Entering Link 1 = C:\G09W\l1.exe PID= 1472. 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 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\chair_transitio n_thirdopt_irc_i.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; ----------------------------- transition_c2h_thirdopt_irc_i ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47458 -0.0159 -0.2864 H -1.93474 0.08951 -1.25355 C -0.74467 1.19341 0.24125 H -0.76087 1.20069 1.32513 H -1.22333 2.10381 -0.10379 C -1.49951 -1.17999 0.32699 H -1.97763 -2.0393 -0.10371 H -1.03738 -1.3247 1.2841 C 1.47457 -0.01591 0.28641 H 1.93472 0.0895 1.25356 C 0.74467 1.19341 -0.24126 H 0.76086 1.20067 -1.32513 H 1.22334 2.1038 0.10378 C 1.49952 -1.18 -0.327 H 1.97763 -2.03931 0.10371 H 1.03744 -1.3247 -1.28411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0762 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.084 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,11) 1.5655 estimate D2E/DX2 ! ! R7 R(6,7) 1.0736 estimate D2E/DX2 ! ! R8 R(6,8) 1.0726 estimate D2E/DX2 ! ! R9 R(9,10) 1.0762 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.084 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.0726 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2889 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8276 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.7432 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.3674 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.3733 estimate D2E/DX2 ! ! A6 A(1,3,11) 110.6496 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.805 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.8069 estimate D2E/DX2 ! ! A9 A(5,3,11) 108.7665 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.9685 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8067 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2238 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2888 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.8281 estimate D2E/DX2 ! ! A15 A(11,9,14) 123.7429 estimate D2E/DX2 ! ! A16 A(3,11,9) 110.6497 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.8068 estimate D2E/DX2 ! ! A18 A(3,11,13) 108.7665 estimate D2E/DX2 ! ! A19 A(9,11,12) 110.3673 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.3733 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.805 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.9684 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8071 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2235 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 151.3126 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 32.2473 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -88.1967 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -33.0112 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -152.0765 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 87.4795 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.6276 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.0006 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -176.1587 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 3.4695 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -62.0215 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 59.3951 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 176.5808 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 59.3951 estimate D2E/DX2 ! ! D15 D(4,3,11,12) -179.1884 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -62.0026 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 176.5808 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -62.0026 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 55.1831 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -88.1954 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 151.3139 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 32.2486 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 87.4811 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -33.0096 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -152.0748 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -0.6274 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 179.0021 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -176.1589 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 3.4707 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474584 -0.015901 -0.286403 2 1 0 -1.934741 0.089509 -1.253545 3 6 0 -0.744668 1.193414 0.241254 4 1 0 -0.760866 1.200687 1.325126 5 1 0 -1.223333 2.103808 -0.103790 6 6 0 -1.499515 -1.179993 0.326995 7 1 0 -1.977635 -2.039303 -0.103714 8 1 0 -1.037383 -1.324701 1.284105 9 6 0 1.474574 -0.015908 0.286410 10 1 0 1.934715 0.089503 1.253561 11 6 0 0.744666 1.193405 -0.241257 12 1 0 0.760863 1.200668 -1.325130 13 1 0 1.223338 2.103799 0.103778 14 6 0 1.499520 -1.179997 -0.327000 15 1 0 1.977634 -2.039306 0.103712 16 1 0 1.037435 -1.324696 -1.284108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 C 1.507859 2.206650 0.000000 4 H 2.141612 3.043393 1.084017 0.000000 5 H 2.142344 2.425992 1.084893 1.752514 0.000000 6 C 1.316051 2.073443 2.492028 2.685052 3.323432 7 H 2.092986 2.419875 3.477019 3.744281 4.211216 8 H 2.090597 3.040545 2.741190 2.540813 3.703445 9 C 3.004271 3.742460 2.527753 2.748860 3.453137 10 H 3.742448 4.610670 3.069606 2.916506 3.984105 11 C 2.527752 3.069616 1.565546 2.172610 2.172729 12 H 2.748857 2.916519 2.172610 3.056062 2.498873 13 H 3.453136 3.984113 2.172729 2.498873 2.455460 14 C 3.194067 3.776809 3.315475 3.675122 4.271666 15 H 4.020468 4.656252 4.228513 4.414611 5.239718 16 H 3.003099 3.291618 3.441439 4.052104 4.273040 6 7 8 9 10 6 C 0.000000 7 H 1.073556 0.000000 8 H 1.072644 1.822298 0.000000 9 C 3.194049 4.020457 3.003042 0.000000 10 H 3.776782 4.656232 3.291546 1.076207 0.000000 11 C 3.315461 4.228504 3.441408 1.507858 2.206648 12 H 3.675102 4.414594 4.052071 2.141612 3.043396 13 H 4.271656 5.239711 4.273013 2.142343 2.425994 14 C 3.069514 3.588714 3.008733 1.316053 2.073451 15 H 3.588710 3.960704 3.315768 2.092985 2.419881 16 H 3.008772 3.315817 3.301604 2.090584 3.040532 11 12 13 14 15 11 C 0.000000 12 H 1.084018 0.000000 13 H 1.084893 1.752514 0.000000 14 C 2.492027 2.685041 3.323427 0.000000 15 H 3.477016 3.744269 4.211210 1.073553 0.000000 16 H 2.741184 2.540795 3.703427 1.072622 1.822275 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 -1.464923 -0.016573 -0.332301 2 1 0 -1.894662 0.088833 -1.313339 3 6 0 -0.751852 1.192750 0.217887 4 1 0 -0.801882 1.200023 1.300725 5 1 0 -1.219522 2.103139 -0.141933 6 6 0 -1.508979 -1.180665 0.280019 7 1 0 -1.973408 -2.039980 -0.165407 8 1 0 -1.076952 -1.325368 1.251091 9 6 0 1.464914 -0.016545 0.332308 10 1 0 1.894633 0.088872 1.313354 11 6 0 0.751822 1.192761 -0.217889 12 1 0 0.801851 1.200024 -1.300728 13 1 0 1.219476 2.103160 0.141922 14 6 0 1.509013 -1.180633 -0.280023 15 1 0 1.973457 -2.039936 0.165406 16 1 0 1.077037 -1.325337 -1.251092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7158598 3.2139439 2.1707278 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 225.7589784942 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) = -231.685136579 A.U. after 11 cycles Convg = 0.4297D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.16658 -11.16647 -11.16360 -11.16347 -11.15239 Alpha occ. eigenvalues -- -11.15203 -1.09904 -1.04032 -0.97374 -0.86485 Alpha occ. eigenvalues -- -0.75561 -0.74744 -0.65522 -0.63529 -0.60008 Alpha occ. eigenvalues -- -0.57601 -0.55467 -0.51697 -0.51222 -0.46624 Alpha occ. eigenvalues -- -0.46353 -0.36238 -0.34422 Alpha virt. eigenvalues -- 0.18635 0.19371 0.29135 0.29333 0.31314 Alpha virt. eigenvalues -- 0.33013 0.33153 0.36230 0.36449 0.37630 Alpha virt. eigenvalues -- 0.38541 0.38948 0.44620 0.50455 0.52826 Alpha virt. eigenvalues -- 0.58826 0.59974 0.86481 0.87314 0.92761 Alpha virt. eigenvalues -- 0.93076 0.96622 1.02740 1.04667 1.04735 Alpha virt. eigenvalues -- 1.07430 1.08830 1.11861 1.13549 1.18289 Alpha virt. eigenvalues -- 1.20024 1.23253 1.29829 1.31522 1.34627 Alpha virt. eigenvalues -- 1.35015 1.37463 1.39553 1.40885 1.45255 Alpha virt. eigenvalues -- 1.45390 1.53515 1.56985 1.62152 1.68849 Alpha virt. eigenvalues -- 1.76016 1.82387 1.97723 2.14554 2.35386 Alpha virt. eigenvalues -- 2.53181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301726 0.402356 0.281344 -0.047839 -0.043151 0.538296 2 H 0.402356 0.459837 -0.038230 0.002086 -0.001963 -0.042356 3 C 0.281344 -0.038230 5.449132 0.391680 0.387730 -0.088242 4 H -0.047839 0.002086 0.391680 0.496850 -0.023626 0.000432 5 H -0.043151 -0.001963 0.387730 -0.023626 0.501473 0.002663 6 C 0.538296 -0.042356 -0.088242 0.000432 0.002663 5.195417 7 H -0.050893 -0.002194 0.002583 0.000023 -0.000054 0.395509 8 H -0.053559 0.002285 -0.002155 0.001822 0.000036 0.399948 9 C -0.010055 0.000082 -0.093725 -0.001543 0.003858 -0.004134 10 H 0.000082 0.000003 0.001115 0.000723 -0.000042 -0.000020 11 C -0.093726 0.001116 0.242270 -0.042368 -0.040750 -0.000474 12 H -0.001543 0.000723 -0.042368 0.002862 -0.001243 0.000323 13 H 0.003858 -0.000042 -0.040751 -0.001243 -0.001217 -0.000046 14 C -0.004133 -0.000020 -0.000474 0.000323 -0.000046 -0.006201 15 H 0.000059 0.000000 -0.000058 0.000000 0.000001 0.000350 16 H 0.000887 0.000083 -0.000032 0.000024 -0.000001 0.000680 7 8 9 10 11 12 1 C -0.050893 -0.053559 -0.010055 0.000082 -0.093726 -0.001543 2 H -0.002194 0.002285 0.000082 0.000003 0.001116 0.000723 3 C 0.002583 -0.002155 -0.093725 0.001115 0.242270 -0.042368 4 H 0.000023 0.001822 -0.001543 0.000723 -0.042368 0.002862 5 H -0.000054 0.000036 0.003858 -0.000042 -0.040750 -0.001243 6 C 0.395509 0.399948 -0.004134 -0.000020 -0.000474 0.000323 7 H 0.471637 -0.021940 0.000059 0.000000 -0.000058 0.000000 8 H -0.021940 0.463446 0.000887 0.000083 -0.000032 0.000024 9 C 0.000059 0.000887 5.301723 0.402356 0.281344 -0.047839 10 H 0.000000 0.000083 0.402356 0.459837 -0.038231 0.002086 11 C -0.000058 -0.000032 0.281344 -0.038231 5.449133 0.391680 12 H 0.000000 0.000024 -0.047839 0.002086 0.391680 0.496850 13 H 0.000001 -0.000001 -0.043151 -0.001963 0.387730 -0.023626 14 C 0.000350 0.000680 0.538300 -0.042355 -0.088242 0.000432 15 H -0.000005 0.000042 -0.050893 -0.002194 0.002583 0.000023 16 H 0.000042 0.000061 -0.053559 0.002285 -0.002155 0.001822 13 14 15 16 1 C 0.003858 -0.004133 0.000059 0.000887 2 H -0.000042 -0.000020 0.000000 0.000083 3 C -0.040751 -0.000474 -0.000058 -0.000032 4 H -0.001243 0.000323 0.000000 0.000024 5 H -0.001217 -0.000046 0.000001 -0.000001 6 C -0.000046 -0.006201 0.000350 0.000680 7 H 0.000001 0.000350 -0.000005 0.000042 8 H -0.000001 0.000680 0.000042 0.000061 9 C -0.043151 0.538300 -0.050893 -0.053559 10 H -0.001963 -0.042355 -0.002194 0.002285 11 C 0.387730 -0.088242 0.002583 -0.002155 12 H -0.023626 0.000432 0.000023 0.001822 13 H 0.501474 0.002663 -0.000054 0.000036 14 C 0.002663 5.195413 0.395508 0.399949 15 H -0.000054 0.395508 0.471639 -0.021941 16 H 0.000036 0.399949 -0.021941 0.463441 Mulliken atomic charges: 1 1 C -0.223709 2 H 0.216233 3 C -0.449819 4 H 0.219795 5 H 0.216333 6 C -0.392146 7 H 0.204940 8 H 0.208373 9 C -0.223710 10 H 0.216233 11 C -0.449819 12 H 0.219794 13 H 0.216333 14 C -0.392147 15 H 0.204940 16 H 0.208376 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007476 3 C -0.013691 6 C 0.021167 9 C -0.007477 11 C -0.013692 14 C 0.021169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 628.2620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1997 Z= 0.0000 Tot= 0.1997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4298 YY= -36.7405 ZZ= -37.2956 XY= -0.0001 XZ= 2.2806 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6078 YY= 2.0815 ZZ= 1.5264 XY= -0.0001 XZ= 2.2806 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4346 ZZZ= -0.0001 XYY= 0.0000 XXY= -1.3603 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.2204 YYZ= -0.0001 XYZ= 0.0747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -493.9262 YYYY= -306.1519 ZZZZ= -89.1869 XXXY= -0.0009 XXXZ= 17.9904 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 3.8951 ZZZY= 0.0002 XXYY= -118.6808 XXZZ= -88.8095 YYZZ= -68.4257 XXYZ= 0.0004 YYXZ= 3.1368 ZZXY= -0.0002 N-N= 2.257589784942D+02 E-N=-9.899335323660D+02 KE= 2.313100879537D+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 -0.001645411 0.000773511 0.000099969 2 1 -0.000047458 0.000162176 -0.000002175 3 6 0.000274536 -0.001020709 0.001160742 4 1 0.000237274 -0.000248681 0.000021978 5 1 0.000193346 -0.000161608 0.000319742 6 6 -0.005934333 0.000510060 0.000343720 7 1 -0.000829080 0.000046031 -0.000087476 8 1 -0.000628158 -0.000061100 0.000011284 9 6 0.001645410 0.000770927 -0.000102394 10 1 0.000046785 0.000161185 0.000001986 11 6 -0.000274475 -0.001020113 -0.001161382 12 1 -0.000237298 -0.000248576 -0.000021494 13 1 -0.000193235 -0.000161248 -0.000319698 14 6 0.005942986 0.000516115 -0.000327486 15 1 0.000829919 0.000044807 0.000088676 16 1 0.000619191 -0.000062777 -0.000025993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005942986 RMS 0.001335820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023473245 RMS 0.005546101 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 --- 0.00230 0.00662 0.00662 0.01726 0.01726 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04287 Eigenvalues --- 0.04287 0.05482 0.05482 0.08969 0.08969 Eigenvalues --- 0.12598 0.12598 0.15972 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21945 0.21945 Eigenvalues --- 0.22007 0.22007 0.26371 0.31567 0.31567 Eigenvalues --- 0.35410 0.35410 0.35513 0.35513 0.36456 Eigenvalues --- 0.36457 0.36784 0.36785 0.36898 0.36901 Eigenvalues --- 0.62925 0.62926 RFO step: Lambda=-1.57383139D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.31790877 RMS(Int)= 0.01324845 Iteration 2 RMS(Cart)= 0.02632431 RMS(Int)= 0.00123615 Iteration 3 RMS(Cart)= 0.00029734 RMS(Int)= 0.00122613 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00122613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03374 0.00004 0.00000 0.00010 0.00010 2.03384 R2 2.84944 0.00312 0.00000 0.00942 0.00942 2.85886 R3 2.48698 -0.00017 0.00000 -0.00027 -0.00027 2.48671 R4 2.04850 0.00002 0.00000 0.00005 0.00005 2.04854 R5 2.05015 -0.00032 0.00000 -0.00087 -0.00087 2.04928 R6 2.95845 0.00855 0.00000 0.03059 0.03059 2.98904 R7 2.02873 0.00037 0.00000 0.00096 0.00096 2.02968 R8 2.02700 -0.00025 0.00000 -0.00066 -0.00066 2.02635 R9 2.03374 0.00004 0.00000 0.00010 0.00010 2.03384 R10 2.84944 0.00312 0.00000 0.00942 0.00942 2.85886 R11 2.48698 -0.00018 0.00000 -0.00027 -0.00027 2.48671 R12 2.04850 0.00002 0.00000 0.00004 0.00004 2.04854 R13 2.05015 -0.00032 0.00000 -0.00087 -0.00087 2.04928 R14 2.02872 0.00037 0.00000 0.00096 0.00096 2.02968 R15 2.02696 -0.00024 0.00000 -0.00061 -0.00061 2.02635 A1 2.02962 -0.00380 0.00000 -0.01496 -0.01606 2.01357 A2 2.09139 -0.00330 0.00000 -0.01142 -0.01253 2.07886 A3 2.15973 0.00730 0.00000 0.03208 0.03098 2.19070 A4 1.92627 -0.00516 0.00000 0.00938 0.00547 1.93174 A5 1.92638 -0.00858 0.00000 -0.05811 -0.05594 1.87044 A6 1.93120 0.02347 0.00000 0.10731 0.10601 2.03721 A7 1.88155 0.00313 0.00000 -0.01205 -0.01250 1.86906 A8 1.89904 -0.00437 0.00000 0.01000 0.00641 1.90545 A9 1.89833 -0.00907 0.00000 -0.05985 -0.05788 1.84045 A10 2.12875 -0.00058 0.00000 -0.00325 -0.00331 2.12544 A11 2.12593 0.00053 0.00000 0.00307 0.00300 2.12893 A12 2.02849 0.00005 0.00000 0.00030 0.00023 2.02872 A13 2.02962 -0.00380 0.00000 -0.01495 -0.01605 2.01357 A14 2.09139 -0.00330 0.00000 -0.01143 -0.01253 2.07886 A15 2.15972 0.00730 0.00000 0.03208 0.03098 2.19070 A16 1.93120 0.02347 0.00000 0.10731 0.10600 2.03721 A17 1.89904 -0.00437 0.00000 0.01000 0.00641 1.90544 A18 1.89833 -0.00907 0.00000 -0.05985 -0.05788 1.84045 A19 1.92627 -0.00516 0.00000 0.00938 0.00547 1.93174 A20 1.92638 -0.00858 0.00000 -0.05811 -0.05594 1.87044 A21 1.88155 0.00313 0.00000 -0.01205 -0.01250 1.86906 A22 2.12875 -0.00058 0.00000 -0.00325 -0.00331 2.12544 A23 2.12594 0.00053 0.00000 0.00306 0.00300 2.12893 A24 2.02848 0.00005 0.00000 0.00030 0.00024 2.02872 D1 2.64090 -0.00290 0.00000 0.01470 0.01416 2.65507 D2 0.56282 0.00190 0.00000 0.06039 0.05987 0.62269 D3 -1.53932 0.00357 0.00000 0.10342 0.10452 -1.43480 D4 -0.57615 0.00000 0.00000 0.10179 0.10122 -0.47493 D5 -2.65424 0.00479 0.00000 0.14748 0.14693 -2.50731 D6 1.52680 0.00646 0.00000 0.19051 0.19158 1.71839 D7 -0.01095 0.00091 0.00000 0.03265 0.03267 0.02171 D8 3.12415 0.00195 0.00000 0.05447 0.05449 -3.10455 D9 -3.07455 -0.00209 0.00000 -0.05731 -0.05732 -3.13187 D10 0.06055 -0.00104 0.00000 -0.03548 -0.03550 0.02505 D11 -1.08248 -0.00638 0.00000 -0.16948 -0.17162 -1.25410 D12 1.03664 -0.00085 0.00000 -0.08383 -0.08432 0.95232 D13 3.08192 -0.00460 0.00000 -0.12601 -0.12658 2.95533 D14 1.03664 -0.00085 0.00000 -0.08383 -0.08432 0.95232 D15 -3.12743 0.00468 0.00000 0.00182 0.00298 -3.12445 D16 -1.08215 0.00093 0.00000 -0.04036 -0.03928 -1.12143 D17 3.08192 -0.00460 0.00000 -0.12600 -0.12658 2.95534 D18 -1.08215 0.00093 0.00000 -0.04036 -0.03928 -1.12143 D19 0.96313 -0.00282 0.00000 -0.08253 -0.08154 0.88158 D20 -1.53930 0.00357 0.00000 0.10341 0.10452 -1.43478 D21 2.64093 -0.00290 0.00000 0.01470 0.01416 2.65509 D22 0.56284 0.00190 0.00000 0.06039 0.05986 0.62271 D23 1.52683 0.00646 0.00000 0.19049 0.19157 1.71840 D24 -0.57613 0.00000 0.00000 0.10178 0.10121 -0.47491 D25 -2.65421 0.00479 0.00000 0.14747 0.14692 -2.50729 D26 -0.01095 0.00091 0.00000 0.03265 0.03266 0.02171 D27 3.12418 0.00195 0.00000 0.05444 0.05446 -3.10455 D28 -3.07455 -0.00209 0.00000 -0.05730 -0.05732 -3.13187 D29 0.06057 -0.00104 0.00000 -0.03551 -0.03552 0.02505 Item Value Threshold Converged? Maximum Force 0.023473 0.000450 NO RMS Force 0.005546 0.000300 NO Maximum Displacement 1.152461 0.001800 NO RMS Displacement 0.320879 0.001200 NO Predicted change in Energy=-1.044675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651832 -0.010527 -0.253779 2 1 0 -2.090477 0.173287 -1.219252 3 6 0 -0.745098 1.083669 0.265131 4 1 0 -0.737291 1.092450 1.349108 5 1 0 -1.166776 2.029001 -0.058176 6 6 0 -1.941048 -1.127725 0.378550 7 1 0 -2.587488 -1.869956 -0.051356 8 1 0 -1.556817 -1.342701 1.356289 9 6 0 1.651833 -0.010528 0.253782 10 1 0 2.090466 0.173282 1.219261 11 6 0 0.745101 1.083666 -0.265134 12 1 0 0.737291 1.092439 -1.349111 13 1 0 1.166780 2.029000 0.058165 14 6 0 1.941056 -1.127721 -0.378550 15 1 0 2.587490 -1.869955 0.051361 16 1 0 1.556833 -1.342694 -1.356294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076260 0.000000 3 C 1.512845 2.200507 0.000000 4 H 2.149929 3.045069 1.084041 0.000000 5 H 2.105521 2.375920 1.084432 1.744143 0.000000 6 C 1.315909 2.065897 2.516629 2.705585 3.279504 7 H 2.091387 2.405378 3.495492 3.763028 4.149739 8 H 2.091896 3.035856 2.781507 2.569364 3.677120 9 C 3.342427 4.025978 2.634896 2.850301 3.493072 10 H 4.025969 4.840107 3.127234 2.976229 3.960450 11 C 2.634896 3.127241 1.581731 2.191652 2.142839 12 H 2.850298 2.976235 2.191651 3.074863 2.483774 13 H 3.493073 3.960454 2.142841 2.483777 2.336454 14 C 3.764643 4.318873 3.538361 3.884264 4.441413 15 H 4.639228 5.260482 4.458221 4.638336 5.413720 16 H 3.644961 3.952195 3.716872 4.302572 4.524542 6 7 8 9 10 6 C 0.000000 7 H 1.074063 0.000000 8 H 1.072297 1.822565 0.000000 9 C 3.764637 4.639226 3.644947 0.000000 10 H 4.318857 5.260470 3.952171 1.076260 0.000000 11 C 3.538358 4.458221 3.716866 1.512844 2.200508 12 H 3.884255 4.638330 4.302561 2.149928 3.045073 13 H 4.441414 5.413722 4.524542 2.105521 2.375927 14 C 3.955241 4.600617 3.910371 1.315908 2.065898 15 H 4.600611 5.175997 4.376770 2.091386 2.405377 16 H 3.910379 4.376787 4.129518 2.091897 3.035857 11 12 13 14 15 11 C 0.000000 12 H 1.084041 0.000000 13 H 1.084432 1.744143 0.000000 14 C 2.516626 2.705577 3.279499 0.000000 15 H 3.495489 3.763022 4.149737 1.074063 0.000000 16 H 2.781503 2.569352 3.677112 1.072298 1.822568 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 -1.631097 0.000143 -0.363981 2 1 0 -2.004009 0.183959 -1.356696 3 6 0 -0.761203 1.094339 0.214569 4 1 0 -0.826106 1.103118 1.296630 5 1 0 -1.160250 2.039671 -0.136287 6 6 0 -1.962066 -1.117056 0.247528 7 1 0 -2.578220 -1.859287 -0.224762 8 1 0 -1.644268 -1.332033 1.248833 9 6 0 1.631094 0.000143 0.363984 10 1 0 2.003994 0.183952 1.356705 11 6 0 0.761201 1.094337 -0.214568 12 1 0 0.826102 1.103111 -1.296630 13 1 0 1.160250 2.039672 0.136282 14 6 0 1.962071 -1.117049 -0.247531 15 1 0 2.578221 -1.859283 0.224762 16 1 0 1.644281 -1.332020 -1.248840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2493995 2.3255118 1.7964287 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 217.7232851974 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) = -231.686765036 A.U. after 12 cycles Convg = 0.7393D-08 -V/T = 2.0020 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 0.006804356 -0.001686614 -0.002152778 2 1 0.002192112 -0.000786449 -0.001485294 3 6 0.004747526 0.001695588 0.000195986 4 1 0.001247469 -0.002259023 0.000147967 5 1 -0.000105648 0.002327872 0.002068041 6 6 -0.000972184 0.000821481 0.000733839 7 1 -0.000223784 0.000654932 0.000234525 8 1 0.001935599 -0.000767659 0.000735365 9 6 -0.006804985 -0.001686060 0.002152331 10 1 -0.002191962 -0.000786389 0.001485328 11 6 -0.004747602 0.001695691 -0.000195932 12 1 -0.001247285 -0.002258991 -0.000147927 13 1 0.000105512 0.002327766 -0.002067944 14 6 0.000972264 0.000820277 -0.000733723 15 1 0.000223723 0.000655034 -0.000235044 16 1 -0.001935111 -0.000767457 -0.000734740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804985 RMS 0.002148813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016813599 RMS 0.004107259 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-1.04D-02 R= 1.56D-01 Trust test= 1.56D-01 RLast= 5.56D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00662 0.00721 0.01718 0.01800 Eigenvalues --- 0.03187 0.03199 0.03200 0.03206 0.03623 Eigenvalues --- 0.04380 0.05416 0.05591 0.09912 0.09931 Eigenvalues --- 0.13245 0.13261 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21891 0.22000 Eigenvalues --- 0.22057 0.24749 0.30869 0.31567 0.34389 Eigenvalues --- 0.35410 0.35512 0.35513 0.35739 0.36457 Eigenvalues --- 0.36464 0.36784 0.36790 0.36899 0.37170 Eigenvalues --- 0.62925 0.62926 RFO step: Lambda=-7.56257757D-04 EMin= 2.47357416D-03 Quartic linear search produced a step of -0.48893. Iteration 1 RMS(Cart)= 0.17271044 RMS(Int)= 0.00582912 Iteration 2 RMS(Cart)= 0.01320540 RMS(Int)= 0.00040352 Iteration 3 RMS(Cart)= 0.00010298 RMS(Int)= 0.00040055 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 0.00030 -0.00005 0.00048 0.00044 2.03427 R2 2.85886 -0.00390 -0.00461 -0.00108 -0.00568 2.85318 R3 2.48671 0.00005 0.00013 -0.00011 0.00002 2.48673 R4 2.04854 0.00014 -0.00002 0.00023 0.00020 2.04874 R5 2.04928 0.00145 0.00043 0.00162 0.00204 2.05132 R6 2.98904 -0.01456 -0.01495 -0.01136 -0.02632 2.96272 R7 2.02968 -0.00041 -0.00047 -0.00004 -0.00051 2.02918 R8 2.02635 0.00152 0.00032 0.00174 0.00206 2.02841 R9 2.03384 0.00030 -0.00005 0.00048 0.00044 2.03427 R10 2.85886 -0.00390 -0.00461 -0.00108 -0.00568 2.85318 R11 2.48671 0.00006 0.00013 -0.00011 0.00002 2.48673 R12 2.04854 0.00014 -0.00002 0.00022 0.00020 2.04874 R13 2.04928 0.00145 0.00043 0.00162 0.00204 2.05132 R14 2.02968 -0.00041 -0.00047 -0.00004 -0.00051 2.02918 R15 2.02635 0.00152 0.00030 0.00176 0.00206 2.02841 A1 2.01357 0.00109 0.00785 -0.00705 0.00111 2.01468 A2 2.07886 0.00194 0.00613 -0.00275 0.00368 2.08254 A3 2.19070 -0.00303 -0.01515 0.00977 -0.00507 2.18564 A4 1.93174 0.00438 -0.00267 -0.00433 -0.00573 1.92601 A5 1.87044 0.00641 0.02735 -0.00121 0.02536 1.89580 A6 2.03721 -0.01681 -0.05183 0.01503 -0.03647 2.00073 A7 1.86906 -0.00203 0.00611 0.00225 0.00860 1.87766 A8 1.90545 0.00436 -0.00313 -0.00188 -0.00386 1.90158 A9 1.84045 0.00468 0.02830 -0.01096 0.01670 1.85716 A10 2.12544 -0.00010 0.00162 -0.00208 -0.00046 2.12498 A11 2.12893 -0.00021 -0.00147 0.00096 -0.00051 2.12842 A12 2.02872 0.00032 -0.00011 0.00118 0.00106 2.02978 A13 2.01357 0.00109 0.00785 -0.00705 0.00111 2.01468 A14 2.07886 0.00194 0.00613 -0.00276 0.00368 2.08254 A15 2.19070 -0.00302 -0.01515 0.00978 -0.00507 2.18563 A16 2.03721 -0.01681 -0.05183 0.01503 -0.03647 2.00073 A17 1.90544 0.00436 -0.00313 -0.00188 -0.00386 1.90158 A18 1.84045 0.00468 0.02830 -0.01096 0.01670 1.85716 A19 1.93174 0.00438 -0.00267 -0.00433 -0.00573 1.92601 A20 1.87044 0.00641 0.02735 -0.00121 0.02536 1.89580 A21 1.86906 -0.00203 0.00611 0.00225 0.00860 1.87766 A22 2.12544 -0.00010 0.00162 -0.00207 -0.00046 2.12498 A23 2.12893 -0.00021 -0.00146 0.00095 -0.00051 2.12842 A24 2.02872 0.00032 -0.00012 0.00118 0.00106 2.02978 D1 2.65507 0.00330 -0.00692 0.00230 -0.00448 2.65059 D2 0.62269 -0.00029 -0.02927 0.00261 -0.02650 0.59619 D3 -1.43480 -0.00062 -0.05110 0.00825 -0.04321 -1.47801 D4 -0.47493 0.00268 -0.04949 0.00508 -0.04423 -0.51916 D5 -2.50731 -0.00092 -0.07184 0.00540 -0.06625 -2.57356 D6 1.71839 -0.00124 -0.09367 0.01103 -0.08296 1.63543 D7 0.02171 -0.00081 -0.01597 -0.01100 -0.02699 -0.00528 D8 -3.10455 -0.00168 -0.02664 -0.01617 -0.04284 3.13580 D9 -3.13187 -0.00017 0.02803 -0.01390 0.01416 -3.11771 D10 0.02505 -0.00104 0.01736 -0.01907 -0.00169 0.02337 D11 -1.25410 0.00353 0.08391 0.13234 0.21705 -1.03705 D12 0.95232 -0.00009 0.04123 0.13680 0.17824 1.13056 D13 2.95533 0.00197 0.06189 0.13293 0.19501 -3.13284 D14 0.95232 -0.00009 0.04123 0.13680 0.17824 1.13056 D15 -3.12445 -0.00371 -0.00146 0.14126 0.13943 -2.98502 D16 -1.12143 -0.00165 0.01921 0.13739 0.15620 -0.96524 D17 2.95534 0.00197 0.06189 0.13293 0.19501 -3.13284 D18 -1.12143 -0.00165 0.01921 0.13739 0.15620 -0.96524 D19 0.88158 0.00041 0.03987 0.13352 0.17297 1.05455 D20 -1.43478 -0.00062 -0.05110 0.00825 -0.04321 -1.47799 D21 2.65509 0.00330 -0.00692 0.00230 -0.00448 2.65061 D22 0.62271 -0.00029 -0.02927 0.00262 -0.02650 0.59621 D23 1.71840 -0.00124 -0.09366 0.01103 -0.08295 1.63545 D24 -0.47491 0.00268 -0.04949 0.00508 -0.04422 -0.51914 D25 -2.50729 -0.00092 -0.07183 0.00540 -0.06624 -2.57353 D26 0.02171 -0.00081 -0.01597 -0.01100 -0.02700 -0.00528 D27 -3.10455 -0.00168 -0.02663 -0.01618 -0.04283 3.13580 D28 -3.13187 -0.00017 0.02802 -0.01390 0.01415 -3.11772 D29 0.02505 -0.00104 0.01737 -0.01908 -0.00168 0.02337 Item Value Threshold Converged? Maximum Force 0.016814 0.000450 NO RMS Force 0.004107 0.000300 NO Maximum Displacement 0.542021 0.001800 NO RMS Displacement 0.175492 0.001200 NO Predicted change in Energy=-5.021182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545816 -0.042535 -0.265131 2 1 0 -1.946071 0.039604 -1.261063 3 6 0 -0.753653 1.149491 0.215660 4 1 0 -0.810951 1.229686 1.295319 5 1 0 -1.192585 2.049370 -0.203736 6 6 0 -1.744478 -1.148305 0.420037 7 1 0 -2.300662 -1.972321 0.014214 8 1 0 -1.360146 -1.277482 1.413900 9 6 0 1.545811 -0.042540 0.265135 10 1 0 1.946050 0.039595 1.261074 11 6 0 0.753654 1.149486 -0.215664 12 1 0 0.810951 1.229672 -1.295324 13 1 0 1.192590 2.049367 0.203725 14 6 0 1.744488 -1.148304 -0.420036 15 1 0 2.300668 -1.972321 -0.014209 16 1 0 1.360173 -1.277475 -1.413909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076490 0.000000 3 C 1.509837 2.198731 0.000000 4 H 2.143264 3.039717 1.084149 0.000000 5 H 2.122407 2.392664 1.085512 1.750627 0.000000 6 C 1.315921 2.068300 2.510651 2.700451 3.304361 7 H 2.090909 2.408300 3.489918 3.756770 4.177240 8 H 2.092538 3.038660 2.773772 2.569352 3.703076 9 C 3.136773 3.811728 2.590545 2.869524 3.477750 10 H 3.811715 4.637863 3.100509 3.003089 4.004484 11 C 2.590545 3.100518 1.567805 2.176577 2.144243 12 H 2.869523 3.003100 2.176577 3.056468 2.424381 13 H 3.477750 4.004490 2.144243 2.424383 2.419728 14 C 3.474597 3.967200 3.453213 3.889416 4.347218 15 H 4.310740 4.861818 4.373491 4.652944 5.330360 16 H 3.359991 3.562206 3.607481 4.282471 4.364515 6 7 8 9 10 6 C 0.000000 7 H 1.073795 0.000000 8 H 1.073388 1.823868 0.000000 9 C 3.474581 4.310728 3.359960 0.000000 10 H 3.967171 4.861793 3.562159 1.076490 0.000000 11 C 3.453204 4.373485 3.607464 1.509837 2.198732 12 H 3.889403 4.652933 4.282450 2.143263 3.039721 13 H 4.347213 5.330356 4.364505 2.122407 2.392671 14 C 3.588678 4.151002 3.608152 1.315921 2.068300 15 H 4.150998 4.601418 3.990470 2.090908 2.408299 16 H 3.608172 3.990497 3.923855 2.092539 3.038661 11 12 13 14 15 11 C 0.000000 12 H 1.084149 0.000000 13 H 1.085513 1.750627 0.000000 14 C 2.510650 2.700443 3.304356 0.000000 15 H 3.489916 3.756764 4.177237 1.073795 0.000000 16 H 2.773770 2.569338 3.703067 1.073390 1.823870 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 -1.521143 -0.034746 -0.382057 2 1 0 -1.844408 0.047394 -1.405573 3 6 0 -0.767891 1.157282 0.157654 4 1 0 -0.907227 1.237475 1.229817 5 1 0 -1.173620 2.057161 -0.293942 6 6 0 -1.771392 -1.140518 0.285994 7 1 0 -2.295060 -1.964535 -0.160999 8 1 0 -1.463845 -1.269696 1.306234 9 6 0 1.521136 -0.034740 0.382061 10 1 0 1.844384 0.047394 1.405582 11 6 0 0.767880 1.157284 -0.157654 12 1 0 0.907215 1.237473 -1.229817 13 1 0 1.173607 2.057166 0.293939 14 6 0 1.771409 -1.140502 -0.285997 15 1 0 2.295078 -1.964518 0.160997 16 1 0 1.463881 -1.269672 -1.306246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9162787 2.6884612 1.9644425 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 221.0978331404 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) = -231.687773718 A.U. after 11 cycles Convg = 0.2550D-08 -V/T = 2.0019 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 0.003512394 -0.000371348 -0.003269740 2 1 0.000412043 -0.000416190 -0.000405578 3 6 0.001330681 -0.000066550 0.002049965 4 1 0.000581015 -0.001371328 0.000299151 5 1 -0.000635912 0.000877595 0.002339987 6 6 -0.001396129 0.001112114 0.000520950 7 1 -0.000047180 0.000240446 0.000102331 8 1 0.000326282 -0.000004706 0.000388797 9 6 -0.003512566 -0.000370713 0.003269384 10 1 -0.000412094 -0.000416170 0.000405755 11 6 -0.001330732 -0.000066549 -0.002049845 12 1 -0.000580905 -0.001371328 -0.000299147 13 1 0.000635870 0.000877496 -0.002339909 14 6 0.001396066 0.001111309 -0.000522064 15 1 0.000046985 0.000240572 -0.000102640 16 1 -0.000325817 -0.000004651 -0.000387395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512566 RMS 0.001329034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004877540 RMS 0.001246786 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= -1.01D-03 DEPred=-5.02D-05 R= 2.01D+01 SS= 1.41D+00 RLast= 5.72D-01 DXNew= 5.0454D-01 1.7172D+00 Trust test= 2.01D+01 RLast= 5.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00659 0.00662 0.01721 0.01762 Eigenvalues --- 0.03195 0.03199 0.03199 0.03224 0.03872 Eigenvalues --- 0.04347 0.05439 0.05522 0.09568 0.09660 Eigenvalues --- 0.13023 0.13083 0.15993 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.21638 0.22001 Eigenvalues --- 0.22029 0.22856 0.27916 0.31567 0.31736 Eigenvalues --- 0.35410 0.35484 0.35513 0.35518 0.36453 Eigenvalues --- 0.36457 0.36783 0.36784 0.36895 0.36900 Eigenvalues --- 0.62925 0.62939 RFO step: Lambda=-2.53299432D-03 EMin= 2.98679353D-03 Quartic linear search produced a step of -0.25539. Iteration 1 RMS(Cart)= 0.09340398 RMS(Int)= 0.00391791 Iteration 2 RMS(Cart)= 0.00920041 RMS(Int)= 0.00003238 Iteration 3 RMS(Cart)= 0.00003313 RMS(Int)= 0.00002910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03427 0.00019 -0.00011 0.00050 0.00038 2.03466 R2 2.85318 -0.00107 0.00145 -0.00556 -0.00411 2.84907 R3 2.48673 -0.00044 -0.00001 -0.00047 -0.00048 2.48625 R4 2.04874 0.00017 -0.00005 0.00040 0.00035 2.04909 R5 2.05132 0.00008 -0.00052 0.00088 0.00036 2.05168 R6 2.96272 -0.00337 0.00672 -0.02152 -0.01480 2.94792 R7 2.02918 -0.00020 0.00013 -0.00069 -0.00056 2.02861 R8 2.02841 0.00048 -0.00053 0.00165 0.00112 2.02953 R9 2.03427 0.00019 -0.00011 0.00050 0.00039 2.03466 R10 2.85318 -0.00107 0.00145 -0.00556 -0.00411 2.84907 R11 2.48673 -0.00044 -0.00001 -0.00047 -0.00047 2.48626 R12 2.04874 0.00017 -0.00005 0.00040 0.00035 2.04909 R13 2.05132 0.00008 -0.00052 0.00088 0.00036 2.05168 R14 2.02918 -0.00020 0.00013 -0.00069 -0.00057 2.02861 R15 2.02841 0.00048 -0.00053 0.00164 0.00111 2.02952 A1 2.01468 0.00084 -0.00028 0.00594 0.00565 2.02033 A2 2.08254 0.00049 -0.00094 0.00467 0.00373 2.08626 A3 2.18564 -0.00132 0.00129 -0.01035 -0.00906 2.17657 A4 1.92601 0.00167 0.00146 0.00461 0.00610 1.93211 A5 1.89580 0.00117 -0.00648 0.01731 0.01088 1.90668 A6 2.00073 -0.00488 0.00931 -0.04246 -0.03308 1.96765 A7 1.87766 -0.00095 -0.00220 0.00123 -0.00106 1.87659 A8 1.90158 0.00137 0.00099 0.00333 0.00435 1.90594 A9 1.85716 0.00178 -0.00427 0.01885 0.01458 1.87174 A10 2.12498 0.00002 0.00012 0.00040 0.00053 2.12551 A11 2.12842 -0.00012 0.00013 -0.00115 -0.00101 2.12741 A12 2.02978 0.00011 -0.00027 0.00074 0.00048 2.03026 A13 2.01468 0.00084 -0.00028 0.00594 0.00565 2.02033 A14 2.08254 0.00049 -0.00094 0.00467 0.00373 2.08626 A15 2.18563 -0.00132 0.00129 -0.01035 -0.00906 2.17657 A16 2.00073 -0.00488 0.00931 -0.04246 -0.03308 1.96765 A17 1.90158 0.00137 0.00099 0.00333 0.00436 1.90594 A18 1.85716 0.00178 -0.00427 0.01885 0.01458 1.87174 A19 1.92601 0.00167 0.00146 0.00461 0.00610 1.93211 A20 1.89580 0.00117 -0.00648 0.01731 0.01088 1.90668 A21 1.87766 -0.00095 -0.00220 0.00123 -0.00106 1.87659 A22 2.12498 0.00002 0.00012 0.00041 0.00053 2.12551 A23 2.12842 -0.00012 0.00013 -0.00115 -0.00101 2.12741 A24 2.02978 0.00011 -0.00027 0.00074 0.00048 2.03026 D1 2.65059 0.00085 0.00114 0.08357 0.08475 2.73533 D2 0.59619 0.00034 0.00677 0.06911 0.07587 0.67206 D3 -1.47801 0.00035 0.01104 0.05992 0.07093 -1.40709 D4 -0.51916 0.00139 0.01130 0.09497 0.10631 -0.41286 D5 -2.57356 0.00089 0.01692 0.08052 0.09743 -2.47613 D6 1.63543 0.00090 0.02119 0.07133 0.09249 1.72791 D7 -0.00528 0.00014 0.00689 0.00154 0.00844 0.00316 D8 3.13580 0.00017 0.01094 -0.00347 0.00747 -3.13991 D9 -3.11771 -0.00043 -0.00362 -0.01028 -0.01390 -3.13161 D10 0.02337 -0.00040 0.00043 -0.01529 -0.01486 0.00851 D11 -1.03705 -0.00088 -0.05543 -0.11166 -0.16713 -1.20418 D12 1.13056 -0.00114 -0.04552 -0.13382 -0.17938 0.95118 D13 -3.13284 -0.00064 -0.04980 -0.12089 -0.17067 2.97967 D14 1.13056 -0.00114 -0.04552 -0.13382 -0.17938 0.95118 D15 -2.98502 -0.00140 -0.03561 -0.15598 -0.19163 3.10653 D16 -0.96524 -0.00090 -0.03989 -0.14305 -0.18292 -1.14816 D17 -3.13284 -0.00064 -0.04980 -0.12089 -0.17067 2.97967 D18 -0.96524 -0.00090 -0.03989 -0.14305 -0.18292 -1.14816 D19 1.05455 -0.00041 -0.04417 -0.13011 -0.17421 0.88034 D20 -1.47799 0.00035 0.01103 0.05992 0.07092 -1.40707 D21 2.65061 0.00085 0.00114 0.08356 0.08474 2.73535 D22 0.59621 0.00034 0.00677 0.06910 0.07586 0.67208 D23 1.63545 0.00090 0.02119 0.07132 0.09248 1.72793 D24 -0.51914 0.00139 0.01129 0.09497 0.10630 -0.41284 D25 -2.57353 0.00089 0.01692 0.08051 0.09742 -2.47611 D26 -0.00528 0.00014 0.00689 0.00154 0.00844 0.00316 D27 3.13580 0.00017 0.01094 -0.00347 0.00747 -3.13991 D28 -3.11772 -0.00043 -0.00361 -0.01028 -0.01390 -3.13161 D29 0.02337 -0.00040 0.00043 -0.01529 -0.01486 0.00851 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.314978 0.001800 NO RMS Displacement 0.095775 0.001200 NO Predicted change in Energy=-1.941908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550193 -0.017414 -0.272279 2 1 0 -1.949334 0.118483 -1.262979 3 6 0 -0.732660 1.128563 0.267559 4 1 0 -0.716446 1.110617 1.351621 5 1 0 -1.186514 2.066633 -0.037057 6 6 0 -1.788316 -1.137941 0.374794 7 1 0 -2.370634 -1.928583 -0.059010 8 1 0 -1.410258 -1.312853 1.364700 9 6 0 1.550190 -0.017418 0.272281 10 1 0 1.949317 0.118477 1.262988 11 6 0 0.732660 1.128559 -0.267563 12 1 0 0.716446 1.110607 -1.351625 13 1 0 1.186517 2.066629 0.037048 14 6 0 1.788325 -1.137941 -0.374794 15 1 0 2.370639 -1.928583 0.059013 16 1 0 1.410282 -1.312849 -1.364703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076694 0.000000 3 C 1.507664 2.200706 0.000000 4 H 2.145842 3.056220 1.084332 0.000000 5 H 2.128578 2.424885 1.085702 1.750245 0.000000 6 C 1.315669 2.070466 2.502589 2.675651 3.286500 7 H 2.090734 2.411952 3.483640 3.736704 4.167058 8 H 2.092234 3.040399 2.761045 2.520864 3.665502 9 C 3.147844 3.823894 2.554349 2.752285 3.453767 10 H 3.823883 4.645427 3.033835 2.845784 3.913932 11 C 2.554349 3.033843 1.559974 2.173013 2.148568 12 H 2.752285 2.845795 2.173013 3.059529 2.502665 13 H 3.453767 3.913938 2.148568 2.502664 2.374188 14 C 3.523037 4.041976 3.450365 3.782909 4.385547 15 H 4.374385 4.959870 4.361203 4.520803 5.350169 16 H 3.411152 3.653229 3.635515 4.215991 4.463954 6 7 8 9 10 6 C 0.000000 7 H 1.073496 0.000000 8 H 1.073981 1.824389 0.000000 9 C 3.523025 4.374376 3.411127 0.000000 10 H 4.041952 4.959850 3.653190 1.076694 0.000000 11 C 3.450358 4.361198 3.635502 1.507663 2.200705 12 H 3.782899 4.520795 4.215975 2.145842 3.056221 13 H 4.385542 5.350165 4.463945 2.128578 2.424889 14 C 3.654346 4.245206 3.645184 1.315670 2.070467 15 H 4.245202 4.742742 4.047113 2.090735 2.411954 16 H 3.645199 4.047134 3.924932 2.092231 3.040397 11 12 13 14 15 11 C 0.000000 12 H 1.084332 0.000000 13 H 1.085702 1.750245 0.000000 14 C 2.502588 2.675647 3.286496 0.000000 15 H 3.483639 3.736700 4.167055 1.073496 0.000000 16 H 2.761044 2.520856 3.665494 1.073978 1.824386 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 -1.528455 -0.012789 -0.375584 2 1 0 -1.860286 0.123109 -1.390812 3 6 0 -0.748952 1.133190 0.217845 4 1 0 -0.805445 1.115242 1.300555 5 1 0 -1.181368 2.071259 -0.116509 6 6 0 -1.809416 -1.133317 0.254069 7 1 0 -2.361341 -1.923960 -0.217796 8 1 0 -1.498566 -1.308230 1.267091 9 6 0 1.528449 -0.012784 0.375586 10 1 0 1.860266 0.123111 1.390820 11 6 0 0.748944 1.133192 -0.217845 12 1 0 0.805437 1.115241 -1.300555 13 1 0 1.181357 2.071262 0.116507 14 6 0 1.809429 -1.133305 -0.254072 15 1 0 2.361355 -1.923946 0.217795 16 1 0 1.498597 -1.308212 -1.267096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0295049 2.6361699 1.9534260 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 221.2672194586 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) = -231.689881324 A.U. after 10 cycles Convg = 0.6754D-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 -0.000334975 0.000254590 0.000582548 2 1 0.001185180 -0.000220809 -0.000441877 3 6 0.001053795 0.001302594 -0.000112921 4 1 0.000227290 -0.001193601 -0.000098061 5 1 -0.001124847 -0.000000543 0.001139691 6 6 -0.001025110 -0.000072722 0.000068860 7 1 0.000160434 -0.000197758 -0.000065860 8 1 -0.000016645 0.000128203 -0.000011902 9 6 0.000335010 0.000254054 -0.000582849 10 1 -0.001185154 -0.000220913 0.000441795 11 6 -0.001053831 0.001302685 0.000112777 12 1 -0.000227278 -0.001193534 0.000098133 13 1 0.001124874 -0.000000513 -0.001139675 14 6 0.001025871 -0.000071715 -0.000066371 15 1 -0.000160268 -0.000197883 0.000066052 16 1 0.000015655 0.000127864 0.000009662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302685 RMS 0.000651365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001103460 RMS 0.000487555 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 2 3 4 DE= -2.11D-03 DEPred=-1.94D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 6.19D-01 DXNew= 8.4853D-01 1.8584D+00 Trust test= 1.09D+00 RLast= 6.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00484 0.00662 0.01719 0.01852 Eigenvalues --- 0.03199 0.03199 0.03207 0.03248 0.04056 Eigenvalues --- 0.04464 0.05461 0.05498 0.09285 0.09419 Eigenvalues --- 0.12794 0.12829 0.15978 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.21551 0.21984 Eigenvalues --- 0.22000 0.22794 0.29254 0.31567 0.32196 Eigenvalues --- 0.35410 0.35476 0.35513 0.35518 0.36457 Eigenvalues --- 0.36461 0.36784 0.36794 0.36899 0.36952 Eigenvalues --- 0.62925 0.62973 RFO step: Lambda=-7.88976833D-04 EMin= 3.08713594D-03 Quartic linear search produced a step of 0.63652. Iteration 1 RMS(Cart)= 0.08516860 RMS(Int)= 0.00252130 Iteration 2 RMS(Cart)= 0.00439350 RMS(Int)= 0.00011846 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00011839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03466 -0.00006 0.00025 -0.00044 -0.00019 2.03446 R2 2.84907 0.00005 -0.00261 0.00080 -0.00181 2.84726 R3 2.48625 0.00028 -0.00030 0.00095 0.00065 2.48690 R4 2.04909 -0.00007 0.00022 -0.00049 -0.00027 2.04882 R5 2.05168 0.00015 0.00023 0.00070 0.00092 2.05260 R6 2.94792 0.00025 -0.00942 0.00362 -0.00580 2.94212 R7 2.02861 0.00009 -0.00036 0.00049 0.00013 2.02875 R8 2.02953 -0.00004 0.00071 -0.00052 0.00019 2.02972 R9 2.03466 -0.00006 0.00025 -0.00044 -0.00019 2.03446 R10 2.84907 0.00005 -0.00261 0.00080 -0.00181 2.84726 R11 2.48626 0.00028 -0.00030 0.00095 0.00065 2.48690 R12 2.04909 -0.00007 0.00022 -0.00049 -0.00027 2.04882 R13 2.05168 0.00015 0.00023 0.00070 0.00092 2.05260 R14 2.02861 0.00009 -0.00036 0.00049 0.00013 2.02874 R15 2.02952 -0.00004 0.00071 -0.00051 0.00020 2.02972 A1 2.02033 -0.00075 0.00360 -0.00688 -0.00340 2.01693 A2 2.08626 -0.00009 0.00237 0.00026 0.00252 2.08878 A3 2.17657 0.00084 -0.00577 0.00641 0.00052 2.17710 A4 1.93211 0.00006 0.00388 -0.00820 -0.00453 1.92758 A5 1.90668 -0.00025 0.00693 -0.00309 0.00414 1.91082 A6 1.96765 -0.00107 -0.02106 -0.00642 -0.02749 1.94016 A7 1.87659 -0.00022 -0.00068 0.00203 0.00115 1.87774 A8 1.90594 0.00043 0.00277 0.00133 0.00374 1.90968 A9 1.87174 0.00110 0.00928 0.01546 0.02479 1.89653 A10 2.12551 0.00017 0.00034 0.00178 0.00210 2.12762 A11 2.12741 -0.00020 -0.00064 -0.00181 -0.00246 2.12495 A12 2.03026 0.00002 0.00030 0.00002 0.00031 2.03057 A13 2.02033 -0.00075 0.00360 -0.00688 -0.00340 2.01693 A14 2.08626 -0.00009 0.00237 0.00026 0.00252 2.08878 A15 2.17657 0.00084 -0.00577 0.00641 0.00052 2.17710 A16 1.96765 -0.00107 -0.02106 -0.00642 -0.02750 1.94016 A17 1.90594 0.00043 0.00277 0.00133 0.00374 1.90968 A18 1.87174 0.00110 0.00928 0.01546 0.02479 1.89653 A19 1.93211 0.00006 0.00388 -0.00819 -0.00453 1.92758 A20 1.90668 -0.00025 0.00693 -0.00309 0.00414 1.91082 A21 1.87659 -0.00022 -0.00068 0.00203 0.00115 1.87774 A22 2.12551 0.00017 0.00034 0.00178 0.00210 2.12761 A23 2.12741 -0.00020 -0.00064 -0.00181 -0.00246 2.12495 A24 2.03026 0.00002 0.00030 0.00002 0.00031 2.03057 D1 2.73533 0.00068 0.05394 0.10379 0.15763 2.89296 D2 0.67206 0.00106 0.04829 0.10811 0.15639 0.82845 D3 -1.40709 0.00052 0.04515 0.09485 0.14005 -1.26703 D4 -0.41286 0.00043 0.06766 0.06684 0.13443 -0.27842 D5 -2.47613 0.00081 0.06201 0.07116 0.13319 -2.34294 D6 1.72791 0.00027 0.05887 0.05790 0.11686 1.84477 D7 0.00316 0.00007 0.00537 -0.00748 -0.00213 0.00102 D8 -3.13991 -0.00008 0.00476 -0.01637 -0.01164 3.13164 D9 -3.13161 0.00034 -0.00885 0.03079 0.02197 -3.10964 D10 0.00851 0.00018 -0.00946 0.02190 0.01247 0.02098 D11 -1.20418 -0.00025 -0.10638 0.01247 -0.09413 -1.29831 D12 0.95118 -0.00060 -0.11418 -0.00157 -0.11589 0.83529 D13 2.97967 -0.00003 -0.10863 0.00987 -0.09873 2.88094 D14 0.95118 -0.00060 -0.11418 -0.00157 -0.11589 0.83529 D15 3.10653 -0.00094 -0.12198 -0.01561 -0.13764 2.96889 D16 -1.14816 -0.00037 -0.11643 -0.00417 -0.12049 -1.26865 D17 2.97967 -0.00003 -0.10863 0.00987 -0.09873 2.88094 D18 -1.14816 -0.00037 -0.11643 -0.00417 -0.12049 -1.26865 D19 0.88034 0.00019 -0.11089 0.00728 -0.10333 0.77700 D20 -1.40707 0.00052 0.04514 0.09484 0.14004 -1.26702 D21 2.73535 0.00068 0.05394 0.10378 0.15762 2.89297 D22 0.67208 0.00106 0.04829 0.10810 0.15638 0.82845 D23 1.72793 0.00027 0.05887 0.05789 0.11685 1.84478 D24 -0.41284 0.00043 0.06766 0.06683 0.13442 -0.27841 D25 -2.47611 0.00081 0.06201 0.07115 0.13318 -2.34293 D26 0.00316 0.00007 0.00537 -0.00748 -0.00213 0.00102 D27 -3.13991 -0.00008 0.00476 -0.01637 -0.01164 3.13164 D28 -3.13161 0.00034 -0.00884 0.03079 0.02197 -3.10964 D29 0.00851 0.00018 -0.00946 0.02190 0.01247 0.02097 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.267804 0.001800 NO RMS Displacement 0.086934 0.001200 NO Predicted change in Energy=-9.505497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549888 -0.008367 -0.260893 2 1 0 -1.873246 0.123237 -1.279309 3 6 0 -0.715726 1.110920 0.306139 4 1 0 -0.646475 1.022734 1.384514 5 1 0 -1.188604 2.063307 0.084426 6 6 0 -1.864669 -1.110669 0.385428 7 1 0 -2.438901 -1.893116 -0.073460 8 1 0 -1.551974 -1.280548 1.398847 9 6 0 1.549888 -0.008368 0.260893 10 1 0 1.873239 0.123236 1.279311 11 6 0 0.715727 1.110918 -0.306143 12 1 0 0.646476 1.022729 -1.384517 13 1 0 1.188607 2.063305 -0.084432 14 6 0 1.864675 -1.110669 -0.385427 15 1 0 2.438907 -1.893114 0.073463 16 1 0 1.551987 -1.280547 -1.398847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076592 0.000000 3 C 1.506704 2.197502 0.000000 4 H 2.141655 3.067574 1.084188 0.000000 5 H 2.131104 2.468274 1.086191 1.751263 0.000000 6 C 1.316012 2.072184 2.502362 2.652090 3.259108 7 H 2.092309 2.416551 3.483915 3.720304 4.152283 8 H 2.091217 3.040781 2.759065 2.474922 3.611246 9 C 3.143385 3.755980 2.527421 2.673893 3.438359 10 H 3.755975 4.536815 2.936890 2.677522 3.816610 11 C 2.527421 2.936894 1.556903 2.172945 2.164732 12 H 2.673893 2.677528 2.172945 3.056019 2.570626 13 H 3.438360 3.816613 2.164732 2.570625 2.383201 14 C 3.590240 4.036534 3.474506 3.740318 4.429153 15 H 4.424314 4.948770 4.362347 4.443040 5.367702 16 H 3.540482 3.703664 3.710609 4.229118 4.570810 6 7 8 9 10 6 C 0.000000 7 H 1.073566 0.000000 8 H 1.074084 1.824710 0.000000 9 C 3.590233 4.424308 3.540470 0.000000 10 H 4.036522 4.948759 3.703644 1.076592 0.000000 11 C 3.474502 4.362343 3.710602 1.506703 2.197502 12 H 3.740313 4.443037 4.229111 2.141655 3.067575 13 H 4.429150 5.367700 4.570804 2.131103 2.468276 14 C 3.808179 4.385239 3.858236 1.316012 2.072184 15 H 4.385238 4.880020 4.249590 2.092308 2.416551 16 H 3.858243 4.249598 4.178716 2.091216 3.040780 11 12 13 14 15 11 C 0.000000 12 H 1.084188 0.000000 13 H 1.086191 1.751263 0.000000 14 C 2.502362 2.652089 3.259106 0.000000 15 H 3.483915 3.720303 4.152280 1.073566 0.000000 16 H 2.759065 2.474922 3.611243 1.074082 1.824709 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 -1.522499 -0.007799 -0.390154 2 1 0 -1.759172 0.123806 -1.432131 3 6 0 -0.738913 1.111488 0.244942 4 1 0 -0.760486 1.023301 1.325322 5 1 0 -1.191500 2.063874 -0.015706 6 6 0 -1.890454 -1.110103 0.227441 7 1 0 -2.424111 -1.892550 -0.278058 8 1 0 -1.663986 -1.279982 1.263544 9 6 0 1.522496 -0.007797 0.390155 10 1 0 1.759162 0.123805 1.432134 11 6 0 0.738909 1.111489 -0.244941 12 1 0 0.760482 1.023301 -1.325321 13 1 0 1.191495 2.063875 0.015706 14 6 0 1.890460 -1.110097 -0.227443 15 1 0 2.424119 -1.892542 0.278058 16 1 0 1.664000 -1.279974 -1.263546 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1643309 2.5321875 1.9239734 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 220.9096295022 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) = -231.690834265 A.U. after 11 cycles Convg = 0.6256D-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 -0.000465917 -0.001490717 0.001331301 2 1 0.000302569 0.000141290 -0.000225095 3 6 -0.000503059 0.001221607 -0.000854657 4 1 0.000115634 -0.000201612 0.000027473 5 1 -0.000031487 -0.000171562 0.000063507 6 6 -0.000274428 0.000293317 -0.000542311 7 1 -0.000253678 0.000210214 0.000111756 8 1 -0.000124073 -0.000002553 0.000089034 9 6 0.000465969 -0.001490873 -0.001331377 10 1 -0.000302526 0.000141251 0.000225022 11 6 0.000503021 0.001221657 0.000854612 12 1 -0.000115628 -0.000201606 -0.000027448 13 1 0.000031475 -0.000171548 -0.000063510 14 6 0.000274661 0.000293689 0.000543451 15 1 0.000253734 0.000210112 -0.000111684 16 1 0.000123734 -0.000002666 -0.000090076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490873 RMS 0.000560501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002097636 RMS 0.000566010 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 4 5 DE= -9.53D-04 DEPred=-9.51D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 5.96D-01 DXNew= 1.4270D+00 1.7878D+00 Trust test= 1.00D+00 RLast= 5.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00286 0.00462 0.00662 0.01724 0.01920 Eigenvalues --- 0.03199 0.03200 0.03231 0.03309 0.04218 Eigenvalues --- 0.04568 0.05446 0.05530 0.09082 0.09312 Eigenvalues --- 0.12663 0.12795 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16033 0.21796 0.21948 Eigenvalues --- 0.22001 0.23389 0.29554 0.31567 0.32580 Eigenvalues --- 0.35410 0.35510 0.35513 0.35526 0.36457 Eigenvalues --- 0.36464 0.36784 0.36794 0.36899 0.36952 Eigenvalues --- 0.62925 0.63038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.16598585D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19863 -0.19863 Iteration 1 RMS(Cart)= 0.08743599 RMS(Int)= 0.00248688 Iteration 2 RMS(Cart)= 0.00367004 RMS(Int)= 0.00002617 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00002582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03446 0.00014 -0.00004 0.00055 0.00051 2.03497 R2 2.84726 0.00079 -0.00036 0.00206 0.00170 2.84896 R3 2.48690 -0.00043 0.00013 -0.00091 -0.00078 2.48612 R4 2.04882 0.00005 -0.00005 0.00024 0.00019 2.04901 R5 2.05260 -0.00015 0.00018 -0.00035 -0.00017 2.05244 R6 2.94212 0.00114 -0.00115 0.00137 0.00021 2.94233 R7 2.02875 -0.00007 0.00003 -0.00034 -0.00031 2.02843 R8 2.02972 0.00005 0.00004 0.00045 0.00049 2.03021 R9 2.03446 0.00014 -0.00004 0.00055 0.00051 2.03497 R10 2.84726 0.00079 -0.00036 0.00206 0.00170 2.84896 R11 2.48690 -0.00043 0.00013 -0.00091 -0.00078 2.48612 R12 2.04882 0.00005 -0.00005 0.00024 0.00019 2.04901 R13 2.05260 -0.00015 0.00018 -0.00035 -0.00017 2.05244 R14 2.02874 -0.00007 0.00003 -0.00034 -0.00031 2.02843 R15 2.02972 0.00005 0.00004 0.00045 0.00049 2.03021 A1 2.01693 -0.00080 -0.00068 -0.00372 -0.00446 2.01247 A2 2.08878 -0.00024 0.00050 0.00032 0.00076 2.08954 A3 2.17710 0.00105 0.00010 0.00396 0.00401 2.18111 A4 1.92758 -0.00078 -0.00090 -0.00324 -0.00417 1.92341 A5 1.91082 -0.00055 0.00082 0.00076 0.00162 1.91245 A6 1.94016 0.00210 -0.00546 0.00543 -0.00004 1.94012 A7 1.87774 0.00033 0.00023 -0.00082 -0.00062 1.87713 A8 1.90968 -0.00039 0.00074 -0.00024 0.00044 1.91012 A9 1.89653 -0.00077 0.00492 -0.00208 0.00284 1.89937 A10 2.12762 -0.00008 0.00042 -0.00058 -0.00018 2.12743 A11 2.12495 0.00010 -0.00049 0.00068 0.00017 2.12512 A12 2.03057 -0.00002 0.00006 0.00002 0.00006 2.03063 A13 2.01693 -0.00080 -0.00068 -0.00372 -0.00446 2.01247 A14 2.08878 -0.00024 0.00050 0.00032 0.00076 2.08954 A15 2.17710 0.00105 0.00010 0.00396 0.00401 2.18111 A16 1.94016 0.00210 -0.00546 0.00543 -0.00004 1.94012 A17 1.90968 -0.00039 0.00074 -0.00024 0.00044 1.91012 A18 1.89653 -0.00077 0.00492 -0.00208 0.00284 1.89937 A19 1.92758 -0.00078 -0.00090 -0.00324 -0.00417 1.92341 A20 1.91082 -0.00055 0.00082 0.00076 0.00162 1.91245 A21 1.87774 0.00033 0.00023 -0.00082 -0.00062 1.87713 A22 2.12761 -0.00008 0.00042 -0.00057 -0.00018 2.12743 A23 2.12495 0.00010 -0.00049 0.00068 0.00017 2.12512 A24 2.03057 -0.00002 0.00006 0.00002 0.00006 2.03063 D1 2.89296 -0.00007 0.03131 0.05481 0.08610 2.97906 D2 0.82845 0.00033 0.03106 0.05730 0.08837 0.91682 D3 -1.26703 0.00032 0.02782 0.05595 0.08379 -1.18324 D4 -0.27842 0.00021 0.02670 0.07684 0.10352 -0.17490 D5 -2.34294 0.00061 0.02646 0.07933 0.10579 -2.23715 D6 1.84477 0.00060 0.02321 0.07799 0.10121 1.94598 D7 0.00102 -0.00015 -0.00042 -0.00087 -0.00128 -0.00026 D8 3.13164 0.00026 -0.00231 0.01370 0.01140 -3.14015 D9 -3.10964 -0.00043 0.00436 -0.02369 -0.01933 -3.12897 D10 0.02098 -0.00003 0.00248 -0.00911 -0.00665 0.01433 D11 -1.29831 0.00005 -0.01870 0.02833 0.00961 -1.28870 D12 0.83529 0.00019 -0.02302 0.02767 0.00464 0.83993 D13 2.88094 -0.00007 -0.01961 0.02537 0.00577 2.88671 D14 0.83529 0.00019 -0.02302 0.02767 0.00464 0.83992 D15 2.96889 0.00033 -0.02734 0.02702 -0.00034 2.96855 D16 -1.26865 0.00007 -0.02393 0.02471 0.00079 -1.26785 D17 2.88094 -0.00007 -0.01961 0.02537 0.00577 2.88671 D18 -1.26865 0.00007 -0.02393 0.02471 0.00079 -1.26785 D19 0.77700 -0.00019 -0.02052 0.02241 0.00193 0.77893 D20 -1.26702 0.00032 0.02782 0.05595 0.08379 -1.18324 D21 2.89297 -0.00007 0.03131 0.05480 0.08610 2.97907 D22 0.82845 0.00033 0.03106 0.05729 0.08837 0.91682 D23 1.84478 0.00060 0.02321 0.07798 0.10120 1.94598 D24 -0.27841 0.00021 0.02670 0.07684 0.10351 -0.17490 D25 -2.34293 0.00061 0.02645 0.07933 0.10578 -2.23715 D26 0.00102 -0.00015 -0.00042 -0.00087 -0.00128 -0.00026 D27 3.13164 0.00026 -0.00231 0.01370 0.01140 -3.14015 D28 -3.10964 -0.00043 0.00436 -0.02369 -0.01933 -3.12897 D29 0.02097 -0.00003 0.00248 -0.00911 -0.00665 0.01433 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.308646 0.001800 NO RMS Displacement 0.086914 0.001200 NO Predicted change in Energy=-2.181233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549314 -0.030523 -0.249886 2 1 0 -1.807102 0.061499 -1.291379 3 6 0 -0.714505 1.093523 0.309119 4 1 0 -0.641273 1.005169 1.387318 5 1 0 -1.191159 2.044537 0.090048 6 6 0 -1.952508 -1.081221 0.431487 7 1 0 -2.537184 -1.859880 -0.020215 8 1 0 -1.715302 -1.205609 1.471906 9 6 0 1.549316 -0.030523 0.249885 10 1 0 1.807102 0.061501 1.291379 11 6 0 0.714507 1.093522 -0.309122 12 1 0 0.641274 1.005166 -1.387321 13 1 0 1.191160 2.044536 -0.090052 14 6 0 1.952513 -1.081221 -0.431486 15 1 0 2.537189 -1.859878 0.020217 16 1 0 1.715308 -1.205611 -1.471905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076862 0.000000 3 C 1.507605 2.195549 0.000000 4 H 2.139541 3.070031 1.084289 0.000000 5 H 2.133003 2.494025 1.086102 1.750877 0.000000 6 C 1.315599 2.072492 2.505422 2.643100 3.235212 7 H 2.091693 2.416729 3.486145 3.712699 4.131393 8 H 2.091159 3.041338 2.763996 2.459316 3.570393 9 C 3.138675 3.694523 2.528215 2.676769 3.441166 10 H 3.694522 4.442196 2.896274 2.625690 3.790144 11 C 2.528215 2.896275 1.557015 2.173442 2.166870 12 H 2.676769 2.625692 2.173443 3.056722 2.573076 13 H 3.441165 3.790145 2.166870 2.573075 2.389117 14 C 3.660565 4.022428 3.520084 3.793256 4.463746 15 H 4.485422 4.927965 4.402222 4.492224 5.399065 16 H 3.678576 3.747737 3.789730 4.314647 4.631490 6 7 8 9 10 6 C 0.000000 7 H 1.073401 0.000000 8 H 1.074342 1.824825 0.000000 9 C 3.660563 4.485419 3.678573 0.000000 10 H 4.022424 4.927961 3.747731 1.076862 0.000000 11 C 3.520082 4.402220 3.789728 1.507605 2.195548 12 H 3.793255 4.492223 4.314645 2.139541 3.070031 13 H 4.463745 5.399064 4.631488 2.133003 2.494025 14 C 3.999239 4.575241 4.134156 1.315599 2.072492 15 H 4.575242 5.074535 4.540832 2.091693 2.416729 16 H 4.134157 4.540833 4.520522 2.091159 3.041338 11 12 13 14 15 11 C 0.000000 12 H 1.084289 0.000000 13 H 1.086102 1.750877 0.000000 14 C 2.505422 2.643100 3.235211 0.000000 15 H 3.486145 3.712699 4.131393 1.073401 0.000000 16 H 2.763997 2.459317 3.570393 1.074342 1.824824 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 -1.513020 -0.027757 -0.416642 2 1 0 -1.656191 0.064266 -1.479970 3 6 0 -0.743848 1.096288 0.229707 4 1 0 -0.788127 1.007933 1.309483 5 1 0 -1.193895 2.047302 -0.039826 6 6 0 -1.987818 -1.078456 0.216919 7 1 0 -2.519988 -1.857114 -0.295601 8 1 0 -1.864990 -1.202845 1.276943 9 6 0 1.513020 -0.027757 0.416642 10 1 0 1.656188 0.064266 1.479970 11 6 0 0.743847 1.096288 -0.229707 12 1 0 0.788125 1.007934 -1.309482 13 1 0 1.193893 2.047302 0.039827 14 6 0 1.987820 -1.078454 -0.216919 15 1 0 2.519991 -1.857112 0.295601 16 1 0 1.864994 -1.202843 -1.276943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3171337 2.4017743 1.8740685 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 220.0085113509 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) = -231.691156389 A.U. after 12 cycles Convg = 0.2960D-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 -0.000950907 0.000025642 0.000844723 2 1 0.000407408 -0.000222674 -0.000158402 3 6 0.000662203 -0.000031508 -0.000894643 4 1 0.000148975 0.000120851 0.000147391 5 1 -0.000154182 -0.000157155 -0.000420885 6 6 -0.000583930 0.000515535 0.000063795 7 1 0.000117059 -0.000045857 -0.000036262 8 1 0.000168093 -0.000204862 -0.000064764 9 6 0.000950932 0.000025613 -0.000844641 10 1 -0.000407390 -0.000222670 0.000158383 11 6 -0.000662183 -0.000031481 0.000894618 12 1 -0.000148988 0.000120851 -0.000147398 13 1 0.000154182 -0.000157161 0.000420873 14 6 0.000583906 0.000515612 -0.000063727 15 1 -0.000117075 -0.000045875 0.000036279 16 1 -0.000168103 -0.000204861 0.000064659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950932 RMS 0.000412584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002009099 RMS 0.000444545 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 5 6 DE= -3.22D-04 DEPred=-2.18D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.4000D+00 9.9601D-01 Trust test= 1.48D+00 RLast= 3.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00126 0.00482 0.00662 0.01726 0.02059 Eigenvalues --- 0.03199 0.03199 0.03250 0.03746 0.04218 Eigenvalues --- 0.04595 0.05436 0.05489 0.09090 0.09307 Eigenvalues --- 0.12664 0.12668 0.15965 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16084 0.21296 0.21946 Eigenvalues --- 0.22000 0.22392 0.29068 0.31567 0.32295 Eigenvalues --- 0.35410 0.35501 0.35513 0.35552 0.36457 Eigenvalues --- 0.36467 0.36784 0.36795 0.36899 0.36945 Eigenvalues --- 0.62925 0.63032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.91738983D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05700 -1.12512 0.06811 Iteration 1 RMS(Cart)= 0.17307915 RMS(Int)= 0.01095439 Iteration 2 RMS(Cart)= 0.01515377 RMS(Int)= 0.00007762 Iteration 3 RMS(Cart)= 0.00008164 RMS(Int)= 0.00002854 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03497 0.00004 0.00055 0.00026 0.00082 2.03579 R2 2.84896 0.00018 0.00192 -0.00053 0.00139 2.85035 R3 2.48612 -0.00014 -0.00087 -0.00047 -0.00134 2.48478 R4 2.04901 0.00015 0.00022 0.00094 0.00116 2.05017 R5 2.05244 0.00001 -0.00024 0.00030 0.00006 2.05250 R6 2.94233 -0.00004 0.00062 -0.00535 -0.00473 2.93761 R7 2.02843 -0.00002 -0.00034 -0.00020 -0.00053 2.02790 R8 2.03021 0.00000 0.00050 0.00036 0.00086 2.03107 R9 2.03497 0.00004 0.00055 0.00026 0.00082 2.03579 R10 2.84896 0.00018 0.00192 -0.00053 0.00139 2.85035 R11 2.48612 -0.00014 -0.00087 -0.00047 -0.00134 2.48478 R12 2.04901 0.00015 0.00022 0.00094 0.00116 2.05017 R13 2.05244 0.00001 -0.00024 0.00030 0.00006 2.05250 R14 2.02843 -0.00002 -0.00034 -0.00020 -0.00053 2.02790 R15 2.03021 0.00000 0.00050 0.00036 0.00086 2.03107 A1 2.01247 -0.00016 -0.00448 0.00041 -0.00414 2.00833 A2 2.08954 -0.00012 0.00063 -0.00018 0.00038 2.08992 A3 2.18111 0.00028 0.00420 -0.00030 0.00383 2.18493 A4 1.92341 -0.00060 -0.00410 -0.00025 -0.00436 1.91905 A5 1.91245 -0.00066 0.00143 -0.00597 -0.00456 1.90789 A6 1.94012 0.00201 0.00183 0.00898 0.01081 1.95093 A7 1.87713 0.00038 -0.00073 0.00023 -0.00051 1.87662 A8 1.91012 -0.00046 0.00021 0.00062 0.00086 1.91098 A9 1.89937 -0.00073 0.00132 -0.00397 -0.00264 1.89673 A10 2.12743 -0.00008 -0.00034 -0.00073 -0.00111 2.12633 A11 2.12512 0.00013 0.00034 0.00122 0.00152 2.12664 A12 2.03063 -0.00006 0.00004 -0.00045 -0.00045 2.03018 A13 2.01247 -0.00016 -0.00448 0.00041 -0.00414 2.00833 A14 2.08954 -0.00012 0.00063 -0.00018 0.00038 2.08992 A15 2.18111 0.00028 0.00420 -0.00030 0.00383 2.18493 A16 1.94012 0.00201 0.00183 0.00898 0.01081 1.95093 A17 1.91012 -0.00046 0.00021 0.00062 0.00086 1.91098 A18 1.89937 -0.00073 0.00132 -0.00397 -0.00264 1.89673 A19 1.92341 -0.00060 -0.00410 -0.00025 -0.00436 1.91905 A20 1.91245 -0.00066 0.00143 -0.00597 -0.00456 1.90789 A21 1.87713 0.00038 -0.00073 0.00023 -0.00051 1.87662 A22 2.12743 -0.00008 -0.00033 -0.00073 -0.00110 2.12633 A23 2.12512 0.00013 0.00034 0.00122 0.00152 2.12664 A24 2.03063 -0.00006 0.00004 -0.00045 -0.00045 2.03018 D1 2.97906 0.00002 0.08028 0.08191 0.16222 3.14129 D2 0.91682 0.00031 0.08276 0.08541 0.16817 1.08499 D3 -1.18324 0.00037 0.07903 0.08854 0.16758 -1.01566 D4 -0.17490 -0.00006 0.10026 0.07501 0.17528 0.00037 D5 -2.23715 0.00024 0.10275 0.07851 0.18123 -2.05592 D6 1.94598 0.00030 0.09902 0.08165 0.18064 2.12661 D7 -0.00026 0.00007 -0.00121 0.00506 0.00388 0.00361 D8 -3.14015 -0.00026 0.01284 -0.01976 -0.00690 3.13614 D9 -3.12897 0.00015 -0.02193 0.01224 -0.00972 -3.13869 D10 0.01433 -0.00018 -0.00788 -0.01259 -0.02049 -0.00616 D11 -1.28870 -0.00001 0.01657 0.06216 0.07873 -1.20997 D12 0.83993 0.00025 0.01279 0.06818 0.08098 0.92090 D13 2.88671 0.00003 0.01282 0.06653 0.07934 2.96605 D14 0.83992 0.00025 0.01279 0.06818 0.08098 0.92090 D15 2.96855 0.00050 0.00902 0.07419 0.08323 3.05178 D16 -1.26785 0.00028 0.00905 0.07255 0.08160 -1.18626 D17 2.88671 0.00003 0.01282 0.06653 0.07934 2.96605 D18 -1.26785 0.00028 0.00905 0.07255 0.08160 -1.18626 D19 0.77893 0.00006 0.00908 0.07091 0.07996 0.85889 D20 -1.18324 0.00037 0.07902 0.08854 0.16757 -1.01567 D21 2.97907 0.00002 0.08027 0.08191 0.16221 3.14128 D22 0.91682 0.00031 0.08275 0.08540 0.16816 1.08498 D23 1.94598 0.00030 0.09901 0.08164 0.18063 2.12661 D24 -0.17490 -0.00006 0.10026 0.07501 0.17527 0.00037 D25 -2.23715 0.00024 0.10274 0.07851 0.18122 -2.05593 D26 -0.00026 0.00007 -0.00121 0.00506 0.00388 0.00361 D27 -3.14015 -0.00026 0.01284 -0.01976 -0.00690 3.13614 D28 -3.12897 0.00015 -0.02193 0.01224 -0.00972 -3.13869 D29 0.01433 -0.00018 -0.00787 -0.01259 -0.02049 -0.00616 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.549344 0.001800 NO RMS Displacement 0.171142 0.001200 NO Predicted change in Energy=-3.019140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541145 -0.088578 -0.216394 2 1 0 -1.656741 -0.122530 -1.286930 3 6 0 -0.716539 1.063487 0.301160 4 1 0 -0.654377 1.017575 1.383309 5 1 0 -1.203149 1.999004 0.040956 6 6 0 -2.103501 -1.013461 0.530120 7 1 0 -2.678314 -1.812931 0.103479 8 1 0 -2.006003 -1.015079 1.600484 9 6 0 1.541150 -0.088574 0.216393 10 1 0 1.656751 -0.122522 1.286929 11 6 0 0.716542 1.063488 -0.301162 12 1 0 0.654380 1.017576 -1.383310 13 1 0 1.203149 1.999007 -0.040958 14 6 0 2.103502 -1.013461 -0.530119 15 1 0 2.678317 -1.812930 -0.103478 16 1 0 2.005999 -1.015083 -1.600483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077294 0.000000 3 C 1.508340 2.193774 0.000000 4 H 2.137518 3.071604 1.084904 0.000000 5 H 2.130369 2.543606 1.086134 1.751075 0.000000 6 C 1.314890 2.072444 2.507947 2.636854 3.181959 7 H 2.090183 2.415431 3.487322 3.707567 4.087893 8 H 2.091780 3.042333 2.769728 2.450661 3.487319 9 C 3.112531 3.533786 2.536058 2.721323 3.452527 10 H 3.533790 4.195710 2.830347 2.578842 3.772579 11 C 2.536058 2.830345 1.554514 2.172318 2.162741 12 H 2.721323 2.578839 2.172319 3.060560 2.538139 13 H 3.452527 3.772577 2.162741 2.538139 2.407692 14 C 3.773232 3.937760 3.599635 3.923291 4.509436 15 H 4.559605 4.801119 4.467947 4.618349 5.442194 16 H 3.918717 3.782940 3.917769 4.484675 4.698689 6 7 8 9 10 6 C 0.000000 7 H 1.073119 0.000000 8 H 1.074796 1.824717 0.000000 9 C 3.773237 4.559609 3.918726 0.000000 10 H 3.937769 4.801128 3.782954 1.077294 0.000000 11 C 3.599637 4.467949 3.917773 1.508340 2.193774 12 H 3.923294 4.618351 4.484679 2.137518 3.071604 13 H 4.509438 5.442195 4.698692 2.130368 2.543604 14 C 4.338546 4.889414 4.628985 1.314890 2.072444 15 H 4.889415 5.360628 5.048060 2.090184 2.415431 16 H 4.628980 5.048053 5.132480 2.091780 3.042333 11 12 13 14 15 11 C 0.000000 12 H 1.084904 0.000000 13 H 1.086134 1.751075 0.000000 14 C 2.507947 2.636855 3.181961 0.000000 15 H 3.487323 3.707567 4.087895 1.073119 0.000000 16 H 2.769728 2.450662 3.487323 1.074797 1.824717 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 -1.488304 -0.081392 -0.454875 2 1 0 -1.434967 -0.115344 -1.530312 3 6 0 -0.754837 1.070672 0.185332 4 1 0 -0.862766 1.024761 1.263878 5 1 0 -1.194737 2.006190 -0.147807 6 6 0 -2.160542 -1.006274 0.194452 7 1 0 -2.661518 -1.805744 -0.316875 8 1 0 -2.231727 -1.007892 1.266887 9 6 0 1.488306 -0.081391 0.454875 10 1 0 1.434974 -0.115338 1.530312 11 6 0 0.754839 1.070673 -0.185334 12 1 0 0.862768 1.024760 -1.263879 13 1 0 1.194738 2.006191 0.147805 14 6 0 2.160538 -1.006278 -0.194450 15 1 0 2.661515 -1.805747 0.316878 16 1 0 2.231718 -1.007900 -1.266887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6810731 2.1989150 1.7885044 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 218.6941009507 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) = -231.691556478 A.U. after 12 cycles Convg = 0.6163D-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 0.000295339 0.000931130 -0.000969858 2 1 -0.000058887 -0.000281424 0.000237155 3 6 0.001208204 -0.000755976 -0.000035914 4 1 0.000040597 0.000421008 0.000008594 5 1 -0.000022971 0.000297789 -0.000451603 6 6 0.000262390 -0.000643474 0.000788500 7 1 -0.000254921 0.000006477 0.000003319 8 1 -0.000127527 0.000024456 -0.000170401 9 6 -0.000295355 0.000931046 0.000970011 10 1 0.000058870 -0.000281384 -0.000237157 11 6 -0.001208086 -0.000755975 0.000035921 12 1 -0.000040632 0.000420997 -0.000008602 13 1 0.000022964 0.000297813 0.000451578 14 6 -0.000262542 -0.000643473 -0.000789137 15 1 0.000254935 0.000006526 -0.000003269 16 1 0.000127622 0.000024464 0.000170860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208204 RMS 0.000489666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001466061 RMS 0.000304804 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 6 7 DE= -4.00D-04 DEPred=-3.02D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 2.4000D+00 1.9393D+00 Trust test= 1.33D+00 RLast= 6.46D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00093 0.00475 0.00662 0.01729 0.02059 Eigenvalues --- 0.03199 0.03199 0.03243 0.03846 0.04155 Eigenvalues --- 0.04537 0.05420 0.05463 0.09191 0.09386 Eigenvalues --- 0.12681 0.12731 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.20853 0.21959 Eigenvalues --- 0.22000 0.22429 0.29893 0.31567 0.32574 Eigenvalues --- 0.35410 0.35513 0.35532 0.35667 0.36457 Eigenvalues --- 0.36498 0.36784 0.36801 0.36899 0.36947 Eigenvalues --- 0.62925 0.63436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.93082862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38124 -0.41111 -0.20500 0.23486 Iteration 1 RMS(Cart)= 0.08757506 RMS(Int)= 0.00303320 Iteration 2 RMS(Cart)= 0.00417392 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00002118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03579 -0.00022 0.00034 -0.00086 -0.00052 2.03527 R2 2.85035 -0.00005 0.00091 -0.00036 0.00055 2.85090 R3 2.48478 0.00084 -0.00064 0.00190 0.00126 2.48604 R4 2.05017 -0.00001 0.00050 -0.00013 0.00037 2.05054 R5 2.05250 0.00037 -0.00019 0.00144 0.00125 2.05374 R6 2.93761 -0.00147 -0.00045 -0.00710 -0.00755 2.93006 R7 2.02790 0.00013 -0.00022 0.00053 0.00030 2.02820 R8 2.03107 -0.00018 0.00027 -0.00068 -0.00041 2.03066 R9 2.03579 -0.00022 0.00034 -0.00086 -0.00052 2.03527 R10 2.85035 -0.00005 0.00091 -0.00036 0.00055 2.85090 R11 2.48478 0.00084 -0.00064 0.00190 0.00126 2.48604 R12 2.05017 -0.00001 0.00050 -0.00013 0.00037 2.05054 R13 2.05250 0.00037 -0.00019 0.00144 0.00125 2.05374 R14 2.02790 0.00013 -0.00022 0.00053 0.00030 2.02820 R15 2.03107 -0.00018 0.00027 -0.00068 -0.00041 2.03066 A1 2.00833 0.00055 -0.00065 0.00362 0.00293 2.01127 A2 2.08992 -0.00003 -0.00047 -0.00073 -0.00125 2.08867 A3 2.18493 -0.00052 0.00122 -0.00289 -0.00171 2.18322 A4 1.91905 -0.00004 -0.00047 0.00132 0.00083 1.91988 A5 1.90789 0.00010 -0.00276 0.00034 -0.00244 1.90545 A6 1.95093 0.00025 0.01058 -0.00302 0.00756 1.95848 A7 1.87662 0.00006 -0.00045 -0.00074 -0.00116 1.87547 A8 1.91098 -0.00006 -0.00056 0.00130 0.00078 1.91176 A9 1.89673 -0.00032 -0.00691 0.00088 -0.00602 1.89071 A10 2.12633 0.00003 -0.00091 0.00084 -0.00009 2.12624 A11 2.12664 0.00003 0.00115 -0.00042 0.00071 2.12735 A12 2.03018 -0.00006 -0.00025 -0.00032 -0.00059 2.02959 A13 2.00833 0.00055 -0.00065 0.00362 0.00293 2.01127 A14 2.08992 -0.00003 -0.00047 -0.00073 -0.00125 2.08867 A15 2.18493 -0.00052 0.00122 -0.00289 -0.00171 2.18322 A16 1.95093 0.00025 0.01058 -0.00302 0.00756 1.95848 A17 1.91098 -0.00006 -0.00056 0.00130 0.00078 1.91176 A18 1.89673 -0.00032 -0.00691 0.00088 -0.00602 1.89071 A19 1.91905 -0.00004 -0.00047 0.00132 0.00083 1.91988 A20 1.90789 0.00010 -0.00276 0.00034 -0.00244 1.90545 A21 1.87662 0.00006 -0.00045 -0.00074 -0.00116 1.87547 A22 2.12633 0.00003 -0.00091 0.00084 -0.00009 2.12624 A23 2.12664 0.00003 0.00115 -0.00042 0.00071 2.12735 A24 2.03018 -0.00006 -0.00025 -0.00032 -0.00059 2.02959 D1 3.14129 0.00002 0.02225 0.02836 0.05065 -3.09125 D2 1.08499 -0.00008 0.02474 0.02828 0.05302 1.13801 D3 -1.01566 0.00009 0.02849 0.02889 0.05737 -0.95829 D4 0.00037 -0.00002 0.03216 0.02582 0.05800 0.05838 D5 -2.05592 -0.00012 0.03465 0.02574 0.06037 -1.99555 D6 2.12661 0.00005 0.03840 0.02635 0.06473 2.19134 D7 0.00361 -0.00021 0.00202 -0.00793 -0.00591 -0.00230 D8 3.13614 0.00007 -0.00024 0.00612 0.00589 -3.14115 D9 -3.13869 -0.00016 -0.00829 -0.00528 -0.01357 3.13092 D10 -0.00616 0.00011 -0.01054 0.00877 -0.00177 -0.00793 D11 -1.20997 0.00021 0.05183 0.03522 0.08704 -1.12293 D12 0.92090 0.00029 0.05795 0.03577 0.09374 1.01464 D13 2.96605 0.00014 0.05327 0.03611 0.08936 3.05541 D14 0.92090 0.00029 0.05795 0.03577 0.09374 1.01464 D15 3.05178 0.00038 0.06407 0.03632 0.10043 -3.13097 D16 -1.18626 0.00022 0.05938 0.03667 0.09606 -1.09020 D17 2.96605 0.00014 0.05327 0.03612 0.08936 3.05541 D18 -1.18626 0.00022 0.05938 0.03667 0.09606 -1.09020 D19 0.85889 0.00007 0.05470 0.03701 0.09168 0.95057 D20 -1.01567 0.00009 0.02849 0.02889 0.05737 -0.95830 D21 3.14128 0.00002 0.02225 0.02837 0.05065 -3.09126 D22 1.08498 -0.00008 0.02474 0.02828 0.05302 1.13800 D23 2.12661 0.00005 0.03840 0.02635 0.06473 2.19134 D24 0.00037 -0.00002 0.03216 0.02582 0.05801 0.05837 D25 -2.05593 -0.00012 0.03465 0.02574 0.06037 -1.99555 D26 0.00361 -0.00021 0.00202 -0.00793 -0.00591 -0.00230 D27 3.13614 0.00007 -0.00024 0.00612 0.00589 -3.14115 D28 -3.13869 -0.00016 -0.00829 -0.00528 -0.01357 3.13092 D29 -0.00616 0.00011 -0.01054 0.00877 -0.00177 -0.00793 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.224520 0.001800 NO RMS Displacement 0.087226 0.001200 NO Predicted change in Energy=-9.231356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524615 -0.126656 -0.197860 2 1 0 -1.575859 -0.241341 -1.267530 3 6 0 -0.721154 1.055591 0.284540 4 1 0 -0.683351 1.061023 1.368969 5 1 0 -1.212349 1.972897 -0.029148 6 6 0 -2.148096 -0.985273 0.579787 7 1 0 -2.714212 -1.804315 0.179024 8 1 0 -2.121127 -0.904440 1.650984 9 6 0 1.524620 -0.126652 0.197860 10 1 0 1.575868 -0.241333 1.267530 11 6 0 0.721156 1.055593 -0.284542 12 1 0 0.683354 1.061023 -1.368971 13 1 0 1.212350 1.972900 0.029145 14 6 0 2.148097 -0.985273 -0.579787 15 1 0 2.714215 -1.804314 -0.179024 16 1 0 2.121123 -0.904444 -1.650984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077020 0.000000 3 C 1.508631 2.195786 0.000000 4 H 2.138518 3.073084 1.085101 0.000000 5 H 2.129341 2.562924 1.086795 1.751023 0.000000 6 C 1.315557 2.072070 2.507681 2.637350 3.161834 7 H 2.090867 2.414800 3.487475 3.708170 4.070167 8 H 2.092606 3.042161 2.769262 2.451484 3.453662 9 C 3.074806 3.431252 2.539432 2.767166 3.456970 10 H 3.431256 4.044739 2.815065 2.609692 3.789240 11 C 2.539432 2.815063 1.550520 2.169509 2.155253 12 H 2.767166 2.609690 2.169509 3.060097 2.494059 13 H 3.456970 3.789239 2.155254 2.494059 2.425400 14 C 3.791030 3.859310 3.625574 4.000260 4.510718 15 H 4.558791 4.693875 4.493963 4.706367 5.450476 16 H 4.000991 3.775502 3.958096 4.565988 4.692705 6 7 8 9 10 6 C 0.000000 7 H 1.073279 0.000000 8 H 1.074581 1.824333 0.000000 9 C 3.791035 4.558795 4.000999 0.000000 10 H 3.859320 4.693884 3.775516 1.077020 0.000000 11 C 3.625577 4.493965 3.958101 1.508631 2.195786 12 H 4.000262 4.706369 4.565992 2.138518 3.073084 13 H 4.510720 5.450478 4.692708 2.129341 2.562922 14 C 4.449932 4.988855 4.817587 1.315557 2.072070 15 H 4.988856 5.440222 5.247783 2.090867 2.414800 16 H 4.817583 5.247777 5.375842 2.092606 3.042161 11 12 13 14 15 11 C 0.000000 12 H 1.085101 0.000000 13 H 1.086795 1.751023 0.000000 14 C 2.507681 2.637350 3.161836 0.000000 15 H 3.487475 3.708170 4.070169 1.073279 0.000000 16 H 2.769262 2.451484 3.453666 1.074581 1.824333 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 -1.464670 -0.115603 -0.467275 2 1 0 -1.323830 -0.230289 -1.528869 3 6 0 -0.760409 1.066643 0.151012 4 1 0 -0.917113 1.072075 1.224724 5 1 0 -1.187601 1.983949 -0.245448 6 6 0 -2.217149 -0.974220 0.186363 7 1 0 -2.702486 -1.793262 -0.309164 8 1 0 -2.382145 -0.893386 1.245119 9 6 0 1.464672 -0.115602 0.467275 10 1 0 1.323836 -0.230282 1.528871 11 6 0 0.760411 1.066643 -0.151013 12 1 0 0.917115 1.072074 -1.224726 13 1 0 1.187602 1.983950 0.245445 14 6 0 2.217146 -0.974223 -0.186361 15 1 0 2.702483 -1.793265 0.309166 16 1 0 2.382137 -0.893394 -1.245119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8337978 2.1472019 1.7643419 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 218.4262758238 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) = -231.691649066 A.U. after 12 cycles Convg = 0.3035D-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 0.000110135 0.000267081 -0.000536917 2 1 0.000104690 -0.000114210 0.000113204 3 6 0.000119168 -0.000281846 0.000298504 4 1 -0.000087303 0.000003393 -0.000075912 5 1 -0.000056910 0.000161462 -0.000004846 6 6 -0.000217079 0.000146475 0.000219542 7 1 0.000147711 -0.000094507 -0.000008622 8 1 0.000187287 -0.000087807 0.000029762 9 6 -0.000110109 0.000267070 0.000536962 10 1 -0.000104711 -0.000114218 -0.000113219 11 6 -0.000119197 -0.000281889 -0.000298489 12 1 0.000087291 0.000003390 0.000075908 13 1 0.000056899 0.000161459 0.000004842 14 6 0.000217143 0.000146499 -0.000219806 15 1 -0.000147720 -0.000094519 0.000008647 16 1 -0.000187296 -0.000087833 -0.000029559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536962 RMS 0.000185451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000685646 RMS 0.000196910 Search for a local minimum. Step number 8 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 7 8 DE= -9.26D-05 DEPred=-9.23D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 3.2614D+00 1.0332D+00 Trust test= 1.00D+00 RLast= 3.44D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00134 0.00335 0.00662 0.01726 0.02000 Eigenvalues --- 0.03199 0.03199 0.03245 0.04108 0.04118 Eigenvalues --- 0.04538 0.05419 0.05516 0.09253 0.09500 Eigenvalues --- 0.12759 0.12778 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21515 0.21967 Eigenvalues --- 0.22000 0.22316 0.29036 0.31567 0.32243 Eigenvalues --- 0.35410 0.35427 0.35513 0.35535 0.36448 Eigenvalues --- 0.36457 0.36784 0.36796 0.36899 0.36964 Eigenvalues --- 0.62925 0.63013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.10384592D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95275 -0.04218 -0.26115 0.40756 -0.05697 Iteration 1 RMS(Cart)= 0.04279305 RMS(Int)= 0.00057420 Iteration 2 RMS(Cart)= 0.00088166 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03527 -0.00011 -0.00024 -0.00012 -0.00036 2.03492 R2 2.85090 -0.00021 -0.00085 0.00031 -0.00054 2.85036 R3 2.48604 0.00011 0.00037 -0.00013 0.00025 2.48629 R4 2.05054 -0.00008 -0.00020 -0.00024 -0.00044 2.05010 R5 2.05374 0.00016 0.00005 0.00018 0.00022 2.05397 R6 2.93006 -0.00027 0.00037 0.00116 0.00154 2.93159 R7 2.02820 0.00000 0.00015 -0.00009 0.00006 2.02827 R8 2.03066 0.00003 -0.00022 0.00013 -0.00009 2.03057 R9 2.03527 -0.00011 -0.00024 -0.00012 -0.00036 2.03492 R10 2.85090 -0.00021 -0.00085 0.00031 -0.00054 2.85036 R11 2.48604 0.00011 0.00037 -0.00013 0.00025 2.48629 R12 2.05054 -0.00008 -0.00020 -0.00024 -0.00044 2.05010 R13 2.05374 0.00016 0.00005 0.00018 0.00022 2.05397 R14 2.02820 0.00000 0.00015 -0.00009 0.00006 2.02827 R15 2.03066 0.00003 -0.00022 0.00013 -0.00009 2.03057 A1 2.01127 0.00025 0.00160 -0.00018 0.00148 2.01274 A2 2.08867 0.00016 -0.00010 0.00043 0.00038 2.08906 A3 2.18322 -0.00041 -0.00164 -0.00025 -0.00183 2.18139 A4 1.91988 0.00012 0.00155 -0.00139 0.00017 1.92005 A5 1.90545 0.00027 0.00019 0.00172 0.00192 1.90737 A6 1.95848 -0.00069 -0.00288 -0.00087 -0.00374 1.95474 A7 1.87547 -0.00012 0.00038 -0.00041 -0.00003 1.87544 A8 1.91176 0.00021 -0.00006 0.00028 0.00020 1.91196 A9 1.89071 0.00023 0.00094 0.00072 0.00166 1.89237 A10 2.12624 0.00000 0.00029 -0.00010 0.00019 2.12643 A11 2.12735 -0.00004 -0.00037 -0.00012 -0.00049 2.12687 A12 2.02959 0.00003 0.00006 0.00023 0.00029 2.02988 A13 2.01127 0.00025 0.00160 -0.00018 0.00148 2.01274 A14 2.08867 0.00016 -0.00010 0.00043 0.00038 2.08906 A15 2.18322 -0.00041 -0.00164 -0.00025 -0.00183 2.18139 A16 1.95848 -0.00069 -0.00288 -0.00087 -0.00374 1.95474 A17 1.91176 0.00021 -0.00006 0.00028 0.00020 1.91196 A18 1.89071 0.00022 0.00094 0.00072 0.00165 1.89237 A19 1.91988 0.00012 0.00155 -0.00139 0.00017 1.92005 A20 1.90545 0.00027 0.00019 0.00172 0.00192 1.90737 A21 1.87547 -0.00012 0.00038 -0.00041 -0.00003 1.87544 A22 2.12624 0.00000 0.00029 -0.00010 0.00019 2.12643 A23 2.12735 -0.00004 -0.00037 -0.00012 -0.00049 2.12687 A24 2.02959 0.00003 0.00006 0.00023 0.00029 2.02988 D1 -3.09125 0.00009 -0.03811 0.00190 -0.03622 -3.12748 D2 1.13801 0.00001 -0.03962 0.00219 -0.03744 1.10057 D3 -0.95829 -0.00002 -0.03910 0.00068 -0.03841 -0.99670 D4 0.05838 -0.00007 -0.04705 0.00204 -0.04502 0.01336 D5 -1.99555 -0.00016 -0.04856 0.00232 -0.04623 -2.04178 D6 2.19134 -0.00018 -0.04804 0.00081 -0.04721 2.14413 D7 -0.00230 0.00007 0.00026 -0.00018 0.00008 -0.00222 D8 -3.14115 -0.00026 -0.00432 -0.00172 -0.00605 3.13598 D9 3.13092 0.00024 0.00954 -0.00032 0.00923 3.14016 D10 -0.00793 -0.00009 0.00496 -0.00186 0.00311 -0.00482 D11 -1.12293 0.00018 -0.01989 0.00694 -0.01294 -1.13588 D12 1.01464 0.00002 -0.01990 0.00478 -0.01512 0.99952 D13 3.05541 0.00012 -0.01897 0.00486 -0.01410 3.04131 D14 1.01464 0.00002 -0.01990 0.00478 -0.01512 0.99952 D15 -3.13097 -0.00015 -0.01991 0.00262 -0.01731 3.13491 D16 -1.09020 -0.00004 -0.01898 0.00270 -0.01629 -1.10648 D17 3.05541 0.00012 -0.01897 0.00486 -0.01410 3.04131 D18 -1.09020 -0.00004 -0.01898 0.00270 -0.01629 -1.10648 D19 0.95057 0.00006 -0.01805 0.00277 -0.01527 0.93531 D20 -0.95830 -0.00002 -0.03909 0.00068 -0.03841 -0.99671 D21 -3.09126 0.00009 -0.03811 0.00191 -0.03622 -3.12748 D22 1.13800 0.00001 -0.03962 0.00219 -0.03743 1.10057 D23 2.19134 -0.00018 -0.04804 0.00081 -0.04720 2.14413 D24 0.05837 -0.00007 -0.04705 0.00204 -0.04502 0.01336 D25 -1.99555 -0.00016 -0.04856 0.00232 -0.04623 -2.04178 D26 -0.00230 0.00007 0.00026 -0.00018 0.00008 -0.00222 D27 -3.14115 -0.00026 -0.00432 -0.00172 -0.00605 3.13598 D28 3.13092 0.00024 0.00954 -0.00032 0.00923 3.14016 D29 -0.00793 -0.00009 0.00496 -0.00186 0.00311 -0.00482 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.142456 0.001800 NO RMS Displacement 0.043060 0.001200 NO Predicted change in Energy=-1.440852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522788 -0.111641 -0.210668 2 1 0 -1.601543 -0.198920 -1.281062 3 6 0 -0.722084 1.067337 0.283284 4 1 0 -0.686616 1.063921 1.367566 5 1 0 -1.211655 1.987813 -0.024000 6 6 0 -2.106097 -1.003737 0.560661 7 1 0 -2.666089 -1.824138 0.154029 8 1 0 -2.045742 -0.953146 1.632304 9 6 0 1.522792 -0.111639 0.210667 10 1 0 1.601549 -0.198915 1.281062 11 6 0 0.722087 1.067338 -0.283287 12 1 0 0.686618 1.063920 -1.367568 13 1 0 1.211656 1.987815 0.023997 14 6 0 2.106100 -1.003736 -0.560660 15 1 0 2.666092 -1.824136 -0.154028 16 1 0 2.045743 -0.953148 -1.632304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.508345 2.196369 0.000000 4 H 2.138213 3.073613 1.084867 0.000000 5 H 2.130576 2.552258 1.086913 1.750914 0.000000 6 C 1.315687 2.072257 2.506347 2.634622 3.176669 7 H 2.091121 2.415384 3.486615 3.705654 4.083875 8 H 2.092405 3.042018 2.766636 2.446604 3.476821 9 C 3.074586 3.463285 2.536676 2.757143 3.455426 10 H 3.463286 4.101740 2.828113 2.614944 3.794612 11 C 2.536676 2.828112 1.551333 2.170200 2.157281 12 H 2.757143 2.614943 2.170200 3.060512 2.502438 13 H 3.455426 3.794612 2.157281 2.502438 2.423787 14 C 3.753285 3.861777 3.605581 3.973981 4.499430 15 H 4.525767 4.703641 4.475668 4.679399 5.439190 16 H 3.932377 3.740978 3.925902 4.531398 4.674028 6 7 8 9 10 6 C 0.000000 7 H 1.073312 0.000000 8 H 1.074534 1.824487 0.000000 9 C 3.753288 4.525769 3.932381 0.000000 10 H 3.861781 4.703646 3.740985 1.076831 0.000000 11 C 3.605582 4.475669 3.925904 1.508345 2.196368 12 H 3.973982 4.679400 4.531400 2.138213 3.073612 13 H 4.499430 5.439191 4.674029 2.130576 2.552257 14 C 4.358894 4.894652 4.695683 1.315687 2.072257 15 H 4.894653 5.341072 5.113804 2.091121 2.415384 16 H 4.695681 5.113801 5.234301 2.092405 3.042018 11 12 13 14 15 11 C 0.000000 12 H 1.084867 0.000000 13 H 1.086913 1.750914 0.000000 14 C 2.506347 2.634622 3.176670 0.000000 15 H 3.486615 3.705654 4.083876 1.073312 0.000000 16 H 2.766636 2.446604 3.476822 1.074534 1.824487 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 -1.464849 -0.102392 -0.466354 2 1 0 -1.360579 -0.189671 -1.534565 3 6 0 -0.759720 1.076585 0.156470 4 1 0 -0.909006 1.073169 1.231011 5 1 0 -1.189958 1.997061 -0.229533 6 6 0 -2.170739 -0.994488 0.194643 7 1 0 -2.653494 -1.814888 -0.301228 8 1 0 -2.293354 -0.943897 1.260958 9 6 0 1.464850 -0.102392 0.466354 10 1 0 1.360582 -0.189668 1.534565 11 6 0 0.759721 1.076585 -0.156471 12 1 0 0.909007 1.073168 -1.231012 13 1 0 1.189959 1.997062 0.229531 14 6 0 2.170737 -0.994489 -0.194642 15 1 0 2.653492 -1.814890 0.301230 16 1 0 2.293350 -0.943901 -1.260958 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996294 2.2021098 1.7910283 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 218.8084596379 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) = -231.691661834 A.U. after 10 cycles Convg = 0.4414D-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 0.000025179 -0.000067481 0.000166284 2 1 0.000017488 0.000030296 -0.000013048 3 6 0.000015296 -0.000021321 -0.000127395 4 1 0.000020826 -0.000024859 0.000034759 5 1 0.000026633 0.000004152 -0.000047677 6 6 0.000000873 0.000058339 -0.000075595 7 1 0.000013560 0.000003330 0.000013037 8 1 -0.000026667 0.000017534 0.000026647 9 6 -0.000025198 -0.000067488 -0.000166263 10 1 -0.000017486 0.000030291 0.000013049 11 6 -0.000015293 -0.000021298 0.000127393 12 1 -0.000020829 -0.000024859 -0.000034763 13 1 -0.000026615 0.000004150 0.000047667 14 6 -0.000000889 0.000058327 0.000075591 15 1 -0.000013550 0.000003347 -0.000013038 16 1 0.000026675 0.000017539 -0.000026649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166284 RMS 0.000053079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122838 RMS 0.000043634 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.28D-05 DEPred=-1.44D-05 R= 8.86D-01 SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.2614D+00 4.6055D-01 Trust test= 8.86D-01 RLast= 1.54D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00152 0.00339 0.00662 0.01726 0.01993 Eigenvalues --- 0.03199 0.03199 0.03245 0.04012 0.04129 Eigenvalues --- 0.04483 0.05421 0.05468 0.09221 0.09467 Eigenvalues --- 0.12754 0.12756 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.20754 0.21889 Eigenvalues --- 0.21962 0.22000 0.28583 0.31567 0.31808 Eigenvalues --- 0.35351 0.35410 0.35513 0.35542 0.36446 Eigenvalues --- 0.36457 0.36784 0.36799 0.36899 0.36962 Eigenvalues --- 0.62925 0.63291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.45347339D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18773 -0.00729 -0.07128 -0.03349 -0.07568 Iteration 1 RMS(Cart)= 0.03283479 RMS(Int)= 0.00043253 Iteration 2 RMS(Cart)= 0.00058784 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03492 0.00001 -0.00003 0.00003 0.00000 2.03491 R2 2.85036 -0.00009 0.00028 -0.00051 -0.00023 2.85013 R3 2.48629 -0.00007 0.00007 -0.00016 -0.00009 2.48620 R4 2.05010 0.00004 0.00013 0.00009 0.00022 2.05032 R5 2.05397 0.00000 0.00026 -0.00002 0.00024 2.05421 R6 2.93159 -0.00010 -0.00157 -0.00033 -0.00190 2.92969 R7 2.02827 -0.00001 -0.00002 -0.00005 -0.00007 2.02819 R8 2.03057 0.00003 0.00004 0.00010 0.00014 2.03072 R9 2.03492 0.00001 -0.00003 0.00003 0.00000 2.03491 R10 2.85036 -0.00009 0.00028 -0.00051 -0.00023 2.85013 R11 2.48629 -0.00007 0.00007 -0.00016 -0.00009 2.48620 R12 2.05010 0.00004 0.00013 0.00009 0.00022 2.05032 R13 2.05397 0.00001 0.00026 -0.00002 0.00024 2.05421 R14 2.02827 -0.00001 -0.00002 -0.00005 -0.00007 2.02819 R15 2.03057 0.00003 0.00004 0.00010 0.00014 2.03072 A1 2.01274 -0.00004 0.00002 -0.00014 -0.00014 2.01261 A2 2.08906 0.00003 -0.00005 0.00036 0.00029 2.08935 A3 2.18139 0.00001 0.00007 -0.00022 -0.00016 2.18123 A4 1.92005 -0.00007 -0.00061 -0.00028 -0.00089 1.91916 A5 1.90737 0.00001 -0.00045 0.00043 -0.00002 1.90735 A6 1.95474 0.00012 0.00184 -0.00058 0.00125 1.95599 A7 1.87544 0.00004 -0.00032 0.00038 0.00006 1.87550 A8 1.91196 -0.00001 0.00031 0.00007 0.00037 1.91233 A9 1.89237 -0.00009 -0.00085 0.00003 -0.00082 1.89155 A10 2.12643 0.00001 -0.00011 0.00013 0.00001 2.12644 A11 2.12687 0.00000 0.00022 -0.00012 0.00009 2.12696 A12 2.02988 -0.00001 -0.00010 -0.00001 -0.00011 2.02978 A13 2.01274 -0.00004 0.00002 -0.00014 -0.00014 2.01261 A14 2.08906 0.00003 -0.00005 0.00036 0.00029 2.08935 A15 2.18139 0.00001 0.00007 -0.00022 -0.00016 2.18123 A16 1.95474 0.00012 0.00184 -0.00058 0.00125 1.95599 A17 1.91196 -0.00001 0.00031 0.00007 0.00037 1.91233 A18 1.89237 -0.00009 -0.00085 0.00003 -0.00082 1.89155 A19 1.92005 -0.00007 -0.00061 -0.00028 -0.00089 1.91916 A20 1.90737 0.00001 -0.00045 0.00043 -0.00002 1.90735 A21 1.87544 0.00004 -0.00032 0.00038 0.00006 1.87550 A22 2.12643 0.00001 -0.00011 0.00013 0.00001 2.12644 A23 2.12687 0.00000 0.00022 -0.00012 0.00009 2.12696 A24 2.02988 -0.00001 -0.00010 -0.00001 -0.00011 2.02978 D1 -3.12748 0.00002 0.02656 0.00156 0.02813 -3.09935 D2 1.10057 0.00000 0.02759 0.00100 0.02859 1.12916 D3 -0.99670 0.00004 0.02778 0.00105 0.02883 -0.96788 D4 0.01336 0.00004 0.02898 0.00201 0.03099 0.04435 D5 -2.04178 0.00002 0.03001 0.00145 0.03146 -2.01032 D6 2.14413 0.00005 0.03020 0.00150 0.03169 2.17583 D7 -0.00222 0.00002 -0.00073 0.00157 0.00085 -0.00138 D8 3.13598 0.00004 0.00004 0.00113 0.00116 3.13715 D9 3.14016 0.00000 -0.00324 0.00110 -0.00214 3.13802 D10 -0.00482 0.00002 -0.00248 0.00066 -0.00182 -0.00665 D11 -1.13588 0.00005 0.02260 0.00166 0.02425 -1.11163 D12 0.99952 0.00004 0.02327 0.00096 0.02422 1.02374 D13 3.04131 0.00003 0.02258 0.00147 0.02404 3.06535 D14 0.99952 0.00004 0.02327 0.00096 0.02422 1.02374 D15 3.13491 0.00002 0.02393 0.00026 0.02419 -3.12408 D16 -1.10648 0.00001 0.02324 0.00077 0.02401 -1.08247 D17 3.04131 0.00003 0.02258 0.00147 0.02404 3.06535 D18 -1.10648 0.00001 0.02324 0.00077 0.02401 -1.08247 D19 0.93531 0.00000 0.02255 0.00128 0.02383 0.95914 D20 -0.99671 0.00004 0.02778 0.00105 0.02883 -0.96788 D21 -3.12748 0.00002 0.02656 0.00156 0.02813 -3.09935 D22 1.10057 0.00000 0.02758 0.00100 0.02859 1.12915 D23 2.14413 0.00005 0.03020 0.00150 0.03169 2.17583 D24 0.01336 0.00004 0.02898 0.00201 0.03099 0.04435 D25 -2.04178 0.00002 0.03000 0.00145 0.03146 -2.01033 D26 -0.00222 0.00002 -0.00073 0.00157 0.00085 -0.00138 D27 3.13598 0.00004 0.00004 0.00113 0.00116 3.13715 D28 3.14016 0.00000 -0.00324 0.00110 -0.00214 3.13802 D29 -0.00482 0.00002 -0.00248 0.00066 -0.00182 -0.00665 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.095136 0.001800 NO RMS Displacement 0.032717 0.001200 NO Predicted change in Energy=-3.213425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517798 -0.124815 -0.201872 2 1 0 -1.569779 -0.240402 -1.271218 3 6 0 -0.722620 1.062498 0.280529 4 1 0 -0.691425 1.071450 1.365026 5 1 0 -1.214369 1.977727 -0.039153 6 6 0 -2.128561 -0.990626 0.578031 7 1 0 -2.684645 -1.817598 0.179527 8 1 0 -2.096086 -0.910743 1.649174 9 6 0 1.517802 -0.124813 0.201871 10 1 0 1.569785 -0.240397 1.271217 11 6 0 0.722622 1.062499 -0.280531 12 1 0 0.691427 1.071449 -1.365029 13 1 0 1.214370 1.977729 0.039150 14 6 0 2.128563 -0.990626 -0.578031 15 1 0 2.684649 -1.817597 -0.179525 16 1 0 2.096087 -0.910745 -1.649174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076830 0.000000 3 C 1.508221 2.196166 0.000000 4 H 2.137548 3.072824 1.084983 0.000000 5 H 2.130547 2.562108 1.087041 1.751151 0.000000 6 C 1.315640 2.072389 2.506092 2.633796 3.166668 7 H 2.091055 2.415602 3.486359 3.704718 4.076031 8 H 2.092480 3.042210 2.766456 2.445997 3.459932 9 C 3.062331 3.422938 2.536806 2.768511 3.455940 10 H 3.422940 4.039906 2.816757 2.615877 3.793238 11 C 2.536806 2.816756 1.550327 2.169670 2.155885 12 H 2.768511 2.615876 2.169670 3.060307 2.492256 13 H 3.455940 3.793238 2.155885 2.492256 2.430000 14 C 3.766573 3.836806 3.616862 3.997494 4.502966 15 H 4.530625 4.666850 4.485095 4.704264 5.443025 16 H 3.971464 3.745768 3.944939 4.559026 4.679161 6 7 8 9 10 6 C 0.000000 7 H 1.073274 0.000000 8 H 1.074608 1.824459 0.000000 9 C 3.766575 4.530627 3.971467 0.000000 10 H 3.836810 4.666854 3.745774 1.076830 0.000000 11 C 3.616863 4.485096 3.944941 1.508221 2.196166 12 H 3.997495 4.704265 4.559027 2.137548 3.072824 13 H 4.502967 5.443026 4.679162 2.130547 2.562107 14 C 4.411302 4.942140 4.776451 1.315640 2.072389 15 H 4.942141 5.381286 5.198264 2.091055 2.415602 16 H 4.776449 5.198262 5.334174 2.092480 3.042210 11 12 13 14 15 11 C 0.000000 12 H 1.084983 0.000000 13 H 1.087041 1.751151 0.000000 14 C 2.506092 2.633796 3.166669 0.000000 15 H 3.486359 3.704718 4.076031 1.073274 0.000000 16 H 2.766456 2.445997 3.459934 1.074608 1.824459 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 -1.457433 -0.114501 -0.469420 2 1 0 -1.317802 -0.230088 -1.530883 3 6 0 -0.761076 1.072812 0.147108 4 1 0 -0.923864 1.081763 1.219772 5 1 0 -1.187902 1.988041 -0.255177 6 6 0 -2.197538 -0.980312 0.189006 7 1 0 -2.673606 -1.807283 -0.302314 8 1 0 -2.356684 -0.900429 1.248759 9 6 0 1.457434 -0.114500 0.469420 10 1 0 1.317804 -0.230085 1.530884 11 6 0 0.761077 1.072812 -0.147109 12 1 0 0.923864 1.081763 -1.219773 13 1 0 1.187902 1.988042 0.255175 14 6 0 2.197537 -0.980313 -0.189006 15 1 0 2.673605 -1.807284 0.302315 16 1 0 2.356681 -0.900432 -1.248759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7771326 2.1755871 1.7787735 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 218.6875497852 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) = -231.691664862 A.U. after 10 cycles Convg = 0.3320D-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 -0.000063174 0.000014984 -0.000125409 2 1 -0.000001179 -0.000026421 0.000011576 3 6 -0.000115327 0.000071668 0.000067647 4 1 0.000018461 0.000022400 -0.000016988 5 1 0.000014103 -0.000019554 0.000033249 6 6 0.000027325 -0.000061439 0.000029710 7 1 -0.000017688 0.000005978 -0.000001746 8 1 0.000015879 -0.000007605 -0.000004411 9 6 0.000063187 0.000014989 0.000125400 10 1 0.000001166 -0.000026428 -0.000011577 11 6 0.000115317 0.000071651 -0.000067641 12 1 -0.000018463 0.000022394 0.000016989 13 1 -0.000014101 -0.000019553 -0.000033249 14 6 -0.000027300 -0.000061426 -0.000029691 15 1 0.000017684 0.000005971 0.000001746 16 1 -0.000015889 -0.000007609 0.000004393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125409 RMS 0.000046854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111053 RMS 0.000035389 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -3.03D-06 DEPred=-3.21D-06 R= 9.42D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.2614D+00 3.7997D-01 Trust test= 9.42D-01 RLast= 1.27D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00158 0.00329 0.00662 0.01726 0.01982 Eigenvalues --- 0.03199 0.03199 0.03257 0.04122 0.04198 Eigenvalues --- 0.04443 0.05420 0.05496 0.09232 0.09510 Eigenvalues --- 0.12763 0.12796 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.20770 0.21936 Eigenvalues --- 0.21963 0.22000 0.28786 0.31567 0.32512 Eigenvalues --- 0.35410 0.35493 0.35513 0.35541 0.36440 Eigenvalues --- 0.36457 0.36784 0.36800 0.36899 0.36965 Eigenvalues --- 0.62925 0.63312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.42682691D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56728 0.45143 0.00014 -0.01500 -0.00385 Iteration 1 RMS(Cart)= 0.01255947 RMS(Int)= 0.00006234 Iteration 2 RMS(Cart)= 0.00008700 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 -0.00001 -0.00001 0.00001 -0.00001 2.03491 R2 2.85013 0.00011 0.00011 0.00007 0.00017 2.85030 R3 2.48620 0.00004 0.00006 -0.00003 0.00003 2.48623 R4 2.05032 -0.00002 -0.00009 0.00002 -0.00007 2.05025 R5 2.05421 -0.00003 -0.00008 -0.00006 -0.00014 2.05407 R6 2.92969 0.00011 0.00069 0.00016 0.00085 2.93054 R7 2.02819 0.00001 0.00004 -0.00001 0.00002 2.02822 R8 2.03072 0.00000 -0.00007 0.00003 -0.00004 2.03068 R9 2.03491 -0.00001 -0.00001 0.00001 -0.00001 2.03491 R10 2.85013 0.00011 0.00011 0.00007 0.00017 2.85030 R11 2.48620 0.00004 0.00006 -0.00003 0.00003 2.48623 R12 2.05032 -0.00002 -0.00009 0.00002 -0.00007 2.05025 R13 2.05421 -0.00003 -0.00008 -0.00006 -0.00014 2.05407 R14 2.02819 0.00001 0.00004 -0.00001 0.00002 2.02822 R15 2.03072 0.00000 -0.00007 0.00003 -0.00004 2.03068 A1 2.01261 0.00003 0.00013 -0.00004 0.00009 2.01269 A2 2.08935 -0.00002 -0.00014 0.00004 -0.00010 2.08925 A3 2.18123 -0.00001 0.00002 0.00000 0.00002 2.18125 A4 1.91916 0.00006 0.00039 0.00000 0.00039 1.91955 A5 1.90735 0.00001 -0.00002 0.00016 0.00014 1.90749 A6 1.95599 -0.00008 -0.00043 -0.00001 -0.00044 1.95556 A7 1.87550 -0.00002 -0.00005 0.00007 0.00002 1.87552 A8 1.91233 -0.00002 -0.00014 -0.00019 -0.00033 1.91200 A9 1.89155 0.00005 0.00026 -0.00003 0.00024 1.89179 A10 2.12644 0.00000 -0.00001 0.00004 0.00003 2.12647 A11 2.12696 0.00000 -0.00003 -0.00003 -0.00006 2.12690 A12 2.02978 0.00000 0.00004 -0.00001 0.00003 2.02981 A13 2.01261 0.00003 0.00013 -0.00004 0.00009 2.01269 A14 2.08935 -0.00002 -0.00014 0.00004 -0.00010 2.08925 A15 2.18123 -0.00001 0.00002 0.00000 0.00002 2.18125 A16 1.95599 -0.00008 -0.00043 -0.00001 -0.00044 1.95556 A17 1.91233 -0.00002 -0.00014 -0.00019 -0.00033 1.91200 A18 1.89155 0.00005 0.00026 -0.00003 0.00024 1.89179 A19 1.91916 0.00006 0.00039 0.00000 0.00039 1.91955 A20 1.90735 0.00001 -0.00002 0.00016 0.00014 1.90749 A21 1.87550 -0.00002 -0.00005 0.00007 0.00002 1.87552 A22 2.12644 0.00000 -0.00001 0.00004 0.00003 2.12647 A23 2.12696 0.00000 -0.00003 -0.00003 -0.00006 2.12690 A24 2.02978 0.00000 0.00004 -0.00001 0.00003 2.02981 D1 -3.09935 0.00001 -0.01127 0.00027 -0.01100 -3.11035 D2 1.12916 -0.00001 -0.01142 0.00009 -0.01133 1.11783 D3 -0.96788 -0.00003 -0.01146 0.00002 -0.01144 -0.97932 D4 0.04435 -0.00001 -0.01249 0.00010 -0.01239 0.03196 D5 -2.01032 -0.00003 -0.01264 -0.00008 -0.01272 -2.02304 D6 2.17583 -0.00005 -0.01268 -0.00015 -0.01283 2.16300 D7 -0.00138 -0.00003 -0.00046 -0.00015 -0.00062 -0.00199 D8 3.13715 -0.00003 -0.00053 0.00001 -0.00052 3.13663 D9 3.13802 0.00000 0.00081 0.00003 0.00083 3.13885 D10 -0.00665 0.00000 0.00073 0.00019 0.00093 -0.00572 D11 -1.11163 -0.00002 -0.00879 0.00033 -0.00846 -1.12008 D12 1.02374 -0.00001 -0.00869 0.00020 -0.00849 1.01525 D13 3.06535 -0.00002 -0.00868 0.00016 -0.00852 3.05683 D14 1.02374 -0.00001 -0.00869 0.00020 -0.00849 1.01525 D15 -3.12408 0.00000 -0.00858 0.00006 -0.00852 -3.13260 D16 -1.08247 -0.00001 -0.00857 0.00002 -0.00855 -1.09102 D17 3.06535 -0.00002 -0.00868 0.00016 -0.00852 3.05683 D18 -1.08247 -0.00001 -0.00857 0.00002 -0.00855 -1.09102 D19 0.95914 -0.00002 -0.00856 -0.00002 -0.00858 0.95056 D20 -0.96788 -0.00003 -0.01146 0.00002 -0.01144 -0.97932 D21 -3.09935 0.00001 -0.01127 0.00027 -0.01100 -3.11035 D22 1.12915 -0.00001 -0.01142 0.00009 -0.01133 1.11782 D23 2.17583 -0.00005 -0.01268 -0.00015 -0.01283 2.16299 D24 0.04435 -0.00001 -0.01249 0.00010 -0.01239 0.03196 D25 -2.01033 -0.00003 -0.01264 -0.00008 -0.01272 -2.02305 D26 -0.00138 -0.00003 -0.00046 -0.00015 -0.00062 -0.00199 D27 3.13715 -0.00003 -0.00053 0.00001 -0.00052 3.13663 D28 3.13802 0.00000 0.00081 0.00003 0.00083 3.13885 D29 -0.00665 0.00000 0.00073 0.00019 0.00093 -0.00572 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.037500 0.001800 NO RMS Displacement 0.012582 0.001200 NO Predicted change in Energy=-2.264572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519539 -0.119833 -0.205440 2 1 0 -1.581657 -0.224818 -1.275334 3 6 0 -0.722571 1.064632 0.281275 4 1 0 -0.690012 1.069230 1.365720 5 1 0 -1.213368 1.981761 -0.034150 6 6 0 -2.119372 -0.995888 0.571531 7 1 0 -2.676726 -1.820593 0.170085 8 1 0 -2.076242 -0.927001 1.643043 9 6 0 1.519543 -0.119831 0.205439 10 1 0 1.581662 -0.224814 1.275334 11 6 0 0.722573 1.064632 -0.281277 12 1 0 0.690014 1.069229 -1.365723 13 1 0 1.213369 1.981762 0.034146 14 6 0 2.119375 -0.995887 -0.571530 15 1 0 2.676729 -1.820591 -0.170083 16 1 0 2.076243 -0.927003 -1.643042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508313 2.196302 0.000000 4 H 2.137880 3.073233 1.084944 0.000000 5 H 2.130675 2.558352 1.086968 1.751071 0.000000 6 C 1.315657 2.072340 2.506201 2.634107 3.170817 7 H 2.091096 2.415555 3.486489 3.705085 4.079341 8 H 2.092445 3.042137 2.766485 2.446115 3.466760 9 C 3.066732 3.438190 2.536883 2.764462 3.455849 10 H 3.438191 4.063556 2.821402 2.615954 3.794194 11 C 2.536883 2.821401 1.550775 2.169796 2.156400 12 H 2.764462 2.615954 2.169796 3.060270 2.495729 13 H 3.455849 3.794194 2.156400 2.495729 2.427698 14 C 3.760743 3.845454 3.612432 3.988771 4.501371 15 H 4.527969 4.679949 4.481459 4.695179 5.441435 16 H 3.955740 3.742794 3.937381 4.548600 4.676643 6 7 8 9 10 6 C 0.000000 7 H 1.073285 0.000000 8 H 1.074590 1.824470 0.000000 9 C 3.760744 4.527970 3.955742 0.000000 10 H 3.845457 4.679952 3.742798 1.076826 0.000000 11 C 3.612433 4.481460 3.937382 1.508313 2.196302 12 H 3.988772 4.695179 4.548601 2.137880 3.073233 13 H 4.501371 5.441435 4.676643 2.130675 2.558352 14 C 4.390166 4.922673 4.744710 1.315657 2.072340 15 H 4.922673 5.364251 5.164945 2.091096 2.415555 16 H 4.744709 5.164944 5.295421 2.092445 3.042137 11 12 13 14 15 11 C 0.000000 12 H 1.084944 0.000000 13 H 1.086968 1.751071 0.000000 14 C 2.506201 2.634107 3.170818 0.000000 15 H 3.486489 3.705085 4.079341 1.073285 0.000000 16 H 2.766485 2.446115 3.466761 1.074590 1.824470 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 -1.460039 -0.109921 -0.468503 2 1 0 -1.333738 -0.214907 -1.532730 3 6 0 -0.760677 1.074543 0.150322 4 1 0 -0.918629 1.079140 1.223697 5 1 0 -1.188615 1.991672 -0.246216 6 6 0 -2.186727 -0.985976 0.191351 7 1 0 -2.665122 -1.810681 -0.301541 8 1 0 -2.332006 -0.917091 1.253844 9 6 0 1.460040 -0.109921 0.468503 10 1 0 1.333740 -0.214905 1.532731 11 6 0 0.760677 1.074543 -0.150322 12 1 0 0.918629 1.079139 -1.223697 13 1 0 1.188616 1.991672 0.246215 14 6 0 2.186726 -0.985977 -0.191350 15 1 0 2.665121 -1.810682 0.301541 16 1 0 2.332004 -0.917093 -1.253844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447578 2.1864581 1.7838239 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 218.7361793792 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) = -231.691667021 A.U. after 10 cycles Convg = 0.1399D-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 0.000006600 -0.000001902 -0.000000412 2 1 0.000000379 0.000002503 -0.000000727 3 6 -0.000022547 0.000003960 0.000014466 4 1 -0.000001636 -0.000001781 0.000001463 5 1 0.000004452 -0.000004819 -0.000001193 6 6 -0.000001673 0.000002907 0.000000498 7 1 0.000000943 -0.000000609 0.000000685 8 1 0.000000114 -0.000000254 0.000000024 9 6 -0.000006600 -0.000001905 0.000000411 10 1 -0.000000384 0.000002499 0.000000727 11 6 0.000022545 0.000003956 -0.000014463 12 1 0.000001634 -0.000001783 -0.000001463 13 1 -0.000004449 -0.000004818 0.000001190 14 6 0.000001680 0.000002911 -0.000000493 15 1 -0.000000942 -0.000000609 -0.000000686 16 1 -0.000000116 -0.000000255 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022547 RMS 0.000005963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017828 RMS 0.000003224 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -2.16D-06 DEPred=-2.26D-06 R= 9.54D-01 SS= 1.41D+00 RLast= 4.88D-02 DXNew= 3.2614D+00 1.4634D-01 Trust test= 9.54D-01 RLast= 4.88D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00164 0.00339 0.00662 0.01726 0.01996 Eigenvalues --- 0.03199 0.03199 0.03262 0.04125 0.04244 Eigenvalues --- 0.04437 0.05421 0.05504 0.09227 0.09527 Eigenvalues --- 0.12760 0.12825 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.20579 0.21909 Eigenvalues --- 0.21963 0.22000 0.28710 0.31567 0.32537 Eigenvalues --- 0.35404 0.35410 0.35513 0.35544 0.36446 Eigenvalues --- 0.36457 0.36784 0.36801 0.36899 0.36963 Eigenvalues --- 0.62925 0.63391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.53114690D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96012 0.03366 0.00972 -0.00494 0.00144 Iteration 1 RMS(Cart)= 0.00005747 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85030 -0.00001 -0.00001 -0.00001 -0.00001 2.85028 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R5 2.05407 -0.00001 0.00000 -0.00002 -0.00002 2.05406 R6 2.93054 0.00002 -0.00001 0.00007 0.00007 2.93061 R7 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85030 -0.00001 -0.00001 -0.00001 -0.00001 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05407 -0.00001 0.00000 -0.00002 -0.00002 2.05406 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A2 2.08925 0.00000 0.00001 0.00001 0.00002 2.08927 A3 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18123 A4 1.91955 0.00000 -0.00001 0.00001 0.00000 1.91955 A5 1.90749 0.00000 0.00000 0.00000 0.00001 1.90750 A6 1.95556 -0.00001 -0.00001 -0.00003 -0.00004 1.95551 A7 1.87552 0.00000 0.00000 0.00002 0.00002 1.87554 A8 1.91200 0.00000 0.00001 0.00002 0.00003 1.91203 A9 1.89179 0.00000 0.00001 -0.00003 -0.00002 1.89177 A10 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A11 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A14 2.08925 0.00000 0.00001 0.00001 0.00002 2.08927 A15 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18123 A16 1.95556 -0.00001 -0.00001 -0.00003 -0.00004 1.95551 A17 1.91200 0.00000 0.00001 0.00002 0.00003 1.91203 A18 1.89179 0.00000 0.00001 -0.00003 -0.00002 1.89177 A19 1.91955 0.00000 -0.00001 0.00001 0.00000 1.91955 A20 1.90749 0.00000 0.00000 0.00000 0.00001 1.90750 A21 1.87552 0.00000 0.00000 0.00002 0.00002 1.87554 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -3.11035 0.00000 0.00006 -0.00003 0.00003 -3.11032 D2 1.11783 0.00000 0.00007 -0.00007 0.00000 1.11782 D3 -0.97932 0.00000 0.00006 -0.00002 0.00004 -0.97928 D4 0.03196 0.00000 0.00006 0.00000 0.00006 0.03203 D5 -2.02304 0.00000 0.00006 -0.00003 0.00003 -2.02301 D6 2.16300 0.00000 0.00006 0.00002 0.00007 2.16307 D7 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00195 D8 3.13663 0.00000 -0.00002 0.00003 0.00002 3.13664 D9 3.13885 0.00000 0.00003 -0.00002 0.00001 3.13886 D10 -0.00572 0.00000 -0.00001 0.00000 -0.00002 -0.00574 D11 -1.12008 0.00000 0.00002 0.00002 0.00004 -1.12004 D12 1.01525 0.00000 0.00000 0.00003 0.00003 1.01529 D13 3.05683 0.00000 0.00001 0.00006 0.00007 3.05690 D14 1.01525 0.00000 0.00000 0.00003 0.00003 1.01529 D15 -3.13260 0.00000 -0.00002 0.00004 0.00003 -3.13257 D16 -1.09102 0.00000 0.00000 0.00007 0.00006 -1.09096 D17 3.05683 0.00000 0.00001 0.00006 0.00007 3.05690 D18 -1.09102 0.00000 0.00000 0.00007 0.00006 -1.09096 D19 0.95056 0.00000 0.00001 0.00009 0.00010 0.95066 D20 -0.97932 0.00000 0.00006 -0.00002 0.00004 -0.97928 D21 -3.11035 0.00000 0.00006 -0.00003 0.00003 -3.11032 D22 1.11782 0.00000 0.00007 -0.00007 0.00000 1.11782 D23 2.16299 0.00000 0.00006 0.00002 0.00007 2.16307 D24 0.03196 0.00000 0.00006 0.00000 0.00006 0.03203 D25 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02302 D26 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00195 D27 3.13663 0.00000 -0.00002 0.00003 0.00002 3.13664 D28 3.13885 0.00000 0.00003 -0.00002 0.00001 3.13886 D29 -0.00572 0.00000 -0.00001 0.00000 -0.00002 -0.00573 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.949388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0849 -DE/DX = 0.0 ! ! R5 R(3,5) 1.087 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,13) 1.087 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3187 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7051 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9761 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.982 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.2911 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0451 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4593 -DE/DX = 0.0 ! ! A8 A(4,3,11) 109.5496 -DE/DX = 0.0 ! ! A9 A(5,3,11) 108.3913 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8379 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8624 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2995 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3187 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7051 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9761 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0451 -DE/DX = 0.0 ! ! A17 A(3,11,12) 109.5496 -DE/DX = 0.0 ! ! A18 A(3,11,13) 108.3913 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.982 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.2911 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4593 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8379 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2995 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -178.2099 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.0467 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1108 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 1.8315 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -115.9119 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.9306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.1141 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7154 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.8428 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3276 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.176 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 58.1696 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 175.1435 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 58.1696 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -179.4848 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5109 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 175.1435 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5109 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) 54.4629 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1109 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -178.21 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 64.0466 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9305 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 1.8314 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -115.912 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -0.1141 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 179.7154 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 179.8428 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -0.3276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519539 -0.119833 -0.205440 2 1 0 -1.581657 -0.224818 -1.275334 3 6 0 -0.722571 1.064632 0.281275 4 1 0 -0.690012 1.069230 1.365720 5 1 0 -1.213368 1.981761 -0.034150 6 6 0 -2.119372 -0.995888 0.571531 7 1 0 -2.676726 -1.820593 0.170085 8 1 0 -2.076242 -0.927001 1.643043 9 6 0 1.519543 -0.119831 0.205439 10 1 0 1.581662 -0.224814 1.275334 11 6 0 0.722573 1.064632 -0.281277 12 1 0 0.690014 1.069229 -1.365723 13 1 0 1.213369 1.981762 0.034146 14 6 0 2.119375 -0.995887 -0.571530 15 1 0 2.676729 -1.820591 -0.170083 16 1 0 2.076243 -0.927003 -1.643042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508313 2.196302 0.000000 4 H 2.137880 3.073233 1.084944 0.000000 5 H 2.130675 2.558352 1.086968 1.751071 0.000000 6 C 1.315657 2.072340 2.506201 2.634107 3.170817 7 H 2.091096 2.415555 3.486489 3.705085 4.079341 8 H 2.092445 3.042137 2.766485 2.446115 3.466760 9 C 3.066732 3.438190 2.536883 2.764462 3.455849 10 H 3.438191 4.063556 2.821402 2.615954 3.794194 11 C 2.536883 2.821401 1.550775 2.169796 2.156400 12 H 2.764462 2.615954 2.169796 3.060270 2.495729 13 H 3.455849 3.794194 2.156400 2.495729 2.427698 14 C 3.760743 3.845454 3.612432 3.988771 4.501371 15 H 4.527969 4.679949 4.481459 4.695179 5.441435 16 H 3.955740 3.742794 3.937381 4.548600 4.676643 6 7 8 9 10 6 C 0.000000 7 H 1.073285 0.000000 8 H 1.074590 1.824470 0.000000 9 C 3.760744 4.527970 3.955742 0.000000 10 H 3.845457 4.679952 3.742798 1.076826 0.000000 11 C 3.612433 4.481460 3.937382 1.508313 2.196302 12 H 3.988772 4.695179 4.548601 2.137880 3.073233 13 H 4.501371 5.441435 4.676643 2.130675 2.558352 14 C 4.390166 4.922673 4.744710 1.315657 2.072340 15 H 4.922673 5.364251 5.164945 2.091096 2.415555 16 H 4.744709 5.164944 5.295421 2.092445 3.042137 11 12 13 14 15 11 C 0.000000 12 H 1.084944 0.000000 13 H 1.086968 1.751071 0.000000 14 C 2.506201 2.634107 3.170818 0.000000 15 H 3.486489 3.705085 4.079341 1.073285 0.000000 16 H 2.766485 2.446115 3.466761 1.074590 1.824470 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 -1.460039 -0.109921 -0.468503 2 1 0 -1.333738 -0.214907 -1.532730 3 6 0 -0.760677 1.074543 0.150322 4 1 0 -0.918629 1.079140 1.223697 5 1 0 -1.188615 1.991672 -0.246216 6 6 0 -2.186727 -0.985976 0.191351 7 1 0 -2.665122 -1.810681 -0.301541 8 1 0 -2.332006 -0.917091 1.253844 9 6 0 1.460040 -0.109921 0.468503 10 1 0 1.333740 -0.214905 1.532731 11 6 0 0.760677 1.074543 -0.150322 12 1 0 0.918629 1.079139 -1.223697 13 1 0 1.188616 1.991672 0.246215 14 6 0 2.186726 -0.985977 -0.191350 15 1 0 2.665121 -1.810682 0.301541 16 1 0 2.332004 -0.917093 -1.253844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447578 2.1864581 1.7838239 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44020 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90492 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40428 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48700 1.62137 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72966 1.76961 1.97845 2.18681 2.25563 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266727 0.398151 0.267087 -0.050528 -0.048816 0.549010 2 H 0.398151 0.461025 -0.041262 0.002267 -0.000154 -0.040207 3 C 0.267087 -0.041262 5.458643 0.391220 0.387701 -0.078343 4 H -0.050528 0.002267 0.391220 0.501015 -0.023226 0.001954 5 H -0.048816 -0.000154 0.387701 -0.023226 0.503818 0.000533 6 C 0.549010 -0.040207 -0.078343 0.001954 0.000533 5.187654 7 H -0.051147 -0.002165 0.002631 0.000056 -0.000064 0.396374 8 H -0.055067 0.002328 -0.001964 0.002358 0.000080 0.399977 9 C 0.001765 0.000186 -0.090294 -0.001258 0.003922 0.000696 10 H 0.000186 0.000019 -0.000403 0.001946 -0.000024 0.000060 11 C -0.090294 -0.000403 0.248401 -0.041204 -0.045025 0.000848 12 H -0.001258 0.001946 -0.041204 0.002909 -0.001294 0.000080 13 H 0.003922 -0.000024 -0.045025 -0.001294 -0.001409 -0.000049 14 C 0.000696 0.000060 0.000848 0.000080 -0.000049 -0.000064 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 16 H 0.000027 0.000028 0.000001 0.000004 0.000000 0.000000 7 8 9 10 11 12 1 C -0.051147 -0.055067 0.001765 0.000186 -0.090294 -0.001258 2 H -0.002165 0.002328 0.000186 0.000019 -0.000403 0.001946 3 C 0.002631 -0.001964 -0.090294 -0.000403 0.248401 -0.041204 4 H 0.000056 0.002358 -0.001258 0.001946 -0.041204 0.002909 5 H -0.000064 0.000080 0.003922 -0.000024 -0.045025 -0.001294 6 C 0.396374 0.399977 0.000696 0.000060 0.000848 0.000080 7 H 0.467187 -0.021817 0.000006 0.000001 -0.000071 0.000001 8 H -0.021817 0.472000 0.000027 0.000028 0.000001 0.000004 9 C 0.000006 0.000027 5.266727 0.398151 0.267087 -0.050528 10 H 0.000001 0.000028 0.398151 0.461025 -0.041262 0.002267 11 C -0.000071 0.000001 0.267087 -0.041262 5.458643 0.391220 12 H 0.000001 0.000004 -0.050528 0.002267 0.391220 0.501015 13 H 0.000001 0.000000 -0.048816 -0.000154 0.387701 -0.023226 14 C 0.000004 0.000000 0.549010 -0.040207 -0.078343 0.001954 15 H 0.000000 0.000000 -0.051147 -0.002165 0.002631 0.000056 16 H 0.000000 0.000000 -0.055067 0.002328 -0.001964 0.002358 13 14 15 16 1 C 0.003922 0.000696 0.000006 0.000027 2 H -0.000024 0.000060 0.000001 0.000028 3 C -0.045025 0.000848 -0.000071 0.000001 4 H -0.001294 0.000080 0.000001 0.000004 5 H -0.001409 -0.000049 0.000001 0.000000 6 C -0.000049 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.048816 0.549010 -0.051147 -0.055067 10 H -0.000154 -0.040207 -0.002165 0.002328 11 C 0.387701 -0.078343 0.002631 -0.001964 12 H -0.023226 0.001954 0.000056 0.002358 13 H 0.503818 0.000533 -0.000064 0.000080 14 C 0.000533 5.187654 0.396374 0.399977 15 H -0.000064 0.396374 0.467187 -0.021817 16 H 0.000080 0.399977 -0.021817 0.472000 Mulliken atomic charges: 1 1 C -0.190467 2 H 0.218205 3 C -0.457966 4 H 0.213699 5 H 0.224006 6 C -0.418526 7 H 0.209004 8 H 0.202045 9 C -0.190467 10 H 0.218205 11 C -0.457966 12 H 0.213699 13 H 0.224006 14 C -0.418526 15 H 0.209004 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027738 3 C -0.020261 6 C -0.007477 9 C 0.027738 11 C -0.020261 14 C -0.007477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7342 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6185 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9032 YY= 0.4400 ZZ= 2.4632 XY= 0.0000 XZ= -0.6185 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2398 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2188 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8678 YYZ= 0.0000 XYZ= -0.3093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2080 YYYY= -250.2930 ZZZZ= -92.9478 XXXY= 0.0000 XXXZ= -8.4421 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2479 ZZZY= 0.0000 XXYY= -136.6699 XXZZ= -121.0302 YYZZ= -59.6700 XXYZ= 0.0000 YYXZ= 3.8709 ZZXY= 0.0000 N-N= 2.187361793792D+02 E-N=-9.757233769389D+02 KE= 2.312792929523D+02 1|1|UNPC-CHWS-111|FOpt|RHF|3-21G|C6H10|YY2809|04-Nov-2011|0||# opt hf/ 3-21g geom=connectivity||transition_c2h_thirdopt_irc_i||0,1|C,-1.51953 93575,-0.1198325549,-0.2054398402|H,-1.581656692,-0.2248182387,-1.2753 340075|C,-0.7225705382,1.0646320466,0.2812747367|H,-0.6900115237,1.069 2298259,1.3657204683|H,-1.2133678309,1.9817608519,-0.0341495596|C,-2.1 193716252,-0.995887525,0.5715307396|H,-2.6767255173,-1.8205928479,0.17 00848298|H,-2.0762416915,-0.9270013711,1.643042574|C,1.5195429458,-0.1 198305403,0.2054391808|H,1.581661704,-0.2248137352,1.27533351|C,0.7225 72854,1.0646324957,-0.2812770869|H,0.6900138334,1.0692287172,-1.365722 8256|H,1.2133690761,1.9817623012,0.0341459387|C,2.1193745405,-0.995887 066,-0.5715301657|H,2.6767292369,-1.8205912754,-0.1700830855|H,2.07624 32556,-0.927003344,-1.6430420969||Version=IA32W-G09RevB.01|State=1-A|H F=-231.691667|RMSD=1.399e-009|RMSF=5.963e-006|Dipole=0.,0.1496737,0.|Q uadrupole=-2.1946474,0.3271421,1.8675053,-0.0000006,0.2566067,0.000003 3|PG=C01 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 12:21:48 2011.