Entering Link 1 = C:\G09W\l1.exe PID= 4228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\hexatrienea ntid_321G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.84425 -0.00001 0.42506 C 0.62201 0. -0.43931 C -0.62201 0. 0.43931 C -1.84425 0.00001 -0.42506 C -3.05861 0.00001 0.13432 C 3.05861 -0.00001 -0.13432 H 1.74327 -0.00002 1.52041 H 0.62221 0.90927 -1.08118 H 0.6222 -0.9088 -1.08184 H -0.62221 -0.90927 1.08118 H -0.6222 0.9088 1.08184 H -1.74327 0.00002 -1.52041 H -3.95672 0.00002 -0.50082 H -3.1596 -0.00001 1.22967 H 3.95672 -0.00002 0.50082 H 3.1596 0.00001 -1.22967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 estimate D2E/DX2 ! ! R2 R(1,6) 1.337 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.523 estimate D2E/DX2 ! ! R5 R(2,8) 1.113 estimate D2E/DX2 ! ! R6 R(2,9) 1.113 estimate D2E/DX2 ! ! R7 R(3,4) 1.497 estimate D2E/DX2 ! ! R8 R(3,10) 1.113 estimate D2E/DX2 ! ! R9 R(3,11) 1.113 estimate D2E/DX2 ! ! R10 R(4,5) 1.337 estimate D2E/DX2 ! ! R11 R(4,12) 1.1 estimate D2E/DX2 ! ! R12 R(5,13) 1.1 estimate D2E/DX2 ! ! R13 R(5,14) 1.1 estimate D2E/DX2 ! ! R14 R(6,15) 1.1 estimate D2E/DX2 ! ! R15 R(6,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4999 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4418 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4618 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4419 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4619 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.52 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4999 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4419 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.4619 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.4418 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.4618 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.52 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,12) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -60.0363 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 59.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 119.9636 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -120.0004 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0 estimate D2E/DX2 ! ! D9 D(7,1,6,15) 0.0 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -60.0364 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 59.9997 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 60.0364 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -59.964 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -59.9997 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 59.964 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 0.0 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 60.0363 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -119.9636 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -59.9996 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 120.0004 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -180.0 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D28 D(12,4,5,13) 0.0 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 180.0 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 1.844255 -0.000010 0.425058 2 6 0 0.622007 0.000004 -0.439305 3 6 0 -0.622007 -0.000004 0.439305 4 6 0 -1.844255 0.000010 -0.425058 5 6 0 -3.058614 0.000006 0.134317 6 6 0 3.058614 -0.000006 -0.134317 7 1 0 1.743266 -0.000024 1.520411 8 1 0 0.622208 0.909270 -1.081180 9 1 0 0.622203 -0.908797 -1.081838 10 1 0 -0.622208 -0.909270 1.081180 11 1 0 -0.622203 0.908797 1.081838 12 1 0 -1.743266 0.000024 -1.520411 13 1 0 -3.956724 0.000017 -0.500819 14 1 0 -3.159602 -0.000008 1.229672 15 1 0 3.956724 -0.000017 0.500819 16 1 0 3.159602 0.000008 -1.229672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497001 0.000000 3 C 2.466303 1.523000 0.000000 4 C 3.785208 2.466303 1.497001 0.000000 5 C 4.911481 3.725052 2.455620 1.337000 0.000000 6 C 1.337000 2.455620 3.725052 4.911481 6.123123 7 H 1.099999 2.257811 2.600636 4.081073 4.997931 8 H 2.142182 1.112999 2.164885 2.709370 3.981538 9 H 2.142438 1.113000 2.165142 2.709373 3.981629 10 H 2.709370 2.164885 1.112999 2.142182 2.767564 11 H 2.709373 2.165142 1.113000 2.142438 2.767634 12 H 4.081073 2.600636 2.257811 1.099999 2.113827 13 H 5.874402 4.579144 3.464704 2.113828 1.100000 14 H 5.068135 4.133528 2.657832 2.113828 1.100001 15 H 2.113828 3.464704 4.579144 5.874402 7.024905 16 H 2.113828 2.657832 4.133528 5.068135 6.366057 6 7 8 9 10 6 C 0.000000 7 H 2.113827 0.000000 8 H 2.767564 2.975209 0.000000 9 H 2.767634 2.975627 1.818068 0.000000 10 H 3.981538 2.571987 3.087306 2.495437 0.000000 11 H 3.981629 2.571720 2.495437 3.087667 1.818068 12 H 4.997931 4.626285 2.571987 2.571720 2.975209 13 H 7.024905 6.047748 4.704272 4.704264 3.801121 14 H 6.366057 4.911481 4.524258 4.524492 2.699478 15 H 1.100000 2.436999 3.801121 3.801279 4.704272 16 H 1.100001 3.093375 2.699478 2.699292 4.524258 11 12 13 14 15 11 H 0.000000 12 H 2.975627 0.000000 13 H 3.801279 2.436999 0.000000 14 H 2.699292 3.093375 1.905256 0.000000 15 H 4.704264 6.047748 7.976587 7.153553 0.000000 16 H 4.524492 4.911481 7.153553 6.780908 1.905256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844255 -0.000010 0.425058 2 6 0 0.622007 0.000004 -0.439305 3 6 0 -0.622007 -0.000004 0.439305 4 6 0 -1.844255 0.000010 -0.425058 5 6 0 -3.058614 0.000006 0.134317 6 6 0 3.058614 -0.000006 -0.134317 7 1 0 1.743266 -0.000024 1.520411 8 1 0 0.622208 0.909270 -1.081180 9 1 0 0.622203 -0.908797 -1.081838 10 1 0 -0.622208 -0.909270 1.081180 11 1 0 -0.622203 0.908797 1.081838 12 1 0 -1.743266 0.000024 -1.520411 13 1 0 -3.956724 0.000017 -0.500819 14 1 0 -3.159602 -0.000008 1.229672 15 1 0 3.956724 -0.000017 0.500819 16 1 0 3.159602 0.000008 -1.229672 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6980608 1.3364898 1.2725690 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2859567095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.673845551 A.U. after 11 cycles Convg = 0.4455D-08 -V/T = 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17498 -11.17494 -11.17107 -11.17083 -11.16298 Alpha occ. eigenvalues -- -11.16296 -1.10321 -1.04964 -0.97092 -0.84851 Alpha occ. eigenvalues -- -0.76472 -0.73636 -0.64091 -0.62879 -0.61268 Alpha occ. eigenvalues -- -0.58848 -0.55224 -0.51313 -0.49386 -0.48545 Alpha occ. eigenvalues -- -0.46255 -0.35414 -0.35319 Alpha virt. eigenvalues -- 0.16366 0.19283 0.27244 0.28868 0.29524 Alpha virt. eigenvalues -- 0.30818 0.31394 0.32749 0.35873 0.36606 Alpha virt. eigenvalues -- 0.39378 0.41868 0.45897 0.47385 0.52587 Alpha virt. eigenvalues -- 0.58451 0.59440 0.87829 0.91731 0.96311 Alpha virt. eigenvalues -- 0.97485 0.99761 1.02325 1.03895 1.06529 Alpha virt. eigenvalues -- 1.07570 1.09107 1.10439 1.11184 1.15935 Alpha virt. eigenvalues -- 1.17741 1.22075 1.27929 1.30836 1.31537 Alpha virt. eigenvalues -- 1.34073 1.36361 1.39043 1.40651 1.42599 Alpha virt. eigenvalues -- 1.43171 1.46062 1.58828 1.65210 1.68130 Alpha virt. eigenvalues -- 1.73918 1.75684 2.02676 2.06694 2.16352 Alpha virt. eigenvalues -- 2.65564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314483 0.255286 -0.084511 0.005744 -0.000110 0.535367 2 C 0.255286 5.484110 0.230701 -0.084511 0.004352 -0.099592 3 C -0.084511 0.230701 5.484110 0.255286 -0.099592 0.004352 4 C 0.005744 -0.084511 0.255286 5.314483 0.535367 -0.000110 5 C -0.000110 0.004352 -0.099592 0.535367 5.224843 0.000001 6 C 0.535367 -0.099592 0.004352 -0.000110 0.000001 5.224843 7 H 0.399493 -0.034356 -0.004366 0.000124 -0.000003 -0.037554 8 H -0.048254 0.389674 -0.045156 -0.000839 0.000073 -0.002756 9 H -0.048205 0.389695 -0.045108 -0.000836 0.000073 -0.002751 10 H -0.000839 -0.045156 0.389674 -0.048254 -0.002756 0.000073 11 H -0.000836 -0.045108 0.389695 -0.048205 -0.002751 0.000073 12 H 0.000124 -0.004366 -0.034356 0.399493 -0.037554 -0.000003 13 H 0.000000 -0.000085 0.002824 -0.051157 0.393385 0.000000 14 H 0.000002 0.000022 -0.000971 -0.057883 0.401429 0.000000 15 H -0.051157 0.002824 -0.000085 0.000000 0.000000 0.393385 16 H -0.057883 -0.000971 0.000022 0.000002 0.000000 0.401429 7 8 9 10 11 12 1 C 0.399493 -0.048254 -0.048205 -0.000839 -0.000836 0.000124 2 C -0.034356 0.389674 0.389695 -0.045156 -0.045108 -0.004366 3 C -0.004366 -0.045156 -0.045108 0.389674 0.389695 -0.034356 4 C 0.000124 -0.000839 -0.000836 -0.048254 -0.048205 0.399493 5 C -0.000003 0.000073 0.000073 -0.002756 -0.002751 -0.037554 6 C -0.037554 -0.002756 -0.002751 0.000073 0.000073 -0.000003 7 H 0.448337 0.001727 0.001725 0.001225 0.001224 0.000002 8 H 0.001727 0.498670 -0.020666 0.002984 -0.001855 0.001225 9 H 0.001725 -0.020666 0.498562 -0.001855 0.002978 0.001224 10 H 0.001225 0.002984 -0.001855 0.498670 -0.020666 0.001727 11 H 0.001224 -0.001855 0.002978 -0.020666 0.498562 0.001725 12 H 0.000002 0.001225 0.001224 0.001727 0.001725 0.448337 13 H 0.000000 0.000000 0.000000 -0.000010 -0.000010 -0.001676 14 H 0.000000 0.000002 0.000002 0.000875 0.000875 0.001923 15 H -0.001676 -0.000010 -0.000010 0.000000 0.000000 0.000000 16 H 0.001923 0.000875 0.000875 0.000002 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000002 -0.051157 -0.057883 2 C -0.000085 0.000022 0.002824 -0.000971 3 C 0.002824 -0.000971 -0.000085 0.000022 4 C -0.051157 -0.057883 0.000000 0.000002 5 C 0.393385 0.401429 0.000000 0.000000 6 C 0.000000 0.000000 0.393385 0.401429 7 H 0.000000 0.000000 -0.001676 0.001923 8 H 0.000000 0.000002 -0.000010 0.000875 9 H 0.000000 0.000002 -0.000010 0.000875 10 H -0.000010 0.000875 0.000000 0.000002 11 H -0.000010 0.000875 0.000000 0.000002 12 H -0.001676 0.001923 0.000000 0.000000 13 H 0.469474 -0.017678 0.000000 0.000000 14 H -0.017678 0.469140 0.000000 0.000000 15 H 0.000000 0.000000 0.469474 -0.017678 16 H 0.000000 0.000000 -0.017678 0.469140 Mulliken atomic charges: 1 1 C -0.218704 2 C -0.442518 3 C -0.442518 4 C -0.218704 5 C -0.416757 6 C -0.416757 7 H 0.222174 8 H 0.224309 9 H 0.224298 10 H 0.224309 11 H 0.224298 12 H 0.222174 13 H 0.204934 14 H 0.202263 15 H 0.204934 16 H 0.202263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003470 2 C 0.006089 3 C 0.006089 4 C 0.003470 5 C -0.009559 6 C -0.009559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 936.0300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7606 YY= -42.5037 ZZ= -36.1732 XY= 0.0001 XZ= -0.0304 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2814 YY= -3.0245 ZZ= 3.3060 XY= 0.0001 XZ= -0.0304 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1080.0973 YYYY= -57.8865 ZZZZ= -110.4124 XXXY= -0.0004 XXXZ= 10.8199 YYYX= 0.0013 YYYZ= 0.0000 ZZZX= -0.3037 ZZZY= 0.0046 XXYY= -229.4191 XXZZ= -191.3788 YYZZ= -28.5821 XXYZ= -0.0002 YYXZ= -2.2902 ZZXY= -0.0014 N-N= 2.122859567095D+02 E-N=-9.625217817939D+02 KE= 2.309552300134D+02 Symmetry AG KE= 1.170720673167D+02 Symmetry AU KE= 1.138831626966D+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 0.042805074 -0.000022801 -0.007195096 2 6 -0.000655180 0.000083954 -0.003839687 3 6 0.000655180 -0.000083954 0.003839687 4 6 -0.042805074 0.000022801 0.007195096 5 6 0.006507001 0.000000844 -0.017171608 6 6 -0.006507001 -0.000000844 0.017171608 7 1 -0.001042957 0.000000360 -0.018298037 8 1 -0.001094306 -0.017037082 0.008040991 9 1 -0.001098232 0.017024529 0.008091176 10 1 0.001094306 0.017037082 -0.008040991 11 1 0.001098232 -0.017024529 -0.008091176 12 1 0.001042957 -0.000000360 0.018298037 13 1 0.011653424 -0.000001738 0.016344695 14 1 -0.003746971 0.000001362 -0.018789405 15 1 -0.011653424 0.000001738 -0.016344695 16 1 0.003746971 -0.000001362 0.018789405 ------------------------------------------------------------------- Cartesian Forces: Max 0.042805074 RMS 0.012998386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021298422 RMS 0.010665300 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00462 0.00806 0.00806 0.01652 0.01652 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04617 Eigenvalues --- 0.04617 0.05622 0.05622 0.08899 0.08899 Eigenvalues --- 0.12480 0.12480 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30079 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32694 0.32694 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.33682 Eigenvalues --- 0.57883 0.57883 RFO step: Lambda=-2.51387766D-02 EMin= 4.61706733D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07952726 RMS(Int)= 0.00092417 Iteration 2 RMS(Cart)= 0.00159611 RMS(Int)= 0.00025406 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00025406 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82892 0.01894 0.00000 0.05378 0.05378 2.88271 R2 2.52656 -0.02130 0.00000 -0.03526 -0.03526 2.49130 R3 2.07870 -0.01813 0.00000 -0.05007 -0.05007 2.02862 R4 2.87805 0.01631 0.00000 0.05005 0.05005 2.92810 R5 2.10326 -0.01856 0.00000 -0.05332 -0.05332 2.04994 R6 2.10326 -0.01857 0.00000 -0.05337 -0.05337 2.04989 R7 2.82892 0.01894 0.00000 0.05378 0.05378 2.88271 R8 2.10326 -0.01856 0.00000 -0.05332 -0.05332 2.04994 R9 2.10326 -0.01857 0.00000 -0.05337 -0.05337 2.04989 R10 2.52656 -0.02130 0.00000 -0.03526 -0.03526 2.49130 R11 2.07870 -0.01813 0.00000 -0.05007 -0.05007 2.02862 R12 2.07870 -0.01895 0.00000 -0.05236 -0.05236 2.02634 R13 2.07870 -0.01837 0.00000 -0.05074 -0.05074 2.02796 R14 2.07870 -0.01895 0.00000 -0.05236 -0.05236 2.02634 R15 2.07870 -0.01837 0.00000 -0.05074 -0.05074 2.02796 A1 2.09439 0.02013 0.00000 0.08211 0.08211 2.17651 A2 2.09440 -0.01289 0.00000 -0.05632 -0.05632 2.03808 A3 2.09440 -0.00724 0.00000 -0.02580 -0.02580 2.06860 A4 1.91113 0.01800 0.00000 0.08291 0.08248 1.99362 A5 1.91012 -0.00432 0.00000 -0.00787 -0.00811 1.90201 A6 1.91047 -0.00433 0.00000 -0.00813 -0.00835 1.90212 A7 1.91012 -0.00487 0.00000 -0.01852 -0.01926 1.89086 A8 1.91047 -0.00491 0.00000 -0.01885 -0.01957 1.89090 A9 1.91148 0.00044 0.00000 -0.02950 -0.03019 1.88129 A10 1.91113 0.01800 0.00000 0.08291 0.08248 1.99362 A11 1.91012 -0.00487 0.00000 -0.01852 -0.01926 1.89086 A12 1.91047 -0.00491 0.00000 -0.01885 -0.01957 1.89090 A13 1.91012 -0.00432 0.00000 -0.00787 -0.00811 1.90201 A14 1.91047 -0.00433 0.00000 -0.00813 -0.00835 1.90212 A15 1.91148 0.00044 0.00000 -0.02950 -0.03019 1.88129 A16 2.09439 0.02013 0.00000 0.08211 0.08211 2.17651 A17 2.09440 -0.01289 0.00000 -0.05632 -0.05632 2.03808 A18 2.09440 -0.00724 0.00000 -0.02580 -0.02580 2.06860 A19 2.09439 0.00539 0.00000 0.02910 0.02910 2.12350 A20 2.09439 0.00298 0.00000 0.01608 0.01608 2.11047 A21 2.09440 -0.00836 0.00000 -0.04518 -0.04518 2.04921 A22 2.09439 0.00539 0.00000 0.02910 0.02910 2.12350 A23 2.09439 0.00298 0.00000 0.01608 0.01608 2.11047 A24 2.09440 -0.00836 0.00000 -0.04518 -0.04518 2.04921 D1 3.14159 -0.00001 0.00000 -0.00017 -0.00018 3.14141 D2 -1.04783 0.00238 0.00000 0.02304 0.02321 -1.02462 D3 1.04719 -0.00237 0.00000 -0.02289 -0.02305 1.02414 D4 0.00000 -0.00001 0.00000 -0.00019 -0.00019 -0.00019 D5 2.09376 0.00238 0.00000 0.02303 0.02320 2.11696 D6 -2.09440 -0.00237 0.00000 -0.02290 -0.02307 -2.11747 D7 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D8 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D9 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04783 0.00274 0.00000 0.02973 0.02954 -1.01830 D13 1.04719 -0.00271 0.00000 -0.02927 -0.02907 1.01813 D14 1.04783 -0.00274 0.00000 -0.02973 -0.02954 1.01830 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04657 -0.00544 0.00000 -0.05900 -0.05860 -1.10517 D17 -1.04719 0.00271 0.00000 0.02927 0.02907 -1.01813 D18 1.04657 0.00544 0.00000 0.05900 0.05860 1.10517 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 0.00001 0.00000 0.00017 0.00018 -3.14141 D21 0.00000 0.00001 0.00000 0.00019 0.00019 0.00019 D22 1.04783 -0.00238 0.00000 -0.02304 -0.02321 1.02462 D23 -2.09376 -0.00238 0.00000 -0.02303 -0.02320 -2.11696 D24 -1.04719 0.00237 0.00000 0.02289 0.02305 -1.02414 D25 2.09440 0.00237 0.00000 0.02290 0.02307 2.11747 D26 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D27 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D28 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D29 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.021298 0.000450 NO RMS Force 0.010665 0.000300 NO Maximum Displacement 0.261434 0.001800 NO RMS Displacement 0.078478 0.001200 NO Predicted change in Energy=-1.378948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935413 0.000017 0.389012 2 6 0 0.646502 0.000112 -0.426919 3 6 0 -0.646502 -0.000112 0.426919 4 6 0 -1.935413 -0.000017 -0.389012 5 6 0 -3.149311 0.000020 0.125254 6 6 0 3.149311 -0.000020 -0.125254 7 1 0 1.831363 -0.000011 1.457458 8 1 0 0.633482 0.876723 -1.065773 9 1 0 0.633520 -0.876132 -1.066236 10 1 0 -0.633482 -0.876723 1.065773 11 1 0 -0.633520 0.876132 1.066236 12 1 0 -1.831363 0.000011 -1.457458 13 1 0 -4.023663 0.000059 -0.495487 14 1 0 -3.297947 0.000006 1.188061 15 1 0 4.023663 -0.000059 0.495487 16 1 0 3.297947 -0.000006 -1.188061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525462 0.000000 3 C 2.582193 1.549483 0.000000 4 C 3.948242 2.582193 1.525462 0.000000 5 C 5.091560 3.835764 2.520923 1.318339 0.000000 6 C 1.318339 2.520923 3.835764 5.091560 6.303601 7 H 1.073501 2.225932 2.683622 4.195004 5.155762 8 H 2.140102 1.084782 2.152981 2.797481 4.061610 9 H 2.140165 1.084757 2.152993 2.797432 4.061662 10 H 2.797481 2.152981 1.084782 2.140102 2.825358 11 H 2.797432 2.152993 1.084757 2.140165 2.825282 12 H 4.195004 2.683622 2.225932 1.073501 2.059603 13 H 6.024361 4.670668 3.500864 2.090962 1.072292 14 H 5.294010 4.262257 2.758532 2.084144 1.073150 15 H 2.090962 3.500864 4.670668 6.024361 7.182522 16 H 2.084144 2.758532 4.262257 5.294010 6.579660 6 7 8 9 10 6 C 0.000000 7 H 2.059603 0.000000 8 H 2.825358 2.927504 0.000000 9 H 2.825282 2.927704 1.752854 0.000000 10 H 4.061610 2.645279 3.036982 2.480072 0.000000 11 H 4.061662 2.645058 2.480072 3.036981 1.752854 12 H 5.155762 4.681059 2.645279 2.645058 2.927504 13 H 7.182522 6.172141 4.773129 4.773135 3.834007 14 H 6.579660 5.136380 4.615683 4.615832 2.807665 15 H 1.072292 2.394069 3.834007 3.833999 4.773129 16 H 1.073150 3.024837 2.807665 2.807420 4.615683 11 12 13 14 15 11 H 0.000000 12 H 2.927704 0.000000 13 H 3.833999 2.394069 0.000000 14 H 2.807420 3.024837 1.833302 0.000000 15 H 4.773135 6.172141 8.108111 7.354293 0.000000 16 H 4.615832 5.136380 7.354293 7.010833 1.833302 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935413 0.000017 0.389012 2 6 0 0.646502 0.000112 -0.426919 3 6 0 -0.646502 -0.000112 0.426919 4 6 0 -1.935413 -0.000017 -0.389012 5 6 0 -3.149311 0.000020 0.125254 6 6 0 3.149311 -0.000020 -0.125254 7 1 0 1.831363 -0.000011 1.457458 8 1 0 0.633482 0.876723 -1.065773 9 1 0 0.633520 -0.876132 -1.066236 10 1 0 -0.633482 -0.876723 1.065773 11 1 0 -0.633520 0.876132 1.066236 12 1 0 -1.831363 0.000011 -1.457458 13 1 0 -4.023663 0.000059 -0.495487 14 1 0 -3.297947 0.000006 1.188061 15 1 0 4.023663 -0.000059 0.495487 16 1 0 3.297947 -0.000006 -1.188061 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3417617 1.2509409 1.1990402 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2160591502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.684665807 A.U. after 10 cycles Convg = 0.9212D-08 -V/T = 2.0019 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 -0.000809420 -0.000007545 0.001141127 2 6 -0.002930565 0.000026644 -0.003086860 3 6 0.002930565 -0.000026644 0.003086860 4 6 0.000809420 0.000007545 -0.001141127 5 6 0.007107700 -0.000000153 0.000398920 6 6 -0.007107700 0.000000153 -0.000398920 7 1 -0.002332965 0.000001241 0.002363675 8 1 0.000394614 -0.000137450 -0.001643213 9 1 0.000399970 0.000124196 -0.001646496 10 1 -0.000394614 0.000137450 0.001643213 11 1 -0.000399970 -0.000124196 0.001646496 12 1 0.002332965 -0.000001241 -0.002363675 13 1 -0.000674118 0.000000281 0.000646682 14 1 -0.002884139 0.000000165 0.001246985 15 1 0.000674118 -0.000000281 -0.000646682 16 1 0.002884139 -0.000000165 -0.001246985 ------------------------------------------------------------------- Cartesian Forces: Max 0.007107700 RMS 0.002023716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009305267 RMS 0.002476792 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-02 DEPred=-1.38D-02 R= 7.85D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3460D-01 Trust test= 7.85D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00806 0.00806 0.01669 0.01669 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04088 Eigenvalues --- 0.04088 0.05536 0.05684 0.09611 0.09612 Eigenvalues --- 0.13007 0.13007 0.15373 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.21493 0.22000 Eigenvalues --- 0.22028 0.25190 0.30311 0.32109 0.32284 Eigenvalues --- 0.32284 0.32284 0.32694 0.33132 0.33598 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.38299 Eigenvalues --- 0.56820 0.57883 RFO step: Lambda=-1.05233331D-03 EMin= 4.61706733D-03 Quartic linear search produced a step of -0.11753. Iteration 1 RMS(Cart)= 0.02466397 RMS(Int)= 0.00017296 Iteration 2 RMS(Cart)= 0.00022501 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004035 ClnCor: largest displacement from symmetrization is 2.54D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88271 -0.00501 -0.00632 -0.00461 -0.01093 2.87178 R2 2.49130 -0.00237 0.00414 -0.00932 -0.00518 2.48612 R3 2.02862 0.00258 0.00589 -0.00151 0.00438 2.03300 R4 2.92810 -0.00452 -0.00588 -0.00494 -0.01082 2.91727 R5 2.04994 0.00085 0.00627 -0.00647 -0.00020 2.04974 R6 2.04989 0.00087 0.00627 -0.00644 -0.00017 2.04973 R7 2.88271 -0.00501 -0.00632 -0.00461 -0.01093 2.87178 R8 2.04994 0.00085 0.00627 -0.00647 -0.00020 2.04974 R9 2.04989 0.00087 0.00627 -0.00644 -0.00017 2.04973 R10 2.49130 -0.00237 0.00414 -0.00932 -0.00518 2.48612 R11 2.02862 0.00258 0.00589 -0.00151 0.00438 2.03300 R12 2.02634 0.00018 0.00615 -0.00816 -0.00200 2.02434 R13 2.02796 0.00163 0.00596 -0.00408 0.00188 2.02984 R14 2.02634 0.00018 0.00615 -0.00816 -0.00200 2.02434 R15 2.02796 0.00163 0.00596 -0.00408 0.00188 2.02984 A1 2.17651 -0.00200 -0.00965 0.00579 -0.00386 2.17264 A2 2.03808 -0.00112 0.00662 -0.01713 -0.01052 2.02756 A3 2.06860 0.00312 0.00303 0.01135 0.01438 2.08298 A4 1.99362 -0.00931 -0.00969 -0.02360 -0.03317 1.96045 A5 1.90201 0.00266 0.00095 0.00753 0.00858 1.91059 A6 1.90212 0.00266 0.00098 0.00737 0.00845 1.91057 A7 1.89086 0.00315 0.00226 0.01072 0.01307 1.90392 A8 1.89090 0.00315 0.00230 0.01062 0.01299 1.90389 A9 1.88129 -0.00205 0.00355 -0.01248 -0.00897 1.87232 A10 1.99362 -0.00931 -0.00969 -0.02360 -0.03317 1.96045 A11 1.89086 0.00315 0.00226 0.01072 0.01307 1.90392 A12 1.89090 0.00315 0.00230 0.01062 0.01299 1.90389 A13 1.90201 0.00266 0.00095 0.00753 0.00858 1.91059 A14 1.90212 0.00266 0.00098 0.00737 0.00845 1.91057 A15 1.88129 -0.00205 0.00355 -0.01248 -0.00897 1.87232 A16 2.17651 -0.00200 -0.00965 0.00579 -0.00386 2.17264 A17 2.03808 -0.00112 0.00662 -0.01713 -0.01052 2.02756 A18 2.06860 0.00312 0.00303 0.01135 0.01438 2.08298 A19 2.12350 -0.00057 -0.00342 0.00184 -0.00158 2.12191 A20 2.11047 0.00301 -0.00189 0.01923 0.01734 2.12782 A21 2.04921 -0.00243 0.00531 -0.02107 -0.01576 2.03345 A22 2.12350 -0.00057 -0.00342 0.00184 -0.00158 2.12191 A23 2.11047 0.00301 -0.00189 0.01923 0.01734 2.12782 A24 2.04921 -0.00243 0.00531 -0.02107 -0.01576 2.03345 D1 3.14141 0.00000 0.00002 -0.00014 -0.00012 3.14130 D2 -1.02462 -0.00027 -0.00273 0.00326 0.00050 -1.02412 D3 1.02414 0.00027 0.00271 -0.00328 -0.00055 1.02359 D4 -0.00019 0.00000 0.00002 -0.00015 -0.00013 -0.00031 D5 2.11696 -0.00027 -0.00273 0.00325 0.00050 2.11745 D6 -2.11747 0.00027 0.00271 -0.00329 -0.00056 -2.11802 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01830 -0.00048 -0.00347 0.00178 -0.00172 -1.02001 D13 1.01813 0.00049 0.00342 -0.00150 0.00194 1.02006 D14 1.01830 0.00048 0.00347 -0.00178 0.00172 1.02001 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10517 0.00096 0.00689 -0.00329 0.00366 -1.10151 D17 -1.01813 -0.00049 -0.00342 0.00150 -0.00194 -1.02006 D18 1.10517 -0.00096 -0.00689 0.00329 -0.00366 1.10151 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14141 0.00000 -0.00002 0.00014 0.00012 -3.14130 D21 0.00019 0.00000 -0.00002 0.00015 0.00013 0.00031 D22 1.02462 0.00027 0.00273 -0.00326 -0.00050 1.02412 D23 -2.11696 0.00027 0.00273 -0.00325 -0.00050 -2.11745 D24 -1.02414 -0.00027 -0.00271 0.00328 0.00055 -1.02359 D25 2.11747 -0.00027 -0.00271 0.00329 0.00056 2.11802 D26 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D27 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D28 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.009305 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.084777 0.001800 NO RMS Displacement 0.024760 0.001200 NO Predicted change in Energy=-7.206889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910659 0.000043 0.381806 2 6 0 0.633236 0.000176 -0.441370 3 6 0 -0.633236 -0.000176 0.441370 4 6 0 -1.910659 -0.000043 -0.381806 5 6 0 -3.124181 0.000035 0.126291 6 6 0 3.124181 -0.000035 -0.126291 7 1 0 1.786501 0.000033 1.450436 8 1 0 0.617393 0.873813 -1.084042 9 1 0 0.617526 -0.873130 -1.084485 10 1 0 -0.617393 -0.873813 1.084042 11 1 0 -0.617526 0.873130 1.084485 12 1 0 -1.786501 -0.000033 -1.450436 13 1 0 -3.994062 0.000099 -0.498885 14 1 0 -3.295844 0.000040 1.186631 15 1 0 3.994062 -0.000099 0.498885 16 1 0 3.295844 -0.000040 -1.186631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519680 0.000000 3 C 2.544592 1.543755 0.000000 4 C 3.896867 2.544592 1.519680 0.000000 5 C 5.041319 3.800055 2.510793 1.315598 0.000000 6 C 1.315598 2.510793 3.800055 5.041319 6.253465 7 H 1.075818 2.215615 2.621706 4.126270 5.086075 8 H 2.141196 1.084676 2.157501 2.765467 4.028370 9 H 2.141175 1.084669 2.157472 2.765458 4.028494 10 H 2.765467 2.157501 1.084676 2.141196 2.822213 11 H 2.765458 2.157472 1.084669 2.141175 2.822012 12 H 4.126270 2.621706 2.215615 1.075818 2.067717 13 H 5.970038 4.627655 3.489876 2.086690 1.071232 14 H 5.268341 4.253005 2.764941 2.092542 1.074146 15 H 2.086690 3.489876 4.627655 5.970038 7.127988 16 H 2.092542 2.764941 4.253005 5.268341 6.552899 6 7 8 9 10 6 C 0.000000 7 H 2.067717 0.000000 8 H 2.822213 2.924702 0.000000 9 H 2.822012 2.924849 1.746944 0.000000 10 H 4.028370 2.583904 3.046224 2.495502 0.000000 11 H 4.028494 2.583712 2.495502 3.046179 1.746944 12 H 5.086075 4.602326 2.583904 2.583712 2.924702 13 H 7.127988 6.100391 4.729831 4.729926 3.830310 14 H 6.552899 5.089188 4.607913 4.608129 2.819263 15 H 1.071232 2.403908 3.830310 3.830175 4.729831 16 H 1.074146 3.038459 2.819263 2.818885 4.607913 11 12 13 14 15 11 H 0.000000 12 H 2.924849 0.000000 13 H 3.830175 2.403908 0.000000 14 H 2.818885 3.038459 1.824410 0.000000 15 H 4.729926 6.100391 8.050197 7.322276 0.000000 16 H 4.608129 5.089188 7.322276 7.005906 1.824410 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910659 0.000043 0.381806 2 6 0 0.633236 0.000176 -0.441370 3 6 0 -0.633236 -0.000176 0.441370 4 6 0 -1.910659 -0.000043 -0.381806 5 6 0 -3.124181 0.000035 0.126291 6 6 0 3.124181 -0.000035 -0.126291 7 1 0 1.786501 0.000033 1.450436 8 1 0 0.617393 0.873813 -1.084042 9 1 0 0.617526 -0.873130 -1.084485 10 1 0 -0.617393 -0.873813 1.084042 11 1 0 -0.617526 0.873130 1.084485 12 1 0 -1.786501 -0.000033 -1.450436 13 1 0 -3.994062 0.000099 -0.498885 14 1 0 -3.295844 0.000040 1.186631 15 1 0 3.994062 -0.000099 0.498885 16 1 0 3.295844 -0.000040 -1.186631 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0995614 1.2743227 1.2195820 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1708811330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685374972 A.U. after 10 cycles Convg = 0.2025D-08 -V/T = 2.0017 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 -0.000317671 0.000002515 -0.000651521 2 6 -0.000155596 -0.000005801 0.001771902 3 6 0.000155596 0.000005801 -0.001771902 4 6 0.000317671 -0.000002515 0.000651521 5 6 0.001029171 0.000001076 -0.000201112 6 6 -0.001029171 -0.000001076 0.000201112 7 1 -0.000173286 0.000001172 0.000427964 8 1 -0.000264154 0.000765735 -0.000337185 9 1 -0.000261852 -0.000766929 -0.000344327 10 1 0.000264154 -0.000765735 0.000337185 11 1 0.000261852 0.000766929 0.000344327 12 1 0.000173286 -0.000001172 -0.000427964 13 1 -0.001517618 0.000000630 -0.000495929 14 1 -0.000453245 -0.000000340 0.000671877 15 1 0.001517618 -0.000000630 0.000495929 16 1 0.000453245 0.000000340 -0.000671877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771902 RMS 0.000637482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001521790 RMS 0.000451406 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 Update second derivatives using D2CorX and points 1 2 3 DE= -7.09D-04 DEPred=-7.21D-04 R= 9.84D-01 SS= 1.41D+00 RLast= 7.49D-02 DXNew= 8.4853D-01 2.2457D-01 Trust test= 9.84D-01 RLast= 7.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00806 0.00806 0.01682 0.01682 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04245 Eigenvalues --- 0.04245 0.05539 0.05697 0.09359 0.09424 Eigenvalues --- 0.12830 0.12830 0.14451 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.21313 0.21962 Eigenvalues --- 0.22000 0.27132 0.30231 0.32284 0.32284 Eigenvalues --- 0.32284 0.32504 0.32694 0.33431 0.33681 Eigenvalues --- 0.33682 0.33682 0.33682 0.34392 0.37064 Eigenvalues --- 0.57766 0.57883 RFO step: Lambda=-4.55710950D-05 EMin= 4.61706733D-03 Quartic linear search produced a step of -0.02349. Iteration 1 RMS(Cart)= 0.00267160 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87178 0.00027 0.00026 0.00023 0.00048 2.87226 R2 2.48612 0.00086 0.00012 0.00118 0.00131 2.48742 R3 2.03300 0.00045 -0.00010 0.00151 0.00141 2.03441 R4 2.91727 -0.00070 0.00025 -0.00281 -0.00255 2.91472 R5 2.04974 0.00082 0.00000 0.00245 0.00245 2.05219 R6 2.04973 0.00083 0.00000 0.00247 0.00247 2.05220 R7 2.87178 0.00027 0.00026 0.00023 0.00048 2.87226 R8 2.04974 0.00082 0.00000 0.00245 0.00245 2.05219 R9 2.04973 0.00083 0.00000 0.00247 0.00247 2.05220 R10 2.48612 0.00086 0.00012 0.00118 0.00131 2.48742 R11 2.03300 0.00045 -0.00010 0.00151 0.00141 2.03441 R12 2.02434 0.00152 0.00005 0.00426 0.00431 2.02865 R13 2.02984 0.00074 -0.00004 0.00221 0.00217 2.03201 R14 2.02434 0.00152 0.00005 0.00426 0.00431 2.02865 R15 2.02984 0.00074 -0.00004 0.00221 0.00217 2.03201 A1 2.17264 0.00053 0.00009 0.00214 0.00224 2.17488 A2 2.02756 -0.00039 0.00025 -0.00248 -0.00223 2.02533 A3 2.08298 -0.00014 -0.00034 0.00034 0.00000 2.08298 A4 1.96045 0.00042 0.00078 0.00002 0.00080 1.96124 A5 1.91059 0.00001 -0.00020 0.00143 0.00122 1.91181 A6 1.91057 0.00001 -0.00020 0.00145 0.00125 1.91181 A7 1.90392 -0.00032 -0.00031 -0.00183 -0.00214 1.90179 A8 1.90389 -0.00032 -0.00031 -0.00178 -0.00209 1.90180 A9 1.87232 0.00019 0.00021 0.00074 0.00095 1.87327 A10 1.96045 0.00042 0.00078 0.00002 0.00080 1.96124 A11 1.90392 -0.00032 -0.00031 -0.00183 -0.00214 1.90179 A12 1.90389 -0.00032 -0.00031 -0.00178 -0.00209 1.90180 A13 1.91059 0.00001 -0.00020 0.00143 0.00122 1.91181 A14 1.91057 0.00001 -0.00020 0.00145 0.00125 1.91181 A15 1.87232 0.00019 0.00021 0.00074 0.00095 1.87327 A16 2.17264 0.00053 0.00009 0.00214 0.00224 2.17488 A17 2.02756 -0.00039 0.00025 -0.00248 -0.00223 2.02533 A18 2.08298 -0.00014 -0.00034 0.00034 0.00000 2.08298 A19 2.12191 0.00042 0.00004 0.00247 0.00251 2.12442 A20 2.12782 0.00013 -0.00041 0.00172 0.00131 2.12913 A21 2.03345 -0.00056 0.00037 -0.00419 -0.00382 2.02963 A22 2.12191 0.00042 0.00004 0.00247 0.00251 2.12442 A23 2.12782 0.00013 -0.00041 0.00172 0.00131 2.12913 A24 2.03345 -0.00056 0.00037 -0.00419 -0.00382 2.02963 D1 3.14130 0.00000 0.00000 -0.00007 -0.00007 3.14123 D2 -1.02412 -0.00012 -0.00001 -0.00138 -0.00140 -1.02552 D3 1.02359 0.00012 0.00001 0.00118 0.00119 1.02478 D4 -0.00031 0.00000 0.00000 -0.00005 -0.00005 -0.00037 D5 2.11745 -0.00012 -0.00001 -0.00137 -0.00138 2.11607 D6 -2.11802 0.00012 0.00001 0.00119 0.00121 -2.11682 D7 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D8 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02001 0.00007 0.00004 0.00055 0.00059 -1.01943 D13 1.02006 -0.00007 -0.00005 -0.00060 -0.00065 1.01942 D14 1.02001 -0.00007 -0.00004 -0.00055 -0.00059 1.01943 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10151 -0.00014 -0.00009 -0.00115 -0.00124 -1.10275 D17 -1.02006 0.00007 0.00005 0.00060 0.00065 -1.01942 D18 1.10151 0.00014 0.00009 0.00115 0.00124 1.10275 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14130 0.00000 0.00000 0.00007 0.00007 -3.14123 D21 0.00031 0.00000 0.00000 0.00005 0.00005 0.00037 D22 1.02412 0.00012 0.00001 0.00138 0.00140 1.02552 D23 -2.11745 0.00012 0.00001 0.00137 0.00138 -2.11607 D24 -1.02359 -0.00012 -0.00001 -0.00118 -0.00119 -1.02478 D25 2.11802 -0.00012 -0.00001 -0.00119 -0.00121 2.11682 D26 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D27 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.008684 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-2.318799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911036 0.000075 0.381001 2 6 0 0.632610 0.000191 -0.441087 3 6 0 -0.632610 -0.000191 0.441087 4 6 0 -1.911036 -0.000075 -0.381001 5 6 0 -3.125843 0.000049 0.125811 6 6 0 3.125843 -0.000049 -0.125811 7 1 0 1.785429 0.000103 1.450212 8 1 0 0.614306 0.875208 -1.084010 9 1 0 0.614485 -0.874445 -1.084537 10 1 0 -0.614306 -0.875208 1.084010 11 1 0 -0.614485 0.874445 1.084537 12 1 0 -1.785429 -0.000103 -1.450212 13 1 0 -3.998349 0.000119 -0.499620 14 1 0 -3.300439 0.000090 1.186836 15 1 0 3.998349 -0.000119 0.499620 16 1 0 3.300439 -0.000090 -1.186836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519935 0.000000 3 C 2.544355 1.542404 0.000000 4 C 3.897292 2.544355 1.519935 0.000000 5 C 5.043340 3.800966 2.513088 1.316288 0.000000 6 C 1.316288 2.513088 3.800966 5.043340 6.256748 7 H 1.076564 2.214950 2.620161 4.125191 5.086712 8 H 2.143274 1.085975 2.155700 2.763638 4.027194 9 H 2.143276 1.085977 2.155712 2.763647 4.027374 10 H 2.763638 2.155700 1.085975 2.143274 2.827019 11 H 2.763647 2.155712 1.085977 2.143276 2.826773 12 H 4.125191 2.620161 2.214950 1.076564 2.068951 13 H 5.974641 4.631329 3.494729 2.090681 1.073514 14 H 5.273410 4.256643 2.770101 2.094888 1.075294 15 H 2.090681 3.494729 4.631329 5.974641 7.133993 16 H 2.094888 2.770101 4.256643 5.273410 6.558975 6 7 8 9 10 6 C 0.000000 7 H 2.068951 0.000000 8 H 2.827019 2.925683 0.000000 9 H 2.826773 2.925902 1.749653 0.000000 10 H 4.027194 2.580505 3.045284 2.492494 0.000000 11 H 4.027374 2.580268 2.492494 3.045303 1.749653 12 H 5.086712 4.600380 2.580505 2.580268 2.925683 13 H 7.133993 6.103601 4.731161 4.731303 3.837425 14 H 6.558975 5.092684 4.609534 4.609835 2.827018 15 H 1.073514 2.408452 3.837425 3.837257 4.731161 16 H 1.075294 3.041263 2.827018 2.826537 4.609534 11 12 13 14 15 11 H 0.000000 12 H 2.925902 0.000000 13 H 3.837257 2.408452 0.000000 14 H 2.826537 3.041263 1.825161 0.000000 15 H 4.731303 6.103601 8.058888 7.331070 0.000000 16 H 4.609835 5.092684 7.331070 7.014693 1.825161 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911036 0.000075 0.381001 2 6 0 0.632610 0.000191 -0.441087 3 6 0 -0.632610 -0.000191 0.441087 4 6 0 -1.911036 -0.000075 -0.381001 5 6 0 -3.125843 0.000049 0.125811 6 6 0 3.125843 -0.000049 -0.125811 7 1 0 1.785429 0.000103 1.450212 8 1 0 0.614306 0.875208 -1.084010 9 1 0 0.614485 -0.874445 -1.084537 10 1 0 -0.614306 -0.875208 1.084010 11 1 0 -0.614485 0.874445 1.084537 12 1 0 -1.785429 -0.000103 -1.450212 13 1 0 -3.998349 0.000119 -0.499620 14 1 0 -3.300439 0.000090 1.186836 15 1 0 3.998349 -0.000119 0.499620 16 1 0 3.300439 -0.000090 -1.186836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1108618 1.2730974 1.2185534 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0745301634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685395451 A.U. after 8 cycles Convg = 0.5088D-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 0.000246981 -0.000000816 -0.000282305 2 6 0.000083556 0.000000202 -0.000016583 3 6 -0.000083556 -0.000000202 0.000016583 4 6 -0.000246981 0.000000816 0.000282305 5 6 0.000240248 0.000001225 -0.000258304 6 6 -0.000240248 -0.000001225 0.000258304 7 1 0.000058187 0.000001400 -0.000065950 8 1 0.000079956 -0.000066709 0.000022920 9 1 0.000079892 0.000069497 0.000023764 10 1 -0.000079956 0.000066709 -0.000022920 11 1 -0.000079892 -0.000069497 -0.000023764 12 1 -0.000058187 -0.000001400 0.000065950 13 1 0.000146808 -0.000000493 0.000146767 14 1 -0.000015672 0.000000225 -0.000098486 15 1 -0.000146808 0.000000493 -0.000146767 16 1 0.000015672 -0.000000225 0.000098486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282305 RMS 0.000121846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000423617 RMS 0.000097703 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.05D-05 DEPred=-2.32D-05 R= 8.83D-01 SS= 1.41D+00 RLast= 1.40D-02 DXNew= 8.4853D-01 4.1957D-02 Trust test= 8.83D-01 RLast= 1.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00462 0.00806 0.00806 0.01683 0.01683 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04244 Eigenvalues --- 0.04244 0.05547 0.05704 0.09356 0.09793 Eigenvalues --- 0.12832 0.12832 0.13683 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16114 0.21191 0.21966 Eigenvalues --- 0.22000 0.26584 0.30382 0.32284 0.32284 Eigenvalues --- 0.32284 0.32530 0.32694 0.33393 0.33680 Eigenvalues --- 0.33682 0.33682 0.33682 0.36411 0.37112 Eigenvalues --- 0.57883 0.61508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.67524075D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89636 0.10364 Iteration 1 RMS(Cart)= 0.00044293 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87226 -0.00013 -0.00005 -0.00031 -0.00036 2.87191 R2 2.48742 -0.00042 -0.00014 -0.00050 -0.00063 2.48679 R3 2.03441 -0.00007 -0.00015 0.00000 -0.00015 2.03426 R4 2.91472 0.00021 0.00026 0.00027 0.00054 2.91526 R5 2.05219 -0.00007 -0.00025 0.00013 -0.00012 2.05207 R6 2.05220 -0.00007 -0.00026 0.00012 -0.00013 2.05207 R7 2.87226 -0.00013 -0.00005 -0.00031 -0.00036 2.87191 R8 2.05219 -0.00007 -0.00025 0.00013 -0.00012 2.05207 R9 2.05220 -0.00007 -0.00026 0.00012 -0.00013 2.05207 R10 2.48742 -0.00042 -0.00014 -0.00050 -0.00063 2.48679 R11 2.03441 -0.00007 -0.00015 0.00000 -0.00015 2.03426 R12 2.02865 -0.00020 -0.00045 0.00002 -0.00043 2.02822 R13 2.03201 -0.00009 -0.00022 0.00003 -0.00019 2.03182 R14 2.02865 -0.00020 -0.00045 0.00002 -0.00043 2.02822 R15 2.03201 -0.00009 -0.00022 0.00003 -0.00019 2.03182 A1 2.17488 0.00005 -0.00023 0.00047 0.00023 2.17511 A2 2.02533 0.00003 0.00023 -0.00010 0.00013 2.02546 A3 2.08298 -0.00007 0.00000 -0.00037 -0.00037 2.08261 A4 1.96124 0.00008 -0.00008 0.00042 0.00033 1.96158 A5 1.91181 -0.00007 -0.00013 -0.00039 -0.00052 1.91130 A6 1.91181 -0.00007 -0.00013 -0.00038 -0.00051 1.91130 A7 1.90179 0.00004 0.00022 0.00020 0.00042 1.90221 A8 1.90180 0.00003 0.00022 0.00019 0.00041 1.90221 A9 1.87327 -0.00001 -0.00010 -0.00005 -0.00015 1.87312 A10 1.96124 0.00008 -0.00008 0.00042 0.00033 1.96158 A11 1.90179 0.00004 0.00022 0.00020 0.00042 1.90221 A12 1.90180 0.00003 0.00022 0.00019 0.00041 1.90221 A13 1.91181 -0.00007 -0.00013 -0.00039 -0.00052 1.91130 A14 1.91181 -0.00007 -0.00013 -0.00038 -0.00051 1.91130 A15 1.87327 -0.00001 -0.00010 -0.00005 -0.00015 1.87312 A16 2.17488 0.00005 -0.00023 0.00047 0.00023 2.17511 A17 2.02533 0.00003 0.00023 -0.00010 0.00013 2.02546 A18 2.08298 -0.00007 0.00000 -0.00037 -0.00037 2.08261 A19 2.12442 0.00002 -0.00026 0.00045 0.00019 2.12462 A20 2.12913 0.00002 -0.00014 0.00029 0.00016 2.12929 A21 2.02963 -0.00004 0.00040 -0.00075 -0.00035 2.02928 A22 2.12442 0.00002 -0.00026 0.00045 0.00019 2.12462 A23 2.12913 0.00002 -0.00014 0.00029 0.00016 2.12929 A24 2.02963 -0.00004 0.00040 -0.00075 -0.00035 2.02928 D1 3.14123 0.00000 0.00001 -0.00010 -0.00009 3.14114 D2 -1.02552 0.00005 0.00014 0.00016 0.00030 -1.02522 D3 1.02478 -0.00005 -0.00012 -0.00035 -0.00048 1.02430 D4 -0.00037 0.00000 0.00001 -0.00011 -0.00011 -0.00047 D5 2.11607 0.00005 0.00014 0.00015 0.00029 2.11636 D6 -2.11682 -0.00005 -0.00012 -0.00037 -0.00049 -2.11731 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01943 -0.00001 -0.00006 -0.00008 -0.00014 -1.01957 D13 1.01942 0.00001 0.00007 0.00008 0.00015 1.01956 D14 1.01943 0.00001 0.00006 0.00008 0.00014 1.01957 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10275 0.00003 0.00013 0.00016 0.00029 -1.10246 D17 -1.01942 -0.00001 -0.00007 -0.00008 -0.00015 -1.01956 D18 1.10275 -0.00003 -0.00013 -0.00016 -0.00029 1.10246 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14123 0.00000 -0.00001 0.00010 0.00009 -3.14114 D21 0.00037 0.00000 -0.00001 0.00011 0.00011 0.00047 D22 1.02552 -0.00005 -0.00014 -0.00016 -0.00030 1.02522 D23 -2.11607 -0.00005 -0.00014 -0.00015 -0.00029 -2.11636 D24 -1.02478 0.00005 0.00012 0.00035 0.00048 -1.02430 D25 2.11682 0.00005 0.00012 0.00037 0.00049 2.11731 D26 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D27 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D28 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-7.862653D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5199 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3163 -DE/DX = -0.0004 ! ! R3 R(1,7) 1.0766 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.5424 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.086 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.086 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5199 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.086 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.086 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.3163 -DE/DX = -0.0004 ! ! R11 R(4,12) 1.0766 -DE/DX = -0.0001 ! ! R12 R(5,13) 1.0735 -DE/DX = -0.0002 ! ! R13 R(5,14) 1.0753 -DE/DX = -0.0001 ! ! R14 R(6,15) 1.0735 -DE/DX = -0.0002 ! ! R15 R(6,16) 1.0753 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 124.6114 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.0427 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3459 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 112.371 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 109.5389 -DE/DX = -0.0001 ! ! A6 A(1,2,9) 109.5389 -DE/DX = -0.0001 ! ! A7 A(3,2,8) 108.9644 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9652 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.3302 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.371 -DE/DX = 0.0001 ! ! A11 A(2,3,10) 108.9644 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.9652 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.5389 -DE/DX = -0.0001 ! ! A14 A(4,3,11) 109.5389 -DE/DX = -0.0001 ! ! A15 A(10,3,11) 107.3302 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.6114 -DE/DX = 0.0 ! ! A17 A(3,4,12) 116.0427 -DE/DX = 0.0 ! ! A18 A(5,4,12) 119.3459 -DE/DX = -0.0001 ! ! A19 A(4,5,13) 121.7205 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.9902 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2893 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.7205 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.9902 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9794 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.7578 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 58.7155 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -0.0209 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 121.2419 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -121.2848 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 179.9995 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -0.0008 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.0002 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 179.9995 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -58.4089 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 58.4082 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 58.4089 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -63.1829 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -58.4082 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 63.1829 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.9794 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 0.0209 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 58.7578 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -121.2419 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -58.7155 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 121.2848 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) -179.9995 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) 0.0008 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) 0.0002 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911036 0.000075 0.381001 2 6 0 0.632610 0.000191 -0.441087 3 6 0 -0.632610 -0.000191 0.441087 4 6 0 -1.911036 -0.000075 -0.381001 5 6 0 -3.125843 0.000049 0.125811 6 6 0 3.125843 -0.000049 -0.125811 7 1 0 1.785429 0.000103 1.450212 8 1 0 0.614306 0.875208 -1.084010 9 1 0 0.614485 -0.874445 -1.084537 10 1 0 -0.614306 -0.875208 1.084010 11 1 0 -0.614485 0.874445 1.084537 12 1 0 -1.785429 -0.000103 -1.450212 13 1 0 -3.998349 0.000119 -0.499620 14 1 0 -3.300439 0.000090 1.186836 15 1 0 3.998349 -0.000119 0.499620 16 1 0 3.300439 -0.000090 -1.186836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519935 0.000000 3 C 2.544355 1.542404 0.000000 4 C 3.897292 2.544355 1.519935 0.000000 5 C 5.043340 3.800966 2.513088 1.316288 0.000000 6 C 1.316288 2.513088 3.800966 5.043340 6.256748 7 H 1.076564 2.214950 2.620161 4.125191 5.086712 8 H 2.143274 1.085975 2.155700 2.763638 4.027194 9 H 2.143276 1.085977 2.155712 2.763647 4.027374 10 H 2.763638 2.155700 1.085975 2.143274 2.827019 11 H 2.763647 2.155712 1.085977 2.143276 2.826773 12 H 4.125191 2.620161 2.214950 1.076564 2.068951 13 H 5.974641 4.631329 3.494729 2.090681 1.073514 14 H 5.273410 4.256643 2.770101 2.094888 1.075294 15 H 2.090681 3.494729 4.631329 5.974641 7.133993 16 H 2.094888 2.770101 4.256643 5.273410 6.558975 6 7 8 9 10 6 C 0.000000 7 H 2.068951 0.000000 8 H 2.827019 2.925683 0.000000 9 H 2.826773 2.925902 1.749653 0.000000 10 H 4.027194 2.580505 3.045284 2.492494 0.000000 11 H 4.027374 2.580268 2.492494 3.045303 1.749653 12 H 5.086712 4.600380 2.580505 2.580268 2.925683 13 H 7.133993 6.103601 4.731161 4.731303 3.837425 14 H 6.558975 5.092684 4.609534 4.609835 2.827018 15 H 1.073514 2.408452 3.837425 3.837257 4.731161 16 H 1.075294 3.041263 2.827018 2.826537 4.609534 11 12 13 14 15 11 H 0.000000 12 H 2.925902 0.000000 13 H 3.837257 2.408452 0.000000 14 H 2.826537 3.041263 1.825161 0.000000 15 H 4.731303 6.103601 8.058888 7.331070 0.000000 16 H 4.609835 5.092684 7.331070 7.014693 1.825161 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911036 0.000075 0.381001 2 6 0 0.632610 0.000191 -0.441087 3 6 0 -0.632610 -0.000191 0.441087 4 6 0 -1.911036 -0.000075 -0.381001 5 6 0 -3.125843 0.000049 0.125811 6 6 0 3.125843 -0.000049 -0.125811 7 1 0 1.785429 0.000103 1.450212 8 1 0 0.614306 0.875208 -1.084010 9 1 0 0.614485 -0.874445 -1.084537 10 1 0 -0.614306 -0.875208 1.084010 11 1 0 -0.614485 0.874445 1.084537 12 1 0 -1.785429 -0.000103 -1.450212 13 1 0 -3.998349 0.000119 -0.499620 14 1 0 -3.300439 0.000090 1.186836 15 1 0 3.998349 -0.000119 0.499620 16 1 0 3.300439 -0.000090 -1.186836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1108618 1.2730974 1.2185534 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17357 -11.17354 -11.16896 -11.16874 -11.15675 Alpha occ. eigenvalues -- -11.15673 -1.09754 -1.05300 -0.98053 -0.86031 Alpha occ. eigenvalues -- -0.77084 -0.74873 -0.64434 -0.62795 -0.61650 Alpha occ. eigenvalues -- -0.60493 -0.56234 -0.51650 -0.48926 -0.48610 Alpha occ. eigenvalues -- -0.46568 -0.36145 -0.36061 Alpha virt. eigenvalues -- 0.17028 0.19809 0.27900 0.29479 0.30671 Alpha virt. eigenvalues -- 0.31553 0.32219 0.33850 0.36168 0.36524 Alpha virt. eigenvalues -- 0.40244 0.41887 0.46771 0.47067 0.51362 Alpha virt. eigenvalues -- 0.59306 0.59945 0.87704 0.88204 0.94289 Alpha virt. eigenvalues -- 0.96089 0.99219 1.01406 1.03234 1.06547 Alpha virt. eigenvalues -- 1.06975 1.09566 1.11740 1.12231 1.15410 Alpha virt. eigenvalues -- 1.19683 1.22041 1.29006 1.32675 1.33966 Alpha virt. eigenvalues -- 1.36139 1.39286 1.40200 1.41255 1.42004 Alpha virt. eigenvalues -- 1.43505 1.48201 1.59490 1.62641 1.64587 Alpha virt. eigenvalues -- 1.73120 1.75539 2.02169 2.06298 2.16471 Alpha virt. eigenvalues -- 2.64470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264287 0.266837 -0.067784 0.003856 -0.000054 0.549242 2 C 0.266837 5.443825 0.247869 -0.067784 0.002765 -0.081783 3 C -0.067784 0.247869 5.443825 0.266837 -0.081783 0.002765 4 C 0.003856 -0.067784 0.266837 5.264287 0.549242 -0.000054 5 C -0.000054 0.002765 -0.081783 0.549242 5.200839 0.000000 6 C 0.549242 -0.081783 0.002765 -0.000054 0.000000 5.200839 7 H 0.401235 -0.039634 -0.003006 0.000070 -0.000001 -0.042116 8 H -0.046550 0.386288 -0.045292 -0.000259 0.000061 -0.001522 9 H -0.046551 0.386296 -0.045288 -0.000260 0.000061 -0.001520 10 H -0.000259 -0.045292 0.386288 -0.046550 -0.001522 0.000061 11 H -0.000260 -0.045288 0.386296 -0.046551 -0.001520 0.000061 12 H 0.000070 -0.003006 -0.039634 0.401235 -0.042116 -0.000001 13 H 0.000000 -0.000062 0.002466 -0.050350 0.396797 0.000000 14 H 0.000001 0.000003 -0.001211 -0.055608 0.400629 0.000000 15 H -0.050350 0.002466 -0.000062 0.000000 0.000000 0.396797 16 H -0.055608 -0.001211 0.000003 0.000001 0.000000 0.400629 7 8 9 10 11 12 1 C 0.401235 -0.046550 -0.046551 -0.000259 -0.000260 0.000070 2 C -0.039634 0.386288 0.386296 -0.045292 -0.045288 -0.003006 3 C -0.003006 -0.045292 -0.045288 0.386288 0.386296 -0.039634 4 C 0.000070 -0.000259 -0.000260 -0.046550 -0.046551 0.401235 5 C -0.000001 0.000061 0.000061 -0.001522 -0.001520 -0.042116 6 C -0.042116 -0.001522 -0.001520 0.000061 0.000061 -0.000001 7 H 0.455338 0.001868 0.001869 0.001268 0.001269 0.000004 8 H 0.001868 0.498461 -0.024799 0.003174 -0.002039 0.001268 9 H 0.001869 -0.024799 0.498460 -0.002039 0.003174 0.001269 10 H 0.001268 0.003174 -0.002039 0.498461 -0.024799 0.001868 11 H 0.001269 -0.002039 0.003174 -0.024799 0.498460 0.001869 12 H 0.000004 0.001268 0.001269 0.001868 0.001869 0.455338 13 H 0.000000 0.000000 0.000000 -0.000021 -0.000021 -0.002244 14 H 0.000000 0.000002 0.000002 0.000765 0.000766 0.002296 15 H -0.002244 -0.000021 -0.000021 0.000000 0.000000 0.000000 16 H 0.002296 0.000765 0.000766 0.000002 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000001 -0.050350 -0.055608 2 C -0.000062 0.000003 0.002466 -0.001211 3 C 0.002466 -0.001211 -0.000062 0.000003 4 C -0.050350 -0.055608 0.000000 0.000001 5 C 0.396797 0.400629 0.000000 0.000000 6 C 0.000000 0.000000 0.396797 0.400629 7 H 0.000000 0.000000 -0.002244 0.002296 8 H 0.000000 0.000002 -0.000021 0.000765 9 H 0.000000 0.000002 -0.000021 0.000766 10 H -0.000021 0.000765 0.000000 0.000002 11 H -0.000021 0.000766 0.000000 0.000002 12 H -0.002244 0.002296 0.000000 0.000000 13 H 0.464548 -0.021720 0.000000 0.000000 14 H -0.021720 0.469848 0.000000 0.000000 15 H 0.000000 0.000000 0.464548 -0.021720 16 H 0.000000 0.000000 -0.021720 0.469848 Mulliken atomic charges: 1 1 C -0.218110 2 C -0.452289 3 C -0.452289 4 C -0.218110 5 C -0.423399 6 C -0.423399 7 H 0.221785 8 H 0.228595 9 H 0.228582 10 H 0.228595 11 H 0.228582 12 H 0.221785 13 H 0.210608 14 H 0.204228 15 H 0.210608 16 H 0.204228 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003676 2 C 0.004888 3 C 0.004888 4 C 0.003676 5 C -0.008564 6 C -0.008564 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 969.4959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5234 YY= -42.3518 ZZ= -36.3747 XY= -0.0005 XZ= -0.1669 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5599 YY= -3.2685 ZZ= 2.7086 XY= -0.0005 XZ= -0.1669 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.4450 YYYY= -56.5258 ZZZZ= -106.4423 XXXY= -0.0157 XXXZ= 7.1377 YYYX= -0.0015 YYYZ= 0.0006 ZZZX= 0.6190 ZZZY= 0.0049 XXYY= -236.9182 XXZZ= -199.2324 YYZZ= -27.4031 XXYZ= 0.0013 YYXZ= -1.4218 ZZXY= -0.0019 N-N= 2.110745301634D+02 E-N=-9.602936427630D+02 KE= 2.312635478423D+02 Symmetry AG KE= 1.171987281278D+02 Symmetry AU KE= 1.140648197145D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|JS4310|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,1.9110362478,0.0 000747927,0.3810012304|C,0.6326095347,0.0001906512,-0.4410868466|C,-0. 6326095347,-0.0001906512,0.4410868466|C,-1.9110362478,-0.0000747927,-0 .3810012304|C,-3.1258432429,0.0000486797,0.1258112186|C,3.1258432429,- 0.0000486797,-0.1258112186|H,1.785429288,0.0001033921,1.4502122513|H,0 .6143062732,0.8752080057,-1.0840100926|H,0.6144849743,-0.8744452892,-1 .0845373118|H,-0.6143062732,-0.8752080057,1.0840100926|H,-0.6144849743 ,0.8744452892,1.0845373118|H,-1.785429288,-0.0001033921,-1.4502122513| H,-3.9983492642,0.0001188118,-0.4996203033|H,-3.3004393662,0.000090196 8,1.1868361406|H,3.9983492642,-0.0001188118,0.4996203033|H,3.300439366 2,-0.0000901968,-1.1868361406||Version=EM64W-G09RevC.01|State=1-AG|HF= -231.6853955|RMSD=5.088e-009|RMSF=1.218e-004|Dipole=0.,0.,0.|Quadrupol e=0.4162494,-2.4300341,2.0137847,-0.0003921,-0.124049,0.0001528|PG=CI [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 16:18:46 2012.