XXZ= 0.0000 XZZ= 0.8658 YZZ= 5.2846 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.4518 YYYY= -501.2293 ZZZZ= -276.8333 XXXY= -2.4181 XXXZ= 0.0000 YYYX= 25.8872 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -112.4919 XXZZ= -64.8563 YYZZ= -119.9598 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.4324 N-N= 2.792014454059D+02 E-N=-1.227267561931D+03 KE= 2.871725142086D+02 Symmetry A' KE= 2.035081534311D+02 Symmetry A" KE= 8.366436077756D+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 -0.033274033 0.005640821 -0.019747973 2 6 -0.052044466 -0.001432063 0.040601007 3 6 -0.002675894 -0.000860300 0.060020393 4 6 0.060992652 -0.000047717 0.036224086 5 6 0.051424661 -0.000636813 -0.031071640 6 6 0.010751404 -0.001172656 -0.065131799 7 1 -0.001397667 0.000135525 0.010281425 8 1 -0.010711623 0.000085402 0.005164226 9 1 -0.010203640 0.000081174 -0.006059854 10 1 -0.000590982 0.000127210 -0.011876445 11 1 0.008358932 0.000175829 -0.006146290 12 7 -0.023703181 0.003983260 -0.014067806 13 1 -0.002512831 -0.003056566 0.007724118 14 1 0.005586669 -0.003023107 -0.005913448 ------------------------------------------------------------------- Cartesian Forces: Max 0.065131799 RMS 0.023937154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058582675 RMS 0.017556744 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01984 0.02560 0.02827 0.02837 0.02839 Eigenvalues --- 0.02848 0.02856 0.02857 0.02859 0.02861 Eigenvalues --- 0.04641 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23479 0.24999 0.33250 0.33250 0.33254 Eigenvalues --- 0.33265 0.33265 0.44415 0.44415 0.49488 Eigenvalues --- 0.50001 0.50279 0.56305 0.56534 0.56708 Eigenvalues --- 0.56811 RFO step: Lambda=-3.35922050D-02 EMin= 1.98408077D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04652052 RMS(Int)= 0.00026960 Iteration 2 RMS(Cart)= 0.00019040 RMS(Int)= 0.00004272 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004272 ClnCor: largest displacement from symmetrization is 1.53D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54071 0.05858 0.00000 0.09867 0.09871 2.63943 R2 2.54071 0.05858 0.00000 0.09867 0.09871 2.63943 R3 2.60386 0.02399 0.00000 0.04540 0.04540 2.64926 R4 2.53645 0.05130 0.00000 0.08541 0.08541 2.62186 R5 2.08588 -0.01031 0.00000 -0.02815 -0.02815 2.05773 R6 2.53536 0.05416 0.00000 0.08964 0.08960 2.62496 R7 2.08614 -0.01187 0.00000 -0.03241 -0.03241 2.05373 R8 2.53536 0.05416 0.00000 0.08964 0.08960 2.62496 R9 2.08608 -0.01187 0.00000 -0.03241 -0.03241 2.05367 R10 2.53645 0.05130 0.00000 0.08541 0.08541 2.62186 R11 2.08614 -0.01187 0.00000 -0.03241 -0.03241 2.05373 R12 2.08588 -0.01031 0.00000 -0.02815 -0.02815 2.05773 R13 1.92661 -0.00846 0.00000 -0.01770 -0.01770 1.90891 R14 1.92661 -0.00846 0.00000 -0.01770 -0.01770 1.90891 A1 2.06972 -0.00231 0.00000 -0.00684 -0.00685 2.06287 A2 2.10672 0.00116 0.00000 0.00350 0.00334 2.11006 A3 2.10672 0.00116 0.00000 0.00350 0.00334 2.11006 A4 2.10968 -0.00031 0.00000 -0.00061 -0.00056 2.10912 A5 2.09092 -0.00107 0.00000 -0.00605 -0.00607 2.08484 A6 2.08259 0.00139 0.00000 0.00666 0.00663 2.08922 A7 2.09436 0.00267 0.00000 0.00961 0.00959 2.10395 A8 2.09505 -0.00213 0.00000 -0.00893 -0.00891 2.08614 A9 2.09377 -0.00054 0.00000 -0.00069 -0.00067 2.09309 A10 2.08855 -0.00240 0.00000 -0.01114 -0.01120 2.07735 A11 2.09732 0.00120 0.00000 0.00557 0.00560 2.10292 A12 2.09732 0.00120 0.00000 0.00557 0.00560 2.10292 A13 2.09436 0.00267 0.00000 0.00961 0.00959 2.10395 A14 2.09377 -0.00054 0.00000 -0.00069 -0.00067 2.09309 A15 2.09505 -0.00213 0.00000 -0.00893 -0.00891 2.08614 A16 2.10968 -0.00031 0.00000 -0.00061 -0.00056 2.10912 A17 2.09092 -0.00107 0.00000 -0.00605 -0.00607 2.08484 A18 2.08259 0.00139 0.00000 0.00666 0.00663 2.08922 A19 1.99922 0.00207 0.00000 0.01186 0.01180 2.01102 A20 1.99922 0.00207 0.00000 0.01186 0.01180 2.01102 A21 1.95458 -0.00233 0.00000 -0.01029 -0.01039 1.94419 D1 -0.00413 0.00031 0.00000 0.00559 0.00556 0.00143 D2 3.13793 0.00044 0.00000 0.00758 0.00755 -3.13771 D3 -3.13871 -0.00133 0.00000 -0.02215 -0.02212 3.12236 D4 0.00335 -0.00120 0.00000 -0.02016 -0.02014 -0.01678 D5 0.00413 -0.00031 0.00000 -0.00559 -0.00556 -0.00143 D6 -3.13793 -0.00044 0.00000 -0.00758 -0.00755 3.13771 D7 3.13871 0.00133 0.00000 0.02215 0.02212 -3.12236 D8 -0.00335 0.00120 0.00000 0.02016 0.02014 0.01678 D9 2.71376 0.00118 0.00000 0.01846 0.01854 2.73230 D10 0.42066 0.00049 0.00000 0.00983 0.00986 0.43052 D11 -0.42066 -0.00049 0.00000 -0.00983 -0.00986 -0.43052 D12 -2.71376 -0.00118 0.00000 -0.01846 -0.01854 -2.73230 D13 0.00170 -0.00008 0.00000 -0.00162 -0.00161 0.00009 D14 -3.14055 -0.00011 0.00000 -0.00197 -0.00196 3.14067 D15 -3.14036 -0.00021 0.00000 -0.00360 -0.00360 3.13922 D16 0.00058 -0.00024 0.00000 -0.00396 -0.00396 -0.00338 D17 0.00082 -0.00014 0.00000 -0.00244 -0.00244 -0.00162 D18 3.14124 -0.00005 0.00000 -0.00080 -0.00080 3.14044 D19 -3.14012 -0.00012 0.00000 -0.00209 -0.00208 3.14098 D20 0.00030 -0.00002 0.00000 -0.00044 -0.00044 -0.00014 D21 -0.00082 0.00014 0.00000 0.00244 0.00244 0.00162 D22 3.14012 0.00012 0.00000 0.00209 0.00208 -3.14098 D23 -3.14124 0.00005 0.00000 0.00080 0.00080 -3.14044 D24 -0.00030 0.00002 0.00000 0.00044 0.00044 0.00014 D25 -0.00170 0.00008 0.00000 0.00162 0.00161 -0.00009 D26 3.14036 0.00021 0.00000 0.00360 0.00360 -3.13922 D27 3.14055 0.00011 0.00000 0.00197 0.00196 -3.14067 D28 -0.00058 0.00024 0.00000 0.00396 0.00396 0.00338 Item Value Threshold Converged? Maximum Force 0.058583 0.000450 NO RMS Force 0.017557 0.000300 NO Maximum Displacement 0.126632 0.001800 NO RMS Displacement 0.046463 0.001200 NO Predicted change in Energy=-1.783149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031439 0.018320 -0.018627 2 6 0 -0.026665 0.009271 1.378060 3 6 0 1.166944 -0.001631 2.085260 4 6 0 2.384126 -0.003662 1.415949 5 6 0 2.389422 0.003419 0.026908 6 6 0 1.197280 0.014327 -0.682761 7 1 0 1.217459 0.017536 -1.771474 8 1 0 3.333363 0.001369 -0.511680 9 1 0 3.318496 -0.011129 1.970864 10 1 0 1.145690 -0.007668 3.171823 11 1 0 -0.973002 0.008487 1.916724 12 7 0 -1.236748 0.006201 -0.734503 13 1 0 -1.183906 0.376775 -1.672740 14 1 0 -2.036117 0.373255 -0.237827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396725 0.000000 3 C 2.421335 1.387427 0.000000 4 C 2.809527 2.411123 1.389069 0.000000 5 C 2.421335 2.768234 2.394011 1.389069 0.000000 6 C 1.396725 2.396884 2.768234 2.411123 1.387427 7 H 2.152260 3.386367 3.857113 3.394294 2.146596 8 H 3.400776 3.854993 3.381935 2.148682 1.086787 9 H 3.896280 3.397342 2.154612 1.086754 2.154612 10 H 3.400776 2.142963 1.086787 2.148682 3.381935 11 H 2.152260 1.088905 2.146596 3.394294 3.857113 12 N 1.401926 2.434591 3.705248 4.211326 3.705248 13 H 2.047623 3.283542 4.448848 4.734510 3.974528 14 H 2.047623 2.604126 3.974528 4.734510 4.448848 6 7 8 9 10 6 C 0.000000 7 H 1.088905 0.000000 8 H 2.142963 2.462598 0.000000 9 H 3.397342 4.291884 2.482620 0.000000 10 H 3.854993 4.943883 4.284179 2.482620 0.000000 11 H 3.386367 4.289640 4.943883 4.291884 2.462598 12 N 2.434591 2.664315 4.575542 5.298071 4.575542 13 H 2.604126 2.430094 4.679178 5.804993 5.389305 14 H 3.283542 3.614466 5.389305 5.804993 4.679178 11 12 13 14 11 H 0.000000 12 N 2.664315 0.000000 13 H 3.614466 1.010151 0.000000 14 H 2.430094 1.010151 1.668907 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.009878 0.935404 0.000000 2 6 0 -0.010761 0.218064 1.198442 3 6 0 -0.010761 -1.169362 1.197006 4 6 0 -0.009778 -1.874123 -0.000000 5 6 0 -0.010761 -1.169362 -1.197006 6 6 0 -0.010761 0.218064 -1.198442 7 1 0 -0.013782 0.756648 -2.144820 8 1 0 -0.010587 -1.705946 -2.142090 9 1 0 -0.008704 -2.960876 -0.000000 10 1 0 -0.010587 -1.705946 2.142090 11 1 0 -0.013782 0.756648 2.144820 12 7 0 -0.033015 2.337139 0.000000 13 1 0 0.332380 2.773693 -0.834453 14 1 0 0.332380 2.773693 0.834453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6772325 2.5957478 1.7842634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8683530197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.08D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/34741/Gau-15778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002995 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') 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) = -287.694726252 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0043 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 -0.001952672 0.003465232 -0.001151212 2 6 -0.005178788 -0.000619168 0.004352882 3 6 -0.000421837 -0.000372842 0.002356790 4 6 0.004950357 -0.000137951 0.002939733 5 6 0.001868427 -0.000363381 -0.001499450 6 6 0.001345531 -0.000592216 -0.006632468 7 1 -0.000224953 0.000114453 0.002337515 8 1 -0.001947770 0.000065170 0.000561121 9 1 -0.002205227 0.000050985 -0.001309583 10 1 -0.000439422 0.000071401 -0.001978565 11 1 0.001944660 0.000123416 -0.001315579 12 7 0.000950624 -0.001335596 0.000561309 13 1 0.000582614 -0.000235052 0.000511535 14 1 0.000728456 -0.000234450 0.000265972 ------------------------------------------------------------------- Cartesian Forces: Max 0.006632468 RMS 0.002096111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628429 RMS 0.001100879 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.69D-02 DEPred=-1.78D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4488D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02561 0.02827 0.02837 0.02839 Eigenvalues --- 0.02849 0.02856 0.02857 0.02859 0.02861 Eigenvalues --- 0.04506 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21973 0.22000 Eigenvalues --- 0.23490 0.24994 0.32820 0.33250 0.33255 Eigenvalues --- 0.33263 0.33265 0.44412 0.44415 0.49733 Eigenvalues --- 0.50328 0.50703 0.56306 0.56386 0.56811 Eigenvalues --- 0.58311 RFO step: Lambda=-2.72308952D-04 EMin= 1.98408077D-02 Quartic linear search produced a step of 0.05125. Iteration 1 RMS(Cart)= 0.00887340 RMS(Int)= 0.00008198 Iteration 2 RMS(Cart)= 0.00010503 RMS(Int)= 0.00004967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004967 ClnCor: largest displacement from symmetrization is 2.37D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63943 0.00242 0.00506 0.00017 0.00526 2.64469 R2 2.63943 0.00242 0.00506 0.00017 0.00526 2.64469 R3 2.64926 -0.00261 0.00233 -0.00755 -0.00522 2.64403 R4 2.62186 0.00105 0.00438 -0.00185 0.00253 2.62438 R5 2.05773 -0.00234 -0.00144 -0.00619 -0.00763 2.05010 R6 2.62496 0.00263 0.00459 0.00082 0.00539 2.63035 R7 2.05373 -0.00197 -0.00166 -0.00484 -0.00650 2.04723 R8 2.62496 0.00263 0.00459 0.00082 0.00539 2.63035 R9 2.05367 -0.00257 -0.00166 -0.00672 -0.00838 2.04529 R10 2.62186 0.00105 0.00438 -0.00185 0.00253 2.62438 R11 2.05373 -0.00197 -0.00166 -0.00484 -0.00650 2.04723 R12 2.05773 -0.00234 -0.00144 -0.00619 -0.00763 2.05010 R13 1.90891 -0.00053 -0.00091 -0.00048 -0.00139 1.90752 R14 1.90891 -0.00053 -0.00091 -0.00048 -0.00139 1.90752 A1 2.06287 0.00173 -0.00035 0.00777 0.00731 2.07019 A2 2.11006 -0.00087 0.00017 -0.00419 -0.00424 2.10583 A3 2.11006 -0.00087 0.00017 -0.00419 -0.00424 2.10583 A4 2.10912 -0.00131 -0.00003 -0.00591 -0.00589 2.10323 A5 2.08484 0.00047 -0.00031 0.00197 0.00163 2.08647 A6 2.08922 0.00084 0.00034 0.00394 0.00425 2.09347 A7 2.10395 0.00058 0.00049 0.00248 0.00298 2.10693 A8 2.08614 -0.00078 -0.00046 -0.00431 -0.00476 2.08138 A9 2.09309 0.00020 -0.00003 0.00182 0.00179 2.09488 A10 2.07735 -0.00028 -0.00057 -0.00091 -0.00151 2.07584 A11 2.10292 0.00014 0.00029 0.00046 0.00076 2.10367 A12 2.10292 0.00014 0.00029 0.00046 0.00076 2.10367 A13 2.10395 0.00058 0.00049 0.00248 0.00298 2.10693 A14 2.09309 0.00020 -0.00003 0.00182 0.00179 2.09488 A15 2.08614 -0.00078 -0.00046 -0.00431 -0.00476 2.08138 A16 2.10912 -0.00131 -0.00003 -0.00591 -0.00589 2.10323 A17 2.08484 0.00047 -0.00031 0.00197 0.00163 2.08647 A18 2.08922 0.00084 0.00034 0.00394 0.00425 2.09347 A19 2.01102 -0.00062 0.00060 -0.00525 -0.00466 2.00636 A20 2.01102 -0.00062 0.00060 -0.00525 -0.00466 2.00636 A21 1.94419 0.00073 -0.00053 0.00414 0.00359 1.94778 D1 0.00143 0.00009 0.00029 0.00483 0.00515 0.00659 D2 -3.13771 0.00018 0.00039 0.00788 0.00830 -3.12941 D3 3.12236 -0.00073 -0.00113 -0.02837 -0.02953 3.09282 D4 -0.01678 -0.00064 -0.00103 -0.02532 -0.02639 -0.04317 D5 -0.00143 -0.00009 -0.00029 -0.00483 -0.00515 -0.00659 D6 3.13771 -0.00018 -0.00039 -0.00788 -0.00830 3.12941 D7 -3.12236 0.00073 0.00113 0.02837 0.02953 -3.09282 D8 0.01678 0.00064 0.00103 0.02532 0.02639 0.04317 D9 2.73230 0.00031 0.00095 0.01461 0.01549 2.74779 D10 0.43052 0.00050 0.00051 0.01935 0.01977 0.45030 D11 -0.43052 -0.00050 -0.00051 -0.01935 -0.01977 -0.45030 D12 -2.73230 -0.00031 -0.00095 -0.01461 -0.01549 -2.74779 D13 0.00009 -0.00003 -0.00008 -0.00174 -0.00182 -0.00174 D14 3.14067 -0.00003 -0.00010 -0.00152 -0.00162 3.13905 D15 3.13922 -0.00012 -0.00018 -0.00480 -0.00499 3.13423 D16 -0.00338 -0.00012 -0.00020 -0.00458 -0.00479 -0.00816 D17 -0.00162 -0.00003 -0.00013 -0.00145 -0.00158 -0.00320 D18 3.14044 -0.00001 -0.00004 -0.00043 -0.00047 3.13998 D19 3.14098 -0.00003 -0.00011 -0.00167 -0.00178 3.13921 D20 -0.00014 -0.00001 -0.00002 -0.00065 -0.00067 -0.00081 D21 0.00162 0.00003 0.00013 0.00145 0.00158 0.00320 D22 -3.14098 0.00003 0.00011 0.00167 0.00178 -3.13921 D23 -3.14044 0.00001 0.00004 0.00043 0.00047 -3.13998 D24 0.00014 0.00001 0.00002 0.00065 0.00067 0.00081 D25 -0.00009 0.00003 0.00008 0.00174 0.00182 0.00174 D26 -3.13922 0.00012 0.00018 0.00480 0.00499 -3.13423 D27 -3.14067 0.00003 0.00010 0.00152 0.00162 -3.13905 D28 0.00338 0.00012 0.00020 0.00458 0.00479 0.00816 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.034623 0.001800 NO RMS Displacement 0.008911 0.001200 NO Predicted change in Energy=-1.568902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029836 0.036641 -0.017630 2 6 0 -0.030266 0.019411 1.381772 3 6 0 1.165978 -0.001260 2.086925 4 6 0 2.386138 -0.007318 1.417136 5 6 0 2.390420 0.003798 0.025265 6 6 0 1.198794 0.024488 -0.687663 7 1 0 1.216633 0.026051 -1.772381 8 1 0 3.329962 -0.002915 -0.514047 9 1 0 3.316641 -0.021934 1.969735 10 1 0 1.141994 -0.011954 3.169954 11 1 0 -0.974212 0.017001 1.916463 12 7 0 -1.232346 -0.001197 -0.731907 13 1 0 -1.181183 0.363790 -1.671635 14 1 0 -2.033816 0.360268 -0.236012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399508 0.000000 3 C 2.420859 1.388765 0.000000 4 C 2.810234 2.416810 1.391921 0.000000 5 C 2.420859 2.774901 2.397858 1.391921 0.000000 6 C 1.399508 2.406902 2.774901 2.416810 1.388765 7 H 2.152428 3.391678 3.859735 3.397333 2.147045 8 H 3.396504 3.858207 3.383472 2.149486 1.083347 9 H 3.892551 3.398410 2.153952 1.082319 2.153952 10 H 3.396504 2.138404 1.083347 2.149486 3.383472 11 H 2.152428 1.084866 2.147045 3.397333 3.859735 12 N 1.399162 2.431679 3.701050 4.208545 3.701050 13 H 2.041656 3.281235 4.446257 4.733287 3.970569 14 H 2.041656 2.597618 3.970569 4.733287 4.446257 6 7 8 9 10 6 C 0.000000 7 H 1.084866 0.000000 8 H 2.138404 2.459757 0.000000 9 H 3.398410 4.291360 2.483891 0.000000 10 H 3.858207 4.943044 4.284758 2.483891 0.000000 11 H 3.391678 4.290390 4.943044 4.291360 2.459757 12 N 2.431679 2.660982 4.567508 5.290802 4.567508 13 H 2.597618 2.423580 4.671715 5.799895 5.383245 14 H 3.281235 3.610754 5.383245 5.799895 4.671715 11 12 13 14 11 H 0.000000 12 N 2.660982 0.000000 13 H 3.610754 1.009417 0.000000 14 H 2.423580 1.009417 1.669733 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.000804 0.934456 -0.000000 2 6 0 -0.004858 0.220094 1.203451 3 6 0 -0.004858 -1.168663 1.198929 4 6 0 -0.002915 -1.875777 0.000000 5 6 0 -0.004858 -1.168663 -1.198929 6 6 0 -0.004858 0.220094 -1.203451 7 1 0 -0.013302 0.758592 -2.145195 8 1 0 -0.005633 -1.701151 -2.142379 9 1 0 -0.001414 -2.958095 0.000000 10 1 0 -0.005633 -1.701151 2.142379 11 1 0 -0.013302 0.758592 2.145195 12 7 0 -0.059466 2.332388 -0.000000 13 1 0 0.297230 2.773623 -0.834867 14 1 0 0.297230 2.773623 0.834867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6520362 2.6002426 1.7837623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7733748566 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/34741/Gau-15778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.000000 -0.003368 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') 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) = -287.694885154 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0043 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 -0.000065417 -0.000389505 -0.000039808 2 6 0.000226525 0.000053180 0.000370003 3 6 0.000011283 0.000078534 -0.000733891 4 6 -0.000148616 -0.000129482 -0.000088583 5 6 -0.000639191 0.000075847 0.000361348 6 6 0.000433172 0.000054034 0.000022061 7 1 -0.000093829 0.000102465 -0.000102792 8 1 0.000353497 0.000008737 -0.000175752 9 1 0.000228989 -0.000023795 0.000135941 10 1 0.000014801 0.000007338 0.000394528 11 1 -0.000135378 0.000102293 -0.000032834 12 7 0.000255830 -0.000223321 0.000151392 13 1 -0.000134529 0.000142193 -0.000276122 14 1 -0.000307137 0.000141480 0.000014507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733891 RMS 0.000243319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394011 RMS 0.000126586 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-04 DEPred=-1.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.4853D-01 2.2184D-01 Trust test= 1.01D+00 RLast= 7.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02524 0.02785 0.02837 0.02846 Eigenvalues --- 0.02849 0.02856 0.02857 0.02860 0.02869 Eigenvalues --- 0.04566 0.15891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16272 0.21653 0.22000 Eigenvalues --- 0.23631 0.24960 0.32990 0.33250 0.33256 Eigenvalues --- 0.33265 0.34102 0.44415 0.44628 0.49868 Eigenvalues --- 0.50367 0.51111 0.55204 0.56305 0.56811 Eigenvalues --- 0.57492 RFO step: Lambda=-4.28229062D-06 EMin= 1.98408077D-02 Quartic linear search produced a step of -0.04935. Iteration 1 RMS(Cart)= 0.00136119 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 ClnCor: largest displacement from symmetrization is 6.39D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64469 0.00017 -0.00026 0.00060 0.00034 2.64503 R2 2.64469 0.00017 -0.00026 0.00060 0.00034 2.64503 R3 2.64403 0.00021 0.00026 0.00008 0.00034 2.64437 R4 2.62438 -0.00010 -0.00012 -0.00004 -0.00017 2.62422 R5 2.05010 0.00010 0.00038 -0.00016 0.00022 2.05031 R6 2.63035 -0.00013 -0.00027 0.00006 -0.00020 2.63015 R7 2.04723 0.00039 0.00032 0.00075 0.00107 2.04830 R8 2.63035 -0.00013 -0.00027 0.00006 -0.00020 2.63015 R9 2.04529 0.00027 0.00041 0.00027 0.00068 2.04597 R10 2.62438 -0.00010 -0.00012 -0.00004 -0.00017 2.62422 R11 2.04723 0.00039 0.00032 0.00075 0.00107 2.04830 R12 2.05010 0.00010 0.00038 -0.00016 0.00022 2.05031 R13 1.90752 0.00030 0.00007 0.00057 0.00064 1.90816 R14 1.90752 0.00030 0.00007 0.00057 0.00064 1.90816 A1 2.07019 -0.00010 -0.00036 0.00024 -0.00012 2.07006 A2 2.10583 0.00005 0.00021 -0.00009 0.00013 2.10596 A3 2.10583 0.00005 0.00021 -0.00009 0.00013 2.10596 A4 2.10323 -0.00005 0.00029 -0.00049 -0.00021 2.10303 A5 2.08647 -0.00008 -0.00008 -0.00042 -0.00050 2.08597 A6 2.09347 0.00012 -0.00021 0.00091 0.00070 2.09417 A7 2.10693 0.00013 -0.00015 0.00067 0.00053 2.10745 A8 2.08138 -0.00004 0.00024 -0.00039 -0.00015 2.08122 A9 2.09488 -0.00009 -0.00009 -0.00028 -0.00037 2.09451 A10 2.07584 -0.00008 0.00007 -0.00057 -0.00050 2.07534 A11 2.10367 0.00004 -0.00004 0.00029 0.00025 2.10392 A12 2.10367 0.00004 -0.00004 0.00029 0.00025 2.10392 A13 2.10693 0.00013 -0.00015 0.00067 0.00053 2.10745 A14 2.09488 -0.00009 -0.00009 -0.00028 -0.00037 2.09451 A15 2.08138 -0.00004 0.00024 -0.00039 -0.00015 2.08122 A16 2.10323 -0.00005 0.00029 -0.00049 -0.00021 2.10303 A17 2.08647 -0.00008 -0.00008 -0.00042 -0.00050 2.08597 A18 2.09347 0.00012 -0.00021 0.00091 0.00070 2.09417 A19 2.00636 0.00014 0.00023 0.00055 0.00078 2.00714 A20 2.00636 0.00014 0.00023 0.00055 0.00078 2.00714 A21 1.94778 -0.00018 -0.00018 -0.00084 -0.00102 1.94676 D1 0.00659 -0.00009 -0.00025 -0.00292 -0.00318 0.00341 D2 -3.12941 -0.00011 -0.00041 -0.00320 -0.00361 -3.13302 D3 3.09282 -0.00000 0.00146 -0.00169 -0.00023 3.09259 D4 -0.04317 -0.00002 0.00130 -0.00197 -0.00067 -0.04384 D5 -0.00659 0.00009 0.00025 0.00292 0.00318 -0.00341 D6 3.12941 0.00011 0.00041 0.00320 0.00361 3.13302 D7 -3.09282 0.00000 -0.00146 0.00169 0.00023 -3.09259 D8 0.04317 0.00002 -0.00130 0.00197 0.00067 0.04384 D9 2.74779 -0.00004 -0.00076 -0.00070 -0.00146 2.74633 D10 0.45030 -0.00005 -0.00098 -0.00056 -0.00153 0.44876 D11 -0.45030 0.00005 0.00098 0.00056 0.00153 -0.44876 D12 -2.74779 0.00004 0.00076 0.00070 0.00146 -2.74633 D13 -0.00174 0.00001 0.00009 0.00027 0.00036 -0.00138 D14 3.13905 0.00002 0.00008 0.00055 0.00063 3.13968 D15 3.13423 0.00002 0.00025 0.00054 0.00079 3.13502 D16 -0.00816 0.00003 0.00024 0.00082 0.00106 -0.00710 D17 -0.00320 0.00007 0.00008 0.00242 0.00249 -0.00070 D18 3.13998 0.00001 0.00002 0.00041 0.00043 3.14041 D19 3.13921 0.00007 0.00009 0.00213 0.00222 3.14143 D20 -0.00081 0.00000 0.00003 0.00012 0.00016 -0.00065 D21 0.00320 -0.00007 -0.00008 -0.00242 -0.00249 0.00070 D22 -3.13921 -0.00007 -0.00009 -0.00213 -0.00222 -3.14143 D23 -3.13998 -0.00001 -0.00002 -0.00041 -0.00043 -3.14041 D24 0.00081 -0.00000 -0.00003 -0.00012 -0.00016 0.00065 D25 0.00174 -0.00001 -0.00009 -0.00027 -0.00036 0.00138 D26 -3.13423 -0.00002 -0.00025 -0.00054 -0.00079 -3.13502 D27 -3.13905 -0.00002 -0.00008 -0.00055 -0.00063 -3.13968 D28 0.00816 -0.00003 -0.00024 -0.00082 -0.00106 0.00710 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.004974 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-2.573581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029832 0.035433 -0.017631 2 6 0 -0.030149 0.019947 1.381974 3 6 0 1.166206 -0.001125 2.086749 4 6 0 2.386422 -0.008909 1.417300 5 6 0 2.390375 0.003932 0.025550 6 6 0 1.199026 0.025025 -0.687655 7 1 0 1.216430 0.028683 -1.772489 8 1 0 3.330481 -0.002001 -0.513924 9 1 0 3.317227 -0.024241 1.970078 10 1 0 1.142348 -0.011040 3.170354 11 1 0 -0.974409 0.019633 1.916347 12 7 0 -1.232500 -0.002289 -0.732001 13 1 0 -1.182049 0.362672 -1.672140 14 1 0 -2.034671 0.359150 -0.236534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399690 0.000000 3 C 2.420797 1.388675 0.000000 4 C 2.810565 2.417001 1.391815 0.000000 5 C 2.420797 2.774722 2.397323 1.391815 0.000000 6 C 1.399690 2.407127 2.774722 2.417001 1.388675 7 H 2.152381 3.391854 3.859680 3.397800 2.147487 8 H 3.396971 3.858593 3.383428 2.149633 1.083912 9 H 3.893244 3.398933 2.154307 1.082680 2.154307 10 H 3.396971 2.138694 1.083912 2.149633 3.383428 11 H 2.152381 1.084980 2.147487 3.397800 3.859680 12 N 1.399342 2.432084 3.701236 4.209054 3.701236 13 H 2.042569 3.282064 4.447010 4.734627 3.971531 14 H 2.042569 2.598602 3.971531 4.734627 4.447010 6 7 8 9 10 6 C 0.000000 7 H 1.084980 0.000000 8 H 2.138694 2.460515 0.000000 9 H 3.398933 4.292196 2.484136 0.000000 10 H 3.858593 4.943557 4.285079 2.484136 0.000000 11 H 3.391854 4.290381 4.943557 4.292196 2.460515 12 N 2.432084 2.660984 4.568189 5.291666 4.568189 13 H 2.598602 2.423700 4.673048 5.801632 5.384443 14 H 3.282064 3.610820 5.384443 5.801632 4.673048 11 12 13 14 11 H 0.000000 12 N 2.660984 0.000000 13 H 3.610820 1.009754 0.000000 14 H 2.423700 1.009754 1.669712 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.002008 0.934513 -0.000000 2 6 0 -0.004107 0.219975 1.203563 3 6 0 -0.004107 -1.168691 1.198662 4 6 0 -0.003680 -1.876052 0.000000 5 6 0 -0.004107 -1.168691 -1.198662 6 6 0 -0.004107 0.219975 -1.203563 7 1 0 -0.010618 0.758935 -2.145190 8 1 0 -0.003941 -1.701570 -2.142540 9 1 0 -0.002575 -2.958732 0.000000 10 1 0 -0.003941 -1.701570 2.142540 11 1 0 -0.010618 0.758935 2.145190 12 7 0 -0.060962 2.332612 -0.000000 13 1 0 0.295567 2.774772 -0.834856 14 1 0 0.295567 2.774772 0.834856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525150 2.5995838 1.7834999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7531368914 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/34741/Gau-15778.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000174 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') 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) = -287.694888228 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0043 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 -0.000089822 -0.000026836 -0.000053412 2 6 0.000093459 -0.000012495 0.000121024 3 6 -0.000025857 -0.000018576 -0.000121691 4 6 -0.000026430 0.000022173 -0.000015643 5 6 -0.000119188 -0.000018962 0.000035455 6 6 0.000151016 -0.000012257 0.000024111 7 1 -0.000023101 0.000052239 -0.000017631 8 1 0.000029522 0.000008329 -0.000011666 9 1 0.000005986 -0.000020029 0.000003506 10 1 0.000003864 0.000008223 0.000031535 11 1 -0.000026647 0.000052224 -0.000011659 12 7 0.000077789 -0.000071330 0.000046025 13 1 -0.000029748 0.000018630 -0.000007480 14 1 -0.000020842 0.000018667 -0.000022475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151016 RMS 0.000052865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076594 RMS 0.000024892 Search for a local minimum. Step number 4 out of a maximum of 73 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= -3.07D-06 DEPred=-2.57D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-03 DXNew= 8.4853D-01 2.8892D-02 Trust test= 1.19D+00 RLast= 9.63D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01984 0.02145 0.02567 0.02834 0.02837 Eigenvalues --- 0.02849 0.02856 0.02857 0.02859 0.02934 Eigenvalues --- 0.04566 0.15591 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.21692 0.22000 Eigenvalues --- 0.23637 0.24964 0.32998 0.33216 0.33250 Eigenvalues --- 0.33265 0.34323 0.44415 0.45023 0.49733 Eigenvalues --- 0.50366 0.50799 0.55392 0.56305 0.56811 Eigenvalues --- 0.57968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.27265771D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38541 -0.38541 Iteration 1 RMS(Cart)= 0.00076828 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 9.33D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64503 0.00005 0.00013 0.00003 0.00016 2.64519 R2 2.64503 0.00005 0.00013 0.00003 0.00016 2.64519 R3 2.64437 -0.00003 0.00013 -0.00021 -0.00008 2.64430 R4 2.62422 -0.00008 -0.00007 -0.00010 -0.00017 2.62405 R5 2.05031 0.00002 0.00008 -0.00004 0.00005 2.05036 R6 2.63015 -0.00004 -0.00008 -0.00001 -0.00009 2.63006 R7 2.04830 0.00003 0.00041 -0.00026 0.00015 2.04845 R8 2.63015 -0.00004 -0.00008 -0.00001 -0.00009 2.63006 R9 2.04597 0.00001 0.00026 -0.00023 0.00003 2.04600 R10 2.62422 -0.00008 -0.00007 -0.00010 -0.00017 2.62405 R11 2.04830 0.00003 0.00041 -0.00026 0.00015 2.04845 R12 2.05031 0.00002 0.00008 -0.00004 0.00005 2.05036 R13 1.90816 0.00001 0.00025 -0.00018 0.00006 1.90822 R14 1.90816 0.00001 0.00025 -0.00018 0.00006 1.90822 A1 2.07006 -0.00002 -0.00005 0.00003 -0.00002 2.07004 A2 2.10596 0.00001 0.00005 -0.00003 0.00002 2.10598 A3 2.10596 0.00001 0.00005 -0.00003 0.00002 2.10598 A4 2.10303 -0.00001 -0.00008 0.00000 -0.00008 2.10295 A5 2.08597 -0.00002 -0.00019 -0.00000 -0.00019 2.08578 A6 2.09417 0.00003 0.00027 0.00000 0.00027 2.09445 A7 2.10745 0.00002 0.00020 -0.00008 0.00013 2.10758 A8 2.08122 -0.00001 -0.00006 0.00002 -0.00003 2.08119 A9 2.09451 -0.00001 -0.00014 0.00005 -0.00009 2.09442 A10 2.07534 0.00001 -0.00019 0.00013 -0.00007 2.07527 A11 2.10392 -0.00000 0.00010 -0.00006 0.00003 2.10396 A12 2.10392 -0.00000 0.00010 -0.00006 0.00003 2.10396 A13 2.10745 0.00002 0.00020 -0.00008 0.00013 2.10758 A14 2.09451 -0.00001 -0.00014 0.00005 -0.00009 2.09442 A15 2.08122 -0.00001 -0.00006 0.00002 -0.00003 2.08119 A16 2.10303 -0.00001 -0.00008 0.00000 -0.00008 2.10295 A17 2.08597 -0.00002 -0.00019 -0.00000 -0.00019 2.08578 A18 2.09417 0.00003 0.00027 0.00000 0.00027 2.09445 A19 2.00714 0.00002 0.00030 -0.00014 0.00016 2.00729 A20 2.00714 0.00002 0.00030 -0.00014 0.00016 2.00729 A21 1.94676 -0.00004 -0.00039 -0.00003 -0.00043 1.94634 D1 0.00341 -0.00003 -0.00122 -0.00005 -0.00127 0.00213 D2 -3.13302 -0.00004 -0.00139 -0.00033 -0.00172 -3.13474 D3 3.09259 -0.00002 -0.00009 -0.00087 -0.00096 3.09162 D4 -0.04384 -0.00003 -0.00026 -0.00115 -0.00141 -0.04525 D5 -0.00341 0.00003 0.00122 0.00005 0.00127 -0.00213 D6 3.13302 0.00004 0.00139 0.00033 0.00172 3.13474 D7 -3.09259 0.00002 0.00009 0.00087 0.00096 -3.09162 D8 0.04384 0.00003 0.00026 0.00115 0.00141 0.04525 D9 2.74633 -0.00001 -0.00056 0.00025 -0.00032 2.74601 D10 0.44876 0.00000 -0.00059 0.00059 -0.00000 0.44876 D11 -0.44876 -0.00000 0.00059 -0.00059 0.00000 -0.44876 D12 -2.74633 0.00001 0.00056 -0.00025 0.00032 -2.74601 D13 -0.00138 0.00001 0.00014 0.00022 0.00036 -0.00103 D14 3.13968 0.00000 0.00024 -0.00014 0.00010 3.13978 D15 3.13502 0.00002 0.00030 0.00050 0.00080 3.13582 D16 -0.00710 0.00001 0.00041 0.00014 0.00055 -0.00656 D17 -0.00070 0.00001 0.00096 -0.00038 0.00058 -0.00013 D18 3.14041 0.00001 0.00017 0.00011 0.00027 3.14068 D19 3.14143 0.00002 0.00086 -0.00002 0.00083 -3.14092 D20 -0.00065 0.00001 0.00006 0.00047 0.00053 -0.00012 D21 0.00070 -0.00001 -0.00096 0.00038 -0.00058 0.00013 D22 -3.14143 -0.00002 -0.00086 0.00002 -0.00083 3.14092 D23 -3.14041 -0.00001 -0.00017 -0.00011 -0.00027 -3.14068 D24 0.00065 -0.00001 -0.00006 -0.00047 -0.00053 0.00012 D25 0.00138 -0.00001 -0.00014 -0.00022 -0.00036 0.00103 D26 -3.13502 -0.00002 -0.00030 -0.00050 -0.00080 -3.13582 D27 -3.13968 -0.00000 -0.00024 0.00014 -0.00010 -3.13978 D28 0.00710 -0.00001 -0.00041 -0.00014 -0.00055 0.00656 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003116 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-2.636374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029801 0.035326 -0.017612 2 6 0 -0.030094 0.020374 1.382083 3 6 0 1.166245 -0.001183 2.086699 4 6 0 2.386436 -0.009565 1.417307 5 6 0 2.390350 0.003874 0.025608 6 6 0 1.199148 0.025451 -0.687657 7 1 0 1.216372 0.030332 -1.772513 8 1 0 3.330560 -0.001728 -0.513847 9 1 0 3.317247 -0.025530 1.970087 10 1 0 1.142453 -0.010767 3.170388 11 1 0 -0.974462 0.021282 1.916313 12 7 0 -1.232418 -0.003067 -0.731954 13 1 0 -1.182303 0.361796 -1.672185 14 1 0 -2.034830 0.358275 -0.236739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399776 0.000000 3 C 2.420741 1.388587 0.000000 4 C 2.810553 2.416972 1.391769 0.000000 5 C 2.420741 2.774679 2.397197 1.391769 0.000000 6 C 1.399776 2.407257 2.774679 2.416972 1.388587 7 H 2.152359 3.391940 3.859667 3.397881 2.147595 8 H 3.397006 3.858631 3.383356 2.149602 1.083992 9 H 3.893248 3.398904 2.154298 1.082696 2.154298 10 H 3.397006 2.138660 1.083992 2.149602 3.383356 11 H 2.152359 1.085004 2.147595 3.397881 3.859667 12 N 1.399302 2.432136 3.701134 4.208974 3.701134 13 H 2.042659 3.282181 4.447094 4.734846 3.971707 14 H 2.042659 2.598794 3.971707 4.734846 4.447094 6 7 8 9 10 6 C 0.000000 7 H 1.085004 0.000000 8 H 2.138660 2.460703 0.000000 9 H 3.398904 4.292301 2.484084 0.000000 10 H 3.858631 4.943625 4.285030 2.484084 0.000000 11 H 3.391940 4.290371 4.943625 4.292301 2.460703 12 N 2.432136 2.660912 4.568187 5.291595 4.568187 13 H 2.598794 2.423547 4.673310 5.801906 5.384589 14 H 3.282181 3.610605 5.384589 5.801906 4.673310 11 12 13 14 11 H 0.000000 12 N 2.660912 0.000000 13 H 3.610605 1.009787 0.000000 14 H 2.423547 1.009787 1.669527 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.002346 0.934514 -0.000000 2 6 0 -0.003661 0.219917 1.203628 3 6 0 -0.003661 -1.168661 1.198599 4 6 0 -0.003584 -1.876038 0.000000 5 6 0 -0.003661 -1.168661 -1.198599 6 6 0 -0.003661 0.219917 -1.203628 7 1 0 -0.009141 0.759060 -2.145185 8 1 0 -0.002975 -1.701634 -2.142515 9 1 0 -0.002732 -2.958734 0.000000 10 1 0 -0.002975 -1.701634 2.142515 11 1 0 -0.009141 0.759060 2.145185 12 7 0 -0.062460 2.332524 -0.000000 13 1 0 0.293811 2.775143 -0.834763 14 1 0 0.293811 2.775143 0.834763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525375 2.5996295 1.7835248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7540383106 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/34741/Gau-15778.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000191 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') 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) = -287.694888529 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0043 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 -0.000023993 0.000016582 -0.000014209 2 6 0.000021973 -0.000013619 -0.000007787 3 6 -0.000012589 -0.000007492 0.000024833 4 6 -0.000008504 0.000022107 -0.000004996 5 6 0.000015798 -0.000007375 -0.000022963 6 6 0.000003706 -0.000013694 0.000022971 7 1 0.000001067 0.000012636 0.000000260 8 1 -0.000013547 0.000002694 0.000010203 9 1 -0.000005610 -0.000012066 -0.000003362 10 1 0.000002471 0.000002760 -0.000016768 11 1 0.000000712 0.000012634 0.000000859 12 7 0.000010316 -0.000013857 0.000006093 13 1 0.000002430 -0.000000661 0.000005246 14 1 0.000005771 -0.000000647 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024833 RMS 0.000012211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021118 RMS 0.000006309 Search for a local minimum. Step number 5 out of a maximum of 73 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= -3.01D-07 DEPred=-2.64D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.56D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01745 0.01984 0.02558 0.02836 0.02837 Eigenvalues --- 0.02849 0.02856 0.02857 0.02870 0.02948 Eigenvalues --- 0.04559 0.15864 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16190 0.22000 0.22297 Eigenvalues --- 0.23721 0.24965 0.33072 0.33250 0.33265 Eigenvalues --- 0.33283 0.34795 0.44415 0.45199 0.49508 Eigenvalues --- 0.50366 0.51196 0.55552 0.56305 0.56811 Eigenvalues --- 0.58067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.91712700D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35213 -0.42077 0.06864 Iteration 1 RMS(Cart)= 0.00018969 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.98D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64519 -0.00001 0.00003 -0.00003 0.00000 2.64520 R2 2.64519 -0.00001 0.00003 -0.00003 0.00000 2.64520 R3 2.64430 -0.00002 -0.00005 0.00000 -0.00005 2.64425 R4 2.62405 -0.00001 -0.00005 0.00001 -0.00003 2.62402 R5 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R6 2.63006 -0.00000 -0.00002 0.00001 -0.00001 2.63006 R7 2.04845 -0.00002 -0.00002 -0.00002 -0.00004 2.04841 R8 2.63006 -0.00000 -0.00002 0.00001 -0.00001 2.63006 R9 2.04600 -0.00001 -0.00004 0.00002 -0.00001 2.04599 R10 2.62405 -0.00001 -0.00005 0.00001 -0.00003 2.62402 R11 2.04845 -0.00002 -0.00002 -0.00002 -0.00004 2.04841 R12 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R13 1.90822 -0.00000 -0.00002 0.00002 0.00000 1.90822 R14 1.90822 -0.00000 -0.00002 0.00002 0.00000 1.90822 A1 2.07004 -0.00001 0.00000 -0.00003 -0.00003 2.07001 A2 2.10598 0.00000 -0.00000 0.00002 0.00001 2.10599 A3 2.10598 0.00000 -0.00000 0.00002 0.00001 2.10599 A4 2.10295 0.00001 -0.00001 0.00004 0.00003 2.10298 A5 2.08578 -0.00000 -0.00003 0.00001 -0.00003 2.08575 A6 2.09445 -0.00000 0.00005 -0.00005 -0.00000 2.09444 A7 2.10758 -0.00001 0.00001 -0.00004 -0.00003 2.10755 A8 2.08119 0.00001 -0.00000 0.00004 0.00003 2.08122 A9 2.09442 0.00000 -0.00001 0.00000 -0.00000 2.09442 A10 2.07527 0.00001 0.00001 0.00002 0.00003 2.07531 A11 2.10396 -0.00000 -0.00001 -0.00001 -0.00002 2.10394 A12 2.10396 -0.00000 -0.00001 -0.00001 -0.00002 2.10394 A13 2.10758 -0.00001 0.00001 -0.00004 -0.00003 2.10755 A14 2.09442 0.00000 -0.00001 0.00000 -0.00000 2.09442 A15 2.08119 0.00001 -0.00000 0.00004 0.00003 2.08122 A16 2.10295 0.00001 -0.00001 0.00004 0.00003 2.10298 A17 2.08578 -0.00000 -0.00003 0.00001 -0.00003 2.08575 A18 2.09445 -0.00000 0.00005 -0.00005 -0.00000 2.09444 A19 2.00729 -0.00000 0.00000 -0.00003 -0.00002 2.00727 A20 2.00729 -0.00000 0.00000 -0.00003 -0.00002 2.00727 A21 1.94634 0.00000 -0.00008 0.00005 -0.00003 1.94631 D1 0.00213 -0.00000 -0.00023 0.00006 -0.00017 0.00196 D2 -3.13474 -0.00001 -0.00036 -0.00000 -0.00036 -3.13510 D3 3.09162 -0.00000 -0.00032 0.00004 -0.00028 3.09134 D4 -0.04525 -0.00001 -0.00045 -0.00002 -0.00047 -0.04572 D5 -0.00213 0.00000 0.00023 -0.00006 0.00017 -0.00196 D6 3.13474 0.00001 0.00036 0.00000 0.00036 3.13510 D7 -3.09162 0.00000 0.00032 -0.00004 0.00028 -3.09134 D8 0.04525 0.00001 0.00045 0.00002 0.00047 0.04572 D9 2.74601 0.00000 -0.00001 0.00002 0.00001 2.74602 D10 0.44876 0.00000 0.00011 -0.00000 0.00010 0.44886 D11 -0.44876 -0.00000 -0.00011 0.00000 -0.00010 -0.44886 D12 -2.74601 -0.00000 0.00001 -0.00002 -0.00001 -2.74602 D13 -0.00103 0.00000 0.00010 -0.00004 0.00006 -0.00097 D14 3.13978 -0.00000 -0.00001 0.00000 -0.00001 3.13977 D15 3.13582 0.00000 0.00023 0.00002 0.00025 3.13607 D16 -0.00656 0.00000 0.00012 0.00006 0.00018 -0.00637 D17 -0.00013 -0.00000 0.00003 0.00003 0.00006 -0.00006 D18 3.14068 0.00000 0.00007 0.00016 0.00023 3.14091 D19 -3.14092 0.00000 0.00014 -0.00002 0.00012 -3.14080 D20 -0.00012 0.00001 0.00018 0.00012 0.00029 0.00017 D21 0.00013 0.00000 -0.00003 -0.00003 -0.00006 0.00006 D22 3.14092 -0.00000 -0.00014 0.00002 -0.00012 3.14080 D23 -3.14068 -0.00000 -0.00007 -0.00016 -0.00023 -3.14091 D24 0.00012 -0.00001 -0.00018 -0.00012 -0.00029 -0.00017 D25 0.00103 -0.00000 -0.00010 0.00004 -0.00006 0.00097 D26 -3.13582 -0.00000 -0.00023 -0.00002 -0.00025 -3.13607 D27 -3.13978 0.00000 0.00001 -0.00000 0.00001 -3.13977 D28 0.00656 -0.00000 -0.00012 -0.00006 -0.00018 0.00637 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.438922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3998 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3993 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0 ! ! R5 R(2,11) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3918 -DE/DX = 0.0 ! ! R7 R(3,10) 1.084 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3886 -DE/DX = 0.0 ! ! R11 R(5,8) 1.084 -DE/DX = 0.0 ! ! R12 R(6,7) 1.085 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0098 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6045 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.6636 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.6636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4901 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.5064 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7554 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.2433 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0013 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9043 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5478 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5478 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7554 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0013 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2433 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4901 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5064 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0029 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.0094 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.0094 -DE/DX = 0.0 ! ! A21 A(13,12,14) 111.5168 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1223 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.6073 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 177.137 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -2.5926 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1223 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.6073 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -177.137 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 2.5926 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 157.3349 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 25.7121 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -25.7121 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -157.3349 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0588 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.896 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 179.6695 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -0.3757 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0072 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.9476 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -179.9617 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -0.0069 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0072 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9617 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9476 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0069 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0588 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6695 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.896 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.3757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029801 0.035326 -0.017612 2 6 0 -0.030094 0.020374 1.382083 3 6 0 1.166245 -0.001183 2.086699 4 6 0 2.386436 -0.009565 1.417307 5 6 0 2.390350 0.003874 0.025608 6 6 0 1.199148 0.025451 -0.687657 7 1 0 1.216372 0.030332 -1.772513 8 1 0 3.330560 -0.001728 -0.513847 9 1 0 3.317247 -0.025530 1.970087 10 1 0 1.142453 -0.010767 3.170388 11 1 0 -0.974462 0.021282 1.916313 12 7 0 -1.232418 -0.003067 -0.731954 13 1 0 -1.182303 0.361796 -1.672185 14 1 0 -2.034830 0.358275 -0.236739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399776 0.000000 3 C 2.420741 1.388587 0.000000 4 C 2.810553 2.416972 1.391769 0.000000 5 C 2.420741 2.774679 2.397197 1.391769 0.000000 6 C 1.399776 2.407257 2.774679 2.416972 1.388587 7 H 2.152359 3.391940 3.859667 3.397881 2.147595 8 H 3.397006 3.858631 3.383356 2.149602 1.083992 9 H 3.893248 3.398904 2.154298 1.082696 2.154298 10 H 3.397006 2.138660 1.083992 2.149602 3.383356 11 H 2.152359 1.085004 2.147595 3.397881 3.859667 12 N 1.399302 2.432136 3.701134 4.208974 3.701134 13 H 2.042659 3.282181 4.447094 4.734846 3.971707 14 H 2.042659 2.598794 3.971707 4.734846 4.447094 6 7 8 9 10 6 C 0.000000 7 H 1.085004 0.000000 8 H 2.138660 2.460703 0.000000 9 H 3.398904 4.292301 2.484084 0.000000 10 H 3.858631 4.943625 4.285030 2.484084 0.000000 11 H 3.391940 4.290371 4.943625 4.292301 2.460703 12 N 2.432136 2.660912 4.568187 5.291595 4.568187 13 H 2.598794 2.423547 4.673310 5.801906 5.384589 14 H 3.282181 3.610605 5.384589 5.801906 4.673310 11 12 13 14 11 H 0.000000 12 N 2.660912 0.000000 13 H 3.610605 1.009787 0.000000 14 H 2.423547 1.009787 1.669527 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.002346 0.934514 -0.000000 2 6 0 -0.003661 0.219917 1.203628 3 6 0 -0.003661 -1.168661 1.198599 4 6 0 -0.003584 -1.876038 -0.000000 5 6 0 -0.003661 -1.168661 -1.198599 6 6 0 -0.003661 0.219917 -1.203628 7 1 0 -0.009141 0.759060 -2.145185 8 1 0 -0.002975 -1.701634 -2.142515 9 1 0 -0.002732 -2.958734 -0.000000 10 1 0 -0.002975 -1.701634 2.142515 11 1 0 -0.009141 0.759060 2.145185 12 7 0 -0.062460 2.332524 -0.000000 13 1 0 0.293811 2.775143 -0.834763 14 1 0 0.293811 2.775143 0.834763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525375 2.5996295 1.7835248 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (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 -- -14.32308 -10.21406 -10.17130 -10.17130 -10.16696 Alpha occ. eigenvalues -- -10.16695 -10.16143 -0.92472 -0.84076 -0.74733 Alpha occ. eigenvalues -- -0.72901 -0.61517 -0.60143 -0.52891 -0.51318 Alpha occ. eigenvalues -- -0.48039 -0.43551 -0.43280 -0.42114 -0.38790 Alpha occ. eigenvalues -- -0.36114 -0.34462 -0.31686 -0.25478 -0.21296 Alpha virt. eigenvalues -- -0.01301 -0.00393 0.00314 0.01492 0.02108 Alpha virt. eigenvalues -- 0.04067 0.04405 0.06448 0.06892 0.07712 Alpha virt. eigenvalues -- 0.08603 0.09141 0.09308 0.11928 0.12894 Alpha virt. eigenvalues -- 0.13060 0.13205 0.14020 0.14379 0.14516 Alpha virt. eigenvalues -- 0.16655 0.17125 0.17861 0.18019 0.19694 Alpha virt. eigenvalues -- 0.19720 0.20240 0.20512 0.20836 0.21108 Alpha virt. eigenvalues -- 0.21984 0.22321 0.23351 0.24973 0.25386 Alpha virt. eigenvalues -- 0.26285 0.27478 0.28407 0.29058 0.32455 Alpha virt. eigenvalues -- 0.32542 0.34613 0.36312 0.44205 0.44236 Alpha virt. eigenvalues -- 0.48538 0.50647 0.52052 0.52516 0.53294 Alpha virt. eigenvalues -- 0.53501 0.53954 0.54420 0.54748 0.55092 Alpha virt. eigenvalues -- 0.57001 0.60404 0.62300 0.62548 0.64522 Alpha virt. eigenvalues -- 0.64593 0.65520 0.66622 0.67811 0.67875 Alpha virt. eigenvalues -- 0.69703 0.71181 0.74744 0.75660 0.77357 Alpha virt. eigenvalues -- 0.77414 0.78248 0.80053 0.81211 0.81212 Alpha virt. eigenvalues -- 0.81588 0.82798 0.83864 0.84498 0.85608 Alpha virt. eigenvalues -- 0.86750 0.87433 0.87636 0.99401 1.00670 Alpha virt. eigenvalues -- 1.09518 1.12124 1.12400 1.13070 1.18771 Alpha virt. eigenvalues -- 1.20912 1.23211 1.25183 1.28292 1.29135 Alpha virt. eigenvalues -- 1.30877 1.31565 1.33554 1.34092 1.35361 Alpha virt. eigenvalues -- 1.38702 1.42316 1.45899 1.48466 1.49794 Alpha virt. eigenvalues -- 1.51348 1.55089 1.55126 1.59221 1.59659 Alpha virt. eigenvalues -- 1.63499 1.69297 1.69989 1.75014 1.78311 Alpha virt. eigenvalues -- 1.80540 1.85748 1.87087 1.93264 2.00062 Alpha virt. eigenvalues -- 2.00837 2.11674 2.16827 2.18234 2.23368 Alpha virt. eigenvalues -- 2.29792 2.33847 2.35026 2.47867 2.54544 Alpha virt. eigenvalues -- 2.59595 2.60162 2.63592 2.65918 2.67526 Alpha virt. eigenvalues -- 2.73658 2.74463 2.75051 2.77711 2.78076 Alpha virt. eigenvalues -- 2.82191 2.84612 2.85134 2.85708 2.87907 Alpha virt. eigenvalues -- 2.93826 2.98002 3.04925 3.11335 3.12055 Alpha virt. eigenvalues -- 3.12835 3.14232 3.19765 3.19934 3.26941 Alpha virt. eigenvalues -- 3.29629 3.30015 3.30774 3.32485 3.33811 Alpha virt. eigenvalues -- 3.39992 3.42752 3.42915 3.45763 3.46788 Alpha virt. eigenvalues -- 3.52667 3.58101 3.58495 3.58997 3.60831 Alpha virt. eigenvalues -- 3.61699 3.63546 3.66753 3.75281 3.75600 Alpha virt. eigenvalues -- 3.77002 3.80912 3.81689 3.87618 3.90658 Alpha virt. eigenvalues -- 3.93348 3.93993 3.94509 4.00997 4.02064 Alpha virt. eigenvalues -- 4.03959 4.35238 4.53242 4.61955 4.76536 Alpha virt. eigenvalues -- 4.81952 4.86341 4.99318 5.02297 5.08709 Alpha virt. eigenvalues -- 5.10143 5.29569 5.36909 5.38486 23.62697 Alpha virt. eigenvalues -- 23.99914 24.01126 24.08304 24.11009 24.14049 Alpha virt. eigenvalues -- 35.70990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049104 0.324103 0.047459 -0.173321 0.047459 0.324103 2 C 0.324103 5.433048 0.349070 -0.030697 -0.193420 -0.013158 3 C 0.047459 0.349070 4.980272 0.439567 0.101458 -0.193420 4 C -0.173321 -0.030697 0.439567 5.153194 0.439567 -0.030697 5 C 0.047459 -0.193420 0.101458 0.439567 4.980272 0.349070 6 C 0.324103 -0.013158 -0.193420 -0.030697 0.349070 5.433048 7 H -0.120544 -0.003671 -0.010232 0.033049 -0.014928 0.452388 8 H 0.034248 -0.006630 0.028248 -0.070205 0.422566 -0.074587 9 H -0.011184 0.035933 -0.082581 0.440876 -0.082581 0.035933 10 H 0.034248 -0.074587 0.422566 -0.070205 0.028248 -0.006630 11 H -0.120544 0.452388 -0.014928 0.033049 -0.010232 -0.003671 12 N 0.219298 -0.096501 0.031610 -0.016695 0.031610 -0.096501 13 H -0.012495 0.044690 -0.002845 0.000419 0.001758 -0.050093 14 H -0.012495 -0.050093 0.001758 0.000419 -0.002845 0.044690 7 8 9 10 11 12 1 C -0.120544 0.034248 -0.011184 0.034248 -0.120544 0.219298 2 C -0.003671 -0.006630 0.035933 -0.074587 0.452388 -0.096501 3 C -0.010232 0.028248 -0.082581 0.422566 -0.014928 0.031610 4 C 0.033049 -0.070205 0.440876 -0.070205 0.033049 -0.016695 5 C -0.014928 0.422566 -0.082581 0.028248 -0.010232 0.031610 6 C 0.452388 -0.074587 0.035933 -0.006630 -0.003671 -0.096501 7 H 0.604591 -0.006730 -0.000450 0.000104 -0.000389 -0.008818 8 H -0.006730 0.600460 -0.005655 -0.000456 0.000104 -0.001026 9 H -0.000450 -0.005655 0.598065 -0.005655 -0.000450 0.000520 10 H 0.000104 -0.000456 -0.005655 0.600460 -0.006730 -0.001026 11 H -0.000389 0.000104 -0.000450 -0.006730 0.604591 -0.008818 12 N -0.008818 -0.001026 0.000520 -0.001026 -0.008818 6.709200 13 H 0.007246 -0.000036 -0.000009 0.000036 -0.000113 0.364536 14 H -0.000113 0.000036 -0.000009 -0.000036 0.007246 0.364536 13 14 1 C -0.012495 -0.012495 2 C 0.044690 -0.050093 3 C -0.002845 0.001758 4 C 0.000419 0.000419 5 C 0.001758 -0.002845 6 C -0.050093 0.044690 7 H 0.007246 -0.000113 8 H -0.000036 0.000036 9 H -0.000009 -0.000009 10 H 0.000036 -0.000036 11 H -0.000113 0.007246 12 N 0.364536 0.364536 13 H 0.468245 -0.037872 14 H -0.037872 0.468245 Mulliken charges: 1 1 C 0.370559 2 C -0.170475 3 C -0.098000 4 C -0.148321 5 C -0.098000 6 C -0.170475 7 H 0.068497 8 H 0.079665 9 H 0.077245 10 H 0.079665 11 H 0.068497 12 N -0.491923 13 H 0.216534 14 H 0.216534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.370559 2 C -0.101979 3 C -0.018336 4 C -0.071076 5 C -0.018336 6 C -0.101979 12 N -0.058855 Electronic spatial extent (au): = 685.9338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9846 Y= 1.2340 Z= -0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1329 YY= -35.7184 ZZ= -37.0674 XY= 3.2688 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1600 YY= 4.2545 ZZ= 2.9055 XY= 3.2688 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6915 YYY= 15.1402 ZZZ= -0.0000 XYY= 9.7662 XXY= 2.7525 XXZ= 0.0000 XZZ= 0.6044 YZZ= 5.4666 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.6926 YYYY= -512.6987 ZZZZ= -287.8457 XXXY= 1.1005 XXXZ= -0.0000 YYYX= 28.2018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.0319 XXZZ= -68.3966 YYZZ= -125.2366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0068 N-N= 2.717540383106D+02 E-N=-1.211773596249D+03 KE= 2.864547199221D+02 Symmetry A' KE= 2.031450613876D+02 Symmetry A" KE= 8.330965853451D+01 B after Tr= -0.005923 -0.013868 -0.003552 Rot= 0.999999 0.000529 0.000002 -0.000890 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 Variables: B1=1.39977558 B2=1.38858748 B3=1.39176919 B4=1.39176919 B5=1.39977558 B6=1.08500412 B7=1.08399188 B8=1.082696 B9=1.08399188 B10=1.08500412 B11=1.39930152 B12=1.0097875 B13=1.0097875 A1=120.49014523 A2=120.75538419 A3=118.90430781 A4=118.60451807 A5=119.50642265 A6=119.24326262 A7=120.5478383 A8=120.00133777 A9=119.50642265 A10=120.66359715 A11=115.00944253 A12=115.00944253 D1=-0.05878785 D2=-0.00719106 D3=0.12231403 D4=179.60731182 D5=-179.89604751 D6=-179.94763029 D7=-179.96168536 D8=-179.60731182 D9=177.13702784 D10=157.3349495 D11=25.71206166 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H7N1\BESSELMAN\03-Apr -2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H7N anil ine Cs\\0,1\C,-0.0298008768,0.0353259221,-0.0176123972\C,-0.0300938041 ,0.0203735341,1.3820832917\C,1.1662451568,-0.0011830512,2.0866992165\C ,2.3864357191,-0.0095652867,1.4173068066\C,2.3903497672,0.0038736697,0 .025608009\C,1.1991476064,0.0254514749,-0.6876570243\H,1.2163724827,0. 0303322063,-1.7725134277\H,3.3305599614,-0.0017281004,-0.5138470849\H, 3.3172472277,-0.0255296544,1.9700867746\H,1.1424527037,-0.0107670729,3 .1703875726\H,-0.9744620591,0.0212819675,1.9163133056\N,-1.2324176339, -0.0030666488,-0.7319538354\H,-1.1823031804,0.3617963446,-1.6721848338 \H,-2.0348300696,0.3582745945,-0.2367391531\\Version=ES64L-G16RevC.01\ State=1-A'\HF=-287.6948885\RMSD=5.081e-09\RMSF=1.221e-05\Dipole=-0.412 6381,0.3948655,-0.2441015\Quadrupole=2.8490289,-5.2457391,2.3967102,-2 .1938638,0.4037412,-1.3211295\PG=CS [SG(C2H1N1),X(C4H6)]\\@ The archive entry for this job was punched. THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 6 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 14.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 08:24:49 2023. 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-1704971/34741/Gau-15778.chk" ---------------- C6H7N aniline Cs ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0298008768,0.0353259221,-0.0176123972 C,0,-0.0300938041,0.0203735341,1.3820832917 C,0,1.1662451568,-0.0011830512,2.0866992165 C,0,2.3864357191,-0.0095652867,1.4173068066 C,0,2.3903497672,0.0038736697,0.025608009 C,0,1.1991476064,0.0254514749,-0.6876570243 H,0,1.2163724827,0.0303322063,-1.7725134277 H,0,3.3305599614,-0.0017281004,-0.5138470849 H,0,3.3172472277,-0.0255296544,1.9700867746 H,0,1.1424527037,-0.0107670729,3.1703875726 H,0,-0.9744620591,0.0212819675,1.9163133056 N,0,-1.2324176339,-0.0030666488,-0.7319538354 H,0,-1.1823031804,0.3617963446,-1.6721848338 H,0,-2.0348300696,0.3582745945,-0.2367391531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3998 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3993 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3886 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.085 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.084 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3918 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3886 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.084 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.085 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0098 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6045 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.6636 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.6636 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4901 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.5064 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0029 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7554 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.2433 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0013 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9043 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.5478 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5478 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7554 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0013 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.2433 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4901 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5064 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0029 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 115.0094 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 115.0094 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 111.5168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1223 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.6073 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 177.137 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -2.5926 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1223 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.6073 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -177.137 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 2.5926 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 157.3349 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) 25.7121 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -25.7121 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -157.3349 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0588 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 179.896 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 179.6695 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) -0.3757 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0072 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 179.9476 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) -179.9617 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) -0.0069 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0072 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.9617 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) -179.9476 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0069 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0588 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.6695 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -179.896 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.3757 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 -0.029801 0.035326 -0.017612 2 6 0 -0.030094 0.020374 1.382083 3 6 0 1.166245 -0.001183 2.086699 4 6 0 2.386436 -0.009565 1.417307 5 6 0 2.390350 0.003874 0.025608 6 6 0 1.199148 0.025451 -0.687657 7 1 0 1.216372 0.030332 -1.772513 8 1 0 3.330560 -0.001728 -0.513847 9 1 0 3.317247 -0.025530 1.970087 10 1 0 1.142453 -0.010767 3.170388 11 1 0 -0.974462 0.021282 1.916313 12 7 0 -1.232418 -0.003067 -0.731954 13 1 0 -1.182303 0.361796 -1.672185 14 1 0 -2.034830 0.358275 -0.236739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399776 0.000000 3 C 2.420741 1.388587 0.000000 4 C 2.810553 2.416972 1.391769 0.000000 5 C 2.420741 2.774679 2.397197 1.391769 0.000000 6 C 1.399776 2.407257 2.774679 2.416972 1.388587 7 H 2.152359 3.391940 3.859667 3.397881 2.147595 8 H 3.397006 3.858631 3.383356 2.149602 1.083992 9 H 3.893248 3.398904 2.154298 1.082696 2.154298 10 H 3.397006 2.138660 1.083992 2.149602 3.383356 11 H 2.152359 1.085004 2.147595 3.397881 3.859667 12 N 1.399302 2.432136 3.701134 4.208974 3.701134 13 H 2.042659 3.282181 4.447094 4.734846 3.971707 14 H 2.042659 2.598794 3.971707 4.734846 4.447094 6 7 8 9 10 6 C 0.000000 7 H 1.085004 0.000000 8 H 2.138660 2.460703 0.000000 9 H 3.398904 4.292301 2.484084 0.000000 10 H 3.858631 4.943625 4.285030 2.484084 0.000000 11 H 3.391940 4.290371 4.943625 4.292301 2.460703 12 N 2.432136 2.660912 4.568187 5.291595 4.568187 13 H 2.598794 2.423547 4.673310 5.801906 5.384589 14 H 3.282181 3.610605 5.384589 5.801906 4.673310 11 12 13 14 11 H 0.000000 12 N 2.660912 0.000000 13 H 3.610605 1.009787 0.000000 14 H 2.423547 1.009787 1.669527 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.002346 0.934514 0.000000 2 6 0 -0.003661 0.219917 1.203628 3 6 0 -0.003661 -1.168661 1.198599 4 6 0 -0.003584 -1.876038 -0.000000 5 6 0 -0.003661 -1.168661 -1.198599 6 6 0 -0.003661 0.219917 -1.203628 7 1 0 -0.009141 0.759060 -2.145185 8 1 0 -0.002975 -1.701634 -2.142515 9 1 0 -0.002732 -2.958734 -0.000000 10 1 0 -0.002975 -1.701634 2.142515 11 1 0 -0.009141 0.759060 2.145185 12 7 0 -0.062460 2.332524 0.000000 13 1 0 0.293811 2.775143 -0.834763 14 1 0 0.293811 2.775143 0.834763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525375 2.5996295 1.7835248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7540383106 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/34741/Gau-15778.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') (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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') 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) = -287.694888529 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 231 NBasis= 231 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 231 NOA= 25 NOB= 25 NVA= 206 NVB= 206 **** Warning!!: The largest alpha MO coefficient is 0.15363326D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.72D-14 3.33D-09 XBig12= 1.32D+02 6.60D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.72D-14 3.33D-09 XBig12= 3.41D+01 1.33D+00. 30 vectors produced by pass 2 Test12= 1.72D-14 3.33D-09 XBig12= 6.67D-01 1.58D-01. 30 vectors produced by pass 3 Test12= 1.72D-14 3.33D-09 XBig12= 5.31D-03 8.99D-03. 30 vectors produced by pass 4 Test12= 1.72D-14 3.33D-09 XBig12= 1.58D-05 5.33D-04. 30 vectors produced by pass 5 Test12= 1.72D-14 3.33D-09 XBig12= 3.26D-08 3.56D-05. 13 vectors produced by pass 6 Test12= 1.72D-14 3.33D-09 XBig12= 5.60D-11 1.00D-06. 3 vectors produced by pass 7 Test12= 1.72D-14 3.33D-09 XBig12= 8.70D-14 5.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 196 with 30 vectors. Isotropic polarizability for W= 0.000000 79.29 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') (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') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (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 -- -14.32308 -10.21406 -10.17130 -10.17130 -10.16696 Alpha occ. eigenvalues -- -10.16695 -10.16143 -0.92472 -0.84076 -0.74733 Alpha occ. eigenvalues -- -0.72901 -0.61517 -0.60143 -0.52891 -0.51318 Alpha occ. eigenvalues -- -0.48039 -0.43551 -0.43280 -0.42114 -0.38790 Alpha occ. eigenvalues -- -0.36114 -0.34462 -0.31686 -0.25478 -0.21296 Alpha virt. eigenvalues -- -0.01301 -0.00393 0.00314 0.01492 0.02108 Alpha virt. eigenvalues -- 0.04067 0.04405 0.06448 0.06892 0.07712 Alpha virt. eigenvalues -- 0.08603 0.09141 0.09308 0.11928 0.12894 Alpha virt. eigenvalues -- 0.13060 0.13205 0.14020 0.14379 0.14516 Alpha virt. eigenvalues -- 0.16655 0.17125 0.17861 0.18019 0.19694 Alpha virt. eigenvalues -- 0.19720 0.20240 0.20512 0.20836 0.21108 Alpha virt. eigenvalues -- 0.21984 0.22321 0.23351 0.24973 0.25386 Alpha virt. eigenvalues -- 0.26285 0.27478 0.28407 0.29058 0.32455 Alpha virt. eigenvalues -- 0.32542 0.34613 0.36312 0.44205 0.44236 Alpha virt. eigenvalues -- 0.48538 0.50647 0.52052 0.52516 0.53294 Alpha virt. eigenvalues -- 0.53501 0.53954 0.54420 0.54748 0.55092 Alpha virt. eigenvalues -- 0.57001 0.60404 0.62300 0.62548 0.64522 Alpha virt. eigenvalues -- 0.64593 0.65520 0.66622 0.67811 0.67875 Alpha virt. eigenvalues -- 0.69703 0.71181 0.74744 0.75660 0.77357 Alpha virt. eigenvalues -- 0.77414 0.78248 0.80053 0.81211 0.81212 Alpha virt. eigenvalues -- 0.81588 0.82798 0.83864 0.84498 0.85608 Alpha virt. eigenvalues -- 0.86750 0.87433 0.87636 0.99401 1.00670 Alpha virt. eigenvalues -- 1.09518 1.12124 1.12400 1.13070 1.18771 Alpha virt. eigenvalues -- 1.20912 1.23211 1.25183 1.28292 1.29135 Alpha virt. eigenvalues -- 1.30877 1.31565 1.33554 1.34092 1.35361 Alpha virt. eigenvalues -- 1.38702 1.42316 1.45899 1.48466 1.49794 Alpha virt. eigenvalues -- 1.51348 1.55089 1.55126 1.59221 1.59659 Alpha virt. eigenvalues -- 1.63499 1.69297 1.69989 1.75014 1.78311 Alpha virt. eigenvalues -- 1.80540 1.85748 1.87087 1.93264 2.00062 Alpha virt. eigenvalues -- 2.00837 2.11674 2.16827 2.18234 2.23368 Alpha virt. eigenvalues -- 2.29792 2.33847 2.35026 2.47867 2.54544 Alpha virt. eigenvalues -- 2.59595 2.60162 2.63592 2.65918 2.67526 Alpha virt. eigenvalues -- 2.73658 2.74463 2.75051 2.77711 2.78076 Alpha virt. eigenvalues -- 2.82191 2.84612 2.85134 2.85708 2.87907 Alpha virt. eigenvalues -- 2.93826 2.98002 3.04925 3.11335 3.12055 Alpha virt. eigenvalues -- 3.12835 3.14232 3.19765 3.19934 3.26941 Alpha virt. eigenvalues -- 3.29629 3.30015 3.30774 3.32485 3.33811 Alpha virt. eigenvalues -- 3.39992 3.42752 3.42915 3.45763 3.46788 Alpha virt. eigenvalues -- 3.52667 3.58101 3.58495 3.58997 3.60831 Alpha virt. eigenvalues -- 3.61699 3.63546 3.66753 3.75281 3.75600 Alpha virt. eigenvalues -- 3.77002 3.80912 3.81689 3.87618 3.90658 Alpha virt. eigenvalues -- 3.93348 3.93993 3.94509 4.00997 4.02064 Alpha virt. eigenvalues -- 4.03959 4.35238 4.53242 4.61955 4.76536 Alpha virt. eigenvalues -- 4.81952 4.86341 4.99318 5.02297 5.08709 Alpha virt. eigenvalues -- 5.10143 5.29569 5.36909 5.38486 23.62697 Alpha virt. eigenvalues -- 23.99914 24.01126 24.08304 24.11009 24.14049 Alpha virt. eigenvalues -- 35.70990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049105 0.324103 0.047459 -0.173320 0.047459 0.324103 2 C 0.324103 5.433048 0.349070 -0.030697 -0.193420 -0.013157 3 C 0.047459 0.349070 4.980272 0.439567 0.101458 -0.193420 4 C -0.173320 -0.030697 0.439567 5.153193 0.439567 -0.030697 5 C 0.047459 -0.193420 0.101458 0.439567 4.980272 0.349070 6 C 0.324103 -0.013157 -0.193420 -0.030697 0.349070 5.433048 7 H -0.120544 -0.003671 -0.010232 0.033049 -0.014928 0.452388 8 H 0.034248 -0.006630 0.028248 -0.070205 0.422566 -0.074587 9 H -0.011184 0.035933 -0.082581 0.440876 -0.082581 0.035933 10 H 0.034248 -0.074587 0.422566 -0.070205 0.028248 -0.006630 11 H -0.120544 0.452388 -0.014928 0.033049 -0.010232 -0.003671 12 N 0.219298 -0.096501 0.031610 -0.016695 0.031610 -0.096501 13 H -0.012495 0.044690 -0.002845 0.000419 0.001758 -0.050093 14 H -0.012495 -0.050093 0.001758 0.000419 -0.002845 0.044690 7 8 9 10 11 12 1 C -0.120544 0.034248 -0.011184 0.034248 -0.120544 0.219298 2 C -0.003671 -0.006630 0.035933 -0.074587 0.452388 -0.096501 3 C -0.010232 0.028248 -0.082581 0.422566 -0.014928 0.031610 4 C 0.033049 -0.070205 0.440876 -0.070205 0.033049 -0.016695 5 C -0.014928 0.422566 -0.082581 0.028248 -0.010232 0.031610 6 C 0.452388 -0.074587 0.035933 -0.006630 -0.003671 -0.096501 7 H 0.604591 -0.006730 -0.000450 0.000104 -0.000389 -0.008818 8 H -0.006730 0.600460 -0.005655 -0.000456 0.000104 -0.001026 9 H -0.000450 -0.005655 0.598065 -0.005655 -0.000450 0.000520 10 H 0.000104 -0.000456 -0.005655 0.600460 -0.006730 -0.001026 11 H -0.000389 0.000104 -0.000450 -0.006730 0.604591 -0.008818 12 N -0.008818 -0.001026 0.000520 -0.001026 -0.008818 6.709199 13 H 0.007246 -0.000036 -0.000009 0.000036 -0.000113 0.364536 14 H -0.000113 0.000036 -0.000009 -0.000036 0.007246 0.364536 13 14 1 C -0.012495 -0.012495 2 C 0.044690 -0.050093 3 C -0.002845 0.001758 4 C 0.000419 0.000419 5 C 0.001758 -0.002845 6 C -0.050093 0.044690 7 H 0.007246 -0.000113 8 H -0.000036 0.000036 9 H -0.000009 -0.000009 10 H 0.000036 -0.000036 11 H -0.000113 0.007246 12 N 0.364536 0.364536 13 H 0.468245 -0.037872 14 H -0.037872 0.468245 Mulliken charges: 1 1 C 0.370559 2 C -0.170475 3 C -0.098000 4 C -0.148321 5 C -0.098000 6 C -0.170475 7 H 0.068497 8 H 0.079665 9 H 0.077245 10 H 0.079665 11 H 0.068497 12 N -0.491923 13 H 0.216534 14 H 0.216534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.370559 2 C -0.101978 3 C -0.018336 4 C -0.071076 5 C -0.018336 6 C -0.101978 12 N -0.058855 APT charges: 1 1 C 0.510852 2 C -0.160812 3 C 0.077679 4 C -0.175731 5 C 0.077679 6 C -0.160812 7 H 0.023453 8 H 0.028650 9 H 0.032184 10 H 0.028650 11 H 0.023453 12 N -0.661063 13 H 0.177909 14 H 0.177909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.510852 2 C -0.137358 3 C 0.106329 4 C -0.143547 5 C 0.106329 6 C -0.137358 12 N -0.305245 Electronic spatial extent (au): = 685.9339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9846 Y= 1.2340 Z= -0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1330 YY= -35.7184 ZZ= -37.0674 XY= 3.2688 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1600 YY= 4.2545 ZZ= 2.9055 XY= 3.2688 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6915 YYY= 15.1402 ZZZ= -0.0000 XYY= 9.7662 XXY= 2.7525 XXZ= -0.0000 XZZ= 0.6044 YZZ= 5.4666 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.6926 YYYY= -512.6987 ZZZZ= -287.8457 XXXY= 1.1005 XXXZ= -0.0000 YYYX= 28.2018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.0319 XXZZ= -68.3966 YYZZ= -125.2366 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.0068 N-N= 2.717540383106D+02 E-N=-1.211773590765D+03 KE= 2.864547178367D+02 Symmetry A' KE= 2.031450599810D+02 Symmetry A" KE= 8.330965785572D+01 Exact polarizability: 49.166 -0.023 102.855 -0.000 0.000 85.857 Approx polarizability: 74.250 -0.633 162.003 0.000 -0.000 141.210 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 --- -6.8775 -3.9296 -3.5767 -0.0009 -0.0008 0.0009 Low frequencies --- 219.2367 283.1557 383.3936 Diagonal vibrational polarizability: 16.6305220 21.0310804 7.1975137 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 -- 219.2366 283.1557 383.3936 Red. masses -- 3.6206 1.0346 2.9585 Frc consts -- 0.1025 0.0489 0.2562 IR Inten -- 5.3661 19.7678 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.17 2 6 -0.23 -0.00 -0.00 0.02 0.00 -0.01 -0.01 0.05 -0.15 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.09 0.02 4 6 0.23 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.07 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.02 6 6 -0.23 -0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.05 -0.15 7 1 -0.31 0.00 0.00 -0.09 -0.00 -0.01 0.03 -0.16 -0.21 8 1 0.04 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.19 0.08 9 1 0.50 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.14 10 1 0.04 -0.00 0.00 0.02 0.01 0.01 0.00 0.19 0.08 11 1 -0.31 0.00 -0.00 0.09 0.00 -0.01 -0.03 0.16 -0.21 12 7 0.24 0.02 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.26 13 1 0.39 -0.10 0.00 0.65 0.03 0.27 -0.14 0.35 0.39 14 1 0.39 -0.10 -0.00 -0.65 -0.03 0.27 0.14 -0.35 0.39 4 5 6 A" A' A' Frequencies -- 417.5850 503.4972 537.7579 Red. masses -- 2.9289 2.2721 6.4026 Frc consts -- 0.3009 0.3394 1.0909 IR Inten -- 0.2136 65.4318 6.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.25 -0.00 -0.00 0.04 0.25 0.00 2 6 -0.21 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.06 -0.16 3 6 0.21 -0.00 -0.00 -0.11 0.01 0.00 -0.02 -0.12 -0.14 4 6 -0.00 -0.00 -0.00 0.16 0.01 0.00 0.03 -0.34 -0.00 5 6 -0.21 0.00 -0.00 -0.11 0.01 -0.00 -0.02 -0.12 0.14 6 6 0.21 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.06 0.16 7 1 0.43 0.00 0.00 -0.34 0.01 0.00 -0.05 -0.28 0.03 8 1 -0.47 0.00 -0.00 -0.43 0.00 -0.00 -0.08 0.06 0.04 9 1 0.00 -0.00 -0.00 0.19 0.01 0.00 0.02 -0.34 -0.00 10 1 0.47 -0.00 -0.00 -0.43 0.00 0.00 -0.08 0.06 -0.04 11 1 -0.43 -0.00 0.00 -0.34 0.01 -0.00 -0.05 -0.28 -0.03 12 7 -0.00 0.00 -0.01 -0.02 -0.04 0.00 -0.05 0.39 -0.00 13 1 0.11 -0.01 0.03 -0.33 0.14 -0.03 0.16 0.31 0.03 14 1 -0.11 0.01 0.03 -0.33 0.14 0.03 0.16 0.31 -0.03 7 8 9 A' A" A' Frequencies -- 608.3903 637.6743 699.7939 Red. masses -- 1.3917 6.3724 1.9019 Frc consts -- 0.3035 1.5267 0.5488 IR Inten -- 245.8406 0.3037 28.9429 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.00 -0.00 0.00 0.13 -0.10 0.00 -0.00 2 6 0.03 -0.00 0.01 0.00 0.24 0.19 0.08 0.00 -0.00 3 6 -0.03 0.00 0.02 -0.00 0.27 -0.24 -0.16 0.00 -0.00 4 6 0.04 0.04 0.00 0.00 -0.00 -0.13 0.11 -0.00 0.00 5 6 -0.03 0.00 -0.02 0.00 -0.27 -0.24 -0.16 0.00 0.00 6 6 0.03 -0.00 -0.01 -0.00 -0.24 0.19 0.08 0.00 0.00 7 1 -0.09 0.03 0.01 -0.00 -0.10 0.26 0.53 -0.00 -0.00 8 1 -0.15 -0.03 -0.01 -0.00 -0.14 -0.32 0.08 0.00 0.00 9 1 -0.02 0.04 -0.00 0.00 -0.00 0.31 0.59 -0.00 -0.00 10 1 -0.15 -0.03 0.01 0.00 0.14 -0.32 0.08 0.00 -0.00 11 1 -0.09 0.03 -0.01 0.00 0.10 0.26 0.53 -0.00 0.00 12 7 -0.13 0.04 -0.00 -0.00 0.00 0.07 0.00 -0.00 -0.00 13 1 0.60 -0.28 0.11 0.01 0.03 0.09 -0.01 -0.01 -0.01 14 1 0.60 -0.28 -0.11 -0.01 -0.03 0.09 -0.01 -0.01 0.01 10 11 12 A' A" A' Frequencies -- 759.1664 822.9430 831.2419 Red. masses -- 1.8063 1.2591 4.3065 Frc consts -- 0.6134 0.5024 1.7532 IR Inten -- 71.3178 0.0302 3.4319 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 2 6 -0.08 -0.00 0.01 0.09 0.00 0.00 -0.01 -0.07 0.18 3 6 -0.01 -0.01 0.01 0.06 -0.00 0.00 0.00 -0.14 0.22 4 6 -0.13 0.01 -0.00 0.00 0.00 -0.00 0.03 0.13 0.00 5 6 -0.01 -0.01 -0.01 -0.06 0.00 0.00 0.00 -0.14 -0.22 6 6 -0.08 -0.00 -0.01 -0.09 -0.00 0.00 -0.01 -0.07 -0.18 7 1 0.05 0.00 -0.00 0.59 -0.00 -0.00 0.10 -0.03 -0.17 8 1 0.49 -0.02 -0.00 0.38 0.01 -0.00 -0.05 -0.40 -0.08 9 1 0.65 0.01 -0.00 -0.00 0.00 -0.00 -0.15 0.13 0.00 10 1 0.49 -0.02 0.00 -0.38 -0.01 -0.00 -0.05 -0.40 0.08 11 1 0.05 0.00 0.00 -0.59 0.00 -0.00 0.10 -0.03 0.17 12 7 -0.05 0.02 0.00 0.00 0.00 -0.01 0.03 0.25 0.00 13 1 0.06 0.00 0.03 0.04 0.01 0.02 -0.13 0.34 -0.02 14 1 0.06 0.00 -0.03 -0.04 -0.01 0.02 -0.13 0.34 0.02 13 14 15 A' A" A' Frequencies -- 881.1906 959.1023 976.5108 Red. masses -- 1.5391 1.3534 1.2661 Frc consts -- 0.7041 0.7335 0.7113 IR Inten -- 9.2863 0.0017 0.0898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.11 -0.00 0.01 -0.07 -0.00 -0.00 0.03 0.00 0.00 3 6 -0.01 -0.01 0.01 0.10 0.00 -0.00 -0.08 -0.00 0.00 4 6 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.00 0.00 5 6 -0.01 -0.01 -0.01 -0.10 -0.00 -0.00 -0.08 -0.00 -0.00 6 6 0.11 -0.00 -0.01 0.07 0.00 -0.00 0.03 0.00 -0.00 7 1 -0.56 0.00 -0.01 -0.37 0.01 0.00 -0.24 0.00 0.00 8 1 0.03 -0.02 -0.00 0.59 -0.01 0.00 0.54 -0.00 -0.00 9 1 0.57 0.00 -0.00 0.00 -0.00 0.01 -0.52 -0.00 0.00 10 1 0.03 -0.02 0.00 -0.59 0.01 0.00 0.54 -0.00 0.00 11 1 -0.56 0.00 0.01 0.37 -0.01 0.00 -0.24 0.00 -0.00 12 7 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.03 0.02 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 14 1 -0.03 0.02 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 16 17 18 A' A' A" Frequencies -- 1014.6193 1046.8610 1066.2192 Red. masses -- 6.0486 2.1425 1.5984 Frc consts -- 3.6687 1.3834 1.0706 IR Inten -- 2.2845 3.2402 3.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.09 2 6 0.01 -0.18 -0.35 -0.00 0.06 -0.06 -0.00 0.06 0.08 3 6 -0.00 -0.04 0.08 0.00 -0.02 0.18 0.00 -0.04 0.05 4 6 0.00 0.37 0.00 -0.00 -0.16 -0.00 0.00 0.00 -0.08 5 6 -0.00 -0.04 -0.08 0.00 -0.02 -0.18 -0.00 0.04 0.05 6 6 0.01 -0.18 0.35 -0.00 0.06 0.06 0.00 -0.06 0.08 7 1 -0.03 -0.07 0.42 0.01 0.38 0.24 -0.02 -0.22 0.00 8 1 0.02 -0.02 -0.07 -0.00 0.30 -0.37 0.00 0.23 -0.04 9 1 -0.01 0.38 0.00 0.00 -0.17 -0.00 -0.00 0.00 -0.41 10 1 0.02 -0.02 0.07 -0.00 0.30 0.37 -0.00 -0.23 -0.04 11 1 -0.03 -0.07 -0.42 0.01 0.38 -0.24 0.02 0.22 0.00 12 7 0.02 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.07 13 1 -0.07 0.05 -0.02 -0.01 -0.02 -0.00 -0.10 0.50 0.15 14 1 -0.07 0.05 0.02 -0.01 -0.02 0.00 0.10 -0.50 0.15 19 20 21 A" A" A' Frequencies -- 1136.6651 1180.4118 1201.3867 Red. masses -- 1.2774 1.1194 1.1360 Frc consts -- 0.9724 0.9190 0.9660 IR Inten -- 3.7288 2.0407 9.9866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.02 0.00 2 6 -0.00 -0.07 0.02 -0.00 0.01 -0.01 -0.00 0.05 -0.02 3 6 -0.00 0.03 -0.02 0.00 -0.04 -0.03 0.00 -0.04 -0.03 4 6 -0.00 0.00 0.04 -0.00 -0.00 0.07 -0.00 -0.01 0.00 5 6 0.00 -0.03 -0.02 -0.00 0.04 -0.03 0.00 -0.04 0.03 6 6 0.00 0.07 0.02 0.00 -0.01 -0.01 -0.00 0.05 0.02 7 1 -0.00 0.42 0.21 -0.00 -0.17 -0.10 0.01 0.44 0.24 8 1 -0.00 -0.10 0.01 0.00 0.43 -0.24 -0.00 -0.42 0.25 9 1 0.00 0.00 0.38 0.00 0.00 0.66 0.00 -0.01 -0.00 10 1 0.00 0.10 0.01 -0.00 -0.43 -0.24 -0.00 -0.42 -0.25 11 1 0.00 -0.42 0.21 0.00 0.17 -0.10 0.01 0.44 -0.24 12 7 -0.00 -0.00 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.09 0.41 0.11 -0.01 0.03 0.01 -0.01 0.02 0.00 14 1 0.09 -0.41 0.11 0.01 -0.03 0.01 -0.01 0.02 -0.00 22 23 24 A' A" A" Frequencies -- 1293.1964 1341.8007 1374.1229 Red. masses -- 3.3520 4.9410 1.2944 Frc consts -- 3.3028 5.2413 1.4400 IR Inten -- 69.3436 6.1081 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.36 -0.00 -0.00 0.00 0.25 0.00 -0.00 -0.09 2 6 -0.00 0.08 -0.04 -0.00 0.21 -0.11 0.00 0.06 -0.03 3 6 -0.00 -0.08 0.08 0.00 -0.20 -0.12 -0.00 0.04 0.03 4 6 0.00 0.01 -0.00 -0.00 -0.00 0.26 0.00 -0.00 0.06 5 6 -0.00 -0.08 -0.08 -0.00 0.20 -0.12 0.00 -0.04 0.03 6 6 -0.00 0.08 0.04 0.00 -0.21 -0.11 -0.00 -0.06 -0.03 7 1 0.00 -0.32 -0.21 -0.00 0.20 0.12 0.00 0.41 0.24 8 1 0.00 -0.38 0.07 -0.00 -0.21 0.11 0.00 0.37 -0.19 9 1 -0.00 0.00 -0.00 0.00 -0.00 -0.40 -0.00 0.00 -0.34 10 1 0.00 -0.38 -0.07 0.00 0.21 0.11 -0.00 -0.37 -0.19 11 1 0.00 -0.32 0.21 0.00 -0.20 0.12 -0.00 -0.41 0.24 12 7 -0.01 -0.18 0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.04 13 1 0.05 -0.32 -0.04 -0.09 0.34 0.10 0.03 -0.18 -0.04 14 1 0.05 -0.32 0.04 0.09 -0.34 0.10 -0.03 0.18 -0.04 25 26 27 A" A' A" Frequencies -- 1504.2764 1533.7300 1625.5132 Red. masses -- 2.2794 2.2864 5.5095 Frc consts -- 3.0389 3.1689 8.5772 IR Inten -- 1.6565 60.5203 4.6517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.16 0.00 0.00 -0.00 0.34 2 6 0.00 0.12 0.03 -0.00 -0.06 0.09 0.00 0.08 -0.19 3 6 -0.00 -0.14 0.03 -0.00 -0.12 -0.10 -0.00 0.08 0.20 4 6 -0.00 0.00 -0.15 0.00 0.11 0.00 0.00 0.00 -0.33 5 6 0.00 0.14 0.03 -0.00 -0.12 0.10 0.00 -0.08 0.20 6 6 -0.00 -0.12 0.03 -0.00 -0.06 -0.09 -0.00 -0.08 -0.19 7 1 0.00 0.19 0.23 0.00 0.41 0.16 0.00 0.27 -0.00 8 1 -0.00 -0.23 0.25 -0.00 0.44 -0.20 0.00 0.27 0.02 9 1 0.00 0.00 0.62 -0.00 0.13 -0.00 -0.00 0.00 0.42 10 1 0.00 0.23 0.25 -0.00 0.44 0.20 -0.00 -0.27 0.02 11 1 -0.00 -0.19 0.23 0.00 0.41 -0.16 -0.00 -0.27 -0.00 12 7 -0.00 -0.00 0.05 -0.00 -0.04 -0.00 0.00 0.00 -0.06 13 1 0.04 -0.20 -0.04 0.02 -0.08 -0.01 -0.05 0.24 0.06 14 1 -0.04 0.20 -0.04 0.02 -0.08 0.01 0.05 -0.24 0.06 28 29 30 A' A' A' Frequencies -- 1642.7939 1660.2853 3150.0357 Red. masses -- 3.1380 1.3336 1.0863 Frc consts -- 4.9897 2.1658 6.3510 IR Inten -- 36.2129 125.2612 17.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.00 -0.02 0.07 0.00 0.00 0.00 -0.00 2 6 0.00 0.20 -0.05 0.00 -0.06 0.01 -0.00 0.02 0.04 3 6 0.00 -0.19 -0.05 0.00 0.05 0.02 -0.00 0.01 -0.03 4 6 -0.00 0.09 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 5 6 0.00 -0.19 0.05 0.00 0.05 -0.02 -0.00 0.01 0.03 6 6 0.00 0.20 0.05 0.00 -0.06 -0.01 -0.00 0.02 -0.04 7 1 -0.00 -0.22 -0.19 -0.00 0.05 0.05 0.00 -0.29 0.51 8 1 -0.00 0.17 -0.16 -0.00 -0.05 0.04 0.00 -0.18 -0.32 9 1 0.00 0.10 -0.00 0.00 -0.03 0.00 -0.00 0.18 -0.00 10 1 -0.00 0.17 0.16 -0.00 -0.05 -0.04 0.00 -0.18 0.32 11 1 -0.00 -0.22 0.19 -0.00 0.05 -0.05 0.00 -0.29 -0.51 12 7 -0.01 -0.04 0.00 -0.02 -0.10 -0.00 -0.00 -0.00 0.00 13 1 0.12 0.41 0.28 0.22 0.52 0.40 -0.00 -0.00 -0.00 14 1 0.12 0.41 -0.28 0.22 0.52 -0.40 -0.00 -0.00 0.00 31 32 33 A" A' A" Frequencies -- 3151.0277 3166.6230 3171.9418 Red. masses -- 1.0877 1.0896 1.0932 Frc consts -- 6.3629 6.4372 6.4806 IR Inten -- 4.2213 3.0761 31.7159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.03 -0.05 0.00 -0.02 -0.03 0.00 -0.01 -0.02 3 6 0.00 -0.01 0.02 -0.00 0.02 -0.03 -0.00 0.03 -0.05 4 6 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 5 6 -0.00 0.01 0.02 -0.00 0.02 0.03 0.00 -0.03 -0.05 6 6 -0.00 0.03 -0.05 0.00 -0.02 0.03 -0.00 0.01 -0.02 7 1 0.00 -0.32 0.56 -0.00 0.18 -0.32 0.00 -0.14 0.24 8 1 0.00 -0.13 -0.24 0.00 -0.23 -0.40 -0.00 0.32 0.56 9 1 -0.00 -0.00 0.00 -0.00 0.54 -0.00 0.00 -0.00 -0.01 10 1 -0.00 0.13 -0.24 0.00 -0.23 0.40 0.00 -0.32 0.56 11 1 -0.00 0.32 0.56 -0.00 0.18 0.32 -0.00 0.14 0.24 12 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 35 36 A' A' A" Frequencies -- 3189.0274 3555.0942 3648.8479 Red. masses -- 1.0965 1.0475 1.0983 Frc consts -- 6.5704 7.8002 8.6152 IR Inten -- 12.0084 15.3534 15.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.00 0.19 0.34 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.82 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.19 -0.34 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.06 -0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 7 -0.00 -0.00 -0.00 0.03 0.05 0.00 0.00 0.00 -0.08 13 1 0.00 -0.00 -0.00 -0.23 -0.30 0.60 -0.25 -0.31 0.58 14 1 0.00 -0.00 0.00 -0.23 -0.30 -0.60 0.25 0.31 0.58 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.279828 694.230168 1011.895766 X -0.001334 0.000000 0.999999 Y 0.999999 0.000000 0.001334 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27128 0.12476 0.08560 Rotational constants (GHZ): 5.65254 2.59963 1.78352 Zero-point vibrational energy 306095.2 (Joules/Mol) 73.15851 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 315.43 407.40 551.62 600.81 724.42 (Kelvin) 773.71 875.34 917.47 1006.85 1092.27 1184.03 1195.97 1267.84 1379.93 1404.98 1459.81 1506.20 1534.05 1635.41 1698.35 1728.53 1860.62 1930.55 1977.06 2164.32 2206.70 2338.75 2363.61 2388.78 4532.20 4533.63 4556.06 4563.72 4588.30 5114.99 5249.88 Zero-point correction= 0.116585 (Hartree/Particle) Thermal correction to Energy= 0.122408 Thermal correction to Enthalpy= 0.123352 Thermal correction to Gibbs Free Energy= 0.087415 Sum of electronic and zero-point Energies= -287.578303 Sum of electronic and thermal Energies= -287.572480 Sum of electronic and thermal Enthalpies= -287.571536 Sum of electronic and thermal Free Energies= -287.607474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.812 23.255 75.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.908 Vibrational 75.035 17.293 9.225 Vibration 1 0.647 1.812 1.965 Vibration 2 0.682 1.705 1.515 Vibration 3 0.753 1.506 1.026 Vibration 4 0.781 1.432 0.900 Vibration 5 0.859 1.242 0.649 Vibration 6 0.893 1.167 0.570 Vibration 7 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.619340D-40 -40.208071 -92.582505 Total V=0 0.261510D+14 13.417488 30.894909 Vib (Bot) 0.103537D-52 -52.984905 -122.002253 Vib (Bot) 1 0.902526D+00 -0.044540 -0.102558 Vib (Bot) 2 0.677861D+00 -0.168860 -0.388814 Vib (Bot) 3 0.470470D+00 -0.327468 -0.754023 Vib (Bot) 4 0.421262D+00 -0.375448 -0.864501 Vib (Bot) 5 0.325408D+00 -0.487572 -1.122676 Vib (Bot) 6 0.295245D+00 -0.529817 -1.219949 Vib (Bot) 7 0.243313D+00 -0.613834 -1.413405 Vib (V=0) 0.437174D+01 0.640654 1.475161 Vib (V=0) 1 0.153177D+01 0.185194 0.426425 Vib (V=0) 2 0.134232D+01 0.127855 0.294396 Vib (V=0) 3 0.118654D+01 0.074284 0.171044 Vib (V=0) 4 0.115381D+01 0.062133 0.143066 Vib (V=0) 5 0.109657D+01 0.040035 0.092183 Vib (V=0) 6 0.108066D+01 0.033690 0.077575 Vib (V=0) 7 0.105606D+01 0.023688 0.054544 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352845D+08 7.547583 17.378953 Rotational 0.169532D+06 5.229251 12.040795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023994 0.000016585 -0.000014210 2 6 0.000022010 -0.000013621 -0.000007780 3 6 -0.000012555 -0.000007492 0.000024798 4 6 -0.000008514 0.000022104 -0.000005003 5 6 0.000015784 -0.000007375 -0.000022917 6 6 0.000003729 -0.000013696 0.000023000 7 1 0.000001065 0.000012636 0.000000252 8 1 -0.000013555 0.000002694 0.000010206 9 1 -0.000005645 -0.000012066 -0.000003382 10 1 0.000002470 0.000002761 -0.000016776 11 1 0.000000703 0.000012634 0.000000861 12 7 0.000010284 -0.000013847 0.000006074 13 1 0.000002430 -0.000000666 0.000005268 14 1 0.000005790 -0.000000652 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024798 RMS 0.000012209 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021102 RMS 0.000006312 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 --- 0.00429 0.01526 0.01662 0.01698 0.01740 Eigenvalues --- 0.02125 0.02164 0.02432 0.02647 0.02811 Eigenvalues --- 0.02968 0.10844 0.11401 0.11680 0.12298 Eigenvalues --- 0.12640 0.13301 0.14687 0.18357 0.19503 Eigenvalues --- 0.19769 0.21223 0.30030 0.34953 0.34976 Eigenvalues --- 0.35422 0.35437 0.35789 0.36731 0.40720 Eigenvalues --- 0.43721 0.45571 0.46160 0.46438 0.46505 Eigenvalues --- 0.50690 Angle between quadratic step and forces= 58.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021032 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.73D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64519 -0.00001 0.00000 -0.00001 -0.00001 2.64518 R2 2.64519 -0.00001 0.00000 -0.00001 -0.00001 2.64518 R3 2.64430 -0.00002 0.00000 -0.00004 -0.00004 2.64425 R4 2.62405 -0.00001 0.00000 -0.00003 -0.00003 2.62402 R5 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05037 R6 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R7 2.04845 -0.00002 0.00000 -0.00005 -0.00005 2.04840 R8 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R9 2.04600 -0.00001 0.00000 -0.00001 -0.00001 2.04598 R10 2.62405 -0.00001 0.00000 -0.00003 -0.00003 2.62402 R11 2.04845 -0.00002 0.00000 -0.00005 -0.00005 2.04840 R12 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05037 R13 1.90822 -0.00000 0.00000 -0.00000 -0.00000 1.90822 R14 1.90822 -0.00000 0.00000 -0.00000 -0.00000 1.90822 A1 2.07004 -0.00001 0.00000 -0.00004 -0.00004 2.07000 A2 2.10598 0.00000 0.00000 0.00002 0.00002 2.10599 A3 2.10598 0.00000 0.00000 0.00002 0.00002 2.10599 A4 2.10295 0.00001 0.00000 0.00004 0.00004 2.10299 A5 2.08578 -0.00000 0.00000 -0.00001 -0.00001 2.08577 A6 2.09445 -0.00000 0.00000 -0.00003 -0.00003 2.09442 A7 2.10758 -0.00001 0.00000 -0.00004 -0.00004 2.10754 A8 2.08119 0.00001 0.00000 0.00004 0.00004 2.08123 A9 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A10 2.07527 0.00001 0.00000 0.00004 0.00004 2.07531 A11 2.10396 -0.00000 0.00000 -0.00002 -0.00002 2.10394 A12 2.10396 -0.00000 0.00000 -0.00002 -0.00002 2.10394 A13 2.10758 -0.00001 0.00000 -0.00004 -0.00004 2.10754 A14 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A15 2.08119 0.00001 0.00000 0.00004 0.00004 2.08123 A16 2.10295 0.00001 0.00000 0.00004 0.00004 2.10299 A17 2.08578 -0.00000 0.00000 -0.00001 -0.00001 2.08577 A18 2.09445 -0.00000 0.00000 -0.00003 -0.00003 2.09442 A19 2.00729 -0.00000 0.00000 -0.00004 -0.00004 2.00725 A20 2.00729 -0.00000 0.00000 -0.00004 -0.00004 2.00725 A21 1.94634 0.00000 0.00000 -0.00002 -0.00002 1.94631 D1 0.00213 -0.00000 0.00000 -0.00017 -0.00017 0.00196 D2 -3.13474 -0.00001 0.00000 -0.00040 -0.00040 -3.13514 D3 3.09162 -0.00000 0.00000 -0.00030 -0.00030 3.09133 D4 -0.04525 -0.00001 0.00000 -0.00052 -0.00052 -0.04577 D5 -0.00213 0.00000 0.00000 0.00017 0.00017 -0.00196 D6 3.13474 0.00001 0.00000 0.00040 0.00040 3.13514 D7 -3.09162 0.00000 0.00000 0.00030 0.00030 -3.09133 D8 0.04525 0.00001 0.00000 0.00052 0.00052 0.04577 D9 2.74601 0.00000 0.00000 0.00001 0.00001 2.74602 D10 0.44876 0.00000 0.00000 0.00012 0.00012 0.44888 D11 -0.44876 -0.00000 0.00000 -0.00012 -0.00012 -0.44888 D12 -2.74601 -0.00000 0.00000 -0.00001 -0.00001 -2.74602 D13 -0.00103 0.00000 0.00000 0.00006 0.00006 -0.00097 D14 3.13978 -0.00000 0.00000 -0.00002 -0.00002 3.13976 D15 3.13582 0.00000 0.00000 0.00028 0.00028 3.13611 D16 -0.00656 0.00000 0.00000 0.00021 0.00021 -0.00635 D17 -0.00013 -0.00000 0.00000 0.00006 0.00006 -0.00007 D18 3.14068 0.00000 0.00000 0.00031 0.00031 3.14099 D19 -3.14092 0.00000 0.00000 0.00014 0.00014 -3.14079 D20 -0.00012 0.00001 0.00000 0.00039 0.00039 0.00027 D21 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D22 3.14092 -0.00000 0.00000 -0.00014 -0.00014 3.14079 D23 -3.14068 -0.00000 0.00000 -0.00031 -0.00031 -3.14099 D24 0.00012 -0.00001 0.00000 -0.00039 -0.00039 -0.00027 D25 0.00103 -0.00000 0.00000 -0.00006 -0.00006 0.00097 D26 -3.13582 -0.00000 0.00000 -0.00028 -0.00028 -3.13611 D27 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 D28 0.00656 -0.00000 0.00000 -0.00021 -0.00021 0.00635 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.843844D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3998 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3993 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0 ! ! R5 R(2,11) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3918 -DE/DX = 0.0 ! ! R7 R(3,10) 1.084 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3886 -DE/DX = 0.0 ! ! R11 R(5,8) 1.084 -DE/DX = 0.0 ! ! R12 R(6,7) 1.085 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0098 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6045 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.6636 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.6636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4901 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.5064 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7554 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.2433 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0013 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9043 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5478 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5478 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7554 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0013 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2433 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4901 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5064 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0029 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.0094 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.0094 -DE/DX = 0.0 ! ! A21 A(13,12,14) 111.5168 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1223 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.6073 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 177.137 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -2.5926 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1223 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.6073 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -177.137 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 2.5926 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 157.3349 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 25.7121 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -25.7121 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -157.3349 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0588 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.896 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 179.6695 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -0.3757 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0072 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.9476 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -179.9617 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -0.0069 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0072 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.9617 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9476 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0069 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0588 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6695 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.896 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.3757 -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 0.621107D+00 0.157870D+01 0.526596D+01 x -0.412637D+00 -0.104882D+01 -0.349849D+01 y 0.394865D+00 0.100365D+01 0.334781D+01 z -0.244101D+00 -0.620443D+00 -0.206958D+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 0.792926D+02 0.117500D+02 0.130736D+02 aniso 0.475276D+02 0.704286D+01 0.783624D+01 xx 0.984152D+02 0.145836D+02 0.162265D+02 yx -0.657403D+00 -0.974170D-01 -0.108391D+00 yy 0.491781D+02 0.728744D+01 0.810837D+01 zx 0.745679D+01 0.110498D+01 0.122946D+01 zy -0.480428D+00 -0.711920D-01 -0.792118D-01 zz 0.902845D+02 0.133788D+02 0.148859D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00388010 -0.00915330 0.09293404 6 -1.76232026 -1.67049920 -0.96418911 6 -1.11484620 -3.17355946 -3.01534143 6 1.29597371 -3.05724740 -4.06016107 6 3.05594195 -1.40555345 -3.01534143 6 2.42597008 0.10492603 -0.96418911 1 3.81299181 1.39183822 -0.17424833 1 4.94377800 -1.28865618 -3.80181988 1 1.79448691 -4.23325751 -5.65847154 1 -2.51157488 -4.44899621 -3.80181988 1 -3.65165352 -1.77244090 -0.17424833 7 -0.67383737 1.58960597 2.08716886 1 0.78033121 2.20102971 3.16088450 1 -2.12441159 0.96970303 3.16088450 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.621107D+00 0.157870D+01 0.526596D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.621107D+00 0.157870D+01 0.526596D+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 0.792926D+02 0.117500D+02 0.130736D+02 aniso 0.475276D+02 0.704286D+01 0.783624D+01 xx 0.834527D+02 0.123664D+02 0.137595D+02 yx 0.567198D+01 0.840501D+00 0.935183D+00 yy 0.724767D+02 0.107399D+02 0.119498D+02 zx -0.102175D+02 -0.151408D+01 -0.168464D+01 zy 0.241035D+02 0.357177D+01 0.397413D+01 zz 0.819484D+02 0.121435D+02 0.135115D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H7N1\BESSELMAN\03-Apr -2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H7N aniline Cs\\0,1\C,-0.0298008768,0.0353259221,-0.01 76123972\C,-0.0300938041,0.0203735341,1.3820832917\C,1.1662451568,-0.0 011830512,2.0866992165\C,2.3864357191,-0.0095652867,1.4173068066\C,2.3 903497672,0.0038736697,0.025608009\C,1.1991476064,0.0254514749,-0.6876 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OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 13 minutes 49.1 seconds. Elapsed time: 0 days 0 hours 13 minutes 52.5 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 08:38:42 2023.