Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/Rego/Gau-944.inp" -scrdir="/Users/yf1411/Documents/Physical/Rego/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 968. 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: EM64M-G09RevD.01 24-Apr-2013 13-Feb-2014 ****************************************** %chk=hexadiene621G.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.19683 -0.72938 -0.23951 C 1.19378 0.73413 0.23962 H 2.03949 -1.26804 0.2096 H 1.36326 -0.76029 -1.33011 H 1.35954 0.76566 1.3303 H 2.0345 1.27618 -0.20905 C -0.11651 1.42476 -0.0649 H -0.12097 2.50612 -0.18375 C -1.26168 0.72375 -0.10388 H -2.21346 1.22287 -0.27172 C -1.25875 -0.72871 0.10412 H -2.20859 -1.23167 0.27154 C -0.11083 -1.42527 0.06437 H -0.11083 -2.50653 0.18431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 estimate D2E/DX2 ! ! R2 R(1,3) 1.0963 estimate D2E/DX2 ! ! R3 R(1,4) 1.1037 estimate D2E/DX2 ! ! R4 R(1,13) 1.5121 estimate D2E/DX2 ! ! R5 R(2,5) 1.1037 estimate D2E/DX2 ! ! R6 R(2,6) 1.0963 estimate D2E/DX2 ! ! R7 R(2,7) 1.5121 estimate D2E/DX2 ! ! R8 R(7,8) 1.0879 estimate D2E/DX2 ! ! R9 R(7,9) 1.3433 estimate D2E/DX2 ! ! R10 R(9,10) 1.0877 estimate D2E/DX2 ! ! R11 R(9,11) 1.4673 estimate D2E/DX2 ! ! R12 R(11,12) 1.0877 estimate D2E/DX2 ! ! R13 R(11,13) 1.3433 estimate D2E/DX2 ! ! R14 R(13,14) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9388 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5343 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.9081 estimate D2E/DX2 ! ! A4 A(3,1,4) 105.9696 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.87 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.4271 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.532 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.9401 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.9079 estimate D2E/DX2 ! ! A10 A(5,2,6) 105.9698 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.4281 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.8702 estimate D2E/DX2 ! ! A13 A(2,7,8) 118.6554 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.4126 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.8022 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.7296 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.7162 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.5444 estimate D2E/DX2 ! ! A19 A(9,11,12) 118.5414 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.7175 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.7301 estimate D2E/DX2 ! ! A22 A(1,13,11) 120.4178 estimate D2E/DX2 ! ! A23 A(1,13,14) 118.6563 estimate D2E/DX2 ! ! A24 A(11,13,14) 120.8043 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -45.5664 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 70.4892 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -165.8438 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -161.6225 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -45.5668 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 78.1002 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 78.0997 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -165.8447 estimate D2E/DX2 ! ! D9 D(13,1,2,7) -42.1777 estimate D2E/DX2 ! ! D10 D(2,1,13,11) 30.0406 estimate D2E/DX2 ! ! D11 D(2,1,13,14) -153.9347 estimate D2E/DX2 ! ! D12 D(3,1,13,11) 153.1813 estimate D2E/DX2 ! ! D13 D(3,1,13,14) -30.7939 estimate D2E/DX2 ! ! D14 D(4,1,13,11) -90.8813 estimate D2E/DX2 ! ! D15 D(4,1,13,14) 85.1435 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -154.0015 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 30.1064 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 85.0791 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -90.813 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -30.8591 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 153.2487 estimate D2E/DX2 ! ! D22 D(2,7,9,10) 176.8339 estimate D2E/DX2 ! ! D23 D(2,7,9,11) -2.0098 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 1.0308 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -177.8129 estimate D2E/DX2 ! ! D26 D(7,9,11,12) 167.4673 estimate D2E/DX2 ! ! D27 D(7,9,11,13) -13.7282 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -11.4012 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 167.4033 estimate D2E/DX2 ! ! D30 D(9,11,13,1) -1.9419 estimate D2E/DX2 ! ! D31 D(9,11,13,14) -177.8805 estimate D2E/DX2 ! ! D32 D(12,11,13,1) 176.8364 estimate D2E/DX2 ! ! D33 D(12,11,13,14) 0.8978 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 1.196829 -0.729377 -0.239508 2 6 0 1.193777 0.734126 0.239617 3 1 0 2.039494 -1.268041 0.209598 4 1 0 1.363259 -0.760292 -1.330109 5 1 0 1.359542 0.765662 1.330300 6 1 0 2.034495 1.276181 -0.209052 7 6 0 -0.116507 1.424755 -0.064904 8 1 0 -0.120967 2.506124 -0.183753 9 6 0 -1.261676 0.723752 -0.103880 10 1 0 -2.213462 1.222872 -0.271720 11 6 0 -1.258752 -0.728709 0.104116 12 1 0 -2.208591 -1.231667 0.271541 13 6 0 -0.110828 -1.425265 0.064373 14 1 0 -0.110833 -2.506525 0.184313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539939 0.000000 3 H 1.096330 2.173663 0.000000 4 H 1.103660 2.173948 1.756645 0.000000 5 H 2.173917 1.103658 2.419557 3.066973 0.000000 6 H 2.173678 1.096328 2.578441 2.419617 1.756643 7 C 2.528957 1.512133 3.460468 2.926582 2.135350 8 H 3.494018 2.246724 4.366536 3.766501 2.741071 9 C 2.859060 2.479384 3.868234 3.255197 2.988212 10 H 3.929682 3.479887 4.952166 4.224460 3.942317 11 C 2.479507 2.858871 3.343715 2.988803 3.254556 12 H 3.479993 3.929563 4.248692 3.942790 4.223963 13 C 1.512141 2.528967 2.160948 2.135346 2.926554 14 H 2.246744 3.493835 2.481610 2.741487 3.765966 6 7 8 9 10 6 H 0.000000 7 C 2.160940 0.000000 8 H 2.481817 1.087890 0.000000 9 C 3.343798 1.343256 2.117651 0.000000 10 H 4.248754 2.116778 2.456218 1.087744 0.000000 11 C 3.868221 2.443501 3.441158 1.467281 2.204857 12 H 4.952176 3.398027 4.305409 2.204825 2.513945 13 C 3.460489 2.852956 3.939224 2.443570 3.398037 14 H 4.366467 3.939176 5.026154 3.441247 4.305510 11 12 13 14 11 C 0.000000 12 H 1.087746 0.000000 13 C 1.343317 2.116839 0.000000 14 H 2.117730 2.456310 1.087892 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 -1.196827 0.729381 -0.239508 2 6 0 -1.193779 -0.734122 0.239617 3 1 0 -2.039490 1.268048 0.209598 4 1 0 -1.363257 0.760296 -1.330109 5 1 0 -1.359545 -0.765658 1.330300 6 1 0 -2.034499 -1.276174 -0.209052 7 6 0 0.116502 -1.424755 -0.064904 8 1 0 0.120959 -2.506124 -0.183753 9 6 0 1.261674 -0.723756 -0.103880 10 1 0 2.213458 -1.222879 -0.271720 11 6 0 1.258754 0.728705 0.104116 12 1 0 2.208595 1.231660 0.271541 13 6 0 0.110832 1.425265 0.064373 14 1 0 0.110841 2.506525 0.184313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0544545 5.0412527 2.6737150 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 218.5580796826 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= 1.42D-03 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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) = -233.418936128 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18493 -10.18473 -10.18128 -10.18126 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48282 -0.43745 -0.41429 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36473 -0.32816 -0.31318 Alpha occ. eigenvalues -- -0.29946 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13984 0.14120 Alpha virt. eigenvalues -- 0.15340 0.16862 0.17386 0.19451 0.21214 Alpha virt. eigenvalues -- 0.23449 0.25637 0.26990 0.34212 0.40888 Alpha virt. eigenvalues -- 0.48240 0.48783 0.53091 0.55208 0.58238 Alpha virt. eigenvalues -- 0.58618 0.60159 0.60871 0.63739 0.64301 Alpha virt. eigenvalues -- 0.64843 0.66196 0.72428 0.73469 0.76571 Alpha virt. eigenvalues -- 0.83403 0.85027 0.85170 0.86529 0.87671 Alpha virt. eigenvalues -- 0.90954 0.91251 0.94333 0.95277 0.96497 Alpha virt. eigenvalues -- 1.06372 1.06654 1.08618 1.16681 1.25052 Alpha virt. eigenvalues -- 1.34598 1.38550 1.41080 1.50872 1.51729 Alpha virt. eigenvalues -- 1.57957 1.59783 1.70359 1.72749 1.85269 Alpha virt. eigenvalues -- 1.86123 1.90189 1.93383 1.94363 2.00721 Alpha virt. eigenvalues -- 2.03631 2.05508 2.18146 2.18762 2.22657 Alpha virt. eigenvalues -- 2.23837 2.32786 2.38322 2.38944 2.52018 Alpha virt. eigenvalues -- 2.53038 2.56013 2.60915 2.67923 2.69183 Alpha virt. eigenvalues -- 2.74445 2.94600 3.17503 4.09917 4.16101 Alpha virt. eigenvalues -- 4.17200 4.37322 4.38670 4.60243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031104 0.372884 0.364910 0.359881 -0.036882 -0.032892 2 C 0.372884 5.031033 -0.032896 -0.036852 0.359936 0.364899 3 H 0.364910 -0.032896 0.599585 -0.037757 -0.006984 -0.000079 4 H 0.359881 -0.036852 -0.037757 0.606462 0.006693 -0.006982 5 H -0.036882 0.359936 -0.006984 0.006693 0.606461 -0.037757 6 H -0.032892 0.364899 -0.000079 -0.006982 -0.037757 0.599599 7 C -0.027991 0.372015 0.003795 0.001457 -0.041302 -0.029614 8 H 0.003780 -0.051555 -0.000140 0.000034 0.002531 -0.004154 9 C -0.027388 -0.035434 0.000777 0.003806 -0.007366 0.003142 10 H -0.000093 0.006482 0.000009 0.000007 -0.000178 -0.000148 11 C -0.035409 -0.027357 0.003138 -0.007373 0.003797 0.000777 12 H 0.006481 -0.000092 -0.000148 -0.000178 0.000006 0.000009 13 C 0.371980 -0.028026 -0.029609 -0.041261 0.001476 0.003796 14 H -0.051552 0.003779 -0.004156 0.002537 0.000035 -0.000140 7 8 9 10 11 12 1 C -0.027991 0.003780 -0.027388 -0.000093 -0.035409 0.006481 2 C 0.372015 -0.051555 -0.035434 0.006482 -0.027357 -0.000092 3 H 0.003795 -0.000140 0.000777 0.000009 0.003138 -0.000148 4 H 0.001457 0.000034 0.003806 0.000007 -0.007373 -0.000178 5 H -0.041302 0.002531 -0.007366 -0.000178 0.003797 0.000006 6 H -0.029614 -0.004154 0.003142 -0.000148 0.000777 0.000009 7 C 4.934187 0.361436 0.665069 -0.050028 -0.032217 0.005831 8 H 0.361436 0.600765 -0.035836 -0.008029 0.005069 -0.000167 9 C 0.665069 -0.035836 4.826536 0.361586 0.436018 -0.047872 10 H -0.050028 -0.008029 0.361586 0.614987 -0.047874 -0.005108 11 C -0.032217 0.005069 0.436018 -0.047874 4.826510 0.361579 12 H 0.005831 -0.000167 -0.047872 -0.005108 0.361579 0.614980 13 C -0.039851 0.000277 -0.032199 0.005828 0.665111 -0.050015 14 H 0.000277 0.000013 0.005068 -0.000167 -0.035831 -0.008026 13 14 1 C 0.371980 -0.051552 2 C -0.028026 0.003779 3 H -0.029609 -0.004156 4 H -0.041261 0.002537 5 H 0.001476 0.000035 6 H 0.003796 -0.000140 7 C -0.039851 0.000277 8 H 0.000277 0.000013 9 C -0.032199 0.005068 10 H 0.005828 -0.000167 11 C 0.665111 -0.035831 12 H -0.050015 -0.008026 13 C 4.934108 0.361428 14 H 0.361428 0.600744 Mulliken charges: 1 1 C -0.298812 2 C -0.298816 3 H 0.139556 4 H 0.149527 5 H 0.149534 6 H 0.139544 7 C -0.123063 8 H 0.125978 9 C -0.115907 10 H 0.122727 11 C -0.115938 12 H 0.122722 13 C -0.123043 14 H 0.125992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009729 2 C -0.009738 7 C 0.002915 9 C 0.006820 11 C 0.006784 13 C 0.002949 Electronic spatial extent (au): = 508.2687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3776 Y= -0.0006 Z= 0.0007 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2375 YY= -34.5685 ZZ= -38.5585 XY= 0.0002 XZ= -0.0011 YZ= 0.3952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5507 YY= 1.2197 ZZ= -2.7703 XY= 0.0002 XZ= -0.0011 YZ= 0.3952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8071 YYY= -0.0019 ZZZ= 0.0014 XYY= -0.2138 XXY= 0.0086 XXZ= -0.0032 XZZ= -2.6625 YZZ= -0.0047 YYZ= 0.0071 XYZ= 0.6634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9001 YYYY= -295.4903 ZZZZ= -60.8054 XXXY= 0.0068 XXXZ= -0.0213 YYYX= -0.0188 YYYZ= 4.1034 ZZZX= 0.0036 ZZZY= -1.8310 XXYY= -102.1069 XXZZ= -65.2234 YYZZ= -67.0483 XXYZ= 2.9906 YYXZ= 0.0027 ZZXY= 0.0040 N-N= 2.185580796826D+02 E-N=-9.769056173612D+02 KE= 2.310703896694D+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 -0.000021250 0.000016012 0.000004685 2 6 -0.000002071 -0.000020899 -0.000038747 3 1 0.000011317 -0.000010514 0.000008879 4 1 0.000000891 -0.000002523 0.000014318 5 1 -0.000002909 0.000008971 -0.000014418 6 1 0.000016272 0.000006107 -0.000012234 7 6 0.000034381 0.000058177 0.000157742 8 1 0.000005230 -0.000001567 -0.000070585 9 6 -0.000030722 -0.000059351 -0.000057020 10 1 -0.000007526 0.000004240 0.000004848 11 6 -0.000001802 0.000009637 -0.000053151 12 1 0.000001714 -0.000004498 0.000031932 13 6 0.000003380 -0.000000914 0.000019506 14 1 -0.000006907 -0.000002878 0.000004245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157742 RMS 0.000034730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062853 RMS 0.000012534 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00561 0.01176 0.01340 0.01549 0.01952 Eigenvalues --- 0.01982 0.02323 0.03781 0.04058 0.05442 Eigenvalues --- 0.05895 0.09165 0.09278 0.09404 0.12010 Eigenvalues --- 0.15955 0.15958 0.15996 0.15998 0.20498 Eigenvalues --- 0.20730 0.21999 0.27656 0.30039 0.30495 Eigenvalues --- 0.33281 0.33281 0.34091 0.34092 0.35057 Eigenvalues --- 0.35058 0.35074 0.35075 0.35097 0.53434 Eigenvalues --- 0.55316 RFO step: Lambda=-3.31341856D-07 EMin= 5.61189329D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028935 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91006 0.00000 0.00000 0.00000 0.00000 2.91007 R2 2.07176 0.00002 0.00000 0.00005 0.00005 2.07181 R3 2.08561 -0.00001 0.00000 -0.00003 -0.00003 2.08558 R4 2.85753 0.00000 0.00000 -0.00001 -0.00001 2.85752 R5 2.08561 -0.00001 0.00000 -0.00004 -0.00004 2.08558 R6 2.07176 0.00002 0.00000 0.00006 0.00006 2.07181 R7 2.85752 0.00000 0.00000 0.00003 0.00003 2.85754 R8 2.05581 0.00001 0.00000 0.00002 0.00002 2.05583 R9 2.53839 0.00006 0.00000 0.00012 0.00012 2.53850 R10 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 R11 2.77276 -0.00001 0.00000 -0.00004 -0.00004 2.77272 R12 2.05554 0.00001 0.00000 0.00001 0.00001 2.05556 R13 2.53850 -0.00001 0.00000 -0.00003 -0.00003 2.53847 R14 2.05582 0.00000 0.00000 0.00001 0.00001 2.05583 A1 1.91879 0.00000 0.00000 0.00000 0.00000 1.91880 A2 1.91173 -0.00001 0.00000 -0.00006 -0.00006 1.91167 A3 1.95316 0.00002 0.00000 0.00015 0.00015 1.95331 A4 1.84952 0.00000 0.00000 -0.00004 -0.00004 1.84947 A5 1.93505 0.00000 0.00000 -0.00002 -0.00002 1.93502 A6 1.89241 -0.00001 0.00000 -0.00003 -0.00003 1.89238 A7 1.91169 0.00000 0.00000 -0.00002 -0.00002 1.91168 A8 1.91882 0.00000 0.00000 -0.00003 -0.00003 1.91878 A9 1.95316 0.00000 0.00000 0.00015 0.00015 1.95331 A10 1.84952 0.00000 0.00000 -0.00004 -0.00004 1.84948 A11 1.89243 -0.00001 0.00000 -0.00009 -0.00009 1.89233 A12 1.93505 0.00000 0.00000 0.00002 0.00002 1.93507 A13 2.07093 0.00001 0.00000 0.00005 0.00005 2.07097 A14 2.10160 -0.00001 0.00000 0.00009 0.00009 2.10169 A15 2.10840 0.00000 0.00000 0.00002 0.00002 2.10841 A16 2.10713 0.00000 0.00000 -0.00003 -0.00003 2.10710 A17 2.10689 0.00000 0.00000 0.00005 0.00005 2.10695 A18 2.06899 0.00000 0.00000 -0.00003 -0.00003 2.06896 A19 2.06894 0.00001 0.00000 0.00006 0.00006 2.06900 A20 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10691 A21 2.10714 -0.00001 0.00000 -0.00004 -0.00004 2.10710 A22 2.10169 0.00000 0.00000 -0.00002 -0.00002 2.10166 A23 2.07094 0.00001 0.00000 0.00004 0.00004 2.07099 A24 2.10843 -0.00001 0.00000 -0.00003 -0.00003 2.10840 D1 -0.79528 0.00000 0.00000 0.00051 0.00051 -0.79477 D2 1.23027 0.00000 0.00000 0.00044 0.00044 1.23071 D3 -2.89452 0.00001 0.00000 0.00055 0.00055 -2.89397 D4 -2.82084 0.00000 0.00000 0.00060 0.00060 -2.82024 D5 -0.79529 0.00000 0.00000 0.00053 0.00053 -0.79476 D6 1.36311 0.00001 0.00000 0.00064 0.00064 1.36374 D7 1.36310 0.00000 0.00000 0.00059 0.00059 1.36369 D8 -2.89454 0.00000 0.00000 0.00052 0.00052 -2.89402 D9 -0.73614 0.00001 0.00000 0.00062 0.00062 -0.73552 D10 0.52431 0.00000 0.00000 0.00022 0.00022 0.52453 D11 -2.68667 0.00000 0.00000 -0.00002 -0.00002 -2.68669 D12 2.67352 0.00001 0.00000 0.00032 0.00032 2.67383 D13 -0.53745 0.00000 0.00000 0.00007 0.00007 -0.53738 D14 -1.58618 0.00000 0.00000 0.00023 0.00023 -1.58595 D15 1.48604 0.00000 0.00000 -0.00002 -0.00002 1.48602 D16 -2.68783 0.00002 0.00000 0.00113 0.00113 -2.68670 D17 0.52546 -0.00002 0.00000 -0.00137 -0.00137 0.52409 D18 1.48491 0.00002 0.00000 0.00112 0.00112 1.48603 D19 -1.58499 -0.00002 0.00000 -0.00138 -0.00138 -1.58637 D20 -0.53859 0.00002 0.00000 0.00121 0.00121 -0.53739 D21 2.67470 -0.00002 0.00000 -0.00129 -0.00129 2.67340 D22 3.08633 0.00001 0.00000 0.00083 0.00083 3.08717 D23 -0.03508 0.00001 0.00000 0.00120 0.00120 -0.03388 D24 0.01799 -0.00003 0.00000 -0.00172 -0.00172 0.01627 D25 -3.10342 -0.00003 0.00000 -0.00136 -0.00136 -3.10478 D26 2.92286 -0.00001 0.00000 -0.00103 -0.00103 2.92183 D27 -0.23960 0.00000 0.00000 -0.00026 -0.00026 -0.23986 D28 -0.19899 -0.00001 0.00000 -0.00067 -0.00067 -0.19966 D29 2.92174 0.00001 0.00000 0.00010 0.00010 2.92184 D30 -0.03389 0.00000 0.00000 -0.00044 -0.00044 -0.03434 D31 -3.10460 0.00000 0.00000 -0.00020 -0.00020 -3.10480 D32 3.08638 0.00001 0.00000 0.00034 0.00034 3.08672 D33 0.01567 0.00001 0.00000 0.00059 0.00059 0.01626 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.656889D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1037 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5121 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1037 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5121 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4673 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9388 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5343 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.9081 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9696 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.87 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.4271 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.532 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.9401 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.9079 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.9698 -DE/DX = 0.0 ! ! A11 A(5,2,7) 108.4281 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.8702 -DE/DX = 0.0 ! ! A13 A(2,7,8) 118.6554 -DE/DX = 0.0 ! ! A14 A(2,7,9) 120.4126 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.8022 -DE/DX = 0.0 ! ! A16 A(7,9,10) 120.7296 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7162 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.5444 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.5414 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7175 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7301 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.4178 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.6563 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8043 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -45.5664 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 70.4892 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -165.8438 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -161.6225 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -45.5668 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 78.1002 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 78.0997 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -165.8447 -DE/DX = 0.0 ! ! D9 D(13,1,2,7) -42.1777 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) 30.0406 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -153.9347 -DE/DX = 0.0 ! ! D12 D(3,1,13,11) 153.1813 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -30.7939 -DE/DX = 0.0 ! ! D14 D(4,1,13,11) -90.8813 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) 85.1435 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -154.0015 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 30.1064 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 85.0791 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -90.813 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -30.8591 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 153.2487 -DE/DX = 0.0 ! ! D22 D(2,7,9,10) 176.8339 -DE/DX = 0.0 ! ! D23 D(2,7,9,11) -2.0098 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 1.0308 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -177.8129 -DE/DX = 0.0 ! ! D26 D(7,9,11,12) 167.4673 -DE/DX = 0.0 ! ! D27 D(7,9,11,13) -13.7282 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -11.4012 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 167.4033 -DE/DX = 0.0 ! ! D30 D(9,11,13,1) -1.9419 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) -177.8805 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) 176.8364 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.8978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196829 -0.729377 -0.239508 2 6 0 1.193777 0.734126 0.239617 3 1 0 2.039494 -1.268041 0.209598 4 1 0 1.363259 -0.760292 -1.330109 5 1 0 1.359542 0.765662 1.330300 6 1 0 2.034495 1.276181 -0.209052 7 6 0 -0.116507 1.424755 -0.064904 8 1 0 -0.120967 2.506124 -0.183753 9 6 0 -1.261676 0.723752 -0.103880 10 1 0 -2.213462 1.222872 -0.271720 11 6 0 -1.258752 -0.728709 0.104116 12 1 0 -2.208591 -1.231667 0.271541 13 6 0 -0.110828 -1.425265 0.064373 14 1 0 -0.110833 -2.506525 0.184313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539939 0.000000 3 H 1.096330 2.173663 0.000000 4 H 1.103660 2.173948 1.756645 0.000000 5 H 2.173917 1.103658 2.419557 3.066973 0.000000 6 H 2.173678 1.096328 2.578441 2.419617 1.756643 7 C 2.528957 1.512133 3.460468 2.926582 2.135350 8 H 3.494018 2.246724 4.366536 3.766501 2.741071 9 C 2.859060 2.479384 3.868234 3.255197 2.988212 10 H 3.929682 3.479887 4.952166 4.224460 3.942317 11 C 2.479507 2.858871 3.343715 2.988803 3.254556 12 H 3.479993 3.929563 4.248692 3.942790 4.223963 13 C 1.512141 2.528967 2.160948 2.135346 2.926554 14 H 2.246744 3.493835 2.481610 2.741487 3.765966 6 7 8 9 10 6 H 0.000000 7 C 2.160940 0.000000 8 H 2.481817 1.087890 0.000000 9 C 3.343798 1.343256 2.117651 0.000000 10 H 4.248754 2.116778 2.456218 1.087744 0.000000 11 C 3.868221 2.443501 3.441158 1.467281 2.204857 12 H 4.952176 3.398027 4.305409 2.204825 2.513945 13 C 3.460489 2.852956 3.939224 2.443570 3.398037 14 H 4.366467 3.939176 5.026154 3.441247 4.305510 11 12 13 14 11 C 0.000000 12 H 1.087746 0.000000 13 C 1.343317 2.116839 0.000000 14 H 2.117730 2.456310 1.087892 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 -1.196827 0.729381 -0.239508 2 6 0 -1.193779 -0.734122 0.239617 3 1 0 -2.039490 1.268048 0.209598 4 1 0 -1.363257 0.760296 -1.330109 5 1 0 -1.359545 -0.765658 1.330300 6 1 0 -2.034499 -1.276174 -0.209052 7 6 0 0.116502 -1.424755 -0.064904 8 1 0 0.120959 -2.506124 -0.183753 9 6 0 1.261674 -0.723756 -0.103880 10 1 0 2.213458 -1.222879 -0.271720 11 6 0 1.258754 0.728705 0.104116 12 1 0 2.208595 1.231660 0.271541 13 6 0 0.110832 1.425265 0.064373 14 1 0 0.110841 2.506525 0.184313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0544545 5.0412527 2.6737150 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d)\C6H8\YF1411\13-Feb-2014\0\ \# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,1. 196829,-0.729377,-0.239508\C,1.193777,0.734126,0.239617\H,2.039494,-1. 268041,0.209598\H,1.363259,-0.760292,-1.330109\H,1.359542,0.765662,1.3 303\H,2.034495,1.276181,-0.209052\C,-0.116507,1.424755,-0.064904\H,-0. 120967,2.506124,-0.183753\C,-1.261676,0.723752,-0.10388\H,-2.213462,1. 222872,-0.27172\C,-1.258752,-0.728709,0.104116\H,-2.208591,-1.231667,0 .271541\C,-0.110828,-1.425265,0.064373\H,-0.110833,-2.506525,0.184313\ \Version=EM64M-G09RevD.01\State=1-A\HF=-233.4189361\RMSD=8.049e-09\RMS F=3.473e-05\Dipole=0.1485494,0.0002508,0.0002654\Quadrupole=1.1528876, 0.9067936,-2.0596812,0.0001442,0.0008482,-0.2938328\PG=C01 [X(C6H8)]\\ @ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 2 minutes 48.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 16:40:50 2014.