Entering Link 1 = C:\G03W\l1.exe PID= 4092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2011 ****************************************** %chk=GAU3.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 5 D4 0 H 7 B7 1 A6 4 D5 0 H 7 B8 1 A7 4 D6 0 C 7 B9 1 A8 4 D7 0 H 10 B10 7 A9 1 D8 0 C 4 B11 1 A10 10 D9 0 H 12 B12 4 A11 1 D10 0 H 12 B13 4 A12 1 D11 0 C 12 B14 4 A13 1 D12 0 H 15 B15 12 A14 4 D13 0 Variables: B1 1.08523 B2 1.08461 B3 1.55526 B4 1.08462 B5 1.08523 B6 2.50202 B7 1.07344 B8 1.07477 B9 1.31643 B10 1.07567 B11 2.50201 B12 1.07477 B13 1.07343 B14 1.31642 B15 1.07568 A1 107.95008 A2 108.77121 A3 108.77448 A4 108.30699 A5 118.45886 A6 151.71757 A7 91.99787 A8 29.85353 A9 119.53337 A10 123.44531 A11 91.99997 A12 151.71451 A13 29.85225 A14 119.53367 D1 117.31061 D2 -53.62257 D3 63.46048 D4 -147.22554 D5 -81.30928 D6 98.15279 D7 -82.71715 D8 179.42502 D9 37.25686 D10 -107.76852 D11 72.81127 D12 71.38471 D13 179.43713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 estimate D2E/DX2 ! ! R2 R(1,3) 1.0846 estimate D2E/DX2 ! ! R3 R(1,4) 1.5553 estimate D2E/DX2 ! ! R4 R(1,10) 1.5099 estimate D2E/DX2 ! ! R5 R(4,5) 1.0846 estimate D2E/DX2 ! ! R6 R(4,6) 1.0852 estimate D2E/DX2 ! ! R7 R(4,15) 1.5099 estimate D2E/DX2 ! ! R8 R(7,8) 1.0734 estimate D2E/DX2 ! ! R9 R(7,9) 1.0748 estimate D2E/DX2 ! ! R10 R(7,10) 1.3164 estimate D2E/DX2 ! ! R11 R(10,11) 1.0757 estimate D2E/DX2 ! ! R12 R(12,13) 1.0748 estimate D2E/DX2 ! ! R13 R(12,14) 1.0734 estimate D2E/DX2 ! ! R14 R(12,15) 1.3164 estimate D2E/DX2 ! ! R15 R(15,16) 1.0757 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9501 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3061 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.8667 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7712 estimate D2E/DX2 ! ! A5 A(3,1,10) 109.445 estimate D2E/DX2 ! ! A6 A(4,1,10) 112.3919 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7745 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.307 estimate D2E/DX2 ! ! A9 A(1,4,15) 112.3918 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.9476 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.4459 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.8643 estimate D2E/DX2 ! ! A13 A(8,7,9) 116.2832 estimate D2E/DX2 ! ! A14 A(8,7,10) 121.8688 estimate D2E/DX2 ! ! A15 A(9,7,10) 121.8475 estimate D2E/DX2 ! ! A16 A(1,10,7) 124.4246 estimate D2E/DX2 ! ! A17 A(1,10,11) 116.0398 estimate D2E/DX2 ! ! A18 A(7,10,11) 119.5334 estimate D2E/DX2 ! ! A19 A(13,12,14) 116.284 estimate D2E/DX2 ! ! A20 A(13,12,15) 121.8486 estimate D2E/DX2 ! ! A21 A(14,12,15) 121.8672 estimate D2E/DX2 ! ! A22 A(4,15,12) 124.4267 estimate D2E/DX2 ! ! A23 A(4,15,16) 116.0374 estimate D2E/DX2 ! ! A24 A(12,15,16) 119.5337 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 63.4612 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.4557 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -57.8946 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -53.6226 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 63.4605 estimate D2E/DX2 ! ! D6 D(3,1,4,15) -174.9784 estimate D2E/DX2 ! ! D7 D(10,1,4,5) -174.9752 estimate D2E/DX2 ! ! D8 D(10,1,4,6) -57.8921 estimate D2E/DX2 ! ! D9 D(10,1,4,15) 63.669 estimate D2E/DX2 ! ! D10 D(2,1,10,7) -129.9242 estimate D2E/DX2 ! ! D11 D(2,1,10,11) 50.6326 estimate D2E/DX2 ! ! D12 D(3,1,10,7) -11.5597 estimate D2E/DX2 ! ! D13 D(3,1,10,11) 168.9971 estimate D2E/DX2 ! ! D14 D(4,1,10,7) 109.4069 estimate D2E/DX2 ! ! D15 D(4,1,10,11) -70.0364 estimate D2E/DX2 ! ! D16 D(1,4,15,12) -121.2134 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 59.3317 estimate D2E/DX2 ! ! D18 D(5,4,15,12) 117.8154 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -61.6395 estimate D2E/DX2 ! ! D20 D(6,4,15,12) -0.5451 estimate D2E/DX2 ! ! D21 D(6,4,15,16) 180.0 estimate D2E/DX2 ! ! D22 D(8,7,10,1) -179.2146 estimate D2E/DX2 ! ! D23 D(8,7,10,11) 0.2104 estimate D2E/DX2 ! ! D24 D(9,7,10,1) 1.0235 estimate D2E/DX2 ! ! D25 D(9,7,10,11) -179.5515 estimate D2E/DX2 ! ! D26 D(13,12,15,4) 0.9963 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -179.5666 estimate D2E/DX2 ! ! D28 D(14,12,15,4) -179.2041 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 0.233 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085228 3 1 0 1.031817 0.000000 -0.334264 4 6 0 -0.684325 1.308397 -0.488497 5 1 0 -0.090634 2.155554 -0.162534 6 1 0 -0.693012 1.303889 -1.573683 7 6 0 -0.194765 -2.049806 -1.421436 8 1 0 -0.730539 -2.913807 -1.765990 9 1 0 0.774212 -1.885871 -1.856564 10 6 0 -0.694591 -1.238563 -0.513112 11 1 0 -1.665420 -1.442151 -0.097041 12 6 0 -3.162053 1.563319 -0.724994 13 1 0 -3.099390 1.545251 -1.797787 14 1 0 -4.144872 1.675114 -0.308068 15 6 0 -2.093270 1.450711 0.035254 16 1 0 -2.199812 1.466573 1.105526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085228 0.000000 3 H 1.084610 1.754880 0.000000 4 C 1.555260 2.157965 2.163523 0.000000 5 H 2.163572 2.492295 2.436349 1.084618 0.000000 6 H 2.157978 3.041414 2.492252 1.085230 1.754860 7 C 2.502023 3.243918 2.624529 3.519598 4.390982 8 H 3.484635 4.141667 3.694050 4.411477 5.355274 9 H 2.757307 3.579113 2.437266 3.768592 4.466633 10 C 1.509894 2.138033 2.132255 2.547100 3.465213 11 H 2.205184 2.500236 3.067761 2.946404 3.927813 12 C 3.601133 3.964776 4.492792 2.502009 3.178162 13 H 3.902058 4.506196 4.647211 2.757332 3.478382 14 H 4.481169 4.682654 5.441030 3.484598 4.085199 15 C 2.547074 2.754776 3.465152 1.509866 2.132247 16 H 2.865693 2.643940 3.829785 2.205137 2.555642 6 7 8 9 10 6 H 0.000000 7 C 3.393921 0.000000 8 H 4.222244 1.073437 0.000000 9 H 3.522405 1.074769 1.824590 0.000000 10 C 2.754791 1.316432 2.092233 2.093144 0.000000 11 H 3.266004 2.070288 2.413538 3.040495 1.075672 12 C 2.623688 4.726997 5.200057 5.354581 3.739493 13 H 2.428813 4.637124 5.049323 5.175021 3.896546 14 H 3.695257 5.542379 5.902661 6.267044 4.520619 15 C 2.137980 4.240270 4.914320 4.788968 3.080455 16 H 3.078161 4.771862 5.439862 5.371934 3.493342 11 12 13 14 15 11 H 0.000000 12 C 3.415712 0.000000 13 H 3.724699 1.074774 0.000000 14 H 3.988679 1.073434 1.824599 0.000000 15 C 2.927321 1.316417 2.093145 2.092199 0.000000 16 H 3.192556 2.070283 3.040503 2.413503 1.075679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.722842 0.998777 -0.244186 2 1 0 -0.560478 1.454730 -1.215507 3 1 0 -1.379544 1.648272 0.324387 4 6 0 0.646510 0.907093 0.487457 5 1 0 1.019615 1.911301 0.657028 6 1 0 0.485676 0.442310 1.454842 7 6 0 -2.450411 -0.746219 0.236036 8 1 0 -2.873742 -1.722105 0.092137 9 1 0 -2.954940 -0.107339 0.937755 10 6 0 -1.375754 -0.352004 -0.414119 11 1 0 -0.904508 -1.019626 -1.113603 12 6 0 2.270633 -0.964961 0.144402 13 1 0 2.058922 -1.376520 1.114421 14 1 0 2.999761 -1.487748 -0.444942 15 6 0 1.666435 0.117825 -0.297720 16 1 0 1.901815 0.493657 -1.277737 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6917130 1.9686452 1.6944687 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 217.7791961439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692179192 A.U. after 12 cycles Convg = 0.2725D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** 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 -- -11.17228 -11.16895 -11.16825 -11.16804 -11.15764 Alpha occ. eigenvalues -- -11.15463 -1.09876 -1.04975 -0.97647 -0.86538 Alpha occ. eigenvalues -- -0.76759 -0.74490 -0.65513 -0.63541 -0.60040 Alpha occ. eigenvalues -- -0.59431 -0.55286 -0.52157 -0.50338 -0.47587 Alpha occ. eigenvalues -- -0.46379 -0.36874 -0.35288 Alpha virt. eigenvalues -- 0.18877 0.19163 0.28942 0.29816 0.30599 Alpha virt. eigenvalues -- 0.31137 0.33362 0.36257 0.36529 0.37333 Alpha virt. eigenvalues -- 0.38140 0.38762 0.44017 0.50275 0.52665 Alpha virt. eigenvalues -- 0.59884 0.60615 0.85638 0.88413 0.94415 Alpha virt. eigenvalues -- 0.94741 0.96586 1.01273 1.03061 1.03974 Alpha virt. eigenvalues -- 1.08955 1.09444 1.11713 1.12004 1.14541 Alpha virt. eigenvalues -- 1.17430 1.19625 1.29222 1.31641 1.34789 Alpha virt. eigenvalues -- 1.34936 1.38364 1.39536 1.40914 1.43395 Alpha virt. eigenvalues -- 1.44900 1.52930 1.58913 1.63869 1.64093 Alpha virt. eigenvalues -- 1.75034 1.76511 1.99974 2.10130 2.31841 Alpha virt. eigenvalues -- 2.49618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458091 0.384197 0.393778 0.248804 -0.044500 -0.042967 2 H 0.384197 0.514785 -0.022808 -0.048960 -0.000718 0.003278 3 H 0.393778 -0.022808 0.492625 -0.038688 -0.001858 -0.001097 4 C 0.248804 -0.048960 -0.038688 5.449312 0.385674 0.388568 5 H -0.044500 -0.000718 -0.001858 0.385674 0.504914 -0.021965 6 H -0.042967 0.003278 -0.001097 0.388568 -0.021965 0.493262 7 C -0.081689 0.001502 0.001493 0.000322 -0.000030 0.001398 8 H 0.002611 -0.000062 0.000052 -0.000063 0.000001 -0.000013 9 H -0.001864 0.000061 0.002363 0.000029 -0.000002 0.000090 10 C 0.268257 -0.047199 -0.050553 -0.089164 0.004038 -0.000259 11 H -0.038247 -0.000658 0.002148 -0.000611 -0.000007 0.000180 12 C 0.000831 0.000112 -0.000050 -0.079488 0.000701 0.001765 13 H 0.000010 0.000004 -0.000001 -0.001848 0.000072 0.002302 14 H -0.000072 0.000001 0.000001 0.002638 -0.000064 0.000068 15 C -0.088048 -0.001155 0.003539 0.270562 -0.048682 -0.049738 16 H -0.000149 0.001895 -0.000033 -0.039552 -0.000353 0.002200 7 8 9 10 11 12 1 C -0.081689 0.002611 -0.001864 0.268257 -0.038247 0.000831 2 H 0.001502 -0.000062 0.000061 -0.047199 -0.000658 0.000112 3 H 0.001493 0.000052 0.002363 -0.050553 0.002148 -0.000050 4 C 0.000322 -0.000063 0.000029 -0.089164 -0.000611 -0.079488 5 H -0.000030 0.000001 -0.000002 0.004038 -0.000007 0.000701 6 H 0.001398 -0.000013 0.000090 -0.000259 0.000180 0.001765 7 C 5.198866 0.396688 0.399740 0.542159 -0.040574 0.000040 8 H 0.396688 0.466533 -0.021923 -0.051076 -0.002027 0.000000 9 H 0.399740 -0.021923 0.472986 -0.055174 0.002254 -0.000001 10 C 0.542159 -0.051076 -0.055174 5.283109 0.397335 0.000513 11 H -0.040574 -0.002027 0.002254 0.397335 0.446246 0.000719 12 C 0.000040 0.000000 -0.000001 0.000513 0.000719 5.192425 13 H 0.000005 0.000000 0.000000 0.000052 0.000009 0.399512 14 H 0.000000 0.000000 0.000000 0.000005 0.000016 0.395878 15 C 0.000133 0.000000 -0.000001 -0.000031 0.003062 0.543973 16 H 0.000002 0.000000 0.000000 0.000162 0.000051 -0.041326 13 14 15 16 1 C 0.000010 -0.000072 -0.088048 -0.000149 2 H 0.000004 0.000001 -0.001155 0.001895 3 H -0.000001 0.000001 0.003539 -0.000033 4 C -0.001848 0.002638 0.270562 -0.039552 5 H 0.000072 -0.000064 -0.048682 -0.000353 6 H 0.002302 0.000068 -0.049738 0.002200 7 C 0.000005 0.000000 0.000133 0.000002 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 10 C 0.000052 0.000005 -0.000031 0.000162 11 H 0.000009 0.000016 0.003062 0.000051 12 C 0.399512 0.395878 0.543973 -0.041326 13 H 0.465134 -0.021566 -0.054073 0.002296 14 H -0.021566 0.467956 -0.051733 -0.002063 15 C -0.054073 -0.051733 5.287009 0.397820 16 H 0.002296 -0.002063 0.397820 0.460372 Mulliken atomic charges: 1 1 C -0.459044 2 H 0.215725 3 H 0.219088 4 C -0.447534 5 H 0.222780 6 H 0.222929 7 C -0.420056 8 H 0.209278 9 H 0.201442 10 C -0.202172 11 H 0.230103 12 C -0.415607 13 H 0.208092 14 H 0.208934 15 C -0.212638 16 H 0.218679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024230 2 H 0.000000 3 H 0.000000 4 C -0.001824 5 H 0.000000 6 H 0.000000 7 C -0.009336 8 H 0.000000 9 H 0.000000 10 C 0.027931 11 H 0.000000 12 C 0.001419 13 H 0.000000 14 H 0.000000 15 C 0.006040 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 763.9260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1193 Y= 0.2860 Z= -0.0554 Tot= 0.3148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4292 YY= -37.7795 ZZ= -38.4140 XY= -0.5561 XZ= -2.1916 YZ= 0.0743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5550 YY= 1.0947 ZZ= 0.4603 XY= -0.5561 XZ= -2.1916 YZ= 0.0743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1391 YYY= -0.0840 ZZZ= -0.2608 XYY= -0.1174 XXY= -6.2240 XXZ= 1.9797 XZZ= 2.6127 YZZ= 0.3219 YYZ= -0.1108 XYZ= -2.0732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.7943 YYYY= -217.2511 ZZZZ= -96.4234 XXXY= -8.2810 XXXZ= -30.5838 YYYX= 3.4330 YYYZ= 1.9361 ZZZX= -3.4157 ZZZY= -2.1271 XXYY= -145.6000 XXZZ= -139.8197 YYZZ= -52.0402 XXYZ= 1.7867 YYXZ= 0.8480 ZZXY= -2.7607 N-N= 2.177791961439D+02 E-N=-9.737854359975D+02 KE= 2.312766675589D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256957 0.001430453 -0.000200193 2 1 0.000906483 -0.000979586 0.000974868 3 1 0.000089988 0.000205199 0.000785565 4 6 -0.001576577 -0.004690330 -0.003207377 5 1 0.000884160 0.000634614 0.001087401 6 1 -0.000321341 0.001103438 0.000967099 7 6 0.000588456 0.000307857 0.000345657 8 1 -0.000019113 0.000061222 0.000088310 9 1 0.000061480 0.000004717 -0.000233594 10 6 -0.001053025 0.000062124 0.000546352 11 1 -0.000141648 0.001226425 -0.000762938 12 6 -0.000639595 -0.000802240 0.000121237 13 1 0.000167654 0.000385894 0.000346386 14 1 -0.000082010 -0.000263090 0.000093131 15 6 0.000041435 0.001130397 -0.002150653 16 1 0.000836697 0.000182906 0.001198749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690330 RMS 0.001105092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003538854 RMS 0.000794479 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27209 0.31361 0.31364 Eigenvalues --- 0.35370 0.35370 0.35442 0.35443 0.36521 Eigenvalues --- 0.36522 0.36633 0.36634 0.36799 0.36799 Eigenvalues --- 0.62829 0.628331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38757341D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05884570 RMS(Int)= 0.00176814 Iteration 2 RMS(Cart)= 0.00220547 RMS(Int)= 0.00003113 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00003109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05078 0.00097 0.00000 0.00275 0.00275 2.05354 R2 2.04962 -0.00016 0.00000 -0.00044 -0.00044 2.04917 R3 2.93902 -0.00116 0.00000 -0.00426 -0.00426 2.93475 R4 2.85329 -0.00110 0.00000 -0.00350 -0.00350 2.84979 R5 2.04963 0.00131 0.00000 0.00368 0.00368 2.05331 R6 2.05079 -0.00097 0.00000 -0.00274 -0.00274 2.04805 R7 2.85323 -0.00038 0.00000 -0.00120 -0.00120 2.85203 R8 2.02850 -0.00007 0.00000 -0.00018 -0.00018 2.02832 R9 2.03102 0.00015 0.00000 0.00041 0.00041 2.03143 R10 2.48770 -0.00013 0.00000 -0.00021 -0.00021 2.48749 R11 2.03273 -0.00040 0.00000 -0.00109 -0.00109 2.03163 R12 2.03103 -0.00034 0.00000 -0.00093 -0.00093 2.03009 R13 2.02850 0.00008 0.00000 0.00023 0.00023 2.02872 R14 2.48767 0.00007 0.00000 0.00011 0.00011 2.48777 R15 2.03274 0.00111 0.00000 0.00304 0.00304 2.03578 A1 1.88408 -0.00100 0.00000 -0.00555 -0.00559 1.87850 A2 1.89030 0.00162 0.00000 0.00894 0.00890 1.89920 A3 1.91754 0.00062 0.00000 -0.00042 -0.00039 1.91714 A4 1.89842 0.00120 0.00000 0.00730 0.00730 1.90572 A5 1.91018 0.00119 0.00000 0.00585 0.00588 1.91606 A6 1.96161 -0.00354 0.00000 -0.01575 -0.01573 1.94588 A7 1.89847 -0.00035 0.00000 -0.00905 -0.00913 1.88934 A8 1.89031 0.00132 0.00000 0.01528 0.01529 1.90560 A9 1.96161 -0.00109 0.00000 -0.00545 -0.00552 1.95608 A10 1.88404 -0.00016 0.00000 0.00106 0.00112 1.88516 A11 1.91019 0.00017 0.00000 -0.00725 -0.00735 1.90284 A12 1.91749 0.00013 0.00000 0.00571 0.00569 1.92319 A13 2.02953 -0.00003 0.00000 -0.00016 -0.00016 2.02937 A14 2.12701 -0.00019 0.00000 -0.00120 -0.00120 2.12581 A15 2.12664 0.00022 0.00000 0.00136 0.00136 2.12800 A16 2.17162 -0.00054 0.00000 -0.00247 -0.00253 2.16908 A17 2.02528 -0.00030 0.00000 -0.00239 -0.00245 2.02282 A18 2.08625 0.00084 0.00000 0.00469 0.00463 2.09088 A19 2.02954 0.00014 0.00000 0.00088 0.00088 2.03042 A20 2.12666 -0.00015 0.00000 -0.00094 -0.00095 2.12571 A21 2.12698 0.00001 0.00000 0.00008 0.00007 2.12706 A22 2.17166 0.00174 0.00000 0.00794 0.00790 2.17956 A23 2.02523 -0.00182 0.00000 -0.00979 -0.00983 2.01540 A24 2.08626 0.00007 0.00000 0.00199 0.00195 2.08821 D1 1.10761 0.00004 0.00000 0.04901 0.04906 1.15667 D2 -3.13209 0.00039 0.00000 0.05375 0.05376 -3.07833 D3 -1.01045 0.00077 0.00000 0.06794 0.06794 -0.94251 D4 -0.93589 -0.00031 0.00000 0.04670 0.04671 -0.88918 D5 1.10759 0.00004 0.00000 0.05145 0.05141 1.15901 D6 -3.05395 0.00042 0.00000 0.06563 0.06559 -2.98835 D7 -3.05389 -0.00034 0.00000 0.04451 0.04454 -3.00935 D8 -1.01041 0.00001 0.00000 0.04926 0.04924 -0.96117 D9 1.11123 0.00039 0.00000 0.06344 0.06342 1.17465 D10 -2.26760 0.00032 0.00000 0.05125 0.05128 -2.21633 D11 0.88371 0.00069 0.00000 0.07214 0.07214 0.95585 D12 -0.20175 0.00018 0.00000 0.04775 0.04776 -0.15399 D13 2.94956 0.00055 0.00000 0.06864 0.06863 3.01818 D14 1.90951 0.00019 0.00000 0.05066 0.05066 1.96017 D15 -1.22237 0.00056 0.00000 0.07156 0.07152 -1.15084 D16 -2.11557 -0.00035 0.00000 0.02401 0.02400 -2.09157 D17 1.03553 -0.00064 0.00000 0.00784 0.00788 1.04341 D18 2.05627 0.00069 0.00000 0.04408 0.04404 2.10031 D19 -1.07581 0.00040 0.00000 0.02792 0.02791 -1.04790 D20 -0.00951 0.00070 0.00000 0.04374 0.04373 0.03422 D21 3.14159 0.00041 0.00000 0.02758 0.02761 -3.11399 D22 -3.12788 0.00017 0.00000 0.01022 0.01025 -3.11764 D23 0.00367 -0.00021 0.00000 -0.01139 -0.01142 -0.00775 D24 0.01786 0.00007 0.00000 0.00694 0.00696 0.02483 D25 -3.13376 -0.00032 0.00000 -0.01468 -0.01470 3.13472 D26 0.01739 -0.00049 0.00000 -0.01890 -0.01893 -0.00154 D27 -3.13403 -0.00020 0.00000 -0.00226 -0.00224 -3.13626 D28 -3.12770 -0.00038 0.00000 -0.01551 -0.01554 3.13994 D29 0.00407 -0.00009 0.00000 0.00112 0.00115 0.00522 Item Value Threshold Converged? Maximum Force 0.003539 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.236969 0.001800 NO RMS Displacement 0.058966 0.001200 NO Predicted change in Energy=-2.847662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017297 -0.003909 -0.003514 2 1 0 -0.053202 -0.016587 1.082503 3 1 0 1.026418 -0.006720 -0.297663 4 6 0 -0.687335 1.301728 -0.511630 5 1 0 -0.074975 2.142768 -0.198114 6 1 0 -0.712318 1.290849 -1.595070 7 6 0 -0.160046 -2.062586 -1.412227 8 1 0 -0.694963 -2.911122 -1.794208 9 1 0 0.845360 -1.933370 -1.770079 10 6 0 -0.705673 -1.228088 -0.552803 11 1 0 -1.716421 -1.386441 -0.222439 12 6 0 -3.174321 1.559809 -0.689234 13 1 0 -3.144366 1.509917 -1.761936 14 1 0 -4.144016 1.681944 -0.245057 15 6 0 -2.081404 1.475587 0.039835 16 1 0 -2.152096 1.524830 1.113674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086684 0.000000 3 H 1.084376 1.752295 0.000000 4 C 1.553004 2.163641 2.166741 0.000000 5 H 2.156251 2.510631 2.417286 1.086566 0.000000 6 H 2.166219 3.051757 2.527875 1.083782 1.755977 7 C 2.498600 3.228190 2.622315 3.522459 4.377934 8 H 3.481049 4.131060 3.693014 4.403767 5.336075 9 H 2.754587 3.552281 2.431619 3.794563 4.464638 10 C 1.508043 2.137213 2.134707 2.530217 3.447644 11 H 2.201442 2.519062 3.071230 2.892906 3.892333 12 C 3.589183 3.919881 4.500394 2.506641 3.191706 13 H 3.893878 4.469491 4.673299 2.764708 3.502457 14 H 4.464332 4.624088 5.439462 3.487731 4.095321 15 C 2.539947 2.725316 3.459725 1.509228 2.127794 16 H 2.853510 2.604284 3.800062 2.199298 2.533193 6 7 8 9 10 6 H 0.000000 7 C 3.403523 0.000000 8 H 4.206723 1.073340 0.000000 9 H 3.585049 1.074986 1.824603 0.000000 10 C 2.726061 1.316324 2.091364 2.094012 0.000000 11 H 3.171785 2.072456 2.416296 3.042539 1.075094 12 C 2.637108 4.767633 5.230431 5.434001 3.726286 13 H 2.447589 4.668109 5.054325 5.270124 3.860816 14 H 3.708375 5.590690 5.949126 6.347446 4.514997 15 C 2.140430 4.280044 4.952691 4.843834 3.090909 16 H 3.076524 4.818506 5.500608 5.409244 3.528150 11 12 13 14 15 11 H 0.000000 12 C 3.320205 0.000000 13 H 3.577425 1.074280 0.000000 14 H 3.912636 1.073554 1.824778 0.000000 15 C 2.897104 1.316474 2.092235 2.092395 0.000000 16 H 3.232725 2.072835 3.042032 2.416315 1.077289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.713995 0.980277 -0.263692 2 1 0 -0.532574 1.393607 -1.252189 3 1 0 -1.377616 1.659688 0.259644 4 6 0 0.635902 0.896169 0.499542 5 1 0 0.990523 1.907919 0.676262 6 1 0 0.472112 0.425575 1.461985 7 6 0 -2.482052 -0.718335 0.217656 8 1 0 -2.899002 -1.702447 0.118989 9 1 0 -3.028460 -0.029878 0.836575 10 6 0 -1.364378 -0.374723 -0.386863 11 1 0 -0.842219 -1.092881 -0.993020 12 6 0 2.278627 -0.961240 0.132480 13 1 0 2.053220 -1.404325 1.084816 14 1 0 3.016693 -1.463532 -0.463742 15 6 0 1.681946 0.137349 -0.280044 16 1 0 1.931030 0.549285 -1.243796 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8501742 1.9528158 1.6843568 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 217.8689775090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692501004 A.U. after 11 cycles Convg = 0.4018D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471001 -0.000232561 -0.000208782 2 1 0.000219074 0.000186325 0.000033389 3 1 -0.000101274 -0.000019457 -0.000089081 4 6 0.000106732 0.000448353 0.000825754 5 1 0.000041443 0.000465676 -0.000151487 6 1 0.000226909 0.000014143 0.000295303 7 6 0.000080017 -0.000338180 0.000220146 8 1 0.000006899 -0.000122058 -0.000026834 9 1 -0.000061056 -0.000068008 0.000114448 10 6 0.000140570 -0.000359606 -0.000731947 11 1 -0.000037330 0.000420016 -0.000059373 12 6 -0.000144131 -0.000247046 0.000288544 13 1 0.000053144 0.000043815 -0.000096178 14 1 0.000090296 0.000060996 0.000031125 15 6 -0.000421920 -0.000589514 -0.000437377 16 1 0.000271629 0.000337107 -0.000007650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825754 RMS 0.000283774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000699391 RMS 0.000251829 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.13D+00 RLast= 2.41D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00245 0.00406 0.00635 0.01706 0.01796 Eigenvalues --- 0.03182 0.03194 0.03194 0.03221 0.04162 Eigenvalues --- 0.04503 0.05424 0.05470 0.09171 0.09186 Eigenvalues --- 0.12702 0.13216 0.15710 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21052 0.21993 Eigenvalues --- 0.21994 0.24011 0.27376 0.31360 0.31845 Eigenvalues --- 0.35208 0.35406 0.35416 0.35445 0.36520 Eigenvalues --- 0.36557 0.36633 0.36702 0.36799 0.36836 Eigenvalues --- 0.62831 0.628561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64181297D-04. Quartic linear search produced a step of 0.22955. Iteration 1 RMS(Cart)= 0.04401251 RMS(Int)= 0.00117588 Iteration 2 RMS(Cart)= 0.00169541 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 0.00002 0.00063 0.00028 0.00091 2.05444 R2 2.04917 -0.00007 -0.00010 -0.00028 -0.00038 2.04879 R3 2.93475 0.00011 -0.00098 0.00018 -0.00080 2.93396 R4 2.84979 0.00050 -0.00080 0.00169 0.00089 2.85068 R5 2.05331 0.00034 0.00084 0.00143 0.00227 2.05559 R6 2.04805 -0.00030 -0.00063 -0.00123 -0.00186 2.04619 R7 2.85203 0.00001 -0.00028 -0.00003 -0.00031 2.85172 R8 2.02832 0.00010 -0.00004 0.00033 0.00029 2.02860 R9 2.03143 -0.00010 0.00009 -0.00032 -0.00022 2.03121 R10 2.48749 0.00014 -0.00005 0.00027 0.00022 2.48771 R11 2.03163 -0.00005 -0.00025 -0.00023 -0.00048 2.03116 R12 2.03009 0.00010 -0.00021 0.00025 0.00004 2.03013 R13 2.02872 -0.00006 0.00005 -0.00019 -0.00014 2.02859 R14 2.48777 -0.00013 0.00002 -0.00025 -0.00022 2.48755 R15 2.03578 -0.00001 0.00070 0.00018 0.00088 2.03666 A1 1.87850 0.00001 -0.00128 -0.00139 -0.00268 1.87582 A2 1.89920 -0.00044 0.00204 -0.00440 -0.00236 1.89684 A3 1.91714 0.00014 -0.00009 0.00085 0.00076 1.91790 A4 1.90572 0.00018 0.00168 0.00351 0.00518 1.91090 A5 1.91606 -0.00019 0.00135 0.00052 0.00187 1.91793 A6 1.94588 0.00029 -0.00361 0.00082 -0.00279 1.94309 A7 1.88934 0.00064 -0.00210 0.00664 0.00453 1.89387 A8 1.90560 -0.00013 0.00351 -0.00281 0.00070 1.90630 A9 1.95608 -0.00070 -0.00127 -0.00419 -0.00547 1.95061 A10 1.88516 -0.00022 0.00026 -0.00160 -0.00134 1.88382 A11 1.90284 0.00007 -0.00169 0.00149 -0.00022 1.90262 A12 1.92319 0.00036 0.00131 0.00067 0.00197 1.92516 A13 2.02937 -0.00003 -0.00004 -0.00026 -0.00030 2.02907 A14 2.12581 0.00007 -0.00028 0.00046 0.00018 2.12600 A15 2.12800 -0.00004 0.00031 -0.00020 0.00011 2.12811 A16 2.16908 0.00059 -0.00058 0.00315 0.00255 2.17164 A17 2.02282 -0.00062 -0.00056 -0.00419 -0.00477 2.01805 A18 2.09088 0.00003 0.00106 0.00125 0.00230 2.09317 A19 2.03042 0.00007 0.00020 0.00063 0.00083 2.03125 A20 2.12571 -0.00002 -0.00022 -0.00019 -0.00041 2.12530 A21 2.12706 -0.00006 0.00002 -0.00044 -0.00042 2.12663 A22 2.17956 0.00047 0.00181 0.00318 0.00498 2.18454 A23 2.01540 -0.00047 -0.00226 -0.00380 -0.00606 2.00934 A24 2.08821 0.00000 0.00045 0.00066 0.00109 2.08930 D1 1.15667 -0.00006 0.01126 -0.00413 0.00713 1.16380 D2 -3.07833 -0.00003 0.01234 -0.00386 0.00848 -3.06985 D3 -0.94251 -0.00013 0.01560 -0.00779 0.00781 -0.93470 D4 -0.88918 0.00007 0.01072 -0.00195 0.00878 -0.88040 D5 1.15901 0.00010 0.01180 -0.00168 0.01012 1.16913 D6 -2.98835 0.00000 0.01506 -0.00560 0.00945 -2.97890 D7 -3.00935 0.00000 0.01022 -0.00549 0.00474 -3.00462 D8 -0.96117 0.00003 0.01130 -0.00522 0.00608 -0.95509 D9 1.17465 -0.00007 0.01456 -0.00915 0.00541 1.18006 D10 -2.21633 0.00028 0.01177 0.06160 0.07338 -2.14295 D11 0.95585 0.00015 0.01656 0.05376 0.07032 1.02617 D12 -0.15399 0.00026 0.01096 0.06073 0.07169 -0.08230 D13 3.01818 0.00013 0.01575 0.05288 0.06863 3.08681 D14 1.96017 0.00055 0.01163 0.06603 0.07766 2.03783 D15 -1.15084 0.00042 0.01642 0.05818 0.07460 -1.07624 D16 -2.09157 0.00036 0.00551 0.03040 0.03591 -2.05566 D17 1.04341 0.00046 0.00181 0.03603 0.03785 1.08127 D18 2.10031 -0.00004 0.01011 0.02375 0.03385 2.13415 D19 -1.04790 0.00006 0.00641 0.02939 0.03579 -1.01211 D20 0.03422 -0.00002 0.01004 0.02441 0.03445 0.06867 D21 -3.11399 0.00007 0.00634 0.03005 0.03639 -3.07760 D22 -3.11764 -0.00011 0.00235 -0.00570 -0.00335 -3.12098 D23 -0.00775 0.00002 -0.00262 0.00235 -0.00027 -0.00802 D24 0.02483 0.00003 0.00160 -0.00088 0.00072 0.02555 D25 3.13472 0.00015 -0.00337 0.00717 0.00380 3.13851 D26 -0.00154 0.00000 -0.00434 0.00048 -0.00387 -0.00541 D27 -3.13626 -0.00009 -0.00051 -0.00536 -0.00587 3.14105 D28 3.13994 0.00011 -0.00357 0.00470 0.00113 3.14107 D29 0.00522 0.00001 0.00026 -0.00114 -0.00087 0.00435 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.188754 0.001800 NO RMS Displacement 0.043980 0.001200 NO Predicted change in Energy=-9.714653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022037 0.000374 -0.021148 2 1 0 -0.064996 -0.027044 1.064821 3 1 0 1.024065 -0.005658 -0.305868 4 6 0 -0.684818 1.315785 -0.511993 5 1 0 -0.069946 2.153350 -0.190030 6 1 0 -0.712127 1.318895 -1.594444 7 6 0 -0.148780 -2.082495 -1.399401 8 1 0 -0.688864 -2.920692 -1.797040 9 1 0 0.881723 -1.998134 -1.693151 10 6 0 -0.716525 -1.210566 -0.592915 11 1 0 -1.750498 -1.324429 -0.322323 12 6 0 -3.179271 1.542387 -0.668663 13 1 0 -3.161779 1.476746 -1.740813 14 1 0 -4.144153 1.662711 -0.213813 15 6 0 -2.076268 1.483784 0.047396 16 1 0 -2.132381 1.553594 1.121422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087164 0.000000 3 H 1.084173 1.750801 0.000000 4 C 1.552583 2.161877 2.170018 0.000000 5 H 2.160120 2.515709 2.423137 1.087769 0.000000 6 H 2.165637 3.049922 2.535593 1.082800 1.755303 7 C 2.500798 3.210030 2.623858 3.552906 4.405812 8 H 3.482970 4.117361 3.695287 4.427088 5.358306 9 H 2.757972 3.519642 2.432030 3.851135 4.516620 10 C 1.508513 2.138529 2.136318 2.527846 3.449103 11 H 2.198497 2.539349 3.072072 2.853486 3.864802 12 C 3.572843 3.894456 4.494007 2.509620 3.204725 13 H 3.872326 4.441062 4.666677 2.769701 3.524507 14 H 4.448856 4.596705 5.431611 3.489451 4.103712 15 C 2.534772 2.713479 3.457644 1.509064 2.128384 16 H 2.858585 2.603018 3.798891 2.195458 2.516595 6 7 8 9 10 6 H 0.000000 7 C 3.453239 0.000000 8 H 4.244489 1.073491 0.000000 9 H 3.681410 1.074869 1.824460 0.000000 10 C 2.720525 1.316440 2.091701 2.094082 0.000000 11 H 3.111859 2.073707 2.418659 3.043294 1.074842 12 C 2.644582 4.780965 5.233970 5.484208 3.694537 13 H 2.459092 4.675781 5.045388 5.331695 3.810326 14 H 3.715259 5.603141 5.954260 6.391373 4.488660 15 C 2.140960 4.304275 4.972549 4.889066 3.085194 16 H 3.073781 4.848749 5.533570 5.442556 3.547419 11 12 13 14 15 11 H 0.000000 12 C 3.221797 0.000000 13 H 3.442442 1.074300 0.000000 14 H 3.829407 1.073482 1.825204 0.000000 15 C 2.851119 1.316355 2.091907 2.091983 0.000000 16 H 3.242414 2.073766 3.042688 2.417019 1.077753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.705876 0.970969 -0.267283 2 1 0 -0.525456 1.356194 -1.267771 3 1 0 -1.371827 1.664620 0.233506 4 6 0 0.646161 0.910234 0.493520 5 1 0 1.001032 1.926701 0.648774 6 1 0 0.488347 0.460039 1.465566 7 6 0 -2.506606 -0.700888 0.197748 8 1 0 -2.918258 -1.689869 0.128171 9 1 0 -3.093222 0.021600 0.735555 10 6 0 -1.350554 -0.390333 -0.350078 11 1 0 -0.789052 -1.139243 -0.878408 12 6 0 2.266205 -0.971694 0.130210 13 1 0 2.029253 -1.416956 1.078744 14 1 0 3.002715 -1.478520 -0.463966 15 6 0 1.688176 0.138221 -0.278152 16 1 0 1.951435 0.556382 -1.235956 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9020714 1.9524388 1.6771429 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 217.9000395534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692619010 A.U. after 11 cycles Convg = 0.2477D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424907 -0.000422438 0.000290225 2 1 -0.000041921 -0.000089704 -0.000120327 3 1 -0.000051508 0.000064448 -0.000433589 4 6 0.000352039 0.001108312 0.000813332 5 1 -0.000353441 -0.000465203 -0.000253554 6 1 0.000101546 -0.000036041 -0.000496068 7 6 0.000043870 -0.000285893 0.000505414 8 1 -0.000004537 -0.000016311 0.000050462 9 1 -0.000086074 0.000099996 -0.000137622 10 6 0.000644972 -0.000256126 -0.000404369 11 1 -0.000115838 0.000079590 -0.000094212 12 6 0.000121857 0.000133521 -0.000005941 13 1 -0.000020299 -0.000076230 -0.000115332 14 1 0.000030832 -0.000077890 0.000004192 15 6 0.000024350 0.000211277 0.000706122 16 1 -0.000220942 0.000028694 -0.000308734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108312 RMS 0.000327220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001335039 RMS 0.000265224 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.21D+00 RLast= 2.01D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00202 0.00303 0.00641 0.01721 0.01799 Eigenvalues --- 0.03187 0.03194 0.03208 0.03271 0.04242 Eigenvalues --- 0.04533 0.05429 0.05473 0.09149 0.09160 Eigenvalues --- 0.12707 0.13237 0.15905 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16122 0.21931 0.21989 Eigenvalues --- 0.22332 0.25892 0.28698 0.31414 0.31869 Eigenvalues --- 0.35397 0.35413 0.35444 0.36299 0.36522 Eigenvalues --- 0.36625 0.36639 0.36798 0.36810 0.38077 Eigenvalues --- 0.62836 0.628831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.71093781D-05. Quartic linear search produced a step of 0.31674. Iteration 1 RMS(Cart)= 0.03108505 RMS(Int)= 0.00048252 Iteration 2 RMS(Cart)= 0.00074999 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 -0.00012 0.00029 -0.00009 0.00020 2.05464 R2 2.04879 0.00006 -0.00012 0.00020 0.00008 2.04887 R3 2.93396 0.00058 -0.00025 0.00210 0.00185 2.93581 R4 2.85068 0.00011 0.00028 -0.00017 0.00012 2.85079 R5 2.05559 -0.00063 0.00072 -0.00192 -0.00120 2.05439 R6 2.04619 0.00049 -0.00059 0.00153 0.00094 2.04713 R7 2.85172 0.00019 -0.00010 0.00060 0.00050 2.85222 R8 2.02860 0.00000 0.00009 -0.00007 0.00002 2.02862 R9 2.03121 -0.00004 -0.00007 -0.00004 -0.00011 2.03109 R10 2.48771 -0.00014 0.00007 -0.00034 -0.00027 2.48744 R11 2.03116 0.00008 -0.00015 0.00016 0.00000 2.03116 R12 2.03013 0.00012 0.00001 0.00027 0.00028 2.03041 R13 2.02859 -0.00003 -0.00004 -0.00007 -0.00011 2.02847 R14 2.48755 -0.00005 -0.00007 -0.00006 -0.00013 2.48742 R15 2.03666 -0.00029 0.00028 -0.00064 -0.00036 2.03630 A1 1.87582 0.00032 -0.00085 0.00104 0.00019 1.87601 A2 1.89684 -0.00035 -0.00075 0.00073 -0.00002 1.89682 A3 1.91790 -0.00039 0.00024 -0.00131 -0.00108 1.91682 A4 1.91090 -0.00046 0.00164 -0.00293 -0.00128 1.90962 A5 1.91793 -0.00049 0.00059 -0.00328 -0.00268 1.91525 A6 1.94309 0.00134 -0.00088 0.00561 0.00473 1.94782 A7 1.89387 -0.00003 0.00143 -0.00148 -0.00005 1.89382 A8 1.90630 -0.00023 0.00022 0.00014 0.00036 1.90666 A9 1.95061 0.00039 -0.00173 0.00227 0.00054 1.95115 A10 1.88382 0.00002 -0.00042 -0.00083 -0.00125 1.88257 A11 1.90262 -0.00013 -0.00007 -0.00127 -0.00133 1.90128 A12 1.92516 -0.00002 0.00062 0.00101 0.00164 1.92679 A13 2.02907 0.00002 -0.00010 0.00014 0.00004 2.02910 A14 2.12600 -0.00003 0.00006 -0.00045 -0.00039 2.12560 A15 2.12811 0.00002 0.00004 0.00034 0.00037 2.12848 A16 2.17164 0.00025 0.00081 0.00085 0.00165 2.17328 A17 2.01805 -0.00013 -0.00151 -0.00062 -0.00214 2.01591 A18 2.09317 -0.00011 0.00073 -0.00008 0.00064 2.09382 A19 2.03125 0.00000 0.00026 0.00006 0.00032 2.03156 A20 2.12530 0.00003 -0.00013 0.00016 0.00002 2.12532 A21 2.12663 -0.00003 -0.00013 -0.00019 -0.00033 2.12630 A22 2.18454 -0.00040 0.00158 -0.00162 -0.00004 2.18450 A23 2.00934 0.00045 -0.00192 0.00219 0.00027 2.00961 A24 2.08930 -0.00004 0.00035 -0.00059 -0.00024 2.08906 D1 1.16380 0.00000 0.00226 0.01170 0.01396 1.17776 D2 -3.06985 -0.00012 0.00268 0.00995 0.01263 -3.05722 D3 -0.93470 -0.00005 0.00247 0.01284 0.01531 -0.91939 D4 -0.88040 0.00008 0.00278 0.01168 0.01446 -0.86594 D5 1.16913 -0.00004 0.00321 0.00993 0.01313 1.18226 D6 -2.97890 0.00002 0.00299 0.01282 0.01581 -2.96309 D7 -3.00462 0.00012 0.00150 0.01409 0.01559 -2.98902 D8 -0.95509 0.00000 0.00193 0.01234 0.01427 -0.94082 D9 1.18006 0.00007 0.00171 0.01523 0.01695 1.19701 D10 -2.14295 0.00030 0.02324 0.03182 0.05506 -2.08788 D11 1.02617 0.00017 0.02227 0.02571 0.04799 1.07416 D12 -0.08230 0.00016 0.02271 0.03033 0.05304 -0.02926 D13 3.08681 0.00003 0.02174 0.02422 0.04596 3.13278 D14 2.03783 0.00014 0.02460 0.02813 0.05273 2.09056 D15 -1.07624 0.00001 0.02363 0.02203 0.04566 -1.03059 D16 -2.05566 0.00009 0.01137 0.00674 0.01812 -2.03754 D17 1.08127 0.00007 0.01199 0.00292 0.01491 1.09618 D18 2.13415 -0.00002 0.01072 0.00800 0.01872 2.15287 D19 -1.01211 -0.00004 0.01134 0.00418 0.01551 -0.99660 D20 0.06867 0.00004 0.01091 0.00917 0.02009 0.08875 D21 -3.07760 0.00003 0.01153 0.00536 0.01688 -3.06072 D22 -3.12098 -0.00011 -0.00106 -0.00470 -0.00576 -3.12674 D23 -0.00802 0.00003 -0.00009 0.00165 0.00157 -0.00645 D24 0.02555 -0.00023 0.00023 -0.01034 -0.01011 0.01544 D25 3.13851 -0.00009 0.00120 -0.00399 -0.00278 3.13573 D26 -0.00541 0.00005 -0.00123 -0.00069 -0.00192 -0.00732 D27 3.14105 0.00007 -0.00186 0.00328 0.00142 -3.14071 D28 3.14107 -0.00007 0.00036 -0.00563 -0.00527 3.13580 D29 0.00435 -0.00006 -0.00028 -0.00166 -0.00193 0.00242 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.138109 0.001800 NO RMS Displacement 0.030958 0.001200 NO Predicted change in Energy=-3.213265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031162 -0.000631 -0.034904 2 1 0 -0.080280 -0.040595 1.050521 3 1 0 1.016517 -0.003828 -0.313967 4 6 0 -0.689223 1.322472 -0.514389 5 1 0 -0.067494 2.153847 -0.191691 6 1 0 -0.722228 1.332900 -1.597132 7 6 0 -0.129861 -2.102687 -1.387923 8 1 0 -0.665562 -2.939409 -1.794527 9 1 0 0.912916 -2.037665 -1.640117 10 6 0 -0.718675 -1.207814 -0.622979 11 1 0 -1.765001 -1.301094 -0.395408 12 6 0 -3.185123 1.548029 -0.650660 13 1 0 -3.177333 1.471524 -1.722351 14 1 0 -4.146007 1.669220 -0.187789 15 6 0 -2.075675 1.497498 0.055869 16 1 0 -2.122464 1.576841 1.129486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087270 0.000000 3 H 1.084213 1.751041 0.000000 4 C 1.553562 2.162801 2.169974 0.000000 5 H 2.160481 2.521672 2.417766 1.087135 0.000000 6 H 2.167126 3.051009 2.540982 1.083296 1.754393 7 C 2.501807 3.193852 2.621598 3.578779 4.421870 8 H 3.483555 4.103654 3.693114 4.450050 5.372897 9 H 2.759982 3.494891 2.430206 3.889040 4.541796 10 C 1.508574 2.137884 2.134470 2.532786 3.451203 11 H 2.197126 2.553009 3.070240 2.838055 3.854821 12 C 3.567208 3.880438 4.491704 2.509774 3.208937 13 H 3.861750 4.423468 4.663538 2.769853 3.532646 14 H 4.443391 4.581159 5.428320 3.489449 4.107206 15 C 2.536270 2.708629 3.457226 1.509331 2.127174 16 H 2.866665 2.606310 3.799378 2.195725 2.510248 6 7 8 9 10 6 H 0.000000 7 C 3.492553 0.000000 8 H 4.277242 1.073502 0.000000 9 H 3.746499 1.074809 1.824439 0.000000 10 C 2.721068 1.316297 2.091356 2.094114 0.000000 11 H 3.077245 2.073962 2.418755 3.043530 1.074844 12 C 2.647251 4.817251 5.271975 5.534451 3.698487 13 H 2.462202 4.708918 5.076468 5.389926 3.799009 14 H 3.717743 5.638885 5.994544 6.437620 4.495922 15 C 2.142737 4.339592 5.009843 4.930053 3.101773 16 H 3.074835 4.883312 5.573951 5.472558 3.577158 11 12 13 14 15 11 H 0.000000 12 C 3.193650 0.000000 13 H 3.382731 1.074447 0.000000 14 H 3.812487 1.073422 1.825457 0.000000 15 C 2.851716 1.316286 2.091983 2.091681 0.000000 16 H 3.276521 2.073401 3.042501 2.416293 1.077561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.700636 0.957781 -0.268894 2 1 0 -0.523018 1.322132 -1.277783 3 1 0 -1.363440 1.662801 0.220142 4 6 0 0.654559 0.911794 0.489317 5 1 0 1.003329 1.931127 0.634864 6 1 0 0.502079 0.470022 1.466618 7 6 0 -2.535027 -0.682154 0.183499 8 1 0 -2.952399 -1.669833 0.131553 9 1 0 -3.136385 0.063150 0.671457 10 6 0 -1.353061 -0.401332 -0.323189 11 1 0 -0.776131 -1.172915 -0.799739 12 6 0 2.273179 -0.971950 0.128013 13 1 0 2.029686 -1.420558 1.073475 14 1 0 3.009284 -1.479732 -0.465739 15 6 0 1.700572 0.141222 -0.278899 16 1 0 1.969485 0.561635 -1.233926 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0029450 1.9320650 1.6617828 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 217.6896329662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692651799 A.U. after 10 cycles Convg = 0.5131D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054365 -0.000111944 -0.000069913 2 1 -0.000084267 -0.000021641 -0.000147652 3 1 0.000055169 0.000126778 -0.000190760 4 6 0.000183901 0.000649020 0.000548116 5 1 -0.000000549 -0.000285473 -0.000124821 6 1 -0.000061265 -0.000098087 -0.000174578 7 6 -0.000040132 -0.000032503 0.000009366 8 1 0.000014899 -0.000031015 0.000080367 9 1 -0.000002989 0.000004471 -0.000002179 10 6 0.000155533 0.000151488 0.000105584 11 1 -0.000185108 -0.000103057 -0.000028967 12 6 -0.000015959 -0.000108870 -0.000173972 13 1 -0.000032408 0.000028608 -0.000024515 14 1 -0.000018752 0.000099941 -0.000035959 15 6 0.000249311 -0.000271930 0.000438211 16 1 -0.000163019 0.000004215 -0.000208328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649020 RMS 0.000180895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000384535 RMS 0.000126159 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00200 0.00301 0.00647 0.01718 0.01787 Eigenvalues --- 0.03185 0.03198 0.03208 0.03301 0.04203 Eigenvalues --- 0.04828 0.05429 0.05460 0.09183 0.09279 Eigenvalues --- 0.12726 0.13510 0.15975 0.16000 0.16000 Eigenvalues --- 0.16004 0.16029 0.16187 0.21986 0.22217 Eigenvalues --- 0.22500 0.24224 0.27862 0.31422 0.31788 Eigenvalues --- 0.35396 0.35426 0.35460 0.36075 0.36549 Eigenvalues --- 0.36633 0.36648 0.36776 0.36806 0.36818 Eigenvalues --- 0.62881 0.629351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59088876D-05. Quartic linear search produced a step of 0.04624. Iteration 1 RMS(Cart)= 0.01153198 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00007854 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 -0.00014 0.00001 -0.00021 -0.00020 2.05444 R2 2.04887 0.00010 0.00000 0.00027 0.00028 2.04914 R3 2.93581 -0.00012 0.00009 -0.00044 -0.00035 2.93545 R4 2.85079 -0.00003 0.00001 -0.00032 -0.00032 2.85047 R5 2.05439 -0.00026 -0.00006 -0.00069 -0.00075 2.05364 R6 2.04713 0.00018 0.00004 0.00048 0.00053 2.04766 R7 2.85222 -0.00005 0.00002 -0.00015 -0.00013 2.85209 R8 2.02862 -0.00001 0.00000 -0.00005 -0.00005 2.02857 R9 2.03109 0.00000 -0.00001 0.00001 0.00000 2.03110 R10 2.48744 -0.00002 -0.00001 -0.00009 -0.00011 2.48734 R11 2.03116 0.00018 0.00000 0.00043 0.00043 2.03159 R12 2.03041 0.00002 0.00001 0.00004 0.00005 2.03046 R13 2.02847 0.00001 -0.00001 0.00004 0.00003 2.02850 R14 2.48742 0.00018 -0.00001 0.00028 0.00028 2.48770 R15 2.03630 -0.00020 -0.00002 -0.00041 -0.00043 2.03587 A1 1.87601 0.00013 0.00001 0.00074 0.00075 1.87676 A2 1.89682 -0.00010 0.00000 -0.00032 -0.00032 1.89650 A3 1.91682 -0.00020 -0.00005 -0.00189 -0.00194 1.91488 A4 1.90962 -0.00022 -0.00006 -0.00080 -0.00086 1.90877 A5 1.91525 0.00001 -0.00012 0.00097 0.00085 1.91610 A6 1.94782 0.00037 0.00022 0.00126 0.00148 1.94930 A7 1.89382 -0.00012 0.00000 -0.00075 -0.00075 1.89307 A8 1.90666 -0.00003 0.00002 -0.00043 -0.00041 1.90625 A9 1.95115 0.00003 0.00002 -0.00007 -0.00005 1.95110 A10 1.88257 0.00003 -0.00006 0.00025 0.00019 1.88276 A11 1.90128 0.00021 -0.00006 0.00243 0.00237 1.90365 A12 1.92679 -0.00012 0.00008 -0.00140 -0.00132 1.92547 A13 2.02910 0.00001 0.00000 0.00007 0.00007 2.02917 A14 2.12560 -0.00002 -0.00002 -0.00024 -0.00026 2.12534 A15 2.12848 0.00001 0.00002 0.00018 0.00019 2.12867 A16 2.17328 0.00002 0.00008 0.00012 0.00019 2.17348 A17 2.01591 0.00010 -0.00010 0.00031 0.00021 2.01611 A18 2.09382 -0.00012 0.00003 -0.00037 -0.00034 2.09347 A19 2.03156 -0.00005 0.00001 -0.00022 -0.00021 2.03135 A20 2.12532 0.00002 0.00000 0.00008 0.00008 2.12540 A21 2.12630 0.00003 -0.00002 0.00014 0.00012 2.12642 A22 2.18450 -0.00038 0.00000 -0.00132 -0.00133 2.18317 A23 2.00961 0.00037 0.00001 0.00148 0.00149 2.01110 A24 2.08906 0.00002 -0.00001 -0.00015 -0.00016 2.08889 D1 1.17776 0.00006 0.00065 -0.01311 -0.01247 1.16529 D2 -3.05722 0.00001 0.00058 -0.01347 -0.01289 -3.07011 D3 -0.91939 -0.00015 0.00071 -0.01559 -0.01489 -0.93428 D4 -0.86594 0.00008 0.00067 -0.01337 -0.01270 -0.87865 D5 1.18226 0.00003 0.00061 -0.01373 -0.01313 1.16913 D6 -2.96309 -0.00013 0.00073 -0.01585 -0.01512 -2.97821 D7 -2.98902 -0.00003 0.00072 -0.01489 -0.01416 -3.00319 D8 -0.94082 -0.00008 0.00066 -0.01525 -0.01459 -0.95541 D9 1.19701 -0.00024 0.00078 -0.01737 -0.01658 1.18043 D10 -2.08788 0.00004 0.00255 0.01589 0.01844 -2.06944 D11 1.07416 -0.00002 0.00222 0.01277 0.01499 1.08915 D12 -0.02926 0.00009 0.00245 0.01626 0.01871 -0.01055 D13 3.13278 0.00003 0.00213 0.01313 0.01526 -3.13515 D14 2.09056 0.00006 0.00244 0.01675 0.01919 2.10975 D15 -1.03059 0.00000 0.00211 0.01363 0.01574 -1.01485 D16 -2.03754 0.00000 0.00084 0.00136 0.00220 -2.03534 D17 1.09618 0.00005 0.00069 0.00244 0.00313 1.09931 D18 2.15287 -0.00001 0.00087 0.00074 0.00161 2.15448 D19 -0.99660 0.00003 0.00072 0.00182 0.00253 -0.99406 D20 0.08875 -0.00011 0.00093 -0.00021 0.00072 0.08947 D21 -3.06072 -0.00006 0.00078 0.00086 0.00164 -3.05907 D22 -3.12674 -0.00011 -0.00027 -0.00419 -0.00446 -3.13120 D23 -0.00645 -0.00004 0.00007 -0.00093 -0.00086 -0.00731 D24 0.01544 -0.00004 -0.00047 -0.00297 -0.00344 0.01200 D25 3.13573 0.00003 -0.00013 0.00029 0.00016 3.13589 D26 -0.00732 0.00000 -0.00009 -0.00079 -0.00088 -0.00820 D27 -3.14071 -0.00005 0.00007 -0.00192 -0.00185 3.14062 D28 3.13580 0.00011 -0.00024 0.00224 0.00199 3.13780 D29 0.00242 0.00006 -0.00009 0.00111 0.00102 0.00344 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.033087 0.001800 NO RMS Displacement 0.011528 0.001200 NO Predicted change in Energy=-8.054373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026538 0.003083 -0.042010 2 1 0 -0.065718 -0.041074 1.043550 3 1 0 1.018471 0.001190 -0.331476 4 6 0 -0.688150 1.328398 -0.509753 5 1 0 -0.069214 2.157834 -0.178151 6 1 0 -0.719218 1.348778 -1.592691 7 6 0 -0.134775 -2.106562 -1.382287 8 1 0 -0.674275 -2.943833 -1.782619 9 1 0 0.908872 -2.049488 -1.632815 10 6 0 -0.720199 -1.202508 -0.625678 11 1 0 -1.767724 -1.288591 -0.399703 12 6 0 -3.183808 1.542940 -0.653451 13 1 0 -3.170955 1.476268 -1.725777 14 1 0 -4.147213 1.657353 -0.194073 15 6 0 -2.077116 1.491906 0.057620 16 1 0 -2.129096 1.562917 1.131354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087164 0.000000 3 H 1.084360 1.751556 0.000000 4 C 1.553375 2.162320 2.169291 0.000000 5 H 2.159469 2.515505 2.420265 1.086741 0.000000 6 H 2.166867 3.050986 2.534999 1.083575 1.754423 7 C 2.501732 3.186800 2.622365 3.586989 4.431627 8 H 3.483332 4.096777 3.693828 4.457840 5.382139 9 H 2.760200 3.485180 2.431209 3.901521 4.557879 10 C 1.508405 2.136258 2.135045 2.533763 3.451950 11 H 2.197293 2.556580 3.071005 2.833059 3.848619 12 C 3.565581 3.887338 4.487740 2.508981 3.210093 13 H 3.859106 4.428769 4.655236 2.768555 3.532772 14 H 4.442938 4.590748 5.426421 3.488980 4.108626 15 C 2.536018 2.714370 3.457787 1.509262 2.128548 16 H 2.868905 2.614962 3.806053 2.196487 2.512338 6 7 8 9 10 6 H 0.000000 7 C 3.510729 0.000000 8 H 4.297045 1.073475 0.000000 9 H 3.768355 1.074811 1.824458 0.000000 10 C 2.728401 1.316242 2.091132 2.094176 0.000000 11 H 3.078684 2.073903 2.418246 3.043632 1.075074 12 C 2.644631 4.811098 5.263450 5.533057 3.688851 13 H 2.458654 4.708826 5.076803 5.393013 3.793713 14 H 3.715172 5.628372 5.979606 6.432313 4.484363 15 C 2.141938 4.335319 5.003021 4.931041 3.093216 16 H 3.074741 4.874504 5.560444 5.469858 3.566473 11 12 13 14 15 11 H 0.000000 12 C 3.176043 0.000000 13 H 3.372236 1.074473 0.000000 14 H 3.792471 1.073438 1.825373 0.000000 15 C 2.834789 1.316432 2.092184 2.091895 0.000000 16 H 3.256658 2.073244 3.042396 2.416292 1.077334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.701568 0.959580 -0.263831 2 1 0 -0.533662 1.325208 -1.273806 3 1 0 -1.362969 1.661468 0.231892 4 6 0 0.659913 0.919358 0.482979 5 1 0 1.010641 1.939510 0.614454 6 1 0 0.514707 0.488244 1.466437 7 6 0 -2.534434 -0.684130 0.180556 8 1 0 -2.949289 -1.672724 0.126457 9 1 0 -3.141789 0.060850 0.661538 10 6 0 -1.348817 -0.401879 -0.316575 11 1 0 -0.766281 -1.173681 -0.786422 12 6 0 2.267644 -0.974517 0.131664 13 1 0 2.029405 -1.410372 1.084432 14 1 0 2.998720 -1.491748 -0.460170 15 6 0 1.697038 0.136389 -0.284618 16 1 0 1.961864 0.544443 -1.245870 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9831821 1.9373567 1.6630680 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 217.7350756405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692659085 A.U. after 9 cycles Convg = 0.9870D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118075 -0.000034771 -0.000053274 2 1 -0.000012028 0.000063715 -0.000001197 3 1 -0.000029691 0.000009111 -0.000051776 4 6 0.000047320 0.000130907 0.000123954 5 1 -0.000034923 -0.000010022 -0.000034511 6 1 -0.000018426 -0.000081605 -0.000024619 7 6 -0.000003134 -0.000085568 -0.000034654 8 1 0.000004933 -0.000017453 -0.000005155 9 1 -0.000008585 0.000005220 -0.000006529 10 6 0.000096110 -0.000003645 0.000039653 11 1 0.000041763 -0.000069569 -0.000026730 12 6 0.000048803 0.000141131 -0.000065075 13 1 -0.000017786 -0.000047582 0.000004011 14 1 -0.000014812 -0.000007751 -0.000013702 15 6 0.000113153 0.000049951 0.000198665 16 1 -0.000094623 -0.000042069 -0.000049059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198665 RMS 0.000063794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000420232 RMS 0.000086101 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.05D-01 RLast= 6.04D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00207 0.00335 0.00644 0.01719 0.01758 Eigenvalues --- 0.03166 0.03193 0.03225 0.03313 0.04211 Eigenvalues --- 0.04874 0.05447 0.05508 0.09168 0.09223 Eigenvalues --- 0.12740 0.13684 0.15795 0.15990 0.16000 Eigenvalues --- 0.16002 0.16021 0.16042 0.21401 0.22001 Eigenvalues --- 0.22782 0.23519 0.28244 0.31437 0.32051 Eigenvalues --- 0.35397 0.35418 0.35485 0.35866 0.36519 Eigenvalues --- 0.36636 0.36675 0.36694 0.36806 0.36836 Eigenvalues --- 0.62897 0.630101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.41717893D-06. Quartic linear search produced a step of -0.08432. Iteration 1 RMS(Cart)= 0.00421657 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 0.00000 0.00002 -0.00008 -0.00007 2.05438 R2 2.04914 -0.00001 -0.00002 0.00003 0.00000 2.04915 R3 2.93545 0.00006 0.00003 0.00001 0.00004 2.93549 R4 2.85047 0.00009 0.00003 0.00019 0.00021 2.85069 R5 2.05364 -0.00004 0.00006 -0.00021 -0.00015 2.05349 R6 2.04766 0.00002 -0.00004 0.00014 0.00009 2.04775 R7 2.85209 0.00001 0.00001 -0.00004 -0.00003 2.85206 R8 2.02857 0.00001 0.00000 0.00002 0.00002 2.02860 R9 2.03110 -0.00001 0.00000 -0.00001 -0.00001 2.03109 R10 2.48734 0.00009 0.00001 0.00012 0.00013 2.48746 R11 2.03159 -0.00004 -0.00004 0.00001 -0.00002 2.03157 R12 2.03046 0.00000 0.00000 0.00000 -0.00001 2.03045 R13 2.02850 0.00001 0.00000 0.00003 0.00003 2.02853 R14 2.48770 0.00003 -0.00002 0.00011 0.00009 2.48779 R15 2.03587 -0.00005 0.00004 -0.00021 -0.00017 2.03569 A1 1.87676 0.00008 -0.00006 0.00019 0.00013 1.87688 A2 1.89650 -0.00015 0.00003 -0.00055 -0.00052 1.89598 A3 1.91488 -0.00006 0.00016 0.00008 0.00024 1.91513 A4 1.90877 -0.00014 0.00007 -0.00108 -0.00100 1.90776 A5 1.91610 -0.00016 -0.00007 -0.00060 -0.00067 1.91543 A6 1.94930 0.00042 -0.00012 0.00189 0.00176 1.95106 A7 1.89307 -0.00006 0.00006 -0.00024 -0.00018 1.89289 A8 1.90625 -0.00011 0.00003 -0.00076 -0.00072 1.90553 A9 1.95110 0.00028 0.00000 0.00112 0.00113 1.95223 A10 1.88276 0.00005 -0.00002 0.00012 0.00010 1.88286 A11 1.90365 -0.00010 -0.00020 0.00038 0.00018 1.90383 A12 1.92547 -0.00007 0.00011 -0.00064 -0.00053 1.92494 A13 2.02917 -0.00001 -0.00001 -0.00003 -0.00003 2.02914 A14 2.12534 0.00002 0.00002 0.00006 0.00008 2.12542 A15 2.12867 -0.00001 -0.00002 -0.00003 -0.00005 2.12863 A16 2.17348 0.00003 -0.00002 0.00010 0.00008 2.17356 A17 2.01611 0.00006 -0.00002 0.00051 0.00049 2.01660 A18 2.09347 -0.00009 0.00003 -0.00059 -0.00056 2.09291 A19 2.03135 -0.00002 0.00002 -0.00019 -0.00017 2.03118 A20 2.12540 0.00001 -0.00001 0.00005 0.00005 2.12545 A21 2.12642 0.00002 -0.00001 0.00014 0.00013 2.12655 A22 2.18317 -0.00017 0.00011 -0.00102 -0.00091 2.18226 A23 2.01110 0.00018 -0.00013 0.00123 0.00111 2.01221 A24 2.08889 -0.00001 0.00001 -0.00020 -0.00019 2.08871 D1 1.16529 -0.00003 0.00105 0.00054 0.00160 1.16689 D2 -3.07011 -0.00006 0.00109 0.00013 0.00122 -3.06890 D3 -0.93428 -0.00004 0.00126 -0.00046 0.00079 -0.93348 D4 -0.87865 0.00004 0.00107 0.00123 0.00230 -0.87635 D5 1.16913 0.00001 0.00111 0.00082 0.00192 1.17105 D6 -2.97821 0.00003 0.00128 0.00022 0.00150 -2.97672 D7 -3.00319 0.00007 0.00119 0.00148 0.00268 -3.00051 D8 -0.95541 0.00003 0.00123 0.00107 0.00230 -0.95311 D9 1.18043 0.00006 0.00140 0.00047 0.00187 1.18230 D10 -2.06944 0.00003 -0.00155 0.00118 -0.00037 -2.06982 D11 1.08915 0.00001 -0.00126 -0.00014 -0.00140 1.08775 D12 -0.01055 -0.00001 -0.00158 0.00110 -0.00048 -0.01103 D13 -3.13515 -0.00002 -0.00129 -0.00022 -0.00150 -3.13665 D14 2.10975 -0.00002 -0.00162 0.00058 -0.00104 2.10871 D15 -1.01485 -0.00003 -0.00133 -0.00073 -0.00206 -1.01691 D16 -2.03534 -0.00003 -0.00019 -0.00491 -0.00510 -2.04043 D17 1.09931 -0.00001 -0.00026 -0.00358 -0.00384 1.09546 D18 2.15448 -0.00006 -0.00014 -0.00557 -0.00570 2.14878 D19 -0.99406 -0.00005 -0.00021 -0.00424 -0.00445 -0.99851 D20 0.08947 -0.00003 -0.00006 -0.00556 -0.00562 0.08385 D21 -3.05907 -0.00001 -0.00014 -0.00423 -0.00437 -3.06344 D22 -3.13120 -0.00001 0.00038 -0.00136 -0.00098 -3.13218 D23 -0.00731 0.00000 0.00007 0.00003 0.00010 -0.00721 D24 0.01200 -0.00002 0.00029 -0.00088 -0.00059 0.01141 D25 3.13589 0.00000 -0.00001 0.00050 0.00049 3.13637 D26 -0.00820 0.00005 0.00007 0.00156 0.00163 -0.00657 D27 3.14062 0.00003 0.00016 0.00017 0.00033 3.14095 D28 3.13780 0.00000 -0.00017 0.00114 0.00098 3.13877 D29 0.00344 -0.00002 -0.00009 -0.00024 -0.00033 0.00311 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.015538 0.001800 NO RMS Displacement 0.004216 0.001200 NO Predicted change in Energy=-1.771068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027611 0.002160 -0.042579 2 1 0 -0.066154 -0.041328 1.042996 3 1 0 1.017216 0.001922 -0.332713 4 6 0 -0.690134 1.327152 -0.510016 5 1 0 -0.070330 2.156632 -0.180407 6 1 0 -0.722860 1.346085 -1.592980 7 6 0 -0.131561 -2.108367 -1.382207 8 1 0 -0.669028 -2.947604 -1.781189 9 1 0 0.911640 -2.048499 -1.633907 10 6 0 -0.718686 -1.205445 -0.625447 11 1 0 -1.765629 -1.295053 -0.398209 12 6 0 -3.184653 1.548739 -0.652937 13 1 0 -3.171608 1.484490 -1.725405 14 1 0 -4.147983 1.664853 -0.193797 15 6 0 -2.078421 1.492219 0.058524 16 1 0 -2.130853 1.560652 1.132312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087129 0.000000 3 H 1.084363 1.751609 0.000000 4 C 1.553396 2.161928 2.168575 0.000000 5 H 2.159299 2.515504 2.418414 1.086662 0.000000 6 H 2.166391 3.050335 2.534347 1.083623 1.754463 7 C 2.501946 3.187246 2.621917 3.588247 4.431511 8 H 3.483574 4.097062 3.693401 4.459806 5.382766 9 H 2.760384 3.485775 2.430736 3.901773 4.556320 10 C 1.508519 2.136508 2.134663 2.535387 3.452823 11 H 2.197713 2.556778 3.070939 2.836398 3.851702 12 C 3.568103 3.889670 4.488975 2.508417 3.208088 13 H 3.861854 4.431253 4.656592 2.767605 3.529407 14 H 4.445771 4.593695 5.428068 3.488662 4.107223 15 C 2.536990 2.714805 3.457892 1.509247 2.128606 16 H 2.869301 2.614823 3.806084 2.197143 2.514792 6 7 8 9 10 6 H 0.000000 7 C 3.511026 0.000000 8 H 4.298149 1.073487 0.000000 9 H 3.767820 1.074805 1.824444 0.000000 10 C 2.728817 1.316309 2.091249 2.094205 0.000000 11 H 3.080659 2.073622 2.417869 3.043419 1.075062 12 C 2.642948 4.819505 5.274318 5.539137 3.696929 13 H 2.456228 4.718929 5.090135 5.400305 3.802957 14 H 3.713596 5.637478 5.991470 6.439153 4.492774 15 C 2.141580 4.339377 5.008289 4.933707 3.097432 16 H 3.075011 4.876646 5.563254 5.471261 3.568645 11 12 13 14 15 11 H 0.000000 12 C 3.188365 0.000000 13 H 3.385866 1.074470 0.000000 14 H 3.805055 1.073451 1.825285 0.000000 15 C 2.841712 1.316481 2.092252 2.092022 0.000000 16 H 3.260512 2.073101 3.042288 2.416244 1.077243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.701938 0.958091 -0.263319 2 1 0 -0.534186 1.324832 -1.272878 3 1 0 -1.361988 1.660187 0.233912 4 6 0 0.660074 0.917103 0.482524 5 1 0 1.009902 1.937196 0.616186 6 1 0 0.515003 0.483700 1.465049 7 6 0 -2.537577 -0.682816 0.181189 8 1 0 -2.954846 -1.670317 0.125479 9 1 0 -3.142616 0.062547 0.664478 10 6 0 -1.352005 -0.402110 -0.317102 11 1 0 -0.772423 -1.174521 -0.789567 12 6 0 2.273009 -0.971805 0.132345 13 1 0 2.036864 -1.406641 1.086095 14 1 0 3.005261 -1.487982 -0.458979 15 6 0 1.698129 0.136213 -0.285903 16 1 0 1.960877 0.542942 -1.248185 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0018069 1.9316271 1.6601438 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 217.6707674281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692660934 A.U. after 9 cycles Convg = 0.3066D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008635 0.000029483 -0.000037983 2 1 0.000009565 -0.000020897 0.000020673 3 1 0.000003669 -0.000019002 0.000005042 4 6 -0.000024869 -0.000096881 -0.000032038 5 1 -0.000008251 0.000019210 0.000004454 6 1 -0.000007811 0.000005484 -0.000003021 7 6 0.000016175 -0.000010742 0.000026948 8 1 -0.000004199 0.000011693 -0.000009114 9 1 -0.000002247 0.000007738 -0.000012355 10 6 0.000005495 0.000048381 0.000043687 11 1 -0.000010254 0.000004407 -0.000012324 12 6 0.000016628 0.000046313 -0.000002707 13 1 -0.000004174 -0.000019575 0.000003114 14 1 -0.000002402 -0.000009176 -0.000003487 15 6 0.000020072 0.000046225 0.000000577 16 1 -0.000016032 -0.000042660 0.000008534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096881 RMS 0.000024612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065723 RMS 0.000016166 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.04D+00 RLast= 1.42D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00224 0.00328 0.00536 0.01722 0.01826 Eigenvalues --- 0.03148 0.03201 0.03224 0.03330 0.04268 Eigenvalues --- 0.04957 0.05450 0.05530 0.09214 0.09434 Eigenvalues --- 0.12752 0.13769 0.15638 0.15991 0.16000 Eigenvalues --- 0.16003 0.16026 0.16047 0.21202 0.22044 Eigenvalues --- 0.22653 0.24806 0.28656 0.31449 0.33404 Eigenvalues --- 0.35399 0.35477 0.35536 0.36102 0.36587 Eigenvalues --- 0.36638 0.36720 0.36761 0.36816 0.36955 Eigenvalues --- 0.62951 0.630671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.93568925D-07. Quartic linear search produced a step of 0.04858. Iteration 1 RMS(Cart)= 0.00175911 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 0.00002 0.00000 0.00004 0.00004 2.05442 R2 2.04915 0.00000 0.00000 0.00001 0.00001 2.04915 R3 2.93549 -0.00002 0.00000 -0.00007 -0.00007 2.93543 R4 2.85069 -0.00007 0.00001 -0.00018 -0.00017 2.85052 R5 2.05349 0.00001 -0.00001 0.00002 0.00001 2.05350 R6 2.04775 0.00000 0.00000 0.00002 0.00003 2.04778 R7 2.85206 -0.00001 0.00000 -0.00002 -0.00002 2.85204 R8 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R9 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R10 2.48746 0.00000 0.00001 0.00000 0.00001 2.48747 R11 2.03157 0.00001 0.00000 0.00002 0.00002 2.03159 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.48779 -0.00001 0.00000 -0.00001 0.00000 2.48778 R15 2.03569 0.00001 -0.00001 0.00000 -0.00001 2.03568 A1 1.87688 -0.00001 0.00001 -0.00001 -0.00001 1.87688 A2 1.89598 0.00003 -0.00003 0.00011 0.00009 1.89607 A3 1.91513 0.00000 0.00001 -0.00009 -0.00007 1.91505 A4 1.90776 0.00003 -0.00005 0.00016 0.00011 1.90788 A5 1.91543 0.00001 -0.00003 -0.00007 -0.00011 1.91533 A6 1.95106 -0.00005 0.00009 -0.00010 -0.00001 1.95105 A7 1.89289 -0.00001 -0.00001 0.00000 -0.00001 1.89288 A8 1.90553 0.00001 -0.00004 0.00009 0.00005 1.90558 A9 1.95223 0.00002 0.00005 0.00020 0.00025 1.95248 A10 1.88286 0.00000 0.00000 -0.00002 -0.00002 1.88285 A11 1.90383 -0.00001 0.00001 -0.00016 -0.00015 1.90368 A12 1.92494 -0.00002 -0.00003 -0.00011 -0.00013 1.92480 A13 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 A14 2.12542 0.00000 0.00000 -0.00001 -0.00001 2.12541 A15 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A16 2.17356 -0.00002 0.00000 -0.00007 -0.00007 2.17349 A17 2.01660 0.00001 0.00002 0.00010 0.00013 2.01673 A18 2.09291 0.00001 -0.00003 -0.00003 -0.00006 2.09285 A19 2.03118 0.00000 -0.00001 -0.00004 -0.00005 2.03113 A20 2.12545 0.00000 0.00000 0.00001 0.00001 2.12546 A21 2.12655 0.00000 0.00001 0.00003 0.00004 2.12659 A22 2.18226 -0.00002 -0.00004 -0.00017 -0.00022 2.18204 A23 2.01221 0.00002 0.00005 0.00022 0.00027 2.01248 A24 2.08871 0.00000 -0.00001 -0.00005 -0.00006 2.08865 D1 1.16689 0.00000 0.00008 -0.00147 -0.00139 1.16550 D2 -3.06890 0.00001 0.00006 -0.00145 -0.00139 -3.07029 D3 -0.93348 0.00001 0.00004 -0.00139 -0.00135 -0.93483 D4 -0.87635 -0.00001 0.00011 -0.00161 -0.00150 -0.87784 D5 1.17105 -0.00001 0.00009 -0.00159 -0.00150 1.16956 D6 -2.97672 -0.00001 0.00007 -0.00153 -0.00146 -2.97818 D7 -3.00051 -0.00001 0.00013 -0.00156 -0.00143 -3.00195 D8 -0.95311 -0.00001 0.00011 -0.00154 -0.00143 -0.95454 D9 1.18230 0.00000 0.00009 -0.00149 -0.00139 1.18091 D10 -2.06982 0.00000 -0.00002 -0.00057 -0.00058 -2.07040 D11 1.08775 0.00001 -0.00007 -0.00014 -0.00021 1.08754 D12 -0.01103 -0.00001 -0.00002 -0.00068 -0.00070 -0.01173 D13 -3.13665 0.00000 -0.00007 -0.00025 -0.00032 -3.13698 D14 2.10871 0.00000 -0.00005 -0.00059 -0.00064 2.10807 D15 -1.01691 0.00001 -0.00010 -0.00016 -0.00026 -1.01717 D16 -2.04043 -0.00002 -0.00025 -0.00245 -0.00269 -2.04313 D17 1.09546 -0.00003 -0.00019 -0.00298 -0.00317 1.09229 D18 2.14878 -0.00001 -0.00028 -0.00246 -0.00274 2.14604 D19 -0.99851 -0.00002 -0.00022 -0.00300 -0.00321 -1.00172 D20 0.08385 0.00000 -0.00027 -0.00228 -0.00255 0.08130 D21 -3.06344 -0.00001 -0.00021 -0.00281 -0.00302 -3.06646 D22 -3.13218 0.00002 -0.00005 0.00063 0.00058 -3.13159 D23 -0.00721 0.00001 0.00000 0.00019 0.00019 -0.00701 D24 0.01141 -0.00001 -0.00003 -0.00013 -0.00016 0.01125 D25 3.13637 -0.00002 0.00002 -0.00057 -0.00055 3.13583 D26 -0.00657 0.00001 0.00008 0.00040 0.00048 -0.00609 D27 3.14095 0.00002 0.00002 0.00095 0.00097 -3.14127 D28 3.13877 -0.00001 0.00005 -0.00047 -0.00042 3.13835 D29 0.00311 0.00000 -0.00002 0.00008 0.00007 0.00318 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007789 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-2.004377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026947 0.002335 -0.042670 2 1 0 -0.064231 -0.040746 1.042986 3 1 0 1.017551 0.002142 -0.334004 4 6 0 -0.690401 1.326864 -0.509981 5 1 0 -0.071229 2.156757 -0.180208 6 1 0 -0.723082 1.345962 -1.592956 7 6 0 -0.131833 -2.108382 -1.381699 8 1 0 -0.669565 -2.947721 -1.780100 9 1 0 0.910892 -2.047849 -1.635210 10 6 0 -0.718282 -1.205684 -0.624140 11 1 0 -1.764897 -1.295747 -0.395524 12 6 0 -3.184580 1.549984 -0.653738 13 1 0 -3.170889 1.487950 -1.726327 14 1 0 -4.148220 1.665030 -0.194979 15 6 0 -2.078858 1.491183 0.058328 16 1 0 -2.132086 1.556531 1.132262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087150 0.000000 3 H 1.084366 1.751625 0.000000 4 C 1.553360 2.161979 2.168630 0.000000 5 H 2.159262 2.515010 2.418979 1.086667 0.000000 6 H 2.166408 3.050448 2.533893 1.083636 1.754467 7 C 2.501824 3.187285 2.621651 3.587870 4.431553 8 H 3.483453 4.097163 3.693134 4.459340 5.382690 9 H 2.760250 3.485980 2.430427 3.901150 4.556348 10 C 1.508430 2.136392 2.134511 2.535273 3.452791 11 H 2.197725 2.556678 3.070882 2.836501 3.851579 12 C 3.569211 3.891769 4.489537 2.508262 3.207079 13 H 3.863435 4.433659 4.657168 2.767358 3.527844 14 H 4.446644 4.595780 5.428601 3.488566 4.106564 15 C 2.537165 2.715710 3.458166 1.509235 2.128489 16 H 2.868380 2.614438 3.806083 2.197309 2.515946 6 7 8 9 10 6 H 0.000000 7 C 3.510940 0.000000 8 H 4.298093 1.073484 0.000000 9 H 3.766911 1.074805 1.824446 0.000000 10 C 2.729382 1.316313 2.091246 2.094209 0.000000 11 H 3.081858 2.073600 2.417813 3.043407 1.075072 12 C 2.642485 4.820045 5.274783 5.539005 3.698271 13 H 2.455546 4.721042 5.092611 5.401029 3.806017 14 H 3.713180 5.637225 5.990920 6.438505 4.493290 15 C 2.141484 4.338369 5.006974 4.932689 3.096776 16 H 3.075133 4.873664 5.559596 5.469019 3.565617 11 12 13 14 15 11 H 0.000000 12 C 3.190668 0.000000 13 H 3.390697 1.074469 0.000000 14 H 3.806133 1.073451 1.825256 0.000000 15 C 2.841044 1.316479 2.092256 2.092043 0.000000 16 H 3.256447 2.073061 3.042261 2.416224 1.077237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.702542 0.958425 -0.262737 2 1 0 -0.535617 1.326409 -1.272003 3 1 0 -1.362594 1.659649 0.235728 4 6 0 0.659921 0.916918 0.482179 5 1 0 1.010236 1.936885 0.615570 6 1 0 0.515390 0.483603 1.464837 7 6 0 -2.537088 -0.683573 0.181569 8 1 0 -2.953932 -1.671223 0.125386 9 1 0 -3.141670 0.060890 0.666814 10 6 0 -1.352197 -0.401826 -0.317763 11 1 0 -0.772880 -1.173522 -0.791742 12 6 0 2.274142 -0.970849 0.132889 13 1 0 2.039785 -1.404184 1.087762 14 1 0 3.005617 -1.487750 -0.458765 15 6 0 1.697411 0.135710 -0.286662 16 1 0 1.957778 0.540407 -1.250441 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0018640 1.9313967 1.6601832 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 217.6711038480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661145 A.U. after 9 cycles Convg = 0.1665D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001545 0.000029520 0.000007212 2 1 0.000009432 -0.000002768 0.000010997 3 1 0.000000373 0.000006135 0.000010529 4 6 0.000004499 -0.000052250 -0.000016462 5 1 0.000012123 0.000017097 0.000000006 6 1 -0.000003507 0.000002801 0.000006698 7 6 -0.000006312 0.000014329 -0.000014954 8 1 0.000002408 -0.000004070 0.000009005 9 1 0.000003038 -0.000003922 0.000005905 10 6 -0.000014883 0.000006404 -0.000012192 11 1 -0.000000392 0.000003067 -0.000001728 12 6 -0.000006919 -0.000018837 0.000005526 13 1 0.000000886 0.000010713 0.000001838 14 1 0.000000973 0.000017096 -0.000000897 15 6 -0.000013262 -0.000024830 -0.000023016 16 1 0.000009996 -0.000000486 0.000011534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052250 RMS 0.000013130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048584 RMS 0.000011254 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.05D+00 RLast= 8.54D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00291 0.00406 0.01725 0.01896 Eigenvalues --- 0.03134 0.03198 0.03233 0.03984 0.04263 Eigenvalues --- 0.04923 0.05454 0.05534 0.09205 0.09518 Eigenvalues --- 0.12755 0.13853 0.15924 0.15997 0.16001 Eigenvalues --- 0.16010 0.16045 0.16092 0.21888 0.22216 Eigenvalues --- 0.22677 0.25113 0.30007 0.31461 0.32834 Eigenvalues --- 0.35392 0.35415 0.35499 0.36286 0.36611 Eigenvalues --- 0.36641 0.36736 0.36768 0.36844 0.36892 Eigenvalues --- 0.62977 0.631081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16514833D-07. Quartic linear search produced a step of 0.05661. Iteration 1 RMS(Cart)= 0.00107120 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 0.00001 0.00000 0.00003 0.00004 2.05445 R2 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R3 2.93543 -0.00004 0.00000 -0.00014 -0.00015 2.93528 R4 2.85052 0.00000 -0.00001 -0.00003 -0.00004 2.85048 R5 2.05350 0.00002 0.00000 0.00004 0.00004 2.05354 R6 2.04778 -0.00001 0.00000 0.00000 0.00000 2.04778 R7 2.85204 0.00000 0.00000 0.00001 0.00001 2.85205 R8 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R9 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R10 2.48747 0.00000 0.00000 -0.00001 -0.00001 2.48747 R11 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.48778 0.00000 0.00000 0.00000 0.00000 2.48779 R15 2.03568 0.00001 0.00000 0.00001 0.00001 2.03570 A1 1.87688 -0.00001 0.00000 -0.00004 -0.00004 1.87684 A2 1.89607 0.00002 0.00001 0.00007 0.00008 1.89614 A3 1.91505 0.00002 0.00000 0.00005 0.00005 1.91510 A4 1.90788 0.00001 0.00001 0.00001 0.00002 1.90790 A5 1.91533 0.00002 -0.00001 0.00004 0.00003 1.91536 A6 1.95105 -0.00005 0.00000 -0.00013 -0.00013 1.95092 A7 1.89288 0.00000 0.00000 -0.00003 -0.00003 1.89285 A8 1.90558 0.00001 0.00000 0.00009 0.00010 1.90568 A9 1.95248 -0.00002 0.00001 0.00002 0.00003 1.95251 A10 1.88285 0.00000 0.00000 -0.00003 -0.00003 1.88281 A11 1.90368 0.00000 -0.00001 -0.00003 -0.00004 1.90364 A12 1.92480 0.00000 -0.00001 -0.00001 -0.00002 1.92478 A13 2.02915 0.00000 0.00000 0.00001 0.00001 2.02915 A14 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A15 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A16 2.17349 0.00000 0.00000 -0.00001 -0.00001 2.17348 A17 2.01673 0.00000 0.00001 0.00002 0.00003 2.01676 A18 2.09285 0.00000 0.00000 -0.00001 -0.00002 2.09284 A19 2.03113 0.00000 0.00000 -0.00002 -0.00002 2.03111 A20 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A21 2.12659 0.00000 0.00000 0.00001 0.00001 2.12660 A22 2.18204 0.00002 -0.00001 0.00002 0.00000 2.18204 A23 2.01248 -0.00002 0.00002 -0.00001 0.00000 2.01248 A24 2.08865 0.00000 0.00000 0.00000 -0.00001 2.08865 D1 1.16550 0.00000 -0.00008 0.00027 0.00019 1.16569 D2 -3.07029 0.00000 -0.00008 0.00026 0.00018 -3.07010 D3 -0.93483 0.00000 -0.00008 0.00032 0.00024 -0.93459 D4 -0.87784 0.00000 -0.00008 0.00027 0.00019 -0.87766 D5 1.16956 0.00000 -0.00008 0.00026 0.00018 1.16974 D6 -2.97818 0.00000 -0.00008 0.00032 0.00024 -2.97793 D7 -3.00195 0.00000 -0.00008 0.00030 0.00022 -3.00173 D8 -0.95454 0.00000 -0.00008 0.00029 0.00021 -0.95433 D9 1.18091 0.00000 -0.00008 0.00035 0.00027 1.18118 D10 -2.07040 0.00000 -0.00003 0.00049 0.00046 -2.06994 D11 1.08754 0.00000 -0.00001 0.00039 0.00038 1.08792 D12 -0.01173 0.00001 -0.00004 0.00050 0.00046 -0.01127 D13 -3.13698 0.00000 -0.00002 0.00040 0.00038 -3.13660 D14 2.10807 0.00000 -0.00004 0.00045 0.00042 2.10849 D15 -1.01717 0.00000 -0.00001 0.00036 0.00034 -1.01683 D16 -2.04313 -0.00001 -0.00015 -0.00193 -0.00208 -2.04521 D17 1.09229 -0.00001 -0.00018 -0.00145 -0.00163 1.09066 D18 2.14604 -0.00001 -0.00016 -0.00188 -0.00203 2.14401 D19 -1.00172 0.00000 -0.00018 -0.00140 -0.00158 -1.00331 D20 0.08130 -0.00001 -0.00014 -0.00181 -0.00195 0.07935 D21 -3.06646 0.00000 -0.00017 -0.00133 -0.00150 -3.06796 D22 -3.13159 -0.00001 0.00003 -0.00028 -0.00024 -3.13184 D23 -0.00701 -0.00001 0.00001 -0.00018 -0.00016 -0.00718 D24 0.01125 0.00001 -0.00001 0.00004 0.00003 0.01128 D25 3.13583 0.00001 -0.00003 0.00014 0.00011 3.13594 D26 -0.00609 0.00000 0.00003 0.00014 0.00017 -0.00592 D27 -3.14127 -0.00001 0.00005 -0.00035 -0.00030 -3.14156 D28 3.13835 0.00002 -0.00002 0.00070 0.00067 3.13902 D29 0.00318 0.00001 0.00000 0.00020 0.00020 0.00338 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005173 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-5.885948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026896 0.002294 -0.042862 2 1 0 -0.064041 -0.040704 1.042821 3 1 0 1.017579 0.002404 -0.334271 4 6 0 -0.690823 1.326449 -0.510303 5 1 0 -0.071785 2.156596 -0.180854 6 1 0 -0.723811 1.345378 -1.593274 7 6 0 -0.131187 -2.108752 -1.381369 8 1 0 -0.668673 -2.948363 -1.779522 9 1 0 0.911609 -2.048190 -1.634580 10 6 0 -0.717944 -1.205926 -0.624206 11 1 0 -1.764602 -1.296100 -0.395808 12 6 0 -3.184901 1.551121 -0.653571 13 1 0 -3.171317 1.490688 -1.726252 14 1 0 -4.148407 1.666532 -0.194621 15 6 0 -2.079174 1.490567 0.058342 16 1 0 -2.132281 1.554615 1.132367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087169 0.000000 3 H 1.084365 1.751612 0.000000 4 C 1.553283 2.161980 2.168576 0.000000 5 H 2.159184 2.515069 2.418842 1.086687 0.000000 6 H 2.166412 3.050494 2.533990 1.083639 1.754464 7 C 2.501798 3.187166 2.621652 3.587834 4.431474 8 H 3.483424 4.097033 3.693132 4.459307 5.382622 9 H 2.760225 3.485738 2.430426 3.901279 4.556381 10 C 1.508411 2.136424 2.134517 2.535081 3.452628 11 H 2.197731 2.556869 3.070901 2.836173 3.851357 12 C 3.569990 3.892482 4.490135 2.508272 3.206486 13 H 3.864777 4.434872 4.658267 2.767374 3.526866 14 H 4.447423 4.596516 5.429202 3.488581 4.105995 15 C 2.537133 2.715649 3.458128 1.509241 2.128478 16 H 2.867667 2.613557 3.805523 2.197323 2.516461 6 7 8 9 10 6 H 0.000000 7 C 3.510999 0.000000 8 H 4.298132 1.073482 0.000000 9 H 3.767308 1.074806 1.824448 0.000000 10 C 2.729154 1.316311 2.091236 2.094208 0.000000 11 H 3.081327 2.073590 2.417787 3.043403 1.075077 12 C 2.642411 4.821776 5.276791 5.540651 3.699737 13 H 2.455419 4.724118 5.096198 5.403919 3.808579 14 H 3.713115 5.639077 5.993138 6.440217 4.494845 15 C 2.141477 4.338492 5.007130 4.932906 3.096755 16 H 3.075173 4.872731 5.558602 5.468224 3.564616 11 12 13 14 15 11 H 0.000000 12 C 3.192235 0.000000 13 H 3.393393 1.074468 0.000000 14 H 3.807911 1.073451 1.825245 0.000000 15 C 2.840902 1.316480 2.092260 2.092051 0.000000 16 H 3.255317 2.073065 3.042267 2.416234 1.077244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.702809 0.958243 -0.262557 2 1 0 -0.536057 1.326351 -1.271827 3 1 0 -1.362720 1.659469 0.236087 4 6 0 0.659686 0.916463 0.482125 5 1 0 1.010029 1.936408 0.615769 6 1 0 0.515374 0.482865 1.464693 7 6 0 -2.537502 -0.683600 0.181563 8 1 0 -2.954468 -1.671188 0.125217 9 1 0 -3.142165 0.060958 0.666562 10 6 0 -1.352496 -0.401972 -0.317555 11 1 0 -0.773159 -1.173756 -0.791381 12 6 0 2.275518 -0.969962 0.132956 13 1 0 2.042649 -1.402605 1.088504 14 1 0 3.007290 -1.486395 -0.458740 15 6 0 1.697104 0.135528 -0.287104 16 1 0 1.956219 0.539697 -1.251449 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060542 1.9304831 1.6597726 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 217.6658329652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661210 A.U. after 8 cycles Convg = 0.5369D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006574 0.000018841 0.000000548 2 1 0.000002459 -0.000000180 -0.000002153 3 1 0.000000826 0.000000128 0.000007714 4 6 0.000005924 -0.000021956 0.000003383 5 1 0.000000760 0.000016081 0.000000037 6 1 0.000000164 -0.000000633 0.000008805 7 6 -0.000002374 -0.000000553 -0.000000115 8 1 -0.000000400 0.000000714 -0.000002906 9 1 0.000000708 -0.000001003 0.000001672 10 6 -0.000007999 -0.000017314 -0.000004874 11 1 -0.000000304 0.000007058 -0.000000460 12 6 -0.000002958 0.000009919 0.000005295 13 1 0.000000576 -0.000003015 0.000001295 14 1 0.000000488 -0.000003808 0.000001791 15 6 -0.000016342 -0.000000087 -0.000027604 16 1 0.000011900 -0.000004193 0.000007573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027604 RMS 0.000008167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024678 RMS 0.000006738 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.10D+00 RLast= 4.68D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00213 0.00268 0.00375 0.01715 0.01956 Eigenvalues --- 0.03155 0.03201 0.03245 0.04137 0.04549 Eigenvalues --- 0.04954 0.05458 0.05540 0.09174 0.09579 Eigenvalues --- 0.12797 0.14034 0.15977 0.15997 0.16001 Eigenvalues --- 0.16019 0.16068 0.16135 0.21709 0.21936 Eigenvalues --- 0.23301 0.24366 0.28367 0.31484 0.33546 Eigenvalues --- 0.35381 0.35495 0.35524 0.36193 0.36516 Eigenvalues --- 0.36638 0.36684 0.36743 0.36816 0.36961 Eigenvalues --- 0.63013 0.631381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.46348793D-08. Quartic linear search produced a step of 0.11671. Iteration 1 RMS(Cart)= 0.00043901 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R2 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R3 2.93528 -0.00001 -0.00002 -0.00003 -0.00005 2.93523 R4 2.85048 0.00002 0.00000 0.00005 0.00005 2.85053 R5 2.05354 0.00001 0.00000 0.00004 0.00004 2.05358 R6 2.04778 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R7 2.85205 0.00000 0.00000 0.00001 0.00001 2.85206 R8 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R9 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R10 2.48747 0.00000 0.00000 0.00000 0.00000 2.48747 R11 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.48779 0.00000 0.00000 0.00000 0.00000 2.48778 R15 2.03570 0.00001 0.00000 0.00002 0.00002 2.03572 A1 1.87684 -0.00001 -0.00001 -0.00004 -0.00004 1.87679 A2 1.89614 0.00000 0.00001 -0.00002 -0.00001 1.89614 A3 1.91510 0.00001 0.00001 -0.00001 -0.00001 1.91509 A4 1.90790 0.00001 0.00000 0.00008 0.00008 1.90798 A5 1.91536 0.00001 0.00000 0.00007 0.00007 1.91543 A6 1.95092 -0.00002 -0.00002 -0.00007 -0.00009 1.95083 A7 1.89285 0.00001 0.00000 0.00009 0.00008 1.89293 A8 1.90568 0.00000 0.00001 0.00001 0.00002 1.90570 A9 1.95251 -0.00001 0.00000 -0.00005 -0.00004 1.95247 A10 1.88281 0.00000 0.00000 -0.00001 -0.00002 1.88279 A11 1.90364 0.00000 -0.00001 -0.00004 -0.00005 1.90359 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A14 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A15 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A16 2.17348 0.00001 0.00000 0.00004 0.00003 2.17351 A17 2.01676 -0.00001 0.00000 -0.00006 -0.00005 2.01671 A18 2.09284 0.00000 0.00000 0.00002 0.00002 2.09285 A19 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 A20 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A21 2.12660 0.00000 0.00000 -0.00001 -0.00001 2.12659 A22 2.18204 0.00002 0.00000 0.00010 0.00010 2.18215 A23 2.01248 -0.00002 0.00000 -0.00013 -0.00013 2.01236 A24 2.08865 0.00000 0.00000 0.00002 0.00002 2.08867 D1 1.16569 0.00000 0.00002 0.00016 0.00018 1.16587 D2 -3.07010 0.00000 0.00002 0.00020 0.00022 -3.06988 D3 -0.93459 0.00000 0.00003 0.00018 0.00021 -0.93438 D4 -0.87766 0.00000 0.00002 0.00017 0.00019 -0.87746 D5 1.16974 0.00000 0.00002 0.00021 0.00023 1.16997 D6 -2.97793 0.00000 0.00003 0.00019 0.00022 -2.97771 D7 -3.00173 0.00000 0.00003 0.00008 0.00011 -3.00162 D8 -0.95433 0.00000 0.00002 0.00012 0.00015 -0.95419 D9 1.18118 0.00000 0.00003 0.00010 0.00014 1.18131 D10 -2.06994 0.00000 0.00005 0.00044 0.00049 -2.06945 D11 1.08792 0.00000 0.00004 0.00059 0.00063 1.08855 D12 -0.01127 0.00000 0.00005 0.00042 0.00048 -0.01080 D13 -3.13660 0.00000 0.00004 0.00057 0.00061 -3.13598 D14 2.10849 0.00000 0.00005 0.00052 0.00057 2.10906 D15 -1.01683 0.00001 0.00004 0.00066 0.00070 -1.01613 D16 -2.04521 0.00000 -0.00024 -0.00024 -0.00048 -2.04569 D17 1.09066 0.00000 -0.00019 -0.00033 -0.00052 1.09015 D18 2.14401 0.00000 -0.00024 -0.00029 -0.00053 2.14348 D19 -1.00331 0.00000 -0.00018 -0.00038 -0.00057 -1.00387 D20 0.07935 0.00000 -0.00023 -0.00025 -0.00048 0.07887 D21 -3.06796 0.00000 -0.00018 -0.00034 -0.00051 -3.06848 D22 -3.13184 0.00000 -0.00003 0.00014 0.00011 -3.13173 D23 -0.00718 0.00000 -0.00002 -0.00002 -0.00004 -0.00722 D24 0.01128 0.00000 0.00000 0.00010 0.00010 0.01139 D25 3.13594 0.00000 0.00001 -0.00005 -0.00004 3.13590 D26 -0.00592 0.00000 0.00002 0.00005 0.00007 -0.00585 D27 -3.14156 0.00000 -0.00003 0.00015 0.00011 -3.14145 D28 3.13902 0.00000 0.00008 -0.00015 -0.00007 3.13895 D29 0.00338 0.00000 0.00002 -0.00005 -0.00003 0.00335 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.303480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0735 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0748 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3163 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0751 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0735 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3165 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5347 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.641 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7272 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3144 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.7421 -DE/DX = 0.0 ! ! A6 A(4,1,10) 111.7792 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4521 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1872 -DE/DX = 0.0 ! ! A9 A(1,4,15) 111.8707 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8772 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.0704 -DE/DX = 0.0 ! ! A12 A(6,4,15) 110.2819 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.2619 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.7765 -DE/DX = 0.0 ! ! A15 A(9,7,10) 121.9615 -DE/DX = 0.0 ! ! A16 A(1,10,7) 124.531 -DE/DX = 0.0 ! ! A17 A(1,10,11) 115.5518 -DE/DX = 0.0 ! ! A18 A(7,10,11) 119.9107 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3741 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.7804 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8453 -DE/DX = 0.0 ! ! A22 A(4,15,12) 125.0218 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.3068 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6706 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.7889 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.904 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -53.5481 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2861 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0211 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) -170.6231 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -171.9865 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -54.6794 -DE/DX = 0.0 ! ! D9 D(10,1,4,15) 67.6765 -DE/DX = 0.0 ! ! D10 D(2,1,10,7) -118.5989 -DE/DX = 0.0 ! ! D11 D(2,1,10,11) 62.3332 -DE/DX = 0.0 ! ! D12 D(3,1,10,7) -0.6459 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -179.7138 -DE/DX = 0.0 ! ! D14 D(4,1,10,7) 120.8077 -DE/DX = 0.0 ! ! D15 D(4,1,10,11) -58.2602 -DE/DX = 0.0 ! ! D16 D(1,4,15,12) -117.1818 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 62.4903 -DE/DX = 0.0 ! ! D18 D(5,4,15,12) 122.8427 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -57.4852 -DE/DX = 0.0 ! ! D20 D(6,4,15,12) 4.5465 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -175.7813 -DE/DX = 0.0 ! ! D22 D(8,7,10,1) -179.4412 -DE/DX = 0.0 ! ! D23 D(8,7,10,11) -0.4113 -DE/DX = 0.0 ! ! D24 D(9,7,10,1) 0.6464 -DE/DX = 0.0 ! ! D25 D(9,7,10,11) 179.6762 -DE/DX = 0.0 ! ! D26 D(13,12,15,4) -0.3394 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.9983 -DE/DX = 0.0 ! ! D28 D(14,12,15,4) 179.8526 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.1937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026896 0.002294 -0.042862 2 1 0 -0.064041 -0.040704 1.042821 3 1 0 1.017579 0.002404 -0.334271 4 6 0 -0.690823 1.326449 -0.510303 5 1 0 -0.071785 2.156596 -0.180854 6 1 0 -0.723811 1.345378 -1.593274 7 6 0 -0.131187 -2.108752 -1.381369 8 1 0 -0.668673 -2.948363 -1.779522 9 1 0 0.911609 -2.048190 -1.634580 10 6 0 -0.717944 -1.205926 -0.624206 11 1 0 -1.764602 -1.296100 -0.395808 12 6 0 -3.184901 1.551121 -0.653571 13 1 0 -3.171317 1.490688 -1.726252 14 1 0 -4.148407 1.666532 -0.194621 15 6 0 -2.079174 1.490567 0.058342 16 1 0 -2.132281 1.554615 1.132367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087169 0.000000 3 H 1.084365 1.751612 0.000000 4 C 1.553283 2.161980 2.168576 0.000000 5 H 2.159184 2.515069 2.418842 1.086687 0.000000 6 H 2.166412 3.050494 2.533990 1.083639 1.754464 7 C 2.501798 3.187166 2.621652 3.587834 4.431474 8 H 3.483424 4.097033 3.693132 4.459307 5.382622 9 H 2.760225 3.485738 2.430426 3.901279 4.556381 10 C 1.508411 2.136424 2.134517 2.535081 3.452628 11 H 2.197731 2.556869 3.070901 2.836173 3.851357 12 C 3.569990 3.892482 4.490135 2.508272 3.206486 13 H 3.864777 4.434872 4.658267 2.767374 3.526866 14 H 4.447423 4.596516 5.429202 3.488581 4.105995 15 C 2.537133 2.715649 3.458128 1.509241 2.128478 16 H 2.867667 2.613557 3.805523 2.197323 2.516461 6 7 8 9 10 6 H 0.000000 7 C 3.510999 0.000000 8 H 4.298132 1.073482 0.000000 9 H 3.767308 1.074806 1.824448 0.000000 10 C 2.729154 1.316311 2.091236 2.094208 0.000000 11 H 3.081327 2.073590 2.417787 3.043403 1.075077 12 C 2.642411 4.821776 5.276791 5.540651 3.699737 13 H 2.455419 4.724118 5.096198 5.403919 3.808579 14 H 3.713115 5.639077 5.993138 6.440217 4.494845 15 C 2.141477 4.338492 5.007130 4.932906 3.096755 16 H 3.075173 4.872731 5.558602 5.468224 3.564616 11 12 13 14 15 11 H 0.000000 12 C 3.192235 0.000000 13 H 3.393393 1.074468 0.000000 14 H 3.807911 1.073451 1.825245 0.000000 15 C 2.840902 1.316480 2.092260 2.092051 0.000000 16 H 3.255317 2.073065 3.042267 2.416234 1.077244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.702809 0.958243 -0.262557 2 1 0 -0.536057 1.326351 -1.271827 3 1 0 -1.362720 1.659469 0.236087 4 6 0 0.659686 0.916463 0.482125 5 1 0 1.010029 1.936408 0.615769 6 1 0 0.515374 0.482865 1.464693 7 6 0 -2.537502 -0.683600 0.181563 8 1 0 -2.954468 -1.671188 0.125217 9 1 0 -3.142165 0.060958 0.666562 10 6 0 -1.352496 -0.401972 -0.317555 11 1 0 -0.773159 -1.173756 -0.791381 12 6 0 2.275518 -0.969962 0.132956 13 1 0 2.042649 -1.402605 1.088504 14 1 0 3.007290 -1.486395 -0.458740 15 6 0 1.697104 0.135528 -0.287104 16 1 0 1.956219 0.539697 -1.251449 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060542 1.9304831 1.6597726 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63720 -0.60046 Alpha occ. eigenvalues -- -0.59745 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29152 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35811 0.36382 0.37589 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59833 0.60600 0.86675 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01303 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11572 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29575 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40004 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53729 1.59667 1.63876 1.66018 Alpha virt. eigenvalues -- 1.73928 1.77062 2.01315 2.08161 2.33003 Alpha virt. eigenvalues -- 2.48424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462617 0.383749 0.393965 0.248849 -0.044847 -0.041345 2 H 0.383749 0.514257 -0.023280 -0.048713 -0.000458 0.003157 3 H 0.393965 -0.023280 0.491692 -0.037519 -0.002192 -0.000745 4 C 0.248849 -0.048713 -0.037519 5.455905 0.386846 0.388737 5 H -0.044847 -0.000458 -0.002192 0.386846 0.503843 -0.021920 6 H -0.041345 0.003157 -0.000745 0.388737 -0.021920 0.489417 7 C -0.080377 0.000667 0.001972 0.000540 -0.000026 0.000864 8 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 9 H -0.001840 0.000083 0.002397 0.000013 -0.000001 0.000046 10 C 0.265657 -0.048370 -0.050620 -0.090451 0.004086 -0.000313 11 H -0.039523 -0.000050 0.002173 -0.001722 0.000020 0.000338 12 C 0.000613 0.000180 -0.000048 -0.078926 0.001062 0.001848 13 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002248 14 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 15 C -0.091461 -0.001451 0.003525 0.270178 -0.048688 -0.048855 16 H 0.000039 0.001975 -0.000037 -0.040610 -0.000656 0.002208 7 8 9 10 11 12 1 C -0.080377 0.002671 -0.001840 0.265657 -0.039523 0.000613 2 H 0.000667 -0.000066 0.000083 -0.048370 -0.000050 0.000180 3 H 0.001972 0.000058 0.002397 -0.050620 0.002173 -0.000048 4 C 0.000540 -0.000070 0.000013 -0.090451 -0.001722 -0.078926 5 H -0.000026 0.000001 -0.000001 0.004086 0.000020 0.001062 6 H 0.000864 -0.000011 0.000046 -0.000313 0.000338 0.001848 7 C 5.195752 0.396778 0.399797 0.544556 -0.038975 0.000054 8 H 0.396778 0.467844 -0.021972 -0.051773 -0.001941 0.000000 9 H 0.399797 -0.021972 0.472547 -0.054819 0.002189 0.000000 10 C 0.544556 -0.051773 -0.054819 5.290709 0.394993 0.000112 11 H -0.038975 -0.001941 0.002189 0.394993 0.441883 0.001672 12 C 0.000054 0.000000 0.000000 0.000112 0.001672 5.195668 13 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.399409 14 H 0.000000 0.000000 0.000000 0.000002 0.000035 0.395992 15 C 0.000198 0.000001 -0.000001 -0.000168 0.004256 0.541959 16 H 0.000000 0.000000 0.000000 0.000154 0.000078 -0.041060 13 14 15 16 1 C 0.000001 -0.000071 -0.091461 0.000039 2 H 0.000006 0.000000 -0.001451 0.001975 3 H 0.000000 0.000001 0.003525 -0.000037 4 C -0.001786 0.002579 0.270178 -0.040610 5 H 0.000055 -0.000063 -0.048688 -0.000656 6 H 0.002248 0.000054 -0.048855 0.002208 7 C 0.000004 0.000000 0.000198 0.000000 8 H 0.000000 0.000000 0.000001 0.000000 9 H 0.000000 0.000000 -0.000001 0.000000 10 C 0.000067 0.000002 -0.000168 0.000154 11 H 0.000050 0.000035 0.004256 0.000078 12 C 0.399409 0.395992 0.541959 -0.041060 13 H 0.464953 -0.021371 -0.054378 0.002299 14 H -0.021371 0.466352 -0.051575 -0.002095 15 C -0.054378 -0.051575 5.288908 0.397761 16 H 0.002299 -0.002095 0.397761 0.460379 Mulliken atomic charges: 1 1 C -0.458698 2 H 0.218315 3 H 0.218660 4 C -0.453849 5 H 0.222937 6 H 0.224271 7 C -0.421805 8 H 0.208480 9 H 0.201563 10 C -0.203821 11 H 0.234524 12 C -0.418536 13 H 0.208445 14 H 0.210160 15 C -0.210209 16 H 0.219565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021724 2 H 0.000000 3 H 0.000000 4 C -0.006641 5 H 0.000000 6 H 0.000000 7 C -0.011762 8 H 0.000000 9 H 0.000000 10 C 0.030703 11 H 0.000000 12 C 0.000069 13 H 0.000000 14 H 0.000000 15 C 0.009356 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0503 YY= -37.4379 ZZ= -39.2172 XY= -0.8882 XZ= -2.1029 YZ= -0.1624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1485 YY= 1.4639 ZZ= -0.3154 XY= -0.8882 XZ= -2.1029 YZ= -0.1624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7404 YYY= -0.4735 ZZZ= -0.0852 XYY= -0.1287 XXY= -4.9268 XXZ= 1.0527 XZZ= 3.9997 YZZ= 0.8143 YYZ= 0.1311 XYZ= -1.8122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7363 YYYY= -212.9291 ZZZZ= -90.0227 XXXY= -11.1984 XXXZ= -30.3075 YYYX= 2.8051 YYYZ= 1.4239 ZZZX= -2.5837 ZZZY= -2.9675 XXYY= -148.5129 XXZZ= -145.8464 YYZZ= -50.9654 XXYZ= 1.3030 YYXZ= 0.0237 ZZXY= -3.3493 N-N= 2.176658329652D+02 E-N=-9.735485620439D+02 KE= 2.312810670201D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,5,D4,0 H,7,B7,1,A6,4,D5,0 H,7,B8,1,A7,4,D6,0 C,7,B9,1,A8,4,D7,0 H,10,B10,7,A9,1,D8,0 C,4,B11,1,A10,10,D9,0 H,12,B12,4,A11,1,D10,0 H,12,B13,4,A12,1,D11,0 C,12,B14,4,A13,1,D12,0 H,15,B15,12,A14,4,D13,0 Variables: B1=1.08716902 B2=1.08436468 B3=1.55328267 B4=1.08668734 B5=1.08363878 B6=2.50179765 B7=1.07348187 B8=1.07480601 B9=1.31631059 B10=1.07507698 B11=2.50827194 B12=1.07446762 B13=1.07345141 B14=1.31647982 B15=1.07724387 A1=107.5347418 A2=109.31439489 A3=108.45208299 A4=109.18715558 A5=122.71863025 A6=151.55643443 A7=92.1807606 A8=29.78230731 A9=119.91068034 A10=121.23602915 A11=92.25885709 A12=151.36707169 A13=29.52194365 A14=119.67057321 D1=117.77134055 D2=-50.28607598 D3=67.02109523 D4=-145.7234298 D5=-70.44378785 D6=109.10758699 D7=-71.44118889 D8=179.02985836 D9=41.11383996 D10=-105.38341237 D11=74.64405798 D12=74.9052986 D13=-179.65889782 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0268957909,0.0022938 009,-0.042861881|H,-0.0640414874,-0.0407040308,1.0428212503|H,1.017579 0504,0.0024041266,-0.3342706222|C,-0.6908231021,1.3264489124,-0.510302 5861|H,-0.0717851243,2.1565963828,-0.1808537567|H,-0.7238108207,1.3453 778567,-1.5932737323|C,-0.131187489,-2.1087515461,-1.3813693577|H,-0.6 686733504,-2.9483627418,-1.7795217286|H,0.911609097,-2.0481898463,-1.6 345797828|C,-0.7179438415,-1.2059262543,-0.6242055454|H,-1.7646022177, -1.2961003989,-0.3958081139|C,-3.1849009986,1.5511212963,-0.6535711769 |H,-3.1713168321,1.4906877422,-1.7262518939|H,-4.1484068495,1.66653176 75,-0.1946214708|C,-2.0791738194,1.4905668641,0.0583415205|H,-2.132281 4456,1.5546151915,1.1323674731||Version=IA32W-G03RevE.01|State=1-A|HF= -231.6926612|RMSD=5.369e-009|RMSF=8.167e-006|Thermal=0.|Dipole=0.04980 67,0.1001562,0.0737822|PG=C01 [X(C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 11:29:58 2011.