Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610418/Gau-6957.inp" -scrdir="/scratch/webmo-5066/610418/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6958. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C7H10 ----- 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 5 B5 4 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51673 B2 1.3393 B3 1.51673 B4 1.53044 B5 1.53531 B6 1.53044 B7 1.11581 B8 1.11552 B9 1.11663 B10 1.11597 B11 1.11552 B12 1.11581 B13 1.11653 B14 1.10146 B15 1.10146 B16 1.11653 A1 94.44272 A2 94.44272 A3 116.51068 A4 103.79018 A5 116.51068 A6 110.40078 A7 112.18229 A8 109.39579 A9 112.73191 A10 112.18229 A11 110.40078 A12 114.48104 A13 133.80777 A14 133.80777 A15 114.48104 D1 0. D2 -105.71575 D3 116.87374 D4 105.71575 D5 0.80553 D6 121.71915 D7 77.70278 D8 -161.51774 D9 -121.71915 D10 -0.80553 D11 113.89688 D12 179.4205 D13 -179.4205 D14 -113.89688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5167 estimate D2E/DX2 ! ! R2 R(1,4) 1.5743 estimate D2E/DX2 ! ! R3 R(1,7) 1.5304 estimate D2E/DX2 ! ! R4 R(1,17) 1.1165 estimate D2E/DX2 ! ! R5 R(2,3) 1.3393 estimate D2E/DX2 ! ! R6 R(2,16) 1.1015 estimate D2E/DX2 ! ! R7 R(3,4) 1.5167 estimate D2E/DX2 ! ! R8 R(3,15) 1.1015 estimate D2E/DX2 ! ! R9 R(4,5) 1.5304 estimate D2E/DX2 ! ! R10 R(4,14) 1.1165 estimate D2E/DX2 ! ! R11 R(5,6) 1.5353 estimate D2E/DX2 ! ! R12 R(5,12) 1.1155 estimate D2E/DX2 ! ! R13 R(5,13) 1.1158 estimate D2E/DX2 ! ! R14 R(6,7) 1.5353 estimate D2E/DX2 ! ! R15 R(6,10) 1.1166 estimate D2E/DX2 ! ! R16 R(6,11) 1.116 estimate D2E/DX2 ! ! R17 R(7,8) 1.1158 estimate D2E/DX2 ! ! R18 R(7,9) 1.1155 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.5573 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.5107 estimate D2E/DX2 ! ! A3 A(2,1,17) 114.481 estimate D2E/DX2 ! ! A4 A(4,1,7) 106.0355 estimate D2E/DX2 ! ! A5 A(4,1,17) 113.5573 estimate D2E/DX2 ! ! A6 A(7,1,17) 116.2586 estimate D2E/DX2 ! ! A7 A(1,2,3) 94.4427 estimate D2E/DX2 ! ! A8 A(1,2,16) 131.7467 estimate D2E/DX2 ! ! A9 A(3,2,16) 133.8078 estimate D2E/DX2 ! ! A10 A(2,3,4) 94.4427 estimate D2E/DX2 ! ! A11 A(2,3,15) 133.8078 estimate D2E/DX2 ! ! A12 A(4,3,15) 131.7467 estimate D2E/DX2 ! ! A13 A(1,4,3) 85.5573 estimate D2E/DX2 ! ! A14 A(1,4,5) 106.0355 estimate D2E/DX2 ! ! A15 A(1,4,14) 113.5573 estimate D2E/DX2 ! ! A16 A(3,4,5) 116.5107 estimate D2E/DX2 ! ! A17 A(3,4,14) 114.481 estimate D2E/DX2 ! ! A18 A(5,4,14) 116.2586 estimate D2E/DX2 ! ! A19 A(4,5,6) 103.7902 estimate D2E/DX2 ! ! A20 A(4,5,12) 112.1823 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.4008 estimate D2E/DX2 ! ! A22 A(6,5,12) 112.2495 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.8613 estimate D2E/DX2 ! ! A24 A(12,5,13) 108.3169 estimate D2E/DX2 ! ! A25 A(5,6,7) 104.0064 estimate D2E/DX2 ! ! A26 A(5,6,10) 109.3958 estimate D2E/DX2 ! ! A27 A(5,6,11) 112.7319 estimate D2E/DX2 ! ! A28 A(7,6,10) 109.3958 estimate D2E/DX2 ! ! A29 A(7,6,11) 112.7319 estimate D2E/DX2 ! ! A30 A(10,6,11) 108.4738 estimate D2E/DX2 ! ! A31 A(1,7,6) 103.7902 estimate D2E/DX2 ! ! A32 A(1,7,8) 110.4008 estimate D2E/DX2 ! ! A33 A(1,7,9) 112.1823 estimate D2E/DX2 ! ! A34 A(6,7,8) 109.8613 estimate D2E/DX2 ! ! A35 A(6,7,9) 112.2495 estimate D2E/DX2 ! ! A36 A(8,7,9) 108.3169 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 179.4395 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 105.7157 estimate D2E/DX2 ! ! D4 D(7,1,2,16) -74.8448 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -113.8969 estimate D2E/DX2 ! ! D6 D(17,1,2,16) 65.5426 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,5) 116.3277 estimate D2E/DX2 ! ! D9 D(2,1,4,14) -114.8064 estimate D2E/DX2 ! ! D10 D(7,1,4,3) -116.3277 estimate D2E/DX2 ! ! D11 D(7,1,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(7,1,4,14) 128.8659 estimate D2E/DX2 ! ! D13 D(17,1,4,3) 114.8064 estimate D2E/DX2 ! ! D14 D(17,1,4,5) -128.8659 estimate D2E/DX2 ! ! D15 D(17,1,4,14) 0.0 estimate D2E/DX2 ! ! D16 D(2,1,7,6) -116.8737 estimate D2E/DX2 ! ! D17 D(2,1,7,8) 0.8055 estimate D2E/DX2 ! ! D18 D(2,1,7,9) 121.7191 estimate D2E/DX2 ! ! D19 D(4,1,7,6) -23.8186 estimate D2E/DX2 ! ! D20 D(4,1,7,8) 93.8607 estimate D2E/DX2 ! ! D21 D(4,1,7,9) -145.2257 estimate D2E/DX2 ! ! D22 D(17,1,7,6) 103.4454 estimate D2E/DX2 ! ! D23 D(17,1,7,8) -138.8754 estimate D2E/DX2 ! ! D24 D(17,1,7,9) -17.9617 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,15) 179.4205 estimate D2E/DX2 ! ! D27 D(16,2,3,4) -179.4205 estimate D2E/DX2 ! ! D28 D(16,2,3,15) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D30 D(2,3,4,5) -105.7157 estimate D2E/DX2 ! ! D31 D(2,3,4,14) 113.8969 estimate D2E/DX2 ! ! D32 D(15,3,4,1) -179.4395 estimate D2E/DX2 ! ! D33 D(15,3,4,5) 74.8448 estimate D2E/DX2 ! ! D34 D(15,3,4,14) -65.5426 estimate D2E/DX2 ! ! D35 D(1,4,5,6) 23.8186 estimate D2E/DX2 ! ! D36 D(1,4,5,12) 145.2257 estimate D2E/DX2 ! ! D37 D(1,4,5,13) -93.8607 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 116.8737 estimate D2E/DX2 ! ! D39 D(3,4,5,12) -121.7191 estimate D2E/DX2 ! ! D40 D(3,4,5,13) -0.8055 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -103.4454 estimate D2E/DX2 ! ! D42 D(14,4,5,12) 17.9617 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 138.8754 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -39.0849 estimate D2E/DX2 ! ! D45 D(4,5,6,10) 77.7028 estimate D2E/DX2 ! ! D46 D(4,5,6,11) -161.5177 estimate D2E/DX2 ! ! D47 D(12,5,6,7) -160.447 estimate D2E/DX2 ! ! D48 D(12,5,6,10) -43.6593 estimate D2E/DX2 ! ! D49 D(12,5,6,11) 77.1201 estimate D2E/DX2 ! ! D50 D(13,5,6,7) 78.9684 estimate D2E/DX2 ! ! D51 D(13,5,6,10) -164.2439 estimate D2E/DX2 ! ! D52 D(13,5,6,11) -43.4645 estimate D2E/DX2 ! ! D53 D(5,6,7,1) 39.0849 estimate D2E/DX2 ! ! D54 D(5,6,7,8) -78.9684 estimate D2E/DX2 ! ! D55 D(5,6,7,9) 160.447 estimate D2E/DX2 ! ! D56 D(10,6,7,1) -77.7028 estimate D2E/DX2 ! ! D57 D(10,6,7,8) 164.2439 estimate D2E/DX2 ! ! D58 D(10,6,7,9) 43.6593 estimate D2E/DX2 ! ! D59 D(11,6,7,1) 161.5177 estimate D2E/DX2 ! ! D60 D(11,6,7,8) 43.4645 estimate D2E/DX2 ! ! D61 D(11,6,7,9) -77.1201 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= 102 maximum allowed number of steps= 102. 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 1.516730 3 6 0 1.335274 0.000000 1.620476 4 6 0 1.569548 0.000000 0.121947 5 6 0 2.041565 -1.318316 -0.495690 6 6 0 0.902140 -1.704217 -1.449613 7 6 0 -0.370953 -1.318316 -0.683132 8 1 0 -0.605815 -2.098704 0.079018 9 1 0 -1.253198 -1.209760 -1.357105 10 1 0 0.974471 -1.091869 -2.380558 11 1 0 0.924197 -2.783247 -1.733503 12 1 0 3.017324 -1.209760 -1.025303 13 1 0 2.155888 -2.098704 0.293591 14 1 0 2.047708 0.929044 -0.271600 15 1 0 2.033889 0.008039 2.471998 16 1 0 -0.821756 0.008039 2.250126 17 1 0 -0.411635 0.929044 -0.462681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516730 0.000000 3 C 2.099738 1.339298 0.000000 4 C 1.574278 2.099738 1.516730 0.000000 5 C 2.480253 3.155278 2.591324 1.530436 0.000000 6 C 2.412383 3.537995 3.537995 2.412383 1.535311 7 C 1.530436 2.591324 3.155278 2.480253 2.419789 8 H 2.185821 2.615069 3.247842 3.023012 2.819205 9 H 2.208112 3.360499 4.126705 3.408667 3.407240 10 H 2.794428 4.163007 4.163007 2.794428 2.177774 11 H 3.406705 4.377742 4.377742 3.406705 2.219620 12 H 3.408667 4.126705 3.360499 2.208112 1.115518 13 H 3.023012 3.247842 2.615069 2.185821 1.115812 14 H 2.264950 2.873040 2.225002 1.116530 2.258513 15 H 3.201178 2.247066 1.101461 2.395499 3.250607 16 H 2.395499 1.101461 2.247066 3.201178 4.182981 17 H 1.116530 2.225002 2.873040 2.264950 3.327147 6 7 8 9 10 6 C 0.000000 7 C 1.535311 0.000000 8 H 2.183177 1.115812 0.000000 9 H 2.213262 1.115518 1.808805 0.000000 10 H 1.116629 2.177774 3.092011 2.454356 0.000000 11 H 1.115968 2.219620 2.468759 2.712672 1.811620 12 H 2.213262 3.407240 3.890615 4.283393 2.454356 13 H 2.183177 2.819205 2.770026 3.890615 3.092011 14 H 3.103885 3.327147 4.041209 4.080292 3.111853 15 H 4.426253 4.182981 4.139174 5.191340 5.087186 16 H 4.426253 3.250607 3.032937 3.831618 5.087186 17 H 3.103885 2.258513 3.081947 2.466314 3.111853 11 12 13 14 15 11 H 0.000000 12 H 2.712672 0.000000 13 H 2.468759 1.808805 0.000000 14 H 4.144941 2.466314 3.081947 0.000000 15 H 5.168069 3.831618 3.032937 2.894092 0.000000 16 H 5.168069 5.191340 4.139174 3.929526 2.864252 17 H 4.144941 4.080292 4.041209 2.466755 3.929526 16 17 16 H 0.000000 17 H 2.894092 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.554039 -0.371824 0.787139 2 6 0 -0.232552 -1.663312 0.669649 3 6 0 -0.232552 -1.663312 -0.669649 4 6 0 0.554039 -0.371824 -0.787139 5 6 0 -0.232552 0.871071 -1.209894 6 6 0 -0.113333 1.808686 0.000000 7 6 0 -0.232552 0.871071 1.209894 8 1 0 -1.303772 0.612502 1.385013 9 1 0 0.174142 1.330120 2.141696 10 1 0 0.895362 2.287639 -0.000000 11 1 0 -0.886773 2.613157 0.000000 12 1 0 0.174142 1.330120 -2.141696 13 1 0 -1.303772 0.612502 -1.385013 14 1 0 1.570864 -0.488349 -1.233378 15 1 0 -0.639143 -2.346342 -1.432126 16 1 0 -0.639143 -2.346342 1.432126 17 1 0 1.570864 -0.488349 1.233378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9539858 2.8692211 2.1389209 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 299.2205248527 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.28D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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") (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.699373694 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18298 -10.18282 -10.17965 -10.17957 -10.17873 Alpha occ. eigenvalues -- -10.17739 -10.17737 -0.86978 -0.77417 -0.70477 Alpha occ. eigenvalues -- -0.63826 -0.58645 -0.56229 -0.49775 -0.49059 Alpha occ. eigenvalues -- -0.46506 -0.43442 -0.40121 -0.39240 -0.33906 Alpha occ. eigenvalues -- -0.33802 -0.32883 -0.31798 -0.29499 -0.29235 Alpha occ. eigenvalues -- -0.23714 Alpha virt. eigenvalues -- 0.02502 0.08962 0.09872 0.14158 0.14411 Alpha virt. eigenvalues -- 0.15248 0.15834 0.17043 0.17046 0.17812 Alpha virt. eigenvalues -- 0.19191 0.20484 0.20891 0.23997 0.26051 Alpha virt. eigenvalues -- 0.28318 0.30987 0.33889 0.45517 0.51061 Alpha virt. eigenvalues -- 0.52958 0.54106 0.55136 0.56290 0.59319 Alpha virt. eigenvalues -- 0.62443 0.62540 0.64044 0.64989 0.66201 Alpha virt. eigenvalues -- 0.66782 0.67918 0.73471 0.74368 0.75838 Alpha virt. eigenvalues -- 0.81351 0.81921 0.83687 0.85041 0.85925 Alpha virt. eigenvalues -- 0.87989 0.88240 0.88367 0.90093 0.93273 Alpha virt. eigenvalues -- 0.93363 0.93513 0.95945 1.04291 1.08471 Alpha virt. eigenvalues -- 1.10975 1.18529 1.25078 1.30405 1.44934 Alpha virt. eigenvalues -- 1.49847 1.54467 1.58143 1.63978 1.67201 Alpha virt. eigenvalues -- 1.70678 1.73216 1.80398 1.83417 1.84325 Alpha virt. eigenvalues -- 1.89737 1.96230 1.99034 2.02116 2.03527 Alpha virt. eigenvalues -- 2.05044 2.06685 2.09571 2.10133 2.18268 Alpha virt. eigenvalues -- 2.24667 2.28927 2.32191 2.33386 2.36835 Alpha virt. eigenvalues -- 2.40955 2.43318 2.47500 2.50671 2.56790 Alpha virt. eigenvalues -- 2.62439 2.64753 2.67706 2.67861 2.83909 Alpha virt. eigenvalues -- 2.88853 2.94119 4.12076 4.21981 4.26845 Alpha virt. eigenvalues -- 4.38835 4.47359 4.58281 4.79386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103950 0.354485 -0.113718 0.336416 -0.060559 -0.067002 2 C 0.354485 4.926880 0.702603 -0.113718 -0.009503 0.002818 3 C -0.113718 0.702603 4.926880 0.354485 -0.023574 0.002818 4 C 0.336416 -0.113718 0.354485 5.103950 0.349057 -0.067002 5 C -0.060559 -0.009503 -0.023574 0.349057 5.062587 0.378994 6 C -0.067002 0.002818 0.002818 -0.067002 0.378994 5.027471 7 C 0.349057 -0.023574 -0.009503 -0.060559 -0.063143 0.378994 8 H -0.041936 -0.006183 0.002343 0.000919 -0.000179 -0.039723 9 H -0.027845 0.002570 0.000179 0.004450 0.004868 -0.029949 10 H -0.001474 0.000022 0.000022 -0.001474 -0.038471 0.373109 11 H 0.005939 -0.000402 -0.000402 0.005939 -0.031310 0.363421 12 H 0.004450 0.000179 0.002570 -0.027845 0.358170 -0.029949 13 H 0.000919 0.002343 -0.006183 -0.041936 0.376027 -0.039723 14 H -0.027620 0.001257 -0.029032 0.347731 -0.036317 0.002167 15 H 0.015761 -0.051771 0.351395 -0.047875 0.000312 -0.000121 16 H -0.047875 0.351395 -0.051771 0.015761 -0.000628 -0.000121 17 H 0.347731 -0.029032 0.001257 -0.027620 0.003437 0.002167 7 8 9 10 11 12 1 C 0.349057 -0.041936 -0.027845 -0.001474 0.005939 0.004450 2 C -0.023574 -0.006183 0.002570 0.000022 -0.000402 0.000179 3 C -0.009503 0.002343 0.000179 0.000022 -0.000402 0.002570 4 C -0.060559 0.000919 0.004450 -0.001474 0.005939 -0.027845 5 C -0.063143 -0.000179 0.004868 -0.038471 -0.031310 0.358170 6 C 0.378994 -0.039723 -0.029949 0.373109 0.363421 -0.029949 7 C 5.062587 0.376027 0.358170 -0.038471 -0.031310 0.004868 8 H 0.376027 0.597826 -0.032799 0.005202 -0.005789 -0.000015 9 H 0.358170 -0.032799 0.602302 -0.006193 0.000806 -0.000169 10 H -0.038471 0.005202 -0.006193 0.609648 -0.033373 -0.006193 11 H -0.031310 -0.005789 0.000806 -0.033373 0.603745 0.000806 12 H 0.004868 -0.000015 -0.000169 -0.006193 0.000806 0.602302 13 H -0.000179 0.002583 -0.000015 0.005202 -0.005789 -0.032799 14 H 0.003437 -0.000088 -0.000048 0.000622 -0.000197 -0.005960 15 H -0.000628 -0.000070 0.000011 -0.000002 0.000004 -0.000007 16 H 0.000312 0.001233 -0.000007 -0.000002 0.000004 0.000011 17 H -0.036317 0.004310 -0.005960 0.000622 -0.000197 -0.000048 13 14 15 16 17 1 C 0.000919 -0.027620 0.015761 -0.047875 0.347731 2 C 0.002343 0.001257 -0.051771 0.351395 -0.029032 3 C -0.006183 -0.029032 0.351395 -0.051771 0.001257 4 C -0.041936 0.347731 -0.047875 0.015761 -0.027620 5 C 0.376027 -0.036317 0.000312 -0.000628 0.003437 6 C -0.039723 0.002167 -0.000121 -0.000121 0.002167 7 C -0.000179 0.003437 -0.000628 0.000312 -0.036317 8 H 0.002583 -0.000088 -0.000070 0.001233 0.004310 9 H -0.000015 -0.000048 0.000011 -0.000007 -0.005960 10 H 0.005202 0.000622 -0.000002 -0.000002 0.000622 11 H -0.005789 -0.000197 0.000004 0.000004 -0.000197 12 H -0.032799 -0.005960 -0.000007 0.000011 -0.000048 13 H 0.597826 0.004310 0.001233 -0.000070 -0.000088 14 H 0.004310 0.614946 0.000438 -0.000593 -0.002334 15 H 0.001233 0.000438 0.617530 -0.002717 -0.000593 16 H -0.000070 -0.000593 -0.002717 0.617530 0.000438 17 H -0.000088 -0.002334 -0.000593 0.000438 0.614946 Mulliken charges: 1 1 C -0.130679 2 C -0.110368 3 C -0.110368 4 C -0.130679 5 C -0.269769 6 C -0.258368 7 C -0.269769 8 H 0.136340 9 H 0.129628 10 H 0.131204 11 H 0.128104 12 H 0.129628 13 H 0.136340 14 H 0.127280 15 H 0.117099 16 H 0.117099 17 H 0.127280 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003399 2 C 0.006731 3 C 0.006731 4 C -0.003399 5 C -0.003801 6 C 0.000940 7 C -0.003801 Electronic spatial extent (au): = 659.7104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0924 Y= 0.1584 Z= -0.0000 Tot= 0.1833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9525 YY= -43.6931 ZZ= -42.6175 XY= 0.7076 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1352 YY= -0.6054 ZZ= 0.4702 XY= 0.7076 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4212 YYY= -0.4985 ZZZ= -0.0000 XYY= -2.5304 XXY= 1.2515 XXZ= -0.0000 XZZ= 0.2963 YZZ= -2.3573 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.7890 YYYY= -503.4154 ZZZZ= -292.0692 XXXY= 1.3402 XXXZ= -0.0000 YYYX= 11.2936 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -102.5032 XXZZ= -67.3688 YYZZ= -125.0735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.3131 N-N= 2.992205248527D+02 E-N=-1.229059521484D+03 KE= 2.699207820039D+02 Symmetry A' KE= 1.564272885740D+02 Symmetry A" KE= 1.134934934299D+02 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 -0.005087168 0.012583658 0.003383170 2 6 -0.005371889 0.004845341 0.011221234 3 6 0.003574196 0.004845341 0.011916309 4 6 0.004503555 0.012583658 0.004128331 5 6 0.018033011 -0.005074883 -0.005771905 6 6 0.000971487 -0.010247864 -0.012503703 7 6 -0.016925074 -0.005074883 -0.008488006 8 1 0.000851754 0.008467942 -0.008573812 9 1 0.008307967 -0.003993646 0.007839949 10 1 -0.000620792 -0.007767253 0.007990021 11 1 -0.000003279 0.012167496 0.000042207 12 1 -0.009419219 -0.003993646 0.006462619 13 1 0.000482774 0.008467942 -0.008602480 14 1 -0.001207061 -0.012989824 0.001502759 15 1 -0.005576073 -0.000914777 -0.006579046 16 1 0.006525351 -0.000914777 -0.005638815 17 1 0.000960460 -0.012989824 0.001671166 ------------------------------------------------------------------- Cartesian Forces: Max 0.018033011 RMS 0.007835767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011957926 RMS 0.003970114 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00495 0.00507 0.01152 0.01665 0.01997 Eigenvalues --- 0.02233 0.02905 0.03693 0.03973 0.04418 Eigenvalues --- 0.05116 0.05613 0.05778 0.06059 0.06226 Eigenvalues --- 0.06871 0.06878 0.06898 0.07053 0.08232 Eigenvalues --- 0.09049 0.10018 0.10880 0.15996 0.15997 Eigenvalues --- 0.16344 0.17278 0.20040 0.26350 0.27164 Eigenvalues --- 0.27542 0.28008 0.29343 0.30656 0.31908 Eigenvalues --- 0.31918 0.31918 0.31976 0.31992 0.31992 Eigenvalues --- 0.32023 0.32023 0.33521 0.33521 0.50386 RFO step: Lambda=-7.51571315D-03 EMin= 4.94731439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02366399 RMS(Int)= 0.00036273 Iteration 2 RMS(Cart)= 0.00033297 RMS(Int)= 0.00013495 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013495 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86621 0.00556 0.00000 0.01789 0.01789 2.88410 R2 2.97495 0.00599 0.00000 0.02222 0.02238 2.99733 R3 2.89210 0.00863 0.00000 0.02933 0.02936 2.92146 R4 2.10994 -0.01186 0.00000 -0.03629 -0.03629 2.07365 R5 2.53091 -0.00032 0.00000 0.00095 0.00090 2.53181 R6 2.08146 -0.00863 0.00000 -0.02518 -0.02518 2.05628 R7 2.86621 0.00556 0.00000 0.01789 0.01789 2.88410 R8 2.08146 -0.00863 0.00000 -0.02518 -0.02518 2.05628 R9 2.89210 0.00863 0.00000 0.02933 0.02936 2.92146 R10 2.10994 -0.01186 0.00000 -0.03629 -0.03629 2.07365 R11 2.90132 0.00587 0.00000 0.01779 0.01770 2.91902 R12 2.10802 -0.01170 0.00000 -0.03569 -0.03569 2.07234 R13 2.10858 -0.01196 0.00000 -0.03652 -0.03652 2.07206 R14 2.90132 0.00587 0.00000 0.01779 0.01770 2.91902 R15 2.11012 -0.01096 0.00000 -0.03356 -0.03356 2.07656 R16 2.10887 -0.01178 0.00000 -0.03598 -0.03598 2.07289 R17 2.10858 -0.01196 0.00000 -0.03652 -0.03652 2.07206 R18 2.10802 -0.01170 0.00000 -0.03569 -0.03569 2.07234 A1 1.49326 -0.00095 0.00000 -0.00324 -0.00325 1.49000 A2 2.03349 0.00501 0.00000 0.04226 0.04232 2.07582 A3 1.99807 -0.00023 0.00000 0.00534 0.00548 2.00355 A4 1.85067 -0.00014 0.00000 0.00046 0.00032 1.85099 A5 1.98195 0.00228 0.00000 0.02071 0.02042 2.00237 A6 2.02910 -0.00463 0.00000 -0.04991 -0.04980 1.97930 A7 1.64834 0.00095 0.00000 0.00324 0.00325 1.65159 A8 2.29941 -0.00033 0.00000 -0.00067 -0.00078 2.29863 A9 2.33539 -0.00061 0.00000 -0.00236 -0.00248 2.33291 A10 1.64834 0.00095 0.00000 0.00324 0.00325 1.65159 A11 2.33539 -0.00061 0.00000 -0.00236 -0.00248 2.33291 A12 2.29941 -0.00033 0.00000 -0.00067 -0.00078 2.29863 A13 1.49326 -0.00095 0.00000 -0.00324 -0.00325 1.49000 A14 1.85067 -0.00014 0.00000 0.00046 0.00032 1.85099 A15 1.98195 0.00228 0.00000 0.02071 0.02042 2.00237 A16 2.03349 0.00501 0.00000 0.04226 0.04232 2.07582 A17 1.99807 -0.00023 0.00000 0.00534 0.00548 2.00355 A18 2.02910 -0.00463 0.00000 -0.04991 -0.04980 1.97930 A19 1.81148 0.00047 0.00000 0.00908 0.00899 1.82047 A20 1.95795 0.00142 0.00000 0.01985 0.01973 1.97768 A21 1.92686 -0.00063 0.00000 -0.00821 -0.00816 1.91870 A22 1.95912 -0.00016 0.00000 0.00246 0.00219 1.96132 A23 1.91744 0.00013 0.00000 -0.00100 -0.00101 1.91643 A24 1.89049 -0.00118 0.00000 -0.02115 -0.02108 1.86941 A25 1.81525 0.00040 0.00000 0.00725 0.00698 1.82224 A26 1.90932 0.00001 0.00000 -0.00274 -0.00266 1.90666 A27 1.96754 0.00051 0.00000 0.01151 0.01137 1.97891 A28 1.90932 0.00001 0.00000 -0.00274 -0.00266 1.90666 A29 1.96754 0.00051 0.00000 0.01151 0.01137 1.97891 A30 1.89323 -0.00137 0.00000 -0.02388 -0.02383 1.86939 A31 1.81148 0.00047 0.00000 0.00908 0.00899 1.82047 A32 1.92686 -0.00063 0.00000 -0.00821 -0.00816 1.91870 A33 1.95795 0.00142 0.00000 0.01985 0.01973 1.97768 A34 1.91744 0.00013 0.00000 -0.00100 -0.00101 1.91643 A35 1.95912 -0.00016 0.00000 0.00246 0.00219 1.96132 A36 1.89049 -0.00118 0.00000 -0.02115 -0.02108 1.86941 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.13181 0.00091 0.00000 0.02045 0.02039 -3.13099 D3 1.84509 -0.00033 0.00000 0.00143 0.00145 1.84654 D4 -1.30629 0.00058 0.00000 0.02187 0.02184 -1.28445 D5 -1.98788 -0.00205 0.00000 -0.02200 -0.02175 -2.00963 D6 1.14393 -0.00114 0.00000 -0.00156 -0.00136 1.14257 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03030 0.00494 0.00000 0.04314 0.04321 2.07351 D9 -2.00375 0.00042 0.00000 -0.00682 -0.00703 -2.01078 D10 -2.03030 -0.00494 0.00000 -0.04314 -0.04321 -2.07351 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.24913 -0.00452 0.00000 -0.04996 -0.05024 2.19889 D13 2.00375 -0.00042 0.00000 0.00682 0.00703 2.01078 D14 -2.24913 0.00452 0.00000 0.04996 0.05024 -2.19889 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -2.03983 0.00035 0.00000 0.00824 0.00815 -2.03168 D17 0.01406 0.00047 0.00000 0.00817 0.00801 0.02207 D18 2.12440 -0.00052 0.00000 -0.01108 -0.01135 2.11305 D19 -0.41571 0.00075 0.00000 0.01800 0.01800 -0.39771 D20 1.63818 0.00086 0.00000 0.01794 0.01786 1.65604 D21 -2.53467 -0.00012 0.00000 -0.00131 -0.00150 -2.53617 D22 1.80546 0.00027 0.00000 0.00931 0.00970 1.81516 D23 -2.42383 0.00038 0.00000 0.00924 0.00956 -2.41427 D24 -0.31349 -0.00060 0.00000 -0.01001 -0.00980 -0.32329 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.13148 0.00095 0.00000 0.02116 0.02106 -3.13065 D27 -3.13148 -0.00095 0.00000 -0.02116 -0.02106 3.13065 D28 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -1.84509 0.00033 0.00000 -0.00143 -0.00145 -1.84654 D31 1.98788 0.00205 0.00000 0.02200 0.02175 2.00963 D32 -3.13181 -0.00091 0.00000 -0.02045 -0.02039 3.13099 D33 1.30629 -0.00058 0.00000 -0.02187 -0.02184 1.28445 D34 -1.14393 0.00114 0.00000 0.00156 0.00136 -1.14257 D35 0.41571 -0.00075 0.00000 -0.01800 -0.01800 0.39771 D36 2.53467 0.00012 0.00000 0.00131 0.00150 2.53617 D37 -1.63818 -0.00086 0.00000 -0.01794 -0.01786 -1.65604 D38 2.03983 -0.00035 0.00000 -0.00824 -0.00815 2.03168 D39 -2.12440 0.00052 0.00000 0.01108 0.01135 -2.11305 D40 -0.01406 -0.00047 0.00000 -0.00817 -0.00801 -0.02207 D41 -1.80546 -0.00027 0.00000 -0.00931 -0.00970 -1.81516 D42 0.31349 0.00060 0.00000 0.01001 0.00980 0.32329 D43 2.42383 -0.00038 0.00000 -0.00924 -0.00956 2.41427 D44 -0.68216 0.00113 0.00000 0.02947 0.02947 -0.65269 D45 1.35617 0.00136 0.00000 0.02882 0.02881 1.38498 D46 -2.81902 -0.00004 0.00000 0.00420 0.00416 -2.81485 D47 -2.80033 -0.00079 0.00000 -0.00150 -0.00149 -2.80182 D48 -0.76200 -0.00057 0.00000 -0.00215 -0.00216 -0.76416 D49 1.34600 -0.00196 0.00000 -0.02677 -0.02681 1.31919 D50 1.37826 0.00071 0.00000 0.02435 0.02436 1.40262 D51 -2.86660 0.00094 0.00000 0.02370 0.02370 -2.84290 D52 -0.75860 -0.00046 0.00000 -0.00092 -0.00095 -0.75955 D53 0.68216 -0.00113 0.00000 -0.02947 -0.02947 0.65269 D54 -1.37826 -0.00071 0.00000 -0.02435 -0.02436 -1.40262 D55 2.80033 0.00079 0.00000 0.00150 0.00149 2.80182 D56 -1.35617 -0.00136 0.00000 -0.02882 -0.02881 -1.38498 D57 2.86660 -0.00094 0.00000 -0.02370 -0.02370 2.84290 D58 0.76200 0.00057 0.00000 0.00215 0.00216 0.76416 D59 2.81902 0.00004 0.00000 -0.00420 -0.00416 2.81485 D60 0.75860 0.00046 0.00000 0.00092 0.00095 0.75955 D61 -1.34600 0.00196 0.00000 0.02677 0.02681 -1.31919 Item Value Threshold Converged? Maximum Force 0.011958 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.076087 0.001800 NO RMS Displacement 0.023686 0.001200 NO Predicted change in Energy=-3.948068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007550 -0.002795 0.020739 2 6 0 -0.002560 0.028568 1.546606 3 6 0 1.333189 0.028568 1.650389 4 6 0 1.573804 -0.002795 0.143604 5 6 0 2.053407 -1.319145 -0.510026 6 6 0 0.903151 -1.713479 -1.462627 7 6 0 -0.380438 -1.319145 -0.699126 8 1 0 -0.626050 -2.092122 0.038754 9 1 0 -1.247418 -1.220031 -1.363300 10 1 0 0.974660 -1.117389 -2.382994 11 1 0 0.926206 -2.769261 -1.759352 12 1 0 3.012570 -1.220031 -1.032316 13 1 0 2.182099 -2.092122 0.256936 14 1 0 2.065754 0.890043 -0.262538 15 1 0 2.021265 0.036183 2.493321 16 1 0 -0.812578 0.036183 2.273143 17 1 0 -0.430865 0.890043 -0.456515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526197 0.000000 3 C 2.110526 1.339774 0.000000 4 C 1.586120 2.110526 1.526197 0.000000 5 C 2.502405 3.205162 2.646212 1.545972 0.000000 6 C 2.440531 3.593122 3.593122 2.440531 1.544679 7 C 1.545972 2.646212 3.205162 2.502405 2.441180 8 H 2.179026 2.675759 3.306555 3.035727 2.842207 9 H 2.221374 3.402386 4.159429 3.422239 3.410769 10 H 2.825772 4.208317 4.208317 2.825772 2.170808 11 H 3.419643 4.429426 4.429426 3.419643 2.221313 12 H 3.422239 4.159429 3.402386 2.221374 1.096634 13 H 3.035727 3.306555 2.675759 2.179026 1.096487 14 H 2.275082 2.879769 2.222179 1.097327 2.223042 15 H 3.198636 2.234322 1.088137 2.392260 3.295154 16 H 2.392260 1.088137 2.234322 3.198636 4.218626 17 H 1.097327 2.222179 2.879769 2.275082 3.324903 6 7 8 9 10 6 C 0.000000 7 C 1.544679 0.000000 8 H 2.176229 1.096487 0.000000 9 H 2.208689 1.096634 1.764198 0.000000 10 H 1.098869 2.170808 3.062228 2.447027 0.000000 11 H 1.096928 2.221313 2.470061 2.698446 1.766340 12 H 2.208689 3.410769 3.891952 4.272827 2.447027 13 H 2.176229 2.842207 2.816612 3.891952 3.062228 14 H 3.093572 3.324903 4.028635 4.079363 3.117146 15 H 4.467775 4.218626 4.190806 5.209212 5.119038 16 H 4.467775 3.295154 3.091434 3.871805 5.119038 17 H 3.093572 2.223042 3.029306 2.437506 3.117146 11 12 13 14 15 11 H 0.000000 12 H 2.698446 0.000000 13 H 2.470061 1.764198 0.000000 14 H 4.114551 2.437506 3.029306 0.000000 15 H 5.211036 3.871805 3.091434 2.885449 0.000000 16 H 5.211036 5.209212 4.190806 3.929829 2.842383 17 H 4.114551 4.079363 4.028635 2.504143 3.929829 16 17 16 H 0.000000 17 H 2.885449 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.539972 -0.381983 0.793060 2 6 0 -0.225182 -1.696763 0.669887 3 6 0 -0.225182 -1.696763 -0.669887 4 6 0 0.539972 -0.381983 -0.793060 5 6 0 -0.225182 0.891511 -1.220590 6 6 0 -0.113707 1.831600 0.000000 7 6 0 -0.225182 0.891511 1.220590 8 1 0 -1.278068 0.649692 1.408306 9 1 0 0.169263 1.347894 2.136413 10 1 0 0.875878 2.309338 0.000000 11 1 0 -0.860099 2.635435 0.000000 12 1 0 0.169263 1.347894 -2.136413 13 1 0 -1.278068 0.649692 -1.408306 14 1 0 1.532909 -0.468652 -1.252072 15 1 0 -0.628524 -2.372706 -1.421192 16 1 0 -0.628524 -2.372706 1.421192 17 1 0 1.532909 -0.468652 1.252072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9560167 2.8001369 2.0830936 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.7112286947 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.66D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610418/Gau-6958.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000285 Ang= 0.03 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') (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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.703287546 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0100 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 0.001516004 0.000525076 0.002215398 2 6 0.000356380 -0.000020669 -0.000831621 3 6 -0.000223651 -0.000020669 -0.000876687 4 6 -0.001840000 0.000525076 0.001954650 5 6 0.001223728 -0.000364896 -0.000780792 6 6 -0.000010858 0.001588060 0.000139745 7 6 -0.001088441 -0.000364896 -0.000960439 8 1 -0.000157855 -0.000417937 0.000082212 9 1 0.000425450 0.000473452 0.000408940 10 1 0.000020142 -0.000324079 -0.000259245 11 1 -0.000024402 0.000336330 0.000314065 12 1 -0.000483509 0.000473452 0.000338318 13 1 0.000143262 -0.000417937 0.000105607 14 1 0.000687912 -0.001114482 -0.000899804 15 1 -0.000189267 0.000119301 0.000007887 16 1 0.000185777 0.000119301 0.000037027 17 1 -0.000540673 -0.001114482 -0.000995260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215398 RMS 0.000776073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044795 RMS 0.000346209 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-03 DEPred=-3.95D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6719D-01 Trust test= 9.91D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00506 0.01156 0.01656 0.01968 Eigenvalues --- 0.02245 0.02976 0.03685 0.03947 0.04405 Eigenvalues --- 0.05081 0.05575 0.05721 0.05995 0.06059 Eigenvalues --- 0.06706 0.06990 0.06995 0.07015 0.08217 Eigenvalues --- 0.08831 0.09893 0.10996 0.15996 0.15996 Eigenvalues --- 0.16165 0.17717 0.20049 0.26400 0.27245 Eigenvalues --- 0.27605 0.28106 0.29439 0.30707 0.31711 Eigenvalues --- 0.31916 0.31918 0.31947 0.31992 0.31993 Eigenvalues --- 0.32023 0.32722 0.33521 0.33611 0.50428 RFO step: Lambda=-1.38714795D-04 EMin= 4.81754808D-03 Quartic linear search produced a step of 0.03723. Iteration 1 RMS(Cart)= 0.00602577 RMS(Int)= 0.00003025 Iteration 2 RMS(Cart)= 0.00003046 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001388 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88410 -0.00085 0.00067 -0.00314 -0.00247 2.88162 R2 2.99733 -0.00020 0.00083 -0.00278 -0.00193 2.99540 R3 2.92146 -0.00012 0.00109 -0.00102 0.00007 2.92154 R4 2.07365 -0.00027 -0.00135 -0.00014 -0.00149 2.07216 R5 2.53181 -0.00077 0.00003 -0.00073 -0.00071 2.53109 R6 2.05628 -0.00011 -0.00094 0.00015 -0.00079 2.05549 R7 2.88410 -0.00085 0.00067 -0.00314 -0.00247 2.88162 R8 2.05628 -0.00011 -0.00094 0.00015 -0.00079 2.05549 R9 2.92146 -0.00012 0.00109 -0.00102 0.00007 2.92154 R10 2.07365 -0.00027 -0.00135 -0.00014 -0.00149 2.07216 R11 2.91902 -0.00004 0.00066 -0.00048 0.00017 2.91919 R12 2.07234 -0.00054 -0.00133 -0.00104 -0.00237 2.06997 R13 2.07206 0.00039 -0.00136 0.00197 0.00062 2.07268 R14 2.91902 -0.00004 0.00066 -0.00048 0.00017 2.91919 R15 2.07656 0.00004 -0.00125 0.00081 -0.00044 2.07612 R16 2.07289 -0.00041 -0.00134 -0.00061 -0.00195 2.07094 R17 2.07206 0.00039 -0.00136 0.00197 0.00062 2.07268 R18 2.07234 -0.00054 -0.00133 -0.00104 -0.00237 2.06997 A1 1.49000 -0.00012 -0.00012 0.00027 0.00014 1.49015 A2 2.07582 0.00055 0.00158 0.00500 0.00658 2.08240 A3 2.00355 0.00033 0.00020 0.00604 0.00625 2.00980 A4 1.85099 0.00023 0.00001 0.00101 0.00101 1.85200 A5 2.00237 0.00037 0.00076 0.00358 0.00430 2.00667 A6 1.97930 -0.00104 -0.00185 -0.01223 -0.01407 1.96523 A7 1.65159 0.00012 0.00012 -0.00027 -0.00014 1.65145 A8 2.29863 0.00010 -0.00003 0.00116 0.00112 2.29975 A9 2.33291 -0.00022 -0.00009 -0.00084 -0.00095 2.33196 A10 1.65159 0.00012 0.00012 -0.00027 -0.00014 1.65145 A11 2.33291 -0.00022 -0.00009 -0.00084 -0.00095 2.33196 A12 2.29863 0.00010 -0.00003 0.00116 0.00112 2.29975 A13 1.49000 -0.00012 -0.00012 0.00027 0.00014 1.49015 A14 1.85099 0.00023 0.00001 0.00101 0.00101 1.85200 A15 2.00237 0.00037 0.00076 0.00358 0.00430 2.00667 A16 2.07582 0.00055 0.00158 0.00500 0.00658 2.08240 A17 2.00355 0.00033 0.00020 0.00604 0.00625 2.00980 A18 1.97930 -0.00104 -0.00185 -0.01223 -0.01407 1.96523 A19 1.82047 -0.00066 0.00033 -0.00489 -0.00456 1.81591 A20 1.97768 -0.00020 0.00073 -0.00571 -0.00499 1.97269 A21 1.91870 0.00045 -0.00030 0.00521 0.00491 1.92361 A22 1.96132 0.00033 0.00008 0.00092 0.00096 1.96228 A23 1.91643 0.00019 -0.00004 0.00231 0.00227 1.91871 A24 1.86941 -0.00007 -0.00078 0.00240 0.00162 1.87103 A25 1.82224 0.00062 0.00026 0.00171 0.00195 1.82419 A26 1.90666 -0.00002 -0.00010 0.00358 0.00347 1.91013 A27 1.97891 -0.00030 0.00042 -0.00388 -0.00346 1.97545 A28 1.90666 -0.00002 -0.00010 0.00358 0.00347 1.91013 A29 1.97891 -0.00030 0.00042 -0.00388 -0.00346 1.97545 A30 1.86939 0.00004 -0.00089 -0.00056 -0.00144 1.86795 A31 1.82047 -0.00066 0.00033 -0.00489 -0.00456 1.81591 A32 1.91870 0.00045 -0.00030 0.00521 0.00491 1.92361 A33 1.97768 -0.00020 0.00073 -0.00571 -0.00499 1.97269 A34 1.91643 0.00019 -0.00004 0.00231 0.00227 1.91871 A35 1.96132 0.00033 0.00008 0.00092 0.00096 1.96228 A36 1.86941 -0.00007 -0.00078 0.00240 0.00162 1.87103 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13099 -0.00000 0.00076 -0.00436 -0.00361 -3.13460 D3 1.84654 0.00024 0.00005 0.00166 0.00172 1.84826 D4 -1.28445 0.00024 0.00081 -0.00270 -0.00189 -1.28634 D5 -2.00963 -0.00040 -0.00081 -0.00486 -0.00566 -2.01528 D6 1.14257 -0.00040 -0.00005 -0.00923 -0.00927 1.13330 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.07351 0.00056 0.00161 0.00536 0.00697 2.08048 D9 -2.01078 -0.00036 -0.00026 -0.00728 -0.00756 -2.01834 D10 -2.07351 -0.00056 -0.00161 -0.00536 -0.00697 -2.08048 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.19889 -0.00092 -0.00187 -0.01264 -0.01453 2.18436 D13 2.01078 0.00036 0.00026 0.00728 0.00756 2.01834 D14 -2.19889 0.00092 0.00187 0.01264 0.01453 -2.18436 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -2.03168 -0.00023 0.00030 -0.00631 -0.00601 -2.03769 D17 0.02207 -0.00016 0.00030 -0.00378 -0.00350 0.01857 D18 2.11305 -0.00007 -0.00042 -0.00085 -0.00130 2.11175 D19 -0.39771 -0.00006 0.00067 -0.00379 -0.00312 -0.40083 D20 1.65604 0.00001 0.00066 -0.00127 -0.00061 1.65543 D21 -2.53617 0.00010 -0.00006 0.00166 0.00159 -2.53458 D22 1.81516 -0.00011 0.00036 -0.00678 -0.00638 1.80878 D23 -2.41427 -0.00005 0.00036 -0.00426 -0.00387 -2.41815 D24 -0.32329 0.00004 -0.00036 -0.00133 -0.00168 -0.32497 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.13065 -0.00001 0.00078 -0.00452 -0.00374 -3.13439 D27 3.13065 0.00001 -0.00078 0.00452 0.00374 3.13439 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.84654 -0.00024 -0.00005 -0.00166 -0.00172 -1.84826 D31 2.00963 0.00040 0.00081 0.00486 0.00566 2.01528 D32 3.13099 0.00000 -0.00076 0.00436 0.00361 3.13460 D33 1.28445 -0.00024 -0.00081 0.00270 0.00189 1.28634 D34 -1.14257 0.00040 0.00005 0.00923 0.00927 -1.13330 D35 0.39771 0.00006 -0.00067 0.00379 0.00312 0.40083 D36 2.53617 -0.00010 0.00006 -0.00166 -0.00159 2.53458 D37 -1.65604 -0.00001 -0.00066 0.00127 0.00061 -1.65543 D38 2.03168 0.00023 -0.00030 0.00631 0.00601 2.03769 D39 -2.11305 0.00007 0.00042 0.00085 0.00130 -2.11175 D40 -0.02207 0.00016 -0.00030 0.00378 0.00350 -0.01857 D41 -1.81516 0.00011 -0.00036 0.00678 0.00638 -1.80878 D42 0.32329 -0.00004 0.00036 0.00133 0.00168 0.32497 D43 2.41427 0.00005 -0.00036 0.00426 0.00387 2.41815 D44 -0.65269 -0.00036 0.00110 -0.00753 -0.00643 -0.65912 D45 1.38498 -0.00007 0.00107 -0.00084 0.00023 1.38521 D46 -2.81485 -0.00023 0.00015 -0.00157 -0.00142 -2.81627 D47 -2.80182 0.00013 -0.00006 0.00215 0.00210 -2.79973 D48 -0.76416 0.00042 -0.00008 0.00884 0.00876 -0.75540 D49 1.31919 0.00026 -0.00100 0.00811 0.00711 1.32631 D50 1.40262 -0.00011 0.00091 -0.00300 -0.00210 1.40052 D51 -2.84290 0.00018 0.00088 0.00368 0.00457 -2.83833 D52 -0.75955 0.00002 -0.00004 0.00295 0.00291 -0.75663 D53 0.65269 0.00036 -0.00110 0.00753 0.00643 0.65912 D54 -1.40262 0.00011 -0.00091 0.00300 0.00210 -1.40052 D55 2.80182 -0.00013 0.00006 -0.00215 -0.00210 2.79973 D56 -1.38498 0.00007 -0.00107 0.00084 -0.00023 -1.38521 D57 2.84290 -0.00018 -0.00088 -0.00368 -0.00457 2.83833 D58 0.76416 -0.00042 0.00008 -0.00884 -0.00876 0.75540 D59 2.81485 0.00023 -0.00015 0.00157 0.00142 2.81627 D60 0.75955 -0.00002 0.00004 -0.00295 -0.00291 0.75663 D61 -1.31919 -0.00026 0.00100 -0.00811 -0.00711 -1.32631 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.023903 0.001800 NO RMS Displacement 0.006033 0.001200 NO Predicted change in Energy=-7.485219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007338 -0.007428 0.024603 2 6 0 -0.002556 0.031439 1.548990 3 6 0 1.332817 0.031439 1.652743 4 6 0 1.572997 -0.007428 0.147389 5 6 0 2.054294 -1.322038 -0.508587 6 6 0 0.903257 -1.707567 -1.463992 7 6 0 -0.381537 -1.322038 -0.697842 8 1 0 -0.627789 -2.100259 0.034777 9 1 0 -1.247202 -1.215360 -1.360487 10 1 0 0.974635 -1.109294 -2.382672 11 1 0 0.926612 -2.761174 -1.764583 12 1 0 3.011922 -1.215360 -1.029570 13 1 0 2.184431 -2.100259 0.253275 14 1 0 2.069649 0.877394 -0.268330 15 1 0 2.019840 0.045905 2.495908 16 1 0 -0.811569 0.045905 2.275919 17 1 0 -0.433817 0.877394 -0.462840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524890 0.000000 3 C 2.109115 1.339397 0.000000 4 C 1.585098 2.109115 1.524890 0.000000 5 C 2.502562 3.208763 2.650242 1.546011 0.000000 6 C 2.436303 3.594816 3.594816 2.436303 1.544771 7 C 1.546011 2.650242 3.208763 2.502562 2.443172 8 H 2.182889 2.688474 3.317518 3.039092 2.845073 9 H 2.216943 3.401281 4.158192 3.418525 3.411303 10 H 2.823713 4.208817 4.208817 2.823713 2.173273 11 H 3.414172 4.431909 4.431909 3.414172 2.218176 12 H 3.418525 4.158192 3.401281 2.216943 1.095379 13 H 3.039092 3.317518 2.688474 2.182889 1.096812 14 H 2.276531 2.883110 2.224654 1.096538 2.212569 15 H 3.196817 2.233147 1.087721 2.391246 3.301431 16 H 2.391246 1.087721 2.233147 3.196817 4.223496 17 H 1.096538 2.224654 2.883110 2.276531 3.321189 6 7 8 9 10 6 C 0.000000 7 C 1.544771 0.000000 8 H 2.178215 1.096812 0.000000 9 H 2.208497 1.095379 1.764506 0.000000 10 H 1.098635 2.173273 3.064936 2.447994 0.000000 11 H 1.095896 2.218176 2.467928 2.697833 1.764383 12 H 2.208497 3.411303 3.894018 4.271960 2.447994 13 H 2.178215 2.845073 2.820695 3.894018 3.064936 14 H 3.077678 3.321189 4.029201 4.071109 3.101037 15 H 4.472385 4.223496 4.203941 5.209236 5.121277 16 H 4.472385 3.301431 3.108458 3.873502 5.121277 17 H 3.077678 2.212569 3.025172 2.418055 3.101037 11 12 13 14 15 11 H 0.000000 12 H 2.697833 0.000000 13 H 2.467928 1.764506 0.000000 14 H 4.096887 2.418055 3.025172 0.000000 15 H 5.217914 3.873502 3.108458 2.887017 0.000000 16 H 5.217914 5.209236 4.203941 3.932683 2.839942 17 H 4.096887 4.071109 4.029201 2.511011 3.932683 16 17 16 H 0.000000 17 H 2.887017 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.534340 -0.382790 0.792549 2 6 0 -0.225879 -1.698945 0.669699 3 6 0 -0.225879 -1.698945 -0.669699 4 6 0 0.534340 -0.382790 -0.792549 5 6 0 -0.225879 0.893197 -1.221586 6 6 0 -0.103874 1.830832 -0.000000 7 6 0 -0.225879 0.893197 1.221586 8 1 0 -1.280934 0.660333 1.410348 9 1 0 0.175046 1.343749 2.135980 10 1 0 0.887498 2.304308 0.000000 11 1 0 -0.845023 2.638102 -0.000000 12 1 0 0.175046 1.343749 -2.135980 13 1 0 -1.280934 0.660333 -1.410348 14 1 0 1.525468 -0.458503 -1.255505 15 1 0 -0.624687 -2.378048 -1.419971 16 1 0 -0.624687 -2.378048 1.419971 17 1 0 1.525468 -0.458503 1.255505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9624674 2.7991964 2.0805598 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.7505547569 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.61D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610418/Gau-6958.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000952 Ang= 0.11 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') (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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.703374643 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0100 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 0.000960280 0.000030671 0.001169977 2 6 -0.000146352 0.000087829 -0.000578916 3 6 0.000234015 0.000087829 -0.000549363 4 6 -0.001129470 0.000030671 0.001007612 5 6 -0.000074164 -0.000036617 -0.000309376 6 6 -0.000028355 0.000062568 0.000364954 7 6 0.000121060 -0.000036617 -0.000294208 8 1 0.000071612 -0.000210303 -0.000005973 9 1 -0.000175067 0.000158580 -0.000104042 10 1 0.000005794 0.000067272 -0.000074569 11 1 0.000012786 -0.000385753 -0.000164561 12 1 0.000189036 0.000158580 -0.000075752 13 1 -0.000069830 -0.000210303 -0.000016963 14 1 0.000290143 0.000084236 -0.000337720 15 1 0.000022451 0.000013561 0.000176484 16 1 -0.000049441 0.000013561 0.000170898 17 1 -0.000234497 0.000084236 -0.000378482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169977 RMS 0.000358317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416095 RMS 0.000131856 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.71D-05 DEPred=-7.49D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 8.4853D-01 1.4851D-01 Trust test= 1.16D+00 RLast= 4.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00485 0.00506 0.01154 0.01657 0.01975 Eigenvalues --- 0.02193 0.03002 0.03659 0.03947 0.04417 Eigenvalues --- 0.05006 0.05537 0.05584 0.05691 0.06024 Eigenvalues --- 0.06062 0.06959 0.07007 0.07023 0.07937 Eigenvalues --- 0.08787 0.09795 0.10982 0.15953 0.15998 Eigenvalues --- 0.16156 0.17774 0.20675 0.26396 0.27248 Eigenvalues --- 0.27753 0.28089 0.29342 0.30563 0.31912 Eigenvalues --- 0.31918 0.31945 0.31977 0.31992 0.32023 Eigenvalues --- 0.32450 0.33254 0.33521 0.34592 0.50453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.75691500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29315 -0.29315 Iteration 1 RMS(Cart)= 0.00211396 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 ClnCor: largest displacement from symmetrization is 2.68D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88162 -0.00041 -0.00072 -0.00093 -0.00166 2.87997 R2 2.99540 -0.00038 -0.00057 -0.00224 -0.00280 2.99260 R3 2.92154 0.00038 0.00002 0.00161 0.00163 2.92317 R4 2.07216 0.00033 -0.00044 0.00138 0.00094 2.07310 R5 2.53109 -0.00002 -0.00021 0.00045 0.00024 2.53133 R6 2.05549 0.00015 -0.00023 0.00059 0.00036 2.05586 R7 2.88162 -0.00041 -0.00072 -0.00093 -0.00166 2.87997 R8 2.05549 0.00015 -0.00023 0.00059 0.00036 2.05586 R9 2.92154 0.00038 0.00002 0.00161 0.00163 2.92317 R10 2.07216 0.00033 -0.00044 0.00138 0.00094 2.07310 R11 2.91919 -0.00011 0.00005 -0.00029 -0.00024 2.91895 R12 2.06997 0.00022 -0.00070 0.00115 0.00046 2.07043 R13 2.07268 0.00013 0.00018 0.00019 0.00037 2.07305 R14 2.91919 -0.00011 0.00005 -0.00029 -0.00024 2.91895 R15 2.07612 0.00010 -0.00013 0.00032 0.00019 2.07631 R16 2.07094 0.00042 -0.00057 0.00181 0.00124 2.07218 R17 2.07268 0.00013 0.00018 0.00019 0.00037 2.07305 R18 2.06997 0.00022 -0.00070 0.00115 0.00046 2.07043 A1 1.49015 0.00005 0.00004 0.00044 0.00048 1.49063 A2 2.08240 0.00015 0.00193 0.00114 0.00307 2.08547 A3 2.00980 0.00001 0.00183 -0.00011 0.00172 2.01152 A4 1.85200 -0.00002 0.00030 -0.00016 0.00013 1.85213 A5 2.00667 0.00008 0.00126 -0.00038 0.00087 2.00753 A6 1.96523 -0.00020 -0.00412 -0.00075 -0.00487 1.96036 A7 1.65145 -0.00005 -0.00004 -0.00044 -0.00048 1.65097 A8 2.29975 0.00012 0.00033 0.00073 0.00106 2.30081 A9 2.33196 -0.00007 -0.00028 -0.00029 -0.00057 2.33139 A10 1.65145 -0.00005 -0.00004 -0.00044 -0.00048 1.65097 A11 2.33196 -0.00007 -0.00028 -0.00029 -0.00057 2.33139 A12 2.29975 0.00012 0.00033 0.00073 0.00106 2.30081 A13 1.49015 0.00005 0.00004 0.00044 0.00048 1.49063 A14 1.85200 -0.00002 0.00030 -0.00016 0.00013 1.85213 A15 2.00667 0.00008 0.00126 -0.00038 0.00087 2.00753 A16 2.08240 0.00015 0.00193 0.00114 0.00307 2.08547 A17 2.00980 0.00001 0.00183 -0.00011 0.00172 2.01152 A18 1.96523 -0.00020 -0.00412 -0.00075 -0.00487 1.96036 A19 1.81591 0.00006 -0.00134 0.00147 0.00014 1.81605 A20 1.97269 -0.00010 -0.00146 -0.00044 -0.00191 1.97078 A21 1.92361 0.00008 0.00144 0.00055 0.00199 1.92560 A22 1.96228 0.00000 0.00028 0.00018 0.00045 1.96274 A23 1.91871 -0.00009 0.00067 -0.00201 -0.00134 1.91737 A24 1.87103 0.00004 0.00048 0.00019 0.00067 1.87170 A25 1.82419 -0.00006 0.00057 -0.00100 -0.00043 1.82376 A26 1.91013 -0.00004 0.00102 -0.00116 -0.00014 1.90998 A27 1.97545 0.00007 -0.00101 0.00153 0.00052 1.97597 A28 1.91013 -0.00004 0.00102 -0.00116 -0.00014 1.90998 A29 1.97545 0.00007 -0.00101 0.00153 0.00052 1.97597 A30 1.86795 -0.00002 -0.00042 0.00008 -0.00034 1.86761 A31 1.81591 0.00006 -0.00134 0.00147 0.00014 1.81605 A32 1.92361 0.00008 0.00144 0.00055 0.00199 1.92560 A33 1.97269 -0.00010 -0.00146 -0.00044 -0.00191 1.97078 A34 1.91871 -0.00009 0.00067 -0.00201 -0.00134 1.91737 A35 1.96228 0.00000 0.00028 0.00018 0.00045 1.96274 A36 1.87103 0.00004 0.00048 0.00019 0.00067 1.87170 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13460 0.00002 -0.00106 0.00053 -0.00053 -3.13513 D3 1.84826 0.00002 0.00051 0.00015 0.00066 1.84892 D4 -1.28634 0.00004 -0.00055 0.00069 0.00013 -1.28620 D5 -2.01528 -0.00011 -0.00166 0.00022 -0.00143 -2.01672 D6 1.13330 -0.00009 -0.00272 0.00076 -0.00196 1.13134 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 2.08048 0.00017 0.00204 0.00131 0.00335 2.08384 D9 -2.01834 -0.00005 -0.00222 -0.00004 -0.00226 -2.02061 D10 -2.08048 -0.00017 -0.00204 -0.00131 -0.00335 -2.08384 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.18436 -0.00022 -0.00426 -0.00135 -0.00562 2.17874 D13 2.01834 0.00005 0.00222 0.00004 0.00226 2.02061 D14 -2.18436 0.00022 0.00426 0.00135 0.00562 -2.17874 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -2.03769 -0.00009 -0.00176 0.00010 -0.00166 -2.03935 D17 0.01857 -0.00012 -0.00103 -0.00117 -0.00220 0.01637 D18 2.11175 -0.00008 -0.00038 -0.00084 -0.00123 2.11051 D19 -0.40083 0.00001 -0.00091 0.00091 -0.00000 -0.40083 D20 1.65543 -0.00002 -0.00018 -0.00037 -0.00055 1.65488 D21 -2.53458 0.00002 0.00046 -0.00004 0.00042 -2.53416 D22 1.80878 -0.00004 -0.00187 -0.00019 -0.00205 1.80673 D23 -2.41815 -0.00007 -0.00114 -0.00146 -0.00259 -2.42073 D24 -0.32497 -0.00003 -0.00049 -0.00113 -0.00162 -0.32659 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 -3.13439 0.00002 -0.00110 0.00054 -0.00055 -3.13494 D27 3.13439 -0.00002 0.00110 -0.00054 0.00055 3.13494 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.84826 -0.00002 -0.00051 -0.00015 -0.00066 -1.84892 D31 2.01528 0.00011 0.00166 -0.00022 0.00143 2.01672 D32 3.13460 -0.00002 0.00106 -0.00053 0.00053 3.13513 D33 1.28634 -0.00004 0.00055 -0.00069 -0.00013 1.28620 D34 -1.13330 0.00009 0.00272 -0.00076 0.00196 -1.13134 D35 0.40083 -0.00001 0.00091 -0.00091 0.00000 0.40083 D36 2.53458 -0.00002 -0.00046 0.00004 -0.00042 2.53416 D37 -1.65543 0.00002 0.00018 0.00037 0.00055 -1.65488 D38 2.03769 0.00009 0.00176 -0.00010 0.00166 2.03935 D39 -2.11175 0.00008 0.00038 0.00084 0.00123 -2.11051 D40 -0.01857 0.00012 0.00103 0.00117 0.00220 -0.01637 D41 -1.80878 0.00004 0.00187 0.00019 0.00205 -1.80673 D42 0.32497 0.00003 0.00049 0.00113 0.00162 0.32659 D43 2.41815 0.00007 0.00114 0.00146 0.00259 2.42073 D44 -0.65912 0.00004 -0.00189 0.00213 0.00024 -0.65888 D45 1.38521 -0.00006 0.00007 -0.00029 -0.00022 1.38499 D46 -2.81627 -0.00006 -0.00042 0.00000 -0.00041 -2.81669 D47 -2.79973 0.00012 0.00061 0.00161 0.00222 -2.79751 D48 -0.75540 0.00003 0.00257 -0.00081 0.00176 -0.75364 D49 1.32631 0.00002 0.00208 -0.00052 0.00157 1.32787 D50 1.40052 0.00012 -0.00062 0.00261 0.00199 1.40251 D51 -2.83833 0.00003 0.00134 0.00019 0.00153 -2.83680 D52 -0.75663 0.00003 0.00085 0.00048 0.00134 -0.75529 D53 0.65912 -0.00004 0.00189 -0.00213 -0.00024 0.65888 D54 -1.40052 -0.00012 0.00062 -0.00261 -0.00199 -1.40251 D55 2.79973 -0.00012 -0.00061 -0.00161 -0.00222 2.79751 D56 -1.38521 0.00006 -0.00007 0.00029 0.00022 -1.38499 D57 2.83833 -0.00003 -0.00134 -0.00019 -0.00153 2.83680 D58 0.75540 -0.00003 -0.00257 0.00081 -0.00176 0.75364 D59 2.81627 0.00006 0.00042 -0.00000 0.00041 2.81669 D60 0.75663 -0.00003 -0.00085 -0.00048 -0.00134 0.75529 D61 -1.32631 -0.00002 -0.00208 0.00052 -0.00157 -1.32787 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.007090 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-8.785215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006772 -0.008581 0.026874 2 6 0 -0.002721 0.033215 1.550308 3 6 0 1.332776 0.033215 1.654070 4 6 0 1.572087 -0.008581 0.149545 5 6 0 2.053991 -1.322897 -0.508604 6 6 0 0.903305 -1.707489 -1.464605 7 6 0 -0.381235 -1.322897 -0.697811 8 1 0 -0.627336 -2.103854 0.032236 9 1 0 -1.247023 -1.213129 -1.360193 10 1 0 0.974614 -1.107675 -2.382405 11 1 0 0.926833 -2.761135 -1.767427 12 1 0 3.011700 -1.213129 -1.029308 13 1 0 2.184376 -2.103854 0.250695 14 1 0 2.070100 0.874374 -0.269820 15 1 0 2.019443 0.049657 2.497737 16 1 0 -0.811460 0.049657 2.277787 17 1 0 -0.434033 0.874374 -0.464381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524012 0.000000 3 C 2.108057 1.339522 0.000000 4 C 1.583617 2.108057 1.524012 0.000000 5 C 2.502181 3.210642 2.652612 1.546874 0.000000 6 C 2.437014 3.597309 3.597309 2.437014 1.544644 7 C 1.546874 2.652612 3.210642 2.502181 2.442565 8 H 2.185245 2.694763 3.322567 3.039966 2.844629 9 H 2.216555 3.401863 4.158668 3.417254 3.410857 10 H 2.824137 4.209874 4.209874 2.824137 2.173132 11 H 3.415800 4.436195 4.436195 3.415800 2.218929 12 H 3.417254 4.158668 3.401863 2.216555 1.095622 13 H 3.039966 3.322567 2.694763 2.185245 1.097009 14 H 2.276188 2.883921 2.225432 1.097038 2.210266 15 H 3.195951 2.233169 1.087914 2.391135 3.305025 16 H 2.391135 1.087914 2.233169 3.195951 4.225955 17 H 1.097038 2.225432 2.883921 2.276188 3.319672 6 7 8 9 10 6 C 0.000000 7 C 1.544644 0.000000 8 H 2.177269 1.097009 0.000000 9 H 2.208892 1.095622 1.765293 0.000000 10 H 1.098734 2.173132 3.064165 2.447797 0.000000 11 H 1.096551 2.218929 2.467032 2.699595 1.764769 12 H 2.208892 3.410857 3.893950 4.271557 2.447797 13 H 2.177269 2.844629 2.820186 3.893950 3.064165 14 H 3.074888 3.319672 4.029546 4.068155 3.097034 15 H 4.475878 4.225955 4.209721 5.210380 5.123170 16 H 4.475878 3.305025 3.116731 3.875467 5.123170 17 H 3.074888 2.210266 3.025530 2.412696 3.097034 11 12 13 14 15 11 H 0.000000 12 H 2.699595 0.000000 13 H 2.467032 1.765293 0.000000 14 H 4.094729 2.412696 3.025530 0.000000 15 H 5.223598 3.875467 3.116731 2.888268 0.000000 16 H 5.223598 5.210380 4.209721 3.933681 2.839435 17 H 4.094729 4.068155 4.029546 2.511680 3.933681 16 17 16 H 0.000000 17 H 2.888268 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.532325 -0.383889 0.791809 2 6 0 -0.225720 -1.700356 0.669761 3 6 0 -0.225720 -1.700356 -0.669761 4 6 0 0.532325 -0.383889 -0.791809 5 6 0 -0.225720 0.894288 -1.221283 6 6 0 -0.102028 1.831889 0.000000 7 6 0 -0.225720 0.894288 1.221283 8 1 0 -1.281901 0.665683 1.410093 9 1 0 0.177968 1.342752 2.135779 10 1 0 0.890480 2.303213 0.000000 11 1 0 -0.841556 2.641532 0.000000 12 1 0 0.177968 1.342752 -2.135779 13 1 0 -1.281901 0.665683 -1.410093 14 1 0 1.523770 -0.456032 -1.255840 15 1 0 -0.623527 -2.380702 -1.419718 16 1 0 -0.623527 -2.380702 1.419718 17 1 0 1.523770 -0.456032 1.255840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9678877 2.7960299 2.0786615 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.7234130944 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.58D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610418/Gau-6958.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000276 Ang= 0.03 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.703383474 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0100 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 0.000266056 -0.000081078 0.000075385 2 6 -0.000227825 0.000003390 -0.000115241 3 6 0.000242891 0.000003390 -0.000078668 4 6 -0.000274507 -0.000081078 0.000033385 5 6 0.000025515 -0.000069284 -0.000033026 6 6 -0.000002957 0.000081484 0.000038063 7 6 -0.000020108 -0.000069284 -0.000036571 8 1 -0.000002533 0.000020553 0.000043257 9 1 -0.000053515 -0.000002508 0.000000958 10 1 0.000004206 0.000020756 -0.000054137 11 1 -0.000001138 0.000021810 0.000014651 12 1 0.000052725 -0.000002508 0.000009212 13 1 -0.000004178 0.000020553 0.000043129 14 1 0.000011574 0.000063022 0.000000104 15 1 -0.000023496 0.000003880 0.000028950 16 1 0.000018742 0.000003880 0.000032232 17 1 -0.000011451 0.000063022 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274507 RMS 0.000082020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107773 RMS 0.000027815 Search for a local minimum. Step number 4 out of a maximum of 102 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= -8.83D-06 DEPred=-8.79D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3276D-02 Trust test= 1.01D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00486 0.00506 0.01154 0.01656 0.01975 Eigenvalues --- 0.02154 0.03012 0.03763 0.03945 0.04473 Eigenvalues --- 0.04910 0.05584 0.05619 0.05682 0.06008 Eigenvalues --- 0.06071 0.06959 0.07019 0.07096 0.07872 Eigenvalues --- 0.08766 0.09700 0.10983 0.15851 0.15998 Eigenvalues --- 0.16392 0.17799 0.20691 0.26394 0.27250 Eigenvalues --- 0.27542 0.28089 0.29218 0.30538 0.31852 Eigenvalues --- 0.31918 0.31919 0.31984 0.31992 0.32023 Eigenvalues --- 0.32223 0.33056 0.33521 0.33565 0.50681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.01158845D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80406 0.28387 -0.08793 Iteration 1 RMS(Cart)= 0.00045893 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 5.53D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87997 -0.00007 0.00011 -0.00036 -0.00025 2.87972 R2 2.99260 -0.00009 0.00038 -0.00098 -0.00060 2.99200 R3 2.92317 0.00000 -0.00031 0.00035 0.00003 2.92320 R4 2.07310 0.00006 -0.00032 0.00050 0.00018 2.07328 R5 2.53133 0.00011 -0.00011 0.00034 0.00023 2.53156 R6 2.05586 0.00001 -0.00014 0.00018 0.00004 2.05589 R7 2.87997 -0.00007 0.00011 -0.00036 -0.00025 2.87972 R8 2.05586 0.00001 -0.00014 0.00018 0.00004 2.05589 R9 2.92317 0.00000 -0.00031 0.00035 0.00003 2.92320 R10 2.07310 0.00006 -0.00032 0.00050 0.00018 2.07328 R11 2.91895 -0.00001 0.00006 -0.00004 0.00002 2.91898 R12 2.07043 0.00004 -0.00030 0.00043 0.00013 2.07056 R13 2.07305 0.00001 -0.00002 0.00008 0.00006 2.07310 R14 2.91895 -0.00001 0.00006 -0.00004 0.00002 2.91898 R15 2.07631 0.00006 -0.00008 0.00024 0.00016 2.07647 R16 2.07218 -0.00003 -0.00041 0.00039 -0.00002 2.07216 R17 2.07305 0.00001 -0.00002 0.00008 0.00006 2.07310 R18 2.07043 0.00004 -0.00030 0.00043 0.00013 2.07056 A1 1.49063 0.00003 -0.00008 0.00022 0.00014 1.49077 A2 2.08547 -0.00002 -0.00002 0.00007 0.00005 2.08552 A3 2.01152 -0.00002 0.00021 -0.00037 -0.00016 2.01136 A4 1.85213 0.00002 0.00006 0.00001 0.00007 1.85221 A5 2.00753 -0.00002 0.00021 -0.00024 -0.00003 2.00750 A6 1.96036 0.00001 -0.00028 0.00027 -0.00001 1.96034 A7 1.65097 -0.00003 0.00008 -0.00022 -0.00014 1.65083 A8 2.30081 0.00005 -0.00011 0.00040 0.00029 2.30110 A9 2.33139 -0.00002 0.00003 -0.00018 -0.00015 2.33124 A10 1.65097 -0.00003 0.00008 -0.00022 -0.00014 1.65083 A11 2.33139 -0.00002 0.00003 -0.00018 -0.00015 2.33124 A12 2.30081 0.00005 -0.00011 0.00040 0.00029 2.30110 A13 1.49063 0.00003 -0.00008 0.00022 0.00014 1.49077 A14 1.85213 0.00002 0.00006 0.00001 0.00007 1.85221 A15 2.00753 -0.00002 0.00021 -0.00024 -0.00003 2.00750 A16 2.08547 -0.00002 -0.00002 0.00007 0.00005 2.08552 A17 2.01152 -0.00002 0.00021 -0.00037 -0.00016 2.01136 A18 1.96036 0.00001 -0.00028 0.00027 -0.00001 1.96034 A19 1.81605 -0.00004 -0.00043 0.00003 -0.00040 1.81565 A20 1.97078 0.00001 -0.00006 0.00012 0.00006 1.97084 A21 1.92560 -0.00002 0.00004 -0.00029 -0.00025 1.92535 A22 1.96274 0.00002 -0.00000 0.00037 0.00037 1.96310 A23 1.91737 0.00004 0.00046 -0.00030 0.00017 1.91753 A24 1.87170 -0.00001 0.00001 0.00004 0.00005 1.87175 A25 1.82376 0.00003 0.00026 -0.00037 -0.00012 1.82364 A26 1.90998 0.00000 0.00033 -0.00013 0.00020 1.91019 A27 1.97597 -0.00002 -0.00041 0.00027 -0.00013 1.97584 A28 1.90998 0.00000 0.00033 -0.00013 0.00020 1.91019 A29 1.97597 -0.00002 -0.00041 0.00027 -0.00013 1.97584 A30 1.86761 0.00000 -0.00006 0.00006 -0.00000 1.86761 A31 1.81605 -0.00004 -0.00043 0.00003 -0.00040 1.81565 A32 1.92560 -0.00002 0.00004 -0.00029 -0.00025 1.92535 A33 1.97078 0.00001 -0.00006 0.00012 0.00006 1.97084 A34 1.91737 0.00004 0.00046 -0.00030 0.00017 1.91753 A35 1.96274 0.00002 -0.00000 0.00037 0.00037 1.96310 A36 1.87170 -0.00001 0.00001 0.00004 0.00005 1.87175 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13513 -0.00001 -0.00021 0.00013 -0.00008 -3.13521 D3 1.84892 0.00004 0.00002 0.00014 0.00017 1.84909 D4 -1.28620 0.00003 -0.00019 0.00027 0.00008 -1.28612 D5 -2.01672 0.00001 -0.00022 0.00021 -0.00001 -2.01672 D6 1.13134 -0.00000 -0.00043 0.00034 -0.00009 1.13125 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.08384 -0.00001 -0.00004 0.00014 0.00009 2.08393 D9 -2.02061 0.00001 -0.00022 0.00033 0.00011 -2.02050 D10 -2.08384 0.00001 0.00004 -0.00014 -0.00009 -2.08393 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.17874 0.00002 -0.00018 0.00020 0.00002 2.17876 D13 2.02061 -0.00001 0.00022 -0.00033 -0.00011 2.02050 D14 -2.17874 -0.00002 0.00018 -0.00020 -0.00002 -2.17876 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -2.03935 -0.00004 -0.00020 -0.00055 -0.00076 -2.04011 D17 0.01637 -0.00003 0.00012 -0.00102 -0.00090 0.01547 D18 2.11051 -0.00005 0.00013 -0.00110 -0.00097 2.10954 D19 -0.40083 0.00000 -0.00027 -0.00026 -0.00053 -0.40137 D20 1.65488 0.00002 0.00005 -0.00073 -0.00068 1.65421 D21 -2.53416 -0.00000 0.00006 -0.00080 -0.00075 -2.53491 D22 1.80673 -0.00000 -0.00016 -0.00037 -0.00053 1.80620 D23 -2.42073 0.00001 0.00017 -0.00084 -0.00068 -2.42141 D24 -0.32659 -0.00000 0.00017 -0.00092 -0.00075 -0.32734 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.13494 -0.00001 -0.00022 0.00013 -0.00009 -3.13503 D27 3.13494 0.00001 0.00022 -0.00013 0.00009 3.13503 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.84892 -0.00004 -0.00002 -0.00014 -0.00017 -1.84909 D31 2.01672 -0.00001 0.00022 -0.00021 0.00001 2.01672 D32 3.13513 0.00001 0.00021 -0.00013 0.00008 3.13521 D33 1.28620 -0.00003 0.00019 -0.00027 -0.00008 1.28612 D34 -1.13134 0.00000 0.00043 -0.00034 0.00009 -1.13125 D35 0.40083 -0.00000 0.00027 0.00026 0.00053 0.40137 D36 2.53416 0.00000 -0.00006 0.00080 0.00075 2.53491 D37 -1.65488 -0.00002 -0.00005 0.00073 0.00068 -1.65421 D38 2.03935 0.00004 0.00020 0.00055 0.00076 2.04011 D39 -2.11051 0.00005 -0.00013 0.00110 0.00097 -2.10954 D40 -0.01637 0.00003 -0.00012 0.00102 0.00090 -0.01547 D41 -1.80673 0.00000 0.00016 0.00037 0.00053 -1.80620 D42 0.32659 0.00000 -0.00017 0.00092 0.00075 0.32734 D43 2.42073 -0.00001 -0.00017 0.00084 0.00068 2.42141 D44 -0.65888 -0.00001 -0.00061 -0.00028 -0.00090 -0.65978 D45 1.38499 0.00001 0.00006 -0.00069 -0.00063 1.38436 D46 -2.81669 0.00001 -0.00004 -0.00053 -0.00058 -2.81726 D47 -2.79751 -0.00001 -0.00025 -0.00066 -0.00091 -2.79842 D48 -0.75364 0.00001 0.00043 -0.00107 -0.00064 -0.75428 D49 1.32787 0.00001 0.00032 -0.00091 -0.00059 1.32728 D50 1.40251 -0.00003 -0.00057 -0.00075 -0.00133 1.40118 D51 -2.83680 -0.00001 0.00010 -0.00116 -0.00106 -2.83786 D52 -0.75529 -0.00002 -0.00001 -0.00100 -0.00101 -0.75630 D53 0.65888 0.00001 0.00061 0.00028 0.00090 0.65978 D54 -1.40251 0.00003 0.00057 0.00075 0.00133 -1.40118 D55 2.79751 0.00001 0.00025 0.00066 0.00091 2.79842 D56 -1.38499 -0.00001 -0.00006 0.00069 0.00063 -1.38436 D57 2.83680 0.00001 -0.00010 0.00116 0.00106 2.83786 D58 0.75364 -0.00001 -0.00043 0.00107 0.00064 0.75428 D59 2.81669 -0.00001 0.00004 0.00053 0.00058 2.81726 D60 0.75529 0.00002 0.00001 0.00100 0.00101 0.75630 D61 -1.32787 -0.00001 -0.00032 0.00091 0.00059 -1.32728 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001926 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-3.416361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006608 -0.008805 0.026826 2 6 0 -0.002768 0.033305 1.550120 3 6 0 1.332852 0.033305 1.653893 4 6 0 1.571933 -0.008805 0.149472 5 6 0 2.053938 -1.323189 -0.508512 6 6 0 0.903330 -1.707041 -1.464921 7 6 0 -0.381197 -1.323189 -0.697712 8 1 0 -0.626621 -2.104090 0.032669 9 1 0 -1.247508 -1.213666 -1.359563 10 1 0 0.974618 -1.106656 -2.382452 11 1 0 0.926904 -2.760504 -1.768340 12 1 0 3.012082 -1.213666 -1.028610 13 1 0 2.183603 -2.104090 0.251012 14 1 0 2.069962 0.874197 -0.270026 15 1 0 2.019403 0.049985 2.497674 16 1 0 -0.811410 0.049985 2.277731 17 1 0 -0.433865 0.874197 -0.464563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523881 0.000000 3 C 2.107907 1.339645 0.000000 4 C 1.583298 2.107907 1.523881 0.000000 5 C 2.502007 3.210620 2.652552 1.546892 0.000000 6 C 2.436658 3.597262 3.597262 2.436658 1.544656 7 C 1.546892 2.652552 3.210620 2.502007 2.442473 8 H 2.185101 2.694496 3.322101 3.039325 2.843954 9 H 2.216663 3.401554 4.158618 3.417327 3.411133 10 H 2.823597 4.209503 4.209503 2.823597 2.173354 11 H 3.415539 4.436421 4.436421 3.415539 2.218839 12 H 3.417327 4.158618 3.401554 2.216663 1.095691 13 H 3.039325 3.322101 2.694496 2.185101 1.097039 14 H 2.275952 2.883789 2.225285 1.097135 2.210348 15 H 3.195820 2.233229 1.087933 2.391179 3.305140 16 H 2.391179 1.087933 2.233229 3.195820 4.225988 17 H 1.097135 2.225285 2.883789 2.275952 3.319578 6 7 8 9 10 6 C 0.000000 7 C 1.544656 0.000000 8 H 2.177423 1.097039 0.000000 9 H 2.209213 1.095691 1.765408 0.000000 10 H 1.098820 2.173354 3.064579 2.448591 0.000000 11 H 1.096541 2.218839 2.467377 2.699606 1.764829 12 H 2.209213 3.411133 3.893498 4.272427 2.448591 13 H 2.177423 2.843954 2.818693 3.893498 3.064579 14 H 3.074345 3.319578 4.029066 4.068399 3.096111 15 H 4.476038 4.225988 4.209243 5.210355 5.122989 16 H 4.476038 3.305140 3.116808 3.875165 5.122989 17 H 3.074345 2.210348 3.025655 2.412926 3.096111 11 12 13 14 15 11 H 0.000000 12 H 2.699606 0.000000 13 H 2.467377 1.765408 0.000000 14 H 4.094212 2.412926 3.025655 0.000000 15 H 5.224105 3.875165 3.116808 2.888259 0.000000 16 H 5.224105 5.210355 4.209243 3.933535 2.839345 17 H 4.094212 4.068399 4.029066 2.511373 3.933535 16 17 16 H 0.000000 17 H 2.888259 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.532098 -0.383888 0.791649 2 6 0 -0.225854 -1.700276 0.669823 3 6 0 -0.225854 -1.700276 -0.669823 4 6 0 0.532098 -0.383888 -0.791649 5 6 0 -0.225854 0.894329 -1.221237 6 6 0 -0.101145 1.831873 -0.000000 7 6 0 -0.225854 0.894329 1.221237 8 1 0 -1.282176 0.665648 1.409346 9 1 0 0.177409 1.342362 2.136213 10 1 0 0.891795 2.302488 -0.000000 11 1 0 -0.840057 2.642065 0.000000 12 1 0 0.177409 1.342362 -2.136213 13 1 0 -1.282176 0.665648 -1.409346 14 1 0 1.523641 -0.456121 -1.255686 15 1 0 -0.623646 -2.380779 -1.419672 16 1 0 -0.623646 -2.380779 1.419672 17 1 0 1.523641 -0.456121 1.255686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9684737 2.7962138 2.0788028 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.7323844278 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.57D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610418/Gau-6958.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.703383863 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0100 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 0.000097681 -0.000013620 0.000007235 2 6 -0.000090696 0.000005839 -0.000012416 3 6 0.000091525 0.000005839 0.000001742 4 6 -0.000097626 -0.000013620 -0.000007940 5 6 0.000020072 -0.000011775 -0.000035885 6 6 -0.000001063 -0.000010180 0.000013682 7 6 -0.000014288 -0.000011775 -0.000038555 8 1 0.000011170 0.000012564 0.000006386 9 1 -0.000002064 -0.000011301 0.000013322 10 1 -0.000000341 0.000002919 0.000004386 11 1 0.000000301 0.000011786 -0.000003869 12 1 -0.000000018 -0.000011301 0.000013481 13 1 -0.000012023 0.000012564 0.000004584 14 1 -0.000010274 0.000013375 0.000007943 15 1 -0.000017971 0.000002654 0.000006888 16 1 0.000016692 0.000002654 0.000009581 17 1 0.000008924 0.000013375 0.000009434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097681 RMS 0.000029116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048230 RMS 0.000009702 Search for a local minimum. Step number 5 out of a maximum of 102 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= -3.89D-07 DEPred=-3.42D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.10D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00409 0.00506 0.01153 0.01656 0.01975 Eigenvalues --- 0.02121 0.03012 0.03728 0.03945 0.04539 Eigenvalues --- 0.04937 0.05585 0.05648 0.05682 0.06008 Eigenvalues --- 0.06064 0.06955 0.07018 0.07137 0.07772 Eigenvalues --- 0.08765 0.09691 0.10980 0.14630 0.15998 Eigenvalues --- 0.16315 0.17798 0.20942 0.26393 0.26982 Eigenvalues --- 0.27250 0.28087 0.29388 0.30975 0.31894 Eigenvalues --- 0.31918 0.31939 0.31992 0.32023 0.32344 Eigenvalues --- 0.33046 0.33519 0.33521 0.34921 0.50516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.65639993D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89337 -0.85024 -0.06336 0.02023 Iteration 1 RMS(Cart)= 0.00040991 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.81D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87972 0.00000 -0.00024 0.00021 -0.00003 2.87968 R2 2.99200 -0.00005 -0.00062 0.00015 -0.00047 2.99153 R3 2.92320 0.00002 0.00010 -0.00001 0.00009 2.92329 R4 2.07328 0.00000 0.00023 -0.00020 0.00003 2.07332 R5 2.53156 0.00003 0.00023 -0.00010 0.00014 2.53170 R6 2.05589 -0.00001 0.00006 -0.00008 -0.00002 2.05588 R7 2.87972 0.00000 -0.00024 0.00021 -0.00003 2.87968 R8 2.05589 -0.00001 0.00006 -0.00008 -0.00002 2.05588 R9 2.92320 0.00002 0.00010 -0.00001 0.00009 2.92329 R10 2.07328 0.00000 0.00023 -0.00020 0.00003 2.07332 R11 2.91898 -0.00001 0.00001 -0.00006 -0.00005 2.91892 R12 2.07056 -0.00001 0.00018 -0.00021 -0.00002 2.07053 R13 2.07310 -0.00001 0.00005 -0.00007 -0.00002 2.07309 R14 2.91898 -0.00001 0.00001 -0.00006 -0.00005 2.91892 R15 2.07647 -0.00000 0.00016 -0.00016 0.00001 2.07648 R16 2.07216 -0.00001 0.00008 -0.00011 -0.00003 2.07213 R17 2.07310 -0.00001 0.00005 -0.00007 -0.00002 2.07309 R18 2.07056 -0.00001 0.00018 -0.00021 -0.00002 2.07053 A1 1.49077 0.00001 0.00014 -0.00004 0.00010 1.49087 A2 2.08552 -0.00001 0.00004 0.00005 0.00009 2.08561 A3 2.01136 -0.00001 -0.00019 0.00006 -0.00013 2.01123 A4 1.85221 0.00000 0.00005 -0.00005 0.00000 1.85221 A5 2.00750 -0.00001 -0.00008 -0.00003 -0.00011 2.00739 A6 1.96034 0.00001 0.00006 -0.00002 0.00005 1.96039 A7 1.65083 -0.00001 -0.00014 0.00004 -0.00010 1.65072 A8 2.30110 0.00003 0.00028 -0.00004 0.00025 2.30134 A9 2.33124 -0.00001 -0.00014 0.00000 -0.00014 2.33110 A10 1.65083 -0.00001 -0.00014 0.00004 -0.00010 1.65072 A11 2.33124 -0.00001 -0.00014 0.00000 -0.00014 2.33110 A12 2.30110 0.00003 0.00028 -0.00004 0.00025 2.30134 A13 1.49077 0.00001 0.00014 -0.00004 0.00010 1.49087 A14 1.85221 0.00000 0.00005 -0.00005 0.00000 1.85221 A15 2.00750 -0.00001 -0.00008 -0.00003 -0.00011 2.00739 A16 2.08552 -0.00001 0.00004 0.00005 0.00009 2.08561 A17 2.01136 -0.00001 -0.00019 0.00006 -0.00013 2.01123 A18 1.96034 0.00001 0.00006 -0.00002 0.00005 1.96039 A19 1.81565 0.00000 -0.00026 0.00009 -0.00017 1.81548 A20 1.97084 0.00001 0.00007 0.00008 0.00015 1.97099 A21 1.92535 -0.00001 -0.00024 0.00003 -0.00021 1.92514 A22 1.96310 -0.00000 0.00033 -0.00009 0.00024 1.96334 A23 1.91753 0.00000 0.00005 -0.00011 -0.00006 1.91747 A24 1.87175 0.00000 0.00004 -0.00001 0.00003 1.87178 A25 1.82364 -0.00000 -0.00016 -0.00003 -0.00019 1.82346 A26 1.91019 -0.00000 0.00010 -0.00008 0.00002 1.91021 A27 1.97584 0.00000 -0.00003 0.00009 0.00006 1.97590 A28 1.91019 -0.00000 0.00010 -0.00008 0.00002 1.91021 A29 1.97584 0.00000 -0.00003 0.00009 0.00006 1.97590 A30 1.86761 -0.00000 0.00001 0.00000 0.00001 1.86763 A31 1.81565 0.00000 -0.00026 0.00009 -0.00017 1.81548 A32 1.92535 -0.00001 -0.00024 0.00003 -0.00021 1.92514 A33 1.97084 0.00001 0.00007 0.00008 0.00015 1.97099 A34 1.91753 0.00000 0.00005 -0.00011 -0.00006 1.91747 A35 1.96310 -0.00000 0.00033 -0.00009 0.00024 1.96334 A36 1.87175 0.00000 0.00004 -0.00001 0.00003 1.87178 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -3.13521 -0.00000 -0.00003 -0.00011 -0.00013 -3.13534 D3 1.84909 0.00001 0.00014 -0.00008 0.00007 1.84915 D4 -1.28612 0.00001 0.00012 -0.00018 -0.00007 -1.28619 D5 -2.01672 0.00000 0.00005 0.00004 0.00009 -2.01663 D6 1.13125 0.00000 0.00002 -0.00007 -0.00005 1.13121 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08393 -0.00000 0.00009 0.00003 0.00012 2.08405 D9 -2.02050 0.00001 0.00015 -0.00005 0.00011 -2.02039 D10 -2.08393 0.00000 -0.00009 -0.00003 -0.00012 -2.08405 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.17876 0.00001 0.00007 -0.00008 -0.00001 2.17874 D13 2.02050 -0.00001 -0.00015 0.00005 -0.00011 2.02039 D14 -2.17876 -0.00001 -0.00007 0.00008 0.00001 -2.17874 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.04011 -0.00001 -0.00063 0.00009 -0.00054 -2.04064 D17 0.01547 -0.00001 -0.00083 0.00002 -0.00081 0.01466 D18 2.10954 -0.00002 -0.00090 0.00009 -0.00081 2.10873 D19 -0.40137 0.00000 -0.00041 0.00003 -0.00038 -0.40175 D20 1.65421 0.00000 -0.00062 -0.00004 -0.00065 1.65356 D21 -2.53491 -0.00000 -0.00068 0.00003 -0.00065 -2.53556 D22 1.80620 -0.00000 -0.00043 -0.00006 -0.00049 1.80571 D23 -2.42141 -0.00000 -0.00064 -0.00012 -0.00076 -2.42217 D24 -0.32734 -0.00000 -0.00070 -0.00006 -0.00076 -0.32810 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13503 -0.00000 -0.00003 -0.00011 -0.00014 -3.13517 D27 3.13503 0.00000 0.00003 0.00011 0.00014 3.13517 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -1.84909 -0.00001 -0.00014 0.00008 -0.00007 -1.84915 D31 2.01672 -0.00000 -0.00005 -0.00004 -0.00009 2.01663 D32 3.13521 0.00000 0.00003 0.00011 0.00013 3.13534 D33 1.28612 -0.00001 -0.00012 0.00018 0.00007 1.28619 D34 -1.13125 -0.00000 -0.00002 0.00007 0.00005 -1.13121 D35 0.40137 -0.00000 0.00041 -0.00003 0.00038 0.40175 D36 2.53491 0.00000 0.00068 -0.00003 0.00065 2.53556 D37 -1.65421 -0.00000 0.00062 0.00004 0.00065 -1.65356 D38 2.04011 0.00001 0.00063 -0.00009 0.00054 2.04064 D39 -2.10954 0.00002 0.00090 -0.00009 0.00081 -2.10873 D40 -0.01547 0.00001 0.00083 -0.00002 0.00081 -0.01466 D41 -1.80620 0.00000 0.00043 0.00006 0.00049 -1.80571 D42 0.32734 0.00000 0.00070 0.00006 0.00076 0.32810 D43 2.42141 0.00000 0.00064 0.00012 0.00076 2.42217 D44 -0.65978 0.00001 -0.00066 0.00005 -0.00061 -0.66039 D45 1.38436 0.00000 -0.00058 -0.00009 -0.00067 1.38369 D46 -2.81726 0.00000 -0.00050 -0.00009 -0.00059 -2.81786 D47 -2.79842 -0.00000 -0.00076 -0.00006 -0.00082 -2.79924 D48 -0.75428 -0.00000 -0.00068 -0.00020 -0.00088 -0.75516 D49 1.32728 -0.00000 -0.00060 -0.00020 -0.00081 1.32648 D50 1.40118 -0.00000 -0.00106 0.00009 -0.00097 1.40021 D51 -2.83786 -0.00001 -0.00097 -0.00006 -0.00103 -2.83889 D52 -0.75630 -0.00001 -0.00090 -0.00006 -0.00096 -0.75726 D53 0.65978 -0.00001 0.00066 -0.00005 0.00061 0.66039 D54 -1.40118 0.00000 0.00106 -0.00009 0.00097 -1.40021 D55 2.79842 0.00000 0.00076 0.00006 0.00082 2.79924 D56 -1.38436 -0.00000 0.00058 0.00009 0.00067 -1.38369 D57 2.83786 0.00001 0.00097 0.00006 0.00103 2.83889 D58 0.75428 0.00000 0.00068 0.00020 0.00088 0.75516 D59 2.81726 -0.00000 0.00050 0.00009 0.00059 2.81786 D60 0.75630 0.00001 0.00090 0.00006 0.00096 0.75726 D61 -1.32728 0.00000 0.00060 0.00020 0.00081 -1.32648 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-8.274611D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5833 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5469 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3396 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5239 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5469 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0971 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5447 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0957 -DE/DX = 0.0 ! ! R13 R(5,13) 1.097 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5447 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0965 -DE/DX = 0.0 ! ! R17 R(7,8) 1.097 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.4146 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.4914 -DE/DX = 0.0 ! ! A3 A(2,1,17) 115.2426 -DE/DX = 0.0 ! ! A4 A(4,1,7) 106.1236 -DE/DX = 0.0 ! ! A5 A(4,1,17) 115.0212 -DE/DX = 0.0 ! ! A6 A(7,1,17) 112.3195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 94.5854 -DE/DX = 0.0 ! ! A8 A(1,2,16) 131.8432 -DE/DX = 0.0 ! ! A9 A(3,2,16) 133.5702 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.5854 -DE/DX = 0.0 ! ! A11 A(2,3,15) 133.5702 -DE/DX = 0.0 ! ! A12 A(4,3,15) 131.8432 -DE/DX = 0.0 ! ! A13 A(1,4,3) 85.4146 -DE/DX = 0.0 ! ! A14 A(1,4,5) 106.1236 -DE/DX = 0.0 ! ! A15 A(1,4,14) 115.0212 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.4914 -DE/DX = 0.0 ! ! A17 A(3,4,14) 115.2426 -DE/DX = 0.0 ! ! A18 A(5,4,14) 112.3195 -DE/DX = 0.0 ! ! A19 A(4,5,6) 104.0292 -DE/DX = 0.0 ! ! A20 A(4,5,12) 112.9205 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.3143 -DE/DX = 0.0 ! ! A22 A(6,5,12) 112.4774 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.8665 -DE/DX = 0.0 ! ! A24 A(12,5,13) 107.2434 -DE/DX = 0.0 ! ! A25 A(5,6,7) 104.4871 -DE/DX = 0.0 ! ! A26 A(5,6,10) 109.4456 -DE/DX = 0.0 ! ! A27 A(5,6,11) 113.207 -DE/DX = 0.0 ! ! A28 A(7,6,10) 109.4456 -DE/DX = 0.0 ! ! A29 A(7,6,11) 113.207 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.0064 -DE/DX = 0.0 ! ! A31 A(1,7,6) 104.0292 -DE/DX = 0.0 ! ! A32 A(1,7,8) 110.3143 -DE/DX = 0.0 ! ! A33 A(1,7,9) 112.9205 -DE/DX = 0.0 ! ! A34 A(6,7,8) 109.8665 -DE/DX = 0.0 ! ! A35 A(6,7,9) 112.4774 -DE/DX = 0.0 ! ! A36 A(8,7,9) 107.2434 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -179.6343 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 105.945 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -73.6893 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -115.5497 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 64.816 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) 119.4005 -DE/DX = 0.0 ! ! D9 D(2,1,4,14) -115.766 -DE/DX = 0.0 ! ! D10 D(7,1,4,3) -119.4005 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,4,14) 124.8336 -DE/DX = 0.0 ! ! D13 D(17,1,4,3) 115.766 -DE/DX = 0.0 ! ! D14 D(17,1,4,5) -124.8336 -DE/DX = 0.0 ! ! D15 D(17,1,4,14) 0.0 -DE/DX = 0.0 ! ! D16 D(2,1,7,6) -116.8894 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) 0.8862 -DE/DX = 0.0 ! ! D18 D(2,1,7,9) 120.8677 -DE/DX = 0.0 ! ! D19 D(4,1,7,6) -22.9966 -DE/DX = 0.0 ! ! D20 D(4,1,7,8) 94.779 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) -145.2394 -DE/DX = 0.0 ! ! D22 D(17,1,7,6) 103.4878 -DE/DX = 0.0 ! ! D23 D(17,1,7,8) -138.7366 -DE/DX = 0.0 ! ! D24 D(17,1,7,9) -18.755 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -179.6239 -DE/DX = 0.0 ! ! D27 D(16,2,3,4) 179.6239 -DE/DX = 0.0 ! ! D28 D(16,2,3,15) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -105.945 -DE/DX = 0.0 ! ! D31 D(2,3,4,14) 115.5497 -DE/DX = 0.0 ! ! D32 D(15,3,4,1) 179.6343 -DE/DX = 0.0 ! ! D33 D(15,3,4,5) 73.6893 -DE/DX = 0.0 ! ! D34 D(15,3,4,14) -64.816 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 22.9966 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) 145.2394 -DE/DX = 0.0 ! ! D37 D(1,4,5,13) -94.779 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 116.8894 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) -120.8677 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) -0.8862 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -103.4878 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) 18.755 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 138.7366 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -37.8026 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 79.318 -DE/DX = 0.0 ! ! D46 D(4,5,6,11) -161.4173 -DE/DX = 0.0 ! ! D47 D(12,5,6,7) -160.3376 -DE/DX = 0.0 ! ! D48 D(12,5,6,10) -43.217 -DE/DX = 0.0 ! ! D49 D(12,5,6,11) 76.0477 -DE/DX = 0.0 ! ! D50 D(13,5,6,7) 80.2819 -DE/DX = 0.0 ! ! D51 D(13,5,6,10) -162.5975 -DE/DX = 0.0 ! ! D52 D(13,5,6,11) -43.3327 -DE/DX = 0.0 ! ! D53 D(5,6,7,1) 37.8026 -DE/DX = 0.0 ! ! D54 D(5,6,7,8) -80.2819 -DE/DX = 0.0 ! ! D55 D(5,6,7,9) 160.3376 -DE/DX = 0.0 ! ! D56 D(10,6,7,1) -79.318 -DE/DX = 0.0 ! ! D57 D(10,6,7,8) 162.5975 -DE/DX = 0.0 ! ! D58 D(10,6,7,9) 43.217 -DE/DX = 0.0 ! ! D59 D(11,6,7,1) 161.4173 -DE/DX = 0.0 ! ! D60 D(11,6,7,8) 43.3327 -DE/DX = 0.0 ! ! D61 D(11,6,7,9) -76.0477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006608 -0.008805 0.026826 2 6 0 -0.002768 0.033305 1.550120 3 6 0 1.332852 0.033305 1.653893 4 6 0 1.571933 -0.008805 0.149472 5 6 0 2.053938 -1.323189 -0.508512 6 6 0 0.903330 -1.707041 -1.464921 7 6 0 -0.381197 -1.323189 -0.697712 8 1 0 -0.626621 -2.104090 0.032669 9 1 0 -1.247508 -1.213666 -1.359563 10 1 0 0.974618 -1.106656 -2.382452 11 1 0 0.926904 -2.760504 -1.768340 12 1 0 3.012082 -1.213666 -1.028610 13 1 0 2.183603 -2.104090 0.251012 14 1 0 2.069962 0.874197 -0.270026 15 1 0 2.019403 0.049985 2.497674 16 1 0 -0.811410 0.049985 2.277731 17 1 0 -0.433865 0.874197 -0.464563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523881 0.000000 3 C 2.107907 1.339645 0.000000 4 C 1.583298 2.107907 1.523881 0.000000 5 C 2.502007 3.210620 2.652552 1.546892 0.000000 6 C 2.436658 3.597262 3.597262 2.436658 1.544656 7 C 1.546892 2.652552 3.210620 2.502007 2.442473 8 H 2.185101 2.694496 3.322101 3.039325 2.843954 9 H 2.216663 3.401554 4.158618 3.417327 3.411133 10 H 2.823597 4.209503 4.209503 2.823597 2.173354 11 H 3.415539 4.436421 4.436421 3.415539 2.218839 12 H 3.417327 4.158618 3.401554 2.216663 1.095691 13 H 3.039325 3.322101 2.694496 2.185101 1.097039 14 H 2.275952 2.883789 2.225285 1.097135 2.210348 15 H 3.195820 2.233229 1.087933 2.391179 3.305140 16 H 2.391179 1.087933 2.233229 3.195820 4.225988 17 H 1.097135 2.225285 2.883789 2.275952 3.319578 6 7 8 9 10 6 C 0.000000 7 C 1.544656 0.000000 8 H 2.177423 1.097039 0.000000 9 H 2.209213 1.095691 1.765408 0.000000 10 H 1.098820 2.173354 3.064579 2.448591 0.000000 11 H 1.096541 2.218839 2.467377 2.699606 1.764829 12 H 2.209213 3.411133 3.893498 4.272427 2.448591 13 H 2.177423 2.843954 2.818693 3.893498 3.064579 14 H 3.074345 3.319578 4.029066 4.068399 3.096111 15 H 4.476038 4.225988 4.209243 5.210355 5.122989 16 H 4.476038 3.305140 3.116808 3.875165 5.122989 17 H 3.074345 2.210348 3.025655 2.412926 3.096111 11 12 13 14 15 11 H 0.000000 12 H 2.699606 0.000000 13 H 2.467377 1.765408 0.000000 14 H 4.094212 2.412926 3.025655 0.000000 15 H 5.224105 3.875165 3.116808 2.888259 0.000000 16 H 5.224105 5.210355 4.209243 3.933535 2.839345 17 H 4.094212 4.068399 4.029066 2.511373 3.933535 16 17 16 H 0.000000 17 H 2.888259 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.532098 -0.383888 0.791649 2 6 0 -0.225854 -1.700276 0.669823 3 6 0 -0.225854 -1.700276 -0.669823 4 6 0 0.532098 -0.383888 -0.791649 5 6 0 -0.225854 0.894329 -1.221237 6 6 0 -0.101145 1.831873 -0.000000 7 6 0 -0.225854 0.894329 1.221237 8 1 0 -1.282176 0.665648 1.409346 9 1 0 0.177409 1.342362 2.136213 10 1 0 0.891795 2.302488 0.000000 11 1 0 -0.840057 2.642065 -0.000000 12 1 0 0.177409 1.342362 -2.136213 13 1 0 -1.282176 0.665648 -1.409346 14 1 0 1.523641 -0.456121 -1.255686 15 1 0 -0.623646 -2.380779 -1.419672 16 1 0 -0.623646 -2.380779 1.419672 17 1 0 1.523641 -0.456121 1.255686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9684737 2.7962138 2.0788028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18265 -10.18250 -10.17990 -10.17906 -10.17642 Alpha occ. eigenvalues -- -10.17425 -10.17424 -0.86340 -0.77291 -0.70370 Alpha occ. eigenvalues -- -0.64052 -0.58962 -0.56507 -0.49875 -0.49578 Alpha occ. eigenvalues -- -0.46460 -0.43494 -0.40111 -0.39065 -0.33918 Alpha occ. eigenvalues -- -0.33553 -0.32773 -0.31883 -0.29864 -0.29280 Alpha occ. eigenvalues -- -0.23809 Alpha virt. eigenvalues -- 0.02344 0.09425 0.10563 0.14067 0.14830 Alpha virt. eigenvalues -- 0.15867 0.16044 0.17437 0.17720 0.17985 Alpha virt. eigenvalues -- 0.19584 0.20089 0.20943 0.24375 0.25932 Alpha virt. eigenvalues -- 0.28244 0.30918 0.33770 0.46337 0.50470 Alpha virt. eigenvalues -- 0.52343 0.54114 0.55074 0.56238 0.59799 Alpha virt. eigenvalues -- 0.61799 0.62378 0.64099 0.64365 0.65924 Alpha virt. eigenvalues -- 0.66607 0.67880 0.72960 0.75186 0.75906 Alpha virt. eigenvalues -- 0.81390 0.82757 0.84864 0.85572 0.86619 Alpha virt. eigenvalues -- 0.89126 0.89161 0.89489 0.91676 0.91684 Alpha virt. eigenvalues -- 0.95230 0.95272 0.96996 1.03255 1.08483 Alpha virt. eigenvalues -- 1.09463 1.18310 1.24971 1.30694 1.44547 Alpha virt. eigenvalues -- 1.50260 1.55148 1.56641 1.63321 1.65618 Alpha virt. eigenvalues -- 1.69885 1.72191 1.79052 1.81063 1.83615 Alpha virt. eigenvalues -- 1.87140 1.95493 1.98531 2.02139 2.04059 Alpha virt. eigenvalues -- 2.05809 2.07193 2.08310 2.10383 2.18719 Alpha virt. eigenvalues -- 2.24834 2.27106 2.32641 2.33780 2.37788 Alpha virt. eigenvalues -- 2.40311 2.44051 2.45433 2.51508 2.56399 Alpha virt. eigenvalues -- 2.63204 2.64131 2.66036 2.67235 2.82615 Alpha virt. eigenvalues -- 2.89331 2.94205 4.10650 4.21652 4.25414 Alpha virt. eigenvalues -- 4.38461 4.46607 4.57980 4.77892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092722 0.354679 -0.108652 0.332797 -0.058796 -0.064261 2 C 0.354679 4.920414 0.698474 -0.108652 -0.008191 0.002868 3 C -0.108652 0.698474 4.920414 0.354679 -0.021407 0.002868 4 C 0.332797 -0.108652 0.354679 5.092722 0.353057 -0.064261 5 C -0.058796 -0.008191 -0.021407 0.353057 5.052837 0.380956 6 C -0.064261 0.002868 0.002868 -0.064261 0.380956 5.019036 7 C 0.353057 -0.021407 -0.008191 -0.058796 -0.059813 0.380956 8 H -0.040586 -0.005360 0.002356 0.000759 -0.000297 -0.038431 9 H -0.026121 0.002345 0.000100 0.004311 0.004629 -0.030295 10 H -0.001401 -0.000005 -0.000005 -0.001401 -0.038303 0.375000 11 H 0.005579 -0.000330 -0.000330 0.005579 -0.029857 0.365619 12 H 0.004311 0.000100 0.002345 -0.026121 0.361764 -0.030295 13 H 0.000759 0.002356 -0.005360 -0.040586 0.375165 -0.038431 14 H -0.025834 0.001005 -0.029482 0.349192 -0.041122 0.002163 15 H 0.015516 -0.052898 0.353478 -0.047972 0.000231 -0.000114 16 H -0.047972 0.353478 -0.052898 0.015516 -0.000550 -0.000114 17 H 0.349192 -0.029482 0.001005 -0.025834 0.003310 0.002163 7 8 9 10 11 12 1 C 0.353057 -0.040586 -0.026121 -0.001401 0.005579 0.004311 2 C -0.021407 -0.005360 0.002345 -0.000005 -0.000330 0.000100 3 C -0.008191 0.002356 0.000100 -0.000005 -0.000330 0.002345 4 C -0.058796 0.000759 0.004311 -0.001401 0.005579 -0.026121 5 C -0.059813 -0.000297 0.004629 -0.038303 -0.029857 0.361764 6 C 0.380956 -0.038431 -0.030295 0.375000 0.365619 -0.030295 7 C 5.052837 0.375165 0.361764 -0.038303 -0.029857 0.004629 8 H 0.375165 0.597743 -0.036249 0.005396 -0.006123 -0.000024 9 H 0.361764 -0.036249 0.598481 -0.006198 0.001229 -0.000169 10 H -0.038303 0.005396 -0.006198 0.608393 -0.037502 -0.006198 11 H -0.029857 -0.006123 0.001229 -0.037502 0.599160 0.001229 12 H 0.004629 -0.000024 -0.000169 -0.006198 0.001229 0.598481 13 H -0.000297 0.002452 -0.000024 0.005396 -0.006123 -0.036249 14 H 0.003310 -0.000065 -0.000058 0.000727 -0.000218 -0.006476 15 H -0.000550 -0.000054 0.000011 -0.000001 0.000003 0.000005 16 H 0.000231 0.000920 0.000005 -0.000001 0.000003 0.000011 17 H -0.041122 0.004861 -0.006476 0.000727 -0.000218 -0.000058 13 14 15 16 17 1 C 0.000759 -0.025834 0.015516 -0.047972 0.349192 2 C 0.002356 0.001005 -0.052898 0.353478 -0.029482 3 C -0.005360 -0.029482 0.353478 -0.052898 0.001005 4 C -0.040586 0.349192 -0.047972 0.015516 -0.025834 5 C 0.375165 -0.041122 0.000231 -0.000550 0.003310 6 C -0.038431 0.002163 -0.000114 -0.000114 0.002163 7 C -0.000297 0.003310 -0.000550 0.000231 -0.041122 8 H 0.002452 -0.000065 -0.000054 0.000920 0.004861 9 H -0.000024 -0.000058 0.000011 0.000005 -0.006476 10 H 0.005396 0.000727 -0.000001 -0.000001 0.000727 11 H -0.006123 -0.000218 0.000003 0.000003 -0.000218 12 H -0.036249 -0.006476 0.000005 0.000011 -0.000058 13 H 0.597743 0.004861 0.000920 -0.000054 -0.000065 14 H 0.004861 0.615304 0.000514 -0.000576 -0.002215 15 H 0.000920 0.000514 0.615695 -0.002779 -0.000576 16 H -0.000054 -0.000576 -0.002779 0.615695 0.000514 17 H -0.000065 -0.002215 -0.000576 0.000514 0.615304 Mulliken charges: 1 1 C -0.134989 2 C -0.109395 3 C -0.109395 4 C -0.134989 5 C -0.273614 6 C -0.265427 7 C -0.273614 8 H 0.137537 9 H 0.132716 10 H 0.133679 11 H 0.132158 12 H 0.132716 13 H 0.137537 14 H 0.128969 15 H 0.118570 16 H 0.118570 17 H 0.128969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006020 2 C 0.009176 3 C 0.009176 4 C -0.006020 5 C -0.003361 6 C 0.000410 7 C -0.003361 Electronic spatial extent (au): = 669.6921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0635 Y= 0.1825 Z= 0.0000 Tot= 0.1932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0507 YY= -43.2679 ZZ= -42.2886 XY= 0.7999 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1816 YY= -0.3988 ZZ= 0.5805 XY= 0.7999 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2278 YYY= -0.2716 ZZZ= 0.0000 XYY= -2.8328 XXY= 1.4756 XXZ= -0.0000 XZZ= 0.2946 YZZ= -2.1351 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.5134 YYYY= -514.3726 ZZZZ= -292.1260 XXXY= 1.2699 XXXZ= 0.0000 YYYX= 11.0772 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5574 XXZZ= -66.5385 YYZZ= -127.1725 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.9970 N-N= 2.977323844278D+02 E-N=-1.226166738075D+03 KE= 2.700079041421D+02 Symmetry A' KE= 1.564922813347D+02 Symmetry A" KE= 1.135156228074D+02 B after Tr= 0.001119 -0.006615 -0.014397 Rot= 1.000000 0.000057 0.000000 0.000004 Ang= 0.01 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,5,B5,4,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,5,B12,4,A11,3,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52388078 B2=1.33964514 B3=1.52388078 B4=1.54689235 B5=1.54465557 B6=1.54689235 B7=1.09703907 B8=1.09569052 B9=1.09882043 B10=1.09654084 B11=1.09569052 B12=1.09703907 B13=1.09713503 B14=1.0879327 B15=1.0879327 B16=1.09713503 A1=94.5853958 A2=94.5853958 A3=119.49139537 A4=104.02918077 A5=119.49139537 A6=110.31432264 A7=112.92053295 A8=109.44560318 A9=113.20704321 A10=112.92053295 A11=110.31432264 A12=115.24264431 A13=133.57019833 A14=133.57019833 A15=115.24264431 D1=0. D2=-105.94496647 D3=116.88944064 D4=105.94496647 D5=0.88617015 D6=120.86774118 D7=79.31798775 D8=-161.41725872 D9=-120.86774118 D10=-0.88617015 D11=115.54971588 D12=-179.62394754 D13=179.62394754 D14=-115.54971588 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C7H10\AVANAARTSEN\06-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H10\\0,1\C,-0.00 66079464,-0.0088053911,0.0268263078\C,-0.0027681179,0.0333050371,1.550 120304\C,1.3328517502,0.0333050368,1.6538925399\C,1.5719326551,-0.0088 053915,0.1494724975\C,2.0539376033,-1.32318895,-0.5085115616\C,0.90332 96356,-1.7070412121,-1.4649212954\C,-0.3811965577,-1.3231889495,-0.697 7115897\H,-0.6266209768,-2.1040897553,0.0326687885\H,-1.2475078555,-1. 2136660472,-1.3595629231\H,0.9746180187,-1.1066560973,-2.3824516905\H, 0.926904017,-2.7605037392,-1.7683397602\H,3.0120816054,-1.2136660481,- 1.0286101327\H,2.1836025613,-2.1040897559,0.2510117369\H,2.0699619782, 0.8741969948,-0.2700258497\H,2.0194030313,0.0499850125,2.4976737203\H, -0.8114101649,0.0499850131,2.2777310392\H,-0.4338649978,0.8741969954,- 0.4645630304\\Version=ES64L-G16RevB.01\State=1-A'\HF=-272.7033839\RMSD =8.431e-09\RMSF=2.912e-05\Dipole=0.0057535,-0.0162415,-0.0740515\Quadr upole=0.430636,-0.7092888,0.2786528,0.0264606,0.0118802,-0.3405666\PG= CS [SG(C1H2),X(C6H8)]\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 51.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:05:59 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610418/Gau-6958.chk" ----- C7H10 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0066079464,-0.0088053911,0.0268263078 C,0,-0.0027681179,0.0333050371,1.550120304 C,0,1.3328517502,0.0333050368,1.6538925399 C,0,1.5719326551,-0.0088053915,0.1494724975 C,0,2.0539376033,-1.32318895,-0.5085115616 C,0,0.9033296356,-1.7070412121,-1.4649212954 C,0,-0.3811965577,-1.3231889495,-0.6977115897 H,0,-0.6266209768,-2.1040897553,0.0326687885 H,0,-1.2475078555,-1.2136660472,-1.3595629231 H,0,0.9746180187,-1.1066560973,-2.3824516905 H,0,0.926904017,-2.7605037392,-1.7683397602 H,0,3.0120816054,-1.2136660481,-1.0286101327 H,0,2.1836025613,-2.1040897559,0.2510117369 H,0,2.0699619782,0.8741969948,-0.2700258497 H,0,2.0194030313,0.0499850125,2.4976737203 H,0,-0.8114101649,0.0499850131,2.2777310392 H,0,-0.4338649978,0.8741969954,-0.4645630304 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5833 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5469 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5239 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5469 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5447 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.097 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.5447 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0988 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.097 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.4146 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.4914 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 115.2426 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 106.1236 calculate D2E/DX2 analytically ! ! A5 A(4,1,17) 115.0212 calculate D2E/DX2 analytically ! ! A6 A(7,1,17) 112.3195 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 94.5854 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 131.8432 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 133.5702 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 94.5854 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 133.5702 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 131.8432 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 85.4146 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 106.1236 calculate D2E/DX2 analytically ! ! A15 A(1,4,14) 115.0212 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.4914 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 115.2426 calculate D2E/DX2 analytically ! ! A18 A(5,4,14) 112.3195 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 104.0292 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 112.9205 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.3143 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 112.4774 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.8665 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 107.2434 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 104.4871 calculate D2E/DX2 analytically ! ! A26 A(5,6,10) 109.4456 calculate D2E/DX2 analytically ! ! A27 A(5,6,11) 113.207 calculate D2E/DX2 analytically ! ! A28 A(7,6,10) 109.4456 calculate D2E/DX2 analytically ! ! A29 A(7,6,11) 113.207 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 107.0064 calculate D2E/DX2 analytically ! ! A31 A(1,7,6) 104.0292 calculate D2E/DX2 analytically ! ! A32 A(1,7,8) 110.3143 calculate D2E/DX2 analytically ! ! A33 A(1,7,9) 112.9205 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 109.8665 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 112.4774 calculate D2E/DX2 analytically ! ! A36 A(8,7,9) 107.2434 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) -179.6343 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 105.945 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,16) -73.6893 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -115.5497 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) 64.816 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) 119.4005 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,14) -115.766 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,3) -119.4005 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,14) 124.8336 calculate D2E/DX2 analytically ! ! D13 D(17,1,4,3) 115.766 calculate D2E/DX2 analytically ! ! D14 D(17,1,4,5) -124.8336 calculate D2E/DX2 analytically ! ! D15 D(17,1,4,14) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,6) -116.8894 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,8) 0.8862 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,9) 120.8677 calculate D2E/DX2 analytically ! ! D19 D(4,1,7,6) -22.9966 calculate D2E/DX2 analytically ! ! D20 D(4,1,7,8) 94.779 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) -145.2394 calculate D2E/DX2 analytically ! ! D22 D(17,1,7,6) 103.4878 calculate D2E/DX2 analytically ! ! D23 D(17,1,7,8) -138.7366 calculate D2E/DX2 analytically ! ! D24 D(17,1,7,9) -18.755 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,15) -179.6239 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,4) 179.6239 calculate D2E/DX2 analytically ! ! D28 D(16,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -105.945 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,14) 115.5497 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,1) 179.6343 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,5) 73.6893 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,14) -64.816 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 22.9966 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,12) 145.2394 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,13) -94.779 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 116.8894 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,12) -120.8677 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) -0.8862 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -103.4878 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,12) 18.755 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 138.7366 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) -37.8026 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) 79.318 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,11) -161.4173 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,7) -160.3376 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,10) -43.217 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,11) 76.0477 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,7) 80.2819 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,10) -162.5975 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,11) -43.3327 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,1) 37.8026 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,8) -80.2819 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,9) 160.3376 calculate D2E/DX2 analytically ! ! D56 D(10,6,7,1) -79.318 calculate D2E/DX2 analytically ! ! D57 D(10,6,7,8) 162.5975 calculate D2E/DX2 analytically ! ! D58 D(10,6,7,9) 43.217 calculate D2E/DX2 analytically ! ! D59 D(11,6,7,1) 161.4173 calculate D2E/DX2 analytically ! ! D60 D(11,6,7,8) 43.3327 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,9) -76.0477 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 -0.006608 -0.008805 0.026826 2 6 0 -0.002768 0.033305 1.550120 3 6 0 1.332852 0.033305 1.653893 4 6 0 1.571933 -0.008805 0.149472 5 6 0 2.053938 -1.323189 -0.508512 6 6 0 0.903330 -1.707041 -1.464921 7 6 0 -0.381197 -1.323189 -0.697712 8 1 0 -0.626621 -2.104090 0.032669 9 1 0 -1.247508 -1.213666 -1.359563 10 1 0 0.974618 -1.106656 -2.382452 11 1 0 0.926904 -2.760504 -1.768340 12 1 0 3.012082 -1.213666 -1.028610 13 1 0 2.183603 -2.104090 0.251012 14 1 0 2.069962 0.874197 -0.270026 15 1 0 2.019403 0.049985 2.497674 16 1 0 -0.811410 0.049985 2.277731 17 1 0 -0.433865 0.874197 -0.464563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523881 0.000000 3 C 2.107907 1.339645 0.000000 4 C 1.583298 2.107907 1.523881 0.000000 5 C 2.502007 3.210620 2.652552 1.546892 0.000000 6 C 2.436658 3.597262 3.597262 2.436658 1.544656 7 C 1.546892 2.652552 3.210620 2.502007 2.442473 8 H 2.185101 2.694496 3.322101 3.039325 2.843954 9 H 2.216663 3.401554 4.158618 3.417327 3.411133 10 H 2.823597 4.209503 4.209503 2.823597 2.173354 11 H 3.415539 4.436421 4.436421 3.415539 2.218839 12 H 3.417327 4.158618 3.401554 2.216663 1.095691 13 H 3.039325 3.322101 2.694496 2.185101 1.097039 14 H 2.275952 2.883789 2.225285 1.097135 2.210348 15 H 3.195820 2.233229 1.087933 2.391179 3.305140 16 H 2.391179 1.087933 2.233229 3.195820 4.225988 17 H 1.097135 2.225285 2.883789 2.275952 3.319578 6 7 8 9 10 6 C 0.000000 7 C 1.544656 0.000000 8 H 2.177423 1.097039 0.000000 9 H 2.209213 1.095691 1.765408 0.000000 10 H 1.098820 2.173354 3.064579 2.448591 0.000000 11 H 1.096541 2.218839 2.467377 2.699606 1.764829 12 H 2.209213 3.411133 3.893498 4.272427 2.448591 13 H 2.177423 2.843954 2.818693 3.893498 3.064579 14 H 3.074345 3.319578 4.029066 4.068399 3.096111 15 H 4.476038 4.225988 4.209243 5.210355 5.122989 16 H 4.476038 3.305140 3.116808 3.875165 5.122989 17 H 3.074345 2.210348 3.025655 2.412926 3.096111 11 12 13 14 15 11 H 0.000000 12 H 2.699606 0.000000 13 H 2.467377 1.765408 0.000000 14 H 4.094212 2.412926 3.025655 0.000000 15 H 5.224105 3.875165 3.116808 2.888259 0.000000 16 H 5.224105 5.210355 4.209243 3.933535 2.839345 17 H 4.094212 4.068399 4.029066 2.511373 3.933535 16 17 16 H 0.000000 17 H 2.888259 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.532098 -0.383888 0.791649 2 6 0 -0.225854 -1.700276 0.669823 3 6 0 -0.225854 -1.700276 -0.669823 4 6 0 0.532098 -0.383888 -0.791649 5 6 0 -0.225854 0.894329 -1.221237 6 6 0 -0.101145 1.831873 0.000000 7 6 0 -0.225854 0.894329 1.221237 8 1 0 -1.282176 0.665648 1.409346 9 1 0 0.177409 1.342362 2.136213 10 1 0 0.891795 2.302488 0.000000 11 1 0 -0.840057 2.642065 0.000000 12 1 0 0.177409 1.342362 -2.136213 13 1 0 -1.282176 0.665648 -1.409346 14 1 0 1.523641 -0.456121 -1.255686 15 1 0 -0.623646 -2.380779 -1.419672 16 1 0 -0.623646 -2.380779 1.419672 17 1 0 1.523641 -0.456121 1.255686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9684737 2.7962138 2.0788028 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.7323844278 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.57D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610418/Gau-6958.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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.703383863 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 125 NOA= 26 NOB= 26 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=46548595. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 7.80D-15 3.03D-09 XBig12= 6.39D+01 5.03D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.80D-15 3.03D-09 XBig12= 1.67D+01 1.47D+00. 33 vectors produced by pass 2 Test12= 7.80D-15 3.03D-09 XBig12= 3.27D-01 9.98D-02. 33 vectors produced by pass 3 Test12= 7.80D-15 3.03D-09 XBig12= 1.48D-03 5.20D-03. 33 vectors produced by pass 4 Test12= 7.80D-15 3.03D-09 XBig12= 3.75D-06 2.14D-04. 28 vectors produced by pass 5 Test12= 7.80D-15 3.03D-09 XBig12= 4.12D-09 9.64D-06. 4 vectors produced by pass 6 Test12= 7.80D-15 3.03D-09 XBig12= 4.34D-12 2.74D-07. 1 vectors produced by pass 7 Test12= 7.80D-15 3.03D-09 XBig12= 3.74D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 198 with 33 vectors. Isotropic polarizability for W= 0.000000 65.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18265 -10.18250 -10.17990 -10.17906 -10.17642 Alpha occ. eigenvalues -- -10.17425 -10.17424 -0.86340 -0.77292 -0.70370 Alpha occ. eigenvalues -- -0.64052 -0.58962 -0.56507 -0.49875 -0.49578 Alpha occ. eigenvalues -- -0.46460 -0.43494 -0.40111 -0.39065 -0.33918 Alpha occ. eigenvalues -- -0.33553 -0.32773 -0.31883 -0.29864 -0.29280 Alpha occ. eigenvalues -- -0.23809 Alpha virt. eigenvalues -- 0.02344 0.09425 0.10563 0.14067 0.14830 Alpha virt. eigenvalues -- 0.15867 0.16044 0.17437 0.17720 0.17985 Alpha virt. eigenvalues -- 0.19584 0.20089 0.20943 0.24375 0.25932 Alpha virt. eigenvalues -- 0.28244 0.30918 0.33770 0.46337 0.50470 Alpha virt. eigenvalues -- 0.52343 0.54114 0.55074 0.56238 0.59799 Alpha virt. eigenvalues -- 0.61799 0.62378 0.64099 0.64365 0.65924 Alpha virt. eigenvalues -- 0.66607 0.67880 0.72960 0.75186 0.75906 Alpha virt. eigenvalues -- 0.81390 0.82757 0.84864 0.85572 0.86619 Alpha virt. eigenvalues -- 0.89126 0.89161 0.89489 0.91676 0.91684 Alpha virt. eigenvalues -- 0.95230 0.95272 0.96996 1.03255 1.08483 Alpha virt. eigenvalues -- 1.09463 1.18310 1.24971 1.30694 1.44547 Alpha virt. eigenvalues -- 1.50260 1.55148 1.56641 1.63321 1.65618 Alpha virt. eigenvalues -- 1.69885 1.72191 1.79052 1.81063 1.83615 Alpha virt. eigenvalues -- 1.87140 1.95493 1.98531 2.02139 2.04059 Alpha virt. eigenvalues -- 2.05809 2.07193 2.08310 2.10383 2.18719 Alpha virt. eigenvalues -- 2.24834 2.27106 2.32641 2.33780 2.37788 Alpha virt. eigenvalues -- 2.40311 2.44051 2.45433 2.51508 2.56399 Alpha virt. eigenvalues -- 2.63204 2.64131 2.66036 2.67235 2.82615 Alpha virt. eigenvalues -- 2.89331 2.94205 4.10650 4.21652 4.25414 Alpha virt. eigenvalues -- 4.38461 4.46607 4.57980 4.77892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092722 0.354679 -0.108652 0.332797 -0.058796 -0.064261 2 C 0.354679 4.920414 0.698474 -0.108652 -0.008191 0.002868 3 C -0.108652 0.698474 4.920414 0.354679 -0.021407 0.002868 4 C 0.332797 -0.108652 0.354679 5.092722 0.353056 -0.064261 5 C -0.058796 -0.008191 -0.021407 0.353056 5.052838 0.380956 6 C -0.064261 0.002868 0.002868 -0.064261 0.380956 5.019036 7 C 0.353056 -0.021407 -0.008191 -0.058796 -0.059813 0.380956 8 H -0.040586 -0.005360 0.002356 0.000759 -0.000297 -0.038431 9 H -0.026121 0.002345 0.000100 0.004311 0.004629 -0.030295 10 H -0.001401 -0.000005 -0.000005 -0.001401 -0.038303 0.375000 11 H 0.005579 -0.000330 -0.000330 0.005579 -0.029857 0.365619 12 H 0.004311 0.000100 0.002345 -0.026121 0.361764 -0.030295 13 H 0.000759 0.002356 -0.005360 -0.040586 0.375165 -0.038431 14 H -0.025834 0.001005 -0.029482 0.349192 -0.041121 0.002163 15 H 0.015516 -0.052898 0.353478 -0.047972 0.000231 -0.000114 16 H -0.047972 0.353478 -0.052898 0.015516 -0.000550 -0.000114 17 H 0.349192 -0.029482 0.001005 -0.025834 0.003310 0.002163 7 8 9 10 11 12 1 C 0.353056 -0.040586 -0.026121 -0.001401 0.005579 0.004311 2 C -0.021407 -0.005360 0.002345 -0.000005 -0.000330 0.000100 3 C -0.008191 0.002356 0.000100 -0.000005 -0.000330 0.002345 4 C -0.058796 0.000759 0.004311 -0.001401 0.005579 -0.026121 5 C -0.059813 -0.000297 0.004629 -0.038303 -0.029857 0.361764 6 C 0.380956 -0.038431 -0.030295 0.375000 0.365619 -0.030295 7 C 5.052838 0.375165 0.361764 -0.038303 -0.029857 0.004629 8 H 0.375165 0.597743 -0.036249 0.005396 -0.006123 -0.000024 9 H 0.361764 -0.036249 0.598481 -0.006198 0.001229 -0.000169 10 H -0.038303 0.005396 -0.006198 0.608392 -0.037502 -0.006198 11 H -0.029857 -0.006123 0.001229 -0.037502 0.599160 0.001229 12 H 0.004629 -0.000024 -0.000169 -0.006198 0.001229 0.598481 13 H -0.000297 0.002452 -0.000024 0.005396 -0.006123 -0.036249 14 H 0.003310 -0.000065 -0.000058 0.000727 -0.000218 -0.006476 15 H -0.000550 -0.000054 0.000011 -0.000001 0.000003 0.000005 16 H 0.000231 0.000920 0.000005 -0.000001 0.000003 0.000011 17 H -0.041121 0.004861 -0.006476 0.000727 -0.000218 -0.000058 13 14 15 16 17 1 C 0.000759 -0.025834 0.015516 -0.047972 0.349192 2 C 0.002356 0.001005 -0.052898 0.353478 -0.029482 3 C -0.005360 -0.029482 0.353478 -0.052898 0.001005 4 C -0.040586 0.349192 -0.047972 0.015516 -0.025834 5 C 0.375165 -0.041121 0.000231 -0.000550 0.003310 6 C -0.038431 0.002163 -0.000114 -0.000114 0.002163 7 C -0.000297 0.003310 -0.000550 0.000231 -0.041121 8 H 0.002452 -0.000065 -0.000054 0.000920 0.004861 9 H -0.000024 -0.000058 0.000011 0.000005 -0.006476 10 H 0.005396 0.000727 -0.000001 -0.000001 0.000727 11 H -0.006123 -0.000218 0.000003 0.000003 -0.000218 12 H -0.036249 -0.006476 0.000005 0.000011 -0.000058 13 H 0.597743 0.004861 0.000920 -0.000054 -0.000065 14 H 0.004861 0.615304 0.000514 -0.000576 -0.002215 15 H 0.000920 0.000514 0.615695 -0.002779 -0.000576 16 H -0.000054 -0.000576 -0.002779 0.615695 0.000514 17 H -0.000065 -0.002215 -0.000576 0.000514 0.615304 Mulliken charges: 1 1 C -0.134989 2 C -0.109395 3 C -0.109395 4 C -0.134989 5 C -0.273614 6 C -0.265427 7 C -0.273614 8 H 0.137537 9 H 0.132716 10 H 0.133679 11 H 0.132158 12 H 0.132716 13 H 0.137537 14 H 0.128969 15 H 0.118570 16 H 0.118570 17 H 0.128969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006020 2 C 0.009176 3 C 0.009176 4 C -0.006020 5 C -0.003361 6 C 0.000411 7 C -0.003361 APT charges: 1 1 C 0.066625 2 C -0.015533 3 C -0.015533 4 C 0.066625 5 C 0.083585 6 C 0.124678 7 C 0.083585 8 H -0.040934 9 H -0.052388 10 H -0.050534 11 H -0.047548 12 H -0.052388 13 H -0.040934 14 H -0.066293 15 H 0.011641 16 H 0.011641 17 H -0.066293 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000331 2 C -0.003892 3 C -0.003892 4 C 0.000331 5 C -0.009737 6 C 0.026596 7 C -0.009737 Electronic spatial extent (au): = 669.6921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0635 Y= 0.1825 Z= -0.0000 Tot= 0.1932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0507 YY= -43.2679 ZZ= -42.2886 XY= 0.7999 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1816 YY= -0.3988 ZZ= 0.5805 XY= 0.7999 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2278 YYY= -0.2716 ZZZ= -0.0000 XYY= -2.8328 XXY= 1.4756 XXZ= 0.0000 XZZ= 0.2946 YZZ= -2.1351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.5134 YYYY= -514.3725 ZZZZ= -292.1259 XXXY= 1.2699 XXXZ= 0.0000 YYYX= 11.0772 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -104.5573 XXZZ= -66.5385 YYZZ= -127.1725 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 4.9970 N-N= 2.977323844278D+02 E-N=-1.226166745941D+03 KE= 2.700079061253D+02 Symmetry A' KE= 1.564922822898D+02 Symmetry A" KE= 1.135156238355D+02 Exact polarizability: 54.678 4.056 70.961 -0.000 -0.000 71.853 Approx polarizability: 82.216 6.708 91.183 0.000 -0.000 112.336 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 --- -6.9745 -0.0005 -0.0005 -0.0003 6.8380 7.1331 Low frequencies --- 165.9286 191.7009 366.7354 Diagonal vibrational polarizability: 2.3913533 1.3217247 1.1233768 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 -- 165.9284 191.7008 366.7353 Red. masses -- 2.3005 1.9188 2.1224 Frc consts -- 0.0373 0.0415 0.1682 IR Inten -- 0.0054 0.0535 1.4872 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.03 -0.07 0.02 0.00 0.13 0.01 0.01 2 6 0.15 -0.04 0.08 0.07 -0.05 0.00 -0.04 0.13 -0.00 3 6 -0.15 0.04 0.08 0.07 -0.05 -0.00 -0.04 0.13 0.00 4 6 -0.07 -0.01 -0.03 -0.07 0.02 -0.00 0.13 0.01 -0.01 5 6 0.11 0.09 -0.06 -0.10 0.02 0.04 -0.06 -0.09 0.05 6 6 -0.00 -0.00 0.03 0.19 0.03 0.00 0.02 -0.07 0.00 7 6 -0.11 -0.09 -0.06 -0.10 0.02 -0.04 -0.06 -0.09 -0.05 8 1 -0.12 -0.21 -0.27 -0.15 0.06 -0.28 -0.06 -0.25 -0.27 9 1 -0.32 -0.11 0.05 -0.26 -0.05 0.06 -0.30 -0.08 0.05 10 1 -0.00 0.00 0.16 0.34 -0.29 0.00 0.07 -0.18 0.00 11 1 -0.00 -0.00 0.02 0.44 0.25 0.00 0.09 -0.01 0.00 12 1 0.32 0.11 0.05 -0.26 -0.05 -0.06 -0.30 -0.08 -0.05 13 1 0.12 0.21 -0.27 -0.15 0.06 0.28 -0.06 -0.25 0.27 14 1 -0.10 -0.18 -0.07 -0.05 0.11 0.01 0.09 0.02 -0.10 15 1 -0.34 0.09 0.13 0.16 -0.11 0.00 -0.30 0.29 -0.01 16 1 0.34 -0.09 0.13 0.16 -0.11 -0.00 -0.30 0.29 0.01 17 1 0.10 0.18 -0.07 -0.05 0.11 -0.01 0.09 0.02 0.10 4 5 6 A" A' A" Frequencies -- 446.8611 534.3730 638.9296 Red. masses -- 2.6253 1.9610 3.3450 Frc consts -- 0.3089 0.3299 0.8045 IR Inten -- 1.6691 1.0169 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.13 0.03 -0.05 -0.03 0.07 -0.12 0.11 2 6 -0.10 0.16 0.06 -0.02 -0.06 0.00 -0.11 -0.06 0.08 3 6 0.10 -0.16 0.06 -0.02 -0.06 -0.00 0.11 0.06 0.08 4 6 -0.02 -0.05 -0.13 0.03 -0.05 0.03 -0.07 0.12 0.11 5 6 0.01 0.08 0.00 0.04 0.02 0.12 -0.13 0.13 -0.13 6 6 0.00 0.00 0.11 0.00 0.19 -0.00 -0.00 0.00 -0.07 7 6 -0.01 -0.08 0.00 0.04 0.02 -0.12 0.13 -0.13 -0.13 8 1 -0.01 -0.18 -0.09 -0.00 -0.03 -0.39 0.11 -0.23 -0.34 9 1 -0.09 -0.17 0.08 -0.20 -0.10 0.04 -0.15 -0.06 -0.04 10 1 -0.00 0.00 0.17 -0.18 0.57 -0.00 -0.00 0.00 -0.21 11 1 -0.00 -0.00 0.14 -0.33 -0.11 -0.00 -0.00 -0.00 0.23 12 1 0.09 0.17 0.08 -0.20 -0.10 -0.04 0.15 0.06 -0.04 13 1 0.01 0.18 -0.09 -0.00 -0.03 0.39 -0.11 0.23 -0.34 14 1 -0.04 0.01 -0.19 0.01 -0.06 -0.00 -0.08 0.26 0.06 15 1 0.27 -0.41 0.19 -0.05 -0.05 -0.00 0.21 0.11 -0.02 16 1 -0.27 0.41 0.19 -0.05 -0.05 0.00 -0.21 -0.11 -0.02 17 1 0.04 -0.01 -0.19 0.01 -0.06 0.00 0.08 -0.26 0.06 7 8 9 A' A" A' Frequencies -- 754.5115 779.3387 820.9341 Red. masses -- 1.4607 2.0505 2.0994 Frc consts -- 0.4899 0.7338 0.8336 IR Inten -- 34.6155 4.6092 5.3844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.13 0.05 0.06 0.09 -0.05 0.16 2 6 -0.06 0.09 -0.00 -0.00 0.05 -0.09 -0.05 -0.01 -0.01 3 6 -0.06 0.09 0.00 0.00 -0.05 -0.09 -0.05 -0.01 0.01 4 6 -0.03 0.03 0.02 -0.13 -0.05 0.06 0.09 -0.05 -0.16 5 6 0.04 -0.05 0.00 -0.03 -0.10 0.07 -0.03 0.08 -0.06 6 6 0.03 -0.05 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 7 6 0.04 -0.05 -0.00 0.03 0.10 0.07 -0.03 0.08 0.06 8 1 0.03 -0.10 -0.13 0.00 -0.13 -0.33 -0.02 -0.03 -0.05 9 1 -0.08 -0.07 0.06 -0.41 0.17 0.22 -0.21 0.27 0.05 10 1 -0.05 0.10 0.00 -0.00 0.00 -0.14 0.01 -0.06 0.00 11 1 -0.10 -0.18 0.00 -0.00 -0.00 -0.07 0.05 0.08 -0.00 12 1 -0.08 -0.07 -0.06 0.41 -0.17 0.22 -0.21 0.27 -0.05 13 1 0.03 -0.10 0.13 -0.00 0.13 -0.33 -0.02 -0.03 0.05 14 1 -0.01 -0.09 0.09 -0.19 0.02 -0.09 -0.03 -0.24 -0.38 15 1 0.58 -0.24 -0.03 0.09 -0.04 -0.13 0.19 -0.26 0.10 16 1 0.58 -0.24 0.03 -0.09 0.04 -0.13 0.19 -0.26 -0.10 17 1 -0.01 -0.09 -0.09 0.19 -0.02 -0.09 -0.03 -0.24 0.38 10 11 12 A' A" A' Frequencies -- 861.1170 897.2159 903.8799 Red. masses -- 2.0022 2.1519 2.3665 Frc consts -- 0.8748 1.0206 1.1391 IR Inten -- 9.9284 0.3525 2.4864 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.09 -0.03 -0.02 0.08 0.05 -0.00 -0.07 2 6 -0.05 -0.01 0.00 0.06 0.17 -0.09 -0.04 -0.03 0.00 3 6 -0.05 -0.01 -0.00 -0.06 -0.17 -0.09 -0.04 -0.03 -0.00 4 6 0.07 -0.02 0.09 0.03 0.02 0.08 0.05 -0.00 0.07 5 6 -0.02 0.03 0.14 -0.04 0.05 -0.03 -0.01 -0.04 -0.17 6 6 -0.12 0.04 -0.00 -0.00 -0.00 -0.00 -0.04 0.21 -0.00 7 6 -0.02 0.03 -0.14 0.04 -0.05 -0.03 -0.01 -0.04 0.17 8 1 0.06 -0.08 0.15 0.02 0.03 -0.06 0.02 -0.26 0.08 9 1 0.18 0.10 -0.26 0.02 -0.05 -0.03 -0.10 -0.24 0.31 10 1 0.13 -0.46 0.00 0.00 -0.00 -0.08 0.10 -0.07 -0.00 11 1 0.29 0.41 -0.00 0.00 -0.00 0.20 0.20 0.43 -0.00 12 1 0.18 0.10 0.26 -0.02 0.05 -0.03 -0.10 -0.24 -0.31 13 1 0.06 -0.08 -0.15 -0.02 -0.03 -0.06 0.02 -0.26 -0.08 14 1 0.03 -0.06 0.01 0.16 0.15 0.33 0.13 -0.05 0.23 15 1 0.23 -0.12 -0.05 -0.44 -0.20 0.15 0.05 -0.05 -0.03 16 1 0.23 -0.12 0.05 0.44 0.20 0.15 0.05 -0.05 0.03 17 1 0.03 -0.06 -0.01 -0.16 -0.15 0.33 0.13 -0.05 -0.23 13 14 15 A" A" A' Frequencies -- 920.4707 953.6495 957.4472 Red. masses -- 1.7382 1.5524 1.8941 Frc consts -- 0.8677 0.8318 1.0230 IR Inten -- 0.4388 0.0636 0.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.06 -0.04 0.00 0.03 -0.04 -0.06 0.07 2 6 0.02 0.03 -0.03 0.14 -0.04 -0.02 0.06 0.08 -0.00 3 6 -0.02 -0.03 -0.03 -0.14 0.04 -0.02 0.06 0.08 0.00 4 6 -0.10 0.03 0.06 0.04 -0.00 0.03 -0.04 -0.06 -0.07 5 6 0.08 0.07 0.02 -0.03 0.01 -0.02 -0.03 -0.09 0.03 6 6 0.00 -0.00 -0.11 -0.00 0.00 0.01 0.00 0.15 0.00 7 6 -0.08 -0.07 0.02 0.03 -0.01 -0.02 -0.03 -0.09 -0.03 8 1 0.02 -0.19 0.38 -0.00 0.08 -0.08 -0.03 0.09 0.17 9 1 0.13 0.19 -0.20 0.00 -0.04 0.01 0.25 -0.31 -0.04 10 1 -0.00 0.00 0.29 0.00 0.00 -0.10 0.04 0.07 0.00 11 1 -0.00 -0.00 -0.37 0.00 0.00 0.20 0.04 0.18 0.00 12 1 -0.13 -0.19 -0.20 -0.00 0.04 0.01 0.25 -0.31 0.04 13 1 -0.02 0.19 0.38 0.00 -0.08 -0.08 -0.03 0.09 -0.17 14 1 -0.13 0.05 -0.03 0.04 -0.05 0.05 -0.20 -0.13 -0.38 15 1 0.17 -0.17 -0.01 0.52 -0.40 0.03 0.12 0.14 -0.07 16 1 -0.17 0.17 -0.01 -0.52 0.40 0.03 0.12 0.14 0.07 17 1 0.13 -0.05 -0.03 -0.04 0.05 0.05 -0.20 -0.13 0.38 16 17 18 A" A' A" Frequencies -- 986.1574 1049.6573 1053.9160 Red. masses -- 1.8941 1.3353 1.8721 Frc consts -- 1.0853 0.8668 1.2251 IR Inten -- 0.5491 0.0023 2.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 0.06 0.01 0.08 0.05 -0.02 0.13 0.04 2 6 -0.03 0.01 -0.03 -0.02 -0.01 -0.03 -0.01 0.01 -0.01 3 6 0.03 -0.01 -0.03 -0.02 -0.01 0.03 0.01 -0.01 -0.01 4 6 -0.05 -0.11 0.06 0.01 0.08 -0.05 0.02 -0.13 0.04 5 6 -0.00 -0.01 -0.11 0.02 -0.06 0.03 -0.04 0.10 0.05 6 6 -0.00 -0.00 0.14 0.00 0.03 0.00 0.00 0.00 -0.11 7 6 0.00 0.01 -0.11 0.02 -0.06 -0.03 0.04 -0.10 0.05 8 1 0.04 0.02 0.10 0.04 -0.06 0.06 0.03 -0.10 0.02 9 1 0.13 0.17 -0.25 0.11 -0.13 -0.04 0.09 -0.36 0.15 10 1 -0.00 -0.00 0.35 0.02 -0.01 0.00 0.00 -0.00 -0.33 11 1 -0.00 -0.00 0.52 0.02 0.05 0.00 0.00 0.00 -0.22 12 1 -0.13 -0.17 -0.25 0.11 -0.13 0.04 -0.09 0.36 0.15 13 1 -0.04 -0.02 0.10 0.04 -0.06 -0.06 -0.03 0.10 0.02 14 1 -0.06 -0.30 0.05 0.02 0.24 -0.05 0.02 -0.40 0.08 15 1 0.06 0.14 -0.17 -0.18 -0.39 0.45 0.05 0.13 -0.15 16 1 -0.06 -0.14 -0.17 -0.18 -0.39 -0.45 -0.05 -0.13 -0.15 17 1 0.06 0.30 0.05 0.02 0.24 0.05 -0.02 0.40 0.08 19 20 21 A' A' A" Frequencies -- 1095.2364 1136.6412 1165.1161 Red. masses -- 2.0682 1.7434 1.3226 Frc consts -- 1.4617 1.3271 1.0578 IR Inten -- 1.5070 0.5760 0.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.08 0.02 -0.13 0.01 0.05 -0.07 0.03 2 6 -0.07 -0.04 0.01 0.03 0.09 -0.02 -0.03 0.02 -0.01 3 6 -0.07 -0.04 -0.01 0.03 0.09 0.02 0.03 -0.02 -0.01 4 6 0.12 0.03 0.08 0.02 -0.13 -0.01 -0.05 0.07 0.03 5 6 -0.11 0.00 -0.03 -0.08 0.01 0.00 0.06 0.01 0.01 6 6 0.12 -0.02 0.00 0.04 0.02 0.00 -0.00 0.00 -0.01 7 6 -0.11 0.00 0.03 -0.08 0.01 -0.00 -0.06 -0.01 0.01 8 1 -0.15 0.30 0.17 -0.10 0.20 0.10 -0.16 0.44 -0.02 9 1 0.18 -0.15 -0.03 0.04 0.08 -0.08 0.09 -0.13 -0.00 10 1 -0.05 0.31 -0.00 -0.02 0.14 0.00 -0.00 -0.00 -0.37 11 1 -0.17 -0.29 0.00 -0.05 -0.06 -0.00 0.00 0.00 0.26 12 1 0.18 -0.15 0.03 0.04 0.08 0.08 -0.09 0.13 -0.00 13 1 -0.15 0.30 -0.17 -0.10 0.20 -0.10 0.16 -0.44 -0.02 14 1 -0.03 0.22 -0.26 0.24 -0.06 0.46 -0.18 -0.25 -0.20 15 1 0.14 -0.06 -0.10 -0.04 -0.15 0.28 -0.02 -0.05 0.04 16 1 0.14 -0.06 0.10 -0.04 -0.15 -0.28 0.02 0.05 0.04 17 1 -0.03 0.22 0.26 0.24 -0.06 -0.46 0.18 0.25 -0.20 22 23 24 A' A" A" Frequencies -- 1181.7657 1195.9812 1243.1682 Red. masses -- 1.6654 1.4350 1.4453 Frc consts -- 1.3703 1.2094 1.3161 IR Inten -- 0.6940 0.0148 1.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.14 -0.08 0.02 -0.01 0.08 0.03 -0.08 2 6 -0.05 -0.04 0.04 -0.01 -0.01 -0.00 0.02 0.01 0.04 3 6 -0.05 -0.04 -0.04 0.01 0.01 -0.00 -0.02 -0.01 0.04 4 6 0.01 0.00 -0.14 0.08 -0.02 -0.01 -0.08 -0.03 -0.08 5 6 0.00 -0.05 0.02 -0.01 0.06 0.06 0.04 0.03 0.04 6 6 0.01 0.05 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.03 7 6 0.00 -0.05 -0.02 0.01 -0.06 0.06 -0.04 -0.03 0.04 8 1 0.01 0.00 0.08 0.00 -0.09 0.02 -0.08 0.14 0.03 9 1 0.03 0.11 -0.11 -0.17 0.44 -0.10 -0.01 0.12 -0.05 10 1 0.02 0.05 0.00 -0.00 0.00 -0.14 0.00 -0.00 -0.32 11 1 0.01 0.05 0.00 0.00 -0.00 0.54 -0.00 -0.00 0.32 12 1 0.03 0.11 0.11 0.17 -0.44 -0.10 0.01 -0.12 -0.05 13 1 0.01 0.00 -0.08 -0.00 0.09 0.02 0.08 -0.14 0.03 14 1 0.23 0.40 0.26 -0.04 -0.06 -0.26 0.17 0.21 0.43 15 1 0.15 0.14 -0.33 -0.09 -0.01 0.06 0.13 0.15 -0.18 16 1 0.15 0.14 0.33 0.09 0.01 0.06 -0.13 -0.15 -0.18 17 1 0.23 0.40 -0.26 0.04 0.06 -0.26 -0.17 -0.21 0.43 25 26 27 A' A" A" Frequencies -- 1267.4067 1303.6748 1332.2891 Red. masses -- 1.3768 1.3024 1.4806 Frc consts -- 1.3031 1.3041 1.5485 IR Inten -- 3.6597 0.2242 8.2880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 -0.03 0.03 0.04 0.04 0.04 0.01 2 6 0.01 -0.02 -0.01 0.05 0.06 0.03 -0.05 -0.09 -0.04 3 6 0.01 -0.02 0.01 -0.05 -0.06 0.03 0.05 0.09 -0.04 4 6 -0.01 0.05 0.02 0.03 -0.03 0.04 -0.04 -0.04 0.01 5 6 -0.04 -0.06 0.00 0.04 -0.03 -0.02 0.05 -0.06 -0.01 6 6 0.11 0.06 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.04 7 6 -0.04 -0.06 -0.00 -0.04 0.03 -0.02 -0.05 0.06 -0.01 8 1 0.06 -0.33 0.23 -0.01 -0.04 0.06 0.05 -0.27 0.18 9 1 -0.02 0.39 -0.23 0.09 -0.25 0.06 0.07 -0.24 0.08 10 1 0.03 0.24 0.00 -0.00 0.00 0.04 -0.00 0.00 -0.22 11 1 -0.06 -0.09 0.00 0.00 0.00 0.28 0.00 0.00 0.43 12 1 -0.02 0.39 0.23 -0.09 0.25 0.06 -0.07 0.24 0.08 13 1 0.06 -0.33 -0.23 0.01 0.04 0.06 -0.05 0.27 0.18 14 1 -0.05 -0.28 0.01 -0.10 0.39 -0.32 0.00 0.11 0.08 15 1 -0.05 0.02 0.00 0.07 0.19 -0.25 -0.11 -0.22 0.33 16 1 -0.05 0.02 -0.00 -0.07 -0.19 -0.25 0.11 0.22 0.33 17 1 -0.05 -0.28 -0.01 0.10 -0.39 -0.32 -0.00 -0.11 0.08 28 29 30 A' A' A" Frequencies -- 1341.6845 1351.7599 1358.4275 Red. masses -- 1.4911 1.3990 1.5329 Frc consts -- 1.5814 1.5061 1.6666 IR Inten -- 3.1845 1.8409 4.5205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.07 0.03 0.09 0.03 0.02 0.11 0.02 2 6 0.00 0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.06 -0.02 3 6 0.00 0.02 0.01 -0.01 -0.03 0.01 0.02 0.06 -0.02 4 6 -0.01 -0.04 0.07 0.03 0.09 -0.03 -0.02 -0.11 0.02 5 6 0.05 -0.09 -0.05 0.00 -0.07 -0.00 -0.02 0.07 0.01 6 6 -0.04 0.05 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.01 7 6 0.05 -0.09 0.05 0.00 -0.07 0.00 0.02 -0.07 0.01 8 1 -0.07 0.28 -0.14 -0.14 0.46 -0.14 -0.12 0.43 -0.16 9 1 -0.16 0.45 -0.12 0.03 -0.01 -0.05 0.03 0.02 -0.04 10 1 0.00 -0.01 0.00 0.01 -0.11 -0.00 -0.00 -0.00 0.30 11 1 0.06 0.15 0.00 -0.00 0.05 0.00 0.00 0.00 -0.18 12 1 -0.16 0.45 0.12 0.03 -0.01 0.05 -0.03 -0.02 -0.04 13 1 -0.07 0.28 0.14 -0.14 0.46 0.14 0.12 -0.43 -0.16 14 1 -0.10 0.28 -0.17 0.08 -0.43 0.15 -0.04 0.35 -0.10 15 1 0.01 -0.03 0.06 -0.03 0.02 -0.04 -0.08 -0.10 0.19 16 1 0.01 -0.03 -0.06 -0.03 0.02 0.04 0.08 0.10 0.19 17 1 -0.10 0.28 0.17 0.08 -0.43 -0.15 0.04 -0.35 -0.10 31 32 33 A" A" A' Frequencies -- 1365.6477 1518.5125 1519.1244 Red. masses -- 1.3940 1.0886 1.0840 Frc consts -- 1.5318 1.4789 1.4739 IR Inten -- 0.3299 1.1918 4.2292 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 2 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 3 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 4 6 -0.02 0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 5 6 -0.03 -0.03 0.03 -0.03 0.01 -0.05 -0.02 0.00 -0.03 6 6 0.00 -0.00 -0.16 0.00 0.00 -0.00 -0.02 -0.06 -0.00 7 6 0.03 0.03 0.03 0.03 -0.01 -0.05 -0.02 0.00 0.03 8 1 -0.01 0.10 -0.09 0.06 0.20 0.46 -0.04 -0.10 -0.28 9 1 -0.01 -0.15 0.14 -0.45 -0.05 0.20 0.28 0.02 -0.13 10 1 0.00 -0.00 0.78 0.00 -0.00 0.01 -0.26 0.49 0.00 11 1 -0.00 -0.00 0.37 -0.00 -0.00 -0.02 0.42 0.36 -0.00 12 1 0.01 0.15 0.14 0.45 0.05 0.20 0.28 0.02 0.13 13 1 0.01 -0.10 -0.09 -0.06 -0.20 0.46 -0.04 -0.10 0.28 14 1 0.03 -0.17 0.13 0.00 0.01 -0.00 0.01 -0.02 0.01 15 1 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.03 0.17 0.13 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 34 35 36 A' A' A' Frequencies -- 1535.6618 1652.2745 3036.7004 Red. masses -- 1.1043 5.6918 1.0669 Frc consts -- 1.5344 9.1551 5.7967 IR Inten -- 1.0191 1.6599 30.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.01 -0.02 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.01 0.03 0.05 0.46 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.01 0.03 0.05 -0.46 -0.00 -0.00 -0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 -0.00 5 6 0.02 -0.01 0.05 -0.00 -0.01 0.00 0.01 0.01 -0.00 6 6 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.05 -0.05 -0.00 7 6 0.02 -0.01 -0.05 -0.00 -0.01 -0.00 0.01 0.01 0.00 8 1 0.05 0.15 0.37 -0.01 0.06 0.05 -0.11 -0.02 0.02 9 1 -0.36 -0.05 0.15 -0.05 -0.00 0.01 -0.03 -0.04 -0.06 10 1 -0.20 0.39 0.00 -0.00 0.01 0.00 0.82 0.37 0.00 11 1 0.33 0.26 0.00 0.01 0.01 0.00 -0.27 0.26 0.00 12 1 -0.36 -0.05 -0.15 -0.05 -0.00 -0.01 -0.03 -0.04 0.06 13 1 0.05 0.15 -0.37 -0.01 0.06 -0.05 -0.11 -0.02 -0.02 14 1 -0.00 -0.02 -0.00 -0.03 -0.15 -0.04 -0.02 0.00 0.01 15 1 0.00 0.01 0.00 -0.26 -0.43 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 -0.00 -0.26 -0.43 0.01 0.00 0.00 -0.00 17 1 -0.00 -0.02 0.00 -0.03 -0.15 0.04 -0.02 0.00 -0.01 37 38 39 A" A" A' Frequencies -- 3050.7023 3050.9448 3051.7858 Red. masses -- 1.0634 1.0845 1.0635 Frc consts -- 5.8312 5.9476 5.8359 IR Inten -- 24.3214 31.5933 16.7629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.05 -0.00 0.02 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.02 -0.00 -0.01 -0.05 0.00 0.02 -0.00 -0.00 0.00 5 6 0.03 -0.00 0.03 0.02 0.00 0.01 -0.03 0.00 -0.03 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 7 6 -0.03 0.00 0.03 -0.02 -0.00 0.01 -0.03 0.00 0.03 8 1 0.53 0.12 -0.08 0.26 0.06 -0.04 0.56 0.13 -0.09 9 1 -0.15 -0.15 -0.31 -0.01 -0.01 -0.02 -0.14 -0.14 -0.29 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 11 1 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.19 0.20 -0.00 12 1 0.15 0.15 -0.31 0.01 0.01 -0.02 -0.14 -0.14 0.29 13 1 -0.53 -0.12 -0.08 -0.26 -0.06 -0.04 0.56 0.13 0.09 14 1 -0.22 0.02 0.10 0.59 -0.04 -0.27 0.03 -0.00 -0.01 15 1 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 17 1 0.22 -0.02 0.10 -0.59 0.04 -0.27 0.03 -0.00 0.01 40 41 42 A' A' A" Frequencies -- 3060.4800 3087.5685 3096.5760 Red. masses -- 1.0866 1.0946 1.1031 Frc consts -- 5.9963 6.1482 6.2319 IR Inten -- 49.2249 36.0982 40.5819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.05 0.03 -0.04 6 6 -0.01 0.01 0.00 0.07 -0.04 0.00 0.00 -0.00 -0.00 7 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.05 -0.03 -0.04 8 1 -0.10 -0.02 0.02 -0.03 -0.01 0.00 0.33 0.07 -0.06 9 1 -0.06 -0.06 -0.13 0.12 0.12 0.26 0.22 0.25 0.50 10 1 0.02 0.01 0.00 -0.25 -0.13 -0.00 0.00 0.00 -0.00 11 1 0.07 -0.07 -0.00 -0.56 0.61 -0.00 -0.00 0.00 -0.00 12 1 -0.06 -0.06 0.13 0.12 0.12 -0.26 -0.22 -0.25 0.50 13 1 -0.10 -0.02 -0.02 -0.03 -0.01 -0.00 -0.33 -0.07 -0.06 14 1 0.61 -0.04 -0.29 0.12 -0.01 -0.06 -0.12 0.01 0.05 15 1 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 16 1 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 17 1 0.61 -0.04 0.29 0.12 -0.01 0.06 0.12 -0.01 0.05 43 44 45 A' A" A' Frequencies -- 3103.3094 3175.8541 3207.9425 Red. masses -- 1.1054 1.0831 1.1129 Frc consts -- 6.2721 6.4364 6.7478 IR Inten -- 81.1998 21.5586 39.5432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.05 3 6 0.00 -0.00 -0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.05 4 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.05 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.05 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.35 0.08 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.19 0.20 0.42 0.00 0.00 0.01 -0.00 -0.00 -0.00 10 1 0.28 0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.19 -0.21 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.19 0.20 -0.42 -0.00 -0.00 0.01 -0.00 -0.00 0.00 13 1 0.35 0.08 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.13 -0.01 -0.06 -0.01 0.00 0.00 -0.02 -0.00 0.01 15 1 0.00 0.01 0.00 0.26 0.44 0.49 0.25 0.44 0.49 16 1 0.00 0.01 -0.00 -0.26 -0.44 0.49 0.25 0.44 -0.49 17 1 0.13 -0.01 0.06 0.01 -0.00 0.00 -0.02 -0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 94.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 363.238554 645.423184 868.163717 X -0.018113 0.000000 0.999836 Y 0.999836 -0.000000 0.018113 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23845 0.13420 0.09977 Rotational constants (GHZ): 4.96847 2.79621 2.07880 Zero-point vibrational energy 399367.7 (Joules/Mol) 95.45116 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.73 275.81 527.65 642.93 768.84 (Kelvin) 919.28 1085.57 1121.29 1181.14 1238.96 1290.89 1300.48 1324.35 1372.09 1377.55 1418.86 1510.22 1516.35 1575.80 1635.37 1676.34 1700.30 1720.75 1788.64 1823.52 1875.70 1916.87 1930.38 1944.88 1954.47 1964.86 2184.80 2185.68 2209.47 2377.25 4369.13 4389.28 4389.63 4390.84 4403.35 4442.32 4455.28 4464.97 4569.35 4615.51 Zero-point correction= 0.152111 (Hartree/Particle) Thermal correction to Energy= 0.157940 Thermal correction to Enthalpy= 0.158884 Thermal correction to Gibbs Free Energy= 0.122724 Sum of electronic and zero-point Energies= -272.551273 Sum of electronic and thermal Energies= -272.545444 Sum of electronic and thermal Enthalpies= -272.544499 Sum of electronic and thermal Free Energies= -272.580659 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.109 23.240 76.105 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.536 Rotational 0.889 2.981 26.812 Vibrational 97.332 17.279 9.757 Vibration 1 0.624 1.884 2.481 Vibration 2 0.634 1.851 2.211 Vibration 3 0.740 1.541 1.093 Vibration 4 0.806 1.368 0.805 Vibration 5 0.889 1.174 0.578 Q Log10(Q) Ln(Q) Total Bot 0.355435D-56 -56.449239 -129.979177 Total V=0 0.328816D+14 13.516953 31.123934 Vib (Bot) 0.613633D-69 -69.212092 -159.366730 Vib (Bot) 1 0.121613D+01 0.084980 0.195674 Vib (Bot) 2 0.104337D+01 0.018440 0.042461 Vib (Bot) 3 0.497534D+00 -0.303177 -0.698091 Vib (Bot) 4 0.384735D+00 -0.414838 -0.955201 Vib (Bot) 5 0.298062D+00 -0.525693 -1.210453 Vib (V=0) 0.567676D+01 0.754100 1.736380 Vib (V=0) 1 0.181490D+01 0.258854 0.596032 Vib (V=0) 2 0.165699D+01 0.219320 0.505004 Vib (V=0) 3 0.120537D+01 0.081119 0.186783 Vib (V=0) 4 0.113089D+01 0.053420 0.123004 Vib (V=0) 5 0.108210D+01 0.034268 0.078904 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358664D+08 7.554688 17.395311 Rotational 0.161497D+06 5.208165 11.992242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097673 -0.000013555 0.000007256 2 6 -0.000090679 0.000005827 -0.000012408 3 6 0.000091507 0.000005827 0.000001747 4 6 -0.000097622 -0.000013555 -0.000007917 5 6 0.000020112 -0.000011749 -0.000035924 6 6 -0.000001056 -0.000010182 0.000013587 7 6 -0.000014322 -0.000011749 -0.000038599 8 1 0.000011165 0.000012533 0.000006420 9 1 -0.000002051 -0.000011308 0.000013332 10 1 -0.000000344 0.000002908 0.000004423 11 1 0.000000300 0.000011774 -0.000003857 12 1 -0.000000032 -0.000011308 0.000013489 13 1 -0.000012023 0.000012533 0.000004618 14 1 -0.000010284 0.000013344 0.000007943 15 1 -0.000017971 0.000002658 0.000006881 16 1 0.000016693 0.000002658 0.000009574 17 1 0.000008933 0.000013344 0.000009436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097673 RMS 0.000029113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048228 RMS 0.000009701 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 --- 0.00273 0.00312 0.00935 0.01022 0.01582 Eigenvalues --- 0.01767 0.03004 0.03043 0.03828 0.04056 Eigenvalues --- 0.04173 0.04598 0.04711 0.05097 0.05692 Eigenvalues --- 0.05742 0.05981 0.06331 0.06360 0.06548 Eigenvalues --- 0.09190 0.09319 0.09510 0.09720 0.09828 Eigenvalues --- 0.12237 0.17613 0.19295 0.21006 0.22866 Eigenvalues --- 0.24827 0.26288 0.26561 0.28808 0.32776 Eigenvalues --- 0.32998 0.33124 0.33212 0.33355 0.33793 Eigenvalues --- 0.33958 0.34179 0.35851 0.36087 0.51874 Angle between quadratic step and forces= 71.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053274 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.68D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87972 0.00000 0.00000 0.00001 0.00001 2.87973 R2 2.99200 -0.00005 0.00000 -0.00044 -0.00044 2.99156 R3 2.92320 0.00002 0.00000 0.00007 0.00007 2.92327 R4 2.07328 0.00000 0.00000 0.00002 0.00002 2.07331 R5 2.53156 0.00003 0.00000 0.00013 0.00013 2.53169 R6 2.05589 -0.00001 0.00000 -0.00002 -0.00002 2.05588 R7 2.87972 0.00000 0.00000 0.00001 0.00001 2.87973 R8 2.05589 -0.00001 0.00000 -0.00002 -0.00002 2.05588 R9 2.92320 0.00002 0.00000 0.00007 0.00007 2.92327 R10 2.07328 0.00000 0.00000 0.00002 0.00002 2.07331 R11 2.91898 -0.00001 0.00000 -0.00006 -0.00006 2.91892 R12 2.07056 -0.00001 0.00000 -0.00003 -0.00003 2.07052 R13 2.07310 -0.00001 0.00000 -0.00001 -0.00001 2.07309 R14 2.91898 -0.00001 0.00000 -0.00006 -0.00006 2.91892 R15 2.07647 -0.00000 0.00000 0.00001 0.00001 2.07648 R16 2.07216 -0.00001 0.00000 -0.00003 -0.00003 2.07213 R17 2.07310 -0.00001 0.00000 -0.00001 -0.00001 2.07309 R18 2.07056 -0.00001 0.00000 -0.00003 -0.00003 2.07052 A1 1.49077 0.00001 0.00000 0.00010 0.00010 1.49087 A2 2.08552 -0.00001 0.00000 0.00015 0.00015 2.08567 A3 2.01136 -0.00001 0.00000 -0.00016 -0.00016 2.01120 A4 1.85221 0.00000 0.00000 -0.00002 -0.00002 1.85218 A5 2.00750 -0.00001 0.00000 -0.00014 -0.00014 2.00736 A6 1.96034 0.00001 0.00000 0.00006 0.00006 1.96041 A7 1.65083 -0.00001 0.00000 -0.00010 -0.00010 1.65073 A8 2.30110 0.00003 0.00000 0.00027 0.00027 2.30136 A9 2.33124 -0.00001 0.00000 -0.00016 -0.00016 2.33108 A10 1.65083 -0.00001 0.00000 -0.00010 -0.00010 1.65073 A11 2.33124 -0.00001 0.00000 -0.00016 -0.00016 2.33108 A12 2.30110 0.00003 0.00000 0.00027 0.00027 2.30136 A13 1.49077 0.00001 0.00000 0.00010 0.00010 1.49087 A14 1.85221 0.00000 0.00000 -0.00002 -0.00002 1.85218 A15 2.00750 -0.00001 0.00000 -0.00014 -0.00014 2.00736 A16 2.08552 -0.00001 0.00000 0.00015 0.00015 2.08567 A17 2.01136 -0.00001 0.00000 -0.00016 -0.00016 2.01120 A18 1.96034 0.00001 0.00000 0.00006 0.00006 1.96041 A19 1.81565 0.00000 0.00000 -0.00019 -0.00019 1.81546 A20 1.97084 0.00001 0.00000 0.00021 0.00021 1.97104 A21 1.92535 -0.00001 0.00000 -0.00023 -0.00023 1.92512 A22 1.96310 -0.00000 0.00000 0.00029 0.00029 1.96339 A23 1.91753 0.00000 0.00000 -0.00013 -0.00013 1.91740 A24 1.87175 0.00000 0.00000 0.00004 0.00004 1.87179 A25 1.82364 -0.00000 0.00000 -0.00024 -0.00024 1.82340 A26 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A27 1.97584 0.00000 0.00000 0.00010 0.00010 1.97594 A28 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A29 1.97584 0.00000 0.00000 0.00010 0.00010 1.97594 A30 1.86761 -0.00000 0.00000 0.00002 0.00002 1.86763 A31 1.81565 0.00000 0.00000 -0.00019 -0.00019 1.81546 A32 1.92535 -0.00001 0.00000 -0.00023 -0.00023 1.92512 A33 1.97084 0.00001 0.00000 0.00021 0.00021 1.97104 A34 1.91753 0.00000 0.00000 -0.00013 -0.00013 1.91740 A35 1.96310 -0.00000 0.00000 0.00029 0.00029 1.96339 A36 1.87175 0.00000 0.00000 0.00004 0.00004 1.87179 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13521 -0.00000 0.00000 -0.00017 -0.00017 -3.13538 D3 1.84909 0.00001 0.00000 0.00004 0.00004 1.84913 D4 -1.28612 0.00001 0.00000 -0.00013 -0.00013 -1.28625 D5 -2.01672 0.00000 0.00000 0.00013 0.00013 -2.01659 D6 1.13125 0.00000 0.00000 -0.00004 -0.00004 1.13121 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.08393 -0.00000 0.00000 0.00018 0.00018 2.08411 D9 -2.02050 0.00001 0.00000 0.00015 0.00015 -2.02035 D10 -2.08393 0.00000 0.00000 -0.00018 -0.00018 -2.08411 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.17876 0.00001 0.00000 -0.00003 -0.00003 2.17872 D13 2.02050 -0.00001 0.00000 -0.00015 -0.00015 2.02035 D14 -2.17876 -0.00001 0.00000 0.00003 0.00003 -2.17872 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -2.04011 -0.00001 0.00000 -0.00064 -0.00064 -2.04075 D17 0.01547 -0.00001 0.00000 -0.00101 -0.00101 0.01446 D18 2.10954 -0.00002 0.00000 -0.00098 -0.00098 2.10856 D19 -0.40137 0.00000 0.00000 -0.00049 -0.00049 -0.40185 D20 1.65421 0.00000 0.00000 -0.00085 -0.00085 1.65335 D21 -2.53491 -0.00000 0.00000 -0.00083 -0.00083 -2.53573 D22 1.80620 -0.00000 0.00000 -0.00064 -0.00064 1.80556 D23 -2.42141 -0.00000 0.00000 -0.00101 -0.00101 -2.42242 D24 -0.32734 -0.00000 0.00000 -0.00098 -0.00098 -0.32832 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.13503 -0.00000 0.00000 -0.00018 -0.00018 -3.13521 D27 3.13503 0.00000 0.00000 0.00018 0.00018 3.13521 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.84909 -0.00001 0.00000 -0.00004 -0.00004 -1.84913 D31 2.01672 -0.00000 0.00000 -0.00013 -0.00013 2.01659 D32 3.13521 0.00000 0.00000 0.00017 0.00017 3.13538 D33 1.28612 -0.00001 0.00000 0.00013 0.00013 1.28625 D34 -1.13125 -0.00000 0.00000 0.00004 0.00004 -1.13121 D35 0.40137 -0.00000 0.00000 0.00049 0.00049 0.40185 D36 2.53491 0.00000 0.00000 0.00083 0.00083 2.53573 D37 -1.65421 -0.00000 0.00000 0.00085 0.00085 -1.65335 D38 2.04011 0.00001 0.00000 0.00064 0.00064 2.04075 D39 -2.10954 0.00002 0.00000 0.00098 0.00098 -2.10856 D40 -0.01547 0.00001 0.00000 0.00101 0.00101 -0.01446 D41 -1.80620 0.00000 0.00000 0.00064 0.00064 -1.80556 D42 0.32734 0.00000 0.00000 0.00098 0.00098 0.32832 D43 2.42141 0.00000 0.00000 0.00101 0.00101 2.42242 D44 -0.65978 0.00001 0.00000 -0.00077 -0.00077 -0.66055 D45 1.38436 0.00000 0.00000 -0.00089 -0.00089 1.38347 D46 -2.81726 0.00000 0.00000 -0.00080 -0.00080 -2.81806 D47 -2.79842 -0.00000 0.00000 -0.00106 -0.00106 -2.79948 D48 -0.75428 -0.00000 0.00000 -0.00118 -0.00118 -0.75546 D49 1.32728 -0.00000 0.00000 -0.00109 -0.00109 1.32620 D50 1.40118 -0.00000 0.00000 -0.00121 -0.00121 1.39998 D51 -2.83786 -0.00001 0.00000 -0.00133 -0.00133 -2.83919 D52 -0.75630 -0.00001 0.00000 -0.00123 -0.00123 -0.75753 D53 0.65978 -0.00001 0.00000 0.00077 0.00077 0.66055 D54 -1.40118 0.00000 0.00000 0.00121 0.00121 -1.39998 D55 2.79842 0.00000 0.00000 0.00106 0.00106 2.79948 D56 -1.38436 -0.00000 0.00000 0.00089 0.00089 -1.38347 D57 2.83786 0.00001 0.00000 0.00133 0.00133 2.83919 D58 0.75428 0.00000 0.00000 0.00118 0.00118 0.75546 D59 2.81726 -0.00000 0.00000 0.00080 0.00080 2.81806 D60 0.75630 0.00001 0.00000 0.00123 0.00123 0.75753 D61 -1.32728 0.00000 0.00000 0.00109 0.00109 -1.32620 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-9.679900D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5469 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3397 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5239 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5469 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0971 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5446 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0957 -DE/DX = 0.0 ! ! R13 R(5,13) 1.097 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5446 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0965 -DE/DX = 0.0 ! ! R17 R(7,8) 1.097 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.4204 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5 -DE/DX = 0.0 ! ! A3 A(2,1,17) 115.2334 -DE/DX = 0.0 ! ! A4 A(4,1,7) 106.1223 -DE/DX = 0.0 ! ! A5 A(4,1,17) 115.0131 -DE/DX = 0.0 ! ! A6 A(7,1,17) 112.323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 94.5796 -DE/DX = 0.0 ! ! A8 A(1,2,16) 131.8584 -DE/DX = 0.0 ! ! A9 A(3,2,16) 133.5608 -DE/DX = 0.0 ! ! A10 A(2,3,4) 94.5796 -DE/DX = 0.0 ! ! A11 A(2,3,15) 133.5608 -DE/DX = 0.0 ! ! A12 A(4,3,15) 131.8584 -DE/DX = 0.0 ! ! A13 A(1,4,3) 85.4204 -DE/DX = 0.0 ! ! A14 A(1,4,5) 106.1223 -DE/DX = 0.0 ! ! A15 A(1,4,14) 115.0131 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.5 -DE/DX = 0.0 ! ! A17 A(3,4,14) 115.2334 -DE/DX = 0.0 ! ! A18 A(5,4,14) 112.323 -DE/DX = 0.0 ! ! A19 A(4,5,6) 104.0182 -DE/DX = 0.0 ! ! A20 A(4,5,12) 112.9324 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.301 -DE/DX = 0.0 ! ! A22 A(6,5,12) 112.4939 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.8591 -DE/DX = 0.0 ! ! A24 A(12,5,13) 107.2456 -DE/DX = 0.0 ! ! A25 A(5,6,7) 104.4733 -DE/DX = 0.0 ! ! A26 A(5,6,10) 109.4458 -DE/DX = 0.0 ! ! A27 A(5,6,11) 113.213 -DE/DX = 0.0 ! ! A28 A(7,6,10) 109.4458 -DE/DX = 0.0 ! ! A29 A(7,6,11) 113.213 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.0076 -DE/DX = 0.0 ! ! A31 A(1,7,6) 104.0182 -DE/DX = 0.0 ! ! A32 A(1,7,8) 110.301 -DE/DX = 0.0 ! ! A33 A(1,7,9) 112.9324 -DE/DX = 0.0 ! ! A34 A(6,7,8) 109.8591 -DE/DX = 0.0 ! ! A35 A(6,7,9) 112.4939 -DE/DX = 0.0 ! ! A36 A(8,7,9) 107.2456 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) -179.6441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 105.9475 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -73.6967 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -115.5422 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 64.8136 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) 119.411 -DE/DX = 0.0 ! ! D9 D(2,1,4,14) -115.7574 -DE/DX = 0.0 ! ! D10 D(7,1,4,3) -119.411 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,4,14) 124.8317 -DE/DX = 0.0 ! ! D13 D(17,1,4,3) 115.7574 -DE/DX = 0.0 ! ! D14 D(17,1,4,5) -124.8317 -DE/DX = 0.0 ! ! D15 D(17,1,4,14) 0.0 -DE/DX = 0.0 ! ! D16 D(2,1,7,6) -116.9262 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) 0.8284 -DE/DX = 0.0 ! ! D18 D(2,1,7,9) 120.8113 -DE/DX = 0.0 ! ! D19 D(4,1,7,6) -23.0244 -DE/DX = 0.0 ! ! D20 D(4,1,7,8) 94.7302 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) -145.2868 -DE/DX = 0.0 ! ! D22 D(17,1,7,6) 103.4512 -DE/DX = 0.0 ! ! D23 D(17,1,7,8) -138.7943 -DE/DX = 0.0 ! ! D24 D(17,1,7,9) -18.8113 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -179.6343 -DE/DX = 0.0 ! ! D27 D(16,2,3,4) 179.6343 -DE/DX = 0.0 ! ! D28 D(16,2,3,15) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -105.9475 -DE/DX = 0.0 ! ! D31 D(2,3,4,14) 115.5422 -DE/DX = 0.0 ! ! D32 D(15,3,4,1) 179.6441 -DE/DX = 0.0 ! ! D33 D(15,3,4,5) 73.6967 -DE/DX = 0.0 ! ! D34 D(15,3,4,14) -64.8136 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 23.0244 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) 145.2868 -DE/DX = 0.0 ! ! D37 D(1,4,5,13) -94.7302 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 116.9262 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) -120.8113 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) -0.8284 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -103.4512 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) 18.8113 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 138.7943 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -37.8468 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 79.2668 -DE/DX = 0.0 ! ! D46 D(4,5,6,11) -161.4629 -DE/DX = 0.0 ! ! D47 D(12,5,6,7) -160.3984 -DE/DX = 0.0 ! ! D48 D(12,5,6,10) -43.2848 -DE/DX = 0.0 ! ! D49 D(12,5,6,11) 75.9855 -DE/DX = 0.0 ! ! D50 D(13,5,6,7) 80.2128 -DE/DX = 0.0 ! ! D51 D(13,5,6,10) -162.6737 -DE/DX = 0.0 ! ! D52 D(13,5,6,11) -43.4034 -DE/DX = 0.0 ! ! D53 D(5,6,7,1) 37.8468 -DE/DX = 0.0 ! ! D54 D(5,6,7,8) -80.2128 -DE/DX = 0.0 ! ! D55 D(5,6,7,9) 160.3984 -DE/DX = 0.0 ! ! D56 D(10,6,7,1) -79.2668 -DE/DX = 0.0 ! ! D57 D(10,6,7,8) 162.6737 -DE/DX = 0.0 ! ! D58 D(10,6,7,9) 43.2848 -DE/DX = 0.0 ! ! D59 D(11,6,7,1) 161.4629 -DE/DX = 0.0 ! ! D60 D(11,6,7,8) 43.4034 -DE/DX = 0.0 ! ! D61 D(11,6,7,9) -75.9855 -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 0.760296D-01 0.193248D+00 0.644606D+00 x 0.575353D-02 0.146240D-01 0.487804D-01 y -0.162398D-01 -0.412775D-01 -0.137687D+00 z -0.740518D-01 -0.188221D+00 -0.627837D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.658310D+02 0.975514D+01 0.108541D+02 aniso 0.181613D+02 0.269123D+01 0.299440D+01 xx 0.718431D+02 0.106460D+02 0.118453D+02 yx -0.419712D+00 -0.621949D-01 -0.692011D-01 yy 0.555133D+02 0.822622D+01 0.915290D+01 zx 0.133395D+00 0.197670D-01 0.219938D-01 zy 0.540198D+01 0.800491D+00 0.890666D+00 zz 0.701365D+02 0.103932D+02 0.115640D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00875095 0.02718567 -0.04676636 6 0.21697387 0.56425440 -2.86693964 6 2.74844736 0.58547383 -2.86693964 6 2.98314351 0.05226447 -0.04676636 6 3.77692483 2.20563254 1.76376734 6 1.46618806 2.54599978 3.51450048 6 -0.83851833 2.16694475 1.76376734 1 -1.20859374 3.90713638 0.69956110 1 -2.56381312 1.71101414 2.81385456 1 1.47859210 1.06620193 4.97113043 1 1.45091639 4.36790623 4.50155594 1 5.50962010 1.77868766 2.81385456 1 4.11777686 3.95178334 0.69956110 1 3.87522565 -1.75483535 0.44015177 1 4.16300010 0.88464392 -4.32852830 1 -1.20239520 0.83966985 -4.32852830 1 -0.87041476 -1.79461449 0.44015177 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.760296D-01 0.193248D+00 0.644606D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.760296D-01 0.193248D+00 0.644606D+00 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 0.658310D+02 0.975514D+01 0.108541D+02 aniso 0.181613D+02 0.269123D+01 0.299440D+01 xx 0.718522D+02 0.106474D+02 0.118468D+02 yx 0.150323D+00 0.222755D-01 0.247849D-01 yy 0.539200D+02 0.799012D+01 0.889020D+01 zx -0.157127D-01 -0.232838D-02 -0.259068D-02 zy 0.187452D+01 0.277776D+00 0.309067D+00 zz 0.717207D+02 0.106279D+02 0.118251D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C7H10\AVANAARTSEN\06-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H10\\0,1\C,-0.0066079464,-0.0088053911,0.0268263078\C,-0.00276 81179,0.0333050371,1.550120304\C,1.3328517502,0.0333050368,1.653892539 9\C,1.5719326551,-0.0088053915,0.1494724975\C,2.0539376033,-1.32318895 ,-0.5085115616\C,0.9033296356,-1.7070412121,-1.4649212954\C,-0.3811965 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