Entering Link 1 = C:\G09W\l1.exe PID= 4588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ anti_4_ja2209.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.94595 0.32128 -1.06218 H -2.41278 -0.07534 -1.90082 H -4.01595 0.32128 -1.06218 C -2.27067 0.82363 0. H -2.80384 1.22025 0.83865 C -0.73067 0.82363 0. H -0.37401 0.31753 -0.87267 H -0.374 0.32092 0.87463 C -0.21734 2.27555 -0.00282 H -0.57387 2.7816 0.86994 H -0.57414 2.7783 -0.87736 C 1.32266 2.27555 -0.00305 H 1.85582 3.20325 -0.00488 C 2.0049 1.10461 -0.00094 H 1.47726 0.17375 0.00089 H 3.07489 1.11096 -0.00112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -4.8 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.8 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.2 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 175.2 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.2 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.8 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0092 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9908 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9908 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9908 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0092 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9908 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9908 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9908 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0092 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -2.945946 0.321285 -1.062179 2 1 0 -2.412782 -0.075340 -1.900824 3 1 0 -4.015946 0.321285 -1.062179 4 6 0 -2.270672 0.823626 0.000000 5 1 0 -2.803835 1.220250 0.838645 6 6 0 -0.730672 0.823626 0.000000 7 1 0 -0.374005 0.317530 -0.872672 8 1 0 -0.374005 0.320918 0.874628 9 6 0 -0.217339 2.275549 -0.002815 10 1 0 -0.573874 2.781598 0.869938 11 1 0 -0.574138 2.778304 -0.877362 12 6 0 1.322661 2.275549 -0.003049 13 1 0 1.855825 3.203252 -0.004878 14 6 0 2.004905 1.104606 -0.000944 15 1 0 1.477262 0.173752 0.000891 16 1 0 3.074886 1.110963 -0.001118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.578916 2.316906 3.646870 2.148263 3.106056 8 H 3.219643 3.466521 4.124919 2.148263 2.591172 9 C 3.519474 3.734848 4.401229 2.514809 2.917478 10 H 3.925933 4.384153 4.651245 2.733051 2.722410 11 H 3.420026 3.545613 4.232865 2.732903 3.216172 12 C 4.812683 4.804349 5.782874 3.875581 4.341668 13 H 5.699178 5.706556 6.625807 4.763467 5.133835 14 C 5.123547 4.951543 6.163640 4.284799 4.882854 15 H 4.551555 4.337166 5.597072 3.803859 4.486066 16 H 6.164402 5.927115 7.213136 5.353274 5.939403 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468788 1.070000 0.000000 11 H 2.148263 2.468904 3.024610 1.070000 1.747303 12 C 2.514809 2.732903 2.733052 1.540000 2.148263 13 H 3.514628 3.748680 3.748802 2.271265 2.616587 14 C 2.749969 2.653038 2.653300 2.511867 3.197004 15 H 2.301588 2.052066 2.052380 2.699859 3.429761 16 H 3.816390 3.644721 3.644989 3.492135 4.106483 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.429761 2.107479 3.053066 1.070000 0.000000 16 H 4.106483 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733983 -0.336523 -0.419263 2 1 0 -2.454169 -1.051493 -1.164529 3 1 0 -3.753059 -0.020157 -0.339908 4 6 0 -1.802108 0.169702 0.424486 5 1 0 -2.081923 0.884672 1.169752 6 6 0 -0.335401 -0.285629 0.310275 7 1 0 -0.257970 -1.057710 -0.426472 8 1 0 -0.003640 -0.660473 1.255963 9 6 0 0.542373 0.909756 -0.104656 10 1 0 0.465066 1.681772 0.632171 11 1 0 0.210510 1.284702 -1.050268 12 6 0 2.009046 0.454373 -0.219092 13 1 0 2.765300 1.157491 -0.499457 14 6 0 2.345179 -0.833838 0.034079 15 1 0 1.593340 -1.541513 0.314852 16 1 0 3.365916 -1.144336 -0.047080 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2869165 1.6447498 1.5262373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.3746258822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.678919759 A.U. after 12 cycles Convg = 0.4848D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17815 -11.17781 -11.16686 -11.16505 -11.16029 Alpha occ. eigenvalues -- -11.15851 -1.09862 -1.03987 -0.96294 -0.87432 Alpha occ. eigenvalues -- -0.76731 -0.74108 -0.66118 -0.64045 -0.60093 Alpha occ. eigenvalues -- -0.58879 -0.55582 -0.50725 -0.50561 -0.49158 Alpha occ. eigenvalues -- -0.46369 -0.35696 -0.35047 Alpha virt. eigenvalues -- 0.18289 0.18565 0.28667 0.29366 0.30648 Alpha virt. eigenvalues -- 0.32028 0.33190 0.35496 0.37116 0.38196 Alpha virt. eigenvalues -- 0.38473 0.40682 0.41239 0.50506 0.52286 Alpha virt. eigenvalues -- 0.57895 0.59375 0.87924 0.92151 0.93858 Alpha virt. eigenvalues -- 0.97549 0.97783 0.99782 1.02651 1.06993 Alpha virt. eigenvalues -- 1.07842 1.09306 1.10007 1.11644 1.12836 Alpha virt. eigenvalues -- 1.16669 1.20344 1.30203 1.33570 1.33790 Alpha virt. eigenvalues -- 1.38041 1.38888 1.39670 1.40463 1.42295 Alpha virt. eigenvalues -- 1.45335 1.54605 1.62397 1.63849 1.70152 Alpha virt. eigenvalues -- 1.75578 1.78012 2.00200 2.07347 2.21609 Alpha virt. eigenvalues -- 2.63152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214096 0.399812 0.393168 0.537200 -0.038281 -0.087546 2 H 0.399812 0.462039 -0.019040 -0.053140 0.001957 -0.002047 3 H 0.393168 -0.019040 0.466497 -0.051618 -0.001268 0.002789 4 C 0.537200 -0.053140 -0.051618 5.265275 0.397266 0.291880 5 H -0.038281 0.001957 -0.001268 0.397266 0.446867 -0.031968 6 C -0.087546 -0.002047 0.002789 0.291880 -0.031968 5.464443 7 H 0.001007 0.002045 0.000093 -0.044262 0.001648 0.393426 8 H 0.001226 0.000097 -0.000060 -0.044109 -0.000214 0.385139 9 C 0.001264 0.000115 -0.000079 -0.087890 -0.000178 0.240671 10 H 0.000163 0.000000 0.000000 -0.000421 0.000954 -0.044566 11 H 0.001008 0.000077 -0.000009 0.000332 0.000192 -0.043234 12 C -0.000047 -0.000005 0.000001 0.004472 -0.000028 -0.075647 13 H 0.000000 0.000000 0.000000 -0.000029 0.000000 0.002055 14 C -0.000005 -0.000002 0.000000 0.000315 -0.000003 -0.019822 15 H -0.000017 -0.000001 0.000000 0.000357 -0.000003 -0.002754 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000217 7 8 9 10 11 12 1 C 0.001007 0.001226 0.001264 0.000163 0.001008 -0.000047 2 H 0.002045 0.000097 0.000115 0.000000 0.000077 -0.000005 3 H 0.000093 -0.000060 -0.000079 0.000000 -0.000009 0.000001 4 C -0.044262 -0.044109 -0.087890 -0.000421 0.000332 0.004472 5 H 0.001648 -0.000214 -0.000178 0.000954 0.000192 -0.000028 6 C 0.393426 0.385139 0.240671 -0.044566 -0.043234 -0.075647 7 H 0.486014 -0.025250 -0.044774 0.003185 -0.002036 0.000285 8 H -0.025250 0.500992 -0.048809 -0.002086 0.003387 0.000774 9 C -0.044774 -0.048809 5.455817 0.384173 0.381748 0.272973 10 H 0.003185 -0.002086 0.384173 0.504351 -0.024748 -0.045658 11 H -0.002036 0.003387 0.381748 -0.024748 0.492416 -0.044160 12 C 0.000285 0.000774 0.272973 -0.045658 -0.044160 5.268052 13 H -0.000012 -0.000021 -0.031579 -0.000547 -0.000522 0.401708 14 C -0.001008 -0.001573 -0.078643 0.001289 0.001161 0.536117 15 H -0.000828 -0.000742 -0.003481 0.000092 0.000096 -0.051682 16 H 0.000004 0.000005 0.002640 -0.000052 -0.000049 -0.049275 13 14 15 16 1 C 0.000000 -0.000005 -0.000017 0.000000 2 H 0.000000 -0.000002 -0.000001 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000029 0.000315 0.000357 -0.000002 5 H 0.000000 -0.000003 -0.000003 0.000000 6 C 0.002055 -0.019822 -0.002754 0.000217 7 H -0.000012 -0.001008 -0.000828 0.000004 8 H -0.000021 -0.001573 -0.000742 0.000005 9 C -0.031579 -0.078643 -0.003481 0.002640 10 H -0.000547 0.001289 0.000092 -0.000052 11 H -0.000522 0.001161 0.000096 -0.000049 12 C 0.401708 0.536117 -0.051682 -0.049275 13 H 0.446188 -0.040453 0.001800 -0.001542 14 C -0.040453 5.244798 0.401915 0.394543 15 H 0.001800 0.401915 0.458461 -0.019107 16 H -0.001542 0.394543 -0.019107 0.459876 Mulliken atomic charges: 1 1 C -0.423048 2 H 0.208093 3 H 0.209525 4 C -0.215626 5 H 0.223059 6 C -0.473034 7 H 0.230462 8 H 0.231245 9 C -0.443969 10 H 0.223871 11 H 0.234341 12 C -0.217879 13 H 0.222954 14 C -0.438630 15 H 0.215895 16 H 0.212742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005429 4 C 0.007433 6 C -0.011327 9 C 0.014243 12 C 0.005075 14 C -0.009994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0643 Y= 0.3139 Z= 0.0686 Tot= 0.3277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6131 YY= -38.1375 ZZ= -40.2593 XY= -0.2240 XZ= -0.3257 YZ= 0.9367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3902 YY= 0.8658 ZZ= -1.2560 XY= -0.2240 XZ= -0.3257 YZ= 0.9367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3591 YYY= 0.2774 ZZZ= 0.8577 XYY= 3.8459 XXY= 3.2190 XXZ= -3.4274 XZZ= -3.6567 YZZ= 0.9812 YYZ= 0.0767 XYZ= -5.3842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.7440 YYYY= -155.6103 ZZZZ= -83.9165 XXXY= -11.1545 XXXZ= -3.8718 YYYX= -0.3737 YYYZ= 2.0879 ZZZX= 0.1635 ZZZY= 1.7844 XXYY= -174.0068 XXZZ= -175.1506 YYZZ= -37.9238 XXYZ= 5.5790 YYXZ= 0.5317 ZZXY= 1.8413 N-N= 2.163746258822D+02 E-N=-9.708215787997D+02 KE= 2.311415641974D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019226147 0.022164610 0.045426058 2 1 -0.002838018 -0.001916721 -0.003167135 3 1 -0.002271030 -0.001901438 -0.005125029 4 6 -0.003693857 -0.028060398 -0.049845084 5 1 0.001771678 0.002031407 0.003885177 6 6 -0.037208705 0.018445013 0.005894084 7 1 -0.000235303 -0.005005402 -0.006008317 8 1 0.002566378 -0.004732460 0.007721663 9 6 0.029066141 -0.012803895 0.000287482 10 1 -0.004501878 0.007533236 0.007447190 11 1 -0.005113310 0.006177331 -0.006982037 12 6 0.008401973 -0.048523871 0.000664514 13 1 -0.001418978 0.004037147 -0.000083490 14 6 -0.016564738 0.048276458 -0.000152303 15 1 0.010792893 -0.001326886 0.000083833 16 1 0.002020608 -0.004394131 -0.000046605 ------------------------------------------------------------------- Cartesian Forces: Max 0.049845084 RMS 0.017466287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042939748 RMS 0.011863345 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 --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.14247822D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.20682424 RMS(Int)= 0.01239726 Iteration 2 RMS(Cart)= 0.02010184 RMS(Int)= 0.00044753 Iteration 3 RMS(Cart)= 0.00028601 RMS(Int)= 0.00043389 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00043389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00178 0.00000 0.00403 0.00403 2.02604 R2 2.02201 0.00227 0.00000 0.00514 0.00514 2.02715 R3 2.56096 -0.04294 0.00000 -0.06880 -0.06880 2.49216 R4 2.02201 0.00292 0.00000 0.00660 0.00660 2.02861 R5 2.91018 -0.01219 0.00000 -0.03522 -0.03522 2.87496 R6 2.02201 0.00719 0.00000 0.01628 0.01628 2.03829 R7 2.02201 0.00939 0.00000 0.02127 0.02127 2.04328 R8 2.91018 0.00659 0.00000 0.01904 0.01904 2.92922 R9 2.02201 0.01114 0.00000 0.02523 0.02523 2.04723 R10 2.02201 0.01031 0.00000 0.02336 0.02336 2.04537 R11 2.91018 0.00323 0.00000 0.00933 0.00933 2.91951 R12 2.02201 0.00279 0.00000 0.00633 0.00633 2.02833 R13 2.56096 -0.03866 0.00000 -0.06194 -0.06194 2.49902 R14 2.02201 -0.00417 0.00000 -0.00944 -0.00944 2.01257 R15 2.02201 0.00199 0.00000 0.00452 0.00452 2.02652 A1 2.09241 -0.00657 0.00000 -0.03137 -0.03137 2.06105 A2 2.09836 0.00212 0.00000 0.01013 0.01013 2.10848 A3 2.09241 0.00445 0.00000 0.02124 0.02124 2.11365 A4 2.09836 -0.00388 0.00000 -0.00984 -0.00986 2.08849 A5 2.09241 0.01529 0.00000 0.05561 0.05559 2.14801 A6 2.09241 -0.01140 0.00000 -0.04577 -0.04578 2.04663 A7 1.91063 -0.00354 0.00000 -0.01997 -0.02009 1.89054 A8 1.91063 -0.00150 0.00000 -0.00669 -0.00678 1.90386 A9 1.91063 0.00475 0.00000 0.01809 0.01810 1.92873 A10 1.91063 0.00054 0.00000 -0.00096 -0.00110 1.90954 A11 1.91063 0.00086 0.00000 0.01004 0.01014 1.92077 A12 1.91063 -0.00111 0.00000 -0.00050 -0.00048 1.91016 A13 1.91063 -0.00972 0.00000 -0.02679 -0.02775 1.88288 A14 1.91063 -0.01116 0.00000 -0.03595 -0.03690 1.87373 A15 1.91063 0.04090 0.00000 0.16169 0.16098 2.07162 A16 1.91063 0.00379 0.00000 -0.02856 -0.03097 1.87966 A17 1.91063 -0.01242 0.00000 -0.03787 -0.03933 1.87130 A18 1.91063 -0.01139 0.00000 -0.03251 -0.03339 1.87724 A19 2.09241 -0.02369 0.00000 -0.08990 -0.08990 2.00251 A20 2.09836 0.04083 0.00000 0.14849 0.14849 2.24685 A21 2.09241 -0.01714 0.00000 -0.05859 -0.05859 2.03383 A22 2.09836 0.01057 0.00000 0.05049 0.05049 2.14885 A23 2.09241 -0.00083 0.00000 -0.00397 -0.00397 2.08845 A24 2.09241 -0.00974 0.00000 -0.04652 -0.04652 2.04589 D1 3.14159 0.00006 0.00000 -0.00050 -0.00056 3.14103 D2 0.00000 0.00060 0.00000 0.01089 0.01095 0.01095 D3 0.00000 0.00014 0.00000 0.00081 0.00074 0.00074 D4 3.14159 0.00069 0.00000 0.01219 0.01226 -3.12934 D5 -0.08378 -0.00178 0.00000 -0.01794 -0.01777 -0.10155 D6 -2.17817 0.00065 0.00000 -0.00044 -0.00047 -2.17864 D7 2.01062 0.00002 0.00000 -0.00680 -0.00681 2.00381 D8 3.05782 -0.00124 0.00000 -0.00660 -0.00652 3.05130 D9 0.96342 0.00119 0.00000 0.01091 0.01079 0.97421 D10 -1.13097 0.00056 0.00000 0.00454 0.00445 -1.12652 D11 1.04736 -0.00362 0.00000 -0.03434 -0.03429 1.01307 D12 -1.04704 0.00453 0.00000 0.03906 0.03873 -1.00830 D13 -3.14143 0.00026 0.00000 0.00188 0.00209 -3.13935 D14 -3.14143 -0.00452 0.00000 -0.04158 -0.04147 3.10029 D15 1.04736 0.00363 0.00000 0.03182 0.03156 1.07892 D16 -1.04704 -0.00064 0.00000 -0.00536 -0.00509 -1.05212 D17 -1.04704 -0.00401 0.00000 -0.03692 -0.03685 -1.08389 D18 -3.14143 0.00414 0.00000 0.03649 0.03617 -3.10526 D19 1.04736 -0.00013 0.00000 -0.00069 -0.00048 1.04688 D20 -3.14159 -0.00044 0.00000 -0.00420 -0.00398 3.13761 D21 0.00000 -0.00038 0.00000 -0.00291 -0.00270 -0.00270 D22 -1.04720 0.00510 0.00000 0.03881 0.03820 -1.00900 D23 2.09439 0.00516 0.00000 0.04010 0.03948 2.13387 D24 1.04720 -0.00485 0.00000 -0.03927 -0.03886 1.00833 D25 -2.09440 -0.00479 0.00000 -0.03799 -0.03759 -2.13198 D26 0.00000 -0.00010 0.00000 -0.00178 -0.00179 -0.00179 D27 3.14159 -0.00008 0.00000 -0.00139 -0.00140 3.14019 D28 3.14159 -0.00004 0.00000 -0.00050 -0.00049 3.14110 D29 0.00000 -0.00002 0.00000 -0.00011 -0.00010 -0.00010 Item Value Threshold Converged? Maximum Force 0.042940 0.000450 NO RMS Force 0.011863 0.000300 NO Maximum Displacement 0.955203 0.001800 NO RMS Displacement 0.215685 0.001200 NO Predicted change in Energy=-1.723493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086480 0.412146 -1.057623 2 1 0 -2.630666 -0.055510 -1.907916 3 1 0 -4.153170 0.525721 -1.055040 4 6 0 -2.353803 0.835799 -0.046231 5 1 0 -2.829375 1.301981 0.795728 6 6 0 -0.837945 0.711733 -0.009873 7 1 0 -0.523245 0.146470 -0.872924 8 1 0 -0.547753 0.186017 0.889307 9 6 0 -0.177807 2.114149 -0.023460 10 1 0 -0.549244 2.664937 0.832293 11 1 0 -0.519113 2.623055 -0.915668 12 6 0 1.363960 2.208601 0.006016 13 1 0 1.753017 3.208841 -0.009215 14 6 0 2.252332 1.229815 0.045672 15 1 0 1.982734 0.199668 0.064354 16 1 0 3.298883 1.463328 0.060660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072132 0.000000 3 H 1.072722 1.839360 0.000000 4 C 1.318792 2.082536 2.086041 0.000000 5 H 2.071913 3.031825 2.404237 1.073494 0.000000 6 C 2.498689 2.721227 3.481048 1.521362 2.227820 7 H 2.583577 2.356529 3.654224 2.123567 3.072107 8 H 3.207305 3.495900 4.110342 2.135243 2.541640 9 C 3.525150 3.778242 4.403495 2.523817 2.891626 10 H 3.883866 4.386558 4.596363 2.715508 2.656687 11 H 3.391112 3.552171 4.198167 2.704864 3.164083 12 C 4.915791 4.974573 5.864866 3.963468 4.362301 13 H 5.686949 5.785994 6.570839 4.743276 5.028157 14 C 5.512600 5.414077 6.537413 4.623870 5.137270 15 H 5.196240 5.023785 6.245692 4.384340 4.990631 16 H 6.567222 6.429752 7.593219 5.688416 6.174294 6 7 8 9 10 6 C 0.000000 7 H 1.078617 0.000000 8 H 1.081256 1.762845 0.000000 9 C 1.550076 2.170870 2.165109 0.000000 10 H 2.146531 3.041565 2.479576 1.083349 0.000000 11 H 2.138987 2.476957 3.032805 1.082363 1.748722 12 C 2.662565 2.930267 2.919880 1.544939 2.133384 13 H 3.598420 3.912221 3.903633 2.219603 2.510851 14 C 3.133896 3.117897 3.105110 2.586968 3.244561 15 H 2.867742 2.676051 2.661597 2.888059 3.616379 16 H 4.205141 4.149018 4.137002 3.538081 4.104554 11 12 13 14 15 11 H 0.000000 12 C 2.137110 0.000000 13 H 2.515428 1.073348 0.000000 14 C 3.247491 1.322422 2.041782 0.000000 15 H 3.618353 2.102878 3.018825 1.065005 0.000000 16 H 4.107952 2.074209 2.332680 1.072391 1.824582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834274 -0.268550 -0.422153 2 1 0 -2.630639 -1.001292 -1.177857 3 1 0 -3.830987 0.121941 -0.352776 4 6 0 -1.884078 0.139898 0.396083 5 1 0 -2.108235 0.874814 1.145778 6 6 0 -0.452977 -0.371773 0.327657 7 1 0 -0.410048 -1.161703 -0.405544 8 1 0 -0.171091 -0.763815 1.295105 9 6 0 0.514740 0.772958 -0.067121 10 1 0 0.412816 1.562817 0.667304 11 1 0 0.180749 1.164102 -1.019468 12 6 0 2.022052 0.459102 -0.194960 13 1 0 2.632939 1.296124 -0.474757 14 6 0 2.646445 -0.691535 -0.007958 15 1 0 2.143602 -1.587746 0.271664 16 1 0 3.709446 -0.745841 -0.138736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7813473 1.4768253 1.4020458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3589414765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.688344402 A.U. after 13 cycles Convg = 0.1545D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045724 0.003601231 0.006715906 2 1 -0.002242764 -0.001046348 -0.002447193 3 1 -0.000415621 -0.001381494 -0.002418683 4 6 0.004231935 -0.002646754 -0.006383802 5 1 0.001124043 0.001173925 0.002458323 6 6 -0.001339015 0.005514711 0.002211234 7 1 0.003899122 -0.002751466 -0.001041938 8 1 0.002823027 -0.002621754 0.001264295 9 6 0.012299584 -0.000365063 -0.000056935 10 1 -0.001332711 0.003545975 0.000497777 11 1 -0.001089200 0.003538312 -0.000667330 12 6 -0.006350913 -0.012619385 0.000287779 13 1 -0.004220255 0.004530766 -0.000218726 14 6 -0.009453246 0.010248069 -0.000369384 15 1 -0.001353695 -0.006208162 0.000079061 16 1 0.001373985 -0.002512563 0.000089618 ------------------------------------------------------------------- Cartesian Forces: Max 0.012619385 RMS 0.004318998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020366702 RMS 0.004539755 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= -9.42D-03 DEPred=-1.72D-02 R= 5.47D-01 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7181D-01 Trust test= 5.47D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01232 0.01242 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03383 Eigenvalues --- 0.04244 0.05300 0.05392 0.08899 0.10115 Eigenvalues --- 0.12502 0.13362 0.15186 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.21153 0.22002 Eigenvalues --- 0.22032 0.26080 0.28311 0.28519 0.35883 Eigenvalues --- 0.36503 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40115 Eigenvalues --- 0.52253 0.54653 RFO step: Lambda=-3.21022001D-03 EMin= 2.36816754D-03 Quartic linear search produced a step of -0.21415. Iteration 1 RMS(Cart)= 0.06858049 RMS(Int)= 0.00100695 Iteration 2 RMS(Cart)= 0.00169003 RMS(Int)= 0.00009681 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00009681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00144 -0.00086 0.00427 0.00341 2.02944 R2 2.02715 0.00026 -0.00110 0.00214 0.00104 2.02819 R3 2.49216 -0.00146 0.01473 -0.02449 -0.00976 2.48240 R4 2.02861 0.00194 -0.00141 0.00611 0.00469 2.03330 R5 2.87496 -0.00470 0.00754 -0.02322 -0.01568 2.85928 R6 2.03829 0.00341 -0.00349 0.01219 0.00871 2.04700 R7 2.04328 0.00308 -0.00455 0.01305 0.00850 2.05177 R8 2.92922 -0.00417 -0.00408 -0.00571 -0.00978 2.91943 R9 2.04723 0.00265 -0.00540 0.01338 0.00798 2.05521 R10 2.04537 0.00256 -0.00500 0.01260 0.00760 2.05297 R11 2.91951 -0.02037 -0.00200 -0.05268 -0.05468 2.86483 R12 2.02833 0.00270 -0.00135 0.00760 0.00625 2.03458 R13 2.49902 -0.00747 0.01326 -0.03097 -0.01770 2.48131 R14 2.01257 0.00635 0.00202 0.01034 0.01237 2.02493 R15 2.02652 0.00080 -0.00097 0.00307 0.00210 2.02862 A1 2.06105 -0.00403 0.00672 -0.02715 -0.02044 2.04061 A2 2.10848 0.00239 -0.00217 0.01399 0.01182 2.12030 A3 2.11365 0.00164 -0.00455 0.01316 0.00861 2.12226 A4 2.08849 -0.00019 0.00211 -0.00101 0.00109 2.08958 A5 2.14801 0.00489 -0.01190 0.03265 0.02073 2.16874 A6 2.04663 -0.00469 0.00980 -0.03156 -0.02177 2.02486 A7 1.89054 0.00253 0.00430 0.01622 0.02054 1.91108 A8 1.90386 0.00135 0.00145 0.00718 0.00864 1.91250 A9 1.92873 -0.00231 -0.00388 0.00063 -0.00324 1.92550 A10 1.90954 -0.00171 0.00023 -0.01804 -0.01790 1.89164 A11 1.92077 -0.00023 -0.00217 -0.00168 -0.00392 1.91685 A12 1.91016 0.00039 0.00010 -0.00431 -0.00423 1.90593 A13 1.88288 0.00617 0.00594 0.01370 0.01954 1.90242 A14 1.87373 0.00633 0.00790 0.01402 0.02192 1.89565 A15 2.07162 -0.01833 -0.03447 -0.02491 -0.05919 2.01242 A16 1.87966 -0.00378 0.00663 -0.00328 0.00344 1.88310 A17 1.87130 0.00517 0.00842 -0.00047 0.00833 1.87963 A18 1.87724 0.00509 0.00715 0.00206 0.00957 1.88681 A19 2.00251 -0.00090 0.01925 -0.03496 -0.01571 1.98680 A20 2.24685 -0.00952 -0.03180 0.00773 -0.02407 2.22278 A21 2.03383 0.01042 0.01255 0.02723 0.03978 2.07360 A22 2.14885 -0.00151 -0.01081 0.00526 -0.00555 2.14329 A23 2.08845 0.00354 0.00085 0.01606 0.01691 2.10536 A24 2.04589 -0.00203 0.00996 -0.02132 -0.01136 2.03453 D1 3.14103 0.00004 0.00012 0.00406 0.00423 -3.13792 D2 0.01095 0.00008 -0.00235 -0.00363 -0.00602 0.00493 D3 0.00074 -0.00020 -0.00016 -0.00240 -0.00251 -0.00177 D4 -3.12934 -0.00016 -0.00262 -0.01010 -0.01277 3.14108 D5 -0.10155 0.00004 0.00381 0.00079 0.00455 -0.09700 D6 -2.17864 -0.00014 0.00010 0.00899 0.00905 -2.16959 D7 2.00381 -0.00004 0.00146 0.00935 0.01080 2.01461 D8 3.05130 0.00006 0.00140 -0.00690 -0.00549 3.04581 D9 0.97421 -0.00012 -0.00231 0.00129 -0.00099 0.97322 D10 -1.12652 -0.00003 -0.00095 0.00165 0.00076 -1.12576 D11 1.01307 0.00056 0.00734 -0.00714 0.00037 1.01343 D12 -1.00830 -0.00137 -0.00829 -0.01736 -0.02577 -1.03407 D13 -3.13935 -0.00049 -0.00045 -0.01419 -0.01466 3.12918 D14 3.10029 0.00209 0.00888 0.01231 0.02131 3.12160 D15 1.07892 0.00016 -0.00676 0.00210 -0.00482 1.07409 D16 -1.05212 0.00104 0.00109 0.00526 0.00629 -1.04584 D17 -1.08389 0.00009 0.00789 -0.01367 -0.00560 -1.08949 D18 -3.10526 -0.00184 -0.00775 -0.02389 -0.03174 -3.13700 D19 1.04688 -0.00097 0.00010 -0.02072 -0.02062 1.02626 D20 3.13761 0.00004 0.00085 0.00325 0.00403 -3.14154 D21 -0.00270 0.00004 0.00058 0.00233 0.00285 0.00015 D22 -1.00900 -0.00039 -0.00818 0.00348 -0.00450 -1.01349 D23 2.13387 -0.00039 -0.00845 0.00256 -0.00568 2.12819 D24 1.00833 0.00033 0.00832 0.00045 0.00861 1.01695 D25 -2.13198 0.00033 0.00805 -0.00047 0.00743 -2.12455 D26 -0.00179 0.00003 0.00038 0.00159 0.00198 0.00019 D27 3.14019 0.00000 0.00030 0.00075 0.00106 3.14125 D28 3.14110 0.00004 0.00011 0.00069 0.00078 -3.14130 D29 -0.00010 0.00001 0.00002 -0.00015 -0.00014 -0.00024 Item Value Threshold Converged? Maximum Force 0.020367 0.000450 NO RMS Force 0.004540 0.000300 NO Maximum Displacement 0.284361 0.001800 NO RMS Displacement 0.069319 0.001200 NO Predicted change in Energy=-2.017786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053411 0.391539 -1.043161 2 1 0 -2.620823 -0.065238 -1.913539 3 1 0 -4.123437 0.470763 -1.017025 4 6 0 -2.306645 0.827309 -0.054188 5 1 0 -2.770234 1.277418 0.806169 6 6 0 -0.796017 0.745735 -0.027529 7 1 0 -0.448546 0.192268 -0.891422 8 1 0 -0.475758 0.220496 0.867131 9 6 0 -0.181968 2.163352 -0.031712 10 1 0 -0.555167 2.713429 0.829072 11 1 0 -0.512019 2.681542 -0.927688 12 6 0 1.332610 2.213561 0.010663 13 1 0 1.735103 3.212144 0.006914 14 6 0 2.162688 1.196921 0.049695 15 1 0 1.832256 0.177609 0.055541 16 1 0 3.223694 1.357906 0.077160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073935 0.000000 3 H 1.073273 1.829995 0.000000 4 C 1.313629 2.086273 2.086843 0.000000 5 H 2.070022 3.036752 2.409541 1.075978 0.000000 6 C 2.500558 2.746749 3.482304 1.513064 2.208002 7 H 2.616879 2.414502 3.687569 2.134660 3.074021 8 H 3.212906 3.523503 4.113179 2.137568 2.526939 9 C 3.522433 3.802092 4.401236 2.509934 2.861126 10 H 3.890714 4.416995 4.601107 2.721264 2.639920 11 H 3.422882 3.600522 4.235312 2.724311 3.174486 12 C 4.864924 4.952283 5.819101 3.894878 4.282817 13 H 5.655823 5.779573 6.548749 4.693282 4.967900 14 C 5.389866 5.322528 6.417208 4.485793 4.991238 15 H 5.012250 4.875055 6.058599 4.191021 4.791236 16 H 6.449110 6.336134 7.480949 5.557286 6.038634 6 7 8 9 10 6 C 0.000000 7 H 1.083224 0.000000 8 H 1.085752 1.758990 0.000000 9 C 1.544898 2.166873 2.160769 0.000000 10 H 2.159535 3.054132 2.494488 1.087571 0.000000 11 H 2.153669 2.490348 3.046218 1.086384 1.757579 12 C 2.585928 2.841109 2.824189 1.516002 2.117395 13 H 3.534250 3.833403 3.818094 2.185547 2.483947 14 C 2.993905 2.951876 2.929677 2.537327 3.208420 15 H 2.690258 2.469618 2.446927 2.829821 3.567705 16 H 4.067405 3.972682 3.950152 3.501304 4.084434 11 12 13 14 15 11 H 0.000000 12 C 2.121830 0.000000 13 H 2.490899 1.076653 0.000000 14 C 3.211454 1.313054 2.060530 0.000000 15 H 3.568199 2.096845 3.036479 1.071548 0.000000 16 H 4.088677 2.076720 2.378873 1.073501 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809177 -0.267634 -0.399535 2 1 0 -2.636582 -0.981054 -1.183485 3 1 0 -3.810448 0.103663 -0.292245 4 6 0 -1.840000 0.126989 0.394562 5 1 0 -2.045414 0.840673 1.173142 6 6 0 -0.409552 -0.356616 0.298084 7 1 0 -0.341388 -1.136829 -0.450245 8 1 0 -0.100123 -0.770187 1.253109 9 6 0 0.527982 0.812589 -0.077013 10 1 0 0.433883 1.596027 0.671440 11 1 0 0.207240 1.221930 -1.030844 12 6 0 1.997085 0.455200 -0.187788 13 1 0 2.628599 1.286838 -0.449995 14 6 0 2.546703 -0.722713 -0.001907 15 1 0 1.979390 -1.593147 0.260229 16 1 0 3.606596 -0.854806 -0.109525 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5635845 1.5388121 1.4501032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.3238547842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690762404 A.U. after 11 cycles Convg = 0.7044D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910457 -0.000277735 -0.001069065 2 1 -0.000914651 -0.000420123 -0.000736613 3 1 -0.000079481 -0.000093150 -0.001168588 4 6 0.003361059 -0.001809862 0.002046777 5 1 0.000445795 0.000608753 0.000610979 6 6 -0.002490312 0.003152515 0.000396370 7 1 0.000880523 -0.000261055 0.000206127 8 1 0.000296991 -0.000156870 -0.000332771 9 6 0.004778389 -0.002555794 0.000208016 10 1 -0.001777908 0.000992640 -0.001782580 11 1 -0.001730015 0.000963758 0.001589784 12 6 -0.003806545 0.003571784 -0.000020924 13 1 0.000318901 0.000257393 -0.000046693 14 6 0.002139954 -0.001507956 0.000040993 15 1 0.000295350 -0.001023452 0.000024542 16 1 0.000192409 -0.001440845 0.000033645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778389 RMS 0.001617746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004739660 RMS 0.001132326 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-03 DEPred=-2.02D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9774D-01 Trust test= 1.20D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01259 0.01266 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03707 Eigenvalues --- 0.04208 0.05273 0.05399 0.08805 0.09720 Eigenvalues --- 0.12479 0.13033 0.15123 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.16440 0.20983 0.22003 Eigenvalues --- 0.22454 0.25676 0.28304 0.28544 0.32267 Eigenvalues --- 0.37030 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.37524 Eigenvalues --- 0.54065 0.57895 RFO step: Lambda=-4.49770903D-04 EMin= 2.36686116D-03 Quartic linear search produced a step of 0.06914. Iteration 1 RMS(Cart)= 0.01709665 RMS(Int)= 0.00016102 Iteration 2 RMS(Cart)= 0.00026273 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02944 0.00041 0.00024 0.00110 0.00133 2.03077 R2 2.02819 0.00004 0.00007 0.00017 0.00024 2.02843 R3 2.48240 0.00415 -0.00067 0.00723 0.00655 2.48895 R4 2.03330 0.00055 0.00032 0.00150 0.00182 2.03513 R5 2.85928 -0.00100 -0.00108 -0.00366 -0.00475 2.85453 R6 2.04700 0.00025 0.00060 0.00068 0.00128 2.04828 R7 2.05177 -0.00011 0.00059 -0.00025 0.00034 2.05211 R8 2.91943 -0.00052 -0.00068 -0.00130 -0.00198 2.91746 R9 2.05521 -0.00030 0.00055 -0.00070 -0.00015 2.05506 R10 2.05297 -0.00033 0.00053 -0.00079 -0.00027 2.05270 R11 2.86483 -0.00086 -0.00378 -0.00125 -0.00503 2.85980 R12 2.03458 0.00036 0.00043 0.00091 0.00134 2.03592 R13 2.48131 0.00474 -0.00122 0.00870 0.00747 2.48878 R14 2.02493 0.00088 0.00085 0.00195 0.00280 2.02774 R15 2.02862 -0.00003 0.00015 -0.00007 0.00008 2.02870 A1 2.04061 -0.00153 -0.00141 -0.00956 -0.01099 2.02961 A2 2.12030 0.00085 0.00082 0.00520 0.00600 2.12630 A3 2.12226 0.00069 0.00060 0.00442 0.00499 2.12726 A4 2.08958 -0.00013 0.00008 0.00048 0.00039 2.08997 A5 2.16874 0.00175 0.00143 0.00834 0.00960 2.17834 A6 2.02486 -0.00163 -0.00151 -0.00886 -0.01053 2.01433 A7 1.91108 0.00002 0.00142 0.00468 0.00609 1.91717 A8 1.91250 -0.00058 0.00060 -0.00266 -0.00204 1.91045 A9 1.92550 0.00191 -0.00022 0.01157 0.01133 1.93683 A10 1.89164 -0.00004 -0.00124 -0.00663 -0.00790 1.88374 A11 1.91685 -0.00083 -0.00027 -0.00361 -0.00395 1.91290 A12 1.90593 -0.00051 -0.00029 -0.00373 -0.00403 1.90189 A13 1.90242 0.00045 0.00135 -0.00033 0.00099 1.90341 A14 1.89565 0.00043 0.00152 -0.00125 0.00025 1.89589 A15 2.01242 -0.00227 -0.00409 -0.00158 -0.00566 2.00676 A16 1.88310 -0.00167 0.00024 -0.02557 -0.02541 1.85769 A17 1.87963 0.00152 0.00058 0.01370 0.01428 1.89391 A18 1.88681 0.00151 0.00066 0.01304 0.01371 1.90052 A19 1.98680 0.00124 -0.00109 0.00567 0.00458 1.99138 A20 2.22278 -0.00208 -0.00166 -0.00698 -0.00864 2.21414 A21 2.07360 0.00084 0.00275 0.00131 0.00406 2.07766 A22 2.14329 -0.00018 -0.00038 -0.00030 -0.00069 2.14261 A23 2.10536 0.00156 0.00117 0.00946 0.01063 2.11599 A24 2.03453 -0.00139 -0.00079 -0.00916 -0.00994 2.02459 D1 -3.13792 -0.00013 0.00029 -0.01474 -0.01450 3.13076 D2 0.00493 0.00031 -0.00042 0.02168 0.02132 0.02625 D3 -0.00177 0.00015 -0.00017 -0.00333 -0.00355 -0.00533 D4 3.14108 0.00059 -0.00088 0.03309 0.03226 -3.10984 D5 -0.09700 -0.00042 0.00031 -0.02995 -0.02963 -0.12664 D6 -2.16959 -0.00003 0.00063 -0.02309 -0.02243 -2.19202 D7 2.01461 -0.00022 0.00075 -0.02406 -0.02325 1.99136 D8 3.04581 0.00000 -0.00038 0.00524 0.00479 3.05060 D9 0.97322 0.00039 -0.00007 0.01210 0.01200 0.98521 D10 -1.12576 0.00019 0.00005 0.01113 0.01117 -1.11459 D11 1.01343 -0.00099 0.00003 -0.02843 -0.02838 0.98505 D12 -1.03407 0.00051 -0.00178 0.00302 0.00122 -1.03285 D13 3.12918 -0.00022 -0.00101 -0.01191 -0.01292 3.11626 D14 3.12160 -0.00028 0.00147 -0.01752 -0.01605 3.10556 D15 1.07409 0.00122 -0.00033 0.01393 0.01355 1.08765 D16 -1.04584 0.00049 0.00043 -0.00101 -0.00059 -1.04642 D17 -1.08949 -0.00113 -0.00039 -0.02998 -0.03033 -1.11983 D18 -3.13700 0.00037 -0.00219 0.00147 -0.00074 -3.13773 D19 1.02626 -0.00037 -0.00143 -0.01347 -0.01488 1.01138 D20 -3.14154 -0.00004 0.00028 -0.00506 -0.00478 3.13687 D21 0.00015 -0.00001 0.00020 -0.00247 -0.00228 -0.00213 D22 -1.01349 0.00018 -0.00031 0.00381 0.00350 -1.00999 D23 2.12819 0.00021 -0.00039 0.00640 0.00600 2.13420 D24 1.01695 -0.00020 0.00060 -0.01226 -0.01166 1.00529 D25 -2.12455 -0.00017 0.00051 -0.00967 -0.00915 -2.13371 D26 0.00019 -0.00002 0.00014 -0.00152 -0.00138 -0.00119 D27 3.14125 -0.00001 0.00007 -0.00118 -0.00110 3.14015 D28 -3.14130 0.00001 0.00005 0.00117 0.00123 -3.14007 D29 -0.00024 0.00002 -0.00001 0.00152 0.00151 0.00127 Item Value Threshold Converged? Maximum Force 0.004740 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.047602 0.001800 NO RMS Displacement 0.017206 0.001200 NO Predicted change in Energy=-2.385005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055248 0.387649 -1.039625 2 1 0 -2.637156 -0.058953 -1.923138 3 1 0 -4.124594 0.476832 -1.012499 4 6 0 -2.296767 0.807604 -0.048117 5 1 0 -2.750789 1.259397 0.817649 6 6 0 -0.787355 0.750844 -0.033285 7 1 0 -0.431305 0.200755 -0.896696 8 1 0 -0.453737 0.227175 0.857623 9 6 0 -0.180943 2.170607 -0.037580 10 1 0 -0.572193 2.726407 0.811331 11 1 0 -0.521204 2.690515 -0.928557 12 6 0 1.330805 2.219971 0.011270 13 1 0 1.738859 3.217033 0.003017 14 6 0 2.153707 1.192766 0.058095 15 1 0 1.812610 0.175435 0.067462 16 1 0 3.217636 1.332716 0.089129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074639 0.000000 3 H 1.073401 1.824500 0.000000 4 C 1.317097 2.093439 2.092939 0.000000 5 H 2.074152 3.043497 2.418510 1.076942 0.000000 6 C 2.507583 2.765697 3.488711 1.510552 2.199497 7 H 2.634471 2.446795 3.705403 2.137358 3.072410 8 H 3.223843 3.547086 4.127333 2.134016 2.518636 9 C 3.527700 3.815658 4.401332 2.516863 2.857592 10 H 3.880901 4.415838 4.583285 2.719304 2.626488 11 H 3.425917 3.609158 4.229877 2.733706 3.173072 12 C 4.868188 4.967912 5.817905 3.893275 4.269937 13 H 5.663566 5.795831 6.551340 4.700451 4.965169 14 C 5.383904 5.333334 6.409040 4.468372 4.963411 15 H 4.996671 4.880352 6.042147 4.159324 4.749986 16 H 6.443315 6.345435 7.473584 5.541049 6.013170 6 7 8 9 10 6 C 0.000000 7 H 1.083904 0.000000 8 H 1.085932 1.754661 0.000000 9 C 1.543852 2.163580 2.157020 0.000000 10 H 2.159287 3.052232 2.502466 1.087493 0.000000 11 H 2.152829 2.491586 3.043524 1.086243 1.741005 12 C 2.578163 2.829606 2.805734 1.513342 2.125553 13 H 3.530603 3.823222 3.804876 2.186845 2.497007 14 C 2.975482 2.928822 2.893161 2.532966 3.217134 15 H 2.664782 2.442416 2.400700 2.822410 3.570446 16 H 4.048890 3.945625 3.910471 3.502635 4.102042 11 12 13 14 15 11 H 0.000000 12 C 2.129466 0.000000 13 H 2.500587 1.077362 0.000000 14 C 3.220541 1.317008 2.067072 0.000000 15 H 3.572726 2.101290 3.043174 1.073032 0.000000 16 H 4.105878 2.086483 2.396840 1.073542 1.820403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812755 -0.257418 -0.398163 2 1 0 -2.655411 -0.948455 -1.205976 3 1 0 -3.809897 0.123808 -0.286076 4 6 0 -1.834643 0.105862 0.405621 5 1 0 -2.027724 0.808523 1.198585 6 6 0 -0.402032 -0.357581 0.284739 7 1 0 -0.326823 -1.126052 -0.475947 8 1 0 -0.080333 -0.788449 1.228196 9 6 0 0.530985 0.819056 -0.073707 10 1 0 0.421349 1.600012 0.675110 11 1 0 0.201982 1.248169 -1.015801 12 6 0 1.997310 0.461307 -0.183770 13 1 0 2.634715 1.291580 -0.438858 14 6 0 2.536190 -0.727014 -0.004853 15 1 0 1.957984 -1.594557 0.249006 16 1 0 3.593834 -0.879848 -0.107441 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5136198 1.5425742 1.4527007 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.3363554375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690944694 A.U. after 10 cycles Convg = 0.8978D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870171 0.000640388 0.000848039 2 1 0.000070610 -0.000106132 0.000117367 3 1 0.000010390 -0.000405852 0.000331023 4 6 -0.000175478 0.001495695 -0.001589570 5 1 -0.000267555 -0.000581096 0.000184428 6 6 -0.000583001 -0.000958481 0.000152476 7 1 0.000029272 0.000017633 0.000053782 8 1 0.000067711 -0.000015406 -0.000049456 9 6 -0.000167949 -0.000920289 0.000079882 10 1 0.000040380 0.000117095 0.000139598 11 1 0.000105634 0.000083050 -0.000203536 12 6 0.000216207 0.000401377 -0.000116001 13 1 0.000342332 -0.000541056 0.000072629 14 6 -0.000585075 0.000428937 -0.000010809 15 1 0.000168175 0.000283730 -0.000009615 16 1 -0.000141825 0.000060409 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589570 RMS 0.000478569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001564645 RMS 0.000328862 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-04 DEPred=-2.39D-04 R= 7.64D-01 SS= 1.41D+00 RLast= 9.49D-02 DXNew= 8.4853D-01 2.8465D-01 Trust test= 7.64D-01 RLast= 9.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01266 0.01442 Eigenvalues --- 0.02670 0.02681 0.02681 0.02785 0.03679 Eigenvalues --- 0.04134 0.05108 0.05339 0.08868 0.09732 Eigenvalues --- 0.12530 0.13035 0.14803 0.15999 0.16000 Eigenvalues --- 0.16010 0.16085 0.16694 0.21090 0.22276 Eigenvalues --- 0.22482 0.26058 0.28013 0.28538 0.32214 Eigenvalues --- 0.36890 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37786 Eigenvalues --- 0.54372 0.59251 RFO step: Lambda=-4.93740804D-05 EMin= 2.35673841D-03 Quartic linear search produced a step of -0.18444. Iteration 1 RMS(Cart)= 0.00773049 RMS(Int)= 0.00007957 Iteration 2 RMS(Cart)= 0.00010057 RMS(Int)= 0.00002479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 -0.00002 -0.00025 0.00034 0.00009 2.03086 R2 2.02843 -0.00004 -0.00004 -0.00001 -0.00005 2.02838 R3 2.48895 -0.00156 -0.00121 -0.00057 -0.00178 2.48717 R4 2.03513 0.00002 -0.00034 0.00057 0.00024 2.03536 R5 2.85453 -0.00047 0.00088 -0.00276 -0.00188 2.85265 R6 2.04828 -0.00004 -0.00024 0.00031 0.00007 2.04835 R7 2.05211 -0.00001 -0.00006 0.00010 0.00004 2.05215 R8 2.91746 -0.00009 0.00036 -0.00086 -0.00049 2.91697 R9 2.05506 0.00015 0.00003 0.00033 0.00036 2.05542 R10 2.05270 0.00017 0.00005 0.00034 0.00039 2.05309 R11 2.85980 0.00002 0.00093 -0.00160 -0.00067 2.85913 R12 2.03592 -0.00037 -0.00025 -0.00042 -0.00066 2.03526 R13 2.48878 -0.00095 -0.00138 0.00059 -0.00078 2.48800 R14 2.02774 -0.00032 -0.00052 0.00013 -0.00039 2.02735 R15 2.02870 -0.00013 -0.00001 -0.00026 -0.00028 2.02842 A1 2.02961 0.00015 0.00203 -0.00242 -0.00043 2.02919 A2 2.12630 -0.00004 -0.00111 0.00155 0.00041 2.12671 A3 2.12726 -0.00010 -0.00092 0.00094 -0.00001 2.12724 A4 2.08997 -0.00013 -0.00007 -0.00034 -0.00053 2.08945 A5 2.17834 -0.00025 -0.00177 0.00209 0.00020 2.17854 A6 2.01433 0.00039 0.00194 -0.00097 0.00086 2.01519 A7 1.91717 0.00022 -0.00112 0.00255 0.00143 1.91860 A8 1.91045 0.00022 0.00038 0.00056 0.00093 1.91138 A9 1.93683 -0.00063 -0.00209 0.00072 -0.00137 1.93546 A10 1.88374 -0.00011 0.00146 -0.00238 -0.00092 1.88283 A11 1.91290 0.00013 0.00073 -0.00107 -0.00033 1.91257 A12 1.90189 0.00018 0.00074 -0.00049 0.00026 1.90215 A13 1.90341 -0.00014 -0.00018 0.00039 0.00021 1.90362 A14 1.89589 -0.00013 -0.00005 0.00002 -0.00003 1.89587 A15 2.00676 0.00073 0.00104 0.00090 0.00194 2.00870 A16 1.85769 0.00012 0.00469 -0.00696 -0.00227 1.85542 A17 1.89391 -0.00029 -0.00263 0.00284 0.00020 1.89412 A18 1.90052 -0.00033 -0.00253 0.00213 -0.00040 1.90012 A19 1.99138 0.00057 -0.00085 0.00410 0.00326 1.99464 A20 2.21414 -0.00008 0.00159 -0.00286 -0.00127 2.21287 A21 2.07766 -0.00049 -0.00075 -0.00124 -0.00199 2.07567 A22 2.14261 0.00015 0.00013 0.00052 0.00064 2.14325 A23 2.11599 -0.00015 -0.00196 0.00232 0.00036 2.11635 A24 2.02459 0.00001 0.00183 -0.00284 -0.00100 2.02359 D1 3.13076 0.00040 0.00267 0.01789 0.02057 -3.13186 D2 0.02625 -0.00016 -0.00393 -0.00855 -0.01248 0.01376 D3 -0.00533 -0.00015 0.00066 0.00382 0.00448 -0.00085 D4 -3.10984 -0.00072 -0.00595 -0.02262 -0.02857 -3.13842 D5 -0.12664 0.00032 0.00547 0.00283 0.00830 -0.11834 D6 -2.19202 0.00019 0.00414 0.00387 0.00800 -2.18402 D7 1.99136 0.00022 0.00429 0.00366 0.00794 1.99930 D8 3.05060 -0.00021 -0.00088 -0.02259 -0.02347 3.02713 D9 0.98521 -0.00034 -0.00221 -0.02155 -0.02376 0.96145 D10 -1.11459 -0.00031 -0.00206 -0.02176 -0.02383 -1.13842 D11 0.98505 0.00000 0.00523 -0.01183 -0.00660 0.97846 D12 -1.03285 0.00000 -0.00022 -0.00378 -0.00400 -1.03686 D13 3.11626 0.00002 0.00238 -0.00719 -0.00481 3.11145 D14 3.10556 -0.00005 0.00296 -0.00888 -0.00592 3.09964 D15 1.08765 -0.00005 -0.00250 -0.00083 -0.00332 1.08432 D16 -1.04642 -0.00002 0.00011 -0.00424 -0.00413 -1.05055 D17 -1.11983 0.00000 0.00559 -0.01265 -0.00706 -1.12689 D18 -3.13773 0.00000 0.00014 -0.00460 -0.00447 3.14098 D19 1.01138 0.00003 0.00274 -0.00801 -0.00527 1.00611 D20 3.13687 0.00002 0.00088 0.00442 0.00530 -3.14102 D21 -0.00213 0.00000 0.00042 0.00351 0.00393 0.00180 D22 -1.00999 0.00012 -0.00065 0.00772 0.00708 -1.00292 D23 2.13420 0.00010 -0.00111 0.00682 0.00571 2.13991 D24 1.00529 -0.00006 0.00215 0.00214 0.00429 1.00958 D25 -2.13371 -0.00009 0.00169 0.00124 0.00292 -2.13078 D26 -0.00119 0.00002 0.00026 0.00072 0.00098 -0.00021 D27 3.14015 0.00002 0.00020 0.00069 0.00089 3.14104 D28 -3.14007 -0.00001 -0.00023 -0.00023 -0.00045 -3.14052 D29 0.00127 -0.00001 -0.00028 -0.00026 -0.00054 0.00073 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.029286 0.001800 NO RMS Displacement 0.007706 0.001200 NO Predicted change in Energy=-3.458884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056832 0.391273 -1.038887 2 1 0 -2.640848 -0.053784 -1.924231 3 1 0 -4.127228 0.461335 -1.000485 4 6 0 -2.296545 0.815890 -0.052009 5 1 0 -2.750545 1.248478 0.823677 6 6 0 -0.788344 0.753602 -0.037532 7 1 0 -0.433037 0.202668 -0.900756 8 1 0 -0.455489 0.228813 0.853029 9 6 0 -0.178742 2.171714 -0.042063 10 1 0 -0.573585 2.730954 0.803161 11 1 0 -0.514816 2.691017 -0.935231 12 6 0 1.332454 2.220610 0.012937 13 1 0 1.743830 3.215955 0.009710 14 6 0 2.153361 1.192401 0.061063 15 1 0 1.811455 0.175528 0.066213 16 1 0 3.217239 1.330301 0.097485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074687 0.000000 3 H 1.073374 1.824275 0.000000 4 C 1.316155 2.092867 2.092060 0.000000 5 H 2.073103 3.042847 2.417110 1.077067 0.000000 6 C 2.505998 2.764647 3.487240 1.509556 2.199276 7 H 2.634189 2.446977 3.704578 2.137539 3.072170 8 H 3.220671 3.545254 4.119617 2.133832 2.511545 9 C 3.528035 3.815411 4.408459 2.514647 2.866364 10 H 3.877339 4.412143 4.586141 2.714291 2.633877 11 H 3.429491 3.609995 4.245616 2.733265 3.189539 12 C 4.870178 4.971178 5.824963 3.891926 4.274718 13 H 5.667869 5.801441 6.563364 4.699867 4.973219 14 C 5.384961 5.336554 6.411485 4.467237 4.963166 15 H 4.996799 4.882361 6.040487 4.159291 4.747295 16 H 6.444926 6.349820 7.476753 5.539745 6.012361 6 7 8 9 10 6 C 0.000000 7 H 1.083941 0.000000 8 H 1.085953 1.754123 0.000000 9 C 1.543593 2.163138 2.156999 0.000000 10 H 2.159353 3.052100 2.505422 1.087682 0.000000 11 H 2.152732 2.489931 3.043655 1.086448 1.739843 12 C 2.579233 2.832646 2.805307 1.512987 2.125532 13 H 3.532325 3.827218 3.804104 2.188470 2.497039 14 C 2.975886 2.931573 2.891679 2.531480 3.217777 15 H 2.665312 2.444076 2.400198 2.820881 3.572353 16 H 4.049137 3.948741 3.908075 3.501448 4.102457 11 12 13 14 15 11 H 0.000000 12 C 2.129016 0.000000 13 H 2.503988 1.077011 0.000000 14 C 3.218325 1.316593 2.065217 0.000000 15 H 3.569609 2.101105 3.041704 1.072827 0.000000 16 H 4.104422 2.086196 2.394646 1.073396 1.819535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813779 -0.255205 -0.396114 2 1 0 -2.658447 -0.942786 -1.207322 3 1 0 -3.815090 0.109529 -0.267752 4 6 0 -1.833241 0.109920 0.402318 5 1 0 -2.029497 0.794393 1.210435 6 6 0 -0.403089 -0.357665 0.280719 7 1 0 -0.328823 -1.125095 -0.481161 8 1 0 -0.081837 -0.791266 1.223100 9 6 0 0.531901 0.817611 -0.075931 10 1 0 0.419171 1.600570 0.670607 11 1 0 0.205817 1.246447 -1.019402 12 6 0 1.998590 0.461444 -0.181281 13 1 0 2.639050 1.290834 -0.430028 14 6 0 2.536061 -0.727211 -0.003404 15 1 0 1.957029 -1.595583 0.244810 16 1 0 3.593965 -0.880408 -0.101129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5508151 1.5421706 1.4522549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.3750519429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690961324 A.U. after 10 cycles Convg = 0.2351D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074036 -0.000395296 0.000158735 2 1 0.000103347 0.000273561 -0.000032475 3 1 0.000018249 0.000320838 -0.000027604 4 6 -0.000218022 -0.000931515 0.000560753 5 1 -0.000060672 0.000379180 -0.000323892 6 6 0.000188703 0.000211270 -0.000356748 7 1 -0.000106205 0.000049089 -0.000015274 8 1 -0.000213355 0.000021751 0.000008889 9 6 -0.000145230 -0.000015264 0.000024339 10 1 0.000144243 -0.000066587 0.000187349 11 1 0.000120977 -0.000074083 -0.000209338 12 6 0.000155423 0.000184412 0.000070395 13 1 0.000073070 -0.000171206 -0.000005365 14 6 -0.000150678 -0.000051614 -0.000019650 15 1 0.000030015 0.000133822 -0.000001534 16 1 -0.000013900 0.000131641 -0.000018580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931515 RMS 0.000225164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000455575 RMS 0.000144681 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.66D-05 DEPred=-3.46D-05 R= 4.81D-01 Trust test= 4.81D-01 RLast= 6.11D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00234 0.00238 0.00241 0.01262 0.01827 Eigenvalues --- 0.02679 0.02681 0.02682 0.03661 0.03800 Eigenvalues --- 0.04176 0.05148 0.05326 0.08952 0.09750 Eigenvalues --- 0.12468 0.13050 0.14847 0.16000 0.16000 Eigenvalues --- 0.16016 0.16069 0.16433 0.21116 0.21998 Eigenvalues --- 0.22592 0.26439 0.27743 0.28595 0.32314 Eigenvalues --- 0.36879 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37329 0.37800 Eigenvalues --- 0.54183 0.58403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.54337375D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65844 0.34156 Iteration 1 RMS(Cart)= 0.00391845 RMS(Int)= 0.00001772 Iteration 2 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03086 -0.00005 -0.00003 -0.00009 -0.00012 2.03074 R2 2.02838 0.00000 0.00002 -0.00004 -0.00002 2.02836 R3 2.48717 -0.00025 0.00061 -0.00109 -0.00048 2.48669 R4 2.03536 -0.00009 -0.00008 -0.00012 -0.00020 2.03516 R5 2.85265 0.00007 0.00064 -0.00039 0.00026 2.85290 R6 2.04835 -0.00005 -0.00002 -0.00012 -0.00015 2.04820 R7 2.05215 -0.00007 -0.00001 -0.00014 -0.00016 2.05200 R8 2.91697 0.00015 0.00017 0.00014 0.00031 2.91727 R9 2.05542 0.00006 -0.00012 0.00019 0.00007 2.05549 R10 2.05309 0.00010 -0.00013 0.00027 0.00014 2.05323 R11 2.85913 0.00010 0.00023 0.00008 0.00031 2.85944 R12 2.03526 -0.00013 0.00023 -0.00053 -0.00030 2.03495 R13 2.48800 -0.00025 0.00027 -0.00074 -0.00048 2.48752 R14 2.02735 -0.00014 0.00013 -0.00045 -0.00032 2.02703 R15 2.02842 0.00000 0.00009 -0.00012 -0.00002 2.02840 A1 2.02919 0.00016 0.00015 0.00085 0.00100 2.03018 A2 2.12671 -0.00008 -0.00014 -0.00036 -0.00050 2.12622 A3 2.12724 -0.00007 0.00000 -0.00046 -0.00046 2.12678 A4 2.08945 -0.00004 0.00018 -0.00055 -0.00034 2.08911 A5 2.17854 -0.00019 -0.00007 -0.00091 -0.00095 2.17759 A6 2.01519 0.00023 -0.00029 0.00146 0.00119 2.01638 A7 1.91860 -0.00007 -0.00049 0.00005 -0.00044 1.91816 A8 1.91138 -0.00016 -0.00032 -0.00052 -0.00084 1.91055 A9 1.93546 0.00011 0.00047 -0.00085 -0.00038 1.93508 A10 1.88283 0.00007 0.00031 0.00046 0.00077 1.88360 A11 1.91257 0.00000 0.00011 0.00033 0.00044 1.91301 A12 1.90215 0.00005 -0.00009 0.00057 0.00048 1.90264 A13 1.90362 -0.00011 -0.00007 -0.00005 -0.00012 1.90350 A14 1.89587 -0.00013 0.00001 -0.00022 -0.00022 1.89565 A15 2.00870 0.00046 -0.00066 0.00174 0.00108 2.00978 A16 1.85542 0.00019 0.00078 0.00109 0.00186 1.85728 A17 1.89412 -0.00021 -0.00007 -0.00119 -0.00126 1.89286 A18 1.90012 -0.00020 0.00014 -0.00139 -0.00126 1.89886 A19 1.99464 0.00008 -0.00111 0.00161 0.00050 1.99514 A20 2.21287 0.00012 0.00043 -0.00014 0.00029 2.21316 A21 2.07567 -0.00019 0.00068 -0.00147 -0.00079 2.07488 A22 2.14325 0.00007 -0.00022 0.00047 0.00025 2.14350 A23 2.11635 -0.00017 -0.00012 -0.00086 -0.00098 2.11536 A24 2.02359 0.00010 0.00034 0.00039 0.00074 2.02432 D1 -3.13186 -0.00040 -0.00703 -0.00386 -0.01088 3.14045 D2 0.01376 -0.00006 0.00426 -0.00288 0.00138 0.01514 D3 -0.00085 0.00009 -0.00153 -0.00033 -0.00185 -0.00270 D4 -3.13842 0.00043 0.00976 0.00065 0.01041 -3.12801 D5 -0.11834 -0.00018 -0.00283 0.00121 -0.00163 -0.11996 D6 -2.18402 -0.00012 -0.00273 0.00094 -0.00180 -2.18582 D7 1.99930 -0.00015 -0.00271 0.00110 -0.00162 1.99768 D8 3.02713 0.00016 0.00802 0.00216 0.01018 3.03731 D9 0.96145 0.00021 0.00812 0.00188 0.01000 0.97145 D10 -1.13842 0.00019 0.00814 0.00204 0.01019 -1.12823 D11 0.97846 0.00002 0.00225 -0.00025 0.00200 0.98046 D12 -1.03686 -0.00007 0.00137 -0.00139 -0.00003 -1.03688 D13 3.11145 -0.00002 0.00164 -0.00061 0.00103 3.11248 D14 3.09964 0.00001 0.00202 -0.00053 0.00149 3.10113 D15 1.08432 -0.00008 0.00113 -0.00167 -0.00053 1.08379 D16 -1.05055 -0.00004 0.00141 -0.00089 0.00052 -1.05003 D17 -1.12689 0.00012 0.00241 0.00055 0.00296 -1.12392 D18 3.14098 0.00003 0.00153 -0.00059 0.00094 -3.14127 D19 1.00611 0.00007 0.00180 0.00019 0.00199 1.00810 D20 -3.14102 -0.00001 -0.00181 0.00334 0.00153 -3.13949 D21 0.00180 0.00001 -0.00134 0.00365 0.00231 0.00412 D22 -1.00292 0.00000 -0.00242 0.00358 0.00116 -1.00175 D23 2.13991 0.00002 -0.00195 0.00389 0.00194 2.14185 D24 1.00958 0.00000 -0.00146 0.00349 0.00202 1.01160 D25 -2.13078 0.00002 -0.00100 0.00380 0.00280 -2.12798 D26 -0.00021 -0.00001 -0.00033 -0.00005 -0.00038 -0.00060 D27 3.14104 -0.00002 -0.00030 -0.00039 -0.00070 3.14034 D28 -3.14052 0.00001 0.00015 0.00027 0.00043 -3.14010 D29 0.00073 0.00000 0.00018 -0.00007 0.00011 0.00084 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.013421 0.001800 NO RMS Displacement 0.003922 0.001200 NO Predicted change in Energy=-9.453641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056019 0.389825 -1.038355 2 1 0 -2.638428 -0.055346 -1.922804 3 1 0 -4.125980 0.468346 -1.004794 4 6 0 -2.297209 0.813655 -0.050342 5 1 0 -2.752117 1.255580 0.820065 6 6 0 -0.788886 0.751151 -0.035367 7 1 0 -0.433877 0.199567 -0.898199 8 1 0 -0.457260 0.226985 0.855918 9 6 0 -0.179548 2.169550 -0.040652 10 1 0 -0.573299 2.728505 0.805317 11 1 0 -0.515599 2.688023 -0.934401 12 6 0 1.331782 2.220449 0.013333 13 1 0 1.742228 3.216006 0.011065 14 6 0 2.154297 1.193727 0.058776 15 1 0 1.814398 0.176351 0.062497 16 1 0 3.217841 1.334380 0.094020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074621 0.000000 3 H 1.073363 1.824776 0.000000 4 C 1.315900 2.092298 2.091559 0.000000 5 H 2.072586 3.042168 2.416060 1.076962 0.000000 6 C 2.505281 2.762909 3.486541 1.509692 2.200111 7 H 2.632768 2.444349 3.703408 2.137282 3.072757 8 H 3.219989 3.543797 4.120681 2.133284 2.515087 9 C 3.526602 3.812972 4.404316 2.514565 2.862567 10 H 3.877171 4.411036 4.583271 2.714898 2.630015 11 H 3.427281 3.606857 4.238723 2.732938 3.183090 12 C 4.869295 4.968948 5.821823 3.892647 4.273175 13 H 5.666724 5.799289 6.558771 4.700225 4.969597 14 C 5.384918 5.334515 6.410869 4.469034 4.965510 15 H 4.997840 4.880857 6.042555 4.162236 4.753074 16 H 6.444825 6.347819 7.475902 5.541459 6.014462 6 7 8 9 10 6 C 0.000000 7 H 1.083862 0.000000 8 H 1.085870 1.754487 0.000000 9 C 1.543754 2.163540 2.157434 0.000000 10 H 2.159434 3.052366 2.504722 1.087720 0.000000 11 H 2.152770 2.490061 3.043904 1.086523 1.741146 12 C 2.580396 2.834150 2.807939 1.513150 2.124781 13 H 3.533300 3.828982 3.806018 2.188828 2.496029 14 C 2.977761 2.933053 2.896594 2.531590 3.217553 15 H 2.667782 2.445040 2.406764 2.821224 3.573006 16 H 4.051019 3.950613 3.913206 3.501128 4.101496 11 12 13 14 15 11 H 0.000000 12 C 2.128296 0.000000 13 H 2.504088 1.076850 0.000000 14 C 3.216779 1.316341 2.064387 0.000000 15 H 3.568080 2.100875 3.040947 1.072660 0.000000 16 H 4.102265 2.085389 2.392662 1.073383 1.819801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812926 -0.256651 -0.396497 2 1 0 -2.655705 -0.946417 -1.205395 3 1 0 -3.812452 0.115504 -0.275842 4 6 0 -1.834103 0.109983 0.402927 5 1 0 -2.029940 0.804407 1.202471 6 6 0 -0.403814 -0.358165 0.283434 7 1 0 -0.329718 -1.127740 -0.476185 8 1 0 -0.083890 -0.788679 1.227585 9 6 0 0.531145 0.816439 -0.076197 10 1 0 0.419288 1.600611 0.669253 11 1 0 0.205203 1.242343 -1.021131 12 6 0 1.998312 0.461571 -0.181609 13 1 0 2.638262 1.290969 -0.430946 14 6 0 2.537099 -0.726248 -0.003989 15 1 0 1.959462 -1.595286 0.244423 16 1 0 3.595213 -0.877279 -0.102649 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5498056 1.5420350 1.4522763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.3760359184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690970432 A.U. after 9 cycles Convg = 0.4811D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114706 0.000014019 -0.000197040 2 1 0.000000863 -0.000041598 0.000029554 3 1 -0.000008700 -0.000013650 0.000009915 4 6 0.000063193 0.000054637 0.000124498 5 1 0.000007271 -0.000021825 -0.000005565 6 6 0.000074824 0.000034611 0.000014973 7 1 -0.000042738 0.000002129 0.000000849 8 1 0.000029895 -0.000000984 0.000009053 9 6 0.000013746 0.000026977 0.000026952 10 1 -0.000006361 -0.000017667 0.000017607 11 1 -0.000021301 -0.000010700 -0.000040262 12 6 -0.000080523 0.000090697 0.000004486 13 1 -0.000009297 -0.000008803 0.000006486 14 6 0.000064009 -0.000122022 -0.000017352 15 1 0.000006494 0.000005457 0.000016585 16 1 0.000023332 0.000008723 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197040 RMS 0.000051579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202253 RMS 0.000034424 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.11D-06 DEPred=-9.45D-06 R= 9.63D-01 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4249D-02 Trust test= 9.63D-01 RLast= 2.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00240 0.01262 0.01787 Eigenvalues --- 0.02678 0.02681 0.02736 0.03658 0.03887 Eigenvalues --- 0.04356 0.05064 0.05323 0.08930 0.09823 Eigenvalues --- 0.12597 0.13052 0.14853 0.15944 0.16000 Eigenvalues --- 0.16000 0.16027 0.16313 0.21139 0.21956 Eigenvalues --- 0.22643 0.26193 0.27965 0.28636 0.33215 Eigenvalues --- 0.36917 0.37069 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37250 0.37270 0.37778 Eigenvalues --- 0.54301 0.61845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.39010138D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89262 0.06801 0.03937 Iteration 1 RMS(Cart)= 0.00059163 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03074 -0.00001 0.00001 -0.00004 -0.00003 2.03071 R2 2.02836 0.00001 0.00000 0.00001 0.00002 2.02838 R3 2.48669 0.00020 0.00012 0.00020 0.00032 2.48701 R4 2.03516 -0.00002 0.00001 -0.00007 -0.00005 2.03511 R5 2.85290 0.00005 0.00005 0.00015 0.00020 2.85311 R6 2.04820 -0.00002 0.00001 -0.00006 -0.00005 2.04815 R7 2.05200 0.00002 0.00002 0.00002 0.00003 2.05203 R8 2.91727 -0.00003 -0.00001 -0.00006 -0.00008 2.91720 R9 2.05549 0.00001 -0.00002 0.00004 0.00001 2.05551 R10 2.05323 0.00003 -0.00003 0.00011 0.00008 2.05331 R11 2.85944 0.00000 -0.00001 0.00003 0.00002 2.85946 R12 2.03495 -0.00001 0.00006 -0.00010 -0.00004 2.03491 R13 2.48752 0.00014 0.00008 0.00013 0.00021 2.48773 R14 2.02703 -0.00001 0.00005 -0.00008 -0.00003 2.02701 R15 2.02840 0.00002 0.00001 0.00004 0.00006 2.02846 A1 2.03018 0.00001 -0.00009 0.00019 0.00010 2.03028 A2 2.12622 -0.00001 0.00004 -0.00012 -0.00008 2.12614 A3 2.12678 0.00000 0.00005 -0.00008 -0.00002 2.12676 A4 2.08911 0.00000 0.00006 -0.00008 -0.00002 2.08909 A5 2.17759 0.00001 0.00009 -0.00012 -0.00002 2.17757 A6 2.01638 -0.00001 -0.00016 0.00019 0.00004 2.01642 A7 1.91816 -0.00003 -0.00001 -0.00040 -0.00041 1.91774 A8 1.91055 0.00003 0.00005 0.00022 0.00027 1.91082 A9 1.93508 0.00000 0.00009 -0.00017 -0.00008 1.93501 A10 1.88360 0.00000 -0.00005 0.00015 0.00010 1.88370 A11 1.91301 0.00003 -0.00003 0.00016 0.00013 1.91314 A12 1.90264 -0.00002 -0.00006 0.00005 -0.00001 1.90263 A13 1.90350 -0.00001 0.00000 -0.00011 -0.00010 1.90340 A14 1.89565 -0.00002 0.00002 -0.00022 -0.00019 1.89546 A15 2.00978 0.00000 -0.00019 0.00018 -0.00002 2.00977 A16 1.85728 0.00001 -0.00011 0.00041 0.00030 1.85758 A17 1.89286 0.00001 0.00013 -0.00013 0.00000 1.89286 A18 1.89886 0.00002 0.00015 -0.00011 0.00005 1.89891 A19 1.99514 -0.00002 -0.00018 0.00007 -0.00011 1.99503 A20 2.21316 0.00003 0.00002 0.00012 0.00014 2.21330 A21 2.07488 -0.00001 0.00016 -0.00019 -0.00003 2.07485 A22 2.14350 0.00001 -0.00005 0.00012 0.00006 2.14356 A23 2.11536 -0.00001 0.00009 -0.00022 -0.00013 2.11524 A24 2.02432 0.00000 -0.00004 0.00010 0.00006 2.02439 D1 3.14045 0.00004 0.00036 0.00076 0.00112 3.14157 D2 0.01514 0.00004 0.00034 0.00106 0.00141 0.01655 D3 -0.00270 -0.00001 0.00002 -0.00049 -0.00047 -0.00317 D4 -3.12801 -0.00002 0.00001 -0.00019 -0.00018 -3.12819 D5 -0.11996 0.00000 -0.00015 0.00097 0.00082 -0.11914 D6 -2.18582 0.00000 -0.00012 0.00090 0.00078 -2.18504 D7 1.99768 0.00001 -0.00014 0.00080 0.00066 1.99834 D8 3.03731 0.00000 -0.00017 0.00126 0.00109 3.03840 D9 0.97145 0.00000 -0.00014 0.00119 0.00105 0.97250 D10 -1.12823 0.00001 -0.00016 0.00109 0.00093 -1.12730 D11 0.98046 0.00002 0.00004 0.00034 0.00038 0.98084 D12 -1.03688 0.00002 0.00016 0.00003 0.00019 -1.03669 D13 3.11248 0.00002 0.00008 0.00021 0.00029 3.11277 D14 3.10113 -0.00001 0.00007 -0.00017 -0.00010 3.10103 D15 1.08379 -0.00001 0.00019 -0.00048 -0.00029 1.08350 D16 -1.05003 -0.00001 0.00011 -0.00030 -0.00019 -1.05022 D17 -1.12392 -0.00001 -0.00004 0.00014 0.00010 -1.12383 D18 -3.14127 0.00000 0.00008 -0.00017 -0.00010 -3.14136 D19 1.00810 -0.00001 -0.00001 0.00001 0.00000 1.00810 D20 -3.13949 0.00000 -0.00037 -0.00004 -0.00041 -3.13990 D21 0.00412 0.00000 -0.00040 0.00003 -0.00038 0.00374 D22 -1.00175 -0.00001 -0.00040 -0.00016 -0.00056 -1.00232 D23 2.14185 -0.00001 -0.00043 -0.00009 -0.00052 2.14133 D24 1.01160 0.00001 -0.00039 0.00020 -0.00019 1.01141 D25 -2.12798 0.00001 -0.00042 0.00027 -0.00015 -2.12813 D26 -0.00060 -0.00001 0.00000 -0.00049 -0.00049 -0.00108 D27 3.14034 0.00000 0.00004 -0.00011 -0.00007 3.14027 D28 -3.14010 -0.00001 -0.00003 -0.00042 -0.00045 -3.14054 D29 0.00084 0.00000 0.00001 -0.00004 -0.00003 0.00081 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002852 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.741583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056195 0.389823 -1.038592 2 1 0 -2.638591 -0.056855 -1.922259 3 1 0 -4.126166 0.468337 -1.005038 4 6 0 -2.297309 0.813978 -0.050551 5 1 0 -2.752216 1.256491 0.819522 6 6 0 -0.788887 0.751291 -0.035481 7 1 0 -0.434300 0.200013 -0.898651 8 1 0 -0.457104 0.226745 0.855543 9 6 0 -0.179507 2.169630 -0.040299 10 1 0 -0.573063 2.728137 0.806065 11 1 0 -0.515748 2.688301 -0.933916 12 6 0 1.331848 2.220420 0.013420 13 1 0 1.742248 3.215975 0.011072 14 6 0 2.154511 1.193668 0.058688 15 1 0 1.814739 0.176267 0.062879 16 1 0 3.218067 1.334533 0.093677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073372 1.824829 0.000000 4 C 1.316070 2.092395 2.091706 0.000000 5 H 2.072704 3.042228 2.416184 1.076934 0.000000 6 C 2.505509 2.763049 3.486766 1.509799 2.200208 7 H 2.632479 2.443901 3.703132 2.137060 3.072621 8 H 3.220189 3.543374 4.120940 2.133589 2.515794 9 C 3.526986 3.813935 4.404683 2.514553 2.862157 10 H 3.877682 4.412068 4.583812 2.714925 2.629569 11 H 3.427511 3.608209 4.238917 2.732650 3.182202 12 C 4.869573 4.969630 5.822111 3.892679 4.273001 13 H 5.666921 5.800081 6.558985 4.700150 4.969243 14 C 5.385318 5.334959 6.411281 4.469317 4.965762 15 H 4.998484 4.881318 6.043187 4.162748 4.753574 16 H 6.445221 6.348260 7.476311 5.541763 6.014750 6 7 8 9 10 6 C 0.000000 7 H 1.083837 0.000000 8 H 1.085888 1.754546 0.000000 9 C 1.543713 2.163579 2.157405 0.000000 10 H 2.159329 3.052331 2.504568 1.087727 0.000000 11 H 2.152626 2.489870 3.043823 1.086567 1.741380 12 C 2.580358 2.834290 2.807892 1.513162 2.124794 13 H 3.533197 3.828967 3.806019 2.188749 2.496130 14 C 2.977945 2.933563 2.896627 2.531786 3.217582 15 H 2.668182 2.446075 2.406685 2.821553 3.572949 16 H 4.051238 3.951156 3.913376 3.501263 4.101499 11 12 13 14 15 11 H 0.000000 12 C 2.128372 0.000000 13 H 2.503994 1.076831 0.000000 14 C 3.217060 1.316451 2.064451 0.000000 15 H 3.568625 2.100998 3.041014 1.072645 0.000000 16 H 4.102439 2.085440 2.392632 1.073414 1.819851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813158 -0.256923 -0.396423 2 1 0 -2.656209 -0.948335 -1.203949 3 1 0 -3.812698 0.115259 -0.275886 4 6 0 -1.834145 0.110377 0.402742 5 1 0 -2.029859 0.805648 1.201541 6 6 0 -0.403789 -0.357977 0.283506 7 1 0 -0.330092 -1.127540 -0.476129 8 1 0 -0.083791 -0.788516 1.227641 9 6 0 0.531221 0.816501 -0.076230 10 1 0 0.419520 1.600593 0.669339 11 1 0 0.205111 1.242243 -1.021229 12 6 0 1.998349 0.461462 -0.181796 13 1 0 2.638211 1.290760 -0.431605 14 6 0 2.537278 -0.726367 -0.003857 15 1 0 1.959857 -1.595283 0.245418 16 1 0 3.595417 -0.877265 -0.102797 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5493259 1.5418801 1.4520866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.3673500326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.690970554 A.U. after 8 cycles Convg = 0.3936D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015903 -0.000032608 0.000041052 2 1 0.000001162 0.000016236 -0.000008527 3 1 0.000003434 0.000009703 -0.000002082 4 6 -0.000011282 0.000018665 -0.000032273 5 1 -0.000004368 -0.000003242 0.000003956 6 6 -0.000007355 -0.000003648 0.000004101 7 1 0.000008229 -0.000003129 -0.000000329 8 1 -0.000001117 -0.000002788 -0.000000059 9 6 0.000019530 -0.000003221 0.000002278 10 1 -0.000008528 0.000001021 -0.000007973 11 1 -0.000003571 0.000005049 0.000005996 12 6 -0.000007892 -0.000011608 -0.000006614 13 1 0.000006123 0.000000493 -0.000002306 14 6 -0.000010040 0.000013047 0.000012645 15 1 -0.000001012 -0.000002143 -0.000008696 16 1 0.000000782 -0.000001827 -0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041052 RMS 0.000011719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032526 RMS 0.000006985 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.22D-07 DEPred=-1.74D-07 R= 6.99D-01 Trust test= 6.99D-01 RLast= 3.30D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00234 0.00239 0.00244 0.01261 0.01947 Eigenvalues --- 0.02678 0.02682 0.02931 0.03658 0.03915 Eigenvalues --- 0.04603 0.05205 0.05328 0.08923 0.09702 Eigenvalues --- 0.12620 0.13129 0.14886 0.15823 0.16000 Eigenvalues --- 0.16003 0.16030 0.16343 0.21134 0.21937 Eigenvalues --- 0.22705 0.26522 0.27956 0.28618 0.33282 Eigenvalues --- 0.36876 0.37068 0.37192 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37251 0.37301 0.37861 Eigenvalues --- 0.54457 0.62576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.34651220D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76174 0.22431 0.01116 0.00279 Iteration 1 RMS(Cart)= 0.00023787 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03071 0.00000 0.00001 -0.00001 0.00000 2.03072 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R3 2.48701 -0.00003 -0.00006 0.00004 -0.00003 2.48698 R4 2.03511 0.00000 0.00001 -0.00001 0.00001 2.03512 R5 2.85311 0.00000 -0.00005 0.00003 -0.00001 2.85309 R6 2.04815 0.00000 0.00001 0.00000 0.00001 2.04816 R7 2.05203 0.00000 -0.00001 0.00001 0.00001 2.05204 R8 2.91720 0.00000 0.00002 -0.00002 -0.00001 2.91719 R9 2.05551 0.00000 -0.00001 0.00000 0.00000 2.05550 R10 2.05331 0.00000 -0.00002 0.00003 0.00000 2.05332 R11 2.85946 -0.00001 -0.00001 -0.00003 -0.00003 2.85943 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03492 R13 2.48773 -0.00001 -0.00004 0.00004 0.00000 2.48773 R14 2.02701 0.00000 0.00001 -0.00001 0.00000 2.02701 R15 2.02846 0.00000 -0.00001 0.00002 0.00000 2.02846 A1 2.03028 0.00000 -0.00004 0.00003 0.00000 2.03028 A2 2.12614 0.00000 0.00002 -0.00001 0.00001 2.12615 A3 2.12676 0.00000 0.00001 -0.00002 -0.00001 2.12675 A4 2.08909 0.00000 0.00001 -0.00002 -0.00001 2.08908 A5 2.17757 0.00000 0.00002 -0.00002 0.00000 2.17757 A6 2.01642 0.00000 -0.00003 0.00004 0.00001 2.01643 A7 1.91774 0.00000 0.00010 -0.00008 0.00002 1.91777 A8 1.91082 0.00000 -0.00006 0.00005 0.00000 1.91082 A9 1.93501 0.00000 0.00003 -0.00001 0.00002 1.93503 A10 1.88370 0.00000 -0.00003 0.00000 -0.00003 1.88367 A11 1.91314 0.00000 -0.00004 0.00002 -0.00002 1.91312 A12 1.90263 0.00000 -0.00001 0.00001 0.00001 1.90264 A13 1.90340 0.00000 0.00003 -0.00004 -0.00002 1.90338 A14 1.89546 0.00001 0.00005 -0.00004 0.00001 1.89547 A15 2.00977 -0.00002 -0.00002 -0.00002 -0.00004 2.00973 A16 1.85758 -0.00001 -0.00009 0.00002 -0.00008 1.85750 A17 1.89286 0.00001 0.00002 0.00006 0.00008 1.89294 A18 1.89891 0.00000 0.00001 0.00003 0.00003 1.89894 A19 1.99503 0.00001 0.00001 0.00003 0.00004 1.99507 A20 2.21330 -0.00001 -0.00003 0.00000 -0.00003 2.21327 A21 2.07485 0.00000 0.00002 -0.00004 -0.00001 2.07484 A22 2.14356 0.00000 -0.00002 0.00002 0.00000 2.14356 A23 2.11524 0.00000 0.00004 -0.00002 0.00002 2.11526 A24 2.02439 0.00000 -0.00002 0.00001 -0.00002 2.02437 D1 3.14157 -0.00001 -0.00017 -0.00004 -0.00021 3.14136 D2 0.01655 -0.00002 -0.00032 -0.00022 -0.00054 0.01601 D3 -0.00317 0.00001 0.00012 0.00026 0.00039 -0.00278 D4 -3.12819 0.00001 -0.00002 0.00008 0.00006 -3.12813 D5 -0.11914 0.00000 -0.00020 0.00009 -0.00010 -0.11925 D6 -2.18504 0.00000 -0.00018 0.00011 -0.00008 -2.18512 D7 1.99834 0.00000 -0.00016 0.00006 -0.00010 1.99824 D8 3.03840 0.00000 -0.00034 -0.00008 -0.00042 3.03798 D9 0.97250 0.00000 -0.00032 -0.00007 -0.00039 0.97211 D10 -1.12730 0.00000 -0.00030 -0.00011 -0.00041 -1.12771 D11 0.98084 0.00000 -0.00010 0.00018 0.00008 0.98092 D12 -1.03669 0.00000 -0.00003 0.00020 0.00017 -1.03652 D13 3.11277 0.00000 -0.00007 0.00021 0.00014 3.11291 D14 3.10103 0.00000 0.00002 0.00009 0.00011 3.10114 D15 1.08350 0.00000 0.00009 0.00011 0.00020 1.08370 D16 -1.05022 0.00000 0.00005 0.00012 0.00017 -1.05005 D17 -1.12383 0.00000 -0.00004 0.00011 0.00006 -1.12377 D18 -3.14136 0.00000 0.00002 0.00013 0.00016 -3.14121 D19 1.00810 0.00000 -0.00001 0.00014 0.00013 1.00823 D20 -3.13990 0.00000 0.00006 0.00019 0.00025 -3.13965 D21 0.00374 0.00000 0.00005 0.00022 0.00027 0.00401 D22 -1.00232 0.00000 0.00010 0.00016 0.00026 -1.00206 D23 2.14133 0.00000 0.00008 0.00020 0.00028 2.14160 D24 1.01141 0.00000 0.00000 0.00023 0.00023 1.01165 D25 -2.12813 0.00000 -0.00001 0.00026 0.00025 -2.12788 D26 -0.00108 0.00001 0.00012 0.00006 0.00018 -0.00091 D27 3.14027 0.00000 0.00002 -0.00007 -0.00004 3.14023 D28 -3.14054 0.00001 0.00010 0.00009 0.00019 -3.14035 D29 0.00081 0.00000 0.00001 -0.00003 -0.00002 0.00079 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.623491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3267 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8188 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8543 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.696 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7654 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5324 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8787 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4819 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8676 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9283 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6148 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0125 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0569 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6019 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1511 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4312 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4528 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7995 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.813 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8804 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.817 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1941 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9889 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9988 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.9482 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1816 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2322 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.8265 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.1937 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.4964 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.0875 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.7203 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.5897 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.1981 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -59.3982 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3485 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6762 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.0799 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -60.1734 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.3906 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9869 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.7597 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9031 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.2143 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.4285 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.689 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.9498 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -121.9328 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0621 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9242 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9399 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056195 0.389823 -1.038592 2 1 0 -2.638591 -0.056855 -1.922259 3 1 0 -4.126166 0.468337 -1.005038 4 6 0 -2.297309 0.813978 -0.050551 5 1 0 -2.752216 1.256491 0.819522 6 6 0 -0.788887 0.751291 -0.035481 7 1 0 -0.434300 0.200013 -0.898651 8 1 0 -0.457104 0.226745 0.855543 9 6 0 -0.179507 2.169630 -0.040299 10 1 0 -0.573063 2.728137 0.806065 11 1 0 -0.515748 2.688301 -0.933916 12 6 0 1.331848 2.220420 0.013420 13 1 0 1.742248 3.215975 0.011072 14 6 0 2.154511 1.193668 0.058688 15 1 0 1.814739 0.176267 0.062879 16 1 0 3.218067 1.334533 0.093677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073372 1.824829 0.000000 4 C 1.316070 2.092395 2.091706 0.000000 5 H 2.072704 3.042228 2.416184 1.076934 0.000000 6 C 2.505509 2.763049 3.486766 1.509799 2.200208 7 H 2.632479 2.443901 3.703132 2.137060 3.072621 8 H 3.220189 3.543374 4.120940 2.133589 2.515794 9 C 3.526986 3.813935 4.404683 2.514553 2.862157 10 H 3.877682 4.412068 4.583812 2.714925 2.629569 11 H 3.427511 3.608209 4.238917 2.732650 3.182202 12 C 4.869573 4.969630 5.822111 3.892679 4.273001 13 H 5.666921 5.800081 6.558985 4.700150 4.969243 14 C 5.385318 5.334959 6.411281 4.469317 4.965762 15 H 4.998484 4.881318 6.043187 4.162748 4.753574 16 H 6.445221 6.348260 7.476311 5.541763 6.014750 6 7 8 9 10 6 C 0.000000 7 H 1.083837 0.000000 8 H 1.085888 1.754546 0.000000 9 C 1.543713 2.163579 2.157405 0.000000 10 H 2.159329 3.052331 2.504568 1.087727 0.000000 11 H 2.152626 2.489870 3.043823 1.086567 1.741380 12 C 2.580358 2.834290 2.807892 1.513162 2.124794 13 H 3.533197 3.828967 3.806019 2.188749 2.496130 14 C 2.977945 2.933563 2.896627 2.531786 3.217582 15 H 2.668182 2.446075 2.406685 2.821553 3.572949 16 H 4.051238 3.951156 3.913376 3.501263 4.101499 11 12 13 14 15 11 H 0.000000 12 C 2.128372 0.000000 13 H 2.503994 1.076831 0.000000 14 C 3.217060 1.316451 2.064451 0.000000 15 H 3.568625 2.100998 3.041014 1.072645 0.000000 16 H 4.102439 2.085440 2.392632 1.073414 1.819851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813158 -0.256923 -0.396423 2 1 0 -2.656209 -0.948335 -1.203949 3 1 0 -3.812698 0.115259 -0.275886 4 6 0 -1.834145 0.110377 0.402742 5 1 0 -2.029859 0.805648 1.201541 6 6 0 -0.403789 -0.357977 0.283506 7 1 0 -0.330092 -1.127540 -0.476129 8 1 0 -0.083791 -0.788516 1.227641 9 6 0 0.531221 0.816501 -0.076230 10 1 0 0.419520 1.600593 0.669339 11 1 0 0.205111 1.242243 -1.021229 12 6 0 1.998349 0.461462 -0.181796 13 1 0 2.638211 1.290760 -0.431605 14 6 0 2.537278 -0.726367 -0.003857 15 1 0 1.959857 -1.595283 0.245418 16 1 0 3.595417 -0.877265 -0.102797 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5493259 1.5418801 1.4520866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17284 -11.16971 -11.16687 -11.15760 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31641 0.33333 0.34889 0.37019 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40315 0.42083 0.51825 0.52919 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11735 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20394 1.29480 1.33211 1.33786 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40969 1.43593 Alpha virt. eigenvalues -- 1.44922 1.49756 1.62180 1.63100 1.67517 Alpha virt. eigenvalues -- 1.73417 1.76178 1.99737 2.08580 2.22872 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195994 0.399756 0.395942 0.545347 -0.041039 -0.080877 2 H 0.399756 0.468386 -0.021591 -0.054688 0.002308 -0.001941 3 H 0.395942 -0.021591 0.466394 -0.051228 -0.002104 0.002643 4 C 0.545347 -0.054688 -0.051228 5.262779 0.398011 0.281987 5 H -0.041039 0.002308 -0.002104 0.398011 0.459692 -0.040226 6 C -0.080877 -0.001941 0.002643 0.281987 -0.040226 5.442574 7 H 0.001749 0.002215 0.000056 -0.048442 0.002180 0.391869 8 H 0.001044 0.000060 -0.000061 -0.046794 -0.000626 0.385754 9 C 0.000865 0.000070 -0.000070 -0.087239 -0.000213 0.243076 10 H 0.000221 0.000004 0.000000 -0.000283 0.001523 -0.044983 11 H 0.000936 0.000070 -0.000011 0.000278 0.000202 -0.043922 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065697 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004996 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001749 0.001044 0.000865 0.000221 0.000936 -0.000027 2 H 0.002215 0.000060 0.000070 0.000004 0.000070 -0.000002 3 H 0.000056 -0.000061 -0.000070 0.000000 -0.000011 0.000001 4 C -0.048442 -0.046794 -0.087239 -0.000283 0.000278 0.003910 5 H 0.002180 -0.000626 -0.000213 0.001523 0.000202 -0.000039 6 C 0.391869 0.385754 0.243076 -0.044983 -0.043922 -0.065697 7 H 0.492985 -0.024282 -0.042661 0.003087 -0.002018 -0.000166 8 H -0.024282 0.505924 -0.049087 -0.001963 0.003378 0.000400 9 C -0.042661 -0.049087 5.454868 0.384060 0.381414 0.270213 10 H 0.003087 -0.001963 0.384060 0.515701 -0.027946 -0.048998 11 H -0.002018 0.003378 0.381414 -0.027946 0.503661 -0.046844 12 C -0.000166 0.000400 0.270213 -0.048998 -0.046844 5.243211 13 H -0.000008 -0.000012 -0.041559 -0.000779 -0.000704 0.403691 14 C 0.000925 0.000794 -0.070846 0.001087 0.000890 0.546099 15 H 0.000385 0.000507 -0.002890 0.000055 0.000057 -0.051094 16 H -0.000016 -0.000017 0.002538 -0.000052 -0.000050 -0.051179 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004996 0.000925 0.000052 7 H -0.000008 0.000925 0.000385 -0.000016 8 H -0.000012 0.000794 0.000507 -0.000017 9 C -0.041559 -0.070846 -0.002890 0.002538 10 H -0.000779 0.001087 0.000055 -0.000052 11 H -0.000704 0.000890 0.000057 -0.000050 12 C 0.403691 0.546099 -0.051094 -0.051179 13 H 0.461667 -0.044308 0.002226 -0.002687 14 C -0.044308 5.208901 0.398956 0.397240 15 H 0.002226 0.398956 0.464367 -0.022203 16 H -0.002687 0.397240 -0.022203 0.465275 Mulliken atomic charges: 1 1 C -0.419911 2 H 0.205354 3 H 0.210030 4 C -0.203615 5 H 0.220332 6 C -0.468489 7 H 0.222143 8 H 0.224982 9 C -0.442537 10 H 0.219268 11 H 0.230609 12 C -0.203477 13 H 0.220259 14 C -0.434722 15 H 0.208674 16 H 0.211098 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004527 4 C 0.016717 6 C -0.021364 9 C 0.007341 12 C 0.016782 14 C -0.014949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2908 Z= 0.0437 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4137 YY= -38.1408 ZZ= -40.2052 XY= -0.2798 XZ= -0.0040 YZ= 0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5062 YY= 0.7790 ZZ= -1.2853 XY= -0.2798 XZ= -0.0040 YZ= 0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5944 YYY= 0.0915 ZZZ= 0.7317 XYY= 4.5058 XXY= 2.5049 XXZ= -3.7587 XZZ= -4.2672 YZZ= 0.6310 YYZ= -0.0361 XYZ= -5.0325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0445 YYYY= -142.4317 ZZZZ= -81.5448 XXXY= -13.2843 XXXZ= 0.6425 YYYX= -0.3520 YYYZ= 1.4706 ZZZX= 1.0808 ZZZY= 1.8000 XXYY= -182.6157 XXZZ= -185.1372 YYZZ= -35.7189 XXYZ= 5.6820 YYXZ= 0.7711 ZZXY= 1.9134 N-N= 2.153673500326D+02 E-N=-9.689019744963D+02 KE= 2.312796120263D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-3.0561953526,0. 3898228532,-1.0385916545|H,-2.6385914403,-0.056855461,-1.9222589007|H, -4.1261663258,0.4683367635,-1.0050375858|C,-2.2973085225,0.8139777335, -0.0505510278|H,-2.7522161147,1.2564911782,0.8195219068|C,-0.788887186 6,0.7512910565,-0.0354807909|H,-0.4343004036,0.2000134789,-0.898651275 6|H,-0.4571036067,0.2267445649,0.8555426964|C,-0.179507414,2.169629664 7,-0.0402993725|H,-0.5730632122,2.7281372139,0.8060653257|H,-0.5157480 425,2.6883008123,-0.9339155332|C,1.3318479287,2.220420115,0.0134202719 |H,1.7422479602,3.2159754222,0.0110722478|C,2.1545112012,1.1936678217, 0.0586877635|H,1.8147388503,0.1762670262,0.062879102|H,3.2180666311,1. 3345329663,0.0936769269||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69 09706|RMSD=3.936e-009|RMSF=1.172e-005|Dipole=-0.0223084,0.1073818,0.03 84162|Quadrupole=0.5215827,0.1540395,-0.6756221,-0.275203,-0.0906338,0 .8216677|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 12:10:22 2012.