Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-4873.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4891. 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 9-Nov-2015 ****************************************** %chk=gauche3.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=3,69=1/1; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.53741 0.6837 0.18141 H 3.14223 -0.06094 0.66607 H 2.9541 1.67144 0.12563 C 1.35228 0.40198 -0.31747 H 0.77249 1.17378 -0.79069 C 0.70281 -0.95835 -0.26267 H 0.53581 -1.32638 -1.27193 H 1.3629 -1.65961 0.23561 C -0.65962 -0.91658 0.48227 H -1.01003 -1.93648 0.61622 H -0.51506 -0.48271 1.46468 C -1.69713 -0.13567 -0.2869 H -1.95598 -0.53987 -1.25132 C -2.27526 0.97014 0.13278 H -2.04239 1.40297 1.08823 H -3.00697 1.48648 -0.45907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0751 estimate D2E/DX2 ! ! R5 R(4,6) 1.5084 estimate D2E/DX2 ! ! R6 R(6,7) 1.0872 estimate D2E/DX2 ! ! R7 R(6,8) 1.0843 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5093 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.262 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9557 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7823 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9159 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.5329 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5444 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7372 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.7437 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.7656 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5281 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.6379 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.3264 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.4632 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.1801 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.8667 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.8807 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0717 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2776 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2957 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0314 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6718 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7803 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8446 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3748 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6557 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.643 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.4025 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.4152 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -118.5955 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.6437 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.8171 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 62.3529 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.6953 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -58.2344 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -171.971 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -54.6573 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.6855 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.8026 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.8837 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -53.5409 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -50.2693 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.0444 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -170.6127 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 62.4702 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -117.1559 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.5175 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.8564 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -175.8162 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 4.5578 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3669 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8419 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9778 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2311 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 2.537409 0.683698 0.181413 2 1 0 3.142235 -0.060940 0.666070 3 1 0 2.954098 1.671440 0.125630 4 6 0 1.352277 0.401984 -0.317465 5 1 0 0.772490 1.173777 -0.790689 6 6 0 0.702806 -0.958350 -0.262673 7 1 0 0.535814 -1.326383 -1.271927 8 1 0 1.362903 -1.659610 0.235610 9 6 0 -0.659616 -0.916576 0.482271 10 1 0 -1.010034 -1.936484 0.616218 11 1 0 -0.515058 -0.482712 1.464681 12 6 0 -1.697132 -0.135669 -0.286895 13 1 0 -1.955980 -0.539869 -1.251317 14 6 0 -2.275261 0.970135 0.132775 15 1 0 -2.042394 1.402970 1.088234 16 1 0 -3.006973 1.486479 -0.459066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074799 0.000000 3 H 1.073488 1.824448 0.000000 4 C 1.316351 2.094180 2.091335 0.000000 5 H 2.073668 3.043413 2.418000 1.075062 0.000000 6 C 2.501860 2.760203 3.483517 1.508417 2.197640 7 H 3.187319 3.485772 4.097341 2.136554 2.557031 8 H 2.621735 2.430445 3.693222 2.134520 3.070824 9 C 3.587807 3.901277 4.459142 2.534934 2.835653 10 H 4.431564 4.556478 5.382577 3.452638 3.851039 11 H 3.510676 3.767156 4.297496 2.728676 3.080329 12 C 4.338434 4.932869 5.006971 3.096595 2.840333 13 H 4.872410 5.467864 5.558303 3.564229 3.254736 14 C 4.821432 5.540468 5.276180 3.699263 3.191088 15 H 4.723798 5.403854 5.095450 3.808117 3.392116 16 H 5.638692 6.439969 5.992533 4.494357 3.806849 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.084334 1.751509 0.000000 9 C 1.553345 2.161991 2.168761 0.000000 10 H 2.159402 2.515345 2.419163 1.086714 0.000000 11 H 2.166374 3.050432 2.534254 1.083635 1.754521 12 C 2.537143 2.715536 3.458211 1.509262 2.128533 13 H 2.867348 2.613057 3.805227 2.197224 2.516552 14 C 3.569918 3.892213 4.490253 2.508413 3.206704 15 H 3.864829 4.434736 4.658585 2.767591 3.527112 16 H 4.447271 4.596115 5.429205 3.488678 4.106175 11 12 13 14 15 11 H 0.000000 12 C 2.141438 0.000000 13 H 3.075088 1.077260 0.000000 14 C 2.642547 1.316495 2.073105 0.000000 15 H 2.455660 2.092270 3.042300 1.074465 0.000000 16 H 3.713241 2.092054 2.416265 1.073447 1.825246 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 -2.537409 -0.683698 0.181413 2 1 0 -3.142235 0.060940 0.666070 3 1 0 -2.954098 -1.671440 0.125630 4 6 0 -1.352277 -0.401984 -0.317465 5 1 0 -0.772490 -1.173777 -0.790689 6 6 0 -0.702806 0.958350 -0.262673 7 1 0 -0.535814 1.326383 -1.271927 8 1 0 -1.362903 1.659610 0.235610 9 6 0 0.659616 0.916576 0.482271 10 1 0 1.010034 1.936484 0.616218 11 1 0 0.515058 0.482712 1.464681 12 6 0 1.697132 0.135669 -0.286895 13 1 0 1.955980 0.539869 -1.251317 14 6 0 2.275261 -0.970135 0.132775 15 1 0 2.042394 -1.402970 1.088234 16 1 0 3.006973 -1.486479 -0.459066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049326 1.9307504 1.6598779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6670340298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722955. 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(RHF) = -231.692661171 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -- -11.17353 -11.16859 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15413 -1.09975 -1.04992 -0.97706 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18420 0.19628 0.29152 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35808 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38114 0.38940 0.43547 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95006 0.96971 1.01302 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08681 1.10361 1.11570 1.11995 1.14075 Alpha virt. eigenvalues -- 1.17224 1.19476 1.29575 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40008 1.40319 1.43619 Alpha virt. eigenvalues -- 1.44695 1.53728 1.59664 1.63881 1.66025 Alpha virt. eigenvalues -- 1.73920 1.77059 2.01311 2.08161 2.33012 Alpha virt. eigenvalues -- 2.48416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195727 0.399797 0.396771 0.544572 -0.038959 -0.080364 2 H 0.399797 0.472558 -0.021972 -0.054829 0.002189 -0.001840 3 H 0.396771 -0.021972 0.467827 -0.051758 -0.001939 0.002670 4 C 0.544572 -0.054829 -0.051758 5.290722 0.394977 0.265673 5 H -0.038959 0.002189 -0.001939 0.394977 0.441865 -0.039537 6 C -0.080364 -0.001840 0.002670 0.265673 -0.039537 5.462577 7 H 0.000667 0.000083 -0.000066 -0.048349 -0.000050 0.383738 8 H 0.001972 0.002397 0.000058 -0.050615 0.002173 0.393959 9 C 0.000537 0.000013 -0.000070 -0.090491 -0.001725 0.248895 10 H -0.000026 -0.000001 0.000001 0.004084 0.000020 -0.044817 11 H 0.000865 0.000046 -0.000011 -0.000313 0.000339 -0.041356 12 C 0.000198 -0.000001 0.000001 -0.000174 0.004260 -0.091457 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039 14 C 0.000054 0.000000 0.000000 0.000109 0.001677 0.000612 15 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000667 0.001972 0.000537 -0.000026 0.000865 0.000198 2 H 0.000083 0.002397 0.000013 -0.000001 0.000046 -0.000001 3 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 4 C -0.048349 -0.050615 -0.090491 0.004084 -0.000313 -0.000174 5 H -0.000050 0.002173 -0.001725 0.000020 0.000339 0.004260 6 C 0.383738 0.393959 0.248895 -0.044817 -0.041356 -0.091457 7 H 0.514258 -0.023294 -0.048715 -0.000456 0.003158 -0.001455 8 H -0.023294 0.491662 -0.037488 -0.002190 -0.000745 0.003523 9 C -0.048715 -0.037488 5.455898 0.386848 0.388717 0.270174 10 H -0.000456 -0.002190 0.386848 0.503799 -0.021914 -0.048679 11 H 0.003158 -0.000745 0.388717 -0.021914 0.489445 -0.048865 12 C -0.001455 0.003523 0.270174 -0.048679 -0.048865 5.288868 13 H 0.001978 -0.000037 -0.040633 -0.000656 0.002210 0.397753 14 C 0.000181 -0.000048 -0.078895 0.001063 0.001848 0.541975 15 H 0.000006 0.000000 -0.001786 0.000054 0.002248 -0.054375 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051574 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000067 0.000002 5 H 0.000078 0.001677 0.000050 0.000035 6 C 0.000039 0.000612 0.000001 -0.000071 7 H 0.001978 0.000181 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040633 -0.078895 -0.001786 0.002579 10 H -0.000656 0.001063 0.000054 -0.000063 11 H 0.002210 0.001848 0.002248 0.000054 12 C 0.397753 0.541975 -0.054375 -0.051574 13 H 0.460422 -0.041062 0.002299 -0.002096 14 C -0.041062 5.195660 0.399402 0.395992 15 H 0.002299 0.399402 0.464951 -0.021370 16 H -0.002096 0.395992 -0.021370 0.466337 Mulliken charges: 1 1 C -0.421817 2 H 0.201561 3 H 0.208488 4 C -0.203831 5 H 0.234548 6 C -0.458721 7 H 0.218316 8 H 0.218672 9 C -0.453857 10 H 0.222933 11 H 0.224274 12 C -0.210172 13 H 0.219552 14 C -0.418568 15 H 0.208449 16 H 0.210173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011768 4 C 0.030716 6 C -0.021733 9 C -0.006650 12 C 0.009379 14 C 0.000055 Electronic spatial extent (au): = 771.9294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2966 Z= -0.0513 Tot= 0.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0514 YY= -37.4362 ZZ= -39.2194 XY= -0.8891 XZ= -2.1041 YZ= -0.1641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1490 YY= 1.4661 ZZ= -0.3171 XY= -0.8891 XZ= -2.1041 YZ= -0.1641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7431 YYY= -0.4758 ZZZ= -0.0851 XYY= -0.1287 XXY= -4.9240 XXZ= 1.0546 XZZ= 4.0010 YZZ= 0.8146 YYZ= 0.1336 XYZ= -1.8068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6506 YYYY= -212.9610 ZZZZ= -90.0190 XXXY= -11.2061 XXXZ= -30.3109 YYYX= 2.8037 YYYZ= 1.4185 ZZZX= -2.5868 ZZZY= -2.9706 XXYY= -148.4990 XXZZ= -145.8357 YYZZ= -50.9719 XXYZ= 1.2972 YYXZ= 0.0188 ZZXY= -3.3501 N-N= 2.176670340298D+02 E-N=-9.735505530086D+02 KE= 2.312807338253D+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 -0.000067800 -0.000011538 0.000013584 2 1 0.000015723 -0.000004557 -0.000010582 3 1 -0.000003923 -0.000006277 -0.000016363 4 6 0.000053822 0.000023203 0.000006786 5 1 0.000005265 0.000011206 -0.000008402 6 6 -0.000046988 -0.000007546 -0.000002965 7 1 0.000006374 0.000016508 -0.000008217 8 1 -0.000002594 -0.000015104 0.000023416 9 6 0.000018452 0.000011343 0.000018631 10 1 0.000006306 0.000008668 -0.000001876 11 1 -0.000005975 -0.000015943 0.000004234 12 6 0.000051106 0.000047044 -0.000041150 13 1 -0.000023260 -0.000012820 0.000013409 14 6 -0.000019799 -0.000053057 0.000018403 15 1 0.000004319 0.000002374 -0.000000472 16 1 0.000008971 0.000006498 -0.000008435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067800 RMS 0.000022899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060269 RMS 0.000013741 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 0.00643 0.00655 0.01712 0.01721 Eigenvalues --- 0.03193 0.03193 0.03195 0.03195 0.04156 Eigenvalues --- 0.04158 0.05425 0.05439 0.09172 0.09177 Eigenvalues --- 0.12726 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27369 0.31425 0.31510 Eigenvalues --- 0.35142 0.35195 0.35476 0.35559 0.36327 Eigenvalues --- 0.36598 0.36630 0.36671 0.36793 0.36798 Eigenvalues --- 0.62813 0.62849 RFO step: Lambda=-1.38994444D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046977 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00001 0.00000 0.00002 0.00002 2.03110 R2 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02858 R3 2.48754 -0.00006 0.00000 -0.00010 -0.00010 2.48745 R4 2.03157 0.00001 0.00000 0.00002 0.00002 2.03160 R5 2.85050 0.00001 0.00000 0.00004 0.00004 2.85054 R6 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 R7 2.04909 0.00002 0.00000 0.00005 0.00005 2.04915 R8 2.93540 -0.00003 0.00000 -0.00012 -0.00012 2.93527 R9 2.05359 -0.00001 0.00000 -0.00003 -0.00003 2.05356 R10 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R11 2.85209 -0.00001 0.00000 -0.00003 -0.00003 2.85206 R12 2.03573 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48781 -0.00003 0.00000 -0.00005 -0.00005 2.48776 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02915 0.00000 0.00000 0.00001 0.00001 2.02917 A2 2.12853 0.00001 0.00000 0.00009 0.00009 2.12862 A3 2.12550 -0.00002 0.00000 -0.00010 -0.00010 2.12540 A4 2.09293 -0.00001 0.00000 -0.00005 -0.00005 2.09288 A5 2.17351 -0.00001 0.00000 -0.00002 -0.00002 2.17349 A6 2.01663 0.00001 0.00000 0.00007 0.00007 2.01671 A7 1.91528 -0.00002 0.00000 -0.00016 -0.00016 1.91512 A8 1.91539 0.00001 0.00000 0.00007 0.00007 1.91546 A9 1.95068 0.00003 0.00000 0.00011 0.00011 1.95078 A10 1.87672 0.00001 0.00000 0.00009 0.00009 1.87681 A11 1.89609 0.00001 0.00000 0.00007 0.00007 1.89616 A12 1.90811 -0.00003 0.00000 -0.00017 -0.00017 1.90793 A13 1.89304 0.00000 0.00000 -0.00012 -0.00012 1.89292 A14 1.90555 0.00001 0.00000 0.00016 0.00016 1.90571 A15 1.95244 -0.00002 0.00000 -0.00005 -0.00005 1.95239 A16 1.88287 -0.00001 0.00000 -0.00007 -0.00007 1.88280 A17 1.90366 0.00000 0.00000 -0.00007 -0.00007 1.90359 A18 1.92471 0.00001 0.00000 0.00016 0.00016 1.92486 A19 2.01229 0.00001 0.00000 0.00005 0.00005 2.01234 A20 2.18221 -0.00001 0.00000 -0.00005 -0.00005 2.18216 A21 2.08867 0.00000 0.00000 0.00001 0.00001 2.08867 A22 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A23 2.12659 0.00000 0.00000 -0.00002 -0.00002 2.12657 A24 2.03112 0.00000 0.00000 0.00001 0.00001 2.03114 D1 3.13558 0.00002 0.00000 0.00060 0.00060 3.13618 D2 0.01122 0.00001 0.00000 0.00032 0.00032 0.01154 D3 -0.00702 -0.00001 0.00000 -0.00024 -0.00024 -0.00726 D4 -3.13139 -0.00001 0.00000 -0.00052 -0.00052 -3.13191 D5 -2.06988 0.00001 0.00000 0.00022 0.00022 -2.06967 D6 -0.01124 0.00001 0.00000 0.00027 0.00027 -0.01096 D7 2.10866 0.00000 0.00000 0.00017 0.00017 2.10883 D8 1.08826 0.00000 0.00000 -0.00005 -0.00005 1.08821 D9 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D10 -1.01638 -0.00001 0.00000 -0.00010 -0.00010 -1.01648 D11 -3.00146 -0.00001 0.00000 0.00008 0.00008 -3.00138 D12 -0.95395 -0.00001 0.00000 0.00001 0.00001 -0.95394 D13 1.18134 0.00000 0.00000 0.00028 0.00028 1.18162 D14 1.16593 0.00000 0.00000 0.00016 0.00016 1.16609 D15 -3.06975 0.00000 0.00000 0.00010 0.00010 -3.06965 D16 -0.93446 0.00001 0.00000 0.00037 0.00037 -0.93410 D17 -0.87736 0.00000 0.00000 0.00011 0.00011 -0.87725 D18 1.17015 0.00000 0.00000 0.00005 0.00005 1.17019 D19 -2.97775 0.00001 0.00000 0.00032 0.00032 -2.97744 D20 1.09031 0.00000 0.00000 0.00025 0.00025 1.09056 D21 -2.04476 -0.00002 0.00000 -0.00086 -0.00086 -2.04561 D22 -1.00387 0.00001 0.00000 0.00048 0.00048 -1.00339 D23 2.14425 -0.00001 0.00000 -0.00062 -0.00062 2.14363 D24 -3.06857 0.00001 0.00000 0.00052 0.00052 -3.06805 D25 0.07955 -0.00001 0.00000 -0.00058 -0.00058 0.07897 D26 -0.00640 0.00001 0.00000 0.00070 0.00070 -0.00571 D27 3.13883 0.00000 0.00000 0.00021 0.00021 3.13904 D28 -3.14121 -0.00001 0.00000 -0.00045 -0.00045 3.14153 D29 0.00403 -0.00002 0.00000 -0.00094 -0.00094 0.00309 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-6.949677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.262 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9557 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7823 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9159 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5329 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5444 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7372 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7437 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7656 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5281 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6379 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3264 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4632 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1801 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8667 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8807 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0717 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2776 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2957 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0314 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6718 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7803 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8446 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3748 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6557 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.643 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4025 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4152 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5955 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6437 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8171 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3529 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.6953 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2344 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.971 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6573 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6855 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8026 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8837 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5409 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2693 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0444 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6127 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4702 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.1559 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5175 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8564 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8162 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5578 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3669 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8419 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0222 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537409 0.683698 0.181413 2 1 0 3.142235 -0.060940 0.666070 3 1 0 2.954098 1.671440 0.125630 4 6 0 1.352277 0.401984 -0.317465 5 1 0 0.772490 1.173777 -0.790689 6 6 0 0.702806 -0.958350 -0.262673 7 1 0 0.535814 -1.326383 -1.271927 8 1 0 1.362903 -1.659610 0.235610 9 6 0 -0.659616 -0.916576 0.482271 10 1 0 -1.010034 -1.936484 0.616218 11 1 0 -0.515058 -0.482712 1.464681 12 6 0 -1.697132 -0.135669 -0.286895 13 1 0 -1.955980 -0.539869 -1.251317 14 6 0 -2.275261 0.970135 0.132775 15 1 0 -2.042394 1.402970 1.088234 16 1 0 -3.006973 1.486479 -0.459066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074799 0.000000 3 H 1.073488 1.824448 0.000000 4 C 1.316351 2.094180 2.091335 0.000000 5 H 2.073668 3.043413 2.418000 1.075062 0.000000 6 C 2.501860 2.760203 3.483517 1.508417 2.197640 7 H 3.187319 3.485772 4.097341 2.136554 2.557031 8 H 2.621735 2.430445 3.693222 2.134520 3.070824 9 C 3.587807 3.901277 4.459142 2.534934 2.835653 10 H 4.431564 4.556478 5.382577 3.452638 3.851039 11 H 3.510676 3.767156 4.297496 2.728676 3.080329 12 C 4.338434 4.932869 5.006971 3.096595 2.840333 13 H 4.872410 5.467864 5.558303 3.564229 3.254736 14 C 4.821432 5.540468 5.276180 3.699263 3.191088 15 H 4.723798 5.403854 5.095450 3.808117 3.392116 16 H 5.638692 6.439969 5.992533 4.494357 3.806849 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.084334 1.751509 0.000000 9 C 1.553345 2.161991 2.168761 0.000000 10 H 2.159402 2.515345 2.419163 1.086714 0.000000 11 H 2.166374 3.050432 2.534254 1.083635 1.754521 12 C 2.537143 2.715536 3.458211 1.509262 2.128533 13 H 2.867348 2.613057 3.805227 2.197224 2.516552 14 C 3.569918 3.892213 4.490253 2.508413 3.206704 15 H 3.864829 4.434736 4.658585 2.767591 3.527112 16 H 4.447271 4.596115 5.429205 3.488678 4.106175 11 12 13 14 15 11 H 0.000000 12 C 2.141438 0.000000 13 H 3.075088 1.077260 0.000000 14 C 2.642547 1.316495 2.073105 0.000000 15 H 2.455660 2.092270 3.042300 1.074465 0.000000 16 H 3.713241 2.092054 2.416265 1.073447 1.825246 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 -2.537409 -0.683698 0.181413 2 1 0 -3.142235 0.060940 0.666070 3 1 0 -2.954098 -1.671440 0.125630 4 6 0 -1.352277 -0.401984 -0.317465 5 1 0 -0.772490 -1.173777 -0.790689 6 6 0 -0.702806 0.958350 -0.262673 7 1 0 -0.535814 1.326383 -1.271927 8 1 0 -1.362903 1.659610 0.235610 9 6 0 0.659616 0.916576 0.482271 10 1 0 1.010034 1.936484 0.616218 11 1 0 0.515058 0.482712 1.464681 12 6 0 1.697132 0.135669 -0.286895 13 1 0 1.955980 0.539869 -1.251317 14 6 0 2.275261 -0.970135 0.132775 15 1 0 2.042394 -1.402970 1.088234 16 1 0 3.006973 -1.486479 -0.459066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049326 1.9307504 1.6598779 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,2.537409,0.683698 ,0.181413\H,3.142235,-0.06094,0.66607\H,2.954098,1.67144,0.12563\C,1.3 52277,0.401984,-0.317465\H,0.77249,1.173777,-0.790689\C,0.702806,-0.95 835,-0.262673\H,0.535814,-1.326383,-1.271927\H,1.362903,-1.65961,0.235 61\C,-0.659616,-0.916576,0.482271\H,-1.010034,-1.936484,0.616218\H,-0. 515058,-0.482712,1.464681\C,-1.697132,-0.135669,-0.286895\H,-1.95598,- 0.539869,-1.251317\C,-2.275261,0.970135,0.132775\H,-2.042394,1.40297,1 .088234\H,-3.006973,1.486479,-0.459066\\Version=EM64M-G09RevD.01\State =1-A\HF=-231.6926612\RMSD=2.705e-09\RMSF=2.290e-05\Dipole=-0.0624864,- 0.1166971,-0.0201775\Quadrupole=-0.8542818,1.090032,-0.2357502,-0.6610 598,1.5643763,0.1220266\PG=C01 [X(C6H10)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:43:07 2015.