Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2017 ****************************************** %chk=H:\transition part 2\CyclohexadieneDFTMaxB.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28347 0.73098 -0.00003 C 1.28347 -0.73097 0.00003 C 0.13351 -1.42109 0.00001 C -1.21782 -0.77155 -0.00008 C -1.21783 0.77154 0.00008 C 0.1335 1.42109 -0.00002 H 2.25356 1.22315 -0.00011 H 2.25357 -1.22313 0.00013 H 0.1167 -2.50974 0.00008 H -1.78247 -1.13516 -0.88473 H -1.78271 1.13532 -0.88435 H 0.11667 2.50974 -0.0001 H -1.78247 1.13514 0.88474 H -1.78268 -1.13533 0.88437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.462 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3411 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.4993 estimate D2E/DX2 ! ! R7 R(3,9) 1.0888 estimate D2E/DX2 ! ! R8 R(4,5) 1.5431 estimate D2E/DX2 ! ! R9 R(4,10) 1.1107 estimate D2E/DX2 ! ! R10 R(4,14) 1.1107 estimate D2E/DX2 ! ! R11 R(5,6) 1.4993 estimate D2E/DX2 ! ! R12 R(5,11) 1.1107 estimate D2E/DX2 ! ! R13 R(5,13) 1.1107 estimate D2E/DX2 ! ! R14 R(6,12) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9688 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9001 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.1312 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9686 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9001 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1313 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.359 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.8539 estimate D2E/DX2 ! ! A9 A(4,3,9) 114.7871 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.6724 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4461 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.4468 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.1144 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.1139 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.573 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6724 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.1141 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.1142 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.447 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.4458 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.573 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.3589 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.854 estimate D2E/DX2 ! ! A24 A(5,6,12) 114.7871 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0038 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9939 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9941 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0082 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0018 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9979 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9996 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0005 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9986 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9981 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.001 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0094 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 122.901 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.9197 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 179.9897 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.0999 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 57.0795 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0137 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.5715 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.5426 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.5432 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.0147 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 114.9005 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.5711 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -114.8711 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0148 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0107 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 179.9891 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.9213 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 57.0784 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 122.8993 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -57.101 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283466 0.730981 -0.000027 2 6 0 1.283473 -0.730971 0.000030 3 6 0 0.133512 -1.421088 0.000012 4 6 0 -1.217820 -0.771545 -0.000077 5 6 0 -1.217827 0.771535 0.000080 6 6 0 0.133500 1.421090 -0.000022 7 1 0 2.253564 1.223147 -0.000109 8 1 0 2.253574 -1.223128 0.000126 9 1 0 0.116695 -2.509735 0.000077 10 1 0 -1.782471 -1.135163 -0.884727 11 1 0 -1.782709 1.135321 -0.884353 12 1 0 0.116673 2.509737 -0.000098 13 1 0 -1.782465 1.135144 0.884742 14 1 0 -1.782684 -1.135333 0.884368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461952 0.000000 3 C 2.440040 1.341146 0.000000 4 C 2.917879 2.501622 1.499335 0.000000 5 C 2.501622 2.917880 2.575599 1.543080 0.000000 6 C 1.341146 2.440042 2.842178 2.575600 1.499335 7 H 1.087804 2.181663 3.389189 4.003661 3.500644 8 H 2.181663 1.087803 2.129284 3.500643 4.003661 9 H 3.444357 2.127292 1.088777 2.191400 3.542271 10 H 3.696641 3.216548 2.129673 1.110700 2.176512 11 H 3.216668 3.696843 3.315001 2.176507 1.110700 12 H 2.127294 3.444359 3.930861 3.542271 2.191401 13 H 3.216535 3.696630 3.314821 2.176509 1.110700 14 H 3.696831 3.216657 2.129683 1.110701 2.176505 6 7 8 9 10 6 C 0.000000 7 H 2.129285 0.000000 8 H 3.389189 2.446275 0.000000 9 H 3.930861 4.301234 2.494315 0.000000 10 H 3.314827 4.757494 4.132839 2.505825 0.000000 11 H 2.129686 4.132929 4.757748 4.204329 2.270484 12 H 1.088777 2.494317 4.301236 5.019472 4.204119 13 H 2.129670 4.132824 4.757479 4.204115 2.878422 14 H 3.314997 4.757733 4.132913 2.505712 1.769095 11 12 13 14 11 H 0.000000 12 H 2.505709 0.000000 13 H 1.769095 2.505828 0.000000 14 H 2.878236 4.204328 2.270477 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283464 0.730984 -0.000027 2 6 0 1.283474 -0.730968 0.000030 3 6 0 0.133515 -1.421088 0.000012 4 6 0 -1.217818 -0.771548 -0.000077 5 6 0 -1.217829 0.771532 0.000080 6 6 0 0.133497 1.421090 -0.000022 7 1 0 2.253561 1.223152 -0.000109 8 1 0 2.253577 -1.223123 0.000126 9 1 0 0.116700 -2.509735 0.000077 10 1 0 -1.782469 -1.135167 -0.884727 11 1 0 -1.782711 1.135317 -0.884353 12 1 0 0.116668 2.509737 -0.000098 13 1 0 -1.782467 1.135140 0.884742 14 1 0 -1.782682 -1.135337 0.884368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0720734 4.9685800 2.5910742 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7448061253 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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 canonical form, NReq=17066706. 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) = -233.414647571 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18724 -10.18705 -10.18021 -10.18021 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82840 -0.73701 -0.73612 -0.61344 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46646 -0.45193 -0.42138 Alpha occ. eigenvalues -- -0.40734 -0.38145 -0.36062 -0.32738 -0.31544 Alpha occ. eigenvalues -- -0.30255 -0.19969 Alpha virt. eigenvalues -- -0.01665 0.08817 0.10741 0.12552 0.12821 Alpha virt. eigenvalues -- 0.14603 0.16953 0.17173 0.19621 0.22989 Alpha virt. eigenvalues -- 0.23832 0.25385 0.27458 0.34759 0.45779 Alpha virt. eigenvalues -- 0.48647 0.52142 0.54062 0.54140 0.58370 Alpha virt. eigenvalues -- 0.59353 0.61490 0.63677 0.63753 0.64426 Alpha virt. eigenvalues -- 0.66771 0.68813 0.70401 0.70971 0.77014 Alpha virt. eigenvalues -- 0.83932 0.85194 0.85853 0.87690 0.87871 Alpha virt. eigenvalues -- 0.91416 0.91914 0.93709 0.93981 0.94542 Alpha virt. eigenvalues -- 0.97266 1.06364 1.12695 1.18853 1.20870 Alpha virt. eigenvalues -- 1.27109 1.33544 1.46679 1.48201 1.50697 Alpha virt. eigenvalues -- 1.51574 1.69788 1.71479 1.83476 1.84283 Alpha virt. eigenvalues -- 1.89297 1.89695 1.90818 1.99872 2.00998 Alpha virt. eigenvalues -- 2.02191 2.12403 2.16201 2.19624 2.21959 Alpha virt. eigenvalues -- 2.23202 2.33601 2.35570 2.43091 2.49059 Alpha virt. eigenvalues -- 2.55435 2.59671 2.64335 2.66754 2.69599 Alpha virt. eigenvalues -- 2.73220 2.98690 3.23279 4.08396 4.16665 Alpha virt. eigenvalues -- 4.17508 4.34744 4.40414 4.67658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828376 0.418276 -0.030297 -0.032918 -0.022871 0.676776 2 C 0.418276 4.828375 0.676776 -0.022871 -0.032918 -0.030297 3 C -0.030297 0.676776 4.898945 0.372937 -0.028212 -0.030842 4 C -0.032918 -0.022871 0.372937 5.057015 0.338835 -0.028212 5 C -0.022871 -0.032918 -0.028212 0.338835 5.057014 0.372937 6 C 0.676776 -0.030297 -0.030842 -0.028212 0.372937 4.898945 7 H 0.362344 -0.049927 0.006532 -0.000127 0.006554 -0.050660 8 H -0.049927 0.362344 -0.050660 0.006554 -0.000127 0.006532 9 H 0.005687 -0.036467 0.360686 -0.056666 0.004691 0.000072 10 H 0.001466 -0.001667 -0.034367 0.366107 -0.032488 0.001832 11 H -0.001664 0.001465 0.001833 -0.032486 0.366109 -0.034362 12 H -0.036467 0.005687 0.000072 0.004691 -0.056666 0.360686 13 H -0.001668 0.001466 0.001832 -0.032489 0.366107 -0.034368 14 H 0.001465 -0.001664 -0.034362 0.366109 -0.032487 0.001833 7 8 9 10 11 12 1 C 0.362344 -0.049927 0.005687 0.001466 -0.001664 -0.036467 2 C -0.049927 0.362344 -0.036467 -0.001667 0.001465 0.005687 3 C 0.006532 -0.050660 0.360686 -0.034367 0.001833 0.000072 4 C -0.000127 0.006554 -0.056666 0.366107 -0.032486 0.004691 5 C 0.006554 -0.000127 0.004691 -0.032488 0.366109 -0.056666 6 C -0.050660 0.006532 0.000072 0.001832 -0.034362 0.360686 7 H 0.619397 -0.006466 -0.000159 0.000013 -0.000172 -0.008051 8 H -0.006466 0.619396 -0.008051 -0.000172 0.000013 -0.000159 9 H -0.000159 -0.008051 0.609810 -0.000772 -0.000147 0.000009 10 H 0.000013 -0.000172 -0.000772 0.601898 -0.013128 -0.000147 11 H -0.000172 0.000013 -0.000147 -0.013128 0.601894 -0.000775 12 H -0.008051 -0.000159 0.000009 -0.000147 -0.000775 0.609810 13 H -0.000172 0.000013 -0.000147 0.004832 -0.039816 -0.000772 14 H 0.000013 -0.000172 -0.000775 -0.039816 0.004830 -0.000147 13 14 1 C -0.001668 0.001465 2 C 0.001466 -0.001664 3 C 0.001832 -0.034362 4 C -0.032489 0.366109 5 C 0.366107 -0.032487 6 C -0.034368 0.001833 7 H -0.000172 0.000013 8 H 0.000013 -0.000172 9 H -0.000147 -0.000775 10 H 0.004832 -0.039816 11 H -0.039816 0.004830 12 H -0.000772 -0.000147 13 H 0.601898 -0.013129 14 H -0.013129 0.601894 Mulliken charges: 1 1 C -0.118579 2 C -0.118579 3 C -0.110872 4 C -0.306479 5 C -0.306479 6 C -0.110872 7 H 0.120884 8 H 0.120884 9 H 0.122228 10 H 0.146411 11 H 0.146407 12 H 0.122228 13 H 0.146411 14 H 0.146407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002305 2 C 0.002306 3 C 0.011356 4 C -0.013661 5 C -0.013661 6 C 0.011356 Electronic spatial extent (au): = 516.7307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5304 Y= 0.0000 Z= 0.0000 Tot= 0.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.7930 ZZ= -38.4750 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6605 YY= 1.0108 ZZ= -2.6712 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9037 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.3467 XXY= 0.0000 XXZ= 0.0001 XZZ= -3.8375 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5623 YYYY= -304.9065 ZZZZ= -53.5349 XXXY= 0.0000 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -0.0024 ZZZX= 0.0000 ZZZY= 0.0007 XXYY= -106.9598 XXZZ= -64.0626 YYZZ= -66.4507 XXYZ= -0.0019 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.177448061253D+02 E-N=-9.752885468719D+02 KE= 2.310809758262D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001227406 0.002592024 -0.000003778 2 6 -0.001228609 -0.002591026 0.000004288 3 6 0.004545085 -0.004997677 0.000004257 4 6 -0.010531048 -0.005767494 -0.000003023 5 6 -0.010530522 0.005767322 0.000003471 6 6 0.004544707 0.004997094 -0.000003998 7 1 -0.001831052 0.003030318 0.000001059 8 1 -0.001830263 -0.003030738 -0.000001793 9 1 0.003625400 -0.000242486 -0.000001068 10 1 0.002708458 -0.000121123 0.006803498 11 1 0.002710736 0.000119423 0.006805043 12 1 0.003625571 0.000242360 0.000001348 13 1 0.002708133 0.000121383 -0.006803705 14 1 0.002710810 -0.000119379 -0.006805599 ------------------------------------------------------------------- Cartesian Forces: Max 0.010531048 RMS 0.003970524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011000707 RMS 0.002913989 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01280 0.01468 0.01680 0.02034 Eigenvalues --- 0.02042 0.02381 0.03480 0.03529 0.05374 Eigenvalues --- 0.05661 0.09918 0.09926 0.10064 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21972 Eigenvalues --- 0.21995 0.22000 0.27825 0.31395 0.32195 Eigenvalues --- 0.32526 0.32526 0.32526 0.32526 0.34954 Eigenvalues --- 0.34954 0.35068 0.35068 0.35948 0.54237 Eigenvalues --- 0.55986 RFO step: Lambda=-2.50045621D-03 EMin= 4.45338628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02008594 RMS(Int)= 0.00019114 Iteration 2 RMS(Cart)= 0.00018307 RMS(Int)= 0.00003035 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76269 0.00587 0.00000 0.01596 0.01597 2.77866 R2 2.53440 -0.00250 0.00000 -0.00433 -0.00433 2.53007 R3 2.05565 -0.00026 0.00000 -0.00074 -0.00074 2.05491 R4 2.53440 -0.00250 0.00000 -0.00433 -0.00433 2.53007 R5 2.05565 -0.00026 0.00000 -0.00074 -0.00074 2.05491 R6 2.83333 0.00677 0.00000 0.02066 0.02066 2.85399 R7 2.05749 0.00019 0.00000 0.00053 0.00053 2.05802 R8 2.91600 0.01100 0.00000 0.03849 0.03848 2.95448 R9 2.09892 -0.00676 0.00000 -0.02061 -0.02061 2.07831 R10 2.09892 -0.00676 0.00000 -0.02062 -0.02062 2.07830 R11 2.83333 0.00677 0.00000 0.02066 0.02066 2.85399 R12 2.09892 -0.00676 0.00000 -0.02062 -0.02062 2.07830 R13 2.09892 -0.00676 0.00000 -0.02061 -0.02061 2.07831 R14 2.05749 0.00019 0.00000 0.00053 0.00053 2.05802 A1 2.11130 0.00201 0.00000 0.00802 0.00803 2.11933 A2 2.04029 0.00262 0.00000 0.01832 0.01832 2.05861 A3 2.13159 -0.00464 0.00000 -0.02634 -0.02635 2.10524 A4 2.11130 0.00201 0.00000 0.00802 0.00803 2.11933 A5 2.04029 0.00262 0.00000 0.01832 0.01832 2.05861 A6 2.13159 -0.00464 0.00000 -0.02635 -0.02635 2.10524 A7 2.15302 -0.00107 0.00000 -0.00606 -0.00607 2.14695 A8 2.12675 -0.00320 0.00000 -0.01994 -0.01994 2.10681 A9 2.00341 0.00427 0.00000 0.02600 0.02601 2.02942 A10 2.01886 -0.00094 0.00000 -0.00196 -0.00196 2.01690 A11 1.89274 -0.00056 0.00000 -0.00533 -0.00537 1.88737 A12 1.89275 -0.00056 0.00000 -0.00534 -0.00538 1.88737 A13 1.90441 0.00184 0.00000 0.01654 0.01653 1.92094 A14 1.90440 0.00184 0.00000 0.01653 0.01652 1.92092 A15 1.84260 -0.00175 0.00000 -0.02287 -0.02301 1.81958 A16 2.01886 -0.00094 0.00000 -0.00196 -0.00196 2.01690 A17 1.90440 0.00184 0.00000 0.01653 0.01652 1.92092 A18 1.90440 0.00184 0.00000 0.01654 0.01653 1.92093 A19 1.89276 -0.00056 0.00000 -0.00534 -0.00538 1.88738 A20 1.89274 -0.00056 0.00000 -0.00533 -0.00537 1.88737 A21 1.84260 -0.00175 0.00000 -0.02287 -0.02301 1.81958 A22 2.15302 -0.00107 0.00000 -0.00606 -0.00606 2.14695 A23 2.12675 -0.00320 0.00000 -0.01994 -0.01994 2.10681 A24 2.00341 0.00427 0.00000 0.02601 0.02601 2.02942 D1 0.00007 0.00000 0.00000 0.00005 0.00005 0.00012 D2 -3.14149 0.00000 0.00000 -0.00001 -0.00002 -3.14150 D3 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D4 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D5 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D7 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D11 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00016 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D14 2.14503 0.00131 0.00000 0.01611 0.01607 2.16109 D15 -2.14535 -0.00131 0.00000 -0.01623 -0.01618 -2.16153 D16 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D17 -0.99658 0.00131 0.00000 0.01617 0.01613 -0.98045 D18 0.99622 -0.00131 0.00000 -0.01617 -0.01612 0.98011 D19 0.00024 0.00000 0.00000 0.00009 0.00009 0.00033 D20 2.13928 0.00004 0.00000 0.00470 0.00469 2.14397 D21 -2.13877 -0.00004 0.00000 -0.00455 -0.00454 -2.14331 D22 -2.13878 -0.00004 0.00000 -0.00455 -0.00454 -2.14332 D23 0.00026 0.00000 0.00000 0.00007 0.00007 0.00032 D24 2.00539 -0.00008 0.00000 -0.00919 -0.00916 1.99623 D25 2.13927 0.00004 0.00000 0.00471 0.00469 2.14396 D26 -2.00488 0.00008 0.00000 0.00932 0.00930 -1.99558 D27 0.00026 0.00000 0.00000 0.00007 0.00007 0.00032 D28 -0.00019 0.00000 0.00000 -0.00005 -0.00005 -0.00024 D29 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D30 -2.14538 -0.00131 0.00000 -0.01621 -0.01616 -2.16154 D31 0.99621 -0.00131 0.00000 -0.01616 -0.01611 0.98009 D32 2.14500 0.00131 0.00000 0.01613 0.01608 2.16108 D33 -0.99660 0.00131 0.00000 0.01618 0.01613 -0.98047 Item Value Threshold Converged? Maximum Force 0.011001 0.000450 NO RMS Force 0.002914 0.000300 NO Maximum Displacement 0.062391 0.001800 NO RMS Displacement 0.020057 0.001200 NO Predicted change in Energy=-1.265907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278492 0.735207 -0.000057 2 6 0 1.278498 -0.735196 0.000062 3 6 0 0.136072 -1.433331 0.000048 4 6 0 -1.226396 -0.781727 -0.000092 5 6 0 -1.226403 0.781716 0.000097 6 6 0 0.136060 1.433332 -0.000049 7 1 0 2.239066 1.244876 -0.000135 8 1 0 2.239076 -1.244856 0.000137 9 1 0 0.149710 -2.522302 0.000097 10 1 0 -1.786203 -1.158884 -0.868373 11 1 0 -1.786496 1.159064 -0.867912 12 1 0 0.149689 2.522304 -0.000108 13 1 0 -1.786205 1.158867 0.868383 14 1 0 -1.786478 -1.159078 0.867923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470403 0.000000 3 C 2.451057 1.338854 0.000000 4 C 2.928405 2.505327 1.510267 0.000000 5 C 2.505327 2.928405 2.600533 1.563443 0.000000 6 C 1.338854 2.451057 2.866663 2.600533 1.510268 7 H 1.087412 2.200766 3.405198 4.014542 3.496282 8 H 2.200766 1.087411 2.111434 3.496282 4.014542 9 H 3.447538 2.113744 1.089057 2.218845 3.579138 10 H 3.705929 3.213423 2.127115 1.099792 2.198533 11 H 3.213561 3.706182 3.342175 2.198520 1.099788 12 H 2.113744 3.447538 3.955658 3.579138 2.218845 13 H 3.213417 3.705923 3.341952 2.198531 1.099792 14 H 3.706177 3.213555 2.127115 1.099788 2.198519 6 7 8 9 10 6 C 0.000000 7 H 2.111433 0.000000 8 H 3.405198 2.489732 0.000000 9 H 3.955658 4.307788 2.448943 0.000000 10 H 3.341955 4.768090 4.118808 2.522084 0.000000 11 H 2.127117 4.118925 4.768393 4.249093 2.317948 12 H 1.089057 2.448942 4.307788 5.044606 4.248848 13 H 2.127113 4.118802 4.768085 4.248847 2.896255 14 H 3.342172 4.768387 4.118919 2.521969 1.736295 11 12 13 14 11 H 0.000000 12 H 2.521967 0.000000 13 H 1.736295 2.522087 0.000000 14 H 2.896015 4.249093 2.317945 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280992 0.735202 -0.000058 2 6 0 1.280994 -0.735201 0.000060 3 6 0 0.138565 -1.433331 0.000047 4 6 0 -1.223901 -0.781722 -0.000093 5 6 0 -1.223903 0.781721 0.000095 6 6 0 0.138563 1.433332 -0.000051 7 1 0 2.241568 1.244868 -0.000136 8 1 0 2.241570 -1.244864 0.000136 9 1 0 0.152199 -2.522303 0.000096 10 1 0 -1.783709 -1.158878 -0.868374 11 1 0 -1.783994 1.159070 -0.867914 12 1 0 0.152195 2.522303 -0.000109 13 1 0 -1.783703 1.158874 0.868382 14 1 0 -1.783984 -1.159072 0.867921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9866879 4.9660368 2.5649060 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9967066310 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\transition part 2\CyclohexadieneDFTMaxB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. DSYEVD-2 returned Info= 5857 IAlg= 4 N= 106 NDim= 106 NE2= 2380066 trying DSYEV. SCF Done: E(RB3LYP) = -233.415831500 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889023 -0.002142641 0.000001467 2 6 0.000888744 0.002142722 -0.000001602 3 6 -0.000597238 0.000256095 0.000000489 4 6 -0.000804519 0.000377569 -0.000000136 5 6 -0.000804316 -0.000377557 0.000000548 6 6 -0.000597553 -0.000256240 -0.000000787 7 1 -0.000136608 0.000496966 -0.000000055 8 1 -0.000136575 -0.000497017 0.000000068 9 1 0.000571255 0.000276752 0.000000774 10 1 0.000040167 0.000811069 -0.000220204 11 1 0.000038226 -0.000810937 -0.000219428 12 1 0.000571283 -0.000276700 -0.000000542 13 1 0.000040008 -0.000811065 0.000220092 14 1 0.000038103 0.000810982 0.000219315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142722 RMS 0.000642801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266857 RMS 0.000504025 Search for a local minimum. Step number 2 out of a maximum of 81 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= -1.18D-03 DEPred=-1.27D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4661D-01 Trust test= 9.35D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01283 0.01448 0.01654 0.02016 Eigenvalues --- 0.02033 0.02364 0.03431 0.03488 0.05294 Eigenvalues --- 0.05670 0.09992 0.10118 0.10658 0.12560 Eigenvalues --- 0.14600 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22148 0.29366 0.30963 0.31408 Eigenvalues --- 0.32526 0.32526 0.32526 0.32583 0.34954 Eigenvalues --- 0.34965 0.35068 0.35071 0.37547 0.54295 Eigenvalues --- 0.56208 RFO step: Lambda=-8.03254873D-05 EMin= 4.44083211D-03 Quartic linear search produced a step of -0.04727. Iteration 1 RMS(Cart)= 0.00402001 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77866 -0.00191 -0.00075 -0.00384 -0.00459 2.77406 R2 2.53007 0.00050 0.00020 0.00045 0.00065 2.53072 R3 2.05491 0.00011 0.00004 0.00025 0.00028 2.05519 R4 2.53007 0.00050 0.00020 0.00045 0.00065 2.53072 R5 2.05491 0.00011 0.00003 0.00025 0.00028 2.05519 R6 2.85399 0.00054 -0.00098 0.00330 0.00232 2.85631 R7 2.05802 -0.00027 -0.00003 -0.00069 -0.00072 2.05730 R8 2.95448 -0.00227 -0.00182 -0.00439 -0.00621 2.94827 R9 2.07831 -0.00012 0.00097 -0.00200 -0.00103 2.07728 R10 2.07830 -0.00012 0.00097 -0.00200 -0.00103 2.07727 R11 2.85399 0.00054 -0.00098 0.00330 0.00232 2.85631 R12 2.07830 -0.00012 0.00097 -0.00200 -0.00103 2.07727 R13 2.07831 -0.00012 0.00097 -0.00200 -0.00103 2.07728 R14 2.05802 -0.00027 -0.00003 -0.00069 -0.00072 2.05730 A1 2.11933 -0.00038 -0.00038 -0.00112 -0.00150 2.11783 A2 2.05861 0.00071 -0.00087 0.00541 0.00455 2.06316 A3 2.10524 -0.00033 0.00125 -0.00429 -0.00304 2.10220 A4 2.11933 -0.00038 -0.00038 -0.00112 -0.00150 2.11783 A5 2.05861 0.00071 -0.00087 0.00541 0.00455 2.06316 A6 2.10524 -0.00033 0.00125 -0.00429 -0.00304 2.10220 A7 2.14695 0.00062 0.00029 0.00242 0.00271 2.14966 A8 2.10681 -0.00090 0.00094 -0.00656 -0.00561 2.10120 A9 2.02942 0.00028 -0.00123 0.00414 0.00291 2.03233 A10 2.01690 -0.00024 0.00009 -0.00130 -0.00120 2.01570 A11 1.88737 0.00048 0.00025 0.00321 0.00345 1.89082 A12 1.88737 0.00048 0.00025 0.00322 0.00347 1.89084 A13 1.92094 -0.00049 -0.00078 -0.00385 -0.00463 1.91630 A14 1.92092 -0.00050 -0.00078 -0.00385 -0.00463 1.91629 A15 1.81958 0.00037 0.00109 0.00324 0.00432 1.82390 A16 2.01690 -0.00024 0.00009 -0.00130 -0.00120 2.01570 A17 1.92092 -0.00050 -0.00078 -0.00385 -0.00463 1.91629 A18 1.92093 -0.00049 -0.00078 -0.00385 -0.00463 1.91630 A19 1.88738 0.00048 0.00025 0.00322 0.00347 1.89084 A20 1.88737 0.00048 0.00025 0.00321 0.00346 1.89082 A21 1.81958 0.00037 0.00109 0.00324 0.00432 1.82390 A22 2.14695 0.00062 0.00029 0.00242 0.00271 2.14966 A23 2.10681 -0.00090 0.00094 -0.00656 -0.00561 2.10120 A24 2.02942 0.00028 -0.00123 0.00414 0.00291 2.03233 D1 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D2 -3.14150 0.00000 0.00000 0.00001 0.00002 -3.14149 D3 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D4 0.00007 0.00000 0.00000 0.00001 0.00001 0.00009 D5 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D6 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D7 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D10 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D11 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14155 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00023 0.00000 0.00000 -0.00007 -0.00007 -0.00030 D14 2.16109 -0.00044 -0.00076 -0.00353 -0.00429 2.15680 D15 -2.16153 0.00044 0.00076 0.00338 0.00415 -2.15739 D16 3.14141 0.00000 0.00000 -0.00005 -0.00005 3.14136 D17 -0.98045 -0.00044 -0.00076 -0.00351 -0.00428 -0.98473 D18 0.98011 0.00044 0.00076 0.00340 0.00416 0.98427 D19 0.00033 0.00000 0.00000 0.00009 0.00009 0.00041 D20 2.14397 0.00006 -0.00022 0.00032 0.00010 2.14407 D21 -2.14331 -0.00006 0.00021 -0.00013 0.00009 -2.14323 D22 -2.14332 -0.00006 0.00021 -0.00012 0.00009 -2.14323 D23 0.00032 0.00000 0.00000 0.00010 0.00010 0.00043 D24 1.99623 -0.00012 0.00043 -0.00035 0.00009 1.99632 D25 2.14396 0.00006 -0.00022 0.00032 0.00010 2.14407 D26 -1.99558 0.00012 -0.00044 0.00055 0.00011 -1.99547 D27 0.00032 0.00000 0.00000 0.00010 0.00010 0.00043 D28 -0.00024 0.00000 0.00000 -0.00007 -0.00007 -0.00030 D29 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D30 -2.16154 0.00044 0.00076 0.00338 0.00415 -2.15739 D31 0.98009 0.00044 0.00076 0.00340 0.00417 0.98426 D32 2.16108 -0.00044 -0.00076 -0.00352 -0.00429 2.15679 D33 -0.98047 -0.00044 -0.00076 -0.00350 -0.00427 -0.98474 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.012547 0.001800 NO RMS Displacement 0.004020 0.001200 NO Predicted change in Energy=-4.308211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280129 0.733991 -0.000074 2 6 0 1.280135 -0.733980 0.000075 3 6 0 0.136365 -1.430577 0.000071 4 6 0 -1.227995 -0.780083 -0.000113 5 6 0 -1.228002 0.780073 0.000118 6 6 0 0.136353 1.430578 -0.000071 7 1 0 2.238506 1.248093 -0.000169 8 1 0 2.238517 -1.248074 0.000168 9 1 0 0.154473 -2.519103 0.000143 10 1 0 -1.788425 -1.152245 -0.869457 11 1 0 -1.788806 1.152469 -0.868880 12 1 0 0.154451 2.519105 -0.000147 13 1 0 -1.788430 1.152229 0.869466 14 1 0 -1.788791 -1.152483 0.868889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 C 2.448173 1.339200 0.000000 4 C 2.929694 2.508554 1.511496 0.000000 5 C 2.508554 2.929694 2.597782 1.560156 0.000000 6 C 1.339200 2.448173 2.861155 2.597782 1.511496 7 H 1.087560 2.201611 3.405036 4.016233 3.497959 8 H 2.201611 1.087560 2.110059 3.497959 4.016233 9 H 3.442343 2.110398 1.088677 2.221578 3.577122 10 H 3.705366 3.216690 2.130344 1.099248 2.191823 11 H 3.216879 3.705695 3.336688 2.191808 1.099244 12 H 2.110398 3.442343 3.949723 3.577122 2.221578 13 H 3.216687 3.705363 3.336401 2.191822 1.099248 14 H 3.705692 3.216876 2.130354 1.099244 2.191807 6 7 8 9 10 6 C 0.000000 7 H 2.110059 0.000000 8 H 3.405036 2.496167 0.000000 9 H 3.949723 4.305225 2.441056 0.000000 10 H 3.336402 4.767961 4.120885 2.529695 0.000000 11 H 2.130355 4.121049 4.768352 4.244052 2.304713 12 H 1.088677 2.441056 4.305226 5.038208 4.243734 13 H 2.130344 4.120882 4.767959 4.243733 2.886945 14 H 3.336687 4.768349 4.121047 2.529555 1.738346 11 12 13 14 11 H 0.000000 12 H 2.529553 0.000000 13 H 1.738346 2.529697 0.000000 14 H 2.886632 4.244052 2.304712 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282554 0.733986 -0.000075 2 6 0 1.282555 -0.733986 0.000074 3 6 0 0.138782 -1.430577 0.000070 4 6 0 -1.225576 -0.780078 -0.000114 5 6 0 -1.225576 0.780078 0.000117 6 6 0 0.138781 1.430577 -0.000072 7 1 0 2.240933 1.248084 -0.000170 8 1 0 2.240934 -1.248083 0.000167 9 1 0 0.156885 -2.519104 0.000142 10 1 0 -1.786007 -1.152238 -0.869458 11 1 0 -1.786379 1.152476 -0.868881 12 1 0 0.156884 2.519104 -0.000149 13 1 0 -1.786003 1.152236 0.869465 14 1 0 -1.786374 -1.152476 0.868888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0046914 4.9546472 2.5667949 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0644882911 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\transition part 2\CyclohexadieneDFTMaxB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415876413 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388638 -0.000820323 0.000000810 2 6 0.000388604 0.000820333 -0.000000873 3 6 -0.000741513 -0.000108580 0.000000693 4 6 0.000234077 -0.000268412 -0.000000169 5 6 0.000234145 0.000268423 0.000000254 6 6 -0.000741594 0.000108537 -0.000000663 7 1 -0.000106784 0.000183830 -0.000000177 8 1 -0.000106796 -0.000183832 0.000000154 9 1 0.000091263 -0.000017985 0.000000690 10 1 0.000068019 -0.000033187 -0.000183632 11 1 0.000066331 0.000033265 -0.000181824 12 1 0.000091270 0.000018001 -0.000000604 13 1 0.000068007 0.000033210 0.000183569 14 1 0.000066331 -0.000033280 0.000181770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820333 RMS 0.000279826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400422 RMS 0.000125570 Search for a local minimum. Step number 3 out of a maximum of 81 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= -4.49D-05 DEPred=-4.31D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.8293D-01 7.0500D-02 Trust test= 1.04D+00 RLast= 2.35D-02 DXMaxT set to 3.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01445 0.01650 0.02011 Eigenvalues --- 0.02035 0.02361 0.03447 0.03502 0.05319 Eigenvalues --- 0.05476 0.09957 0.10096 0.10747 0.12546 Eigenvalues --- 0.13143 0.16000 0.16000 0.16087 0.21932 Eigenvalues --- 0.22000 0.22297 0.29867 0.31404 0.32350 Eigenvalues --- 0.32526 0.32526 0.32526 0.34370 0.34954 Eigenvalues --- 0.35045 0.35068 0.35232 0.36298 0.54284 Eigenvalues --- 0.55819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22402476D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04388 -0.04388 Iteration 1 RMS(Cart)= 0.00075501 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77406 -0.00040 -0.00020 -0.00118 -0.00139 2.77268 R2 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R3 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R4 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R5 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R6 2.85631 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R7 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R8 2.94827 0.00023 -0.00027 0.00092 0.00065 2.94891 R9 2.07728 0.00012 -0.00005 0.00031 0.00026 2.07754 R10 2.07727 0.00012 -0.00005 0.00030 0.00026 2.07753 R11 2.85631 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R12 2.07727 0.00012 -0.00005 0.00030 0.00026 2.07753 R13 2.07728 0.00012 -0.00005 0.00030 0.00026 2.07754 R14 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 A1 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A2 2.06316 0.00022 0.00020 0.00155 0.00175 2.06490 A3 2.10220 -0.00022 -0.00013 -0.00156 -0.00170 2.10050 A4 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A5 2.06316 0.00022 0.00020 0.00155 0.00175 2.06490 A6 2.10220 -0.00022 -0.00013 -0.00156 -0.00170 2.10050 A7 2.14966 -0.00001 0.00012 0.00006 0.00018 2.14984 A8 2.10120 -0.00009 -0.00025 -0.00078 -0.00103 2.10017 A9 2.03233 0.00010 0.00013 0.00072 0.00085 2.03317 A10 2.01570 0.00001 -0.00005 -0.00008 -0.00013 2.01556 A11 1.89082 -0.00006 0.00015 -0.00080 -0.00065 1.89018 A12 1.89084 -0.00006 0.00015 -0.00079 -0.00064 1.89021 A13 1.91630 0.00001 -0.00020 0.00014 -0.00006 1.91625 A14 1.91629 0.00001 -0.00020 0.00014 -0.00006 1.91622 A15 1.82390 0.00008 0.00019 0.00153 0.00172 1.82562 A16 2.01570 0.00001 -0.00005 -0.00008 -0.00013 2.01556 A17 1.91629 0.00001 -0.00020 0.00014 -0.00006 1.91622 A18 1.91630 0.00001 -0.00020 0.00015 -0.00006 1.91625 A19 1.89084 -0.00006 0.00015 -0.00079 -0.00064 1.89021 A20 1.89082 -0.00006 0.00015 -0.00080 -0.00065 1.89018 A21 1.82390 0.00008 0.00019 0.00153 0.00172 1.82562 A22 2.14966 -0.00001 0.00012 0.00006 0.00018 2.14984 A23 2.10120 -0.00009 -0.00025 -0.00078 -0.00103 2.10017 A24 2.03233 0.00010 0.00013 0.00072 0.00085 2.03317 D1 0.00013 0.00000 0.00000 0.00004 0.00004 0.00017 D2 -3.14149 0.00000 0.00000 0.00003 0.00003 -3.14145 D3 -3.14148 0.00000 0.00000 0.00003 0.00003 -3.14145 D4 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D5 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D6 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D7 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14153 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D10 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D11 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00030 0.00000 0.00000 -0.00010 -0.00011 -0.00040 D14 2.15680 -0.00002 -0.00019 -0.00060 -0.00079 2.15601 D15 -2.15739 0.00002 0.00018 0.00039 0.00058 -2.15681 D16 3.14136 0.00000 0.00000 -0.00008 -0.00008 3.14128 D17 -0.98473 -0.00002 -0.00019 -0.00058 -0.00076 -0.98550 D18 0.98427 0.00002 0.00018 0.00042 0.00060 0.98487 D19 0.00041 0.00000 0.00000 0.00014 0.00014 0.00056 D20 2.14407 -0.00006 0.00000 -0.00086 -0.00085 2.14322 D21 -2.14323 0.00006 0.00000 0.00114 0.00115 -2.14208 D22 -2.14323 0.00006 0.00000 0.00114 0.00115 -2.14208 D23 0.00043 0.00000 0.00000 0.00015 0.00015 0.00058 D24 1.99632 0.00011 0.00000 0.00215 0.00215 1.99847 D25 2.14407 -0.00006 0.00000 -0.00086 -0.00085 2.14321 D26 -1.99547 -0.00011 0.00000 -0.00185 -0.00185 -1.99731 D27 0.00043 0.00000 0.00000 0.00015 0.00015 0.00058 D28 -0.00030 0.00000 0.00000 -0.00010 -0.00010 -0.00041 D29 3.14135 0.00000 0.00000 -0.00008 -0.00008 3.14127 D30 -2.15739 0.00002 0.00018 0.00040 0.00058 -2.15681 D31 0.98426 0.00002 0.00018 0.00042 0.00060 0.98487 D32 2.15679 -0.00002 -0.00019 -0.00060 -0.00078 2.15601 D33 -0.98474 -0.00002 -0.00019 -0.00057 -0.00076 -0.98550 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-2.565912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279957 0.733625 -0.000103 2 6 0 1.279964 -0.733614 0.000104 3 6 0 0.135853 -1.430340 0.000105 4 6 0 -1.228117 -0.780254 -0.000147 5 6 0 -1.228124 0.780244 0.000153 6 6 0 0.135840 1.430341 -0.000103 7 1 0 2.237431 1.249399 -0.000231 8 1 0 2.237442 -1.249380 0.000229 9 1 0 0.155026 -2.518858 0.000209 10 1 0 -1.787694 -1.152363 -0.870238 11 1 0 -1.788207 1.152659 -0.869474 12 1 0 0.155004 2.518859 -0.000209 13 1 0 -1.787700 1.152347 0.870246 14 1 0 -1.788194 -1.152674 0.869482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447799 1.339558 0.000000 4 C 2.929551 2.508514 1.510968 0.000000 5 C 2.508514 2.929551 2.597520 1.560498 0.000000 6 C 1.339558 2.447799 2.860680 2.597520 1.510968 7 H 1.087556 2.202064 3.405530 4.016157 3.497167 8 H 2.202064 1.087556 2.109366 3.497167 4.016157 9 H 3.441528 2.110114 1.088687 2.221672 3.577314 10 H 3.704668 3.216110 2.129506 1.099385 2.192183 11 H 3.216369 3.705113 3.336174 2.192164 1.099381 12 H 2.110114 3.441528 3.949245 3.577314 2.221672 13 H 3.216109 3.704667 3.335787 2.192183 1.099385 14 H 3.705112 3.216368 2.129524 1.099381 2.192164 6 7 8 9 10 6 C 0.000000 7 H 2.109366 0.000000 8 H 3.405530 2.498779 0.000000 9 H 3.949245 4.305365 2.438858 0.000000 10 H 3.335787 4.767284 4.119325 2.529653 0.000000 11 H 2.129524 4.119552 4.767811 4.244118 2.305022 12 H 1.088687 2.438858 4.305365 5.037717 4.243689 13 H 2.129506 4.119324 4.767283 4.243689 2.888074 14 H 3.336173 4.767810 4.119551 2.529466 1.739720 11 12 13 14 11 H 0.000000 12 H 2.529466 0.000000 13 H 1.739720 2.529654 0.000000 14 H 2.887651 4.244118 2.305021 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282566 0.733619 -0.000105 2 6 0 1.282566 -0.733619 0.000102 3 6 0 0.138452 -1.430340 0.000104 4 6 0 -1.225515 -0.780249 -0.000149 5 6 0 -1.225515 0.780249 0.000152 6 6 0 0.138452 1.430340 -0.000105 7 1 0 2.240042 1.249390 -0.000232 8 1 0 2.240042 -1.249389 0.000227 9 1 0 0.157621 -2.518858 0.000208 10 1 0 -1.785093 -1.152355 -0.870239 11 1 0 -1.785597 1.152666 -0.869475 12 1 0 0.157621 2.518859 -0.000210 13 1 0 -1.785090 1.152355 0.870245 14 1 0 -1.785593 -1.152666 0.869481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053084 4.9556123 2.5673419 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782858057 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\transition part 2\CyclohexadieneDFTMaxB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415879303 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096315 -0.000172054 0.000001118 2 6 0.000096322 0.000172055 -0.000001143 3 6 -0.000137641 0.000002312 0.000001032 4 6 0.000108577 -0.000133608 -0.000000294 5 6 0.000108590 0.000133609 0.000000328 6 6 -0.000137642 -0.000002316 -0.000001037 7 1 -0.000021853 0.000034003 -0.000000313 8 1 -0.000021856 -0.000034002 0.000000310 9 1 0.000002555 -0.000012166 0.000000882 10 1 -0.000023027 -0.000011768 -0.000005171 11 1 -0.000024926 0.000011866 -0.000002623 12 1 0.000002556 0.000012165 -0.000000849 13 1 -0.000023038 0.000011783 0.000005154 14 1 -0.000024932 -0.000011882 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172055 RMS 0.000065730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115314 RMS 0.000028650 Search for a local minimum. Step number 4 out of a maximum of 81 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= -2.89D-06 DEPred=-2.57D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-03 DXNew= 5.8293D-01 2.0045D-02 Trust test= 1.13D+00 RLast= 6.68D-03 DXMaxT set to 3.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00444 0.01283 0.01444 0.01649 0.02009 Eigenvalues --- 0.02035 0.02360 0.03451 0.03505 0.05320 Eigenvalues --- 0.05952 0.09954 0.10092 0.10358 0.12378 Eigenvalues --- 0.12542 0.16000 0.16000 0.16001 0.21935 Eigenvalues --- 0.22000 0.22311 0.29924 0.31403 0.32066 Eigenvalues --- 0.32391 0.32526 0.32526 0.32526 0.34923 Eigenvalues --- 0.34954 0.35063 0.35068 0.36384 0.54184 Eigenvalues --- 0.54284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.14138763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14762 -0.15180 0.00418 Iteration 1 RMS(Cart)= 0.00016286 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 -0.00019 -0.00016 -0.00035 2.77233 R2 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R4 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R6 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R7 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R8 2.94891 0.00012 0.00012 0.00029 0.00041 2.94933 R9 2.07754 0.00002 0.00004 0.00002 0.00006 2.07760 R10 2.07753 0.00002 0.00004 0.00001 0.00006 2.07758 R11 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R12 2.07753 0.00002 0.00004 0.00001 0.00006 2.07758 R13 2.07754 0.00002 0.00004 0.00002 0.00006 2.07760 R14 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06490 0.00004 0.00024 0.00017 0.00041 2.06531 A3 2.10050 -0.00004 -0.00024 -0.00015 -0.00039 2.10011 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06490 0.00004 0.00024 0.00017 0.00041 2.06531 A6 2.10050 -0.00004 -0.00024 -0.00015 -0.00039 2.10011 A7 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A8 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A9 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A10 2.01556 -0.00001 -0.00001 -0.00006 -0.00008 2.01549 A11 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89028 A12 1.89021 0.00001 -0.00011 0.00023 0.00012 1.89032 A13 1.91625 0.00000 0.00001 -0.00002 -0.00001 1.91623 A14 1.91622 0.00000 0.00001 -0.00003 -0.00002 1.91620 A15 1.82562 -0.00001 0.00024 -0.00035 -0.00012 1.82551 A16 2.01556 -0.00001 -0.00001 -0.00006 -0.00008 2.01549 A17 1.91622 0.00000 0.00001 -0.00003 -0.00002 1.91620 A18 1.91625 0.00000 0.00001 -0.00002 -0.00001 1.91623 A19 1.89021 0.00001 -0.00011 0.00023 0.00012 1.89032 A20 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89028 A21 1.82562 -0.00001 0.00024 -0.00035 -0.00012 1.82551 A22 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A23 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A24 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 D1 0.00017 0.00000 0.00001 0.00006 0.00006 0.00023 D2 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D3 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D4 0.00011 0.00000 0.00000 0.00004 0.00004 0.00015 D5 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D6 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D7 -3.14153 0.00000 0.00000 0.00002 0.00003 -3.14150 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D10 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D11 -3.14153 0.00000 0.00000 0.00002 0.00003 -3.14150 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 -0.00040 0.00000 -0.00002 -0.00014 -0.00015 -0.00056 D14 2.15601 0.00000 -0.00010 -0.00004 -0.00014 2.15587 D15 -2.15681 0.00000 0.00007 -0.00023 -0.00016 -2.15697 D16 3.14128 0.00000 -0.00001 -0.00011 -0.00012 3.14116 D17 -0.98550 0.00000 -0.00010 -0.00001 -0.00011 -0.98560 D18 0.98487 0.00000 0.00007 -0.00020 -0.00013 0.98474 D19 0.00056 0.00000 0.00002 0.00019 0.00021 0.00077 D20 2.14322 0.00001 -0.00013 0.00042 0.00029 2.14351 D21 -2.14208 0.00000 0.00017 -0.00003 0.00013 -2.14195 D22 -2.14208 0.00000 0.00017 -0.00003 0.00014 -2.14195 D23 0.00058 0.00000 0.00002 0.00020 0.00022 0.00079 D24 1.99847 -0.00001 0.00032 -0.00026 0.00006 1.99853 D25 2.14321 0.00001 -0.00013 0.00042 0.00029 2.14351 D26 -1.99731 0.00001 -0.00027 0.00065 0.00037 -1.99694 D27 0.00058 0.00000 0.00002 0.00020 0.00022 0.00079 D28 -0.00041 0.00000 -0.00001 -0.00014 -0.00015 -0.00056 D29 3.14127 0.00000 -0.00001 -0.00011 -0.00012 3.14116 D30 -2.15681 0.00000 0.00007 -0.00023 -0.00016 -2.15697 D31 0.98487 0.00000 0.00007 -0.00020 -0.00013 0.98474 D32 2.15601 0.00000 -0.00010 -0.00004 -0.00014 2.15587 D33 -0.98550 0.00000 -0.00009 -0.00001 -0.00010 -0.98560 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.221359D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5605 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R11 R(5,6) 1.511 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3103 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3398 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3103 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3499 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3309 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.4922 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4833 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.2992 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.3008 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.7928 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.7915 -DE/DX = 0.0 ! ! A15 A(10,4,14) 104.6004 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4833 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.7916 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.7928 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.3008 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.2992 -DE/DX = 0.0 ! ! A21 A(11,5,13) 104.6004 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3309 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.4922 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0098 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9919 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9919 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0021 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.997 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9962 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0013 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9969 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9962 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0014 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0231 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 123.5303 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -123.5761 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 179.9819 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -56.4648 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 56.4289 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0319 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.7972 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.7322 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.7322 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0331 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 114.5037 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 122.7972 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.4375 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 0.0331 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0232 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9818 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -123.5762 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 56.4288 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 123.5301 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -56.4649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279957 0.733625 -0.000103 2 6 0 1.279964 -0.733614 0.000104 3 6 0 0.135853 -1.430340 0.000105 4 6 0 -1.228117 -0.780254 -0.000147 5 6 0 -1.228124 0.780244 0.000153 6 6 0 0.135840 1.430341 -0.000103 7 1 0 2.237431 1.249399 -0.000231 8 1 0 2.237442 -1.249380 0.000229 9 1 0 0.155026 -2.518858 0.000209 10 1 0 -1.787694 -1.152363 -0.870238 11 1 0 -1.788207 1.152659 -0.869474 12 1 0 0.155004 2.518859 -0.000209 13 1 0 -1.787700 1.152347 0.870246 14 1 0 -1.788194 -1.152674 0.869482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447799 1.339558 0.000000 4 C 2.929551 2.508514 1.510968 0.000000 5 C 2.508514 2.929551 2.597520 1.560498 0.000000 6 C 1.339558 2.447799 2.860680 2.597520 1.510968 7 H 1.087556 2.202064 3.405530 4.016157 3.497167 8 H 2.202064 1.087556 2.109366 3.497167 4.016157 9 H 3.441528 2.110114 1.088687 2.221672 3.577314 10 H 3.704668 3.216110 2.129506 1.099385 2.192183 11 H 3.216369 3.705113 3.336174 2.192164 1.099381 12 H 2.110114 3.441528 3.949245 3.577314 2.221672 13 H 3.216109 3.704667 3.335787 2.192183 1.099385 14 H 3.705112 3.216368 2.129524 1.099381 2.192164 6 7 8 9 10 6 C 0.000000 7 H 2.109366 0.000000 8 H 3.405530 2.498779 0.000000 9 H 3.949245 4.305365 2.438858 0.000000 10 H 3.335787 4.767284 4.119325 2.529653 0.000000 11 H 2.129524 4.119552 4.767811 4.244118 2.305022 12 H 1.088687 2.438858 4.305365 5.037717 4.243689 13 H 2.129506 4.119324 4.767283 4.243689 2.888074 14 H 3.336173 4.767810 4.119551 2.529466 1.739720 11 12 13 14 11 H 0.000000 12 H 2.529466 0.000000 13 H 1.739720 2.529654 0.000000 14 H 2.887651 4.244118 2.305021 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282566 0.733619 -0.000105 2 6 0 1.282566 -0.733619 0.000102 3 6 0 0.138452 -1.430340 0.000104 4 6 0 -1.225515 -0.780249 -0.000149 5 6 0 -1.225515 0.780249 0.000152 6 6 0 0.138452 1.430340 -0.000105 7 1 0 2.240042 1.249390 -0.000232 8 1 0 2.240042 -1.249389 0.000227 9 1 0 0.157621 -2.518858 0.000208 10 1 0 -1.785093 -1.152355 -0.870239 11 1 0 -1.785597 1.152666 -0.869475 12 1 0 0.157621 2.518859 -0.000210 13 1 0 -1.785090 1.152355 0.870245 14 1 0 -1.785593 -1.152666 0.869481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053084 4.9556123 2.5673419 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16630 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69096 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07853 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418837 -0.030216 -0.032058 -0.023987 0.677132 2 C 0.418837 4.826968 0.677132 -0.023987 -0.032058 -0.030216 3 C -0.030216 0.677132 4.899040 0.371688 -0.026124 -0.029682 4 C -0.032058 -0.023987 0.371688 5.051476 0.340490 -0.026124 5 C -0.023987 -0.032058 -0.026124 0.340490 5.051476 0.371688 6 C 0.677132 -0.030216 -0.029682 -0.026124 0.371688 4.899040 7 H 0.362070 -0.049076 0.006266 -0.000127 0.006708 -0.051083 8 H -0.049076 0.362070 -0.051083 0.006708 -0.000127 0.006266 9 H 0.005726 -0.036252 0.359981 -0.054511 0.004236 0.000067 10 H 0.001411 -0.001537 -0.033735 0.366623 -0.030796 0.001558 11 H -0.001528 0.001408 0.001561 -0.030794 0.366626 -0.033727 12 H -0.036252 0.005726 0.000067 0.004236 -0.054511 0.359981 13 H -0.001537 0.001411 0.001558 -0.030796 0.366623 -0.033735 14 H 0.001408 -0.001528 -0.033727 0.366626 -0.030794 0.001561 7 8 9 10 11 12 1 C 0.362070 -0.049076 0.005726 0.001411 -0.001528 -0.036252 2 C -0.049076 0.362070 -0.036252 -0.001537 0.001408 0.005726 3 C 0.006266 -0.051083 0.359981 -0.033735 0.001561 0.000067 4 C -0.000127 0.006708 -0.054511 0.366623 -0.030794 0.004236 5 C 0.006708 -0.000127 0.004236 -0.030796 0.366626 -0.054511 6 C -0.051083 0.006266 0.000067 0.001558 -0.033727 0.359981 7 H 0.619946 -0.005896 -0.000156 0.000012 -0.000178 -0.008819 8 H -0.005896 0.619946 -0.008819 -0.000179 0.000012 -0.000156 9 H -0.000156 -0.008819 0.608617 -0.000513 -0.000126 0.000008 10 H 0.000012 -0.000179 -0.000513 0.597648 -0.011782 -0.000126 11 H -0.000178 0.000012 -0.000126 -0.011782 0.597644 -0.000519 12 H -0.008819 -0.000156 0.000008 -0.000126 -0.000519 0.608617 13 H -0.000179 0.000012 -0.000126 0.004595 -0.042278 -0.000513 14 H 0.000012 -0.000178 -0.000519 -0.042278 0.004591 -0.000126 13 14 1 C -0.001537 0.001408 2 C 0.001411 -0.001528 3 C 0.001558 -0.033727 4 C -0.030796 0.366626 5 C 0.366623 -0.030794 6 C -0.033735 0.001561 7 H -0.000179 0.000012 8 H 0.000012 -0.000178 9 H -0.000126 -0.000519 10 H 0.004595 -0.042278 11 H -0.042278 0.004591 12 H -0.000513 -0.000126 13 H 0.597648 -0.011782 14 H -0.011782 0.597644 Mulliken charges: 1 1 C -0.118898 2 C -0.118898 3 C -0.112727 4 C -0.309450 5 C -0.309450 6 C -0.112727 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.149099 11 H 0.149090 12 H 0.122386 13 H 0.149099 14 H 0.149090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001603 2 C 0.001603 3 C 0.009659 4 C -0.011262 5 C -0.011262 6 C 0.009659 Electronic spatial extent (au): = 519.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1309 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0794 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1029 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6035 YYYY= -307.5753 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0002 ZZZY= 0.0067 XXYY= -106.5961 XXZZ= -64.2162 YYZZ= -67.0450 XXYZ= -0.0015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170782858057D+02 E-N=-9.739506748668D+02 KE= 2.310633906963D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H8|MHB314|11-Mar -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.2799573666,0.7336249332,-0.000103 4454|C,1.2799636326,-0.7336139226,0.0001035739|C,0.1358526049,-1.43033 96075,0.0001048906|C,-1.2281170945,-0.7802544367,-0.0001473434|C,-1.22 81237748,0.7802440133,0.000153309|C,0.135840381,1.4303408419,-0.000103 1476|H,2.237430971,1.2493991176,-0.0002309412|H,2.2374416497,-1.249379 9261,0.0002285631|H,0.1550260277,-2.5188577964,0.0002088922|H,-1.78769 35696,-1.1523628505,-0.8702378717|H,-1.788207282,1.152658786,-0.869473 9177|H,0.1550044979,2.5188591957,-0.0002088086|H,-1.7877001941,1.15234 72469,0.8702461048|H,-1.7881942163,-1.1526735949,0.8694821419||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.747e-009|RMSF=6.573 e-005|Dipole=-0.2156094,-0.0000009,0.0000002|Quadrupole=1.1840684,0.91 34925,-2.0975609,0.0000011,-0.0000042,-0.0002323|PG=C01 [X(C6H8)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 11 14:56:33 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\transition part 2\CyclohexadieneDFTMaxB.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2799573666,0.7336249332,-0.0001034454 C,0,1.2799636326,-0.7336139226,0.0001035739 C,0,0.1358526049,-1.4303396075,0.0001048906 C,0,-1.2281170945,-0.7802544367,-0.0001473434 C,0,-1.2281237748,0.7802440133,0.000153309 C,0,0.135840381,1.4303408419,-0.0001031476 H,0,2.237430971,1.2493991176,-0.0002309412 H,0,2.2374416497,-1.2493799261,0.0002285631 H,0,0.1550260277,-2.5188577964,0.0002088922 H,0,-1.7876935696,-1.1523628505,-0.8702378717 H,0,-1.788207282,1.152658786,-0.8694739177 H,0,0.1550044979,2.5188591957,-0.0002088086 H,0,-1.7877001941,1.1523472469,0.8702461048 H,0,-1.7881942163,-1.1526735949,0.8694821419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5605 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3398 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3103 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3499 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3398 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3103 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.3499 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.1769 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.3309 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.4922 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4833 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.2992 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.3008 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.7928 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.7915 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 104.6004 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.4833 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.7916 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.7928 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.3008 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.2992 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 104.6004 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.1769 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.3309 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 116.4922 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0098 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9919 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9919 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0064 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0021 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.997 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9962 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0013 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9969 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9962 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0014 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0231 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 123.5303 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -123.5761 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 179.9819 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -56.4648 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 56.4289 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0319 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.7972 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.7322 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -122.7322 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0331 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 114.5037 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 122.7972 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -114.4375 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.0331 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0232 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9818 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -123.5762 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 56.4288 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 123.5301 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -56.4649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.279957 0.733625 -0.000103 2 6 0 1.279964 -0.733614 0.000104 3 6 0 0.135853 -1.430340 0.000105 4 6 0 -1.228117 -0.780254 -0.000147 5 6 0 -1.228124 0.780244 0.000153 6 6 0 0.135840 1.430341 -0.000103 7 1 0 2.237431 1.249399 -0.000231 8 1 0 2.237442 -1.249380 0.000229 9 1 0 0.155026 -2.518858 0.000209 10 1 0 -1.787694 -1.152363 -0.870238 11 1 0 -1.788207 1.152659 -0.869474 12 1 0 0.155004 2.518859 -0.000209 13 1 0 -1.787700 1.152347 0.870246 14 1 0 -1.788194 -1.152674 0.869482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447799 1.339558 0.000000 4 C 2.929551 2.508514 1.510968 0.000000 5 C 2.508514 2.929551 2.597520 1.560498 0.000000 6 C 1.339558 2.447799 2.860680 2.597520 1.510968 7 H 1.087556 2.202064 3.405530 4.016157 3.497167 8 H 2.202064 1.087556 2.109366 3.497167 4.016157 9 H 3.441528 2.110114 1.088687 2.221672 3.577314 10 H 3.704668 3.216110 2.129506 1.099385 2.192183 11 H 3.216369 3.705113 3.336174 2.192164 1.099381 12 H 2.110114 3.441528 3.949245 3.577314 2.221672 13 H 3.216109 3.704667 3.335787 2.192183 1.099385 14 H 3.705112 3.216368 2.129524 1.099381 2.192164 6 7 8 9 10 6 C 0.000000 7 H 2.109366 0.000000 8 H 3.405530 2.498779 0.000000 9 H 3.949245 4.305365 2.438858 0.000000 10 H 3.335787 4.767284 4.119325 2.529653 0.000000 11 H 2.129524 4.119552 4.767811 4.244118 2.305022 12 H 1.088687 2.438858 4.305365 5.037717 4.243689 13 H 2.129506 4.119324 4.767283 4.243689 2.888074 14 H 3.336173 4.767810 4.119551 2.529466 1.739720 11 12 13 14 11 H 0.000000 12 H 2.529466 0.000000 13 H 1.739720 2.529654 0.000000 14 H 2.887651 4.244118 2.305021 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282566 0.733619 -0.000105 2 6 0 1.282566 -0.733619 0.000102 3 6 0 0.138452 -1.430340 0.000104 4 6 0 -1.225515 -0.780249 -0.000149 5 6 0 -1.225515 0.780249 0.000152 6 6 0 0.138452 1.430340 -0.000105 7 1 0 2.240042 1.249390 -0.000232 8 1 0 2.240042 -1.249389 0.000227 9 1 0 0.157621 -2.518858 0.000208 10 1 0 -1.785093 -1.152355 -0.870239 11 1 0 -1.785597 1.152666 -0.869475 12 1 0 0.157621 2.518859 -0.000210 13 1 0 -1.785090 1.152355 0.870245 14 1 0 -1.785593 -1.152666 0.869481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053084 4.9556123 2.5673419 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782858057 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\transition part 2\CyclohexadieneDFTMaxB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415879303 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.79D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16630 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69096 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07853 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418837 -0.030216 -0.032058 -0.023987 0.677132 2 C 0.418837 4.826968 0.677132 -0.023987 -0.032058 -0.030216 3 C -0.030216 0.677132 4.899040 0.371688 -0.026124 -0.029682 4 C -0.032058 -0.023987 0.371688 5.051477 0.340490 -0.026124 5 C -0.023987 -0.032058 -0.026124 0.340490 5.051477 0.371688 6 C 0.677132 -0.030216 -0.029682 -0.026124 0.371688 4.899040 7 H 0.362070 -0.049076 0.006266 -0.000127 0.006708 -0.051083 8 H -0.049076 0.362070 -0.051083 0.006708 -0.000127 0.006266 9 H 0.005726 -0.036252 0.359981 -0.054511 0.004236 0.000067 10 H 0.001411 -0.001537 -0.033735 0.366623 -0.030796 0.001558 11 H -0.001528 0.001408 0.001561 -0.030794 0.366626 -0.033727 12 H -0.036252 0.005726 0.000067 0.004236 -0.054511 0.359981 13 H -0.001537 0.001411 0.001558 -0.030796 0.366623 -0.033735 14 H 0.001408 -0.001528 -0.033727 0.366626 -0.030794 0.001561 7 8 9 10 11 12 1 C 0.362070 -0.049076 0.005726 0.001411 -0.001528 -0.036252 2 C -0.049076 0.362070 -0.036252 -0.001537 0.001408 0.005726 3 C 0.006266 -0.051083 0.359981 -0.033735 0.001561 0.000067 4 C -0.000127 0.006708 -0.054511 0.366623 -0.030794 0.004236 5 C 0.006708 -0.000127 0.004236 -0.030796 0.366626 -0.054511 6 C -0.051083 0.006266 0.000067 0.001558 -0.033727 0.359981 7 H 0.619946 -0.005896 -0.000156 0.000012 -0.000178 -0.008819 8 H -0.005896 0.619946 -0.008819 -0.000179 0.000012 -0.000156 9 H -0.000156 -0.008819 0.608617 -0.000513 -0.000126 0.000008 10 H 0.000012 -0.000179 -0.000513 0.597648 -0.011782 -0.000126 11 H -0.000178 0.000012 -0.000126 -0.011782 0.597644 -0.000519 12 H -0.008819 -0.000156 0.000008 -0.000126 -0.000519 0.608617 13 H -0.000179 0.000012 -0.000126 0.004595 -0.042278 -0.000513 14 H 0.000012 -0.000178 -0.000519 -0.042278 0.004591 -0.000126 13 14 1 C -0.001537 0.001408 2 C 0.001411 -0.001528 3 C 0.001558 -0.033727 4 C -0.030796 0.366626 5 C 0.366623 -0.030794 6 C -0.033735 0.001561 7 H -0.000179 0.000012 8 H 0.000012 -0.000178 9 H -0.000126 -0.000519 10 H 0.004595 -0.042278 11 H -0.042278 0.004591 12 H -0.000513 -0.000126 13 H 0.597648 -0.011782 14 H -0.011782 0.597644 Mulliken charges: 1 1 C -0.118898 2 C -0.118898 3 C -0.112727 4 C -0.309451 5 C -0.309451 6 C -0.112727 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.149099 11 H 0.149090 12 H 0.122386 13 H 0.149099 14 H 0.149090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001603 2 C 0.001603 3 C 0.009659 4 C -0.011262 5 C -0.011262 6 C 0.009659 APT charges: 1 1 C 0.006834 2 C 0.006834 3 C -0.011285 4 C 0.086319 5 C 0.086319 6 C -0.011285 7 H -0.000126 8 H -0.000126 9 H -0.010295 10 H -0.035729 11 H -0.035718 12 H -0.010295 13 H -0.035729 14 H -0.035718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006708 2 C 0.006708 3 C -0.021580 4 C 0.014872 5 C 0.014872 6 C -0.021580 Electronic spatial extent (au): = 519.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1309 YY= -34.4949 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0794 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1029 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6035 YYYY= -307.5753 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0002 ZZZY= 0.0067 XXYY= -106.5961 XXZZ= -64.2162 YYZZ= -67.0450 XXYZ= -0.0015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170782858057D+02 E-N=-9.739506744051D+02 KE= 2.310633905550D+02 Exact polarizability: 69.978 0.000 70.222 0.000 -0.002 33.032 Approx polarizability: 105.735 0.000 105.371 0.000 -0.003 48.423 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -153.9859 -9.2409 -3.7062 -0.0011 -0.0009 -0.0007 Low frequencies --- 1.6513 292.3200 479.2324 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633224 1.0548769 3.8637563 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 -- -153.9849 292.3200 479.2324 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.18 3 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.14 4 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.04 6 6 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.14 7 1 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.56 8 1 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 -0.56 9 1 0.00 0.00 0.15 0.00 0.00 -0.47 0.00 0.00 -0.06 10 1 0.24 0.15 -0.36 -0.24 -0.03 0.22 0.23 -0.01 -0.12 11 1 -0.24 0.15 0.36 -0.24 0.03 0.22 -0.23 -0.01 0.12 12 1 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 0.06 13 1 0.24 -0.15 0.36 0.24 -0.03 0.22 0.23 0.01 0.12 14 1 -0.24 -0.15 -0.36 0.24 0.03 0.22 -0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 524.4573 584.3308 654.1286 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3284 54.7987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.20 0.00 0.23 -0.04 0.00 0.00 0.00 0.03 2 6 0.21 -0.20 0.00 0.23 0.04 0.00 0.00 0.00 0.03 3 6 0.16 -0.05 0.00 -0.01 0.38 0.00 0.00 0.00 0.04 4 6 0.22 0.23 0.00 -0.21 0.07 0.00 0.00 0.00 0.03 5 6 -0.22 0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 0.03 6 6 -0.16 -0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 0.04 7 1 -0.30 -0.04 0.00 0.07 0.26 0.00 0.00 0.00 -0.41 8 1 0.30 -0.04 0.00 0.07 -0.26 0.00 0.00 0.00 -0.41 9 1 -0.17 -0.06 0.00 -0.07 0.38 0.00 0.00 0.00 -0.46 10 1 0.24 0.15 0.02 -0.09 -0.08 -0.01 0.19 0.07 -0.13 11 1 -0.24 0.15 -0.02 -0.09 0.08 -0.01 0.19 -0.07 -0.13 12 1 0.17 -0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 -0.46 13 1 -0.24 0.15 0.02 -0.09 0.08 0.01 -0.19 0.07 -0.13 14 1 0.24 0.15 -0.02 -0.09 -0.08 0.01 -0.19 -0.07 -0.13 7 8 9 A A A Frequencies -- 785.4398 830.8465 840.8110 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 -0.04 0.24 0.21 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.04 0.24 -0.21 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 -0.27 -0.16 0.04 0.00 0.00 0.00 0.26 8 1 0.00 0.00 0.27 -0.16 -0.04 0.00 0.00 0.00 0.26 9 1 0.00 0.00 0.62 -0.35 0.15 0.00 0.00 0.00 0.14 10 1 -0.11 0.00 0.03 0.20 0.22 0.02 0.22 0.34 -0.19 11 1 0.11 0.00 -0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 12 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 13 1 -0.11 0.00 -0.03 0.20 -0.22 -0.02 -0.22 0.34 -0.19 14 1 0.11 0.00 0.03 0.20 0.22 -0.02 -0.22 -0.34 -0.19 10 11 12 A A A Frequencies -- 920.7771 964.8274 972.5536 Red. masses -- 2.2472 2.9146 6.0922 Frc consts -- 1.1226 1.5986 3.3951 IR Inten -- 10.7504 0.7043 4.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 2 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 3 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 4 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 5 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 6 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 7 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 8 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 9 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 10 1 0.25 -0.27 0.01 -0.07 0.14 0.01 0.19 0.10 0.03 11 1 -0.25 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 12 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 13 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.10 0.03 14 1 0.25 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 13 14 15 A A A Frequencies -- 982.6478 996.7800 1041.0874 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 2 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.02 3 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 6 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 7 1 0.00 0.00 0.52 0.00 0.00 0.57 0.00 0.00 -0.09 8 1 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 0.09 9 1 0.00 0.00 -0.46 0.00 0.00 0.40 0.00 0.00 0.25 10 1 0.02 -0.03 0.01 -0.07 0.00 0.02 0.40 0.10 -0.14 11 1 0.02 0.03 0.01 0.07 0.00 -0.02 -0.40 0.10 0.14 12 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 13 1 -0.02 -0.03 0.01 -0.07 0.00 -0.02 0.40 -0.10 0.14 14 1 -0.02 0.03 0.01 0.07 0.00 0.02 -0.40 -0.10 -0.14 16 17 18 A A A Frequencies -- 1096.3615 1205.5641 1221.3292 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3925 0.8716 0.9596 IR Inten -- 2.1155 0.5564 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 3 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 7 1 0.20 -0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 8 1 0.20 0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 9 1 0.12 -0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 10 1 -0.16 0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 11 1 -0.16 -0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 12 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 13 1 -0.16 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 14 1 -0.16 0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1084 1301.4851 1368.6975 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8111 IR Inten -- 2.3407 0.0000 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.03 0.06 -0.04 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.05 -0.06 0.13 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.06 -0.13 0.00 6 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.06 0.04 0.00 7 1 0.00 0.00 -0.07 0.00 0.00 0.03 -0.14 0.18 0.00 8 1 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.14 -0.18 0.00 9 1 0.00 0.00 -0.07 0.00 0.00 -0.02 0.15 -0.04 0.00 10 1 -0.31 0.38 0.00 -0.19 0.46 -0.02 0.28 -0.35 -0.02 11 1 -0.31 -0.38 0.00 0.19 0.46 0.02 0.28 0.34 -0.02 12 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.15 0.04 0.00 13 1 0.31 0.38 0.00 -0.19 -0.46 0.02 0.28 0.35 0.02 14 1 0.31 -0.38 0.00 0.19 -0.46 -0.02 0.28 -0.34 0.02 22 23 24 A A A Frequencies -- 1377.9603 1416.8706 1462.7632 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9145 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 2 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 4 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 5 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 6 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 0.00 7 1 -0.14 0.26 0.00 0.24 -0.41 0.00 -0.27 0.35 0.00 8 1 0.14 0.26 0.00 -0.24 -0.41 0.00 -0.27 -0.35 0.00 9 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 -0.50 -0.04 0.00 10 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 11 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 12 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 13 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 -0.10 -0.05 -0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 -0.10 0.05 -0.02 25 26 27 A A A Frequencies -- 1503.6580 1526.5721 1687.7503 Red. masses -- 1.0786 1.0980 6.7149 Frc consts -- 1.4369 1.5076 11.2695 IR Inten -- 0.4698 4.2471 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 2 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 3 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 4 6 -0.03 -0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 5 6 0.03 -0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 6 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 7 1 -0.02 0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 8 1 0.02 0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 9 1 0.00 0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 10 1 0.30 0.24 -0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 11 1 -0.30 0.24 0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 12 1 0.00 0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 13 1 -0.30 0.24 -0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 14 1 0.30 0.24 0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7362 3011.9354 3023.1971 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8073 5.6686 5.9413 IR Inten -- 1.1681 30.9179 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.07 5 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.07 6 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.12 0.01 -0.06 0.24 0.16 0.41 0.26 0.17 0.39 11 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 -0.26 0.17 -0.39 12 1 -0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 0.26 -0.17 -0.39 14 1 0.12 0.01 0.06 0.24 0.16 -0.41 -0.26 -0.17 0.39 31 32 33 A A A Frequencies -- 3027.7388 3049.7495 3161.2416 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0371 6.3812 IR Inten -- 52.6075 52.9437 6.1130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 4 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.21 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.21 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.56 0.00 10 1 0.24 0.16 0.40 -0.26 -0.16 -0.39 -0.01 0.00 -0.01 11 1 0.24 -0.16 0.41 -0.26 0.16 -0.39 0.01 0.00 0.01 12 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.56 0.00 13 1 0.24 -0.16 -0.40 0.26 -0.16 -0.39 0.01 0.00 -0.01 14 1 0.24 0.16 -0.41 0.26 0.16 -0.39 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5153 3183.0282 3195.6076 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2748 58.7252 27.9328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 2 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 7 1 0.26 0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 8 1 0.26 -0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 9 1 -0.01 0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 10 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 11 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 13 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56544 364.18127 702.96100 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.4 (Joules/Mol) 76.96973 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.58 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.40 1209.74 1324.79 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.54 1757.22 1784.24 1872.54 1969.25 1982.58 2038.56 2104.59 2163.43 2196.39 2428.29 2508.84 4333.50 4349.70 4356.24 4387.90 4548.32 4554.46 4579.66 4597.76 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127256 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236387D-43 -43.626376 -100.453444 Total V=0 0.620527D+13 12.792760 29.456419 Vib (Bot) 0.771900D-56 -56.112439 -129.203666 Vib (Bot) 1 0.653362D+00 -0.184846 -0.425624 Vib (Bot) 2 0.349218D+00 -0.456903 -1.052058 Vib (Bot) 3 0.306513D+00 -0.513551 -1.182494 Vib (Bot) 4 0.259649D+00 -0.585614 -1.348426 Vib (V=0) 0.202627D+01 0.306698 0.706198 Vib (V=0) 1 0.132273D+01 0.121471 0.279696 Vib (V=0) 2 0.110988D+01 0.045276 0.104252 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096278 -0.000172070 0.000001118 2 6 0.000096285 0.000172071 -0.000001143 3 6 -0.000137589 0.000002328 0.000001032 4 6 0.000108587 -0.000133639 -0.000000295 5 6 0.000108599 0.000133641 0.000000329 6 6 -0.000137590 -0.000002331 -0.000001037 7 1 -0.000021856 0.000034003 -0.000000313 8 1 -0.000021858 -0.000034002 0.000000310 9 1 0.000002548 -0.000012164 0.000000882 10 1 -0.000023034 -0.000011765 -0.000005175 11 1 -0.000024933 0.000011863 -0.000002626 12 1 0.000002548 0.000012163 -0.000000849 13 1 -0.000023045 0.000011780 0.000005158 14 1 -0.000024939 -0.000011879 0.000002609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172071 RMS 0.000065728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115333 RMS 0.000028649 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26939 0.29183 Eigenvalues --- 0.31796 0.32278 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58135 Eigenvalues --- 0.58808 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D24 D23 D27 D26 D22 1 -0.26685 -0.26684 -0.26684 -0.26683 -0.26419 D21 D20 D25 D19 D13 1 -0.26419 -0.26418 -0.26418 -0.26152 0.18979 Angle between quadratic step and forces= 62.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028839 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R2 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R6 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R7 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R8 2.94891 0.00012 0.00000 0.00052 0.00052 2.94943 R9 2.07754 0.00002 0.00000 0.00008 0.00008 2.07761 R10 2.07753 0.00002 0.00000 0.00006 0.00006 2.07759 R11 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R12 2.07753 0.00002 0.00000 0.00006 0.00006 2.07759 R13 2.07754 0.00002 0.00000 0.00008 0.00008 2.07761 R14 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.06490 0.00004 0.00000 0.00043 0.00043 2.06533 A3 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.06490 0.00004 0.00000 0.00043 0.00043 2.06533 A6 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A7 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A8 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A9 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A10 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A11 1.89018 0.00001 0.00000 0.00017 0.00017 1.89035 A12 1.89021 0.00001 0.00000 0.00019 0.00019 1.89040 A13 1.91625 0.00000 0.00000 -0.00003 -0.00003 1.91622 A14 1.91622 0.00000 0.00000 -0.00006 -0.00006 1.91617 A15 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A16 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A17 1.91622 0.00000 0.00000 -0.00006 -0.00006 1.91617 A18 1.91625 0.00000 0.00000 -0.00003 -0.00003 1.91622 A19 1.89021 0.00001 0.00000 0.00019 0.00019 1.89040 A20 1.89018 0.00001 0.00000 0.00017 0.00017 1.89035 A21 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A22 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A23 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A24 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 D1 0.00017 0.00000 0.00000 0.00017 0.00017 0.00035 D2 -3.14145 0.00000 0.00000 0.00015 0.00015 -3.14130 D3 -3.14145 0.00000 0.00000 0.00015 0.00015 -3.14130 D4 0.00011 0.00000 0.00000 0.00013 0.00013 0.00025 D5 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D6 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D7 -3.14153 0.00000 0.00000 0.00006 0.00006 -3.14147 D8 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D9 0.00004 0.00000 0.00000 0.00004 0.00004 0.00007 D10 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D11 -3.14153 0.00000 0.00000 0.00006 0.00006 -3.14147 D12 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D13 -0.00040 0.00000 0.00000 -0.00041 -0.00041 -0.00081 D14 2.15601 0.00000 0.00000 -0.00037 -0.00037 2.15564 D15 -2.15681 0.00000 0.00000 -0.00043 -0.00043 -2.15724 D16 3.14128 0.00000 0.00000 -0.00033 -0.00033 3.14094 D17 -0.98550 0.00000 0.00000 -0.00029 -0.00029 -0.98579 D18 0.98487 0.00000 0.00000 -0.00035 -0.00035 0.98452 D19 0.00056 0.00000 0.00000 0.00056 0.00056 0.00112 D20 2.14322 0.00001 0.00000 0.00071 0.00071 2.14393 D21 -2.14208 0.00000 0.00000 0.00042 0.00042 -2.14166 D22 -2.14208 0.00000 0.00000 0.00042 0.00042 -2.14166 D23 0.00058 0.00000 0.00000 0.00057 0.00057 0.00114 D24 1.99847 -0.00001 0.00000 0.00027 0.00027 1.99874 D25 2.14321 0.00001 0.00000 0.00071 0.00071 2.14393 D26 -1.99731 0.00001 0.00000 0.00086 0.00086 -1.99645 D27 0.00058 0.00000 0.00000 0.00057 0.00057 0.00114 D28 -0.00041 0.00000 0.00000 -0.00041 -0.00041 -0.00081 D29 3.14127 0.00000 0.00000 -0.00033 -0.00033 3.14094 D30 -2.15681 0.00000 0.00000 -0.00043 -0.00043 -2.15724 D31 0.98487 0.00000 0.00000 -0.00035 -0.00035 0.98452 D32 2.15601 0.00000 0.00000 -0.00036 -0.00036 2.15564 D33 -0.98550 0.00000 0.00000 -0.00029 -0.00029 -0.98579 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.506576D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5605 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R11 R(5,6) 1.511 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3103 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3398 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3103 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3499 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3309 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.4922 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4833 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.2992 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.3008 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.7928 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.7915 -DE/DX = 0.0 ! ! A15 A(10,4,14) 104.6004 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4833 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.7916 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.7928 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.3008 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.2992 -DE/DX = 0.0 ! ! A21 A(11,5,13) 104.6004 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3309 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.4922 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0098 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9919 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9919 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0021 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.997 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9962 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0013 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9969 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9962 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0014 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0231 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 123.5303 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -123.5761 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 179.9819 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -56.4648 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 56.4289 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0319 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.7972 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.7322 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.7322 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0331 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 114.5037 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 122.7972 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.4375 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 0.0331 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0232 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9818 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -123.5762 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 56.4288 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 123.5301 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -56.4649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H8|MHB314|11-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2799573666,0.7336249332,-0.00010 34454|C,1.2799636326,-0.7336139226,0.0001035739|C,0.1358526049,-1.4303 396075,0.0001048906|C,-1.2281170945,-0.7802544367,-0.0001473434|C,-1.2 281237748,0.7802440133,0.000153309|C,0.135840381,1.4303408419,-0.00010 31476|H,2.237430971,1.2493991176,-0.0002309412|H,2.2374416497,-1.24937 99261,0.0002285631|H,0.1550260277,-2.5188577964,0.0002088922|H,-1.7876 935696,-1.1523628505,-0.8702378717|H,-1.788207282,1.152658786,-0.86947 39177|H,0.1550044979,2.5188591957,-0.0002088086|H,-1.7877001941,1.1523 472469,0.8702461048|H,-1.7881942163,-1.1526735949,0.8694821419||Versio 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 11 14:58:46 2017.