Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Mar-2015 ****************************************** Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 1.51909 -0.07529 0.27774 H 1.61523 -0.10767 1.35031 C 0.72963 1.09037 -0.26237 H 1.20471 2.01894 0.04276 H 0.72484 1.06684 -1.34699 C 2.06728 -1.02089 -0.45489 H 1.98808 -1.0261 -1.52692 H 2.61529 -1.83196 -0.01457 C -1.51896 -0.0779 -0.27774 H -1.61504 -0.11045 -1.35031 C -0.7315 1.08913 0.26236 H -1.20817 2.01688 -0.04278 H -0.72667 1.06561 1.34698 C -2.06552 -1.02442 0.4549 H -1.98632 -1.02949 1.52693 H -2.61215 -1.83643 0.01459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,11) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2484 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7051 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3343 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0988 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.7808 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5276 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.4945 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.4956 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(3,11,9) 111.7808 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.4945 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.4956 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3343 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0988 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5276 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8743 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8253 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.429 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.35 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -60.7179 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -121.0209 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -3.1 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 118.8322 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.6329 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1322 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.1014 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.6636 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -67.1925 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 172.17 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 55.0858 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 172.17 estimate D2E/DX2 ! ! D15 D(4,3,11,12) 51.5325 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -65.5517 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 55.0858 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -65.5517 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 177.364 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -60.7178 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 59.429 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 177.35 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 118.8322 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -121.021 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -3.1 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 179.6329 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -0.1323 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 0.1015 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -179.6637 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 1.519092 -0.075290 0.277736 2 1 0 1.615228 -0.107667 1.350310 3 6 0 0.729631 1.090374 -0.262369 4 1 0 1.204707 2.018944 0.042760 5 1 0 0.724842 1.066841 -1.346990 6 6 0 2.067275 -1.020886 -0.454892 7 1 0 1.988083 -1.026099 -1.526917 8 1 0 2.615293 -1.831956 -0.014566 9 6 0 -1.518961 -0.077896 -0.277736 10 1 0 -1.615041 -0.110449 -1.350309 11 6 0 -0.731498 1.089125 0.262357 12 1 0 -1.208165 2.016876 -0.042782 13 1 0 -0.726669 1.065612 1.346979 14 6 0 -2.065522 -1.024422 0.454903 15 1 0 -1.986322 -1.029488 1.526928 16 1 0 -2.612150 -1.836434 0.014585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529958 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072937 2.506746 3.198788 2.637531 7 H 2.093027 3.043185 2.768075 3.514235 2.451234 8 H 2.091165 2.415821 3.486709 4.101520 3.708394 9 C 3.088417 3.531934 2.534020 3.452220 2.736490 10 H 3.531934 4.210462 2.850101 3.798149 2.619365 11 C 2.534019 2.850101 1.552494 2.159091 2.170581 12 H 3.452220 3.798149 2.159092 2.414389 2.517944 13 H 2.736491 2.619366 2.170581 2.517944 3.060123 14 C 3.712371 3.897450 3.577670 4.486239 3.925090 15 H 3.841732 3.721842 3.882242 4.656002 4.472629 16 H 4.498671 4.758521 4.450889 5.425231 4.628003 6 7 8 9 10 6 C 0.000000 7 H 1.074959 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712372 3.841731 4.498671 0.000000 10 H 3.897450 3.721842 4.758521 1.077360 0.000000 11 C 3.577670 3.882241 4.450889 1.507891 2.195522 12 H 4.486239 4.656002 5.425231 2.130696 2.529958 13 H 3.925091 4.472629 4.628003 2.138933 3.073709 14 C 4.231755 4.512131 4.773106 1.315827 2.072938 15 H 4.512132 5.012173 4.918843 2.093028 3.043185 16 H 4.773106 4.918843 5.227526 2.091165 2.415820 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084888 1.751621 0.000000 14 C 2.506746 3.198788 2.637531 0.000000 15 H 2.768076 3.514236 2.451235 1.074959 0.000000 16 H 3.486709 4.101520 3.708394 1.073334 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646364 1.402424 -0.079032 2 1 0 1.709193 1.229088 -0.111497 3 6 0 -0.072664 0.772838 1.087311 4 1 0 0.341115 1.157998 2.015472 5 1 0 -1.124484 1.037605 1.063788 6 6 0 0.072664 2.114630 -1.025094 7 1 0 -0.985433 2.304211 -1.030233 8 1 0 0.635142 2.535420 -1.836635 9 6 0 -0.646364 -1.402424 -0.079032 10 1 0 -1.709193 -1.229088 -0.111497 11 6 0 0.072664 -0.772838 1.087311 12 1 0 -0.341115 -1.157998 2.015472 13 1 0 1.124484 -1.037605 1.063788 14 6 0 -0.072664 -2.114630 -1.025094 15 1 0 0.985433 -2.304211 -1.030233 16 1 0 -0.635142 -2.535420 -1.836635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5325761 2.2748719 1.8234075 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2358084206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578735 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.268845 -0.048455 -0.049949 0.548311 2 H 0.398272 0.462424 -0.041344 -0.000442 0.002264 -0.040426 3 C 0.268845 -0.041344 5.459647 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000442 0.387635 0.504489 -0.023300 0.000915 5 H -0.049949 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548311 -0.040426 -0.078620 0.000915 0.001887 5.185861 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091709 0.003914 -0.001501 0.000819 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091709 -0.000211 0.246644 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000819 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 -0.091709 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091709 -0.000211 0.246644 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000819 0.000025 0.000742 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467699 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267897 0.398272 0.268845 -0.048455 10 H 0.000032 0.000000 0.398272 0.462424 -0.041344 -0.000442 11 C -0.000006 -0.000071 0.268845 -0.041344 5.459647 0.387635 12 H 0.000000 0.000001 -0.048455 -0.000442 0.387635 0.504489 13 H 0.000006 0.000000 -0.049949 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548311 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000819 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049949 0.548311 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001887 0.002350 0.000054 14 C 0.001887 5.185861 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191791 2 H 0.217191 3 C -0.457339 4 H 0.222574 5 H 0.214034 6 C -0.415686 7 H 0.202393 8 H 0.208624 9 C -0.191791 10 H 0.217191 11 C -0.457339 12 H 0.222574 13 H 0.214034 14 C -0.415686 15 H 0.202393 16 H 0.208624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025400 3 C -0.020731 6 C -0.004669 9 C 0.025400 11 C -0.020731 14 C -0.004669 Electronic spatial extent (au): = 723.6934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3848 YY= -41.8841 ZZ= -38.1958 XY= -0.8375 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4368 YY= -3.0625 ZZ= 0.6257 XY= -0.8375 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8837 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6270 XYZ= -0.7456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.2189 YYYY= -676.1443 ZZZZ= -258.8056 XXXY= -35.3423 XXXZ= 0.0000 YYYX= -45.8235 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0672 XXZZ= -61.7129 YYZZ= -133.0351 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4279 N-N= 2.192358084206D+02 E-N=-9.767329140311D+02 KE= 2.312753310627D+02 Symmetry A KE= 1.166859138208D+02 Symmetry B KE= 1.145894172419D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155266 -0.000370258 -0.000098613 2 1 -0.000028359 -0.000063917 -0.000328802 3 6 0.000016501 0.000000253 0.000031420 4 1 -0.000014946 -0.000029812 0.000000478 5 1 0.000009198 0.000001686 0.000039764 6 6 0.000027339 0.000377880 -0.000028177 7 1 0.000039687 0.000076360 0.000340376 8 1 0.000012383 0.000007993 -0.000029027 9 6 -0.000154631 -0.000370523 0.000098617 10 1 0.000028469 -0.000063865 0.000328803 11 6 -0.000016501 0.000000224 -0.000031420 12 1 0.000014997 -0.000029786 -0.000000477 13 1 -0.000009201 0.000001670 -0.000039764 14 6 -0.000027986 0.000377833 0.000028173 15 1 -0.000039818 0.000076288 -0.000340377 16 1 -0.000012397 0.000007973 0.000029027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377880 RMS 0.000152291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772907 RMS 0.000213896 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23530208D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652046 RMS(Int)= 0.00022617 Iteration 2 RMS(Cart)= 0.00033122 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 4.44D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A17 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 1.03723 0.00011 0.00000 0.01637 0.01637 1.05360 D2 3.09534 -0.00005 0.00000 0.01452 0.01452 3.10986 D3 -1.05973 0.00016 0.00000 0.01758 0.01758 -1.04215 D4 -2.11221 0.00022 0.00000 0.02268 0.02268 -2.08954 D5 -0.05410 0.00006 0.00000 0.02082 0.02082 -0.03328 D6 2.07401 0.00027 0.00000 0.02388 0.02388 2.09790 D7 3.13518 0.00010 0.00000 0.00469 0.00469 3.13988 D8 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D9 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D10 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13945 D11 -1.17273 0.00001 0.00000 0.01510 0.01510 -1.15763 D12 3.00493 -0.00003 0.00000 0.01554 0.01554 3.02048 D13 0.96143 0.00009 0.00000 0.01731 0.01731 0.97874 D14 3.00493 -0.00003 0.00000 0.01554 0.01554 3.02048 D15 0.89941 -0.00006 0.00000 0.01598 0.01599 0.91540 D16 -1.14409 0.00006 0.00000 0.01775 0.01775 -1.12634 D17 0.96143 0.00009 0.00000 0.01731 0.01731 0.97874 D18 -1.14409 0.00006 0.00000 0.01775 0.01775 -1.12634 D19 3.09559 0.00018 0.00000 0.01952 0.01952 3.11511 D20 -1.05973 0.00016 0.00000 0.01758 0.01758 -1.04215 D21 1.03723 0.00011 0.00000 0.01637 0.01637 1.05360 D22 3.09534 -0.00005 0.00000 0.01452 0.01452 3.10986 D23 2.07401 0.00027 0.00000 0.02388 0.02388 2.09790 D24 -2.11221 0.00022 0.00000 0.02268 0.02268 -2.08954 D25 -0.05410 0.00006 0.00000 0.02082 0.02082 -0.03328 D26 3.13518 0.00010 0.00000 0.00469 0.00469 3.13988 D27 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D28 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D29 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13945 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082629 0.001800 NO RMS Displacement 0.026458 0.001200 NO Predicted change in Energy=-2.637361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519997 -0.085481 0.272280 2 1 0 1.600240 -0.136380 1.344962 3 6 0 0.730848 1.084229 -0.259632 4 1 0 1.205010 2.009881 0.055451 5 1 0 0.730945 1.070685 -1.344374 6 6 0 2.091200 -1.010386 -0.468442 7 1 0 2.031754 -0.994221 -1.541138 8 1 0 2.640664 -1.823994 -0.034691 9 6 0 -1.519848 -0.088089 -0.272279 10 1 0 -1.600003 -0.139136 -1.344961 11 6 0 -0.732704 1.082978 0.259620 12 1 0 -1.208452 2.007813 -0.055473 13 1 0 -0.732778 1.069446 1.344363 14 6 0 -2.089465 -1.013962 0.468453 15 1 0 -2.030047 -0.997684 1.541149 16 1 0 -2.637534 -1.828516 0.034710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.507949 2.195552 0.000000 4 H 2.129971 2.534853 1.086710 0.000000 5 H 2.138433 3.073306 1.084827 1.751096 0.000000 6 C 1.315443 2.072043 2.506307 3.190895 2.635983 7 H 2.091934 3.041656 2.766690 3.501033 2.448399 8 H 2.091065 2.415360 3.486511 4.094854 3.706948 9 C 3.088237 3.514648 2.537739 3.454524 2.749221 10 H 3.514648 4.180580 2.847354 3.800991 2.626212 11 C 2.537739 2.847354 1.552935 2.157677 2.171455 12 H 3.454524 3.800991 2.157677 2.416011 2.510127 13 H 2.749221 2.626212 2.171455 2.510127 3.061339 14 C 3.732128 3.892601 3.589802 4.490854 3.948014 15 H 3.878783 3.736217 3.898681 4.660295 4.497496 16 H 4.514385 4.747506 4.462815 5.431286 4.653374 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.732128 3.878783 4.514385 0.000000 10 H 3.892601 3.736217 4.747506 1.076883 0.000000 11 C 3.589802 3.898681 4.462815 1.507949 2.195552 12 H 4.490854 4.660295 5.431286 2.129971 2.534853 13 H 3.948014 4.497496 4.653374 2.138433 3.073306 14 C 4.284361 4.585117 4.825290 1.315443 2.072043 15 H 4.585117 5.098895 4.998159 2.091934 3.041656 16 H 4.825290 4.998159 5.278656 2.091065 2.415360 11 12 13 14 15 11 C 0.000000 12 H 1.086710 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506307 3.190895 2.635983 0.000000 15 H 2.766690 3.501033 2.448399 1.074463 0.000000 16 H 3.486511 4.094854 3.706948 1.073317 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263734 1.521429 -0.087951 2 1 0 1.335948 1.607655 -0.138924 3 6 0 -0.263734 0.730306 1.082438 4 1 0 0.048680 1.207024 2.007682 5 1 0 -1.348460 0.724296 1.068900 6 6 0 -0.480187 2.087668 -1.013340 7 1 0 -1.552532 2.022209 -0.997119 8 1 0 -0.049531 2.638863 -1.827421 9 6 0 -0.263734 -1.521429 -0.087951 10 1 0 -1.335948 -1.607655 -0.138924 11 6 0 0.263734 -0.730306 1.082438 12 1 0 -0.048680 -1.207024 2.007682 13 1 0 1.348460 -0.724296 1.068900 14 6 0 0.480187 -2.087668 -1.013340 15 1 0 1.552532 -2.022209 -0.997119 16 1 0 0.049531 -2.638863 -1.827421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982277 2.2417396 1.8083553 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0091790961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991665 0.000000 0.000000 -0.128843 Ang= -14.81 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691618427 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057953 0.000114904 0.000127512 2 1 -0.000208850 -0.000139217 0.000027465 3 6 -0.000301950 -0.000002355 0.000120640 4 1 0.000057769 0.000066800 -0.000017025 5 1 -0.000114856 -0.000047642 -0.000024275 6 6 0.000224817 0.000047508 -0.000103814 7 1 -0.000064699 -0.000068341 -0.000060672 8 1 0.000017699 0.000027959 -0.000005454 9 6 0.000057756 0.000115002 -0.000127513 10 1 0.000209088 -0.000138859 -0.000027464 11 6 0.000301953 -0.000001839 -0.000120640 12 1 -0.000057883 0.000066701 0.000017024 13 1 0.000114937 -0.000047445 0.000024275 14 6 -0.000224898 0.000047124 0.000103813 15 1 0.000064816 -0.000068229 0.000060673 16 1 -0.000017747 0.000027929 0.000005454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301953 RMS 0.000112488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443762 RMS 0.000085333 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5698D-01 Trust test= 1.50D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29580 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38610 Eigenvalues --- 0.62983 0.65771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82442170D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04781 -1.04781 Iteration 1 RMS(Cart)= 0.05566905 RMS(Int)= 0.00121017 Iteration 2 RMS(Cart)= 0.00166016 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 1.87D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00012 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00012 -0.00027 -0.00015 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00025 2.08924 A3 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A9 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00025 2.08924 A15 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A17 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 1.05360 0.00009 0.01716 0.02976 0.04692 1.10052 D2 3.10986 0.00013 0.01521 0.03102 0.04623 -3.12710 D3 -1.04215 0.00011 0.01842 0.02942 0.04784 -0.99431 D4 -2.08954 0.00008 0.02376 0.02650 0.05026 -2.03928 D5 -0.03328 0.00011 0.02182 0.02775 0.04957 0.01629 D6 2.09790 0.00009 0.02502 0.02616 0.05118 2.14907 D7 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D8 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00022 D9 -0.00011 -0.00007 -0.00197 -0.00346 -0.00542 -0.00553 D10 -3.13945 -0.00002 -0.00390 0.00011 -0.00380 3.13994 D11 -1.15763 0.00006 0.01582 0.02527 0.04109 -1.11654 D12 3.02048 0.00003 0.01629 0.02414 0.04043 3.06090 D13 0.97874 0.00004 0.01814 0.02392 0.04206 1.02080 D14 3.02048 0.00003 0.01629 0.02414 0.04043 3.06090 D15 0.91540 0.00000 0.01675 0.02301 0.03976 0.95516 D16 -1.12634 0.00001 0.01860 0.02279 0.04139 -1.08495 D17 0.97874 0.00004 0.01814 0.02392 0.04206 1.02080 D18 -1.12634 0.00001 0.01860 0.02279 0.04139 -1.08495 D19 3.11511 0.00002 0.02045 0.02257 0.04302 -3.12505 D20 -1.04215 0.00011 0.01842 0.02942 0.04784 -0.99431 D21 1.05360 0.00009 0.01716 0.02976 0.04692 1.10052 D22 3.10986 0.00013 0.01521 0.03102 0.04623 -3.12710 D23 2.09790 0.00009 0.02502 0.02616 0.05118 2.14907 D24 -2.08954 0.00008 0.02376 0.02650 0.05026 -2.03928 D25 -0.03328 0.00011 0.02182 0.02775 0.04957 0.01629 D26 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D27 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00022 D28 -0.00011 -0.00007 -0.00197 -0.00346 -0.00542 -0.00553 D29 -3.13945 -0.00002 -0.00390 0.00011 -0.00380 3.13994 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159124 0.001800 NO RMS Displacement 0.055395 0.001200 NO Predicted change in Energy=-3.714667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513558 -0.107474 0.259267 2 1 0 1.548654 -0.207049 1.330594 3 6 0 0.732294 1.075912 -0.253459 4 1 0 1.207514 1.993286 0.084113 5 1 0 0.741110 1.084369 -1.338241 6 6 0 2.131241 -0.988152 -0.497792 7 1 0 2.115838 -0.923658 -1.569958 8 1 0 2.675517 -1.812801 -0.078740 9 6 0 -1.513372 -0.110070 -0.259266 10 1 0 -1.548297 -0.209717 -1.330592 11 6 0 -0.734136 1.074659 0.253447 12 1 0 -1.210927 1.991213 -0.084135 13 1 0 -0.742967 1.083112 1.338229 14 6 0 -2.129545 -0.991797 0.497802 15 1 0 -2.114252 -0.927266 1.569968 16 1 0 -2.672407 -1.817382 0.078759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.507868 2.195827 0.000000 4 H 2.130150 2.551777 1.086906 0.000000 5 H 2.137568 3.072876 1.084851 1.751215 0.000000 6 C 1.315394 2.071841 2.505417 3.175037 2.633279 7 H 2.091641 3.041123 2.765077 3.474129 2.444533 8 H 2.091061 2.415468 3.485873 4.082629 3.704304 9 C 3.071024 3.451530 2.539607 3.456188 2.770119 10 H 3.451530 4.083261 2.830928 3.801198 2.629848 11 C 2.539607 2.830928 1.551571 2.154659 2.170234 12 H 3.456188 3.801198 2.154659 2.424287 2.491104 13 H 2.770119 2.629848 2.170234 2.491104 3.060388 14 C 3.756477 3.852080 3.609700 4.496423 3.990260 15 H 3.943476 3.740707 3.929431 4.665996 4.545046 16 H 4.525336 4.688029 4.480347 5.438291 4.698952 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073260 1.824156 0.000000 9 C 3.756477 3.943476 4.525336 0.000000 10 H 3.852080 3.740707 4.688029 1.076517 0.000000 11 C 3.609700 3.929431 4.480347 1.507868 2.195827 12 H 4.496423 4.665996 5.438291 2.130150 2.551777 13 H 3.990260 4.545046 4.698952 2.137568 3.072876 14 C 4.375559 4.722663 4.908673 1.315394 2.071841 15 H 4.722663 5.268093 5.142402 2.091641 3.041123 16 H 4.908673 5.142402 5.350244 2.091061 2.415468 11 12 13 14 15 11 C 0.000000 12 H 1.086906 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505417 3.175037 2.633279 0.000000 15 H 2.765077 3.474129 2.444533 1.074215 0.000000 16 H 3.485873 4.082629 3.704304 1.073260 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255349 1.514131 -0.108176 2 1 0 1.326582 1.551914 -0.207787 3 6 0 -0.255349 0.732557 1.075882 4 1 0 0.080995 1.209435 1.992847 5 1 0 -1.340150 0.738573 1.084337 6 6 0 -0.503308 2.129098 -0.989378 7 1 0 -1.575431 2.110976 -0.924866 8 1 0 -0.085669 2.673750 -1.814496 9 6 0 -0.255349 -1.514131 -0.108176 10 1 0 -1.326582 -1.551914 -0.207787 11 6 0 0.255349 -0.732557 1.075882 12 1 0 -0.080995 -1.209435 1.992847 13 1 0 1.340150 -0.738573 1.084337 14 6 0 0.503308 -2.129098 -0.989378 15 1 0 1.575431 -2.110976 -0.924866 16 1 0 0.085669 -2.673750 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224510 2.1935144 1.7868416 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654684031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000542 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691658988 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169869 0.000181403 0.000190836 2 1 -0.000112474 -0.000087722 0.000238853 3 6 -0.000289201 0.000158031 -0.000044227 4 1 0.000168678 0.000021296 -0.000145545 5 1 -0.000027213 -0.000038865 -0.000059778 6 6 0.000082549 -0.000240410 -0.000002600 7 1 0.000015591 -0.000021000 -0.000289816 8 1 0.000050470 0.000027025 0.000027434 9 6 0.000169558 0.000181692 -0.000190838 10 1 0.000112624 -0.000087531 -0.000238852 11 6 0.000288930 0.000158527 0.000044225 12 1 -0.000168715 0.000021009 0.000145544 13 1 0.000027280 -0.000038818 0.000059779 14 6 -0.000082137 -0.000240551 0.000002602 15 1 -0.000015555 -0.000021024 0.000289817 16 1 -0.000050516 0.000026938 -0.000027434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289817 RMS 0.000143670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547154 RMS 0.000157058 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2904D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29950 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40105 Eigenvalues --- 0.62983 0.67083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00606030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14477 -0.37609 0.23132 Iteration 1 RMS(Cart)= 0.00839596 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.33D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A20 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 1.10052 0.00008 0.00301 0.00976 0.01277 1.11329 D2 -3.12710 0.00009 0.00334 0.00888 0.01222 -3.11488 D3 -0.99431 -0.00001 0.00286 0.00884 0.01170 -0.98261 D4 -2.03928 0.00004 0.00203 0.01076 0.01279 -2.02648 D5 0.01629 0.00005 0.00236 0.00988 0.01224 0.02853 D6 2.14907 -0.00004 0.00189 0.00984 0.01172 2.16080 D7 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D8 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D9 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D10 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D11 -1.11654 -0.00001 0.00246 -0.00797 -0.00551 -1.12205 D12 3.06090 0.00003 0.00226 -0.00782 -0.00557 3.05534 D13 1.02080 -0.00007 0.00208 -0.00834 -0.00626 1.01454 D14 3.06090 0.00003 0.00226 -0.00782 -0.00557 3.05534 D15 0.95516 0.00007 0.00206 -0.00768 -0.00562 0.94954 D16 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D17 1.02080 -0.00007 0.00208 -0.00834 -0.00626 1.01454 D18 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D19 -3.12505 -0.00013 0.00171 -0.00872 -0.00700 -3.13206 D20 -0.99431 -0.00001 0.00286 0.00884 0.01170 -0.98261 D21 1.10052 0.00008 0.00301 0.00976 0.01277 1.11329 D22 -3.12710 0.00009 0.00334 0.00888 0.01222 -3.11488 D23 2.14907 -0.00004 0.00189 0.00984 0.01172 2.16080 D24 -2.03928 0.00004 0.00203 0.01076 0.01279 -2.02648 D25 0.01629 0.00005 0.00236 0.00988 0.01224 0.02853 D26 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D27 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D28 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D29 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027249 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-4.936578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513811 -0.108606 0.257263 2 1 0 1.543120 -0.211411 1.328681 3 6 0 0.731075 1.073630 -0.256473 4 1 0 1.208423 1.991877 0.075868 5 1 0 0.735791 1.078503 -1.341378 6 6 0 2.139201 -0.984790 -0.499050 7 1 0 2.130246 -0.917040 -1.571371 8 1 0 2.685445 -1.807711 -0.079112 9 6 0 -1.513622 -0.111203 -0.257262 10 1 0 -1.542756 -0.214069 -1.328679 11 6 0 -0.732913 1.072379 0.256461 12 1 0 -1.211834 1.989802 -0.075889 13 1 0 -0.737638 1.077255 1.341366 14 6 0 -2.137511 -0.988449 0.499060 15 1 0 -2.128672 -0.920672 1.571380 16 1 0 -2.682344 -1.812309 0.079131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.508073 2.196237 0.000000 4 H 2.130304 2.556568 1.086963 0.000000 5 H 2.137802 3.073251 1.084927 1.751062 0.000000 6 C 1.315607 2.072204 2.505745 3.171344 2.633678 7 H 2.092238 3.041863 2.765756 3.467701 2.445321 8 H 2.091132 2.415567 3.486137 4.079520 3.704687 9 C 3.070846 3.445132 2.538207 3.455930 2.765966 10 H 3.445132 4.072370 2.824553 3.795778 2.619671 11 C 2.538207 2.824553 1.551246 2.155662 2.170304 12 H 3.455930 3.795778 2.155662 2.425011 2.495029 13 H 2.765966 2.619671 2.170304 2.495029 3.060737 14 C 3.763607 3.852156 3.612725 4.500745 3.989407 15 H 3.956518 3.747534 3.936552 4.675008 4.548187 16 H 4.532334 4.688155 4.482489 5.441499 4.696625 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.763607 3.956518 4.532334 0.000000 10 H 3.852156 3.747534 4.688155 1.076737 0.000000 11 C 3.612725 3.936552 4.482489 1.508073 2.196237 12 H 4.500745 4.675008 5.441499 2.130304 2.556568 13 H 3.989407 4.548187 4.696625 2.137802 3.073251 14 C 4.391640 4.744000 4.926092 1.315607 2.072204 15 H 4.744000 5.292946 5.165916 2.092238 3.041863 16 H 4.926092 5.165916 5.370123 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086963 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505745 3.171344 2.633678 0.000000 15 H 2.765756 3.467701 2.445321 1.074497 0.000000 16 H 3.486137 4.079520 3.704687 1.073280 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256726 1.513808 -0.109296 2 1 0 1.328133 1.543409 -0.212131 3 6 0 -0.256726 0.731904 1.073614 4 1 0 0.075450 1.210156 1.991449 5 1 0 -1.341634 0.736239 1.078488 6 6 0 -0.499813 2.138180 -0.986011 7 1 0 -1.572131 2.128903 -0.918247 8 1 0 -0.080073 2.683867 -1.809402 9 6 0 -0.256726 -1.513808 -0.109296 10 1 0 -1.328133 -1.543409 -0.212131 11 6 0 0.256726 -0.731904 1.073614 12 1 0 -0.075450 -1.210156 1.991449 13 1 0 1.341634 -0.736239 1.078488 14 6 0 0.499813 -2.138180 -0.986011 15 1 0 1.572131 -2.128903 -0.918247 16 1 0 0.080073 -2.683867 -1.809402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477751 2.1837417 1.7825003 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038216384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000959 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691665668 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034121 -0.000024271 0.000008475 2 1 -0.000071095 -0.000028645 0.000064682 3 6 -0.000180741 0.000140205 0.000090424 4 1 0.000072855 -0.000001292 -0.000049210 5 1 -0.000035598 -0.000024434 -0.000001834 6 6 0.000119080 -0.000005710 0.000014807 7 1 -0.000047951 -0.000042526 -0.000073580 8 1 -0.000019716 -0.000013497 0.000007833 9 6 0.000034162 -0.000024212 -0.000008475 10 1 0.000071144 -0.000028524 -0.000064681 11 6 0.000180500 0.000140514 -0.000090426 12 1 -0.000072853 -0.000001417 0.000049210 13 1 0.000035640 -0.000024373 0.000001834 14 6 -0.000119070 -0.000005914 -0.000014807 15 1 0.000048024 -0.000042443 0.000073580 16 1 0.000019739 -0.000013463 -0.000007833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180741 RMS 0.000066636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000266939 RMS 0.000073157 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-06 DEPred=-4.94D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3939D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62365741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13772 0.00446 -0.47965 0.33747 Iteration 1 RMS(Cart)= 0.00230215 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 1.11329 0.00003 0.00290 0.00103 0.00393 1.11722 D2 -3.11488 0.00006 0.00336 0.00056 0.00392 -3.11096 D3 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D4 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D5 0.02853 0.00003 0.00171 0.00110 0.00280 0.03133 D6 2.16080 -0.00006 0.00083 0.00061 0.00145 2.16224 D7 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D8 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D9 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D10 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D11 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D15 0.94954 0.00004 -0.00052 0.00079 0.00028 0.94982 D16 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D17 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D18 -1.09126 -0.00002 -0.00098 0.00050 -0.00047 -1.09173 D19 -3.13206 -0.00007 -0.00144 0.00021 -0.00123 -3.13328 D20 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D21 1.11329 0.00003 0.00290 0.00103 0.00393 1.11722 D22 -3.11488 0.00006 0.00336 0.00056 0.00392 -3.11096 D23 2.16080 -0.00006 0.00083 0.00061 0.00145 2.16224 D24 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D25 0.02853 0.00003 0.00171 0.00110 0.00280 0.03133 D26 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D27 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D28 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D29 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008526 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.348840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511941 -0.108691 0.256867 2 1 0 1.538611 -0.213077 1.328290 3 6 0 0.730813 1.074906 -0.256750 4 1 0 1.209847 1.992607 0.074710 5 1 0 0.734820 1.079151 -1.341665 6 6 0 2.137805 -0.984811 -0.499234 7 1 0 2.130110 -0.916609 -1.571634 8 1 0 2.681915 -1.809034 -0.079051 9 6 0 -1.511752 -0.111285 -0.256866 10 1 0 -1.538244 -0.215727 -1.328288 11 6 0 -0.732654 1.073655 0.256738 12 1 0 -1.213260 1.990530 -0.074732 13 1 0 -0.736668 1.077905 1.341653 14 6 0 -2.136115 -0.988467 0.499245 15 1 0 -2.128536 -0.920241 1.571644 16 1 0 -2.678811 -1.813626 0.079070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196313 0.000000 4 H 2.130703 2.558239 1.086974 0.000000 5 H 2.137801 3.073206 1.084932 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 3.171046 2.634008 7 H 2.092434 3.042103 2.766421 3.467113 2.445972 8 H 2.091135 2.415540 3.486472 4.079595 3.704995 9 C 3.067026 3.439157 2.536956 3.455923 2.764238 10 H 3.439157 4.065028 2.821799 3.794357 2.616048 11 C 2.536956 2.821799 1.550937 2.156599 2.169886 12 H 3.455923 3.794357 2.156599 2.427712 2.496147 13 H 2.764238 2.616048 2.169886 2.496147 3.060307 14 C 3.760460 3.846057 3.612245 4.501388 3.988266 15 H 3.954785 3.742629 3.936942 4.676569 4.547939 16 H 4.527782 4.680701 4.481287 5.441424 4.694628 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.760460 3.954785 4.527782 0.000000 10 H 3.846057 3.742629 4.680701 1.076826 0.000000 11 C 3.612245 3.936942 4.481287 1.508266 2.196313 12 H 4.501388 4.676569 5.441424 2.130703 2.558239 13 H 3.988266 4.547939 4.694628 2.137801 3.073206 14 C 4.389005 4.742824 4.921500 1.315668 2.072306 15 H 4.742824 5.293040 5.162866 2.092434 3.042103 16 H 4.921500 5.162866 5.363059 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171046 2.634008 0.000000 15 H 2.766421 3.467113 2.445972 1.074594 0.000000 16 H 3.486472 4.079595 3.704995 1.073291 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256784 1.511861 -0.109634 2 1 0 1.328205 1.538501 -0.214048 3 6 0 -0.256784 0.731720 1.074635 4 1 0 0.074655 1.211558 1.991923 5 1 0 -1.341700 0.735671 1.078882 6 6 0 -0.499357 2.136933 -0.986286 7 1 0 -1.571756 2.129238 -0.918071 8 1 0 -0.079208 2.680360 -1.810977 9 6 0 -0.256784 -1.511861 -0.109634 10 1 0 -1.328205 -1.538501 -0.214048 11 6 0 0.256784 -0.731720 1.074635 12 1 0 -0.074655 -1.211558 1.991923 13 1 0 1.341700 -0.735671 1.078882 14 6 0 0.499357 -2.136933 -0.986286 15 1 0 1.571756 -2.129238 -0.918071 16 1 0 0.079208 -2.680360 -1.810977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429651 2.1870284 1.7840768 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375949782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021452 -0.000030474 0.000009448 2 1 -0.000006407 0.000008943 0.000002271 3 6 -0.000047422 0.000021609 -0.000011067 4 1 -0.000014049 -0.000013101 0.000010019 5 1 -0.000002233 0.000001866 -0.000010960 6 6 -0.000026280 -0.000001752 -0.000005432 7 1 0.000009108 0.000002194 0.000002260 8 1 0.000004025 0.000010661 0.000000981 9 6 -0.000021400 -0.000030511 -0.000009448 10 1 0.000006392 0.000008954 -0.000002271 11 6 0.000047385 0.000021690 0.000011067 12 1 0.000014072 -0.000013077 -0.000010019 13 1 0.000002230 0.000001870 0.000010960 14 6 0.000026283 -0.000001707 0.000005432 15 1 -0.000009112 0.000002179 -0.000002260 16 1 -0.000004043 0.000010654 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047422 RMS 0.000015795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057501 RMS 0.000010089 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5114D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31575 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68219505D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88871 0.14256 -0.00096 -0.07230 0.04199 Iteration 1 RMS(Cart)= 0.00082526 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.93D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D2 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D3 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D4 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D5 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D6 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D7 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D8 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D9 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D10 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D11 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D12 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D13 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D16 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D17 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D18 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D19 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D20 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D21 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D22 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D23 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D24 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D25 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D26 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D27 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D28 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D29 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002404 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-3.561537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511720 -0.109062 0.256621 2 1 0 1.537694 -0.214093 1.328000 3 6 0 0.730760 1.074794 -0.256726 4 1 0 1.209817 1.992308 0.075162 5 1 0 0.734845 1.079432 -1.341655 6 6 0 2.138233 -0.984550 -0.499661 7 1 0 2.131381 -0.915566 -1.572015 8 1 0 2.682380 -1.808822 -0.079640 9 6 0 -1.511531 -0.111655 -0.256621 10 1 0 -1.537325 -0.216742 -1.327998 11 6 0 -0.732601 1.073543 0.256714 12 1 0 -1.213229 1.990231 -0.075184 13 1 0 -0.736693 1.078186 1.341643 14 6 0 -2.136543 -0.988207 0.499671 15 1 0 -2.129809 -0.919200 1.572024 16 1 0 -2.679276 -1.813415 0.079660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955672 3.742633 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744716 4.922502 1.315660 2.072341 15 H 4.744716 5.295538 5.164938 2.092448 3.042139 16 H 4.922502 5.164938 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 1 0 1.328067 1.537451 -0.215015 3 6 0 -0.256688 0.731692 1.074571 4 1 0 0.075227 1.211520 1.991672 5 1 0 -1.341617 0.735829 1.079211 6 6 0 -0.499572 2.137411 -0.985977 7 1 0 -1.571925 2.130665 -0.916981 8 1 0 -0.079532 2.680833 -1.810717 9 6 0 -0.256688 -1.511614 -0.109956 10 1 0 -1.328067 -1.537451 -0.215015 11 6 0 0.256688 -0.731692 1.074571 12 1 0 -0.075227 -1.211520 1.991672 13 1 0 1.341617 -0.735829 1.079211 14 6 0 0.499572 -2.137411 -0.985977 15 1 0 1.571925 -2.130665 -0.916981 16 1 0 0.079532 -2.680833 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446585 2.1866100 1.7839108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382872684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014634 -0.000007095 -0.000002992 2 1 -0.000003536 0.000002595 -0.000001130 3 6 -0.000009260 0.000004941 0.000002042 4 1 0.000004074 -0.000001318 0.000000554 5 1 0.000001416 -0.000001256 0.000002362 6 6 0.000005286 0.000006976 0.000000124 7 1 -0.000002299 -0.000001721 0.000001499 8 1 -0.000002846 -0.000003115 -0.000000020 9 6 -0.000014622 -0.000007120 0.000002992 10 1 0.000003532 0.000002601 0.000001130 11 6 0.000009251 0.000004957 -0.000002042 12 1 -0.000004072 -0.000001325 -0.000000554 13 1 -0.000001414 -0.000001258 -0.000002362 14 6 -0.000005298 0.000006967 -0.000000124 15 1 0.000002302 -0.000001717 -0.000001499 16 1 0.000002852 -0.000003110 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014634 RMS 0.000004748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010272 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20600 0.21963 Eigenvalues --- 0.22000 0.22801 0.28651 0.31563 0.32100 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61069059D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84588 0.15565 -0.00229 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D2 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D3 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D4 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D5 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D6 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D7 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D8 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D9 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D10 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D20 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D21 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D22 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D23 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D24 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D27 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D28 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D29 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.411499D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9105 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511720 -0.109062 0.256621 2 1 0 1.537694 -0.214093 1.328000 3 6 0 0.730760 1.074794 -0.256726 4 1 0 1.209817 1.992308 0.075162 5 1 0 0.734845 1.079432 -1.341655 6 6 0 2.138233 -0.984550 -0.499661 7 1 0 2.131381 -0.915566 -1.572015 8 1 0 2.682380 -1.808822 -0.079640 9 6 0 -1.511531 -0.111655 -0.256621 10 1 0 -1.537325 -0.216742 -1.327998 11 6 0 -0.732601 1.073543 0.256714 12 1 0 -1.213229 1.990231 -0.075184 13 1 0 -0.736693 1.078186 1.341643 14 6 0 -2.136543 -0.988207 0.499671 15 1 0 -2.129809 -0.919200 1.572024 16 1 0 -2.679276 -1.813415 0.079660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955672 3.742633 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744716 4.922502 1.315660 2.072341 15 H 4.744716 5.295538 5.164938 2.092448 3.042139 16 H 4.922502 5.164938 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 1 0 1.328067 1.537451 -0.215015 3 6 0 -0.256688 0.731692 1.074571 4 1 0 0.075227 1.211520 1.991672 5 1 0 -1.341617 0.735829 1.079211 6 6 0 -0.499572 2.137411 -0.985977 7 1 0 -1.571925 2.130665 -0.916981 8 1 0 -0.079532 2.680833 -1.810717 9 6 0 -0.256688 -1.511614 -0.109956 10 1 0 -1.328067 -1.537451 -0.215015 11 6 0 0.256688 -0.731692 1.074571 12 1 0 -0.075227 -1.211520 1.991672 13 1 0 1.341617 -0.735829 1.079211 14 6 0 0.499572 -2.137411 -0.985977 15 1 0 1.571925 -2.130665 -0.916981 16 1 0 0.079532 -2.680833 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446585 2.1866100 1.7839108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.003923 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 -0.045026 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 -0.048813 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.000154 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 0.387702 12 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000004 0.000001 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C -0.041200 0.000848 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8254 ZZZZ= -250.2973 XXXY= 34.7292 XXXZ= 0.0000 YYYX= 40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382872684D+02 E-N=-9.757276546117D+02 KE= 2.312793206389D+02 Symmetry A KE= 1.166988400014D+02 Symmetry B KE= 1.145804806375D+02 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RHF|3-21G|C6H10|KL1111|23-Mar-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.5117198933,-0.1090616255,0.2566213828|H,1.5376941 384,-0.214092644,1.3279998091|C,0.7307603201,1.0747941424,-0.256725870 8|H,1.2098167344,1.9923080301,0.0751622603|H,0.7348448788,1.0794322156 ,-1.3416549673|C,2.1382333427,-0.984549685,-0.4996609647|H,2.131380616 2,-0.9155661681,-1.5720146391|H,2.6823798776,-1.8088218922,-0.07964029 41|C,-1.5115306149,-0.1116545655,-0.2566205126|H,-1.5373248415,-0.2167 415063,-1.3279978044|C,-0.7326007276,1.0735431806,0.2567139497|H,-1.21 32285938,1.990231275,-0.0751840851|H,-0.7366932376,1.078185964,1.34164 2996|C,-2.1365430045,-0.9882067025,0.4996712949|H,-2.1298085011,-0.919 1999646,1.5720242242|H,-2.6792763479,-1.8134146292,0.0796595304||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.756e-009|RMSF=4.74 8e-006|Dipole=-0.0001283,0.1497263,-0.0000008|Quadrupole=-2.2073066,0. 3270796,1.880227,-0.0021707,0.1185549,0.00011|PG=C02 [X(C6H10)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 23 14:47:31 2015.