Entering Link 1 = C:\G09W\l1.exe PID= 3688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\HEXADIENE_CI_OPT4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95658 0.21883 -0.14605 C -1.87019 -0.45403 0.16896 H -3.87323 -0.2749 -0.40705 H -2.97555 1.2933 -0.15319 H -1.88997 -1.53078 0.16509 C -0.54387 0.1701 0.52695 H -0.64938 1.24715 0.6014 H -0.21014 -0.19661 1.49267 C 0.54407 -0.17013 -0.52758 H 0.64963 -1.24718 -0.60196 H 0.21038 0.19654 -1.4933 C 1.87032 0.45404 -0.16949 H 1.89045 1.53078 -0.16689 C 2.95626 -0.2188 0.14713 H 3.87286 0.27494 0.4083 H 2.97489 -1.29327 0.15545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0747 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8671 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8238 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3089 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.678 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8111 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.503 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9671 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9721 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3513 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7128 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4072 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3436 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4073 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3465 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3467 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7148 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9657 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9732 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5055 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8088 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6777 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8674 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3096 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.1801 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.1085 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.989 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -1.0826 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 6.7081 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 125.1621 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -114.7323 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -174.3235 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -55.8694 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 64.2362 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.2387 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.9367 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9954 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8293 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.234 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8242 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9995 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9372 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.3155 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6468 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.248 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7898 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7916 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2462 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.0966 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0956 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1746 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9824 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956581 0.218834 -0.146053 2 6 0 -1.870185 -0.454033 0.168962 3 1 0 -3.873232 -0.274898 -0.407047 4 1 0 -2.975549 1.293295 -0.153191 5 1 0 -1.889971 -1.530782 0.165090 6 6 0 -0.543871 0.170095 0.526951 7 1 0 -0.649375 1.247147 0.601397 8 1 0 -0.210135 -0.196607 1.492665 9 6 0 0.544069 -0.170127 -0.527576 10 1 0 0.649632 -1.247177 -0.601964 11 1 0 0.210380 0.196544 -1.493304 12 6 0 1.870315 0.454040 -0.169494 13 1 0 1.890452 1.530777 -0.166887 14 6 0 2.956262 -0.218804 0.147126 15 1 0 3.872857 0.274937 0.408295 16 1 0 2.974887 -1.293266 0.155450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316146 0.000000 3 H 1.073377 2.091907 0.000000 4 H 1.074652 2.092550 1.824694 0.000000 5 H 2.072588 1.076938 2.416177 3.042235 0.000000 6 C 2.505290 1.508907 3.486404 2.763554 2.199071 7 H 2.634257 2.138081 3.704974 2.445939 3.073489 8 H 3.225051 2.138744 4.127144 3.546289 2.522762 9 C 3.542796 2.528713 4.420187 3.830076 2.873277 10 H 3.919415 2.751887 4.630293 4.449419 2.668031 11 H 3.441689 2.741374 4.251835 3.626142 3.185184 12 C 4.832680 3.863999 5.794490 4.918029 4.265116 13 H 5.021490 4.265519 6.044683 4.871812 4.875956 14 C 5.936261 4.832225 6.852171 6.128867 5.020715 15 H 6.852129 5.794067 7.808265 6.946437 6.044002 16 H 6.128594 4.917237 6.946237 6.495633 4.870662 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085566 1.752631 0.000000 9 C 1.552866 2.169690 2.156594 0.000000 10 H 2.169691 3.058946 2.496070 1.084764 0.000000 11 H 2.156623 2.496141 3.040956 1.085554 1.752644 12 C 2.528627 2.751750 2.741238 1.508886 2.138045 13 H 2.873812 2.668600 3.185975 2.199072 3.073427 14 C 3.542095 3.918672 3.440500 2.505248 2.634242 15 H 4.419565 4.629586 4.250769 3.486369 3.704947 16 H 3.828981 4.448353 3.624248 2.763484 2.445938 11 12 13 14 15 11 H 0.000000 12 C 2.138729 0.000000 13 H 2.522341 1.076928 0.000000 14 C 3.225429 1.316149 2.072580 0.000000 15 H 4.127464 2.091911 2.416174 1.073376 0.000000 16 H 3.546889 2.092545 3.042223 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.956581 0.218834 0.146053 2 6 0 1.870185 -0.454033 -0.168962 3 1 0 3.873232 -0.274898 0.407047 4 1 0 2.975549 1.293295 0.153191 5 1 0 1.889971 -1.530782 -0.165090 6 6 0 0.543871 0.170095 -0.526951 7 1 0 0.649375 1.247147 -0.601397 8 1 0 0.210135 -0.196607 -1.492665 9 6 0 -0.544069 -0.170127 0.527576 10 1 0 -0.649632 -1.247177 0.601964 11 1 0 -0.210380 0.196544 1.493304 12 6 0 -1.870315 0.454040 0.169494 13 1 0 -1.890452 1.530777 0.166887 14 6 0 -2.956262 -0.218804 -0.147126 15 1 0 -3.872857 0.274937 -0.408295 16 1 0 -2.974887 -1.293266 -0.155450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9071304 1.3637872 1.3465546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0929833166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535287 A.U. after 11 cycles Convg = 0.4052D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52797 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28204 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43785 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94067 0.98692 0.99997 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09461 1.10509 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21500 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42242 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76260 1.81095 1.98569 2.16358 2.22780 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195529 0.544596 0.396009 0.399800 -0.040981 -0.080071 2 C 0.544596 5.268797 -0.051142 -0.054802 0.398234 0.273823 3 H 0.396009 -0.051142 0.466153 -0.021669 -0.002115 0.002628 4 H 0.399800 -0.054802 -0.021669 0.469530 0.002310 -0.001949 5 H -0.040981 0.398234 -0.002115 0.002310 0.459322 -0.040155 6 C -0.080071 0.273823 0.002628 -0.001949 -0.040155 5.462911 7 H 0.001786 -0.049635 0.000055 0.002263 0.002211 0.391650 8 H 0.000945 -0.045519 -0.000059 0.000058 -0.000549 0.382648 9 C 0.000765 -0.082142 -0.000070 0.000056 -0.000141 0.234606 10 H 0.000182 -0.000106 0.000000 0.000003 0.001405 -0.043498 11 H 0.000914 0.000961 -0.000010 0.000061 0.000209 -0.049117 12 C -0.000055 0.004458 0.000001 -0.000001 -0.000032 -0.082175 13 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 14 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000761 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001786 0.000945 0.000765 0.000182 0.000914 -0.000055 2 C -0.049635 -0.045519 -0.082142 -0.000106 0.000961 0.004458 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 H 0.002263 0.000058 0.000056 0.000003 0.000061 -0.000001 5 H 0.002211 -0.000549 -0.000141 0.001405 0.000209 -0.000032 6 C 0.391650 0.382648 0.234606 -0.043498 -0.049117 -0.082175 7 H 0.499278 -0.022577 -0.043496 0.002813 -0.001045 -0.000105 8 H -0.022577 0.500988 -0.049127 -0.001046 0.003367 0.000960 9 C -0.043496 -0.049127 5.462920 0.391654 0.382654 0.273843 10 H 0.002813 -0.001046 0.391654 0.499281 -0.022578 -0.049637 11 H -0.001045 0.003367 0.382654 -0.022578 0.500979 -0.045511 12 C -0.000105 0.000960 0.273843 -0.049637 -0.045511 5.268839 13 H 0.001402 0.000209 -0.040150 0.002211 -0.000554 0.398239 14 C 0.000182 0.000919 -0.080097 0.001784 0.000952 0.544571 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051139 16 H 0.000003 0.000062 -0.001950 0.002263 0.000058 -0.054806 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 C -0.000032 -0.000055 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000761 -0.000070 0.000056 7 H 0.001402 0.000182 0.000000 0.000003 8 H 0.000209 0.000919 -0.000010 0.000062 9 C -0.040150 -0.080097 0.002628 -0.001950 10 H 0.002211 0.001784 0.000055 0.002263 11 H -0.000554 0.000952 -0.000059 0.000058 12 C 0.398239 0.544571 -0.051139 -0.054806 13 H 0.459305 -0.040982 -0.002115 0.002310 14 C -0.040982 5.195556 0.396010 0.399802 15 H -0.002115 0.396010 0.466146 -0.021668 16 H 0.002310 0.399802 -0.021668 0.469534 Mulliken atomic charges: 1 1 C -0.419421 2 C -0.207434 3 H 0.210219 4 H 0.204342 5 H 0.220282 6 C -0.451911 7 H 0.215215 8 H 0.228733 9 C -0.451954 10 H 0.215213 11 H 0.228717 12 C -0.207450 13 H 0.220292 14 C -0.419403 15 H 0.210221 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004860 2 C 0.012847 6 C -0.007963 9 C -0.008023 12 C 0.012843 14 C -0.004843 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1951 ZZ= -42.0923 XY= 0.0372 XZ= 1.6273 YZ= 0.2404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8672 ZZ= -3.0300 XY= 0.0372 XZ= 1.6273 YZ= 0.2404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0100 YYY= 0.0004 ZZZ= 0.0023 XYY= -0.0003 XXY= 0.0054 XXZ= -0.0101 XZZ= -0.0044 YZZ= 0.0003 YYZ= 0.0009 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1993 YYYY= -93.2279 ZZZZ= -87.8053 XXXY= -3.9137 XXXZ= 36.2258 YYYX= 1.7146 YYYZ= 0.1341 ZZZX= 1.0230 ZZZY= 1.3284 XXYY= -183.2135 XXZZ= -217.9049 YYZZ= -33.4082 XXYZ= -1.2229 YYXZ= 0.6198 ZZXY= 0.2030 N-N= 2.130929833166D+02 E-N=-9.643608653017D+02 KE= 2.312828365395D+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 0.000000075 -0.000000453 -0.000008394 2 6 0.000013011 -0.000001027 0.000000721 3 1 0.000000321 0.000000066 0.000000243 4 1 -0.000000587 0.000000850 0.000002814 5 1 -0.000003439 0.000000790 0.000004019 6 6 -0.000026581 0.000001976 0.000012293 7 1 0.000005281 -0.000001606 -0.000002443 8 1 0.000005340 -0.000002381 -0.000007221 9 6 0.000020957 -0.000004828 -0.000011767 10 1 -0.000010123 0.000000783 0.000003201 11 1 -0.000009161 0.000000740 0.000000886 12 6 0.000004401 -0.000000328 0.000001816 13 1 -0.000000305 0.000004696 0.000003177 14 6 -0.000001965 0.000000308 0.000002708 15 1 0.000001373 -0.000000638 -0.000003240 16 1 0.000001404 0.000001051 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026581 RMS 0.000006688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008197 RMS 0.000003363 Search for a local minimum. Step number 1 out of a maximum of 78 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 --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09093 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27409 0.31461 0.31463 Eigenvalues --- 0.35330 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-1.20385929D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020635 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R5 2.85142 -0.00001 0.00000 -0.00003 -0.00003 2.85140 R6 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 2.93449 0.00001 0.00000 0.00002 0.00002 2.93451 R9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R10 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R11 2.85138 0.00001 0.00000 0.00002 0.00002 2.85141 R12 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A2 2.12623 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A4 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08876 A5 2.17836 0.00000 0.00000 0.00000 0.00000 2.17836 A6 2.01591 0.00000 0.00000 0.00002 0.00002 2.01593 A7 1.91929 0.00001 0.00000 0.00004 0.00004 1.91933 A8 1.91937 0.00000 0.00000 0.00004 0.00004 1.91942 A9 1.94345 0.00000 0.00000 -0.00003 -0.00003 1.94342 A10 1.87994 0.00000 0.00000 0.00003 0.00003 1.87998 A11 1.90952 0.00000 0.00000 -0.00005 -0.00005 1.90947 A12 1.89095 0.00000 0.00000 -0.00004 -0.00004 1.89091 A13 1.90952 -0.00001 0.00000 -0.00006 -0.00006 1.90946 A14 1.89100 -0.00001 0.00000 -0.00008 -0.00008 1.89092 A15 1.94337 0.00000 0.00000 0.00000 0.00000 1.94337 A16 1.87998 0.00000 0.00000 0.00001 0.00001 1.87998 A17 1.91926 0.00001 0.00000 0.00008 0.00008 1.91935 A18 1.91939 0.00000 0.00000 0.00005 0.00005 1.91944 A19 2.01595 0.00000 0.00000 0.00000 0.00000 2.01595 A20 2.17833 0.00000 0.00000 0.00001 0.00001 2.17834 A21 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08876 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A24 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 D1 0.00314 0.00000 0.00000 0.00001 0.00001 0.00315 D2 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D3 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D4 -0.01890 0.00000 0.00000 -0.00008 -0.00008 -0.01898 D5 0.11708 0.00000 0.00000 0.00031 0.00031 0.11739 D6 2.18449 0.00001 0.00000 0.00041 0.00041 2.18490 D7 -2.00246 0.00000 0.00000 0.00037 0.00037 -2.00209 D8 -3.04252 0.00000 0.00000 0.00030 0.00030 -3.04222 D9 -0.97511 0.00001 0.00000 0.00039 0.00039 -0.97471 D10 1.12113 0.00000 0.00000 0.00035 0.00035 1.12149 D11 -1.01646 0.00000 0.00000 0.00000 0.00000 -1.01646 D12 1.02864 0.00000 0.00000 -0.00008 -0.00008 1.02856 D13 3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14152 D14 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14151 D15 -1.09658 0.00000 0.00000 -0.00008 -0.00008 -1.09666 D16 1.01638 0.00000 0.00000 -0.00007 -0.00007 1.01630 D17 1.09649 0.00000 0.00000 0.00000 0.00000 1.09649 D18 3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14151 D19 -1.02865 0.00000 0.00000 -0.00006 -0.00006 -1.02871 D20 -1.12252 0.00000 0.00000 0.00010 0.00010 -1.12242 D21 2.00096 0.00000 0.00000 0.00009 0.00009 2.00106 D22 3.04120 0.00000 0.00000 0.00012 0.00012 3.04132 D23 -0.11850 0.00000 0.00000 0.00011 0.00011 -0.11839 D24 0.97375 0.00000 0.00000 0.00003 0.00003 0.97378 D25 -2.18596 0.00000 0.00000 0.00002 0.00002 -2.18593 D26 -3.12583 0.00000 0.00000 -0.00009 -0.00009 -3.12592 D27 0.01912 0.00000 0.00000 -0.00002 -0.00002 0.01911 D28 -0.00305 0.00000 0.00000 -0.00010 -0.00010 -0.00315 D29 -3.14129 0.00000 0.00000 -0.00003 -0.00003 -3.14131 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-6.019328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0747 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8671 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8238 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3089 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.678 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8111 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.503 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9671 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9721 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3513 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7128 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4072 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3436 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4073 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3465 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3467 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7148 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9657 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9732 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5055 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6777 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3096 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1801 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.1085 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.989 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -1.0826 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 6.7081 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 125.1621 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -114.7323 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -174.3235 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -55.8694 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 64.2362 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.2387 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.9367 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9954 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8293 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.234 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8242 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9995 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9372 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3155 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6468 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.248 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7898 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7916 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2462 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.0966 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0956 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1746 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956581 0.218834 -0.146053 2 6 0 -1.870185 -0.454033 0.168962 3 1 0 -3.873232 -0.274898 -0.407047 4 1 0 -2.975549 1.293295 -0.153191 5 1 0 -1.889971 -1.530782 0.165090 6 6 0 -0.543871 0.170095 0.526951 7 1 0 -0.649375 1.247147 0.601397 8 1 0 -0.210135 -0.196607 1.492665 9 6 0 0.544069 -0.170127 -0.527576 10 1 0 0.649632 -1.247177 -0.601964 11 1 0 0.210380 0.196544 -1.493304 12 6 0 1.870315 0.454040 -0.169494 13 1 0 1.890452 1.530777 -0.166887 14 6 0 2.956262 -0.218804 0.147126 15 1 0 3.872857 0.274937 0.408295 16 1 0 2.974887 -1.293266 0.155450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316146 0.000000 3 H 1.073377 2.091907 0.000000 4 H 1.074652 2.092550 1.824694 0.000000 5 H 2.072588 1.076938 2.416177 3.042235 0.000000 6 C 2.505290 1.508907 3.486404 2.763554 2.199071 7 H 2.634257 2.138081 3.704974 2.445939 3.073489 8 H 3.225051 2.138744 4.127144 3.546289 2.522762 9 C 3.542796 2.528713 4.420187 3.830076 2.873277 10 H 3.919415 2.751887 4.630293 4.449419 2.668031 11 H 3.441689 2.741374 4.251835 3.626142 3.185184 12 C 4.832680 3.863999 5.794490 4.918029 4.265116 13 H 5.021490 4.265519 6.044683 4.871812 4.875956 14 C 5.936261 4.832225 6.852171 6.128867 5.020715 15 H 6.852129 5.794067 7.808265 6.946437 6.044002 16 H 6.128594 4.917237 6.946237 6.495633 4.870662 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085566 1.752631 0.000000 9 C 1.552866 2.169690 2.156594 0.000000 10 H 2.169691 3.058946 2.496070 1.084764 0.000000 11 H 2.156623 2.496141 3.040956 1.085554 1.752644 12 C 2.528627 2.751750 2.741238 1.508886 2.138045 13 H 2.873812 2.668600 3.185975 2.199072 3.073427 14 C 3.542095 3.918672 3.440500 2.505248 2.634242 15 H 4.419565 4.629586 4.250769 3.486369 3.704947 16 H 3.828981 4.448353 3.624248 2.763484 2.445938 11 12 13 14 15 11 H 0.000000 12 C 2.138729 0.000000 13 H 2.522341 1.076928 0.000000 14 C 3.225429 1.316149 2.072580 0.000000 15 H 4.127464 2.091911 2.416174 1.073376 0.000000 16 H 3.546889 2.092545 3.042223 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.956581 0.218834 0.146053 2 6 0 1.870185 -0.454033 -0.168962 3 1 0 3.873232 -0.274898 0.407047 4 1 0 2.975549 1.293295 0.153191 5 1 0 1.889971 -1.530782 -0.165090 6 6 0 0.543871 0.170095 -0.526951 7 1 0 0.649375 1.247147 -0.601397 8 1 0 0.210135 -0.196607 -1.492665 9 6 0 -0.544069 -0.170127 0.527576 10 1 0 -0.649632 -1.247177 0.601964 11 1 0 -0.210380 0.196544 1.493304 12 6 0 -1.870315 0.454040 0.169494 13 1 0 -1.890452 1.530777 0.166887 14 6 0 -2.956262 -0.218804 -0.147126 15 1 0 -3.872857 0.274937 -0.408295 16 1 0 -2.974887 -1.293266 -0.155450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9071304 1.3637872 1.3465546 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.956581,0.218834 ,-0.146053|C,-1.870185,-0.454033,0.168962|H,-3.873232,-0.274898,-0.407 047|H,-2.975549,1.293295,-0.153191|H,-1.889971,-1.530782,0.16509|C,-0. 543871,0.170095,0.526951|H,-0.649375,1.247147,0.601397|H,-0.210135,-0. 196607,1.492665|C,0.544069,-0.170127,-0.527576|H,0.649632,-1.247177,-0 .601964|H,0.21038,0.196544,-1.493304|C,1.870315,0.45404,-0.169494|H,1. 890452,1.530777,-0.166887|C,2.956262,-0.218804,0.147126|H,3.872857,0.2 74937,0.408295|H,2.974887,-1.293266,0.15545||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6925353|RMSD=4.052e-009|RMSF=6.688e-006|Dipole=0.000 0273,0.0000369,-0.0000245|Quadrupole=0.1210415,2.1316916,-2.2527331,-0 .02769,1.2098498,-0.1787555|PG=C01 [X(C6H10)]||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 11:15:17 2013.