Entering Link 1 = C:\G03W\l1.exe PID= 2724. 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-Mar-2011 ****************************************** %chk=Gauche5.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; -------- Gauche 5 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31641 B2 1.50987 B3 1.55529 B4 1.50988 B5 1.31641 B6 1.07343 B7 1.07478 B8 1.07568 B9 1.08521 B10 1.08462 B11 1.08462 B12 1.08522 B13 1.07568 B14 1.07343 B15 1.07478 A1 124.42737 A2 112.38766 A3 112.38724 A4 124.42561 A5 121.86669 A6 121.84848 A7 119.53413 A8 109.86593 A9 109.44804 A10 108.77384 A11 108.3071 A12 116.03617 A13 121.86826 A14 121.84812 D1 131.78 D2 63.66032 D3 27.48 D4 -179.20919 D5 1.01446 D6 179.44214 D7 -107.55324 D8 10.81099 D9 -174.9874 D10 -57.90216 D11 -151.98465 D12 -179.21387 D13 1.00985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0748 estimate D2E/DX2 ! ! R4 R(2,3) 1.5099 estimate D2E/DX2 ! ! R5 R(2,9) 1.0757 estimate D2E/DX2 ! ! R6 R(3,4) 1.5553 estimate D2E/DX2 ! ! R7 R(3,10) 1.0852 estimate D2E/DX2 ! ! R8 R(3,11) 1.0846 estimate D2E/DX2 ! ! R9 R(4,5) 1.5099 estimate D2E/DX2 ! ! R10 R(4,12) 1.0846 estimate D2E/DX2 ! ! R11 R(4,13) 1.0852 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,14) 1.0757 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8667 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8485 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.2845 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4274 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5341 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.0363 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.3877 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.8659 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.448 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.307 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.7737 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.9488 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3872 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.7738 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3071 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4457 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.8677 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.9496 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.4256 estimate D2E/DX2 ! ! A20 A(4,5,14) 116.0362 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.5361 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8683 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8481 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2833 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.2092 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.233 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 1.0145 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.5434 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 131.78 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -107.5532 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 10.811 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -47.6798 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 72.9869 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -168.6488 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 63.6603 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -174.9874 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -57.9022 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -57.9002 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 63.4521 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.4627 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -174.9843 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -53.632 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 63.4532 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 27.48 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -151.9846 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -93.4873 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 87.0481 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 148.1478 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -31.3168 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.2139 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.0099 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.2333 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.543 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 6 0 0.000000 0.000000 1.316409 3 6 0 1.245405 0.000000 2.170030 4 6 0 1.192317 1.072375 3.295246 5 6 0 0.083922 0.811211 4.286707 6 6 0 -0.404971 -0.380179 4.559678 7 1 0 -0.911555 0.012582 -0.566712 8 1 0 0.912824 -0.016164 -0.567133 9 1 0 -0.935868 0.009112 1.846659 10 1 0 1.375563 -0.973109 2.632421 11 1 0 2.111233 0.191835 1.545570 12 1 0 2.145199 1.082293 3.813235 13 1 0 1.052572 2.044425 2.833416 14 1 0 -0.319916 1.676374 4.782176 15 1 0 -1.203134 -0.517439 5.264204 16 1 0 -0.024664 -1.270025 4.092039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316409 0.000000 3 C 2.502012 1.509868 0.000000 4 C 3.664731 2.547038 1.555287 0.000000 5 C 4.363595 3.080223 2.547043 1.509882 0.000000 6 C 4.593387 3.290491 2.928941 2.502006 1.316411 7 H 1.073430 2.092184 3.484593 4.523732 5.018411 8 H 1.074778 2.093141 2.757342 4.022562 4.993134 9 H 2.070286 1.075685 2.205132 2.785337 2.763542 10 H 3.125501 2.137990 1.085213 2.157990 2.754777 11 H 2.623527 2.132281 1.084624 2.163590 3.465176 12 H 4.507105 3.465166 2.163587 1.084617 2.132259 13 H 3.649086 2.754794 2.157994 1.085217 2.138027 14 H 5.077576 3.863174 3.476171 2.205136 1.075678 15 H 5.424676 4.159369 3.979572 3.484607 2.092205 16 H 4.284665 3.052490 2.630619 2.757311 2.093139 6 7 8 9 10 6 C 0.000000 7 H 5.166311 0.000000 8 H 5.305967 1.824605 0.000000 9 H 2.791751 2.413496 3.040509 0.000000 10 H 2.690016 4.054250 3.371501 2.631519 0.000000 11 H 3.967786 3.692034 2.437820 3.067388 1.754865 12 H 3.033046 5.447197 4.681130 3.809477 2.492255 13 H 3.314079 4.421204 3.978604 3.011658 3.041420 14 H 2.070302 5.632836 5.744514 3.431678 3.809968 15 H 1.073434 5.862211 6.223587 3.468183 3.712625 16 H 1.074777 4.912801 4.915174 2.740112 2.044328 11 12 13 14 15 11 H 0.000000 12 H 2.436467 0.000000 13 H 2.492268 1.754873 0.000000 14 H 4.311608 2.714512 2.411815 0.000000 15 H 5.031533 3.984443 4.190476 2.413553 0.000000 16 H 3.630922 3.212388 3.705422 3.040515 1.824595 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 2.592451 -0.408506 -0.222860 2 6 0 1.281964 -0.424954 -0.099218 3 6 0 0.478895 0.633352 0.618257 4 6 0 -0.736558 1.123792 -0.219036 5 6 0 -1.742407 0.026070 -0.470068 6 6 0 -1.928823 -1.008086 0.322843 7 1 0 3.121329 -1.177388 -0.753295 8 1 0 3.192676 0.373796 0.204788 9 1 0 0.718205 -1.230191 -0.536100 10 1 0 0.108138 0.240145 1.559328 11 1 0 1.116328 1.482723 0.838841 12 1 0 -1.217340 1.940296 0.308756 13 1 0 -0.366627 1.508220 -1.164056 14 1 0 -2.326073 0.117030 -1.369036 15 1 0 -2.648172 -1.772385 0.097798 16 1 0 -1.371596 -1.132253 1.233463 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1222231 2.0429769 1.7993200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5774035919 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) = -231.687571836 A.U. after 12 cycles Convg = 0.4269D-08 -V/T = 2.0017 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 -- -11.17427 -11.16939 -11.16709 -11.16637 -11.15764 Alpha occ. eigenvalues -- -11.15271 -1.10245 -1.04729 -0.97295 -0.87557 Alpha occ. eigenvalues -- -0.76430 -0.73559 -0.66742 -0.62177 -0.61344 Alpha occ. eigenvalues -- -0.59419 -0.55563 -0.51991 -0.49961 -0.47902 Alpha occ. eigenvalues -- -0.46249 -0.36571 -0.35403 Alpha virt. eigenvalues -- 0.18255 0.19689 0.27697 0.28944 0.31047 Alpha virt. eigenvalues -- 0.31814 0.33483 0.36393 0.37918 0.37998 Alpha virt. eigenvalues -- 0.39325 0.41042 0.42702 0.51390 0.52156 Alpha virt. eigenvalues -- 0.59790 0.61306 0.85422 0.90403 0.93030 Alpha virt. eigenvalues -- 0.96293 0.98928 1.01890 1.02595 1.05227 Alpha virt. eigenvalues -- 1.07272 1.10564 1.11877 1.12431 1.15156 Alpha virt. eigenvalues -- 1.16846 1.20250 1.31060 1.33019 1.34199 Alpha virt. eigenvalues -- 1.37418 1.38630 1.40066 1.41747 1.43288 Alpha virt. eigenvalues -- 1.45034 1.51264 1.59102 1.64577 1.66566 Alpha virt. eigenvalues -- 1.74630 1.78508 2.01723 2.05716 2.28324 Alpha virt. eigenvalues -- 2.53208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199444 0.542526 -0.080071 0.001002 0.000239 0.000126 2 C 0.542526 5.297579 0.267519 -0.086061 -0.002059 -0.001815 3 C -0.080071 0.267519 5.442047 0.261549 -0.079215 -0.009227 4 C 0.001002 -0.086061 0.261549 5.447177 0.262534 -0.081769 5 C 0.000239 -0.002059 -0.079215 0.262534 5.289239 0.536699 6 C 0.000126 -0.001815 -0.009227 -0.081769 0.536699 5.226335 7 H 0.397115 -0.051741 0.002651 -0.000071 0.000002 0.000001 8 H 0.399738 -0.055212 -0.001578 0.000012 -0.000003 -0.000001 9 H -0.039222 0.394877 -0.036906 -0.002673 0.003929 0.002845 10 H -0.000351 -0.050441 0.383897 -0.047933 -0.002737 -0.000256 11 H 0.001776 -0.050179 0.395299 -0.038489 0.003498 0.000048 12 H -0.000019 0.003680 -0.039306 0.385948 -0.047241 -0.000559 13 H 0.000418 0.000062 -0.042565 0.384100 -0.046256 0.002684 14 H 0.000001 -0.000071 0.002231 -0.037292 0.404398 -0.042603 15 H 0.000000 -0.000020 0.000095 0.002493 -0.049262 0.396982 16 H 0.000018 -0.000054 -0.000758 -0.002518 -0.054253 0.399951 7 8 9 10 11 12 1 C 0.397115 0.399738 -0.039222 -0.000351 0.001776 -0.000019 2 C -0.051741 -0.055212 0.394877 -0.050441 -0.050179 0.003680 3 C 0.002651 -0.001578 -0.036906 0.383897 0.395299 -0.039306 4 C -0.000071 0.000012 -0.002673 -0.047933 -0.038489 0.385948 5 C 0.000002 -0.000003 0.003929 -0.002737 0.003498 -0.047241 6 C 0.000001 -0.000001 0.002845 -0.000256 0.000048 -0.000559 7 H 0.468059 -0.022052 -0.001896 -0.000066 0.000063 0.000000 8 H -0.022052 0.474255 0.002172 0.000133 0.002229 -0.000001 9 H -0.001896 0.002172 0.435446 0.000238 0.002055 0.000048 10 H -0.000066 0.000133 0.000238 0.513119 -0.023075 -0.001233 11 H 0.000063 0.002229 0.002055 -0.023075 0.489540 -0.001559 12 H 0.000000 -0.000001 0.000048 -0.001233 -0.001559 0.492384 13 H -0.000007 0.000026 0.000089 0.003353 -0.001350 -0.024299 14 H 0.000000 0.000000 -0.000029 -0.000014 -0.000028 0.000761 15 H 0.000000 0.000000 0.000060 -0.000005 0.000000 -0.000060 16 H 0.000000 -0.000001 -0.000171 0.001819 0.000038 0.000182 13 14 15 16 1 C 0.000418 0.000001 0.000000 0.000018 2 C 0.000062 -0.000071 -0.000020 -0.000054 3 C -0.042565 0.002231 0.000095 -0.000758 4 C 0.384100 -0.037292 0.002493 -0.002518 5 C -0.046256 0.404398 -0.049262 -0.054253 6 C 0.002684 -0.042603 0.396982 0.399951 7 H -0.000007 0.000000 0.000000 0.000000 8 H 0.000026 0.000000 0.000000 -0.000001 9 H 0.000089 -0.000029 0.000060 -0.000171 10 H 0.003353 -0.000014 -0.000005 0.001819 11 H -0.001350 -0.000028 0.000000 0.000038 12 H -0.024299 0.000761 -0.000060 0.000182 13 H 0.502886 -0.002153 -0.000043 0.000035 14 H -0.002153 0.449955 -0.002316 0.002164 15 H -0.000043 -0.002316 0.460602 -0.021346 16 H 0.000035 0.002164 -0.021346 0.464100 Mulliken atomic charges: 1 1 C -0.422741 2 C -0.208590 3 C -0.465661 4 C -0.448010 5 C -0.219512 6 C -0.429440 7 H 0.207942 8 H 0.200282 9 H 0.239139 10 H 0.223551 11 H 0.220134 12 H 0.231274 13 H 0.223019 14 H 0.224998 15 H 0.212822 16 H 0.210794 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014517 2 C 0.030548 3 C -0.021976 4 C 0.006283 5 C 0.005486 6 C -0.005824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 731.9134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2858 Y= 0.3211 Z= -0.0430 Tot= 0.4320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2993 YY= -37.9432 ZZ= -39.2438 XY= 1.0177 XZ= 0.9188 YZ= 0.4609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4705 YY= 0.8856 ZZ= -0.4150 XY= 1.0177 XZ= 0.9188 YZ= 0.4609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0023 YYY= 0.5903 ZZZ= 0.3460 XYY= -1.6952 XXY= -2.1721 XXZ= -5.0247 XZZ= -3.5222 YZZ= 0.2196 YYZ= -0.0879 XYZ= 3.6395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -696.7223 YYYY= -199.7400 ZZZZ= -101.8350 XXXY= 10.9227 XXXZ= 9.2266 YYYX= 4.3296 YYYZ= 3.2417 ZZZX= 3.6202 ZZZY= -2.2298 XXYY= -141.2555 XXZZ= -138.1082 YYZZ= -50.1531 XXYZ= 8.3049 YYXZ= -4.0631 ZZXY= -0.6743 N-N= 2.205774035919D+02 E-N=-9.793883856382D+02 KE= 2.312961461242D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274781 0.000019916 -0.000175586 2 6 -0.002084891 0.001882083 -0.001228288 3 6 0.002840222 0.002403294 0.001752467 4 6 -0.001689135 -0.003975368 -0.008800212 5 6 -0.003070134 -0.000117419 0.002148211 6 6 -0.000739594 -0.001045959 0.003251162 7 1 -0.000078583 -0.000602989 0.000174151 8 1 -0.000045810 0.000766736 -0.000468111 9 1 0.001635101 -0.000256462 -0.000233678 10 1 0.002052126 0.000082251 -0.002574139 11 1 0.000244149 -0.001634447 0.000421203 12 1 0.001265875 0.001760695 0.000539865 13 1 0.000434948 -0.000006333 0.001675950 14 1 0.000259841 -0.000238066 0.000815783 15 1 0.000922134 0.000245578 0.000818291 16 1 -0.003221031 0.000716490 0.001882929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800212 RMS 0.002004605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018952278 RMS 0.003780806 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 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09233 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 0.27207 0.31362 0.31364 Eigenvalues --- 0.35371 0.35372 0.35441 0.35442 0.36521 Eigenvalues --- 0.36522 0.36633 0.36633 0.36799 0.36800 Eigenvalues --- 0.62834 0.628351000.000001000.000001000.00000 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=-5.47142620D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15397246 RMS(Int)= 0.00520513 Iteration 2 RMS(Cart)= 0.00873141 RMS(Int)= 0.00026974 Iteration 3 RMS(Cart)= 0.00004850 RMS(Int)= 0.00026805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48765 0.00047 0.00000 0.00074 0.00074 2.48839 R2 2.02849 -0.00003 0.00000 -0.00009 -0.00009 2.02840 R3 2.03104 0.00020 0.00000 0.00053 0.00053 2.03157 R4 2.85324 0.00051 0.00000 0.00161 0.00161 2.85485 R5 2.03275 -0.00154 0.00000 -0.00415 -0.00415 2.02860 R6 2.93907 0.00005 0.00000 0.00019 0.00019 2.93925 R7 2.05076 -0.00092 0.00000 -0.00257 -0.00257 2.04818 R8 2.04964 -0.00034 0.00000 -0.00094 -0.00094 2.04871 R9 2.85326 0.01022 0.00000 0.03204 0.03204 2.88531 R10 2.04963 0.00139 0.00000 0.00385 0.00385 2.05348 R11 2.05076 -0.00077 0.00000 -0.00216 -0.00216 2.04861 R12 2.48766 0.00244 0.00000 0.00385 0.00385 2.49150 R13 2.03274 0.00009 0.00000 0.00023 0.00023 2.03297 R14 2.02850 -0.00018 0.00000 -0.00048 -0.00048 2.02801 R15 2.03104 -0.00255 0.00000 -0.00686 -0.00686 2.02417 A1 2.12697 -0.00054 0.00000 -0.00326 -0.00326 2.12371 A2 2.12666 0.00071 0.00000 0.00427 0.00427 2.13093 A3 2.02955 -0.00017 0.00000 -0.00100 -0.00100 2.02855 A4 2.17167 -0.00067 0.00000 -0.00297 -0.00298 2.16869 A5 2.08626 0.00094 0.00000 0.00519 0.00518 2.09144 A6 2.02522 -0.00027 0.00000 -0.00215 -0.00216 2.02305 A7 1.96153 0.00012 0.00000 0.00504 0.00471 1.96625 A8 1.91752 0.00031 0.00000 0.01564 0.01517 1.93269 A9 1.91023 -0.00066 0.00000 -0.01605 -0.01606 1.89417 A10 1.89031 0.00200 0.00000 0.02748 0.02716 1.91748 A11 1.89846 -0.00037 0.00000 -0.01104 -0.01100 1.88746 A12 1.88406 -0.00146 0.00000 -0.02214 -0.02194 1.86212 A13 1.96153 0.01895 0.00000 0.09374 0.09329 2.05482 A14 1.89846 -0.00446 0.00000 -0.01177 -0.01201 1.88645 A15 1.89032 -0.00459 0.00000 -0.01278 -0.01301 1.87730 A16 1.91019 -0.00605 0.00000 -0.02363 -0.02444 1.88575 A17 1.91755 -0.00593 0.00000 -0.02307 -0.02385 1.89371 A18 1.88408 0.00153 0.00000 -0.02675 -0.02756 1.85652 A19 2.17164 0.01346 0.00000 0.05983 0.05915 2.23079 A20 2.02521 -0.00633 0.00000 -0.02728 -0.02797 1.99725 A21 2.08630 -0.00712 0.00000 -0.03198 -0.03265 2.05364 A22 2.12700 -0.00230 0.00000 -0.01390 -0.01391 2.11309 A23 2.12665 0.00388 0.00000 0.02345 0.02344 2.15009 A24 2.02953 -0.00158 0.00000 -0.00957 -0.00958 2.01995 D1 -3.12779 -0.00062 0.00000 -0.01838 -0.01839 3.13700 D2 0.00407 -0.00042 0.00000 -0.00942 -0.00941 -0.00534 D3 0.01771 -0.00076 0.00000 -0.02214 -0.02215 -0.00445 D4 -3.13362 -0.00056 0.00000 -0.01318 -0.01317 3.13639 D5 2.29999 -0.00151 0.00000 -0.05198 -0.05203 2.24797 D6 -1.87716 0.00132 0.00000 -0.00290 -0.00283 -1.87999 D7 0.18869 -0.00067 0.00000 -0.03021 -0.03025 0.15844 D8 -0.83217 -0.00171 0.00000 -0.06069 -0.06073 -0.89290 D9 1.27386 0.00112 0.00000 -0.01162 -0.01154 1.26233 D10 -2.94348 -0.00087 0.00000 -0.03893 -0.03895 -2.98243 D11 1.11108 0.00135 0.00000 0.07532 0.07541 1.18649 D12 -3.05411 0.00294 0.00000 0.09824 0.09847 -2.95564 D13 -1.01058 -0.00020 0.00000 0.05298 0.05297 -0.95762 D14 -1.01055 -0.00049 0.00000 0.03355 0.03339 -0.97716 D15 1.10745 0.00110 0.00000 0.05647 0.05645 1.16389 D16 -3.13221 -0.00204 0.00000 0.01121 0.01095 -3.12127 D17 -3.05405 0.00034 0.00000 0.05074 0.05077 -3.00328 D18 -0.93606 0.00193 0.00000 0.07366 0.07383 -0.86223 D19 1.10747 -0.00121 0.00000 0.02840 0.02833 1.13580 D20 0.47962 0.00104 0.00000 0.05632 0.05638 0.53599 D21 -2.65263 -0.00054 0.00000 -0.01377 -0.01383 -2.66647 D22 -1.63166 -0.00161 0.00000 0.02582 0.02625 -1.60542 D23 1.51928 -0.00319 0.00000 -0.04427 -0.04397 1.47531 D24 2.58567 0.00369 0.00000 0.08639 0.08609 2.67176 D25 -0.54658 0.00211 0.00000 0.01630 0.01588 -0.53070 D26 -3.12787 -0.00184 0.00000 -0.06361 -0.06351 3.09181 D27 0.01763 -0.00153 0.00000 -0.05535 -0.05525 -0.03762 D28 0.00407 -0.00021 0.00000 0.00882 0.00872 0.01279 D29 -3.13362 0.00010 0.00000 0.01708 0.01697 -3.11664 Item Value Threshold Converged? Maximum Force 0.018952 0.000450 NO RMS Force 0.003781 0.000300 NO Maximum Displacement 0.596704 0.001800 NO RMS Displacement 0.155755 0.001200 NO Predicted change in Energy=-2.969143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070672 0.067564 -0.108727 2 6 0 0.010416 -0.018437 1.203881 3 6 0 1.218128 -0.035599 2.111303 4 6 0 1.119896 1.009201 3.259331 5 6 0 0.063569 0.782184 4.338158 6 6 0 -0.406317 -0.367664 4.780154 7 1 0 -0.815351 0.072126 -0.714611 8 1 0 1.005965 0.136900 -0.634247 9 1 0 -0.943784 -0.081234 1.691664 10 1 0 1.372483 -1.025007 2.526009 11 1 0 2.096904 0.194601 1.519615 12 1 0 2.090007 1.068610 3.745309 13 1 0 0.945558 1.978234 2.805677 14 1 0 -0.285463 1.680978 4.815333 15 1 0 -1.120982 -0.403257 5.579966 16 1 0 -0.102774 -1.315909 4.385129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316801 0.000000 3 C 2.501165 1.510721 0.000000 4 C 3.651214 2.551835 1.555386 0.000000 5 C 4.503945 3.235354 2.638307 1.526838 0.000000 6 C 4.931338 3.617368 3.141950 2.556949 1.318447 7 H 1.073385 2.090623 3.483164 4.518352 5.177563 8 H 1.075058 2.096177 2.759133 3.991721 5.101893 9 H 2.071876 1.073487 2.202735 2.811655 2.960436 10 H 3.135324 2.148589 1.083851 2.177054 2.874557 11 H 2.602547 2.120968 1.084129 2.155164 3.524755 12 H 4.464683 3.459079 2.156253 1.086655 2.130719 13 H 3.593026 2.725241 2.147551 1.084076 2.134699 14 H 5.193871 4.002267 3.538248 2.201695 1.075801 15 H 5.831204 4.536328 4.199789 3.521636 2.085789 16 H 4.705191 3.437527 2.924767 2.858056 2.105201 6 7 8 9 10 6 C 0.000000 7 H 5.527491 0.000000 8 H 5.618261 1.824238 0.000000 9 H 3.147964 2.414575 3.042854 0.000000 10 H 2.945742 4.061027 3.386972 2.636651 0.000000 11 H 4.148900 3.672601 2.415077 3.058017 1.739269 12 H 3.060297 5.415254 4.606923 3.839725 2.526809 13 H 3.351024 4.373383 3.902210 3.008662 3.046299 14 H 2.052505 5.783551 5.809465 3.646379 3.913073 15 H 1.073179 6.319897 6.590304 3.905636 3.991314 16 H 1.071145 5.333082 5.341731 3.080012 2.391095 11 12 13 14 15 11 H 0.000000 12 H 2.391161 0.000000 13 H 2.482117 1.737841 0.000000 14 H 4.329751 2.676342 2.375392 0.000000 15 H 5.215235 3.980303 4.199853 2.372086 0.000000 16 H 3.915533 3.302059 3.800665 3.033114 1.815851 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 2.680527 -0.413121 -0.227037 2 6 0 1.373516 -0.472914 -0.078331 3 6 0 0.550372 0.572295 0.637384 4 6 0 -0.657268 1.066797 -0.208960 5 6 0 -1.789582 0.078142 -0.476658 6 6 0 -2.197922 -0.911081 0.293405 7 1 0 3.225244 -1.182461 -0.740413 8 1 0 3.262226 0.405362 0.156971 9 1 0 0.827803 -1.305137 -0.480793 10 1 0 0.201747 0.198037 1.592960 11 1 0 1.185420 1.424894 0.849812 12 1 0 -1.080468 1.937888 0.283911 13 1 0 -0.270044 1.412294 -1.160753 14 1 0 -2.337447 0.263971 -1.383664 15 1 0 -3.040140 -1.516323 0.017609 16 1 0 -1.732200 -1.159235 1.225539 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6482217 1.8352559 1.6635332 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 217.1640393211 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) = -231.688309698 A.U. after 13 cycles Convg = 0.3069D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281324 0.000590667 0.000510883 2 6 0.000407731 -0.000927324 0.000758032 3 6 -0.001234783 0.002332887 0.003012372 4 6 -0.001165388 -0.000426889 -0.001634037 5 6 0.002002809 -0.002733055 -0.001503512 6 6 0.001911299 0.001550980 -0.002580221 7 1 -0.000029839 0.000129885 -0.000072923 8 1 -0.000076754 -0.000081896 0.000233896 9 1 -0.001042412 -0.000588147 0.001023712 10 1 -0.002065757 -0.001387210 0.001183353 11 1 0.001230991 0.000172862 0.000803082 12 1 0.000250113 0.000254941 0.001225639 13 1 -0.000532586 0.000645043 0.000236162 14 1 0.000244569 0.001464085 -0.001165356 15 1 -0.000337259 0.000289811 0.000009794 16 1 0.000718589 -0.001286639 -0.002040874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012372 RMS 0.001240243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012086413 RMS 0.002544194 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= 2.49D-01 RLast= 2.88D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00240 0.00625 0.00648 0.01704 0.01765 Eigenvalues --- 0.03159 0.03195 0.03195 0.03206 0.03542 Eigenvalues --- 0.04164 0.05377 0.05564 0.09361 0.09999 Eigenvalues --- 0.12774 0.13342 0.15855 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.21627 0.21999 Eigenvalues --- 0.22006 0.25633 0.28873 0.31363 0.35016 Eigenvalues --- 0.35370 0.35406 0.35437 0.35997 0.36518 Eigenvalues --- 0.36561 0.36633 0.36798 0.36800 0.38915 Eigenvalues --- 0.62834 0.631751000.000001000.000001000.00000 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=-7.18398645D-04. Quartic linear search produced a step of -0.43980. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.09335934 RMS(Int)= 0.00160000 Iteration 2 RMS(Cart)= 0.00294562 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00007565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48839 -0.00065 -0.00033 -0.00007 -0.00040 2.48800 R2 2.02840 0.00007 0.00004 0.00002 0.00006 2.02846 R3 2.03157 -0.00019 -0.00023 0.00000 -0.00023 2.03133 R4 2.85485 -0.00067 -0.00071 -0.00014 -0.00085 2.85400 R5 2.02860 0.00143 0.00183 0.00000 0.00183 2.03042 R6 2.93925 -0.00586 -0.00008 -0.00480 -0.00488 2.93438 R7 2.04818 0.00142 0.00113 0.00036 0.00149 2.04967 R8 2.04871 0.00060 0.00041 0.00018 0.00059 2.04930 R9 2.88531 -0.00818 -0.01409 0.00089 -0.01321 2.87210 R10 2.05348 0.00079 -0.00169 0.00131 -0.00038 2.05310 R11 2.04861 0.00056 0.00095 -0.00010 0.00085 2.04946 R12 2.49150 -0.00285 -0.00169 -0.00019 -0.00188 2.48962 R13 2.03297 0.00063 -0.00010 0.00044 0.00033 2.03330 R14 2.02801 0.00022 0.00021 0.00003 0.00025 2.02826 R15 2.02417 0.00210 0.00302 -0.00017 0.00285 2.02702 A1 2.12371 0.00019 0.00144 -0.00040 0.00104 2.12475 A2 2.13093 -0.00026 -0.00188 0.00049 -0.00138 2.12954 A3 2.02855 0.00008 0.00044 -0.00009 0.00035 2.02890 A4 2.16869 0.00057 0.00131 -0.00004 0.00127 2.16996 A5 2.09144 0.00018 -0.00228 0.00141 -0.00086 2.09058 A6 2.02305 -0.00075 0.00095 -0.00137 -0.00042 2.02263 A7 1.96625 -0.00280 -0.00207 -0.00279 -0.00479 1.96145 A8 1.93269 -0.00055 -0.00667 -0.00231 -0.00888 1.92381 A9 1.89417 0.00256 0.00706 0.00389 0.01097 1.90514 A10 1.91748 0.00084 -0.01195 0.00284 -0.00907 1.90841 A11 1.88746 -0.00004 0.00484 -0.00028 0.00455 1.89201 A12 1.86212 0.00020 0.00965 -0.00120 0.00841 1.87053 A13 2.05482 -0.01209 -0.04103 0.00539 -0.03550 2.01931 A14 1.88645 0.00372 0.00528 0.00049 0.00578 1.89223 A15 1.87730 0.00431 0.00572 0.00222 0.00799 1.88529 A16 1.88575 0.00319 0.01075 -0.00400 0.00700 1.89275 A17 1.89371 0.00307 0.01049 -0.00296 0.00782 1.90153 A18 1.85652 -0.00143 0.01212 -0.00175 0.01061 1.86713 A19 2.23079 -0.00673 -0.02602 0.00555 -0.02037 2.21042 A20 1.99725 0.00170 0.01230 -0.00452 0.00788 2.00513 A21 2.05364 0.00507 0.01436 -0.00070 0.01376 2.06740 A22 2.11309 0.00040 0.00612 -0.00225 0.00387 2.11696 A23 2.15009 -0.00136 -0.01031 0.00286 -0.00746 2.14263 A24 2.01995 0.00097 0.00421 -0.00056 0.00365 2.02359 D1 3.13700 0.00018 0.00809 -0.00054 0.00756 -3.13862 D2 -0.00534 0.00003 0.00414 -0.00181 0.00232 -0.00302 D3 -0.00445 0.00013 0.00974 -0.00143 0.00832 0.00387 D4 3.13639 -0.00002 0.00579 -0.00271 0.00308 3.13947 D5 2.24797 -0.00001 0.02288 -0.00703 0.01585 2.26382 D6 -1.87999 -0.00137 0.00125 -0.00710 -0.00585 -1.88584 D7 0.15844 0.00007 0.01330 -0.00755 0.00576 0.16420 D8 -0.89290 0.00014 0.02671 -0.00580 0.02090 -0.87199 D9 1.26233 -0.00123 0.00507 -0.00586 -0.00079 1.26153 D10 -2.98243 0.00022 0.01713 -0.00632 0.01082 -2.97161 D11 1.18649 -0.00120 -0.03317 -0.04730 -0.08050 1.10600 D12 -2.95564 -0.00258 -0.04331 -0.04836 -0.09174 -3.04738 D13 -0.95762 -0.00022 -0.02329 -0.04904 -0.07230 -1.02991 D14 -0.97716 0.00090 -0.01468 -0.04441 -0.05907 -1.03623 D15 1.16389 -0.00047 -0.02482 -0.04547 -0.07031 1.09358 D16 -3.12127 0.00188 -0.00481 -0.04615 -0.05087 3.11105 D17 -3.00328 0.00023 -0.02233 -0.04436 -0.06671 -3.06999 D18 -0.86223 -0.00114 -0.03247 -0.04542 -0.07796 -0.94018 D19 1.13580 0.00121 -0.01246 -0.04610 -0.05851 1.07728 D20 0.53599 -0.00122 -0.02480 -0.02455 -0.04934 0.48666 D21 -2.66647 -0.00027 0.00608 -0.01815 -0.01206 -2.67853 D22 -1.60542 -0.00012 -0.01154 -0.02577 -0.03746 -1.64288 D23 1.47531 0.00083 0.01934 -0.01938 -0.00018 1.47512 D24 2.67176 -0.00169 -0.03786 -0.02011 -0.05783 2.61392 D25 -0.53070 -0.00074 -0.00698 -0.01371 -0.02056 -0.55126 D26 3.09181 0.00065 0.02793 0.00096 0.02889 3.12070 D27 -0.03762 -0.00023 0.02430 -0.00397 0.02033 -0.01729 D28 0.01279 -0.00021 -0.00383 -0.00551 -0.00934 0.00345 D29 -3.11664 -0.00109 -0.00747 -0.01044 -0.01790 -3.13454 Item Value Threshold Converged? Maximum Force 0.012086 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.337570 0.001800 NO RMS Displacement 0.094184 0.001200 NO Predicted change in Energy=-5.529536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020832 0.031561 -0.039499 2 6 0 0.015604 -0.032355 1.275528 3 6 0 1.257839 -0.011495 2.134214 4 6 0 1.169158 1.036015 3.277045 5 6 0 0.076658 0.797506 4.306365 6 6 0 -0.438583 -0.364920 4.651280 7 1 0 -0.888794 0.016144 -0.609206 8 1 0 0.933570 0.101167 -0.603013 9 1 0 -0.918145 -0.099203 1.802872 10 1 0 1.436127 -0.993149 2.559673 11 1 0 2.114678 0.229407 1.514693 12 1 0 2.125730 1.064684 3.791369 13 1 0 1.022149 2.011785 2.827091 14 1 0 -0.279017 1.683441 4.802693 15 1 0 -1.198060 -0.436078 5.406344 16 1 0 -0.130818 -1.291221 4.206495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316591 0.000000 3 C 2.501414 1.510273 0.000000 4 C 3.650622 2.545225 1.552805 0.000000 5 C 4.413199 3.142987 2.601521 1.519850 0.000000 6 C 4.729870 3.422365 3.055875 2.536922 1.317450 7 H 1.073416 2.091056 3.483555 4.514227 5.070056 8 H 1.074934 2.095091 2.758669 3.998035 5.032015 9 H 2.071982 1.074452 2.202814 2.796201 2.839225 10 H 3.131899 2.142437 1.084641 2.168733 2.847022 11 H 2.615119 2.128809 1.084442 2.156504 3.502813 12 H 4.491491 3.462019 2.158137 1.086454 2.129624 13 H 3.625088 2.756626 2.151578 1.084526 2.134637 14 H 5.124982 3.933402 3.515041 2.200903 1.075977 15 H 5.600142 4.324305 4.113216 3.507805 2.087244 16 H 4.449856 3.193234 2.803643 2.823091 2.101380 6 7 8 9 10 6 C 0.000000 7 H 5.293450 0.000000 8 H 5.450470 1.824357 0.000000 9 H 2.900692 2.415013 3.042577 0.000000 10 H 2.878199 4.057798 3.384180 2.629541 0.000000 11 H 4.087853 3.684735 2.428196 3.064156 1.745583 12 H 3.059234 5.436162 4.654052 3.817582 2.495456 13 H 3.333186 4.409356 3.927330 3.044673 3.045081 14 H 2.060138 5.695644 5.761563 3.547567 3.890629 15 H 1.073309 6.040447 6.398816 3.629993 3.918266 16 H 1.072654 5.047247 5.118889 2.796103 2.292637 11 12 13 14 15 11 H 0.000000 12 H 2.425091 0.000000 13 H 2.468376 1.744913 0.000000 14 H 4.319136 2.681128 2.388273 0.000000 15 H 5.153839 3.988485 4.192124 2.387759 0.000000 16 H 3.821042 3.288560 3.760576 3.037438 1.819317 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 2.617914 -0.433509 -0.238227 2 6 0 1.313025 -0.455058 -0.064410 3 6 0 0.527106 0.636605 0.622269 4 6 0 -0.693122 1.103899 -0.216707 5 6 0 -1.762427 0.053131 -0.466540 6 6 0 -2.049301 -0.975738 0.304697 7 1 0 3.134604 -1.232263 -0.735466 8 1 0 3.225693 0.382162 0.109291 9 1 0 0.739862 -1.287871 -0.428215 10 1 0 0.186094 0.298197 1.594708 11 1 0 1.174829 1.490166 0.789307 12 1 0 -1.152982 1.949196 0.287657 13 1 0 -0.325510 1.466011 -1.170611 14 1 0 -2.342205 0.200862 -1.360834 15 1 0 -2.838976 -1.657816 0.053355 16 1 0 -1.520584 -1.184618 1.214320 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2212362 1.9594241 1.7362575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8828980813 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) = -231.689002811 A.U. after 11 cycles Convg = 0.5966D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200492 0.000409527 0.000175826 2 6 -0.000313919 0.000350450 -0.000673852 3 6 -0.000684772 0.001602447 0.002543411 4 6 -0.001013659 -0.001607964 -0.002885160 5 6 -0.000065604 -0.001165188 -0.000715792 6 6 0.000826082 0.000589374 -0.000314096 7 1 -0.000035321 -0.000164364 -0.000024958 8 1 -0.000060693 0.000218078 -0.000017080 9 1 0.000252312 -0.000391069 0.000166301 10 1 -0.000584832 -0.000848000 0.000351795 11 1 0.000581965 -0.000588880 0.000469470 12 1 0.000492374 0.000995595 0.000588213 13 1 -0.000273485 0.000309196 0.000548972 14 1 0.000563188 0.000519956 0.000098463 15 1 0.000177125 0.000129084 0.000294443 16 1 -0.000061254 -0.000358243 -0.000605956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885160 RMS 0.000804389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002634858 RMS 0.000586374 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= 1.25D+00 RLast= 2.42D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00321 0.00617 0.00631 0.01703 0.01790 Eigenvalues --- 0.03154 0.03194 0.03195 0.03216 0.03739 Eigenvalues --- 0.04315 0.05376 0.05524 0.09288 0.09658 Eigenvalues --- 0.12794 0.13143 0.15819 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16055 0.21025 0.21998 Eigenvalues --- 0.22001 0.24675 0.27988 0.31343 0.32743 Eigenvalues --- 0.35351 0.35375 0.35411 0.35473 0.36517 Eigenvalues --- 0.36586 0.36633 0.36797 0.36800 0.36891 Eigenvalues --- 0.62833 0.629591000.000001000.000001000.00000 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=-6.20577576D-04. Quartic linear search produced a step of -0.07206. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.04100186 RMS(Int)= 0.00050433 Iteration 2 RMS(Cart)= 0.00095086 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48800 -0.00011 0.00003 -0.00019 -0.00016 2.48783 R2 2.02846 0.00005 0.00000 0.00009 0.00008 2.02855 R3 2.03133 -0.00003 0.00002 -0.00009 -0.00007 2.03126 R4 2.85400 0.00017 0.00006 0.00013 0.00019 2.85419 R5 2.03042 -0.00011 -0.00013 0.00016 0.00003 2.03045 R6 2.93438 -0.00263 0.00035 -0.00753 -0.00718 2.92720 R7 2.04967 0.00081 -0.00011 0.00168 0.00157 2.05125 R8 2.04930 0.00006 -0.00004 0.00025 0.00020 2.04950 R9 2.87210 -0.00183 0.00095 -0.00563 -0.00468 2.86742 R10 2.05310 0.00074 0.00003 0.00142 0.00144 2.05454 R11 2.04946 0.00009 -0.00006 0.00028 0.00022 2.04968 R12 2.48962 -0.00085 0.00014 -0.00118 -0.00104 2.48858 R13 2.03330 0.00029 -0.00002 0.00061 0.00059 2.03389 R14 2.02826 0.00007 -0.00002 0.00017 0.00015 2.02841 R15 2.02702 0.00054 -0.00021 0.00135 0.00114 2.02817 A1 2.12475 -0.00005 -0.00007 -0.00006 -0.00014 2.12461 A2 2.12954 0.00007 0.00010 0.00012 0.00022 2.12977 A3 2.02890 -0.00003 -0.00003 -0.00006 -0.00008 2.02881 A4 2.16996 0.00005 -0.00009 0.00036 0.00027 2.17023 A5 2.09058 0.00025 0.00006 0.00108 0.00115 2.09172 A6 2.02263 -0.00030 0.00003 -0.00145 -0.00142 2.02122 A7 1.96145 -0.00021 0.00035 -0.00189 -0.00154 1.95991 A8 1.92381 -0.00010 0.00064 -0.00200 -0.00136 1.92245 A9 1.90514 0.00027 -0.00079 0.00341 0.00262 1.90776 A10 1.90841 0.00038 0.00065 0.00107 0.00173 1.91014 A11 1.89201 -0.00024 -0.00033 -0.00096 -0.00129 1.89072 A12 1.87053 -0.00010 -0.00061 0.00051 -0.00010 1.87043 A13 2.01931 -0.00142 0.00256 -0.00881 -0.00625 2.01307 A14 1.89223 0.00084 -0.00042 0.00316 0.00272 1.89495 A15 1.88529 0.00100 -0.00058 0.00791 0.00734 1.89264 A16 1.89275 -0.00018 -0.00050 -0.00368 -0.00418 1.88857 A17 1.90153 0.00031 -0.00056 0.00266 0.00212 1.90365 A18 1.86713 -0.00050 -0.00076 -0.00074 -0.00151 1.86562 A19 2.21042 -0.00089 0.00147 -0.00497 -0.00350 2.20692 A20 2.00513 -0.00017 -0.00057 -0.00068 -0.00124 2.00389 A21 2.06740 0.00105 -0.00099 0.00558 0.00460 2.07200 A22 2.11696 -0.00014 -0.00028 -0.00029 -0.00057 2.11639 A23 2.14263 -0.00007 0.00054 -0.00097 -0.00044 2.14219 A24 2.02359 0.00020 -0.00026 0.00127 0.00101 2.02460 D1 -3.13862 -0.00014 -0.00054 -0.00164 -0.00219 -3.14081 D2 -0.00302 -0.00014 -0.00017 -0.00246 -0.00263 -0.00565 D3 0.00387 -0.00019 -0.00060 -0.00260 -0.00320 0.00067 D4 3.13947 -0.00019 -0.00022 -0.00342 -0.00365 3.13583 D5 2.26382 -0.00052 -0.00114 -0.03147 -0.03261 2.23121 D6 -1.88584 -0.00025 0.00042 -0.03285 -0.03243 -1.91827 D7 0.16420 -0.00027 -0.00042 -0.03137 -0.03178 0.13242 D8 -0.87199 -0.00052 -0.00151 -0.03068 -0.03219 -0.90418 D9 1.26153 -0.00026 0.00006 -0.03206 -0.03201 1.22953 D10 -2.97161 -0.00027 -0.00078 -0.03058 -0.03136 -3.00297 D11 1.10600 0.00062 0.00580 0.06379 0.06959 1.17558 D12 -3.04738 0.00006 0.00661 0.05531 0.06191 -2.98547 D13 -1.02991 0.00043 0.00521 0.06025 0.06546 -0.96445 D14 -1.03623 0.00063 0.00426 0.06688 0.07113 -0.96509 D15 1.09358 0.00006 0.00507 0.05840 0.06346 1.15704 D16 3.11105 0.00043 0.00367 0.06333 0.06701 -3.10513 D17 -3.06999 0.00067 0.00481 0.06622 0.07103 -2.99896 D18 -0.94018 0.00010 0.00562 0.05774 0.06336 -0.87683 D19 1.07728 0.00047 0.00422 0.06268 0.06690 1.14419 D20 0.48666 -0.00025 0.00356 -0.02806 -0.02450 0.46216 D21 -2.67853 -0.00055 0.00087 -0.03175 -0.03086 -2.70939 D22 -1.64288 -0.00023 0.00270 -0.02323 -0.02054 -1.66342 D23 1.47512 -0.00053 0.00001 -0.02691 -0.02691 1.44822 D24 2.61392 0.00030 0.00417 -0.02178 -0.01761 2.59631 D25 -0.55126 0.00000 0.00148 -0.02547 -0.02398 -0.57524 D26 3.12070 -0.00044 -0.00208 -0.00593 -0.00802 3.11268 D27 -0.01729 -0.00053 -0.00146 -0.01010 -0.01157 -0.02886 D28 0.00345 -0.00011 0.00067 -0.00204 -0.00136 0.00209 D29 -3.13454 -0.00021 0.00129 -0.00621 -0.00491 -3.13945 Item Value Threshold Converged? Maximum Force 0.002635 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.128378 0.001800 NO RMS Displacement 0.041176 0.001200 NO Predicted change in Energy=-3.027851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042677 0.046034 -0.055517 2 6 0 0.007669 -0.027709 1.258454 3 6 0 1.230639 -0.027931 2.144782 4 6 0 1.146849 1.041687 3.262065 5 6 0 0.083507 0.797360 4.316595 6 6 0 -0.411169 -0.369876 4.673076 7 1 0 -0.854305 0.043588 -0.645208 8 1 0 0.968119 0.112072 -0.598284 9 1 0 -0.937653 -0.087181 1.765707 10 1 0 1.368193 -1.007436 2.591882 11 1 0 2.109662 0.175578 1.542992 12 1 0 2.111835 1.099056 3.759610 13 1 0 0.972535 2.007427 2.800106 14 1 0 -0.261596 1.681870 4.823487 15 1 0 -1.146098 -0.449141 5.451380 16 1 0 -0.111937 -1.292106 4.212816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316504 0.000000 3 C 2.501608 1.510375 0.000000 4 C 3.635501 2.540825 1.549007 0.000000 5 C 4.436386 3.168393 2.591098 1.517375 0.000000 6 C 4.768495 3.457188 3.033930 2.531972 1.316899 7 H 1.073461 2.090936 3.483698 4.501955 5.105600 8 H 1.074896 2.095108 2.759154 3.974723 5.040654 9 H 2.072595 1.074466 2.201976 2.803316 2.886556 10 H 3.142533 2.142176 1.085472 2.167265 2.807550 11 H 2.616188 2.130883 1.084550 2.152292 3.490671 12 H 4.466035 3.457296 2.157377 1.087217 2.124939 13 H 3.586960 2.729365 2.153776 1.084641 2.134098 14 H 5.154922 3.962906 3.510790 2.198089 1.076287 15 H 5.655467 4.369144 4.093885 3.503324 2.086488 16 H 4.475845 3.215783 2.770815 2.816923 2.101151 6 7 8 9 10 6 C 0.000000 7 H 5.352707 0.000000 8 H 5.470096 1.824314 0.000000 9 H 2.968147 2.415898 3.043045 0.000000 10 H 2.811401 4.064837 3.404485 2.616555 0.000000 11 H 4.055803 3.686562 2.427389 3.066720 1.746273 12 H 3.059041 5.414280 4.612317 3.831734 2.520694 13 H 3.327796 4.366257 3.891201 3.017646 3.047836 14 H 2.062682 5.739504 5.776856 3.596751 3.855987 15 H 1.073388 6.123424 6.432987 3.709266 3.848387 16 H 1.073260 5.092700 5.126882 2.849911 2.213424 11 12 13 14 15 11 H 0.000000 12 H 2.401294 0.000000 13 H 2.495809 1.744647 0.000000 14 H 4.318961 2.665461 2.392308 0.000000 15 H 5.125012 3.984110 4.189582 2.391193 0.000000 16 H 3.770618 3.296697 3.749500 3.039712 1.820473 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 2.634105 -0.405242 -0.237761 2 6 0 1.328405 -0.459746 -0.078510 3 6 0 0.513353 0.588132 0.641819 4 6 0 -0.677793 1.093894 -0.209533 5 6 0 -1.770335 0.073334 -0.468829 6 6 0 -2.072541 -0.959276 0.290520 7 1 0 3.171934 -1.174530 -0.758580 8 1 0 3.221507 0.409588 0.144877 9 1 0 0.774824 -1.288372 -0.480262 10 1 0 0.143014 0.192475 1.582326 11 1 0 1.147516 1.435509 0.878543 12 1 0 -1.123846 1.948937 0.292441 13 1 0 -0.293745 1.450909 -1.159003 14 1 0 -2.355229 0.252876 -1.354300 15 1 0 -2.883089 -1.616785 0.039808 16 1 0 -1.534046 -1.197184 1.187910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4029573 1.9344868 1.7302713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9147393867 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) = -231.689264503 A.U. after 10 cycles Convg = 0.5636D-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 -0.000052852 0.000456110 0.000127026 2 6 0.000202650 0.000072656 -0.000221500 3 6 0.000567696 0.001218253 0.000894933 4 6 -0.000391604 -0.001225877 -0.001359955 5 6 -0.000207456 -0.000352221 -0.000174900 6 6 -0.000288353 0.000050001 -0.000241079 7 1 -0.000018248 0.000019891 -0.000017444 8 1 -0.000028687 -0.000032726 0.000050677 9 1 -0.000054987 -0.000463350 0.000316948 10 1 -0.000174055 0.000096670 -0.000138634 11 1 0.000151396 -0.000811952 -0.000134440 12 1 0.000245991 0.000853896 0.000248875 13 1 -0.000116898 -0.000005946 0.000057239 14 1 0.000347744 0.000014586 0.000334684 15 1 0.000094627 0.000001745 0.000091820 16 1 -0.000276965 0.000108262 0.000165751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359955 RMS 0.000435281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001041359 RMS 0.000320986 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= 8.64D-01 RLast= 2.24D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00317 0.00561 0.00651 0.01704 0.01804 Eigenvalues --- 0.03178 0.03195 0.03211 0.03229 0.03915 Eigenvalues --- 0.04443 0.05400 0.05544 0.09282 0.09599 Eigenvalues --- 0.12962 0.13142 0.15914 0.15992 0.16000 Eigenvalues --- 0.16000 0.16007 0.16154 0.21988 0.21997 Eigenvalues --- 0.22810 0.24834 0.28000 0.31426 0.34397 Eigenvalues --- 0.35358 0.35376 0.35455 0.35929 0.36522 Eigenvalues --- 0.36622 0.36637 0.36798 0.36800 0.38221 Eigenvalues --- 0.62838 0.632181000.000001000.000001000.00000 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=-2.93182375D-04. Quartic linear search produced a step of 0.30910. Iteration 1 RMS(Cart)= 0.04696890 RMS(Int)= 0.00102783 Iteration 2 RMS(Cart)= 0.00139383 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00014 -0.00005 -0.00035 -0.00040 2.48744 R2 2.02855 0.00002 0.00003 0.00013 0.00016 2.02871 R3 2.03126 -0.00005 -0.00002 -0.00022 -0.00024 2.03102 R4 2.85419 -0.00019 0.00006 -0.00060 -0.00054 2.85365 R5 2.03045 0.00022 0.00001 0.00067 0.00068 2.03113 R6 2.92720 -0.00098 -0.00222 -0.00805 -0.01027 2.91693 R7 2.05125 -0.00017 0.00049 0.00009 0.00058 2.05182 R8 2.04950 0.00004 0.00006 0.00021 0.00027 2.04977 R9 2.86742 0.00038 -0.00145 0.00002 -0.00143 2.86599 R10 2.05454 0.00038 0.00045 0.00217 0.00261 2.05716 R11 2.04968 -0.00001 0.00007 0.00002 0.00009 2.04976 R12 2.48858 0.00004 -0.00032 -0.00031 -0.00063 2.48795 R13 2.03389 0.00006 0.00018 0.00047 0.00065 2.03454 R14 2.02841 0.00000 0.00005 0.00007 0.00011 2.02852 R15 2.02817 -0.00024 0.00035 -0.00048 -0.00013 2.02804 A1 2.12461 0.00003 -0.00004 0.00015 0.00011 2.12472 A2 2.12977 -0.00004 0.00007 -0.00023 -0.00016 2.12960 A3 2.02881 0.00002 -0.00003 0.00008 0.00005 2.02886 A4 2.17023 0.00026 0.00008 0.00169 0.00177 2.17200 A5 2.09172 0.00014 0.00035 0.00201 0.00236 2.09408 A6 2.02122 -0.00040 -0.00044 -0.00371 -0.00415 2.01707 A7 1.95991 -0.00104 -0.00048 -0.00648 -0.00695 1.95296 A8 1.92245 0.00010 -0.00042 -0.00366 -0.00408 1.91838 A9 1.90776 0.00027 0.00081 0.00360 0.00442 1.91219 A10 1.91014 0.00047 0.00054 0.00294 0.00344 1.91358 A11 1.89072 0.00060 -0.00040 0.00710 0.00670 1.89743 A12 1.87043 -0.00036 -0.00003 -0.00318 -0.00322 1.86720 A13 2.01307 0.00043 -0.00193 0.00195 0.00002 2.01309 A14 1.89495 0.00019 0.00084 0.00582 0.00665 1.90160 A15 1.89264 0.00002 0.00227 0.00279 0.00506 1.89769 A16 1.88857 -0.00019 -0.00129 -0.00198 -0.00328 1.88528 A17 1.90365 -0.00032 0.00065 -0.00383 -0.00318 1.90047 A18 1.86562 -0.00018 -0.00047 -0.00533 -0.00583 1.85979 A19 2.20692 0.00095 -0.00108 0.00474 0.00365 2.21058 A20 2.00389 -0.00052 -0.00038 -0.00400 -0.00440 1.99949 A21 2.07200 -0.00043 0.00142 -0.00087 0.00054 2.07254 A22 2.11639 -0.00017 -0.00018 -0.00168 -0.00186 2.11453 A23 2.14219 0.00031 -0.00014 0.00245 0.00231 2.14450 A24 2.02460 -0.00014 0.00031 -0.00076 -0.00045 2.02415 D1 -3.14081 0.00003 -0.00068 0.00158 0.00091 -3.13990 D2 -0.00565 0.00000 -0.00081 -0.00164 -0.00245 -0.00811 D3 0.00067 0.00004 -0.00099 0.00166 0.00067 0.00134 D4 3.13583 0.00001 -0.00113 -0.00156 -0.00269 3.13314 D5 2.23121 -0.00019 -0.01008 -0.06192 -0.07201 2.15920 D6 -1.91827 -0.00024 -0.01002 -0.06526 -0.07526 -1.99353 D7 0.13242 -0.00046 -0.00982 -0.06912 -0.07894 0.05347 D8 -0.90418 -0.00016 -0.00995 -0.05884 -0.06881 -0.97299 D9 1.22953 -0.00021 -0.00989 -0.06218 -0.07206 1.15747 D10 -3.00297 -0.00043 -0.00969 -0.06604 -0.07574 -3.07871 D11 1.17558 -0.00021 0.02151 -0.00142 0.02009 1.19567 D12 -2.98547 -0.00001 0.01914 0.00178 0.02091 -2.96456 D13 -0.96445 -0.00011 0.02023 0.00007 0.02031 -0.94414 D14 -0.96509 0.00004 0.02199 0.00557 0.02757 -0.93753 D15 1.15704 0.00024 0.01962 0.00877 0.02839 1.18543 D16 -3.10513 0.00014 0.02071 0.00706 0.02779 -3.07734 D17 -2.99896 -0.00012 0.02196 0.00379 0.02574 -2.97323 D18 -0.87683 0.00008 0.01958 0.00699 0.02656 -0.85027 D19 1.14419 -0.00002 0.02068 0.00528 0.02596 1.17014 D20 0.46216 -0.00015 -0.00757 -0.07046 -0.07804 0.38412 D21 -2.70939 -0.00023 -0.00954 -0.07578 -0.08532 -2.79471 D22 -1.66342 -0.00055 -0.00635 -0.07784 -0.08419 -1.74761 D23 1.44822 -0.00062 -0.00832 -0.08316 -0.09147 1.35675 D24 2.59631 -0.00007 -0.00544 -0.06840 -0.07385 2.52246 D25 -0.57524 -0.00015 -0.00741 -0.07372 -0.08113 -0.65637 D26 3.11268 -0.00015 -0.00248 -0.00912 -0.01161 3.10107 D27 -0.02886 -0.00013 -0.00358 -0.00885 -0.01243 -0.04129 D28 0.00209 -0.00007 -0.00042 -0.00357 -0.00399 -0.00190 D29 -3.13945 -0.00005 -0.00152 -0.00329 -0.00481 3.13893 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.183201 0.001800 NO RMS Displacement 0.047124 0.001200 NO Predicted change in Energy=-1.730164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043679 0.063466 -0.039811 2 6 0 0.016854 -0.063924 1.270029 3 6 0 1.239946 -0.043231 2.155456 4 6 0 1.143243 1.045532 3.245344 5 6 0 0.096378 0.801791 4.315295 6 6 0 -0.430784 -0.357387 4.649588 7 1 0 -0.854438 0.043869 -0.627604 8 1 0 0.963164 0.193035 -0.581004 9 1 0 -0.922230 -0.184127 1.778874 10 1 0 1.375937 -1.014636 2.621066 11 1 0 2.121649 0.145301 1.552452 12 1 0 2.110232 1.141517 3.736025 13 1 0 0.942596 1.998880 2.768463 14 1 0 -0.200433 1.681908 4.859752 15 1 0 -1.142482 -0.433760 5.449552 16 1 0 -0.184384 -1.274942 4.150466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316294 0.000000 3 C 2.502326 1.510087 0.000000 4 C 3.600797 2.530121 1.543571 0.000000 5 C 4.417562 3.166928 2.585868 1.516619 0.000000 6 C 4.732092 3.421683 3.018398 2.533307 1.316566 7 H 1.073545 2.090880 3.484171 4.471441 5.090260 8 H 1.074769 2.094721 2.760551 3.924298 5.009555 9 H 2.074102 1.074825 2.199242 2.815807 2.905689 10 H 3.165041 2.139220 1.085779 2.165216 2.794117 11 H 2.619152 2.133940 1.084693 2.152574 3.487980 12 H 4.437317 3.452022 2.158524 1.088600 2.122870 13 H 3.527078 2.712464 2.152768 1.084687 2.131149 14 H 5.165720 3.997655 3.516249 2.194710 1.076631 15 H 5.638025 4.353074 4.084060 3.503053 2.085162 16 H 4.404744 3.131130 2.743336 2.822488 2.102098 6 7 8 9 10 6 C 0.000000 7 H 5.309354 0.000000 8 H 5.441061 1.824308 0.000000 9 H 2.917624 2.418205 3.044008 0.000000 10 H 2.794837 4.080302 3.447043 2.584686 0.000000 11 H 4.044732 3.690532 2.428168 3.070014 1.744556 12 H 3.088377 5.388447 4.566413 3.844944 2.536005 13 H 3.313125 4.310994 3.805316 3.036837 3.048080 14 H 2.062996 5.763850 5.759559 3.673538 3.842916 15 H 1.073448 6.102698 6.418273 3.685743 3.831473 16 H 1.073193 5.001818 5.085137 2.712699 2.200323 11 12 13 14 15 11 H 0.000000 12 H 2.400119 0.000000 13 H 2.510897 1.742017 0.000000 14 H 4.323362 2.625634 2.404262 0.000000 15 H 5.116371 3.999728 4.177742 2.389847 0.000000 16 H 3.752939 3.358020 3.727992 3.040774 1.820210 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 2.615564 -0.395175 -0.264475 2 6 0 1.318806 -0.471680 -0.051885 3 6 0 0.506523 0.582688 0.661463 4 6 0 -0.662049 1.094700 -0.207385 5 6 0 -1.770737 0.091332 -0.460755 6 6 0 -2.051440 -0.970069 0.265868 7 1 0 3.150226 -1.171073 -0.778886 8 1 0 3.198498 0.445273 0.065623 9 1 0 0.766278 -1.324038 -0.403237 10 1 0 0.120084 0.183524 1.594334 11 1 0 1.144609 1.422046 0.916184 12 1 0 -1.101472 1.968572 0.270428 13 1 0 -0.266846 1.429448 -1.160435 14 1 0 -2.392893 0.316781 -1.310007 15 1 0 -2.883807 -1.603664 0.025007 16 1 0 -1.474676 -1.257638 1.123999 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3559539 1.9590368 1.7464881 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 219.3290638981 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) = -231.689477356 A.U. after 11 cycles Convg = 0.3142D-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 -0.000252507 0.000326207 0.000019782 2 6 0.000201590 -0.000336564 -0.000262426 3 6 0.000534003 -0.000533945 -0.000856743 4 6 0.000126710 0.000472965 0.001059674 5 6 0.000737043 0.000001122 0.000454680 6 6 -0.000835476 -0.000091926 0.000112916 7 1 0.000014507 0.000187593 0.000017205 8 1 0.000069328 -0.000217034 0.000019686 9 1 -0.000014409 -0.000155437 -0.000392260 10 1 0.000166870 0.000447367 0.000161272 11 1 -0.000302947 -0.000112480 -0.000289796 12 1 -0.000405141 0.000143467 -0.000008600 13 1 -0.000214964 -0.000057452 -0.000615431 14 1 0.000302153 -0.000210072 0.000305618 15 1 -0.000198812 -0.000042078 -0.000196053 16 1 0.000072053 0.000178268 0.000470475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059674 RMS 0.000365662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001915832 RMS 0.000460276 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= 1.23D+00 RLast= 2.83D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00178 0.00565 0.00647 0.01709 0.01846 Eigenvalues --- 0.03193 0.03195 0.03229 0.03460 0.03955 Eigenvalues --- 0.04571 0.05375 0.05493 0.09284 0.09712 Eigenvalues --- 0.13034 0.13377 0.15995 0.16000 0.16003 Eigenvalues --- 0.16041 0.16138 0.16193 0.21985 0.22036 Eigenvalues --- 0.23202 0.24670 0.30343 0.31605 0.34642 Eigenvalues --- 0.35365 0.35445 0.35503 0.36268 0.36528 Eigenvalues --- 0.36630 0.36715 0.36798 0.36801 0.40882 Eigenvalues --- 0.62836 0.634381000.000001000.000001000.00000 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=-1.31217041D-04. Quartic linear search produced a step of 0.37284. Iteration 1 RMS(Cart)= 0.03988501 RMS(Int)= 0.00077728 Iteration 2 RMS(Cart)= 0.00130985 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48744 -0.00003 -0.00015 -0.00017 -0.00032 2.48712 R2 2.02871 -0.00002 0.00006 -0.00005 0.00001 2.02872 R3 2.03102 0.00002 -0.00009 0.00004 -0.00005 2.03097 R4 2.85365 0.00034 -0.00020 0.00133 0.00113 2.85478 R5 2.03113 -0.00016 0.00025 -0.00039 -0.00014 2.03099 R6 2.91693 0.00142 -0.00383 0.00184 -0.00199 2.91494 R7 2.05182 -0.00031 0.00022 -0.00018 0.00004 2.05186 R8 2.04977 -0.00010 0.00010 -0.00017 -0.00007 2.04970 R9 2.86599 0.00078 -0.00053 0.00026 -0.00027 2.86572 R10 2.05716 -0.00035 0.00097 -0.00033 0.00064 2.05780 R11 2.04976 0.00026 0.00003 0.00105 0.00109 2.05085 R12 2.48795 0.00044 -0.00023 0.00022 -0.00001 2.48794 R13 2.03454 -0.00010 0.00024 0.00006 0.00030 2.03484 R14 2.02852 -0.00001 0.00004 0.00006 0.00010 2.02862 R15 2.02804 -0.00035 -0.00005 -0.00050 -0.00054 2.02750 A1 2.12472 0.00006 0.00004 0.00038 0.00042 2.12514 A2 2.12960 -0.00009 -0.00006 -0.00057 -0.00063 2.12897 A3 2.02886 0.00003 0.00002 0.00019 0.00021 2.02907 A4 2.17200 -0.00010 0.00066 -0.00050 0.00014 2.17214 A5 2.09408 -0.00030 0.00088 -0.00168 -0.00081 2.09327 A6 2.01707 0.00040 -0.00155 0.00210 0.00054 2.01761 A7 1.95296 0.00065 -0.00259 0.00227 -0.00032 1.95264 A8 1.91838 0.00021 -0.00152 0.00345 0.00193 1.92030 A9 1.91219 -0.00062 0.00165 -0.00423 -0.00258 1.90961 A10 1.91358 -0.00044 0.00128 -0.00063 0.00064 1.91423 A11 1.89743 0.00007 0.00250 -0.00116 0.00134 1.89876 A12 1.86720 0.00010 -0.00120 0.00014 -0.00106 1.86614 A13 2.01309 0.00192 0.00001 0.00741 0.00742 2.02051 A14 1.90160 -0.00033 0.00248 0.00089 0.00338 1.90499 A15 1.89769 -0.00094 0.00189 -0.00282 -0.00094 1.89676 A16 1.88528 -0.00076 -0.00122 -0.00610 -0.00734 1.87794 A17 1.90047 -0.00032 -0.00119 0.00014 -0.00106 1.89941 A18 1.85979 0.00034 -0.00217 -0.00003 -0.00222 1.85757 A19 2.21058 0.00140 0.00136 0.00636 0.00771 2.21828 A20 1.99949 -0.00060 -0.00164 -0.00436 -0.00601 1.99348 A21 2.07254 -0.00080 0.00020 -0.00169 -0.00150 2.07105 A22 2.11453 0.00001 -0.00069 -0.00051 -0.00120 2.11333 A23 2.14450 0.00015 0.00086 0.00115 0.00202 2.14652 A24 2.02415 -0.00016 -0.00017 -0.00065 -0.00082 2.02333 D1 -3.13990 0.00022 0.00034 0.01008 0.01042 -3.12948 D2 -0.00811 0.00010 -0.00092 0.00047 -0.00044 -0.00855 D3 0.00134 0.00025 0.00025 0.01047 0.01072 0.01206 D4 3.13314 0.00013 -0.00100 0.00086 -0.00014 3.13300 D5 2.15920 -0.00013 -0.02685 -0.03381 -0.06066 2.09854 D6 -1.99353 -0.00010 -0.02806 -0.03065 -0.05871 -2.05224 D7 0.05347 -0.00022 -0.02943 -0.03096 -0.06039 -0.00692 D8 -0.97299 -0.00002 -0.02565 -0.02456 -0.05022 -1.02320 D9 1.15747 0.00001 -0.02687 -0.02141 -0.04827 1.10920 D10 -3.07871 -0.00010 -0.02824 -0.02171 -0.04995 -3.12866 D11 1.19567 0.00031 0.00749 0.02364 0.03112 1.22680 D12 -2.96456 0.00040 0.00780 0.02150 0.02931 -2.93525 D13 -0.94414 0.00011 0.00757 0.02042 0.02799 -0.91615 D14 -0.93753 -0.00009 0.01028 0.01817 0.02844 -0.90908 D15 1.18543 0.00000 0.01058 0.01603 0.02663 1.21205 D16 -3.07734 -0.00029 0.01036 0.01495 0.02531 -3.05203 D17 -2.97323 -0.00001 0.00960 0.01901 0.02859 -2.94463 D18 -0.85027 0.00008 0.00990 0.01687 0.02678 -0.82350 D19 1.17014 -0.00021 0.00968 0.01579 0.02546 1.19560 D20 0.38412 -0.00008 -0.02910 -0.05116 -0.08026 0.30386 D21 -2.79471 0.00001 -0.03181 -0.04136 -0.07318 -2.86789 D22 -1.74761 -0.00037 -0.03139 -0.05271 -0.08408 -1.83169 D23 1.35675 -0.00028 -0.03410 -0.04292 -0.07700 1.27975 D24 2.52246 -0.00020 -0.02754 -0.04951 -0.07705 2.44540 D25 -0.65637 -0.00012 -0.03025 -0.03971 -0.06997 -0.72634 D26 3.10107 0.00028 -0.00433 0.01269 0.00837 3.10943 D27 -0.04129 0.00033 -0.00463 0.01047 0.00584 -0.03546 D28 -0.00190 0.00019 -0.00149 0.00257 0.00108 -0.00082 D29 3.13893 0.00023 -0.00179 0.00034 -0.00145 3.13748 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.149335 0.001800 NO RMS Displacement 0.040178 0.001200 NO Predicted change in Energy=-9.165572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050590 0.077696 -0.037116 2 6 0 0.024478 -0.096564 1.267160 3 6 0 1.242915 -0.056554 2.159336 4 6 0 1.133623 1.046144 3.232405 5 6 0 0.114101 0.801135 4.327959 6 6 0 -0.446733 -0.345989 4.648743 7 1 0 -0.844785 0.051158 -0.628821 8 1 0 0.967309 0.254334 -0.569562 9 1 0 -0.912085 -0.263152 1.767353 10 1 0 1.384545 -1.020449 2.638716 11 1 0 2.125280 0.128881 1.556410 12 1 0 2.103779 1.178123 3.709029 13 1 0 0.901960 1.986294 2.742260 14 1 0 -0.135769 1.676777 4.902673 15 1 0 -1.139470 -0.414913 5.465913 16 1 0 -0.250811 -1.259630 4.121487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316125 0.000000 3 C 2.502812 1.510685 0.000000 4 C 3.577795 2.529460 1.542518 0.000000 5 C 4.425074 3.190985 2.590902 1.516474 0.000000 6 C 4.731185 3.423354 3.022553 2.538025 1.316559 7 H 1.073553 2.090977 3.484813 4.451198 5.104077 8 H 1.074744 2.094184 2.760344 3.887104 5.001266 9 H 2.073410 1.074753 2.200082 2.836468 2.956766 10 H 3.185190 2.141148 1.085799 2.164771 2.790294 11 H 2.616541 2.132572 1.084654 2.152607 3.489735 12 H 4.411363 3.451238 2.160338 1.088941 2.117549 13 H 3.477429 2.698924 2.151576 1.085262 2.130672 14 H 5.195509 4.048132 3.525777 2.190628 1.076792 15 H 5.651746 4.368712 4.091165 3.505737 2.084503 16 H 4.378728 3.094461 2.743838 2.832616 2.102984 6 7 8 9 10 6 C 0.000000 7 H 5.307434 0.000000 8 H 5.439725 1.824411 0.000000 9 H 2.919901 2.417638 3.043203 0.000000 10 H 2.801551 4.098177 3.477385 2.570463 0.000000 11 H 4.050096 3.688166 2.424127 3.069816 1.743856 12 H 3.116262 5.364795 4.522310 3.865593 2.548840 13 H 3.300483 4.261462 3.737930 3.049788 3.046985 14 H 2.062222 5.808853 5.760684 3.767788 3.835608 15 H 1.073500 6.119628 6.427547 3.708649 3.838016 16 H 1.072905 4.963507 5.077582 2.640492 2.220407 11 12 13 14 15 11 H 0.000000 12 H 2.394815 0.000000 13 H 2.520464 1.741307 0.000000 14 H 4.325021 2.586314 2.416623 0.000000 15 H 5.122355 4.017844 4.165515 2.387430 0.000000 16 H 3.762100 3.414213 3.710414 3.040719 1.819544 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 2.611027 -0.383347 -0.284474 2 6 0 1.323593 -0.484473 -0.030561 3 6 0 0.506372 0.571255 0.676375 4 6 0 -0.648289 1.090142 -0.205031 5 6 0 -1.783040 0.113680 -0.447009 6 6 0 -2.053424 -0.975863 0.240827 7 1 0 3.147729 -1.156849 -0.800382 8 1 0 3.183896 0.476290 0.012038 9 1 0 0.780903 -1.355707 -0.349203 10 1 0 0.107435 0.173058 1.604409 11 1 0 1.146689 1.405975 0.940404 12 1 0 -1.073516 1.982302 0.252160 13 1 0 -0.242376 1.399701 -1.162737 14 1 0 -2.433671 0.385468 -1.260822 15 1 0 -2.903958 -1.585576 0.001572 16 1 0 -1.450561 -1.313022 1.061805 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3647300 1.9575808 1.7438307 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 219.2671578731 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) = -231.689579068 A.U. after 11 cycles Convg = 0.2224D-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 -0.000087282 0.000064870 -0.000138457 2 6 0.000070550 0.000122469 0.000543214 3 6 0.000413187 -0.001452992 -0.001279258 4 6 0.000430582 0.001096633 0.002117477 5 6 0.000010633 0.000208617 -0.000400951 6 6 -0.000705401 0.000052234 -0.000074108 7 1 0.000041038 0.000037419 0.000032024 8 1 0.000074223 -0.000120720 -0.000023733 9 1 -0.000164904 -0.000052973 -0.000391556 10 1 0.000069597 0.000415559 0.000217228 11 1 -0.000246265 0.000237151 -0.000161414 12 1 -0.000193028 -0.000210153 -0.000536535 13 1 -0.000262474 -0.000167544 -0.000372143 14 1 0.000255652 -0.000217513 0.000310984 15 1 -0.000014705 -0.000069907 -0.000079467 16 1 0.000308598 0.000056850 0.000236697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117477 RMS 0.000508309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001383797 RMS 0.000257979 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 4 5 6 Trust test= 1.11D+00 RLast= 2.48D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00157 0.00561 0.00667 0.01716 0.01865 Eigenvalues --- 0.03194 0.03195 0.03274 0.03432 0.03929 Eigenvalues --- 0.04565 0.05360 0.05531 0.09396 0.10139 Eigenvalues --- 0.13205 0.13458 0.15998 0.16000 0.16003 Eigenvalues --- 0.16035 0.16146 0.16434 0.21994 0.22055 Eigenvalues --- 0.23572 0.25453 0.30472 0.31616 0.34511 Eigenvalues --- 0.35374 0.35449 0.35527 0.36199 0.36531 Eigenvalues --- 0.36632 0.36726 0.36800 0.36804 0.39021 Eigenvalues --- 0.62861 0.633161000.000001000.000001000.00000 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=-3.56943943D-05. Quartic linear search produced a step of 0.20128. Iteration 1 RMS(Cart)= 0.01612690 RMS(Int)= 0.00016095 Iteration 2 RMS(Cart)= 0.00022255 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48712 0.00013 -0.00006 0.00018 0.00012 2.48724 R2 2.02872 -0.00005 0.00000 -0.00013 -0.00013 2.02859 R3 2.03097 0.00006 -0.00001 0.00014 0.00013 2.03110 R4 2.85478 0.00004 0.00023 -0.00004 0.00019 2.85497 R5 2.03099 -0.00003 -0.00003 0.00003 0.00000 2.03099 R6 2.91494 0.00138 -0.00040 0.00312 0.00272 2.91766 R7 2.05186 -0.00026 0.00001 -0.00046 -0.00045 2.05141 R8 2.04970 -0.00007 -0.00001 -0.00011 -0.00013 2.04957 R9 2.86572 0.00009 -0.00006 -0.00070 -0.00076 2.86496 R10 2.05780 -0.00043 0.00013 -0.00082 -0.00069 2.05711 R11 2.05085 0.00008 0.00022 0.00018 0.00040 2.05125 R12 2.48794 0.00016 0.00000 -0.00001 -0.00001 2.48793 R13 2.03484 -0.00007 0.00006 -0.00003 0.00004 2.03488 R14 2.02862 -0.00005 0.00002 -0.00011 -0.00009 2.02853 R15 2.02750 -0.00011 -0.00011 -0.00006 -0.00017 2.02733 A1 2.12514 0.00002 0.00008 0.00003 0.00011 2.12525 A2 2.12897 -0.00003 -0.00013 -0.00010 -0.00022 2.12875 A3 2.02907 0.00001 0.00004 0.00007 0.00011 2.02918 A4 2.17214 -0.00035 0.00003 -0.00163 -0.00160 2.17054 A5 2.09327 -0.00025 -0.00016 -0.00141 -0.00158 2.09169 A6 2.01761 0.00060 0.00011 0.00309 0.00320 2.02080 A7 1.95264 0.00031 -0.00007 -0.00008 -0.00014 1.95249 A8 1.92030 0.00024 0.00039 0.00243 0.00282 1.92312 A9 1.90961 -0.00031 -0.00052 -0.00139 -0.00191 1.90770 A10 1.91423 -0.00042 0.00013 -0.00191 -0.00178 1.91244 A11 1.89876 -0.00001 0.00027 -0.00091 -0.00065 1.89812 A12 1.86614 0.00018 -0.00021 0.00191 0.00170 1.86784 A13 2.02051 0.00029 0.00149 -0.00052 0.00097 2.02148 A14 1.90499 -0.00043 0.00068 -0.00210 -0.00142 1.90356 A15 1.89676 -0.00028 -0.00019 -0.00182 -0.00201 1.89475 A16 1.87794 0.00029 -0.00148 0.00425 0.00277 1.88071 A17 1.89941 -0.00006 -0.00021 -0.00112 -0.00134 1.89807 A18 1.85757 0.00020 -0.00045 0.00155 0.00110 1.85868 A19 2.21828 0.00017 0.00155 0.00019 0.00174 2.22002 A20 1.99348 0.00005 -0.00121 0.00001 -0.00121 1.99227 A21 2.07105 -0.00022 -0.00030 -0.00032 -0.00062 2.07043 A22 2.11333 0.00017 -0.00024 0.00077 0.00052 2.11385 A23 2.14652 -0.00016 0.00041 -0.00092 -0.00052 2.14599 A24 2.02333 0.00000 -0.00016 0.00017 0.00000 2.02333 D1 -3.12948 0.00001 0.00210 -0.00164 0.00046 -3.12902 D2 -0.00855 0.00005 -0.00009 0.00147 0.00138 -0.00717 D3 0.01206 0.00009 0.00216 0.00085 0.00301 0.01507 D4 3.13300 0.00013 -0.00003 0.00395 0.00393 3.13693 D5 2.09854 0.00009 -0.01221 -0.00049 -0.01270 2.08584 D6 -2.05224 -0.00006 -0.01182 -0.00127 -0.01309 -2.06533 D7 -0.00692 0.00011 -0.01216 0.00165 -0.01051 -0.01743 D8 -1.02320 0.00006 -0.01011 -0.00342 -0.01353 -1.03674 D9 1.10920 -0.00010 -0.00972 -0.00421 -0.01392 1.09528 D10 -3.12866 0.00008 -0.01005 -0.00129 -0.01134 -3.14000 D11 1.22680 0.00001 0.00626 0.00037 0.00663 1.23343 D12 -2.93525 0.00026 0.00590 0.00394 0.00984 -2.92541 D13 -0.91615 0.00011 0.00563 0.00366 0.00929 -0.90686 D14 -0.90908 -0.00021 0.00573 -0.00133 0.00439 -0.90469 D15 1.21205 0.00004 0.00536 0.00225 0.00761 1.21966 D16 -3.05203 -0.00011 0.00509 0.00196 0.00705 -3.04498 D17 -2.94463 -0.00019 0.00576 -0.00204 0.00372 -2.94092 D18 -0.82350 0.00006 0.00539 0.00154 0.00693 -0.81656 D19 1.19560 -0.00008 0.00512 0.00125 0.00638 1.20198 D20 0.30386 -0.00005 -0.01616 -0.01839 -0.03455 0.26931 D21 -2.86789 -0.00010 -0.01473 -0.02319 -0.03793 -2.90582 D22 -1.83169 0.00009 -0.01692 -0.01857 -0.03550 -1.86719 D23 1.27975 0.00004 -0.01550 -0.02338 -0.03888 1.24087 D24 2.44540 -0.00027 -0.01551 -0.02205 -0.03756 2.40784 D25 -0.72634 -0.00032 -0.01408 -0.02686 -0.04094 -0.76728 D26 3.10943 0.00002 0.00168 -0.00328 -0.00159 3.10784 D27 -0.03546 0.00029 0.00117 0.00503 0.00621 -0.02925 D28 -0.00082 0.00006 0.00022 0.00171 0.00193 0.00111 D29 3.13748 0.00034 -0.00029 0.01002 0.00973 -3.13598 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.059557 0.001800 NO RMS Displacement 0.016136 0.001200 NO Predicted change in Energy=-2.161483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051855 0.077805 -0.033852 2 6 0 0.026554 -0.105808 1.269221 3 6 0 1.245228 -0.058379 2.160878 4 6 0 1.132113 1.048764 3.231042 5 6 0 0.120739 0.801197 4.332998 6 6 0 -0.457645 -0.340788 4.640668 7 1 0 -0.842621 0.046150 -0.626537 8 1 0 0.967571 0.265342 -0.564434 9 1 0 -0.909275 -0.286715 1.765802 10 1 0 1.392636 -1.018662 2.645198 11 1 0 2.125209 0.130303 1.555603 12 1 0 2.104555 1.191756 3.698920 13 1 0 0.887571 1.983608 2.736550 14 1 0 -0.104253 1.670165 4.927805 15 1 0 -1.141246 -0.411914 5.465247 16 1 0 -0.280063 -1.249533 4.098835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316188 0.000000 3 C 2.501904 1.510784 0.000000 4 C 3.573409 2.530620 1.543959 0.000000 5 C 4.426897 3.196601 2.592576 1.516072 0.000000 6 C 4.720799 3.414136 3.021405 2.538746 1.316555 7 H 1.073483 2.091041 3.484210 4.448115 5.108341 8 H 1.074813 2.094172 2.758481 3.878977 4.998911 9 H 2.072535 1.074754 2.202295 2.845645 2.972369 10 H 3.190179 2.143081 1.085559 2.164563 2.788956 11 H 2.613029 2.131224 1.084586 2.153348 3.490261 12 H 4.403186 3.450391 2.160290 1.088577 2.118989 13 H 3.464915 2.694450 2.151517 1.085475 2.129500 14 H 5.213254 4.068959 3.530559 2.189462 1.076811 15 H 5.648310 4.366245 4.091344 3.506196 2.084761 16 H 4.353286 3.067383 2.738802 2.833633 2.102610 6 7 8 9 10 6 C 0.000000 7 H 5.295411 0.000000 8 H 5.430628 1.824471 0.000000 9 H 2.910627 2.416305 3.042584 0.000000 10 H 2.804452 4.102981 3.482971 2.570579 0.000000 11 H 4.051011 3.684676 2.419281 3.070209 1.744707 12 H 3.130566 5.357970 4.508566 3.873757 2.550119 13 H 3.292125 4.249431 3.722276 3.053748 3.045826 14 H 2.061860 5.833809 5.769491 3.804695 3.831548 15 H 1.073452 6.116276 6.423616 3.708824 3.839449 16 H 1.072817 4.931978 5.059399 2.601148 2.228066 11 12 13 14 15 11 H 0.000000 12 H 2.391844 0.000000 13 H 2.522127 1.741905 0.000000 14 H 4.325901 2.572521 2.425604 0.000000 15 H 5.123382 4.028261 4.159376 2.387311 0.000000 16 H 3.762620 3.436019 3.697619 3.040187 1.819430 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 2.607695 -0.380149 -0.289917 2 6 0 1.322795 -0.486773 -0.025312 3 6 0 0.506467 0.571679 0.678787 4 6 0 -0.647997 1.090425 -0.205478 5 6 0 -1.788407 0.119224 -0.439377 6 6 0 -2.045159 -0.983572 0.232365 7 1 0 3.145144 -1.154626 -0.803433 8 1 0 3.177992 0.484460 -0.002801 9 1 0 0.784615 -1.365036 -0.332092 10 1 0 0.104863 0.178749 1.607636 11 1 0 1.148833 1.406092 0.938490 12 1 0 -1.064722 1.989479 0.245125 13 1 0 -0.240332 1.387891 -1.166508 14 1 0 -2.458870 0.409344 -1.230473 15 1 0 -2.902513 -1.586839 0.001472 16 1 0 -1.427371 -1.334518 1.036176 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3502059 1.9622070 1.7445235 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 219.2851760221 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) = -231.689604075 A.U. after 10 cycles Convg = 0.5203D-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 0.000023352 -0.000119228 -0.000163217 2 6 0.000057348 -0.000167818 0.000321518 3 6 0.000051249 -0.000737576 -0.000721597 4 6 0.000053918 0.000684684 0.001008492 5 6 0.000445867 0.000068457 0.000078945 6 6 -0.000111238 -0.000094504 0.000147828 7 1 0.000002155 0.000057990 0.000004219 8 1 0.000004064 0.000016724 -0.000004191 9 1 -0.000038828 0.000145862 -0.000206783 10 1 0.000028181 0.000174952 0.000063201 11 1 -0.000135809 0.000180625 -0.000032859 12 1 -0.000203158 -0.000143316 -0.000178794 13 1 -0.000053025 -0.000063566 -0.000226632 14 1 -0.000046255 -0.000061392 0.000027557 15 1 -0.000119643 0.000010491 -0.000139818 16 1 0.000041822 0.000047617 0.000022131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008492 RMS 0.000263752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000833696 RMS 0.000150680 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 5 6 7 Trust test= 1.16D+00 RLast= 1.01D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00169 0.00600 0.00636 0.01713 0.01953 Eigenvalues --- 0.03193 0.03196 0.03298 0.03509 0.03968 Eigenvalues --- 0.04557 0.05369 0.05515 0.09277 0.09792 Eigenvalues --- 0.13040 0.13520 0.15853 0.15999 0.16001 Eigenvalues --- 0.16007 0.16084 0.16162 0.21839 0.22012 Eigenvalues --- 0.23624 0.25410 0.27879 0.31533 0.34372 Eigenvalues --- 0.35369 0.35394 0.35464 0.35707 0.36530 Eigenvalues --- 0.36635 0.36701 0.36799 0.36803 0.37459 Eigenvalues --- 0.62850 0.631821000.000001000.000001000.00000 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=-1.33539578D-05. Quartic linear search produced a step of 0.21150. Iteration 1 RMS(Cart)= 0.00667505 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 0.00016 0.00003 0.00026 0.00029 2.48753 R2 2.02859 -0.00001 -0.00003 -0.00001 -0.00004 2.02855 R3 2.03110 0.00001 0.00003 0.00001 0.00004 2.03114 R4 2.85497 -0.00001 0.00004 -0.00015 -0.00011 2.85485 R5 2.03099 -0.00009 0.00000 -0.00018 -0.00018 2.03082 R6 2.91766 0.00083 0.00058 0.00273 0.00330 2.92096 R7 2.05141 -0.00012 -0.00010 -0.00036 -0.00045 2.05096 R8 2.04957 -0.00006 -0.00003 -0.00015 -0.00018 2.04939 R9 2.86496 -0.00004 -0.00016 -0.00028 -0.00044 2.86452 R10 2.05711 -0.00028 -0.00015 -0.00073 -0.00087 2.05624 R11 2.05125 0.00006 0.00009 0.00017 0.00025 2.05150 R12 2.48793 0.00012 0.00000 0.00016 0.00016 2.48809 R13 2.03488 -0.00002 0.00001 -0.00002 -0.00002 2.03486 R14 2.02853 -0.00003 -0.00002 -0.00009 -0.00011 2.02842 R15 2.02733 -0.00004 -0.00004 -0.00011 -0.00014 2.02719 A1 2.12525 0.00001 0.00002 0.00005 0.00007 2.12532 A2 2.12875 0.00000 -0.00005 0.00001 -0.00004 2.12871 A3 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 A4 2.17054 -0.00018 -0.00034 -0.00082 -0.00116 2.16938 A5 2.09169 -0.00012 -0.00033 -0.00082 -0.00116 2.09054 A6 2.02080 0.00030 0.00068 0.00161 0.00228 2.02308 A7 1.95249 0.00037 -0.00003 0.00115 0.00112 1.95361 A8 1.92312 0.00004 0.00060 0.00106 0.00165 1.92477 A9 1.90770 -0.00020 -0.00040 -0.00116 -0.00156 1.90614 A10 1.91244 -0.00024 -0.00038 -0.00100 -0.00138 1.91106 A11 1.89812 -0.00010 -0.00014 -0.00098 -0.00112 1.89700 A12 1.86784 0.00013 0.00036 0.00089 0.00125 1.86909 A13 2.02148 0.00017 0.00020 0.00042 0.00062 2.02210 A14 1.90356 -0.00013 -0.00030 -0.00100 -0.00130 1.90227 A15 1.89475 -0.00021 -0.00042 -0.00141 -0.00184 1.89291 A16 1.88071 -0.00001 0.00059 0.00037 0.00095 1.88166 A17 1.89807 0.00007 -0.00028 0.00086 0.00058 1.89865 A18 1.85868 0.00010 0.00023 0.00084 0.00107 1.85975 A19 2.22002 0.00003 0.00037 0.00027 0.00063 2.22066 A20 1.99227 0.00007 -0.00026 0.00032 0.00006 1.99233 A21 2.07043 -0.00009 -0.00013 -0.00040 -0.00054 2.06989 A22 2.11385 0.00007 0.00011 0.00030 0.00041 2.11426 A23 2.14599 -0.00007 -0.00011 -0.00030 -0.00041 2.14558 A24 2.02333 0.00000 0.00000 0.00002 0.00001 2.02335 D1 -3.12902 0.00007 0.00010 0.00271 0.00281 -3.12621 D2 -0.00717 0.00003 0.00029 0.00039 0.00068 -0.00649 D3 0.01507 0.00000 0.00064 0.00028 0.00092 0.01599 D4 3.13693 -0.00003 0.00083 -0.00204 -0.00121 3.13572 D5 2.08584 0.00004 -0.00269 0.00605 0.00336 2.08920 D6 -2.06533 0.00001 -0.00277 0.00631 0.00354 -2.06179 D7 -0.01743 0.00007 -0.00222 0.00732 0.00509 -0.01234 D8 -1.03674 0.00007 -0.00286 0.00831 0.00545 -1.03129 D9 1.09528 0.00005 -0.00294 0.00856 0.00562 1.10090 D10 -3.14000 0.00011 -0.00240 0.00958 0.00718 -3.13283 D11 1.23343 0.00010 0.00140 0.00468 0.00609 1.23951 D12 -2.92541 0.00011 0.00208 0.00468 0.00677 -2.91864 D13 -0.90686 0.00005 0.00196 0.00437 0.00634 -0.90052 D14 -0.90469 -0.00003 0.00093 0.00326 0.00419 -0.90050 D15 1.21966 -0.00002 0.00161 0.00326 0.00487 1.22453 D16 -3.04498 -0.00008 0.00149 0.00295 0.00444 -3.04053 D17 -2.94092 0.00001 0.00079 0.00331 0.00410 -2.93682 D18 -0.81656 0.00002 0.00147 0.00331 0.00478 -0.81179 D19 1.20198 -0.00004 0.00135 0.00300 0.00435 1.20633 D20 0.26931 -0.00006 -0.00731 -0.00875 -0.01606 0.25325 D21 -2.90582 0.00004 -0.00802 -0.00183 -0.00985 -2.91566 D22 -1.86719 0.00000 -0.00751 -0.00803 -0.01553 -1.88272 D23 1.24087 0.00010 -0.00822 -0.00110 -0.00932 1.23155 D24 2.40784 -0.00015 -0.00794 -0.00964 -0.01759 2.39026 D25 -0.76728 -0.00005 -0.00866 -0.00271 -0.01137 -0.77866 D26 3.10784 0.00021 -0.00034 0.00867 0.00834 3.11617 D27 -0.02925 0.00008 0.00131 0.00338 0.00469 -0.02456 D28 0.00111 0.00010 0.00041 0.00146 0.00187 0.00298 D29 -3.13598 -0.00002 0.00206 -0.00383 -0.00177 -3.13775 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.024237 0.001800 NO RMS Displacement 0.006673 0.001200 NO Predicted change in Energy=-7.526788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053813 0.073560 -0.035157 2 6 0 0.026104 -0.106369 1.268535 3 6 0 1.244265 -0.057317 2.160703 4 6 0 1.130821 1.050801 3.232344 5 6 0 0.126101 0.799666 4.339251 6 6 0 -0.458862 -0.340766 4.640535 7 1 0 -0.839941 0.043663 -0.628988 8 1 0 0.970758 0.257861 -0.564790 9 1 0 -0.911491 -0.282893 1.763157 10 1 0 1.394063 -1.016495 2.645941 11 1 0 2.123040 0.133974 1.554661 12 1 0 2.105030 1.197849 3.694177 13 1 0 0.879359 1.983501 2.736983 14 1 0 -0.092547 1.665713 4.940631 15 1 0 -1.142524 -0.413131 5.464880 16 1 0 -0.289063 -1.246326 4.091080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316342 0.000000 3 C 2.501221 1.510724 0.000000 4 C 3.576522 2.532980 1.545707 0.000000 5 C 4.434851 3.203154 2.594375 1.515841 0.000000 6 C 4.721928 3.414751 3.021681 2.539007 1.316639 7 H 1.073464 2.091204 3.483746 4.450630 5.117438 8 H 1.074833 2.094305 2.757255 3.882344 5.005658 9 H 2.071909 1.074662 2.203682 2.847506 2.980736 10 H 3.189479 2.144036 1.085319 2.164920 2.788094 11 H 2.610148 2.129970 1.084492 2.153994 3.490681 12 H 4.402210 3.450602 2.160533 1.088116 2.119158 13 H 3.466146 2.692943 2.151789 1.085608 2.129818 14 H 5.226360 4.079049 3.533256 2.189290 1.076802 15 H 5.649646 4.366819 4.091570 3.506481 2.085024 16 H 4.345745 3.060326 2.737004 2.833776 2.102387 6 7 8 9 10 6 C 0.000000 7 H 5.297252 0.000000 8 H 5.431167 1.824454 0.000000 9 H 2.913336 2.415392 3.042140 0.000000 10 H 2.805058 4.103641 3.480224 2.575473 0.000000 11 H 4.051446 3.681811 2.415611 3.070119 1.745244 12 H 3.136315 5.356748 4.506545 3.875672 2.550999 13 H 3.288855 4.248379 3.726646 3.048283 3.045191 14 H 2.061602 5.848957 5.781204 3.816290 3.830125 15 H 1.073393 6.118451 6.424414 3.711211 3.839888 16 H 1.072741 4.924081 5.052410 2.595158 2.230283 11 12 13 14 15 11 H 0.000000 12 H 2.389494 0.000000 13 H 2.522971 1.742337 0.000000 14 H 4.326643 2.569414 2.429332 0.000000 15 H 5.123772 4.034507 4.156113 2.387233 0.000000 16 H 3.762564 3.444300 3.691960 3.039791 1.819323 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 2.610067 -0.378293 -0.288434 2 6 0 1.324389 -0.486466 -0.027502 3 6 0 0.507009 0.570441 0.677567 4 6 0 -0.650024 1.090204 -0.205795 5 6 0 -1.794055 0.122208 -0.433727 6 6 0 -2.043632 -0.986804 0.230608 7 1 0 3.148853 -1.149804 -0.804966 8 1 0 3.179227 0.485506 0.003410 9 1 0 0.788228 -1.363690 -0.340403 10 1 0 0.105489 0.178034 1.606392 11 1 0 1.149364 1.405283 0.935526 12 1 0 -1.061359 1.991692 0.243782 13 1 0 -0.242633 1.382851 -1.168570 14 1 0 -2.471212 0.417081 -1.217315 15 1 0 -2.900327 -1.591054 0.000113 16 1 0 -1.418155 -1.343643 1.025729 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3590531 1.9598321 1.7413704 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 219.2271292362 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) = -231.689611955 A.U. after 9 cycles Convg = 0.7748D-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 0.000018747 -0.000014313 -0.000034833 2 6 0.000019997 0.000077580 0.000080342 3 6 -0.000064090 -0.000161841 -0.000081150 4 6 0.000003209 0.000030476 0.000184593 5 6 -0.000041297 0.000070619 -0.000144388 6 6 -0.000097043 0.000008796 -0.000107842 7 1 0.000001668 -0.000051005 -0.000010380 8 1 -0.000009262 -0.000005972 -0.000002941 9 1 -0.000002874 0.000055945 0.000002192 10 1 0.000040176 -0.000024967 -0.000003856 11 1 -0.000009374 0.000077849 0.000041638 12 1 0.000013466 -0.000022063 -0.000050949 13 1 -0.000020468 -0.000002322 0.000018252 14 1 0.000040046 -0.000012552 0.000041924 15 1 0.000060406 -0.000006829 0.000048030 16 1 0.000046694 -0.000019399 0.000019368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184593 RMS 0.000059126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116922 RMS 0.000035982 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 5 6 7 8 Trust test= 1.05D+00 RLast= 4.09D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00180 0.00486 0.00599 0.01710 0.02034 Eigenvalues --- 0.03173 0.03199 0.03366 0.03808 0.04015 Eigenvalues --- 0.04547 0.05374 0.05526 0.09111 0.09766 Eigenvalues --- 0.13047 0.13631 0.15899 0.16000 0.16002 Eigenvalues --- 0.16009 0.16110 0.16158 0.21936 0.22035 Eigenvalues --- 0.23359 0.25084 0.27830 0.31562 0.34574 Eigenvalues --- 0.35371 0.35412 0.35454 0.35984 0.36532 Eigenvalues --- 0.36637 0.36701 0.36799 0.36804 0.38110 Eigenvalues --- 0.62786 0.632131000.000001000.000001000.00000 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=-3.43686989D-06. Quartic linear search produced a step of 0.05649. Iteration 1 RMS(Cart)= 0.00486712 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48753 0.00004 0.00002 0.00010 0.00011 2.48764 R2 2.02855 0.00001 0.00000 0.00001 0.00001 2.02856 R3 2.03114 -0.00001 0.00000 -0.00002 -0.00001 2.03113 R4 2.85485 -0.00005 -0.00001 -0.00016 -0.00017 2.85469 R5 2.03082 -0.00001 -0.00001 -0.00004 -0.00005 2.03076 R6 2.92096 0.00004 0.00019 0.00069 0.00087 2.92184 R7 2.05096 0.00003 -0.00003 -0.00001 -0.00003 2.05092 R8 2.04939 -0.00002 -0.00001 -0.00007 -0.00008 2.04931 R9 2.86452 -0.00012 -0.00002 -0.00025 -0.00027 2.86425 R10 2.05624 -0.00001 -0.00005 -0.00017 -0.00022 2.05603 R11 2.05150 -0.00001 0.00001 -0.00001 0.00000 2.05151 R12 2.48809 0.00000 0.00001 0.00005 0.00006 2.48815 R13 2.03486 0.00001 0.00000 -0.00001 -0.00001 2.03485 R14 2.02842 0.00000 -0.00001 -0.00002 -0.00002 2.02840 R15 2.02719 0.00001 -0.00001 0.00000 -0.00001 2.02718 A1 2.12532 0.00000 0.00000 -0.00003 -0.00002 2.12530 A2 2.12871 0.00001 0.00000 0.00006 0.00006 2.12877 A3 2.02915 0.00000 0.00000 -0.00004 -0.00004 2.02911 A4 2.16938 0.00001 -0.00007 -0.00006 -0.00012 2.16925 A5 2.09054 -0.00001 -0.00007 -0.00014 -0.00020 2.09033 A6 2.02308 0.00000 0.00013 0.00022 0.00035 2.02343 A7 1.95361 0.00002 0.00006 0.00029 0.00036 1.95397 A8 1.92477 0.00001 0.00009 0.00039 0.00049 1.92526 A9 1.90614 0.00002 -0.00009 -0.00004 -0.00012 1.90602 A10 1.91106 -0.00002 -0.00008 -0.00025 -0.00032 1.91074 A11 1.89700 -0.00004 -0.00006 -0.00060 -0.00067 1.89634 A12 1.86909 0.00001 0.00007 0.00018 0.00025 1.86934 A13 2.02210 -0.00008 0.00004 -0.00016 -0.00012 2.02198 A14 1.90227 -0.00003 -0.00007 -0.00061 -0.00069 1.90158 A15 1.89291 0.00005 -0.00010 -0.00007 -0.00017 1.89274 A16 1.88166 0.00007 0.00005 0.00064 0.00069 1.88236 A17 1.89865 0.00000 0.00003 -0.00005 -0.00001 1.89863 A18 1.85975 0.00000 0.00006 0.00029 0.00035 1.86010 A19 2.22066 -0.00007 0.00004 -0.00024 -0.00021 2.22045 A20 1.99233 0.00004 0.00000 0.00027 0.00027 1.99260 A21 2.06989 0.00003 -0.00003 -0.00006 -0.00009 2.06979 A22 2.11426 -0.00001 0.00002 -0.00001 0.00001 2.11427 A23 2.14558 0.00000 -0.00002 -0.00004 -0.00007 2.14551 A24 2.02335 0.00001 0.00000 0.00006 0.00006 2.02340 D1 -3.12621 -0.00006 0.00016 -0.00197 -0.00181 -3.12802 D2 -0.00649 -0.00003 0.00004 -0.00043 -0.00039 -0.00688 D3 0.01599 -0.00001 0.00005 -0.00072 -0.00067 0.01532 D4 3.13572 0.00002 -0.00007 0.00082 0.00075 3.13647 D5 2.08920 0.00005 0.00019 0.00966 0.00984 2.09905 D6 -2.06179 0.00005 0.00020 0.00982 0.01002 -2.05177 D7 -0.01234 0.00008 0.00029 0.01025 0.01054 -0.00180 D8 -1.03129 0.00002 0.00031 0.00818 0.00848 -1.02281 D9 1.10090 0.00002 0.00032 0.00834 0.00866 1.10956 D10 -3.13283 0.00005 0.00041 0.00877 0.00917 -3.12365 D11 1.23951 -0.00001 0.00034 -0.00112 -0.00077 1.23874 D12 -2.91864 0.00000 0.00038 -0.00087 -0.00049 -2.91913 D13 -0.90052 0.00001 0.00036 -0.00089 -0.00053 -0.90106 D14 -0.90050 -0.00002 0.00024 -0.00165 -0.00141 -0.90191 D15 1.22453 -0.00001 0.00028 -0.00140 -0.00112 1.22341 D16 -3.04053 0.00000 0.00025 -0.00142 -0.00117 -3.04170 D17 -2.93682 0.00000 0.00023 -0.00138 -0.00115 -2.93797 D18 -0.81179 0.00001 0.00027 -0.00113 -0.00086 -0.81265 D19 1.20633 0.00002 0.00025 -0.00116 -0.00091 1.20542 D20 0.25325 -0.00001 -0.00091 0.00057 -0.00034 0.25291 D21 -2.91566 -0.00005 -0.00056 -0.00095 -0.00151 -2.91717 D22 -1.88272 0.00004 -0.00088 0.00098 0.00010 -1.88262 D23 1.23155 0.00000 -0.00053 -0.00054 -0.00106 1.23049 D24 2.39026 0.00000 -0.00099 0.00033 -0.00067 2.38959 D25 -0.77866 -0.00004 -0.00064 -0.00119 -0.00183 -0.78049 D26 3.11617 -0.00009 0.00047 -0.00216 -0.00169 3.11448 D27 -0.02456 0.00002 0.00027 0.00069 0.00095 -0.02360 D28 0.00298 -0.00005 0.00011 -0.00059 -0.00049 0.00249 D29 -3.13775 0.00007 -0.00010 0.00226 0.00216 -3.13559 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022541 0.001800 NO RMS Displacement 0.004867 0.001200 NO Predicted change in Energy=-1.740818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054004 0.069435 -0.036381 2 6 0 0.025282 -0.102281 1.268456 3 6 0 1.243729 -0.054490 2.160152 4 6 0 1.130923 1.051924 3.234284 5 6 0 0.126223 0.799012 4.340608 6 6 0 -0.459392 -0.341839 4.639169 7 1 0 -0.839724 0.039232 -0.630245 8 1 0 0.971858 0.245933 -0.567081 9 1 0 -0.913221 -0.271789 1.763751 10 1 0 1.394488 -1.014322 2.643758 11 1 0 2.122003 0.138762 1.554082 12 1 0 2.105501 1.197223 3.695623 13 1 0 0.879658 1.985584 2.740629 14 1 0 -0.091097 1.663402 4.944837 15 1 0 -1.141869 -0.416172 5.464303 16 1 0 -0.289439 -1.246322 4.088000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316402 0.000000 3 C 2.501112 1.510634 0.000000 4 C 3.580823 2.533596 1.546169 0.000000 5 C 4.437965 3.203223 2.594547 1.515698 0.000000 6 C 4.721599 3.413796 3.021377 2.538775 1.316671 7 H 1.073469 2.091251 3.483658 4.454613 5.120518 8 H 1.074826 2.094387 2.757167 3.889126 5.010630 9 H 2.071819 1.074634 2.203811 2.844856 2.977793 10 H 3.186624 2.144294 1.085302 2.165077 2.788543 11 H 2.609789 2.129770 1.084450 2.153877 3.490530 12 H 4.405497 3.450675 2.160349 1.088002 2.119462 13 H 3.473488 2.693776 2.152069 1.085610 2.129684 14 H 5.232048 4.080069 3.533750 2.189345 1.076797 15 H 5.650084 4.366451 4.091370 3.506262 2.085047 16 H 4.342775 3.059037 2.736360 2.833407 2.102374 6 7 8 9 10 6 C 0.000000 7 H 5.296848 0.000000 8 H 5.431298 1.824430 0.000000 9 H 2.911855 2.415233 3.042094 0.000000 10 H 2.805489 4.101314 3.475104 2.579009 0.000000 11 H 4.051215 3.681442 2.415296 3.070032 1.745358 12 H 3.136505 5.359891 4.512289 3.873346 2.550077 13 H 3.288527 4.255273 3.738427 3.043754 3.045302 14 H 2.061569 5.854905 5.789675 3.813157 3.830422 15 H 1.073381 6.119003 6.425249 3.710419 3.840099 16 H 1.072736 4.921107 5.048512 2.596335 2.230531 11 12 13 14 15 11 H 0.000000 12 H 2.388894 0.000000 13 H 2.522314 1.742474 0.000000 14 H 4.326611 2.569611 2.429959 0.000000 15 H 5.123538 4.034437 4.156128 2.387174 0.000000 16 H 3.762214 3.443924 3.691533 3.039738 1.819340 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 2.611759 -0.378998 -0.285523 2 6 0 1.324396 -0.484212 -0.031477 3 6 0 0.507253 0.571838 0.674959 4 6 0 -0.652650 1.090565 -0.206055 5 6 0 -1.795515 0.120985 -0.432140 6 6 0 -2.041583 -0.988930 0.232061 7 1 0 3.150855 -1.150389 -0.801920 8 1 0 3.182256 0.481621 0.013004 9 1 0 0.787352 -1.358670 -0.350451 10 1 0 0.107968 0.179694 1.604839 11 1 0 1.149089 1.407687 0.930764 12 1 0 -1.063681 1.991204 0.245221 13 1 0 -0.247477 1.384088 -1.169501 14 1 0 -2.475706 0.415693 -1.213152 15 1 0 -2.898589 -1.593725 0.004226 16 1 0 -1.414030 -1.344694 1.026020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3618860 1.9593329 1.7401135 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 219.2139506392 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) = -231.689614250 A.U. after 9 cycles Convg = 0.4180D-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 0.000012508 -0.000079384 0.000012627 2 6 0.000019053 0.000013757 -0.000063534 3 6 -0.000060951 0.000129423 0.000129498 4 6 -0.000070235 -0.000139413 -0.000134722 5 6 0.000006623 -0.000023967 -0.000015618 6 6 0.000065759 -0.000008263 0.000004611 7 1 -0.000003380 -0.000004733 0.000001381 8 1 -0.000007876 0.000027911 0.000003054 9 1 -0.000000637 0.000049764 0.000048671 10 1 0.000003897 -0.000055908 -0.000024597 11 1 0.000026088 0.000009128 0.000016598 12 1 0.000026929 0.000034858 0.000035697 13 1 0.000012918 0.000019208 0.000022253 14 1 0.000001451 0.000019025 -0.000008831 15 1 -0.000004909 0.000009431 0.000007520 16 1 -0.000027238 -0.000000835 -0.000034608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139413 RMS 0.000048638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151128 RMS 0.000030297 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.32D+00 RLast= 2.39D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00171 0.00245 0.00602 0.01711 0.02037 Eigenvalues --- 0.03186 0.03201 0.03420 0.03801 0.04517 Eigenvalues --- 0.04724 0.05375 0.05560 0.09422 0.10125 Eigenvalues --- 0.13158 0.13909 0.15997 0.16002 0.16004 Eigenvalues --- 0.16049 0.16139 0.16402 0.21960 0.22138 Eigenvalues --- 0.23573 0.25901 0.29787 0.31572 0.34500 Eigenvalues --- 0.35385 0.35445 0.35499 0.36175 0.36534 Eigenvalues --- 0.36637 0.36764 0.36804 0.36809 0.38777 Eigenvalues --- 0.62969 0.632951000.000001000.000001000.00000 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=-1.19804377D-06. Quartic linear search produced a step of 0.46989. Iteration 1 RMS(Cart)= 0.00516380 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00002 0.00005 -0.00005 0.00001 2.48764 R2 2.02856 0.00000 0.00000 0.00000 0.00000 2.02856 R3 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 R4 2.85469 -0.00002 -0.00008 -0.00004 -0.00012 2.85456 R5 2.03076 0.00002 -0.00002 0.00004 0.00002 2.03078 R6 2.92184 -0.00015 0.00041 -0.00038 0.00003 2.92187 R7 2.05092 0.00004 -0.00002 0.00007 0.00006 2.05098 R8 2.04931 0.00001 -0.00004 0.00004 0.00001 2.04932 R9 2.86425 -0.00006 -0.00013 -0.00008 -0.00021 2.86405 R10 2.05603 0.00004 -0.00010 0.00009 -0.00001 2.05601 R11 2.05151 0.00000 0.00000 0.00003 0.00003 2.05153 R12 2.48815 -0.00002 0.00003 -0.00001 0.00002 2.48817 R13 2.03485 0.00001 0.00000 0.00001 0.00001 2.03486 R14 2.02840 0.00001 -0.00001 0.00002 0.00001 2.02841 R15 2.02718 0.00001 0.00000 0.00000 0.00000 2.02718 A1 2.12530 -0.00001 -0.00001 -0.00005 -0.00006 2.12524 A2 2.12877 0.00001 0.00003 0.00003 0.00006 2.12883 A3 2.02911 0.00000 -0.00002 0.00002 0.00000 2.02911 A4 2.16925 0.00004 -0.00006 0.00018 0.00012 2.16938 A5 2.09033 0.00002 -0.00010 0.00010 0.00000 2.09033 A6 2.02343 -0.00006 0.00016 -0.00028 -0.00012 2.02332 A7 1.95397 -0.00001 0.00017 0.00009 0.00026 1.95422 A8 1.92526 -0.00002 0.00023 -0.00028 -0.00006 1.92521 A9 1.90602 0.00002 -0.00006 0.00014 0.00009 1.90610 A10 1.91074 0.00002 -0.00015 -0.00003 -0.00018 1.91056 A11 1.89634 0.00000 -0.00031 0.00019 -0.00013 1.89621 A12 1.86934 -0.00001 0.00012 -0.00011 0.00001 1.86935 A13 2.02198 -0.00007 -0.00006 -0.00007 -0.00013 2.02185 A14 1.90158 0.00004 -0.00032 0.00009 -0.00023 1.90135 A15 1.89274 0.00004 -0.00008 0.00018 0.00010 1.89284 A16 1.88236 0.00000 0.00033 -0.00018 0.00015 1.88250 A17 1.89863 0.00002 -0.00001 0.00014 0.00013 1.89876 A18 1.86010 -0.00003 0.00016 -0.00017 -0.00001 1.86009 A19 2.22045 -0.00003 -0.00010 -0.00001 -0.00010 2.22035 A20 1.99260 0.00000 0.00013 -0.00004 0.00009 1.99270 A21 2.06979 0.00003 -0.00004 0.00006 0.00001 2.06980 A22 2.11427 -0.00001 0.00000 -0.00003 -0.00002 2.11424 A23 2.14551 0.00000 -0.00003 -0.00001 -0.00004 2.14547 A24 2.02340 0.00001 0.00003 0.00004 0.00006 2.02347 D1 -3.12802 0.00000 -0.00085 0.00023 -0.00062 -3.12864 D2 -0.00688 0.00000 -0.00018 0.00020 0.00001 -0.00686 D3 0.01532 -0.00003 -0.00031 -0.00088 -0.00120 0.01413 D4 3.13647 -0.00002 0.00035 -0.00092 -0.00057 3.13590 D5 2.09905 0.00003 0.00463 0.00545 0.01008 2.10913 D6 -2.05177 0.00003 0.00471 0.00528 0.00999 -2.04178 D7 -0.00180 0.00002 0.00495 0.00507 0.01002 0.00822 D8 -1.02281 0.00003 0.00399 0.00548 0.00947 -1.01334 D9 1.10956 0.00003 0.00407 0.00531 0.00938 1.11894 D10 -3.12365 0.00002 0.00431 0.00510 0.00941 -3.11424 D11 1.23874 0.00000 -0.00036 0.00053 0.00017 1.23890 D12 -2.91913 -0.00002 -0.00023 0.00032 0.00009 -2.91904 D13 -0.90106 -0.00001 -0.00025 0.00026 0.00001 -0.90105 D14 -0.90191 0.00002 -0.00066 0.00085 0.00019 -0.90172 D15 1.22341 0.00000 -0.00053 0.00064 0.00011 1.22352 D16 -3.04170 0.00001 -0.00055 0.00058 0.00003 -3.04167 D17 -2.93797 0.00002 -0.00054 0.00089 0.00035 -2.93762 D18 -0.81265 0.00000 -0.00041 0.00067 0.00027 -0.81238 D19 1.20542 0.00001 -0.00043 0.00062 0.00019 1.20561 D20 0.25291 -0.00001 -0.00016 -0.00211 -0.00227 0.25064 D21 -2.91717 -0.00001 -0.00071 -0.00164 -0.00235 -2.91951 D22 -1.88262 -0.00001 0.00005 -0.00204 -0.00199 -1.88461 D23 1.23049 -0.00001 -0.00050 -0.00157 -0.00207 1.22842 D24 2.38959 0.00001 -0.00031 -0.00181 -0.00213 2.38746 D25 -0.78049 0.00001 -0.00086 -0.00134 -0.00220 -0.78269 D26 3.11448 0.00000 -0.00079 0.00089 0.00010 3.11458 D27 -0.02360 -0.00004 0.00045 -0.00092 -0.00047 -0.02407 D28 0.00249 0.00000 -0.00023 0.00040 0.00018 0.00267 D29 -3.13559 -0.00004 0.00101 -0.00141 -0.00040 -3.13599 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.023281 0.001800 NO RMS Displacement 0.005163 0.001200 NO Predicted change in Energy=-8.589581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054207 0.064585 -0.037385 2 6 0 0.024779 -0.098344 1.268566 3 6 0 1.243470 -0.051379 2.159862 4 6 0 1.130906 1.053243 3.235886 5 6 0 0.127045 0.797964 4.342278 6 6 0 -0.459575 -0.343222 4.637618 7 1 0 -0.839751 0.034796 -0.630924 8 1 0 0.972762 0.233613 -0.569296 9 1 0 -0.914496 -0.260006 1.765041 10 1 0 1.394733 -1.011906 2.641996 11 1 0 2.121505 0.143135 1.553844 12 1 0 2.105794 1.197943 3.696741 13 1 0 0.879105 1.987705 2.743994 14 1 0 -0.088675 1.660587 4.949609 15 1 0 -1.141429 -0.419474 5.463099 16 1 0 -0.291453 -1.245947 4.083016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 C 2.501138 1.510570 0.000000 4 C 3.584834 2.533776 1.546185 0.000000 5 C 4.441239 3.203363 2.594365 1.515588 0.000000 6 C 4.720798 3.412488 3.020730 2.538620 1.316683 7 H 1.073470 2.091220 3.483637 4.457908 5.123462 8 H 1.074822 2.094422 2.757319 3.895667 5.015704 9 H 2.071831 1.074643 2.203685 2.841070 2.974266 10 H 3.183540 2.144220 1.085332 2.164983 2.788121 11 H 2.609962 2.129779 1.084453 2.153799 3.490277 12 H 4.408764 3.450654 2.160186 1.087994 2.119469 13 H 3.480649 2.694135 2.152170 1.085625 2.129692 14 H 5.238105 4.081272 3.533854 2.189312 1.076803 15 H 5.649707 4.365463 4.090796 3.506120 2.085047 16 H 4.337589 3.055834 2.735233 2.833197 2.102363 6 7 8 9 10 6 C 0.000000 7 H 5.295750 0.000000 8 H 5.431048 1.824426 0.000000 9 H 2.909567 2.415190 3.042126 0.000000 10 H 2.805014 4.098843 3.470126 2.582042 0.000000 11 H 4.050701 3.681574 2.415683 3.069923 1.745392 12 H 3.137125 5.362633 4.518049 3.870301 2.549809 13 H 3.288023 4.261267 3.750133 3.037690 3.045315 14 H 2.061590 5.860858 5.798380 3.809479 3.829856 15 H 1.073386 6.118373 6.425427 3.708445 3.839494 16 H 1.072736 4.915503 5.042950 2.594855 2.230367 11 12 13 14 15 11 H 0.000000 12 H 2.388488 0.000000 13 H 2.522390 1.742473 0.000000 14 H 4.326520 2.568932 2.430708 0.000000 15 H 5.123040 4.034912 4.155791 2.387178 0.000000 16 H 3.761466 3.445083 3.690487 3.039744 1.819381 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 2.613350 -0.379823 -0.282361 2 6 0 1.324318 -0.481708 -0.035507 3 6 0 0.507223 0.573406 0.672245 4 6 0 -0.655043 1.090847 -0.206437 5 6 0 -1.797205 0.120009 -0.429922 6 6 0 -2.039168 -0.991274 0.233522 7 1 0 3.152390 -1.150714 -0.799566 8 1 0 3.185223 0.477591 0.022672 9 1 0 0.785898 -1.352790 -0.361358 10 1 0 0.110056 0.180818 1.602879 11 1 0 1.148453 1.410090 0.926849 12 1 0 -1.065944 1.991047 0.245815 13 1 0 -0.252237 1.384861 -1.170741 14 1 0 -2.480707 0.414875 -1.207985 15 1 0 -2.896030 -1.597080 0.007812 16 1 0 -1.407946 -1.347434 1.024388 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3650490 1.9592019 1.7390237 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 219.2120200932 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) = -231.689615357 A.U. after 9 cycles Convg = 0.4380D-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 -0.000006119 -0.000013081 0.000023539 2 6 -0.000002405 0.000003931 -0.000106063 3 6 -0.000021734 0.000176050 0.000189430 4 6 -0.000036531 -0.000169058 -0.000218541 5 6 0.000004402 -0.000041619 0.000038821 6 6 0.000026037 0.000008292 -0.000011513 7 1 -0.000001540 -0.000011132 -0.000001467 8 1 -0.000003019 0.000006767 0.000002222 9 1 0.000004849 0.000015859 0.000040113 10 1 -0.000001512 -0.000050578 -0.000024837 11 1 0.000021813 -0.000026030 0.000001917 12 1 0.000015202 0.000050123 0.000052937 13 1 0.000010266 0.000029897 0.000029261 14 1 0.000002321 0.000020235 -0.000014765 15 1 0.000003677 0.000004042 0.000008690 16 1 -0.000015708 -0.000003699 -0.000009745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218541 RMS 0.000060570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160309 RMS 0.000027668 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.29D+00 RLast= 2.45D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00166 0.00198 0.00620 0.01711 0.02043 Eigenvalues --- 0.03183 0.03208 0.03362 0.03808 0.04526 Eigenvalues --- 0.04688 0.05376 0.05560 0.09474 0.10307 Eigenvalues --- 0.13094 0.13984 0.15980 0.16001 0.16003 Eigenvalues --- 0.16030 0.16130 0.16301 0.21939 0.22011 Eigenvalues --- 0.23642 0.26366 0.29759 0.31679 0.34539 Eigenvalues --- 0.35402 0.35444 0.35519 0.35875 0.36531 Eigenvalues --- 0.36638 0.36767 0.36801 0.36809 0.37776 Eigenvalues --- 0.62988 0.632441000.000001000.000001000.00000 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=-3.57687561D-07. Quartic linear search produced a step of 0.40675. Iteration 1 RMS(Cart)= 0.00278477 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00003 0.00000 -0.00004 -0.00003 2.48761 R2 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R3 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R4 2.85456 0.00003 -0.00005 0.00013 0.00008 2.85464 R5 2.03078 0.00001 0.00001 0.00003 0.00004 2.03082 R6 2.92187 -0.00016 0.00001 -0.00048 -0.00047 2.92140 R7 2.05098 0.00003 0.00002 0.00007 0.00009 2.05107 R8 2.04932 0.00001 0.00000 0.00003 0.00003 2.04935 R9 2.86405 0.00000 -0.00008 0.00005 -0.00004 2.86401 R10 2.05601 0.00004 -0.00001 0.00009 0.00009 2.05610 R11 2.05153 0.00001 0.00001 0.00004 0.00005 2.05158 R12 2.48817 -0.00002 0.00001 -0.00001 -0.00001 2.48816 R13 2.03486 0.00001 0.00000 0.00001 0.00002 2.03488 R14 2.02841 0.00000 0.00000 0.00000 0.00001 2.02841 R15 2.02718 0.00001 0.00000 0.00000 0.00000 2.02717 A1 2.12524 0.00000 -0.00002 0.00000 -0.00002 2.12522 A2 2.12883 0.00000 0.00003 -0.00001 0.00001 2.12885 A3 2.02911 0.00000 0.00000 0.00001 0.00001 2.02911 A4 2.16938 0.00005 0.00005 0.00020 0.00025 2.16963 A5 2.09033 0.00001 0.00000 0.00009 0.00009 2.09042 A6 2.02332 -0.00006 -0.00005 -0.00028 -0.00033 2.02299 A7 1.95422 -0.00001 0.00010 -0.00003 0.00008 1.95430 A8 1.92521 -0.00002 -0.00002 -0.00025 -0.00027 1.92493 A9 1.90610 0.00001 0.00003 0.00003 0.00007 1.90617 A10 1.91056 0.00003 -0.00007 0.00018 0.00011 1.91067 A11 1.89621 0.00001 -0.00005 0.00027 0.00022 1.89643 A12 1.86935 -0.00002 0.00000 -0.00021 -0.00021 1.86915 A13 2.02185 -0.00001 -0.00005 0.00006 0.00001 2.02186 A14 1.90135 0.00005 -0.00010 0.00036 0.00027 1.90161 A15 1.89284 0.00003 0.00004 0.00028 0.00032 1.89316 A16 1.88250 -0.00004 0.00006 -0.00039 -0.00033 1.88217 A17 1.89876 0.00000 0.00005 -0.00007 -0.00002 1.89874 A18 1.86009 -0.00002 0.00000 -0.00026 -0.00027 1.85982 A19 2.22035 0.00001 -0.00004 0.00012 0.00008 2.22043 A20 1.99270 -0.00003 0.00004 -0.00017 -0.00013 1.99256 A21 2.06980 0.00002 0.00000 0.00005 0.00006 2.06986 A22 2.11424 -0.00001 -0.00001 -0.00007 -0.00008 2.11416 A23 2.14547 0.00001 -0.00002 0.00009 0.00007 2.14554 A24 2.02347 0.00000 0.00003 -0.00002 0.00001 2.02347 D1 -3.12864 -0.00001 -0.00025 -0.00045 -0.00070 -3.12934 D2 -0.00686 -0.00001 0.00001 -0.00029 -0.00029 -0.00715 D3 0.01413 -0.00001 -0.00049 0.00002 -0.00046 0.01366 D4 3.13590 -0.00001 -0.00023 0.00018 -0.00005 3.13585 D5 2.10913 0.00001 0.00410 0.00109 0.00519 2.11431 D6 -2.04178 0.00002 0.00406 0.00113 0.00519 -2.03660 D7 0.00822 -0.00001 0.00408 0.00074 0.00482 0.01304 D8 -1.01334 0.00001 0.00385 0.00093 0.00478 -1.00855 D9 1.11894 0.00002 0.00381 0.00097 0.00478 1.12372 D10 -3.11424 -0.00001 0.00383 0.00059 0.00441 -3.10983 D11 1.23890 0.00001 0.00007 0.00109 0.00115 1.24006 D12 -2.91904 -0.00002 0.00003 0.00089 0.00093 -2.91812 D13 -0.90105 0.00000 0.00000 0.00093 0.00093 -0.90012 D14 -0.90172 0.00002 0.00008 0.00129 0.00137 -0.90035 D15 1.22352 0.00000 0.00004 0.00110 0.00114 1.22467 D16 -3.04167 0.00001 0.00001 0.00113 0.00114 -3.04053 D17 -2.93762 0.00002 0.00014 0.00129 0.00144 -2.93619 D18 -0.81238 0.00000 0.00011 0.00110 0.00121 -0.81117 D19 1.20561 0.00001 0.00008 0.00113 0.00121 1.20682 D20 0.25064 0.00000 -0.00092 -0.00065 -0.00157 0.24907 D21 -2.91951 0.00000 -0.00095 -0.00043 -0.00138 -2.92090 D22 -1.88461 -0.00003 -0.00081 -0.00085 -0.00166 -1.88627 D23 1.22842 -0.00002 -0.00084 -0.00064 -0.00148 1.22695 D24 2.38746 0.00002 -0.00087 -0.00030 -0.00116 2.38630 D25 -0.78269 0.00002 -0.00090 -0.00008 -0.00098 -0.78367 D26 3.11458 -0.00001 0.00004 -0.00019 -0.00015 3.11443 D27 -0.02407 -0.00001 -0.00019 0.00013 -0.00006 -0.02413 D28 0.00267 -0.00001 0.00007 -0.00042 -0.00034 0.00232 D29 -3.13599 -0.00002 -0.00016 -0.00009 -0.00025 -3.13624 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012697 0.001800 NO RMS Displacement 0.002784 0.001200 NO Predicted change in Energy=-2.791938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054613 0.062339 -0.038321 2 6 0 0.024517 -0.095936 1.268170 3 6 0 1.243063 -0.049773 2.159778 4 6 0 1.130543 1.053872 3.236451 5 6 0 0.127597 0.797226 4.343328 6 6 0 -0.459396 -0.344107 4.637340 7 1 0 -0.839309 0.032666 -0.631926 8 1 0 0.973702 0.227023 -0.570661 9 1 0 -0.915256 -0.253287 1.765134 10 1 0 1.393871 -1.010819 2.641128 11 1 0 2.121354 0.144696 1.554089 12 1 0 2.105526 1.198922 3.697102 13 1 0 0.878050 1.988739 2.745629 14 1 0 -0.087149 1.659052 4.952149 15 1 0 -1.140391 -0.421287 5.463450 16 1 0 -0.292408 -1.246034 4.081102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316387 0.000000 3 C 2.501324 1.510612 0.000000 4 C 3.586766 2.533670 1.545936 0.000000 5 C 4.443448 3.203897 2.594140 1.515568 0.000000 6 C 4.721357 3.412781 3.020483 2.538650 1.316680 7 H 1.073473 2.091195 3.483774 4.459542 5.125681 8 H 1.074817 2.094410 2.757620 3.899023 5.018796 9 H 2.071887 1.074666 2.203520 2.838791 2.972911 10 H 3.181938 2.144098 1.085380 2.164879 2.787465 11 H 2.610358 2.129877 1.084468 2.153752 3.490088 12 H 4.410380 3.450647 2.160196 1.088040 2.119239 13 H 3.484170 2.693933 2.152205 1.085650 2.129677 14 H 5.241601 4.082176 3.533679 2.189210 1.076812 15 H 5.650788 4.366147 4.090614 3.506103 2.085004 16 H 4.336117 3.055447 2.734995 2.833336 2.102398 6 7 8 9 10 6 C 0.000000 7 H 5.296363 0.000000 8 H 5.431688 1.824428 0.000000 9 H 2.909575 2.415250 3.042170 0.000000 10 H 2.804277 4.097419 3.467620 2.583270 0.000000 11 H 4.050387 3.681948 2.416288 3.069842 1.745308 12 H 3.137485 5.364018 4.520997 3.868660 2.550390 13 H 3.287781 4.264202 3.756404 3.033809 3.045380 14 H 2.061630 5.864535 5.803236 3.807869 3.829158 15 H 1.073391 6.119667 6.426522 3.708969 3.838689 16 H 1.072734 4.913941 5.041015 2.595611 2.229885 11 12 13 14 15 11 H 0.000000 12 H 2.388335 0.000000 13 H 2.523105 1.742357 0.000000 14 H 4.326381 2.568013 2.430851 0.000000 15 H 5.122735 4.034977 4.155584 2.387165 0.000000 16 H 3.761140 3.446063 3.690152 3.039800 1.819387 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 2.614548 -0.380019 -0.280627 2 6 0 1.324622 -0.480339 -0.037932 3 6 0 0.507061 0.573703 0.670967 4 6 0 -0.655952 1.090772 -0.206505 5 6 0 -1.798218 0.119786 -0.428674 6 6 0 -2.038564 -0.992258 0.234076 7 1 0 3.153799 -1.150454 -0.798298 8 1 0 3.187027 0.475468 0.028629 9 1 0 0.785542 -1.349465 -0.367963 10 1 0 0.110839 0.179929 1.601559 11 1 0 1.147797 1.410618 0.926117 12 1 0 -1.066859 1.990938 0.245919 13 1 0 -0.254414 1.384967 -1.171312 14 1 0 -2.483204 0.415234 -1.205223 15 1 0 -2.895798 -1.597947 0.009447 16 1 0 -1.405708 -1.349153 1.023302 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3695041 1.9585334 1.7381514 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 219.2067173080 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) = -231.689615698 A.U. after 9 cycles Convg = 0.2286D-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 -0.000000871 -0.000019958 0.000013088 2 6 -0.000012602 -0.000004115 -0.000056461 3 6 0.000007607 0.000095284 0.000100328 4 6 0.000003667 -0.000081894 -0.000111017 5 6 -0.000023921 -0.000019526 0.000020399 6 6 0.000023497 0.000005811 0.000007313 7 1 -0.000000690 0.000004875 0.000002064 8 1 0.000000001 0.000009473 0.000000683 9 1 0.000001954 0.000002078 0.000019797 10 1 -0.000004711 -0.000018964 -0.000014075 11 1 0.000007960 -0.000019210 -0.000004408 12 1 0.000006942 0.000024536 0.000019370 13 1 0.000001458 0.000013429 0.000015259 14 1 0.000004421 0.000006597 -0.000004214 15 1 -0.000004096 0.000001860 -0.000000631 16 1 -0.000010616 -0.000000275 -0.000007496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111017 RMS 0.000031442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077905 RMS 0.000013543 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 1.22D+00 RLast= 1.30D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00153 0.00223 0.00614 0.01715 0.02052 Eigenvalues --- 0.03182 0.03227 0.03327 0.03791 0.04533 Eigenvalues --- 0.04742 0.05377 0.05497 0.08996 0.09669 Eigenvalues --- 0.13057 0.13817 0.15733 0.16001 0.16003 Eigenvalues --- 0.16011 0.16101 0.16154 0.21696 0.21971 Eigenvalues --- 0.23486 0.25005 0.28083 0.31634 0.34617 Eigenvalues --- 0.35351 0.35439 0.35487 0.35837 0.36531 Eigenvalues --- 0.36641 0.36734 0.36801 0.36810 0.37871 Eigenvalues --- 0.62869 0.632231000.000001000.000001000.00000 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=-7.51194089D-08. Quartic linear search produced a step of 0.27733. Iteration 1 RMS(Cart)= 0.00062518 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48761 -0.00002 -0.00001 -0.00002 -0.00003 2.48758 R2 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R3 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R4 2.85464 0.00002 0.00002 0.00007 0.00009 2.85473 R5 2.03082 0.00001 0.00001 0.00001 0.00002 2.03085 R6 2.92140 -0.00008 -0.00013 -0.00022 -0.00035 2.92105 R7 2.05107 0.00001 0.00003 0.00002 0.00004 2.05111 R8 2.04935 0.00001 0.00001 0.00001 0.00001 2.04936 R9 2.86401 0.00002 -0.00001 0.00006 0.00005 2.86406 R10 2.05610 0.00002 0.00002 0.00004 0.00006 2.05616 R11 2.05158 0.00000 0.00001 0.00001 0.00003 2.05161 R12 2.48816 -0.00001 0.00000 -0.00002 -0.00002 2.48815 R13 2.03488 0.00000 0.00000 0.00000 0.00001 2.03489 R14 2.02841 0.00000 0.00000 0.00000 0.00001 2.02842 R15 2.02717 0.00000 0.00000 0.00000 0.00000 2.02718 A1 2.12522 0.00000 -0.00001 -0.00001 -0.00001 2.12521 A2 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A3 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 A4 2.16963 0.00002 0.00007 0.00004 0.00010 2.16973 A5 2.09042 0.00001 0.00002 0.00006 0.00008 2.09051 A6 2.02299 -0.00003 -0.00009 -0.00010 -0.00019 2.02280 A7 1.95430 -0.00001 0.00002 -0.00002 0.00000 1.95430 A8 1.92493 -0.00001 -0.00008 -0.00012 -0.00020 1.92473 A9 1.90617 0.00000 0.00002 0.00000 0.00002 1.90619 A10 1.91067 0.00002 0.00003 0.00009 0.00012 1.91079 A11 1.89643 0.00001 0.00006 0.00013 0.00019 1.89662 A12 1.86915 -0.00001 -0.00006 -0.00008 -0.00014 1.86901 A13 2.02186 0.00000 0.00000 0.00004 0.00004 2.02190 A14 1.90161 0.00002 0.00007 0.00013 0.00020 1.90181 A15 1.89316 0.00002 0.00009 0.00011 0.00020 1.89336 A16 1.88217 -0.00001 -0.00009 -0.00009 -0.00018 1.88199 A17 1.89874 -0.00001 -0.00001 -0.00010 -0.00011 1.89863 A18 1.85982 -0.00001 -0.00007 -0.00010 -0.00018 1.85964 A19 2.22043 0.00001 0.00002 0.00006 0.00008 2.22051 A20 1.99256 -0.00001 -0.00004 -0.00008 -0.00012 1.99244 A21 2.06986 0.00000 0.00002 0.00002 0.00004 2.06990 A22 2.11416 0.00000 -0.00002 -0.00001 -0.00003 2.11413 A23 2.14554 0.00000 0.00002 0.00002 0.00004 2.14558 A24 2.02347 0.00000 0.00000 -0.00001 -0.00001 2.02347 D1 -3.12934 0.00001 -0.00020 0.00031 0.00012 -3.12922 D2 -0.00715 0.00000 -0.00008 0.00013 0.00005 -0.00710 D3 0.01366 -0.00001 -0.00013 -0.00010 -0.00022 0.01344 D4 3.13585 -0.00001 -0.00001 -0.00028 -0.00029 3.13556 D5 2.11431 0.00000 0.00144 -0.00089 0.00055 2.11486 D6 -2.03660 0.00001 0.00144 -0.00087 0.00057 -2.03603 D7 0.01304 -0.00001 0.00134 -0.00104 0.00029 0.01333 D8 -1.00855 0.00000 0.00133 -0.00071 0.00061 -1.00794 D9 1.12372 0.00001 0.00133 -0.00070 0.00063 1.12435 D10 -3.10983 -0.00001 0.00122 -0.00086 0.00036 -3.10947 D11 1.24006 0.00000 0.00032 0.00016 0.00048 1.24054 D12 -2.91812 -0.00001 0.00026 0.00017 0.00043 -2.91769 D13 -0.90012 0.00000 0.00026 0.00018 0.00043 -0.89969 D14 -0.90035 0.00001 0.00038 0.00026 0.00064 -0.89970 D15 1.22467 0.00000 0.00032 0.00027 0.00059 1.22526 D16 -3.04053 0.00001 0.00032 0.00028 0.00060 -3.03993 D17 -2.93619 0.00000 0.00040 0.00023 0.00063 -2.93556 D18 -0.81117 0.00000 0.00034 0.00024 0.00058 -0.81060 D19 1.20682 0.00000 0.00034 0.00025 0.00058 1.20740 D20 0.24907 0.00000 -0.00044 -0.00075 -0.00118 0.24789 D21 -2.92090 0.00000 -0.00038 -0.00085 -0.00123 -2.92213 D22 -1.88627 -0.00001 -0.00046 -0.00087 -0.00133 -1.88761 D23 1.22695 -0.00001 -0.00041 -0.00097 -0.00138 1.22556 D24 2.38630 0.00001 -0.00032 -0.00065 -0.00097 2.38533 D25 -0.78367 0.00001 -0.00027 -0.00075 -0.00102 -0.78469 D26 3.11443 0.00000 -0.00004 0.00005 0.00000 3.11443 D27 -0.02413 -0.00001 -0.00002 -0.00026 -0.00028 -0.02441 D28 0.00232 0.00000 -0.00010 0.00015 0.00006 0.00238 D29 -3.13624 -0.00001 -0.00007 -0.00015 -0.00022 -3.13646 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002101 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-5.441195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054723 0.061874 -0.038423 2 6 0 0.024603 -0.095788 1.268125 3 6 0 1.243112 -0.049499 2.159858 4 6 0 1.130414 1.054013 3.236384 5 6 0 0.127866 0.797036 4.343582 6 6 0 -0.459555 -0.344181 4.637150 7 1 0 -0.839228 0.032222 -0.631984 8 1 0 0.973819 0.226319 -0.570826 9 1 0 -0.915175 -0.252650 1.765260 10 1 0 1.393815 -1.010629 2.641123 11 1 0 2.121481 0.144797 1.554214 12 1 0 2.105388 1.199625 3.696954 13 1 0 0.877434 1.988872 2.745768 14 1 0 -0.086075 1.658591 4.953079 15 1 0 -1.140175 -0.421513 5.463559 16 1 0 -0.293519 -1.245798 4.080120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316371 0.000000 3 C 2.501422 1.510660 0.000000 4 C 3.586894 2.533556 1.545751 0.000000 5 C 4.443847 3.204096 2.594040 1.515595 0.000000 6 C 4.721265 3.412687 3.020412 2.538719 1.316670 7 H 1.073473 2.091174 3.483849 4.459577 5.126058 8 H 1.074818 2.094399 2.757758 3.899289 5.019239 9 H 2.071931 1.074677 2.203448 2.838311 2.972797 10 H 3.181728 2.144015 1.085402 2.164823 2.787228 11 H 2.610528 2.129936 1.084476 2.153737 3.490056 12 H 4.410526 3.450648 2.160207 1.088072 2.119150 13 H 3.484521 2.693799 2.152200 1.085663 2.129632 14 H 5.242558 4.082766 3.533609 2.189156 1.076817 15 H 5.650951 4.366287 4.090586 3.506146 2.084979 16 H 4.335167 3.054675 2.734917 2.833479 2.102414 6 7 8 9 10 6 C 0.000000 7 H 5.296188 0.000000 8 H 5.431671 1.824432 0.000000 9 H 2.909248 2.415305 3.042204 0.000000 10 H 2.804150 4.097225 3.467428 2.583235 0.000000 11 H 4.050351 3.682110 2.416520 3.069819 1.745245 12 H 3.137872 5.364075 4.521252 3.868378 2.550752 13 H 3.287552 4.264343 3.757084 3.033029 3.045423 14 H 2.061648 5.865599 5.804164 3.808207 3.828831 15 H 1.073394 6.119812 6.426699 3.708983 3.838529 16 H 1.072736 4.912745 5.040295 2.594490 2.230048 11 12 13 14 15 11 H 0.000000 12 H 2.388358 0.000000 13 H 2.523503 1.742279 0.000000 14 H 4.326334 2.567297 2.430979 0.000000 15 H 5.122703 4.035178 4.155368 2.387163 0.000000 16 H 3.761141 3.446979 3.689812 3.039829 1.819388 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 2.614683 -0.380034 -0.280416 2 6 0 1.324669 -0.480133 -0.038183 3 6 0 0.506964 0.573810 0.670800 4 6 0 -0.655975 1.090730 -0.206534 5 6 0 -1.798480 0.119880 -0.428256 6 6 0 -2.038332 -0.992569 0.233974 7 1 0 3.153894 -1.150383 -0.798255 8 1 0 3.187223 0.475309 0.029131 9 1 0 0.785404 -1.348971 -0.368703 10 1 0 0.110895 0.179750 1.601361 11 1 0 1.147651 1.410689 0.926226 12 1 0 -1.066860 1.991111 0.245560 13 1 0 -0.254737 1.384671 -1.171558 14 1 0 -2.484125 0.415941 -1.203997 15 1 0 -2.895814 -1.598032 0.009665 16 1 0 -1.404709 -1.350185 1.022261 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700850 1.9585400 1.7380304 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 219.2077271309 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) = -231.689615756 A.U. after 7 cycles Convg = 0.6265D-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 -0.000001198 0.000007905 0.000004665 2 6 -0.000006971 0.000003141 -0.000011919 3 6 0.000007642 0.000014810 0.000019377 4 6 0.000007273 -0.000013015 -0.000018904 5 6 -0.000002878 -0.000005678 0.000012043 6 6 -0.000001617 0.000002590 -0.000001010 7 1 0.000000469 -0.000003116 -0.000000223 8 1 0.000000721 -0.000003290 -0.000000115 9 1 -0.000000318 -0.000003514 0.000000226 10 1 -0.000002133 -0.000000874 0.000000344 11 1 0.000000664 -0.000004119 -0.000003877 12 1 -0.000001959 0.000002959 0.000001193 13 1 -0.000001108 0.000002266 -0.000000393 14 1 0.000000852 0.000000632 -0.000001594 15 1 -0.000001162 -0.000000633 -0.000001023 16 1 0.000001724 -0.000000063 0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019377 RMS 0.000006155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013796 RMS 0.000002872 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 Trust test= 1.07D+00 RLast= 3.71D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00156 0.00196 0.00617 0.01728 0.02064 Eigenvalues --- 0.03184 0.03252 0.03423 0.03805 0.04541 Eigenvalues --- 0.04842 0.05374 0.05503 0.08463 0.09707 Eigenvalues --- 0.13162 0.13801 0.15717 0.16002 0.16003 Eigenvalues --- 0.16011 0.16136 0.16157 0.21674 0.21971 Eigenvalues --- 0.23492 0.24196 0.27447 0.31614 0.34539 Eigenvalues --- 0.35343 0.35463 0.35492 0.35897 0.36534 Eigenvalues --- 0.36642 0.36737 0.36802 0.36810 0.37911 Eigenvalues --- 0.62785 0.632191000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of 0.07268. Iteration 1 RMS(Cart)= 0.00014449 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48758 0.00000 0.00000 -0.00001 -0.00001 2.48757 R2 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R3 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R4 2.85473 0.00001 0.00001 0.00003 0.00004 2.85477 R5 2.03085 0.00000 0.00000 0.00000 0.00001 2.03085 R6 2.92105 -0.00001 -0.00003 -0.00005 -0.00007 2.92097 R7 2.05111 0.00000 0.00000 0.00000 0.00000 2.05112 R8 2.04936 0.00000 0.00000 0.00001 0.00001 2.04937 R9 2.86406 0.00001 0.00000 0.00003 0.00003 2.86409 R10 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R11 2.05161 0.00000 0.00000 0.00001 0.00001 2.05161 R12 2.48815 0.00000 0.00000 0.00000 0.00000 2.48814 R13 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 A1 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A2 2.12885 0.00000 0.00000 -0.00001 -0.00001 2.12885 A3 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A4 2.16973 0.00000 0.00001 -0.00001 0.00000 2.16973 A5 2.09051 0.00000 0.00001 0.00000 0.00001 2.09052 A6 2.02280 0.00000 -0.00001 0.00001 -0.00001 2.02279 A7 1.95430 0.00000 0.00000 -0.00001 -0.00001 1.95429 A8 1.92473 0.00000 -0.00001 -0.00001 -0.00003 1.92471 A9 1.90619 0.00000 0.00000 -0.00002 -0.00002 1.90617 A10 1.91079 0.00000 0.00001 0.00000 0.00001 1.91080 A11 1.89662 0.00000 0.00001 0.00005 0.00006 1.89668 A12 1.86901 0.00000 -0.00001 0.00000 -0.00001 1.86900 A13 2.02190 0.00000 0.00000 0.00000 0.00000 2.02190 A14 1.90181 0.00000 0.00001 0.00003 0.00005 1.90186 A15 1.89336 0.00000 0.00001 -0.00001 0.00001 1.89337 A16 1.88199 0.00000 -0.00001 -0.00001 -0.00002 1.88196 A17 1.89863 0.00000 -0.00001 -0.00001 -0.00002 1.89862 A18 1.85964 0.00000 -0.00001 -0.00001 -0.00002 1.85963 A19 2.22051 0.00000 0.00001 0.00001 0.00001 2.22053 A20 1.99244 0.00000 -0.00001 -0.00001 -0.00002 1.99242 A21 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 A22 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A23 2.14558 0.00000 0.00000 -0.00001 0.00000 2.14558 A24 2.02347 0.00000 0.00000 0.00000 0.00000 2.02346 D1 -3.12922 0.00000 0.00001 -0.00011 -0.00010 -3.12933 D2 -0.00710 0.00000 0.00000 -0.00004 -0.00003 -0.00714 D3 0.01344 0.00000 -0.00002 0.00008 0.00006 0.01350 D4 3.13556 0.00000 -0.00002 0.00015 0.00013 3.13569 D5 2.11486 0.00000 0.00004 -0.00027 -0.00023 2.11463 D6 -2.03603 0.00000 0.00004 -0.00030 -0.00025 -2.03628 D7 0.01333 0.00000 0.00002 -0.00031 -0.00029 0.01304 D8 -1.00794 0.00000 0.00004 -0.00035 -0.00030 -1.00824 D9 1.12435 0.00000 0.00005 -0.00037 -0.00033 1.12403 D10 -3.10947 0.00000 0.00003 -0.00039 -0.00036 -3.10983 D11 1.24054 0.00000 0.00003 0.00016 0.00019 1.24073 D12 -2.91769 0.00000 0.00003 0.00017 0.00020 -2.91749 D13 -0.89969 0.00000 0.00003 0.00017 0.00021 -0.89949 D14 -0.89970 0.00000 0.00005 0.00018 0.00023 -0.89947 D15 1.22526 0.00000 0.00004 0.00020 0.00024 1.22550 D16 -3.03993 0.00000 0.00004 0.00020 0.00025 -3.03968 D17 -2.93556 0.00000 0.00005 0.00016 0.00020 -2.93536 D18 -0.81060 0.00000 0.00004 0.00017 0.00021 -0.81039 D19 1.20740 0.00000 0.00004 0.00018 0.00022 1.20762 D20 0.24789 0.00000 -0.00009 -0.00004 -0.00012 0.24776 D21 -2.92213 0.00000 -0.00009 0.00005 -0.00004 -2.92217 D22 -1.88761 0.00000 -0.00010 -0.00007 -0.00017 -1.88777 D23 1.22556 0.00000 -0.00010 0.00002 -0.00009 1.22548 D24 2.38533 0.00000 -0.00007 -0.00006 -0.00013 2.38520 D25 -0.78469 0.00000 -0.00007 0.00003 -0.00004 -0.78473 D26 3.11443 0.00000 0.00000 0.00008 0.00008 3.11452 D27 -0.02441 0.00000 -0.00002 0.00010 0.00008 -0.02432 D28 0.00238 0.00000 0.00000 -0.00001 0.00000 0.00238 D29 -3.13646 0.00000 -0.00002 0.00002 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.658073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5107 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0747 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5458 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0854 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5156 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0881 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3167 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.7657 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9742 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.26 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3164 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7772 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.8978 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9731 -DE/DX = 0.0 ! ! A8 A(2,3,10) 110.2792 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2166 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4804 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.6683 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.0864 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.8463 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.9659 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.4815 -DE/DX = 0.0 ! ! A16 A(5,4,12) 107.8299 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.7837 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.5498 -DE/DX = 0.0 ! ! A19 A(4,5,6) 127.226 -DE/DX = 0.0 ! ! A20 A(4,5,14) 114.1584 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.5964 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1308 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.9328 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9362 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.2913 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.407 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.77 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 179.6543 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 121.1727 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -116.6559 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 0.7638 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -57.7508 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 64.4207 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -178.1596 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 71.0775 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -167.1713 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -51.5486 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -51.5491 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 70.2021 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -174.1752 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -168.1951 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -46.4438 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 69.1789 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 14.2028 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -167.4258 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -108.1519 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 70.2195 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 136.6692 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -44.9594 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 178.4439 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.3984 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1363 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.7059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054723 0.061874 -0.038423 2 6 0 0.024603 -0.095788 1.268125 3 6 0 1.243112 -0.049499 2.159858 4 6 0 1.130414 1.054013 3.236384 5 6 0 0.127866 0.797036 4.343582 6 6 0 -0.459555 -0.344181 4.637150 7 1 0 -0.839228 0.032222 -0.631984 8 1 0 0.973819 0.226319 -0.570826 9 1 0 -0.915175 -0.252650 1.765260 10 1 0 1.393815 -1.010629 2.641123 11 1 0 2.121481 0.144797 1.554214 12 1 0 2.105388 1.199625 3.696954 13 1 0 0.877434 1.988872 2.745768 14 1 0 -0.086075 1.658591 4.953079 15 1 0 -1.140175 -0.421513 5.463559 16 1 0 -0.293519 -1.245798 4.080120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316371 0.000000 3 C 2.501422 1.510660 0.000000 4 C 3.586894 2.533556 1.545751 0.000000 5 C 4.443847 3.204096 2.594040 1.515595 0.000000 6 C 4.721265 3.412687 3.020412 2.538719 1.316670 7 H 1.073473 2.091174 3.483849 4.459577 5.126058 8 H 1.074818 2.094399 2.757758 3.899289 5.019239 9 H 2.071931 1.074677 2.203448 2.838311 2.972797 10 H 3.181728 2.144015 1.085402 2.164823 2.787228 11 H 2.610528 2.129936 1.084476 2.153737 3.490056 12 H 4.410526 3.450648 2.160207 1.088072 2.119150 13 H 3.484521 2.693799 2.152200 1.085663 2.129632 14 H 5.242558 4.082766 3.533609 2.189156 1.076817 15 H 5.650951 4.366287 4.090586 3.506146 2.084979 16 H 4.335167 3.054675 2.734917 2.833479 2.102414 6 7 8 9 10 6 C 0.000000 7 H 5.296188 0.000000 8 H 5.431671 1.824432 0.000000 9 H 2.909248 2.415305 3.042204 0.000000 10 H 2.804150 4.097225 3.467428 2.583235 0.000000 11 H 4.050351 3.682110 2.416520 3.069819 1.745245 12 H 3.137872 5.364075 4.521252 3.868378 2.550752 13 H 3.287552 4.264343 3.757084 3.033029 3.045423 14 H 2.061648 5.865599 5.804164 3.808207 3.828831 15 H 1.073394 6.119812 6.426699 3.708983 3.838529 16 H 1.072736 4.912745 5.040295 2.594490 2.230048 11 12 13 14 15 11 H 0.000000 12 H 2.388358 0.000000 13 H 2.523503 1.742279 0.000000 14 H 4.326334 2.567297 2.430979 0.000000 15 H 5.122703 4.035178 4.155368 2.387163 0.000000 16 H 3.761141 3.446979 3.689812 3.039829 1.819388 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 2.614683 -0.380034 -0.280416 2 6 0 1.324669 -0.480133 -0.038183 3 6 0 0.506964 0.573810 0.670800 4 6 0 -0.655975 1.090730 -0.206534 5 6 0 -1.798480 0.119880 -0.428256 6 6 0 -2.038332 -0.992569 0.233974 7 1 0 3.153894 -1.150383 -0.798255 8 1 0 3.187223 0.475309 0.029131 9 1 0 0.785404 -1.348971 -0.368703 10 1 0 0.110895 0.179750 1.601361 11 1 0 1.147651 1.410689 0.926226 12 1 0 -1.066860 1.991111 0.245560 13 1 0 -0.254737 1.384671 -1.171558 14 1 0 -2.484125 0.415941 -1.203997 15 1 0 -2.895814 -1.598032 0.009665 16 1 0 -1.404709 -1.350185 1.022261 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700850 1.9585400 1.7380304 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60942 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52492 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27459 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32085 0.33599 0.35591 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41996 0.51301 0.51742 Alpha virt. eigenvalues -- 0.59879 0.62281 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01178 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11515 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18129 1.20421 1.30081 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39464 1.40809 1.43768 Alpha virt. eigenvalues -- 1.45595 1.47226 1.59946 1.64424 1.66547 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99738 2.06049 2.29487 Alpha virt. eigenvalues -- 2.54709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197635 0.543251 -0.080306 0.000545 0.000150 0.000082 2 C 0.543251 5.292483 0.270646 -0.092483 0.001988 -0.000785 3 C -0.080306 0.270646 5.435322 0.254598 -0.071680 -0.004265 4 C 0.000545 -0.092483 0.254598 5.452440 0.264575 -0.069933 5 C 0.000150 0.001988 -0.071680 0.264575 5.257846 0.543311 6 C 0.000082 -0.000785 -0.004265 -0.069933 0.543311 5.213211 7 H 0.396615 -0.051676 0.002684 -0.000076 0.000001 0.000000 8 H 0.399622 -0.054723 -0.001778 0.000034 -0.000001 0.000000 9 H -0.039349 0.396219 -0.037762 -0.001415 0.002487 0.001914 10 H 0.000434 -0.047946 0.384667 -0.046595 -0.002214 0.000830 11 H 0.001763 -0.051090 0.396047 -0.039844 0.003142 -0.000040 12 H -0.000017 0.003913 -0.039097 0.384882 -0.049784 -0.000076 13 H 0.000797 -0.001033 -0.042943 0.381808 -0.047590 0.001861 14 H 0.000000 -0.000077 0.002176 -0.040841 0.403747 -0.045094 15 H 0.000000 -0.000007 0.000041 0.002439 -0.051110 0.397769 16 H 0.000026 -0.000088 -0.000063 -0.002592 -0.051209 0.398279 7 8 9 10 11 12 1 C 0.396615 0.399622 -0.039349 0.000434 0.001763 -0.000017 2 C -0.051676 -0.054723 0.396219 -0.047946 -0.051090 0.003913 3 C 0.002684 -0.001778 -0.037762 0.384667 0.396047 -0.039097 4 C -0.000076 0.000034 -0.001415 -0.046595 -0.039844 0.384882 5 C 0.000001 -0.000001 0.002487 -0.002214 0.003142 -0.049784 6 C 0.000000 0.000000 0.001914 0.000830 -0.000040 -0.000076 7 H 0.467615 -0.021928 -0.001927 -0.000063 0.000067 0.000001 8 H -0.021928 0.472489 0.002183 0.000082 0.002423 -0.000002 9 H -0.001927 0.002183 0.440911 -0.000476 0.002105 0.000018 10 H -0.000063 0.000082 -0.000476 0.507661 -0.023893 -0.000846 11 H 0.000067 0.002423 0.002105 -0.023893 0.491217 -0.002524 12 H 0.000001 -0.000002 0.000018 -0.000846 -0.002524 0.502878 13 H -0.000012 0.000054 0.000056 0.003361 -0.000658 -0.026779 14 H 0.000000 0.000000 -0.000002 0.000005 -0.000028 0.000126 15 H 0.000000 0.000000 0.000035 -0.000023 0.000000 -0.000059 16 H 0.000000 0.000000 0.000119 0.001448 0.000021 0.000066 13 14 15 16 1 C 0.000797 0.000000 0.000000 0.000026 2 C -0.001033 -0.000077 -0.000007 -0.000088 3 C -0.042943 0.002176 0.000041 -0.000063 4 C 0.381808 -0.040841 0.002439 -0.002592 5 C -0.047590 0.403747 -0.051110 -0.051209 6 C 0.001861 -0.045094 0.397769 0.398279 7 H -0.000012 0.000000 0.000000 0.000000 8 H 0.000054 0.000000 0.000000 0.000000 9 H 0.000056 -0.000002 0.000035 0.000119 10 H 0.003361 0.000005 -0.000023 0.001448 11 H -0.000658 -0.000028 0.000000 0.000021 12 H -0.026779 0.000126 -0.000059 0.000066 13 H 0.505608 -0.001425 -0.000046 0.000039 14 H -0.001425 0.460174 -0.002687 0.002263 15 H -0.000046 -0.002687 0.463659 -0.022114 16 H 0.000039 0.002263 -0.022114 0.465367 Mulliken atomic charges: 1 1 C -0.421249 2 C -0.208594 3 C -0.468286 4 C -0.447541 5 C -0.203660 6 C -0.437062 7 H 0.208698 8 H 0.201545 9 H 0.234884 10 H 0.223567 11 H 0.221291 12 H 0.227299 13 H 0.226903 14 H 0.221663 15 H 0.212102 16 H 0.208440 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011006 2 C 0.026290 3 C -0.023428 4 C 0.006661 5 C 0.018003 6 C -0.016519 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 750.6136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2281 Y= 0.3784 Z= -0.0427 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7188 YY= -37.6413 ZZ= -40.0125 XY= 0.8777 XZ= 0.6987 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0721 YY= 1.1496 ZZ= -1.2216 XY= 0.8777 XZ= 0.6987 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4472 YYY= 0.5165 ZZZ= 0.6894 XYY= -1.0243 XXY= -1.1187 XXZ= -6.7535 XZZ= -2.3363 YZZ= 0.7194 YYZ= 0.3017 XYZ= 4.2536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0640 YYYY= -195.5488 ZZZZ= -100.8770 XXXY= 13.6580 XXXZ= 6.6460 YYYX= 2.3356 YYYZ= 2.2301 ZZZX= 2.7127 ZZZY= -2.5327 XXYY= -146.2687 XXZZ= -145.7532 YYZZ= -49.1499 XXYZ= 6.1522 YYXZ= -3.9349 ZZXY= -1.4514 N-N= 2.192077271309D+02 E-N=-9.766032113739D+02 KE= 2.312731103547D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31637093 B2=1.51066044 B3=1.54575147 B4=1.5155946 B5=1.31667029 B6=1.07347276 B7=1.07481764 B8=1.07467695 B9=1.08540239 B10=1.08447616 B11=1.08807243 B12=1.08566275 B13=1.07681707 B14=1.07339428 B15=1.07273632 A1=124.31636776 A2=111.97313962 A3=115.84632591 A4=127.22603271 A5=121.76569832 A6=121.97423872 A7=119.77720792 A8=110.27917552 A9=109.2166119 A10=108.96587558 A11=108.48154055 A12=114.15839412 A13=121.1308303 A14=122.93282069 D1=121.17265594 D2=71.07749787 D3=14.20281281 D4=-179.29130868 D5=0.77003603 D6=178.88426921 D7=-116.65586608 D8=0.76384603 D9=-167.17125678 D10=-51.54856352 D11=-167.42577648 D12=178.44386087 D13=-1.39836196 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche 5||0,1|C,0.0547228654,0.0618743982,-0.03842 25671|C,0.0246025248,-0.0957880674,1.2681254563|C,1.2431120633,-0.0494 985978,2.159857895|C,1.1304141518,1.0540130821,3.2363841377|C,0.127866 3675,0.7970355857,4.3435821773|C,-0.4595549032,-0.34418073,4.637150265 2|H,-0.8392283461,0.0322220291,-0.6319844785|H,0.9738187547,0.22631852 52,-0.5708263989|H,-0.9151752834,-0.2526502017,1.7652597259|H,1.393814 9907,-1.0106285512,2.6411230994|H,2.1214813744,0.1447974276,1.55421365 23|H,2.1053881198,1.1996250713,3.696953911|H,0.8774339487,1.9888716788 ,2.7457681615|H,-0.0860753086,1.6585905957,4.9530794519|H,-1.140175096 7,-0.4215130846,5.4635588398|H,-0.2935190576,-1.2457975062,4.080120204 3||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6896158|RMSD=6.265e-009| RMSF=6.155e-006|Thermal=0.|Dipole=0.1102458,0.1021509,0.0889553|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:43:04 2011.