Entering Link 1 = C:\G03W\l1.exe PID= 304. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\Redundant_co_ordinat e\Redundant_COords_TS_OPTIMISATION_HF_3_21_G.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.90683 3.51512 0.95463 C -6.27596 3.58053 0.73415 C -7.15164 4.36194 1.47605 H -8.20281 4.37729 1.26515 H -6.8004 4.97523 2.2848 H -6.68545 2.98682 -0.06391 H -4.44208 4.08554 1.73696 H -4.27289 2.89467 0.35218 C -5.36621 1.63598 1.81916 C -6.16022 2.44859 2.61706 C -7.53202 2.59707 2.46237 H -8.1009 3.23847 3.10632 H -8.06438 2.07232 1.69114 H -5.68127 2.99948 3.40712 H -5.789 1.06265 1.01545 H -4.30915 1.55597 1.98038 The following ModRedundant input section has been read: B 3 11 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 estimate D2E/DX2 ! ! R2 R(1,7) 1.074 estimate D2E/DX2 ! ! R3 R(1,8) 1.0723 estimate D2E/DX2 ! ! R4 R(1,9) 2.1189 Frozen ! ! R5 R(1,10) 2.3393 estimate D2E/DX2 ! ! R6 R(1,14) 2.623 estimate D2E/DX2 ! ! R7 R(1,15) 2.607 estimate D2E/DX2 ! ! R8 R(1,16) 2.2908 estimate D2E/DX2 ! ! R9 R(2,3) 1.3885 estimate D2E/DX2 ! ! R10 R(2,6) 1.0757 estimate D2E/DX2 ! ! R11 R(2,9) 2.4054 estimate D2E/DX2 ! ! R12 R(2,10) 2.2 estimate D2E/DX2 ! ! R13 R(2,11) 2.3519 estimate D2E/DX2 ! ! R14 R(2,13) 2.5276 estimate D2E/DX2 ! ! R15 R(2,15) 2.5799 estimate D2E/DX2 ! ! R16 R(3,4) 1.0722 estimate D2E/DX2 ! ! R17 R(3,5) 1.074 estimate D2E/DX2 ! ! R18 R(3,10) 2.4384 estimate D2E/DX2 ! ! R19 R(3,11) 2.0572 Frozen ! ! R20 R(3,12) 2.1957 estimate D2E/DX2 ! ! R21 R(3,13) 2.4742 estimate D2E/DX2 ! ! R22 R(4,11) 2.2478 estimate D2E/DX2 ! ! R23 R(5,10) 2.6276 estimate D2E/DX2 ! ! R24 R(5,11) 2.4945 estimate D2E/DX2 ! ! R25 R(6,9) 2.6667 estimate D2E/DX2 ! ! R26 R(7,9) 2.6194 estimate D2E/DX2 ! ! R27 R(7,10) 2.531 estimate D2E/DX2 ! ! R28 R(8,9) 2.2207 estimate D2E/DX2 ! ! R29 R(9,10) 1.3883 estimate D2E/DX2 ! ! R30 R(9,15) 1.074 estimate D2E/DX2 ! ! R31 R(9,16) 1.0723 estimate D2E/DX2 ! ! R32 R(10,11) 1.3885 estimate D2E/DX2 ! ! R33 R(10,14) 1.0757 estimate D2E/DX2 ! ! R34 R(11,12) 1.0722 estimate D2E/DX2 ! ! R35 R(11,13) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.159 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4045 estimate D2E/DX2 ! ! A3 A(7,1,8) 117.4365 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.307 estimate D2E/DX2 ! ! A5 A(1,2,6) 117.855 estimate D2E/DX2 ! ! A6 A(3,2,6) 117.8379 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4163 estimate D2E/DX2 ! ! A8 A(2,3,5) 121.1625 estimate D2E/DX2 ! ! A9 A(4,3,5) 117.4212 estimate D2E/DX2 ! ! A10 A(10,9,15) 121.159 estimate D2E/DX2 ! ! A11 A(10,9,16) 121.4045 estimate D2E/DX2 ! ! A12 A(15,9,16) 117.4365 estimate D2E/DX2 ! ! A13 A(9,10,11) 124.307 estimate D2E/DX2 ! ! A14 A(9,10,14) 117.855 estimate D2E/DX2 ! ! A15 A(11,10,14) 117.8379 estimate D2E/DX2 ! ! A16 A(10,11,12) 121.4163 estimate D2E/DX2 ! ! A17 A(10,11,13) 121.1624 estimate D2E/DX2 ! ! A18 A(12,11,13) 117.4212 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,5) 180.0 estimate D2E/DX2 ! ! D9 D(15,9,10,11) 0.0 estimate D2E/DX2 ! ! D10 D(15,9,10,14) 180.0 estimate D2E/DX2 ! ! D11 D(16,9,10,11) 180.0 estimate D2E/DX2 ! ! D12 D(16,9,10,14) 0.0 estimate D2E/DX2 ! ! D13 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D14 D(9,10,11,13) 0.0 estimate D2E/DX2 ! ! D15 D(14,10,11,12) 0.0 estimate D2E/DX2 ! ! D16 D(14,10,11,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.906826 3.515115 0.954627 2 6 0 -6.275964 3.580527 0.734152 3 6 0 -7.151636 4.361938 1.476051 4 1 0 -8.202812 4.377290 1.265152 5 1 0 -6.800404 4.975233 2.284800 6 1 0 -6.685448 2.986823 -0.063912 7 1 0 -4.442079 4.085544 1.736956 8 1 0 -4.272894 2.894673 0.352179 9 6 0 -5.366209 1.635977 1.819165 10 6 0 -6.160218 2.448593 2.617056 11 6 0 -7.532021 2.597073 2.462372 12 1 0 -8.100900 3.238475 3.106318 13 1 0 -8.064384 2.072322 1.691142 14 1 0 -5.681271 2.999480 3.407120 15 1 0 -5.789001 1.062648 1.015449 16 1 0 -4.309150 1.555969 1.980375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388317 0.000000 3 C 2.455232 1.388459 0.000000 4 H 3.421008 2.151636 1.072234 0.000000 5 H 2.736227 2.150523 1.074043 1.834112 0.000000 6 H 2.116603 1.075671 2.116544 2.449939 3.079518 7 H 1.073973 2.150300 2.736086 3.801424 2.579413 8 H 1.072270 2.151416 3.420982 4.298364 3.801586 9 C 2.118872 2.405448 3.276636 3.983472 3.663927 10 C 2.339259 2.200000 2.438379 3.117646 2.627573 11 C 3.163502 2.351936 2.057248 2.247770 2.494482 12 H 3.861141 3.012401 2.195687 2.167298 2.320024 13 H 3.548842 2.527639 2.474210 2.348086 3.221330 14 H 2.623046 2.799291 2.783396 3.583931 2.532915 15 H 2.607015 2.579918 3.599201 4.108003 4.235860 16 H 2.290770 3.085492 4.025858 4.861276 4.241507 6 7 8 9 10 6 H 0.000000 7 H 3.079451 0.000000 8 H 2.449907 1.834232 0.000000 9 C 2.666675 2.619380 2.220744 0.000000 10 C 2.784447 2.531044 2.981719 1.388317 0.000000 11 C 2.692712 3.505641 3.894020 2.455232 1.388459 12 H 3.480975 3.997455 4.728331 3.421008 2.151636 13 H 2.412051 4.144425 4.104203 2.736227 2.150523 14 H 3.613391 2.346184 3.365588 2.116603 1.075671 15 H 2.381405 3.387133 2.468770 1.073973 2.150300 16 H 3.445757 2.544734 2.108191 1.072270 2.151416 11 12 13 14 15 11 C 0.000000 12 H 1.072234 0.000000 13 H 1.074043 1.834112 0.000000 14 H 2.116544 2.449939 3.079518 0.000000 15 H 2.736086 3.801424 2.579413 3.079451 0.000000 16 H 3.420982 4.298364 3.801586 2.449907 1.834232 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 -1.044344 1.174390 -0.228180 2 6 0 0.143834 0.982733 0.463864 3 6 0 1.388267 0.854232 -0.138376 4 1 0 2.277666 0.707363 0.442213 5 1 0 1.496222 0.898355 -1.206069 6 1 0 0.097443 0.930321 1.537255 7 1 0 -1.059429 1.234703 -1.300352 8 1 0 -1.981103 1.267855 0.285152 9 6 0 -1.374949 -0.867841 0.229650 10 6 0 -0.178238 -0.985771 -0.464180 11 6 0 1.061313 -1.158089 0.137185 12 1 0 1.957751 -1.244063 -0.444788 13 1 0 1.158269 -1.210384 1.205564 14 1 0 -0.213503 -0.940695 -1.538327 15 1 0 -1.401216 -0.905453 1.302643 16 1 0 -2.307407 -0.735921 -0.283069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9190034 4.3225697 2.7679217 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 238.6373678452 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) = -231.486301108 A.U. after 14 cycles Convg = 0.5437D-08 -V/T = 1.9996 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 -- -11.17394 -11.17157 -11.16606 -11.16506 -11.15131 Alpha occ. eigenvalues -- -11.15079 -1.13143 -1.01294 -0.97506 -0.86325 Alpha occ. eigenvalues -- -0.77256 -0.77065 -0.64877 -0.63336 -0.62021 Alpha occ. eigenvalues -- -0.59036 -0.55283 -0.52439 -0.50864 -0.50203 Alpha occ. eigenvalues -- -0.49315 -0.29142 -0.23828 Alpha virt. eigenvalues -- 0.14970 0.19101 0.25666 0.26383 0.27580 Alpha virt. eigenvalues -- 0.29607 0.31901 0.33481 0.36447 0.37592 Alpha virt. eigenvalues -- 0.38180 0.38272 0.44339 0.52810 0.55016 Alpha virt. eigenvalues -- 0.56591 0.62565 0.87535 0.89436 0.92586 Alpha virt. eigenvalues -- 0.93692 0.96999 1.01417 1.03813 1.06024 Alpha virt. eigenvalues -- 1.07330 1.08539 1.08932 1.18945 1.21058 Alpha virt. eigenvalues -- 1.24657 1.29167 1.29643 1.33121 1.35020 Alpha virt. eigenvalues -- 1.35247 1.39110 1.41572 1.42086 1.42731 Alpha virt. eigenvalues -- 1.48125 1.56250 1.58883 1.65638 1.82353 Alpha virt. eigenvalues -- 1.84808 1.89593 2.15353 2.21397 2.37595 Alpha virt. eigenvalues -- 2.62472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457828 0.520605 -0.093680 0.002568 0.002188 -0.038611 2 C 0.520605 5.614836 0.482096 -0.045940 -0.051209 0.406574 3 C -0.093680 0.482096 5.437557 0.394778 0.399545 -0.039310 4 H 0.002568 -0.045940 0.394778 0.450489 -0.019327 -0.001303 5 H 0.002188 -0.051209 0.399545 -0.019327 0.458813 0.001793 6 H -0.038611 0.406574 -0.039310 -0.001303 0.001793 0.443430 7 H 0.399550 -0.051819 0.001760 0.000007 0.001295 0.001817 8 H 0.396140 -0.046207 0.002534 -0.000045 0.000005 -0.001281 9 C -0.020829 -0.124776 -0.016865 0.000077 0.000505 0.001037 10 C -0.143300 -0.303527 -0.114179 0.001348 -0.000918 0.000707 11 C -0.028079 -0.135929 0.007345 -0.016342 -0.013579 0.001633 12 H 0.000242 0.000203 -0.017091 -0.003551 -0.000811 0.000106 13 H 0.000850 -0.002709 -0.015349 -0.000506 0.000770 0.000565 14 H 0.000894 0.000764 0.001950 0.000058 0.000684 0.000057 15 H -0.008454 -0.000932 0.000556 -0.000002 0.000000 0.000681 16 H -0.012009 0.000834 0.000053 0.000000 0.000000 0.000128 7 8 9 10 11 12 1 C 0.399550 0.396140 -0.020829 -0.143300 -0.028079 0.000242 2 C -0.051819 -0.046207 -0.124776 -0.303527 -0.135929 0.000203 3 C 0.001760 0.002534 -0.016865 -0.114179 0.007345 -0.017091 4 H 0.000007 -0.000045 0.000077 0.001348 -0.016342 -0.003551 5 H 0.001295 0.000005 0.000505 -0.000918 -0.013579 -0.000811 6 H 0.001817 -0.001281 0.001037 0.000707 0.001633 0.000106 7 H 0.459200 -0.019528 -0.008545 -0.001463 0.000863 -0.000004 8 H -0.019528 0.452464 -0.013680 -0.000770 0.000206 0.000000 9 C -0.008545 -0.013680 5.422527 0.514864 -0.093628 0.002560 10 C -0.001463 -0.000770 0.514864 5.610093 0.486642 -0.045429 11 C 0.000863 0.000206 -0.093628 0.486642 5.480232 0.395420 12 H -0.000004 0.000000 0.002560 -0.045429 0.395420 0.451347 13 H -0.000005 -0.000005 0.002133 -0.051564 0.401373 -0.019053 14 H 0.000380 0.000173 -0.038961 0.406568 -0.038534 -0.001335 15 H 0.000381 -0.000090 0.397929 -0.051400 0.001945 0.000006 16 H 0.000111 -0.003910 0.394480 -0.046264 0.002535 -0.000044 13 14 15 16 1 C 0.000850 0.000894 -0.008454 -0.012009 2 C -0.002709 0.000764 -0.000932 0.000834 3 C -0.015349 0.001950 0.000556 0.000053 4 H -0.000506 0.000058 -0.000002 0.000000 5 H 0.000770 0.000684 0.000000 0.000000 6 H 0.000565 0.000057 0.000681 0.000128 7 H -0.000005 0.000380 0.000381 0.000111 8 H -0.000005 0.000173 -0.000090 -0.003910 9 C 0.002133 -0.038961 0.397929 0.394480 10 C -0.051564 0.406568 -0.051400 -0.046264 11 C 0.401373 -0.038534 0.001945 0.002535 12 H -0.019053 -0.001335 0.000006 -0.000044 13 H 0.462991 0.001801 0.001283 0.000007 14 H 0.001801 0.442660 0.001798 -0.001288 15 H 0.001283 0.001798 0.456130 -0.019777 16 H 0.000007 -0.001288 -0.019777 0.449369 Mulliken atomic charges: 1 1 C -0.435902 2 C -0.262866 3 C -0.431701 4 H 0.237689 5 H 0.220246 6 H 0.221977 7 H 0.215998 8 H 0.233994 9 C -0.418827 10 C -0.261409 11 C -0.452102 12 H 0.237435 13 H 0.217417 14 H 0.222331 15 H 0.219945 16 H 0.235776 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014091 2 C -0.040888 3 C 0.026234 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.036893 10 C -0.039079 11 C 0.002749 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): = 531.3843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0748 Y= 0.0000 Z= 0.0000 Tot= 0.0748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8342 YY= -48.9185 ZZ= -35.6532 XY= -1.3949 XZ= -0.2838 YZ= -1.4183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9678 YY= -9.1166 ZZ= 4.1488 XY= -1.3949 XZ= -0.2838 YZ= -1.4183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5788 YYY= 0.0825 ZZZ= -0.0139 XYY= -0.1955 XXY= -0.0065 XXZ= 0.0167 XZZ= 0.1076 YZZ= -0.0216 YYZ= -0.1661 XYZ= 0.0648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5286 YYYY= -342.4788 ZZZZ= -92.1266 XXXY= -6.5538 XXXZ= 0.1488 YYYX= -4.3464 YYYZ= -5.5332 ZZZX= -0.6233 ZZZY= -3.2453 XXYY= -112.2462 XXZZ= -69.4535 YYZZ= -65.3040 XXYZ= 0.3570 YYXZ= -1.0816 ZZXY= -0.6667 N-N= 2.386373678452D+02 E-N=-1.015605327872D+03 KE= 2.315741423076D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037949738 -0.001313275 -0.029776783 2 6 0.033608111 0.122609187 -0.105253391 3 6 0.005912175 -0.032916183 -0.016986104 4 1 0.003675269 0.013705559 -0.011827252 5 1 -0.000105186 0.003922948 -0.004906262 6 1 0.000424802 0.000618003 0.001638060 7 1 0.000904867 0.000009215 -0.002990341 8 1 0.000676801 0.014058299 -0.010813888 9 6 -0.011432226 0.025993087 0.040072766 10 6 -0.016020173 -0.127954360 0.098695613 11 6 0.026936323 0.014720078 0.012004023 12 1 -0.001857340 -0.016446070 0.012988677 13 1 -0.001167171 -0.004087450 0.006237702 14 1 -0.000902960 -0.000555650 -0.001368644 15 1 0.001250342 -0.001194436 0.002268388 16 1 -0.003953895 -0.011168953 0.010017436 ------------------------------------------------------------------- Cartesian Forces: Max 0.127954360 RMS 0.036028005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063241470 RMS 0.016514953 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01919 0.01947 0.02023 0.02053 0.02074 Eigenvalues --- 0.02134 0.02361 0.02521 0.02634 0.02677 Eigenvalues --- 0.02701 0.02804 0.03178 0.03765 0.08579 Eigenvalues --- 0.11660 0.12312 0.12718 0.13976 0.14368 Eigenvalues --- 0.15410 0.15575 0.15750 0.15867 0.16661 Eigenvalues --- 0.17877 0.30322 0.31197 0.32003 0.32431 Eigenvalues --- 0.34275 0.34641 0.34742 0.34884 0.35361 Eigenvalues --- 0.35822 0.39617 0.41243 0.43924 0.45205 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.21308897D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.03271983 RMS(Int)= 0.00062891 Iteration 2 RMS(Cart)= 0.00055040 RMS(Int)= 0.00032354 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00032354 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00004154 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00004570 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00005266 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00005884 Iteration 5 RMS(Cart)= 0.00000413 RMS(Int)= 0.00006361 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00006711 Iteration 7 RMS(Cart)= 0.00000202 RMS(Int)= 0.00006963 Iteration 8 RMS(Cart)= 0.00000141 RMS(Int)= 0.00007142 Iteration 9 RMS(Cart)= 0.00000099 RMS(Int)= 0.00007269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 -0.04962 0.00000 -0.03562 -0.03542 2.58812 R2 2.02952 0.00475 0.00000 0.00335 0.00359 2.03310 R3 2.02630 -0.00839 0.00000 -0.00541 -0.00552 2.02077 R4 4.00409 0.01118 0.00000 0.00000 0.00001 4.00409 R5 4.42056 0.01820 0.00000 0.05890 0.05897 4.47953 R6 4.95684 0.01631 0.00000 0.06266 0.06274 5.01958 R7 4.92654 -0.01011 0.00000 -0.03304 -0.03341 4.89313 R8 4.32893 0.01718 0.00000 0.03663 0.03691 4.36584 R9 2.62381 -0.03593 0.00000 -0.02574 -0.02576 2.59805 R10 2.03272 -0.00796 0.00000 -0.00736 -0.00739 2.02533 R11 4.54564 0.01380 0.00000 0.04754 0.04763 4.59327 R12 4.15740 0.06324 0.00000 0.16258 0.16127 4.31867 R13 4.44452 0.02458 0.00000 0.07810 0.07787 4.52239 R14 4.77655 0.00857 0.00000 0.03317 0.03355 4.81009 R15 4.87534 0.00077 0.00000 0.00422 0.00411 4.87945 R16 2.02623 -0.00832 0.00000 -0.00616 -0.00615 2.02008 R17 2.02965 0.00426 0.00000 0.00331 0.00343 2.03308 R18 4.60787 0.01803 0.00000 0.06175 0.06163 4.66950 R19 3.88764 0.00776 0.00000 0.00000 0.00002 3.88765 R20 4.14925 0.02011 0.00000 0.05553 0.05548 4.20473 R21 4.67558 -0.01350 0.00000 -0.04627 -0.04670 4.62888 R22 4.24767 0.01771 0.00000 0.04886 0.04882 4.29649 R23 4.96539 0.00519 0.00000 0.02271 0.02302 4.98842 R24 4.71389 -0.01311 0.00000 -0.04574 -0.04614 4.66774 R25 5.03929 0.01442 0.00000 0.05724 0.05731 5.09660 R26 4.94991 -0.01181 0.00000 -0.03782 -0.03815 4.91176 R27 4.78298 0.00225 0.00000 0.00869 0.00859 4.79157 R28 4.19660 0.02013 0.00000 0.04523 0.04554 4.24214 R29 2.62354 -0.04964 0.00000 -0.03560 -0.03539 2.58815 R30 2.02952 0.00441 0.00000 0.00321 0.00348 2.03299 R31 2.02630 -0.00823 0.00000 -0.00500 -0.00511 2.02118 R32 2.62381 -0.03520 0.00000 -0.02549 -0.02547 2.59834 R33 2.03272 -0.00911 0.00000 -0.00828 -0.00832 2.02440 R34 2.02623 -0.00848 0.00000 -0.00638 -0.00637 2.01986 R35 2.02965 0.00265 0.00000 0.00194 0.00205 2.03169 A1 2.11462 0.00381 0.00000 0.00442 0.00429 2.11891 A2 2.11891 -0.00721 0.00000 -0.00846 -0.00874 2.11017 A3 2.04965 0.00340 0.00000 0.00404 0.00385 2.05351 A4 2.16957 -0.00141 0.00000 -0.00515 -0.00614 2.16342 A5 2.05696 -0.00611 0.00000 -0.00915 -0.00931 2.04765 A6 2.05666 0.00752 0.00000 0.01430 0.01417 2.07083 A7 2.11911 -0.00305 0.00000 -0.00325 -0.00347 2.11565 A8 2.11468 -0.00049 0.00000 -0.00245 -0.00299 2.11170 A9 2.04939 0.00354 0.00000 0.00569 0.00546 2.05485 A10 2.11462 0.00442 0.00000 0.00495 0.00483 2.11945 A11 2.11891 -0.00688 0.00000 -0.00763 -0.00796 2.11095 A12 2.04965 0.00246 0.00000 0.00267 0.00244 2.05209 A13 2.16957 -0.00135 0.00000 -0.00519 -0.00616 2.16340 A14 2.05696 -0.00620 0.00000 -0.00895 -0.00915 2.04781 A15 2.05666 0.00755 0.00000 0.01414 0.01397 2.07063 A16 2.11911 -0.00204 0.00000 -0.00208 -0.00223 2.11689 A17 2.11468 -0.00251 0.00000 -0.00514 -0.00569 2.10899 A18 2.04939 0.00455 0.00000 0.00722 0.00707 2.05646 D1 0.00000 -0.01780 0.00000 -0.05220 -0.05249 -0.05249 D2 3.14159 0.00144 0.00000 0.00301 0.00271 -3.13889 D3 -3.14159 -0.01036 0.00000 -0.01428 -0.01453 3.12706 D4 0.00000 0.00889 0.00000 0.04093 0.04067 0.04067 D5 -3.14159 0.00744 0.00000 0.01373 0.01405 -3.12754 D6 0.00000 0.02062 0.00000 0.06259 0.06300 0.06300 D7 0.00000 -0.01180 0.00000 -0.04147 -0.04183 -0.04183 D8 3.14159 0.00138 0.00000 0.00739 0.00711 -3.13448 D9 0.00000 -0.01808 0.00000 -0.05353 -0.05385 -0.05385 D10 -3.14159 0.00162 0.00000 0.00308 0.00274 -3.13885 D11 3.14159 -0.00980 0.00000 -0.01265 -0.01286 3.12874 D12 0.00000 0.00989 0.00000 0.04397 0.04373 0.04373 D13 3.14159 0.00773 0.00000 0.01454 0.01485 -3.12674 D14 0.00000 0.01974 0.00000 0.05956 0.05993 0.05993 D15 0.00000 -0.01196 0.00000 -0.04206 -0.04243 -0.04243 D16 3.14159 0.00004 0.00000 0.00295 0.00265 -3.13894 Item Value Threshold Converged? Maximum Force 0.061239 0.000450 NO RMS Force 0.016483 0.000300 NO Maximum Displacement 0.084091 0.001800 NO RMS Displacement 0.032939 0.001200 NO Predicted change in Energy=-3.311956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.927982 3.519274 0.948289 2 6 0 -6.271786 3.604468 0.697965 3 6 0 -7.148258 4.346142 1.454182 4 1 0 -8.192409 4.371360 1.226520 5 1 0 -6.798461 4.956259 2.268350 6 1 0 -6.660302 3.014993 -0.108411 7 1 0 -4.469120 4.080497 1.743257 8 1 0 -4.292268 2.916318 0.335252 9 6 0 -5.381651 1.648435 1.833600 10 6 0 -6.160081 2.423664 2.651424 11 6 0 -7.512886 2.601387 2.481400 12 1 0 -8.077398 3.227637 3.138367 13 1 0 -8.043962 2.080166 1.705395 14 1 0 -5.666709 2.958824 3.437429 15 1 0 -5.807913 1.085161 1.022184 16 1 0 -4.330029 1.553098 2.003798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369573 0.000000 3 C 2.422656 1.374826 0.000000 4 H 3.385254 2.134546 1.068980 0.000000 5 H 2.702995 2.137952 1.075858 1.835922 0.000000 6 H 2.090896 1.071759 2.109918 2.443178 3.071904 7 H 1.075872 2.137486 2.707750 3.770212 2.543327 8 H 1.069346 2.126876 3.384240 4.257065 3.765532 9 C 2.118875 2.430653 3.246919 3.960205 3.624646 10 C 2.370464 2.285340 2.470993 3.155032 2.639756 11 C 3.142400 2.393144 2.057256 2.273605 2.470064 12 H 3.847118 3.059052 2.225047 2.230805 2.319642 13 H 3.514765 2.545392 2.449499 2.345406 3.184353 14 H 2.656246 2.878826 2.837764 3.641776 2.576306 15 H 2.589333 2.582093 3.552062 4.065302 4.185633 16 H 2.310302 3.111871 4.005695 4.844042 4.212440 6 7 8 9 10 6 H 0.000000 7 H 3.060270 0.000000 8 H 2.411257 1.835502 0.000000 9 C 2.697005 2.599193 2.244845 0.000000 10 C 2.866457 2.535589 3.015971 1.369587 0.000000 11 C 2.757732 3.463688 3.882977 2.422792 1.374981 12 H 3.548936 3.961486 4.720337 3.385757 2.135320 13 H 2.465423 4.096615 4.080644 2.700135 2.135876 14 H 3.682847 2.358514 3.393287 2.090609 1.071269 15 H 2.393547 3.359219 2.474306 1.075812 2.137764 16 H 3.468247 2.544597 2.154957 1.069564 2.127533 11 12 13 14 15 11 C 0.000000 12 H 1.068864 0.000000 13 H 1.075126 1.836088 0.000000 14 H 2.109531 2.443996 3.069742 0.000000 15 H 2.708355 3.770809 2.541010 3.060059 0.000000 16 H 3.384906 4.258415 3.762997 2.412069 1.834850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997950 1.192337 -0.254686 2 6 0 0.171300 1.036436 0.441216 3 6 0 1.393413 0.818672 -0.149688 4 1 0 2.277588 0.690288 0.437226 5 1 0 1.498494 0.816372 -1.220400 6 1 0 0.110755 1.037272 1.511263 7 1 0 -1.013495 1.198884 -1.330426 8 1 0 -1.924683 1.346569 0.256078 9 6 0 -1.374639 -0.829845 0.253758 10 6 0 -0.212616 -1.036477 -0.441063 11 6 0 1.020173 -1.182092 0.150208 12 1 0 1.902637 -1.328467 -0.434859 13 1 0 1.120132 -1.193198 1.220620 14 1 0 -0.271813 -1.032708 -1.510689 15 1 0 -1.390658 -0.817922 1.329385 16 1 0 -2.307046 -0.711280 -0.256659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8113035 4.4087763 2.7648354 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 238.9297194953 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) = -231.518196557 A.U. after 13 cycles Convg = 0.4282D-08 -V/T = 1.9993 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020246956 -0.006949905 -0.021520801 2 6 0.025316096 0.099497601 -0.091942662 3 6 -0.001731029 -0.028987583 -0.003542160 4 1 0.000584207 0.013534170 -0.009947217 5 1 -0.001076964 0.004359044 -0.006466989 6 1 -0.002440147 0.000233466 -0.001460180 7 1 0.000910750 -0.000284771 -0.004544254 8 1 0.003898745 0.012311079 -0.010347489 9 6 -0.000754072 0.018961605 0.024384473 10 6 -0.012594271 -0.102880080 0.086938904 11 6 0.014497270 0.020452126 0.003632820 12 1 -0.004628768 -0.014123133 0.012652768 13 1 -0.001855672 -0.004431020 0.007753070 14 1 -0.000850276 0.001028425 0.002851302 15 1 0.002092660 -0.001188199 0.003531094 16 1 -0.001121574 -0.011532825 0.008027322 ------------------------------------------------------------------- Cartesian Forces: Max 0.102880080 RMS 0.029583227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048012237 RMS 0.011580745 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.63D-01 RLast= 3.04D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41439. Iteration 1 RMS(Cart)= 0.04468107 RMS(Int)= 0.00255409 Iteration 2 RMS(Cart)= 0.00304345 RMS(Int)= 0.00110256 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00110255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110255 Iteration 1 RMS(Cart)= 0.00006590 RMS(Int)= 0.00016237 Iteration 2 RMS(Cart)= 0.00004625 RMS(Int)= 0.00017858 Iteration 3 RMS(Cart)= 0.00003246 RMS(Int)= 0.00020580 Iteration 4 RMS(Cart)= 0.00002278 RMS(Int)= 0.00023005 Iteration 5 RMS(Cart)= 0.00001599 RMS(Int)= 0.00024884 Iteration 6 RMS(Cart)= 0.00001122 RMS(Int)= 0.00026269 Iteration 7 RMS(Cart)= 0.00000788 RMS(Int)= 0.00027269 Iteration 8 RMS(Cart)= 0.00000553 RMS(Int)= 0.00027982 Iteration 9 RMS(Cart)= 0.00000388 RMS(Int)= 0.00028488 Iteration 10 RMS(Cart)= 0.00000273 RMS(Int)= 0.00028845 Iteration 11 RMS(Cart)= 0.00000191 RMS(Int)= 0.00029097 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00029274 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.00029398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58812 -0.02587 -0.05010 0.00000 -0.04933 2.53879 R2 2.03310 0.00217 0.00508 0.00000 0.00588 2.03898 R3 2.02077 -0.00447 -0.00781 0.00000 -0.00817 2.01260 R4 4.00409 0.00521 0.00001 0.00000 0.00000 4.00409 R5 4.47953 0.01632 0.08341 0.00000 0.08357 4.56310 R6 5.01958 0.01633 0.08874 0.00000 0.08904 5.10862 R7 4.89313 -0.00859 -0.04726 0.00000 -0.04850 4.84463 R8 4.36584 0.01333 0.05221 0.00000 0.05304 4.41888 R9 2.59805 -0.01696 -0.03644 0.00000 -0.03638 2.56166 R10 2.02533 -0.00444 -0.01046 0.00000 -0.01059 2.01474 R11 4.59327 0.01230 0.06737 0.00000 0.06759 4.66086 R12 4.31867 0.04801 0.22810 0.00000 0.22371 4.54238 R13 4.52239 0.02094 0.11014 0.00000 0.10920 4.63159 R14 4.81009 0.00835 0.04745 0.00000 0.04877 4.85887 R15 4.87945 0.00084 0.00581 0.00000 0.00533 4.88478 R16 2.02008 -0.00404 -0.00870 0.00000 -0.00854 2.01154 R17 2.03308 0.00163 0.00485 0.00000 0.00525 2.03833 R18 4.66950 0.01519 0.08717 0.00000 0.08657 4.75607 R19 3.88765 0.00216 0.00002 0.00000 0.00000 3.88765 R20 4.20473 0.01636 0.07848 0.00000 0.07811 4.28284 R21 4.62888 -0.01104 -0.06605 0.00000 -0.06753 4.56135 R22 4.29649 0.01381 0.06905 0.00000 0.06870 4.36519 R23 4.98842 0.00495 0.03256 0.00000 0.03365 5.02206 R24 4.66774 -0.01083 -0.06526 0.00000 -0.06666 4.60109 R25 5.09660 0.01447 0.08107 0.00000 0.08136 5.17796 R26 4.91176 -0.01001 -0.05396 0.00000 -0.05508 4.85668 R27 4.79157 0.00233 0.01215 0.00000 0.01172 4.80329 R28 4.24214 0.01638 0.06442 0.00000 0.06537 4.30751 R29 2.58815 -0.02565 -0.05006 0.00000 -0.04925 2.53890 R30 2.03299 0.00204 0.00492 0.00000 0.00579 2.03878 R31 2.02118 -0.00417 -0.00723 0.00000 -0.00759 2.01360 R32 2.59834 -0.01649 -0.03602 0.00000 -0.03585 2.56249 R33 2.02440 -0.00520 -0.01177 0.00000 -0.01190 2.01250 R34 2.01986 -0.00445 -0.00901 0.00000 -0.00885 2.01101 R35 2.03169 0.00069 0.00289 0.00000 0.00326 2.03495 A1 2.11891 0.00204 0.00607 0.00000 0.00555 2.12446 A2 2.11017 -0.00324 -0.01236 0.00000 -0.01323 2.09694 A3 2.05351 0.00091 0.00545 0.00000 0.00476 2.05826 A4 2.16342 -0.00248 -0.00869 0.00000 -0.01220 2.15122 A5 2.04765 -0.00384 -0.01316 0.00000 -0.01366 2.03399 A6 2.07083 0.00559 0.02004 0.00000 0.01950 2.09033 A7 2.11565 -0.00030 -0.00491 0.00000 -0.00570 2.10995 A8 2.11170 -0.00160 -0.00422 0.00000 -0.00612 2.10558 A9 2.05485 0.00132 0.00773 0.00000 0.00692 2.06177 A10 2.11945 0.00261 0.00683 0.00000 0.00631 2.12576 A11 2.11095 -0.00324 -0.01126 0.00000 -0.01230 2.09865 A12 2.05209 0.00030 0.00345 0.00000 0.00258 2.05467 A13 2.16340 -0.00240 -0.00872 0.00000 -0.01218 2.15123 A14 2.04781 -0.00411 -0.01294 0.00000 -0.01355 2.03426 A15 2.07063 0.00574 0.01976 0.00000 0.01906 2.08968 A16 2.11689 0.00055 -0.00315 0.00000 -0.00370 2.11319 A17 2.10899 -0.00314 -0.00805 0.00000 -0.00995 2.09905 A18 2.05646 0.00209 0.01001 0.00000 0.00947 2.06593 D1 -0.05249 -0.01551 -0.07424 0.00000 -0.07523 -0.12773 D2 -3.13889 0.00027 0.00383 0.00000 0.00267 -3.13622 D3 3.12706 -0.00668 -0.02055 0.00000 -0.02125 3.10581 D4 0.04067 0.00910 0.05752 0.00000 0.05665 0.09732 D5 -3.12754 0.00440 0.01987 0.00000 0.02078 -3.10676 D6 0.06300 0.01880 0.08910 0.00000 0.09043 0.15342 D7 -0.04183 -0.01186 -0.05916 0.00000 -0.06054 -0.10237 D8 -3.13448 0.00254 0.01006 0.00000 0.00911 -3.12537 D9 -0.05385 -0.01582 -0.07616 0.00000 -0.07722 -0.13107 D10 -3.13885 0.00026 0.00388 0.00000 0.00257 -3.13628 D11 3.12874 -0.00625 -0.01818 0.00000 -0.01875 3.10999 D12 0.04373 0.00983 0.06185 0.00000 0.06104 0.10478 D13 -3.12674 0.00446 0.02101 0.00000 0.02185 -3.10489 D14 0.05993 0.01777 0.08476 0.00000 0.08595 0.14588 D15 -0.04243 -0.01212 -0.06001 0.00000 -0.06138 -0.10381 D16 -3.13894 0.00119 0.00375 0.00000 0.00272 -3.13622 Item Value Threshold Converged? Maximum Force 0.047281 0.000450 NO RMS Force 0.011685 0.000300 NO Maximum Displacement 0.114742 0.001800 NO RMS Displacement 0.046691 0.001200 NO Predicted change in Energy=-3.173824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.958813 3.525224 0.939384 2 6 0 -6.265474 3.638229 0.648215 3 6 0 -7.143183 4.322075 1.422527 4 1 0 -8.177183 4.361118 1.172724 5 1 0 -6.795149 4.928572 2.243800 6 1 0 -6.623590 3.054799 -0.169130 7 1 0 -4.509255 4.073735 1.752549 8 1 0 -4.319198 2.948349 0.312983 9 6 0 -5.404295 1.666731 1.854362 10 6 0 -6.160054 2.388438 2.698775 11 6 0 -7.484499 2.608455 2.508488 12 1 0 -8.043235 3.213474 3.182466 13 1 0 -8.013695 2.091312 1.726105 14 1 0 -5.646201 2.900829 3.478243 15 1 0 -5.836404 1.118219 1.031931 16 1 0 -4.360990 1.548121 2.035581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343471 0.000000 3 C 2.374842 1.355573 0.000000 4 H 3.333328 2.110050 1.064463 0.000000 5 H 2.653868 2.119300 1.078637 1.838267 0.000000 6 H 2.054650 1.066157 2.099842 2.433248 3.059851 7 H 1.078983 2.119794 2.666115 3.724579 2.489455 8 H 1.065021 2.091962 3.330631 4.197514 3.712098 9 C 2.118875 2.466419 3.203290 3.925973 3.567316 10 C 2.414688 2.403723 2.516804 3.207664 2.657561 11 C 3.111533 2.450933 2.057256 2.309958 2.434791 12 H 3.826521 3.124624 2.266379 2.318209 2.319563 13 H 3.465160 2.571201 2.413763 2.342003 3.130959 14 H 2.703364 2.989368 2.913223 3.722060 2.637361 15 H 2.563669 2.584915 3.482087 4.001932 4.111765 16 H 2.338370 3.149666 3.976337 4.818797 4.170843 6 7 8 9 10 6 H 0.000000 7 H 3.033397 0.000000 8 H 2.356690 1.837108 0.000000 9 C 2.740061 2.570045 2.279435 0.000000 10 C 2.980567 2.541792 3.065004 1.343527 0.000000 11 C 2.847810 3.401553 3.867156 2.375284 1.356013 12 H 3.643317 3.908161 4.708786 3.334708 2.112111 13 H 2.540199 4.026388 4.047311 2.646826 2.114321 14 H 3.779196 2.376211 3.432502 2.053900 1.064970 15 H 2.410923 3.318989 2.483580 1.078878 2.120512 16 H 3.500027 2.545745 2.220298 1.065549 2.093464 11 12 13 14 15 11 C 0.000000 12 H 1.064181 0.000000 13 H 1.076851 1.838779 0.000000 14 H 2.098868 2.435364 3.054559 0.000000 15 H 2.667815 3.726257 2.483824 3.032873 0.000000 16 H 3.332305 4.200913 3.705818 2.358572 1.835478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882086 1.251259 0.286512 2 6 0 -0.258033 1.098048 -0.407440 3 6 0 -1.427636 0.713653 0.159876 4 1 0 -2.301699 0.573480 -0.431264 5 1 0 -1.523065 0.648117 1.232282 6 1 0 -0.183593 1.172383 -1.468393 7 1 0 0.903758 1.187309 1.363380 8 1 0 1.781069 1.523979 -0.215210 9 6 0 1.401206 -0.722564 -0.282847 10 6 0 0.308849 -1.091304 0.406973 11 6 0 -0.911311 -1.251487 -0.162520 12 1 0 -1.760752 -1.512626 0.422918 13 1 0 -1.019555 -1.214771 -1.233287 14 1 0 0.406852 -1.134074 1.466561 15 1 0 1.395113 -0.646483 -1.359021 16 1 0 2.330906 -0.582943 0.218709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7192737 4.4939887 2.7579303 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 239.5011742953 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) = -231.549773867 A.U. after 14 cycles Convg = 0.9552D-08 -V/T = 1.9985 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009763312 -0.012314310 -0.009045963 2 6 0.012094769 0.068972061 -0.078246958 3 6 -0.014151368 -0.019048231 0.016002894 4 1 -0.003885177 0.013212474 -0.007321213 5 1 -0.002581310 0.004915786 -0.008693661 6 1 -0.006365325 -0.000325721 -0.006058384 7 1 0.000772665 -0.000804944 -0.006909056 8 1 0.008554228 0.009465229 -0.009547866 9 6 0.015552032 0.004234896 -0.000178642 10 6 -0.007334604 -0.069328910 0.075581402 11 6 -0.006970509 0.026053533 -0.007258813 12 1 -0.008424655 -0.010625511 0.012183075 13 1 -0.002908679 -0.004733285 0.010000376 14 1 -0.000574789 0.003267649 0.008973610 15 1 0.003333802 -0.000995321 0.005509285 16 1 0.003125608 -0.011945394 0.005009916 ------------------------------------------------------------------- Cartesian Forces: Max 0.078246958 RMS 0.022954380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028775862 RMS 0.008088188 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.691 Quartic linear search produced a step of 1.00054. Iteration 1 RMS(Cart)= 0.04520903 RMS(Int)= 0.00239328 Iteration 2 RMS(Cart)= 0.00284787 RMS(Int)= 0.00130426 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00130425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130425 Iteration 1 RMS(Cart)= 0.00008518 RMS(Int)= 0.00021445 Iteration 2 RMS(Cart)= 0.00005989 RMS(Int)= 0.00023581 Iteration 3 RMS(Cart)= 0.00004210 RMS(Int)= 0.00027175 Iteration 4 RMS(Cart)= 0.00002960 RMS(Int)= 0.00030385 Iteration 5 RMS(Cart)= 0.00002081 RMS(Int)= 0.00032876 Iteration 6 RMS(Cart)= 0.00001464 RMS(Int)= 0.00034716 Iteration 7 RMS(Cart)= 0.00001029 RMS(Int)= 0.00036047 Iteration 8 RMS(Cart)= 0.00000724 RMS(Int)= 0.00036997 Iteration 9 RMS(Cart)= 0.00000509 RMS(Int)= 0.00037673 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00038150 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00038487 Iteration 12 RMS(Cart)= 0.00000177 RMS(Int)= 0.00038725 Iteration 13 RMS(Cart)= 0.00000125 RMS(Int)= 0.00038892 Iteration 14 RMS(Cart)= 0.00000088 RMS(Int)= 0.00039010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53879 0.01054 -0.04935 0.00000 -0.04834 2.49045 R2 2.03898 -0.00232 0.00588 0.00000 0.00681 2.04579 R3 2.01260 0.00172 -0.00818 0.00000 -0.00854 2.00406 R4 4.00409 -0.00295 0.00000 0.00000 0.00000 4.00409 R5 4.56310 0.01466 0.08362 0.00000 0.08375 4.64685 R6 5.10862 0.01635 0.08909 0.00000 0.08949 5.19811 R7 4.84463 -0.00597 -0.04852 0.00000 -0.04996 4.79467 R8 4.41888 0.00716 0.05307 0.00000 0.05383 4.47271 R9 2.56166 0.01121 -0.03640 0.00000 -0.03621 2.52545 R10 2.01474 0.00056 -0.01059 0.00000 -0.01078 2.00396 R11 4.66086 0.01128 0.06763 0.00000 0.06782 4.72868 R12 4.54238 0.02878 0.22383 0.00000 0.21890 4.76128 R13 4.63159 0.01734 0.10926 0.00000 0.10793 4.73952 R14 4.85887 0.00927 0.04880 0.00000 0.05047 4.90934 R15 4.88478 0.00212 0.00534 0.00000 0.00467 4.88945 R16 2.01154 0.00233 -0.00854 0.00000 -0.00818 2.00336 R17 2.03833 -0.00243 0.00525 0.00000 0.00570 2.04403 R18 4.75607 0.01273 0.08662 0.00000 0.08568 4.84175 R19 3.88765 -0.00550 0.00000 0.00000 0.00000 3.88765 R20 4.28284 0.01066 0.07815 0.00000 0.07741 4.36025 R21 4.56135 -0.00773 -0.06757 0.00000 -0.06934 4.49201 R22 4.36519 0.00802 0.06873 0.00000 0.06800 4.43318 R23 5.02206 0.00590 0.03366 0.00000 0.03508 5.05715 R24 4.60109 -0.00772 -0.06669 0.00000 -0.06838 4.53270 R25 5.17796 0.01461 0.08141 0.00000 0.08184 5.25980 R26 4.85668 -0.00706 -0.05511 0.00000 -0.05645 4.80023 R27 4.80329 0.00365 0.01173 0.00000 0.01117 4.81446 R28 4.30751 0.01029 0.06540 0.00000 0.06629 4.37380 R29 2.53890 0.01082 -0.04927 0.00000 -0.04819 2.49070 R30 2.03878 -0.00219 0.00580 0.00000 0.00680 2.04559 R31 2.01360 0.00220 -0.00759 0.00000 -0.00793 2.00566 R32 2.56249 0.01127 -0.03587 0.00000 -0.03556 2.52693 R33 2.01250 0.00045 -0.01191 0.00000 -0.01209 2.00041 R34 2.01101 0.00160 -0.00886 0.00000 -0.00852 2.00249 R35 2.03495 -0.00242 0.00326 0.00000 0.00367 2.03862 A1 2.12446 -0.00085 0.00555 0.00000 0.00479 2.12926 A2 2.09694 0.00217 -0.01324 0.00000 -0.01415 2.08278 A3 2.05826 -0.00207 0.00476 0.00000 0.00387 2.06214 A4 2.15122 -0.00261 -0.01221 0.00000 -0.01652 2.13470 A5 2.03399 -0.00106 -0.01366 0.00000 -0.01422 2.01978 A6 2.09033 0.00252 0.01951 0.00000 0.01867 2.10901 A7 2.10995 0.00309 -0.00570 0.00000 -0.00674 2.10321 A8 2.10558 -0.00341 -0.00612 0.00000 -0.00847 2.09710 A9 2.06177 -0.00119 0.00692 0.00000 0.00597 2.06774 A10 2.12576 -0.00048 0.00632 0.00000 0.00556 2.13133 A11 2.09865 0.00185 -0.01231 0.00000 -0.01345 2.08520 A12 2.05467 -0.00222 0.00258 0.00000 0.00148 2.05614 A13 2.15123 -0.00252 -0.01218 0.00000 -0.01641 2.13482 A14 2.03426 -0.00142 -0.01356 0.00000 -0.01424 2.02002 A15 2.08968 0.00275 0.01907 0.00000 0.01801 2.10770 A16 2.11319 0.00354 -0.00370 0.00000 -0.00447 2.10872 A17 2.09905 -0.00406 -0.00995 0.00000 -0.01226 2.08679 A18 2.06593 -0.00079 0.00948 0.00000 0.00884 2.07478 D1 -0.12773 -0.01030 -0.07527 0.00000 -0.07636 -0.20409 D2 -3.13622 -0.00057 0.00267 0.00000 0.00110 -3.13512 D3 3.10581 -0.00049 -0.02126 0.00000 -0.02179 3.08403 D4 0.09732 0.00924 0.05668 0.00000 0.05568 0.15299 D5 -3.10676 -0.00090 0.02079 0.00000 0.02158 -3.08519 D6 0.15342 0.01432 0.09047 0.00000 0.09184 0.24527 D7 -0.10237 -0.01121 -0.06057 0.00000 -0.06232 -0.16468 D8 -3.12537 0.00400 0.00912 0.00000 0.00795 -3.11742 D9 -0.13107 -0.01067 -0.07726 0.00000 -0.07844 -0.20951 D10 -3.13628 -0.00081 0.00257 0.00000 0.00082 -3.13546 D11 3.10999 -0.00025 -0.01876 0.00000 -0.01914 3.09085 D12 0.10478 0.00962 0.06108 0.00000 0.06012 0.16490 D13 -3.10489 -0.00110 0.02186 0.00000 0.02257 -3.08232 D14 0.14588 0.01316 0.08600 0.00000 0.08720 0.23308 D15 -0.10381 -0.01159 -0.06142 0.00000 -0.06315 -0.16696 D16 -3.13622 0.00267 0.00272 0.00000 0.00148 -3.13474 Item Value Threshold Converged? Maximum Force 0.029733 0.000450 NO RMS Force 0.008088 0.000300 NO Maximum Displacement 0.111033 0.001800 NO RMS Displacement 0.046993 0.001200 NO Predicted change in Energy=-1.582598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.990683 3.531247 0.930558 2 6 0 -6.258679 3.671908 0.600053 3 6 0 -7.137768 4.295792 1.389969 4 1 0 -8.161517 4.348246 1.119663 5 1 0 -6.791363 4.899865 2.217658 6 1 0 -6.585431 3.094729 -0.227384 7 1 0 -4.551789 4.067460 1.762327 8 1 0 -4.345381 2.982107 0.292832 9 6 0 -5.427864 1.685830 1.875513 10 6 0 -6.160216 2.353192 2.744694 11 6 0 -7.454423 2.616793 2.535827 12 1 0 -8.007662 3.201057 3.225366 13 1 0 -7.981903 2.102634 1.747664 14 1 0 -5.625814 2.842073 3.516694 15 1 0 -5.867102 1.152802 1.042020 16 1 0 -4.393624 1.541945 2.065548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317889 0.000000 3 C 2.324986 1.336411 0.000000 4 H 3.279853 2.085239 1.060132 0.000000 5 H 2.602343 2.099590 1.081652 1.840435 0.000000 6 H 2.018564 1.060451 2.088890 2.422785 3.046171 7 H 1.082586 2.102573 2.622608 3.677226 2.432265 8 H 1.060502 2.056920 3.275195 4.136771 3.655896 9 C 2.118875 2.502310 3.157756 3.890068 3.508021 10 C 2.459006 2.519561 2.562143 3.259781 2.676127 11 C 3.079470 2.508046 2.057255 2.345940 2.398604 12 H 3.804909 3.189500 2.307345 2.402852 2.319656 13 H 3.414088 2.597909 2.377068 2.338679 3.076163 14 H 2.750719 3.097731 2.987016 3.800540 2.698242 15 H 2.537230 2.587386 3.407939 3.934620 4.034460 16 H 2.366856 3.187922 3.945935 4.792394 4.128912 6 7 8 9 10 6 H 0.000000 7 H 3.006801 0.000000 8 H 2.302419 1.838481 0.000000 9 C 2.783367 2.540173 2.314516 0.000000 10 C 3.092561 2.547704 3.114609 1.318024 0.000000 11 C 2.935798 3.335869 3.851056 2.325865 1.337193 12 H 3.735710 3.851518 4.696807 3.282282 2.088774 13 H 2.614422 3.953029 4.014263 2.590982 2.091744 14 H 3.873348 2.394350 3.471658 2.017315 1.058572 15 H 2.428676 3.277823 2.494650 1.082478 2.103794 16 H 3.531670 2.548566 2.284495 1.061352 2.059176 11 12 13 14 15 11 C 0.000000 12 H 1.059670 0.000000 13 H 1.078794 1.841413 0.000000 14 H 2.087262 2.426302 3.037663 0.000000 15 H 2.625704 3.680265 2.423324 3.005972 0.000000 16 H 3.277949 4.142354 3.645706 2.305309 1.835804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461262 -1.434679 0.312036 2 6 0 0.594766 -1.043821 -0.372703 3 6 0 1.550776 -0.279188 0.163371 4 1 0 2.362422 0.060979 -0.427727 5 1 0 1.601582 -0.144628 1.235417 6 1 0 0.547932 -1.200790 -1.420426 7 1 0 -0.523910 -1.317401 1.386425 8 1 0 -1.217273 -1.996863 -0.174853 9 6 0 -1.518754 0.294161 -0.306394 10 6 0 -0.649800 1.016348 0.372245 11 6 0 0.492657 1.453748 -0.167715 12 1 0 1.199094 1.987311 0.414658 13 1 0 0.628674 1.405927 -1.236831 14 1 0 -0.805851 1.060077 1.418337 15 1 0 -1.453475 0.174429 -1.380248 16 1 0 -2.389492 -0.068458 0.180218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8142678 4.4215212 2.7484788 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 240.2487781883 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) = -231.565435134 A.U. after 14 cycles Convg = 0.6110D-08 -V/T = 1.9975 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045372631 -0.015762988 0.004963256 2 6 -0.002831214 0.041593490 -0.071692638 3 6 -0.028871810 -0.004948033 0.036358285 4 1 -0.008460857 0.012794446 -0.004718027 5 1 -0.004313477 0.005371393 -0.010879108 6 1 -0.010154793 -0.000886762 -0.011026593 7 1 0.000525942 -0.001512888 -0.009438746 8 1 0.013409841 0.006252138 -0.008682673 9 6 0.033597481 -0.015040813 -0.028240322 10 6 -0.001820878 -0.038471295 0.071550895 11 6 -0.032589784 0.029731693 -0.017105132 12 1 -0.012119685 -0.006902715 0.011729179 13 1 -0.004114760 -0.004735605 0.012331314 14 1 -0.000005460 0.005416986 0.015395321 15 1 0.004691613 -0.000578299 0.007657071 16 1 0.007685211 -0.012320750 0.001797917 ------------------------------------------------------------------- Cartesian Forces: Max 0.071692638 RMS 0.022594005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050603929 RMS 0.013228208 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.01923 0.01953 0.02014 0.02026 0.02087 Eigenvalues --- 0.02124 0.02337 0.02540 0.02657 0.02699 Eigenvalues --- 0.02717 0.02810 0.03191 0.03850 0.10329 Eigenvalues --- 0.12146 0.12967 0.13522 0.13922 0.14595 Eigenvalues --- 0.15588 0.15945 0.15984 0.16092 0.16147 Eigenvalues --- 0.16990 0.31754 0.32287 0.32711 0.33079 Eigenvalues --- 0.33598 0.34082 0.34163 0.34891 0.35458 Eigenvalues --- 0.35608 0.41517 0.41960 0.44758 0.61625 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76830164D-02. Quartic linear search produced a step of 0.46349. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.04864920 RMS(Int)= 0.00296064 Iteration 2 RMS(Cart)= 0.00386439 RMS(Int)= 0.00105158 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00105154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105154 Iteration 1 RMS(Cart)= 0.00004752 RMS(Int)= 0.00012356 Iteration 2 RMS(Cart)= 0.00003332 RMS(Int)= 0.00013591 Iteration 3 RMS(Cart)= 0.00002337 RMS(Int)= 0.00015661 Iteration 4 RMS(Cart)= 0.00001639 RMS(Int)= 0.00017504 Iteration 5 RMS(Cart)= 0.00001149 RMS(Int)= 0.00018929 Iteration 6 RMS(Cart)= 0.00000806 RMS(Int)= 0.00019980 Iteration 7 RMS(Cart)= 0.00000565 RMS(Int)= 0.00020737 Iteration 8 RMS(Cart)= 0.00000397 RMS(Int)= 0.00021276 Iteration 9 RMS(Cart)= 0.00000278 RMS(Int)= 0.00021658 Iteration 10 RMS(Cart)= 0.00000195 RMS(Int)= 0.00021928 Iteration 11 RMS(Cart)= 0.00000137 RMS(Int)= 0.00022118 Iteration 12 RMS(Cart)= 0.00000096 RMS(Int)= 0.00022251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49045 0.05045 -0.02241 0.07690 0.05442 2.54487 R2 2.04579 -0.00741 0.00316 -0.01397 -0.01044 2.03535 R3 2.00406 0.00874 -0.00396 0.01187 0.00826 2.01232 R4 4.00409 -0.01129 0.00000 0.00000 0.00000 4.00409 R5 4.64685 0.01416 0.03882 0.10463 0.14367 4.79052 R6 5.19811 0.01640 0.04148 0.13847 0.18008 5.37818 R7 4.79467 -0.00329 -0.02316 -0.03080 -0.05476 4.73991 R8 4.47271 0.00030 0.02495 0.06334 0.08765 4.56036 R9 2.52545 0.04103 -0.01678 0.06317 0.04585 2.57130 R10 2.00396 0.00566 -0.00500 0.01393 0.00888 2.01284 R11 4.72868 0.01147 0.03144 0.08389 0.11553 4.84421 R12 4.76128 0.01194 0.10146 0.12996 0.23030 4.99158 R13 4.73952 0.01552 0.05002 0.10040 0.15010 4.88962 R14 4.90934 0.01179 0.02339 0.09258 0.11758 5.02692 R15 4.88945 0.00520 0.00216 0.04729 0.04995 4.93940 R16 2.00336 0.00898 -0.00379 0.01149 0.00839 2.01174 R17 2.04403 -0.00660 0.00264 -0.01553 -0.01262 2.03141 R18 4.84175 0.01199 0.03971 0.07269 0.11217 4.95392 R19 3.88765 -0.01328 0.00000 0.00000 0.00000 3.88765 R20 4.36025 0.00475 0.03588 0.09640 0.13077 4.49102 R21 4.49201 -0.00513 -0.03214 -0.00183 -0.03544 4.45657 R22 4.43318 0.00214 0.03152 0.07469 0.10489 4.53807 R23 5.05715 0.00853 0.01626 0.06566 0.08339 5.14053 R24 4.53270 -0.00522 -0.03170 -0.00097 -0.03403 4.49867 R25 5.25980 0.01482 0.03793 0.12694 0.16499 5.42479 R26 4.80023 -0.00413 -0.02616 -0.03836 -0.06552 4.73472 R27 4.81446 0.00675 0.00518 0.05895 0.06479 4.87926 R28 4.37380 0.00345 0.03073 0.08816 0.11813 4.49193 R29 2.49070 0.05060 -0.02234 0.07696 0.05456 2.54527 R30 2.04559 -0.00713 0.00315 -0.01354 -0.01007 2.03552 R31 2.00566 0.00935 -0.00368 0.01230 0.00893 2.01459 R32 2.52693 0.04052 -0.01648 0.06250 0.04556 2.57249 R33 2.00041 0.00629 -0.00560 0.01553 0.00987 2.01028 R34 2.00249 0.00800 -0.00395 0.01009 0.00690 2.00939 R35 2.03862 -0.00557 0.00170 -0.01301 -0.01102 2.02760 A1 2.12926 -0.00392 0.00222 -0.01241 -0.01165 2.11760 A2 2.08278 0.00719 -0.00656 0.02364 0.01620 2.09899 A3 2.06214 -0.00439 0.00180 -0.01760 -0.01662 2.04552 A4 2.13470 -0.00033 -0.00766 0.01032 0.00015 2.13485 A5 2.01978 0.00094 -0.00659 0.00226 -0.00480 2.01497 A6 2.10901 -0.00106 0.00866 -0.01923 -0.01113 2.09788 A7 2.10321 0.00585 -0.00312 0.01744 0.01213 2.11534 A8 2.09710 -0.00517 -0.00393 -0.01340 -0.02046 2.07664 A9 2.06774 -0.00303 0.00277 -0.01785 -0.01694 2.05080 A10 2.13133 -0.00388 0.00258 -0.01293 -0.01184 2.11949 A11 2.08520 0.00668 -0.00623 0.02162 0.01434 2.09955 A12 2.05614 -0.00408 0.00068 -0.01590 -0.01623 2.03991 A13 2.13482 -0.00030 -0.00761 0.00960 -0.00043 2.13439 A14 2.02002 0.00061 -0.00660 0.00134 -0.00580 2.01422 A15 2.10770 -0.00076 0.00835 -0.01769 -0.01001 2.09769 A16 2.10872 0.00574 -0.00207 0.01723 0.01315 2.12187 A17 2.08679 -0.00478 -0.00568 -0.01056 -0.01923 2.06756 A18 2.07478 -0.00302 0.00410 -0.01903 -0.01646 2.05832 D1 -0.20409 -0.00278 -0.03539 -0.03985 -0.07489 -0.27897 D2 -3.13512 -0.00033 0.00051 -0.00240 -0.00247 -3.13759 D3 3.08403 0.00671 -0.01010 0.01300 0.00388 3.08791 D4 0.15299 0.00916 0.02581 0.05045 0.07629 0.22929 D5 -3.08519 -0.00716 0.01000 -0.02110 -0.01208 -3.09726 D6 0.24527 0.00770 0.04257 0.06619 0.10812 0.35339 D7 -0.16468 -0.00950 -0.02888 -0.05767 -0.08700 -0.25169 D8 -3.11742 0.00537 0.00368 0.02962 0.03320 -3.08422 D9 -0.20951 -0.00316 -0.03636 -0.04171 -0.07763 -0.28714 D10 -3.13546 -0.00072 0.00038 -0.00464 -0.00486 -3.14031 D11 3.09085 0.00681 -0.00887 0.01366 0.00569 3.09654 D12 0.16490 0.00925 0.02787 0.05073 0.07847 0.24336 D13 -3.08232 -0.00754 0.01046 -0.02475 -0.01547 -3.09778 D14 0.23308 0.00655 0.04042 0.05971 0.09949 0.33257 D15 -0.16696 -0.00993 -0.02927 -0.06113 -0.09103 -0.25799 D16 -3.13474 0.00416 0.00069 0.02333 0.02392 -3.11083 Item Value Threshold Converged? Maximum Force 0.047473 0.000450 NO RMS Force 0.012839 0.000300 NO Maximum Displacement 0.128814 0.001800 NO RMS Displacement 0.048798 0.001200 NO Predicted change in Energy=-2.878261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.971414 3.517156 0.905100 2 6 0 -6.256145 3.702910 0.546585 3 6 0 -7.165622 4.284755 1.374683 4 1 0 -8.185940 4.386749 1.088579 5 1 0 -6.814730 4.894249 2.187679 6 1 0 -6.582561 3.138286 -0.295550 7 1 0 -4.543617 4.037653 1.745417 8 1 0 -4.298862 3.014253 0.250335 9 6 0 -5.404764 1.688906 1.884560 10 6 0 -6.163535 2.324568 2.797976 11 6 0 -7.468496 2.637134 2.568800 12 1 0 -8.046027 3.173882 3.282254 13 1 0 -7.990319 2.114777 1.790281 14 1 0 -5.627923 2.805358 3.581314 15 1 0 -5.846387 1.170919 1.049748 16 1 0 -4.374875 1.496126 2.081240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346689 0.000000 3 C 2.371553 1.360675 0.000000 4 H 3.335122 2.117900 1.064569 0.000000 5 H 2.634238 2.103448 1.074975 1.829151 0.000000 6 H 2.044724 1.065148 2.108086 2.458719 3.050202 7 H 1.077061 2.117075 2.659589 3.717503 2.467247 8 H 1.064872 2.095941 3.331162 4.206634 3.690159 9 C 2.118875 2.563443 3.177897 3.955615 3.514842 10 C 2.535034 2.641432 2.621502 3.356300 2.720253 11 C 3.126941 2.587475 2.057256 2.401444 2.380595 12 H 3.901531 3.311711 2.376548 2.510544 2.381984 13 H 3.444415 2.660132 2.358315 2.385898 3.043911 14 H 2.846012 3.226429 3.069586 3.906146 2.777444 15 H 2.508252 2.613820 3.397343 3.977007 4.011952 16 H 2.413240 3.280890 4.007984 4.885212 4.184669 6 7 8 9 10 6 H 0.000000 7 H 3.021870 0.000000 8 H 2.351309 1.828256 0.000000 9 C 2.870677 2.505504 2.377026 0.000000 10 C 3.226084 2.581991 3.231585 1.346897 0.000000 11 C 3.039825 3.345794 3.945134 2.371986 1.361302 12 H 3.865705 3.921077 4.822785 3.336911 2.121234 13 H 2.716623 3.947052 4.099675 2.622089 2.096807 14 H 4.006526 2.462679 3.592417 2.043341 1.063794 15 H 2.494456 3.224799 2.536095 1.077149 2.118440 16 H 3.635890 2.569165 2.379643 1.066075 2.097458 11 12 13 14 15 11 C 0.000000 12 H 1.063323 0.000000 13 H 1.072962 1.830517 0.000000 14 H 2.107415 2.464239 3.043948 0.000000 15 H 2.662432 3.719457 2.456766 3.021249 0.000000 16 H 3.333182 4.211253 3.679513 2.352539 1.826220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349983 -1.486856 0.329368 2 6 0 0.728119 -1.044879 -0.345854 3 6 0 1.580587 -0.118649 0.170703 4 1 0 2.405057 0.247804 -0.394336 5 1 0 1.600243 0.035213 1.234428 6 1 0 0.729551 -1.250421 -1.390981 7 1 0 -0.450892 -1.327151 1.389732 8 1 0 -1.022564 -2.175991 -0.125254 9 6 0 -1.548297 0.133565 -0.324783 10 6 0 -0.778197 1.011694 0.346013 11 6 0 0.375652 1.512730 -0.174313 12 1 0 0.995207 2.175079 0.380757 13 1 0 0.526068 1.454079 -1.235058 14 1 0 -0.968235 1.080575 1.390426 15 1 0 -1.437395 -0.014853 -1.385879 16 1 0 -2.424327 -0.269966 0.129366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6671450 4.2663555 2.6312386 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 236.4643014604 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) = -231.594002832 A.U. after 14 cycles Convg = 0.2926D-08 -V/T = 1.9994 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013949167 -0.013432494 0.002884730 2 6 0.004447298 0.026732044 -0.040036954 3 6 -0.009672756 -0.012218391 0.023653463 4 1 -0.004831215 0.007688388 -0.003814070 5 1 -0.002835390 0.007515618 -0.006180162 6 1 -0.007739147 0.001971918 -0.009320295 7 1 0.001463218 0.001318428 -0.006189923 8 1 0.007906430 0.004891502 -0.006373757 9 6 0.014373743 0.001848801 -0.011271857 10 6 0.000265871 -0.027770903 0.037731244 11 6 -0.009015052 0.020675362 -0.017811637 12 1 -0.007027487 -0.004454379 0.008300068 13 1 -0.006130082 -0.006518328 0.008380253 14 1 -0.001478676 0.001885450 0.013108661 15 1 0.002277449 -0.002410787 0.004824166 16 1 0.004046630 -0.007722229 0.002116070 ------------------------------------------------------------------- Cartesian Forces: Max 0.040036954 RMS 0.012894926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019373951 RMS 0.006364890 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.93D-01 RLast= 5.88D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.631 Quartic linear search produced a step of 1.03487. Iteration 1 RMS(Cart)= 0.04993174 RMS(Int)= 0.00376292 Iteration 2 RMS(Cart)= 0.00465481 RMS(Int)= 0.00185489 Iteration 3 RMS(Cart)= 0.00001870 RMS(Int)= 0.00185484 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00185484 Iteration 1 RMS(Cart)= 0.00007057 RMS(Int)= 0.00018588 Iteration 2 RMS(Cart)= 0.00004932 RMS(Int)= 0.00020454 Iteration 3 RMS(Cart)= 0.00003447 RMS(Int)= 0.00023568 Iteration 4 RMS(Cart)= 0.00002410 RMS(Int)= 0.00026327 Iteration 5 RMS(Cart)= 0.00001685 RMS(Int)= 0.00028454 Iteration 6 RMS(Cart)= 0.00001178 RMS(Int)= 0.00030015 Iteration 7 RMS(Cart)= 0.00000824 RMS(Int)= 0.00031137 Iteration 8 RMS(Cart)= 0.00000576 RMS(Int)= 0.00031933 Iteration 9 RMS(Cart)= 0.00000403 RMS(Int)= 0.00032495 Iteration 10 RMS(Cart)= 0.00000282 RMS(Int)= 0.00032890 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00033167 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00033361 Iteration 13 RMS(Cart)= 0.00000097 RMS(Int)= 0.00033497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.01937 0.05632 0.00000 0.05568 2.60055 R2 2.03535 -0.00287 -0.01080 0.00000 -0.01032 2.02503 R3 2.01232 0.00504 0.00855 0.00000 0.00961 2.02193 R4 4.00409 -0.00721 0.00000 0.00000 0.00000 4.00410 R5 4.79052 0.00651 0.14868 0.00000 0.14901 4.93953 R6 5.37818 0.01214 0.18636 0.00000 0.18647 5.56465 R7 4.73991 -0.00295 -0.05667 0.00000 -0.05779 4.68212 R8 4.56036 0.00131 0.09071 0.00000 0.08888 4.64924 R9 2.57130 0.01844 0.04745 0.00000 0.04624 2.61755 R10 2.01284 0.00358 0.00919 0.00000 0.00915 2.02199 R11 4.84421 0.00496 0.11955 0.00000 0.11976 4.96397 R12 4.99158 0.00898 0.23833 0.00000 0.23785 5.22944 R13 4.88962 0.00615 0.15533 0.00000 0.15512 5.04474 R14 5.02692 0.00756 0.12168 0.00000 0.12429 5.15121 R15 4.93940 0.00314 0.05170 0.00000 0.05317 4.99257 R16 2.01174 0.00593 0.00868 0.00000 0.01004 2.02179 R17 2.03141 -0.00214 -0.01306 0.00000 -0.01261 2.01880 R18 4.95392 0.00423 0.11608 0.00000 0.11589 5.06981 R19 3.88765 -0.00913 0.00000 0.00000 0.00000 3.88765 R20 4.49102 0.00262 0.13533 0.00000 0.13252 4.62354 R21 4.45657 -0.00109 -0.03667 0.00000 -0.03912 4.41745 R22 4.53807 0.00089 0.10855 0.00000 0.10611 4.64418 R23 5.14053 0.00520 0.08629 0.00000 0.08872 5.22926 R24 4.49867 -0.00138 -0.03522 0.00000 -0.03747 4.46120 R25 5.42479 0.01115 0.17074 0.00000 0.17081 5.59560 R26 4.73472 -0.00333 -0.06780 0.00000 -0.06941 4.66530 R27 4.87926 0.00426 0.06705 0.00000 0.06877 4.94803 R28 4.49193 0.00344 0.12225 0.00000 0.12012 4.61204 R29 2.54527 0.01919 0.05646 0.00000 0.05575 2.60102 R30 2.03552 -0.00269 -0.01042 0.00000 -0.01015 2.02537 R31 2.01459 0.00507 0.00924 0.00000 0.01018 2.02477 R32 2.57249 0.01825 0.04715 0.00000 0.04612 2.61861 R33 2.01028 0.00414 0.01021 0.00000 0.01016 2.02044 R34 2.00939 0.00582 0.00714 0.00000 0.00870 2.01809 R35 2.02760 -0.00142 -0.01140 0.00000 -0.01089 2.01672 A1 2.11760 -0.00208 -0.01206 0.00000 -0.01465 2.10295 A2 2.09899 0.00264 0.01677 0.00000 0.01509 2.11408 A3 2.04552 -0.00206 -0.01720 0.00000 -0.01838 2.02714 A4 2.13485 -0.00202 0.00015 0.00000 -0.00260 2.13225 A5 2.01497 0.00240 -0.00497 0.00000 -0.00587 2.00911 A6 2.09788 -0.00087 -0.01152 0.00000 -0.01227 2.08561 A7 2.11534 0.00042 0.01255 0.00000 0.00824 2.12358 A8 2.07664 -0.00118 -0.02118 0.00000 -0.02651 2.05014 A9 2.05080 -0.00204 -0.01753 0.00000 -0.02094 2.02986 A10 2.11949 -0.00204 -0.01225 0.00000 -0.01485 2.10464 A11 2.09955 0.00219 0.01484 0.00000 0.01296 2.11250 A12 2.03991 -0.00174 -0.01679 0.00000 -0.01829 2.02162 A13 2.13439 -0.00195 -0.00045 0.00000 -0.00303 2.13136 A14 2.01422 0.00220 -0.00601 0.00000 -0.00698 2.00724 A15 2.09769 -0.00075 -0.01036 0.00000 -0.01125 2.08644 A16 2.12187 0.00019 0.01361 0.00000 0.00951 2.13138 A17 2.06756 -0.00060 -0.01991 0.00000 -0.02499 2.04257 A18 2.05832 -0.00220 -0.01703 0.00000 -0.01991 2.03841 D1 -0.27897 -0.00428 -0.07750 0.00000 -0.07631 -0.35528 D2 -3.13759 -0.00227 -0.00256 0.00000 -0.00302 -3.14061 D3 3.08791 0.00386 0.00401 0.00000 0.00627 3.09418 D4 0.22929 0.00588 0.07895 0.00000 0.07956 0.30885 D5 -3.09726 -0.00467 -0.01250 0.00000 -0.01467 -3.11194 D6 0.35339 0.00612 0.11189 0.00000 0.10987 0.46326 D7 -0.25169 -0.00628 -0.09004 0.00000 -0.08997 -0.34165 D8 -3.08422 0.00451 0.03435 0.00000 0.03458 -3.04964 D9 -0.28714 -0.00441 -0.08034 0.00000 -0.07887 -0.36600 D10 -3.14031 -0.00241 -0.00503 0.00000 -0.00536 3.13751 D11 3.09654 0.00364 0.00589 0.00000 0.00794 3.10448 D12 0.24336 0.00564 0.08120 0.00000 0.08145 0.32481 D13 -3.09778 -0.00499 -0.01601 0.00000 -0.01855 -3.11634 D14 0.33257 0.00577 0.10296 0.00000 0.10107 0.43364 D15 -0.25799 -0.00663 -0.09421 0.00000 -0.09451 -0.35251 D16 -3.11083 0.00414 0.02475 0.00000 0.02511 -3.08572 Item Value Threshold Converged? Maximum Force 0.017071 0.000450 NO RMS Force 0.005908 0.000300 NO Maximum Displacement 0.132195 0.001800 NO RMS Displacement 0.050275 0.001200 NO Predicted change in Energy=-1.342201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.953077 3.502257 0.878208 2 6 0 -6.253103 3.736292 0.492259 3 6 0 -7.194267 4.270484 1.356828 4 1 0 -8.209554 4.424328 1.056538 5 1 0 -6.837830 4.886242 2.153739 6 1 0 -6.578314 3.185508 -0.365504 7 1 0 -4.538638 4.007681 1.727389 8 1 0 -4.250784 3.049225 0.210108 9 6 0 -5.381841 1.693434 1.895045 10 6 0 -6.167559 2.293939 2.852394 11 6 0 -7.480844 2.659855 2.604245 12 1 0 -8.083404 3.146213 3.339669 13 1 0 -7.995756 2.127466 1.835907 14 1 0 -5.630231 2.765204 3.647576 15 1 0 -5.827907 1.191297 1.059825 16 1 0 -4.358111 1.448255 2.094775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376154 0.000000 3 C 2.417061 1.385146 0.000000 4 H 3.389198 2.149303 1.069883 0.000000 5 H 2.663585 2.103522 1.068303 1.816271 0.000000 6 H 2.070881 1.069992 2.126735 2.493557 3.050644 7 H 1.071598 2.130397 2.694206 3.754898 2.497985 8 H 1.069959 2.135639 3.386817 4.275420 3.720906 9 C 2.118876 2.626819 3.196209 4.019557 3.518643 10 C 2.613888 2.767298 2.682830 3.454475 2.767204 11 C 3.174657 2.669560 2.057256 2.457597 2.360767 12 H 3.998062 3.435977 2.446673 2.619576 2.446545 13 H 3.473490 2.725904 2.337612 2.434893 3.008763 14 H 2.944687 3.359614 3.155884 4.014857 2.861581 15 H 2.477670 2.641954 3.381796 4.015563 3.983618 16 H 2.460273 3.375525 4.068578 4.976802 4.239368 6 7 8 9 10 6 H 0.000000 7 H 3.035861 0.000000 8 H 2.401520 1.817592 0.000000 9 C 2.961067 2.468773 2.440589 0.000000 10 C 3.364296 2.618384 3.350546 1.376400 0.000000 11 C 3.148060 3.352922 4.039404 2.417177 1.385708 12 H 3.999393 3.988350 4.948993 3.390567 2.152735 13 H 2.823970 3.936833 4.185413 2.650364 2.098395 14 H 4.144916 2.534253 3.714798 2.069239 1.069171 15 H 2.563504 3.168576 2.580937 1.071779 2.131780 16 H 3.741701 2.591954 2.475196 1.071461 2.136182 11 12 13 14 15 11 C 0.000000 12 H 1.067928 0.000000 13 H 1.067200 1.818469 0.000000 14 H 2.127065 2.501606 3.047058 0.000000 15 H 2.697053 3.755882 2.485615 3.035245 0.000000 16 H 3.388066 4.279092 3.709555 2.400799 1.815888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356817 -1.507596 0.341363 2 6 0 1.189235 -0.631716 -0.317206 3 6 0 1.462071 0.635251 0.171655 4 1 0 2.089214 1.319612 -0.360314 5 1 0 1.389655 0.782164 1.227327 6 1 0 1.333686 -0.837502 -1.357239 7 1 0 0.151349 -1.381516 1.385493 8 1 0 0.123460 -2.466191 -0.072705 9 6 0 -1.437395 -0.608965 -0.339006 10 6 0 -1.216171 0.579888 0.318387 11 6 0 -0.350997 1.543980 -0.173739 12 1 0 -0.162046 2.456649 0.347608 13 1 0 -0.175169 1.545990 -1.226354 14 1 0 -1.461251 0.573289 1.359069 15 1 0 -1.226019 -0.700921 -1.385702 16 1 0 -2.084231 -1.356620 0.074086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448286 4.1039439 2.5172835 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 232.8183169535 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) = -231.608348225 A.U. after 14 cycles Convg = 0.2729D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010722482 -0.008588725 0.000648468 2 6 0.009158202 0.009673426 -0.013206171 3 6 0.006666283 -0.014138411 0.012369521 4 1 -0.001218962 0.002377815 -0.002900030 5 1 -0.001384422 0.009959706 -0.001206204 6 1 -0.005373599 0.004633959 -0.007366821 7 1 0.002532838 0.004208446 -0.002892726 8 1 0.002209540 0.003351268 -0.004110847 9 6 -0.001804898 0.012461706 0.003244681 10 6 0.003748235 -0.014498594 0.008932093 11 6 0.009217457 0.009520493 -0.017738437 12 1 -0.001809500 -0.001762389 0.004780830 13 1 -0.008460426 -0.008333342 0.004333885 14 1 -0.002962233 -0.001429655 0.010647269 15 1 -0.000189649 -0.004413184 0.001874308 16 1 0.000393618 -0.003022520 0.002590180 ------------------------------------------------------------------- Cartesian Forces: Max 0.017738437 RMS 0.007277556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008439517 RMS 0.003330743 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.01782 0.01954 0.01983 0.02048 0.02120 Eigenvalues --- 0.02146 0.02356 0.02605 0.02726 0.02777 Eigenvalues --- 0.02862 0.02940 0.03228 0.03928 0.10249 Eigenvalues --- 0.10320 0.12885 0.13476 0.13909 0.14744 Eigenvalues --- 0.14882 0.15364 0.15622 0.15931 0.16021 Eigenvalues --- 0.17071 0.32237 0.32676 0.32800 0.33033 Eigenvalues --- 0.33252 0.33396 0.33639 0.34409 0.35313 Eigenvalues --- 0.35722 0.41271 0.43084 0.44779 0.56533 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19128164D-02. Quartic linear search produced a step of 0.56155. Iteration 1 RMS(Cart)= 0.06592441 RMS(Int)= 0.01450304 Iteration 2 RMS(Cart)= 0.01508265 RMS(Int)= 0.00203803 Iteration 3 RMS(Cart)= 0.00012660 RMS(Int)= 0.00203267 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00203267 Iteration 1 RMS(Cart)= 0.00009478 RMS(Int)= 0.00024801 Iteration 2 RMS(Cart)= 0.00006655 RMS(Int)= 0.00027272 Iteration 3 RMS(Cart)= 0.00004672 RMS(Int)= 0.00031430 Iteration 4 RMS(Cart)= 0.00003280 RMS(Int)= 0.00035140 Iteration 5 RMS(Cart)= 0.00002303 RMS(Int)= 0.00038019 Iteration 6 RMS(Cart)= 0.00001617 RMS(Int)= 0.00040146 Iteration 7 RMS(Cart)= 0.00001135 RMS(Int)= 0.00041682 Iteration 8 RMS(Cart)= 0.00000797 RMS(Int)= 0.00042779 Iteration 9 RMS(Cart)= 0.00000560 RMS(Int)= 0.00043558 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00044109 Iteration 11 RMS(Cart)= 0.00000276 RMS(Int)= 0.00044497 Iteration 12 RMS(Cart)= 0.00000194 RMS(Int)= 0.00044770 Iteration 13 RMS(Cart)= 0.00000136 RMS(Int)= 0.00044963 Iteration 14 RMS(Cart)= 0.00000096 RMS(Int)= 0.00045098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60055 -0.00631 0.03127 -0.03364 -0.00215 2.59840 R2 2.02503 0.00121 -0.00580 0.00402 -0.00112 2.02391 R3 2.02193 0.00105 0.00540 -0.00171 0.00448 2.02641 R4 4.00410 -0.00294 0.00000 0.00000 0.00001 4.00410 R5 4.93953 -0.00010 0.08368 0.05438 0.13786 5.07740 R6 5.56465 0.00844 0.10471 0.20059 0.30421 5.86886 R7 4.68212 -0.00178 -0.03245 -0.00983 -0.04411 4.63801 R8 4.64924 0.00192 0.04991 0.06774 0.11648 4.76572 R9 2.61755 0.00084 0.02597 -0.01115 0.01648 2.63403 R10 2.02199 0.00137 0.00514 0.00370 0.00946 2.03146 R11 4.96397 -0.00050 0.06725 0.05315 0.12001 5.08398 R12 5.22944 0.00626 0.13357 0.05932 0.19283 5.42227 R13 5.04474 -0.00213 0.08711 -0.02843 0.05661 5.10135 R14 5.15121 0.00308 0.06980 0.07731 0.14678 5.29799 R15 4.99257 0.00100 0.02986 0.10126 0.13299 5.12556 R16 2.02179 0.00252 0.00564 0.00192 0.00725 2.02903 R17 2.01880 0.00243 -0.00708 0.00956 0.00342 2.02222 R18 5.06981 -0.00246 0.06508 -0.03138 0.03145 5.10126 R19 3.88765 -0.00501 0.00000 0.00000 -0.00001 3.88764 R20 4.62354 0.00045 0.07442 0.02017 0.09510 4.71864 R21 4.41745 0.00363 -0.02197 0.19256 0.16864 4.58609 R22 4.64418 -0.00038 0.05959 0.00700 0.06712 4.71130 R23 5.22926 0.00169 0.04982 0.04702 0.09648 5.32573 R24 4.46120 0.00304 -0.02104 0.16836 0.14581 4.60701 R25 5.59560 0.00795 0.09592 0.19460 0.28937 5.88497 R26 4.66530 -0.00172 -0.03898 -0.00018 -0.04114 4.62416 R27 4.94803 0.00168 0.03862 0.11421 0.15446 5.10249 R28 4.61204 0.00310 0.06745 0.08748 0.15352 4.76556 R29 2.60102 -0.00653 0.03131 -0.03402 -0.00272 2.59830 R30 2.02537 0.00141 -0.00570 0.00463 -0.00055 2.02482 R31 2.02477 0.00056 0.00572 -0.00331 0.00306 2.02782 R32 2.61861 0.00041 0.02590 -0.01233 0.01522 2.63383 R33 2.02044 0.00180 0.00571 0.00478 0.01106 2.03150 R34 2.01809 0.00326 0.00489 0.00462 0.00921 2.02730 R35 2.01672 0.00263 -0.00611 0.00943 0.00447 2.02118 A1 2.10295 -0.00025 -0.00823 -0.00863 -0.02115 2.08179 A2 2.11408 -0.00152 0.00848 -0.01591 -0.01083 2.10325 A3 2.02714 -0.00001 -0.01032 -0.00064 -0.01400 2.01314 A4 2.13225 -0.00450 -0.00146 -0.03199 -0.03537 2.09687 A5 2.00911 0.00402 -0.00329 0.03644 0.03348 2.04259 A6 2.08561 -0.00019 -0.00689 0.00350 -0.00325 2.08236 A7 2.12358 -0.00450 0.00463 -0.03784 -0.03742 2.08617 A8 2.05014 0.00351 -0.01488 0.02014 0.00013 2.05026 A9 2.02986 -0.00140 -0.01176 -0.01583 -0.03294 1.99692 A10 2.10464 -0.00038 -0.00834 -0.00926 -0.02140 2.08324 A11 2.11250 -0.00171 0.00728 -0.01520 -0.01065 2.10185 A12 2.02162 0.00032 -0.01027 0.00257 -0.01014 2.01148 A13 2.13136 -0.00446 -0.00170 -0.03097 -0.03483 2.09653 A14 2.00724 0.00403 -0.00392 0.03717 0.03363 2.04087 A15 2.08644 -0.00024 -0.00632 0.00296 -0.00305 2.08339 A16 2.13138 -0.00488 0.00534 -0.04242 -0.04193 2.08946 A17 2.04257 0.00419 -0.01403 0.02369 0.00368 2.04625 A18 2.03841 -0.00174 -0.01118 -0.01989 -0.03716 2.00124 D1 -0.35528 -0.00577 -0.04285 -0.06207 -0.10451 -0.45979 D2 -3.14061 -0.00383 -0.00170 -0.08801 -0.08925 3.05333 D3 3.09418 0.00105 0.00352 0.03480 0.03874 3.13291 D4 0.30885 0.00300 0.04468 0.00886 0.05400 0.36285 D5 -3.11194 -0.00180 -0.00824 -0.03156 -0.03849 3.13275 D6 0.46326 0.00460 0.06170 0.05821 0.11972 0.58298 D7 -0.34165 -0.00307 -0.05052 0.00147 -0.04711 -0.38877 D8 -3.04964 0.00334 0.01942 0.09123 0.11110 -2.93855 D9 -0.36600 -0.00564 -0.04429 -0.05487 -0.09856 -0.46457 D10 3.13751 -0.00370 -0.00301 -0.08390 -0.08620 3.05131 D11 3.10448 0.00068 0.00446 0.02333 0.02810 3.13258 D12 0.32481 0.00261 0.04574 -0.00571 0.04046 0.36527 D13 -3.11634 -0.00197 -0.01042 -0.03728 -0.04615 3.12070 D14 0.43364 0.00498 0.05676 0.07264 0.12946 0.56310 D15 -0.35251 -0.00320 -0.05307 -0.00064 -0.05173 -0.40424 D16 -3.08572 0.00375 0.01410 0.10929 0.12388 -2.96184 Item Value Threshold Converged? Maximum Force 0.008493 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.188264 0.001800 NO RMS Displacement 0.078172 0.001200 NO Predicted change in Energy=-8.926653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.969811 3.473648 0.821225 2 6 0 -6.261028 3.764178 0.448377 3 6 0 -7.159586 4.279914 1.380835 4 1 0 -8.163176 4.510928 1.077008 5 1 0 -6.767741 4.924536 2.139819 6 1 0 -6.638371 3.272332 -0.429874 7 1 0 -4.529685 4.003397 1.641412 8 1 0 -4.275927 3.069255 0.110675 9 6 0 -5.357215 1.720951 1.947112 10 6 0 -6.179134 2.275292 2.899831 11 6 0 -7.485343 2.635235 2.572979 12 1 0 -8.127154 3.049418 3.326261 13 1 0 -7.986192 2.043978 1.835731 14 1 0 -5.702249 2.733795 3.747201 15 1 0 -5.790494 1.181189 1.129179 16 1 0 -4.348111 1.449638 2.191231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375014 0.000000 3 C 2.399654 1.393868 0.000000 4 H 3.367336 2.137985 1.073719 0.000000 5 H 2.660135 2.112857 1.070110 1.802187 0.000000 6 H 2.095201 1.075000 2.136715 2.475852 3.057750 7 H 1.071005 2.116154 2.657206 3.711927 2.470992 8 H 1.072329 2.130161 3.375572 4.257102 3.710610 9 C 2.118879 2.690327 3.180802 4.051478 3.505663 10 C 2.686843 2.869340 2.699471 3.501025 2.818257 11 C 3.177967 2.699516 2.057253 2.493112 2.437925 12 H 4.052652 3.503644 2.496996 2.682620 2.602252 13 H 3.488800 2.803574 2.426853 2.587050 3.142404 14 H 3.105669 3.500880 3.180251 4.042808 2.918612 15 H 2.454328 2.712328 3.397034 4.088949 3.998632 16 H 2.521913 3.471871 4.070822 5.016743 4.234639 6 7 8 9 10 6 H 0.000000 7 H 3.044871 0.000000 8 H 2.431989 1.811124 0.000000 9 C 3.114194 2.447002 2.521827 0.000000 10 C 3.505983 2.700120 3.468713 1.374961 0.000000 11 C 3.184395 3.387565 4.068373 2.399282 1.393762 12 H 4.046568 4.085410 5.017204 3.367408 2.139134 13 H 2.908339 3.978005 4.218183 2.651088 2.109804 14 H 4.314429 2.724178 3.920618 2.094092 1.075025 15 H 2.742703 3.133190 2.626034 1.071489 2.117384 16 H 3.929083 2.618579 2.637629 1.073078 2.129898 11 12 13 14 15 11 C 0.000000 12 H 1.072802 0.000000 13 H 1.069565 1.803458 0.000000 14 H 2.137273 2.481325 3.057116 0.000000 15 H 2.659196 3.711796 2.462663 3.045064 0.000000 16 H 3.375440 4.257788 3.703411 2.429772 1.811212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999933 -1.204455 0.292309 2 6 0 1.400467 -0.035914 -0.311636 3 6 0 1.021475 1.194113 0.223401 4 1 0 1.346583 2.100546 -0.251527 5 1 0 0.926554 1.261556 1.287158 6 1 0 1.687287 -0.093948 -1.346040 7 1 0 0.784723 -1.204765 1.341469 8 1 0 1.281474 -2.153989 -0.118799 9 6 0 -1.036381 -1.175771 -0.292715 10 6 0 -1.399779 0.003883 0.312988 11 6 0 -0.986436 1.221995 -0.223598 12 1 0 -1.289736 2.139046 0.243231 13 1 0 -0.876967 1.276981 -1.286124 14 1 0 -1.681350 -0.047368 1.349217 15 1 0 -0.829263 -1.184540 -1.343959 16 1 0 -1.344977 -2.116625 0.120877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6030060 3.9431581 2.4625410 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 231.2899421658 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) = -231.617215634 A.U. after 13 cycles Convg = 0.6073D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003537743 0.001015357 -0.003049953 2 6 0.005723680 -0.002079957 -0.001553037 3 6 -0.003983026 -0.012450903 0.006057851 4 1 -0.001265038 -0.000267373 -0.000109221 5 1 -0.000352008 0.002780731 0.002616149 6 1 -0.002227554 0.004615624 -0.002561945 7 1 0.002475227 0.002093080 -0.000769350 8 1 0.000915907 -0.001608949 -0.000587277 9 6 -0.001013323 0.000559409 0.004399287 10 6 0.005486054 -0.002391675 -0.001463579 11 6 0.004077233 0.013011168 -0.006717228 12 1 -0.000868343 0.001457001 0.000843754 13 1 -0.003939131 -0.002100191 -0.001148117 14 1 -0.003462794 -0.002670353 0.004363977 15 1 0.000541529 -0.002707420 0.000026455 16 1 0.001429330 0.000744452 -0.000347767 ------------------------------------------------------------------- Cartesian Forces: Max 0.013011168 RMS 0.003810761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005038284 RMS 0.001788377 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 9.93D-01 RLast= 7.42D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01440 0.01971 0.02011 0.02078 0.02152 Eigenvalues --- 0.02186 0.02596 0.02731 0.02839 0.02910 Eigenvalues --- 0.03010 0.03178 0.03368 0.03918 0.09806 Eigenvalues --- 0.10717 0.13000 0.13205 0.13861 0.14573 Eigenvalues --- 0.14998 0.15288 0.15342 0.15575 0.15992 Eigenvalues --- 0.17261 0.31602 0.32453 0.32616 0.32638 Eigenvalues --- 0.32950 0.33184 0.33218 0.33824 0.35466 Eigenvalues --- 0.35603 0.41949 0.43702 0.44807 0.56014 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37132077D-03. Quartic linear search produced a step of 0.25850. Iteration 1 RMS(Cart)= 0.04199040 RMS(Int)= 0.00125908 Iteration 2 RMS(Cart)= 0.00098576 RMS(Int)= 0.00070077 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00070077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070077 Iteration 1 RMS(Cart)= 0.00004367 RMS(Int)= 0.00011336 Iteration 2 RMS(Cart)= 0.00003066 RMS(Int)= 0.00012465 Iteration 3 RMS(Cart)= 0.00002152 RMS(Int)= 0.00014366 Iteration 4 RMS(Cart)= 0.00001511 RMS(Int)= 0.00016062 Iteration 5 RMS(Cart)= 0.00001061 RMS(Int)= 0.00017379 Iteration 6 RMS(Cart)= 0.00000744 RMS(Int)= 0.00018352 Iteration 7 RMS(Cart)= 0.00000523 RMS(Int)= 0.00019055 Iteration 8 RMS(Cart)= 0.00000367 RMS(Int)= 0.00019557 Iteration 9 RMS(Cart)= 0.00000258 RMS(Int)= 0.00019913 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00020165 Iteration 11 RMS(Cart)= 0.00000127 RMS(Int)= 0.00020343 Iteration 12 RMS(Cart)= 0.00000089 RMS(Int)= 0.00020468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59840 -0.00152 -0.00056 -0.00126 -0.00098 2.59742 R2 2.02391 0.00146 -0.00029 0.00373 0.00398 2.02788 R3 2.02641 0.00127 0.00116 0.00607 0.00694 2.03335 R4 4.00410 -0.00014 0.00000 0.00000 0.00000 4.00410 R5 5.07740 -0.00009 0.03564 0.02125 0.05661 5.13401 R6 5.86886 0.00336 0.07864 0.11841 0.19562 6.06449 R7 4.63801 -0.00084 -0.01140 -0.01085 -0.02341 4.61460 R8 4.76572 0.00047 0.03011 -0.01874 0.01189 4.77762 R9 2.63403 0.00364 0.00426 0.00934 0.01458 2.64861 R10 2.03146 -0.00100 0.00245 -0.00229 0.00098 2.03244 R11 5.08398 0.00003 0.03102 0.02475 0.05546 5.13944 R12 5.42227 -0.00109 0.04985 0.01729 0.06754 5.48981 R13 5.10135 -0.00127 0.01463 0.01691 0.03093 5.13228 R14 5.29799 0.00168 0.03794 0.01443 0.05150 5.34949 R15 5.12556 0.00133 0.03438 0.04803 0.08268 5.20824 R16 2.02903 0.00200 0.00187 0.00360 0.00517 2.03420 R17 2.02222 0.00438 0.00088 0.01117 0.01233 2.03455 R18 5.10126 -0.00094 0.00813 0.02664 0.03409 5.13535 R19 3.88764 -0.00504 0.00000 0.00000 0.00000 3.88764 R20 4.71864 -0.00156 0.02458 -0.00938 0.01578 4.73442 R21 4.58609 -0.00220 0.04359 -0.03402 0.00934 4.59542 R22 4.71130 -0.00144 0.01735 0.00321 0.02107 4.73237 R23 5.32573 0.00136 0.02494 0.00373 0.02779 5.35352 R24 4.60701 -0.00253 0.03769 -0.04987 -0.01221 4.59480 R25 5.88497 0.00327 0.07480 0.11700 0.19042 6.07540 R26 4.62416 -0.00062 -0.01063 -0.00190 -0.01369 4.61047 R27 5.10249 0.00152 0.03993 0.05475 0.09486 5.19735 R28 4.76556 0.00057 0.03968 -0.02128 0.01891 4.78447 R29 2.59830 -0.00146 -0.00070 -0.00121 -0.00111 2.59719 R30 2.02482 0.00126 -0.00014 0.00296 0.00334 2.02816 R31 2.02782 0.00081 0.00079 0.00443 0.00493 2.03275 R32 2.63383 0.00350 0.00393 0.00926 0.01415 2.64798 R33 2.03150 -0.00104 0.00286 -0.00259 0.00111 2.03261 R34 2.02730 0.00259 0.00238 0.00566 0.00770 2.03500 R35 2.02118 0.00450 0.00115 0.01157 0.01311 2.03430 A1 2.08179 0.00061 -0.00547 0.00689 0.00002 2.08181 A2 2.10325 0.00016 -0.00280 -0.00003 -0.00341 2.09984 A3 2.01314 -0.00071 -0.00362 -0.00524 -0.00980 2.00334 A4 2.09687 0.00118 -0.00914 0.02049 0.01046 2.10733 A5 2.04259 0.00144 0.00865 0.01222 0.02146 2.06405 A6 2.08236 -0.00247 -0.00084 -0.01816 -0.01956 2.06280 A7 2.08617 -0.00113 -0.00967 0.00141 -0.00905 2.07711 A8 2.05026 0.00101 0.00003 0.01630 0.01553 2.06579 A9 1.99692 -0.00061 -0.00852 -0.00307 -0.01288 1.98404 A10 2.08324 0.00046 -0.00553 0.00646 -0.00028 2.08296 A11 2.10185 0.00024 -0.00275 0.00143 -0.00166 2.10019 A12 2.01148 -0.00061 -0.00262 -0.00428 -0.00757 2.00391 A13 2.09653 0.00117 -0.00900 0.02079 0.01074 2.10728 A14 2.04087 0.00154 0.00869 0.01274 0.02209 2.06295 A15 2.08339 -0.00257 -0.00079 -0.01907 -0.02034 2.06305 A16 2.08946 -0.00124 -0.01084 -0.00051 -0.01232 2.07713 A17 2.04625 0.00136 0.00095 0.01772 0.01755 2.06380 A18 2.00124 -0.00089 -0.00961 -0.00595 -0.01712 1.98412 D1 -0.45979 -0.00157 -0.02702 -0.03141 -0.05889 -0.51868 D2 3.05333 -0.00146 -0.02307 -0.06965 -0.09331 2.96002 D3 3.13291 -0.00153 0.01001 -0.03414 -0.02460 3.10832 D4 0.36285 -0.00142 0.01396 -0.07239 -0.05901 0.30384 D5 3.13275 -0.00068 -0.00995 0.01860 0.00955 -3.14089 D6 0.58298 0.00080 0.03095 -0.00658 0.02505 0.60803 D7 -0.38877 0.00006 -0.01218 0.06436 0.05260 -0.33617 D8 -2.93855 0.00154 0.02872 0.03918 0.06810 -2.87044 D9 -0.46457 -0.00153 -0.02548 -0.02937 -0.05530 -0.51987 D10 3.05131 -0.00138 -0.02228 -0.06671 -0.08955 2.96176 D11 3.13258 -0.00158 0.00726 -0.03723 -0.03040 3.10218 D12 0.36527 -0.00143 0.01046 -0.07456 -0.06464 0.30063 D13 3.12070 -0.00044 -0.01193 0.02754 0.01664 3.13734 D14 0.56310 0.00122 0.03346 0.00900 0.04325 0.60635 D15 -0.40424 0.00030 -0.01337 0.07281 0.05993 -0.34431 D16 -2.96184 0.00196 0.03202 0.05427 0.08654 -2.87530 Item Value Threshold Converged? Maximum Force 0.003427 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.149213 0.001800 NO RMS Displacement 0.042429 0.001200 NO Predicted change in Energy=-1.705812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.971617 3.454680 0.792339 2 6 0 -6.259327 3.775375 0.434291 3 6 0 -7.161212 4.281035 1.380521 4 1 0 -8.163203 4.522319 1.069803 5 1 0 -6.781915 4.925123 2.155397 6 1 0 -6.656910 3.351292 -0.470597 7 1 0 -4.499829 3.992617 1.592092 8 1 0 -4.294095 3.038326 0.067496 9 6 0 -5.333280 1.731071 1.970482 10 6 0 -6.180781 2.262358 2.913020 11 6 0 -7.487525 2.635864 2.571829 12 1 0 -8.129249 3.045670 3.333347 13 1 0 -8.009827 2.048200 1.836501 14 1 0 -5.750410 2.677598 3.807055 15 1 0 -5.741896 1.165917 1.154692 16 1 0 -4.320142 1.480235 2.230734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374497 0.000000 3 C 2.413120 1.401585 0.000000 4 H 3.376842 2.141622 1.076452 0.000000 5 H 2.701353 2.134765 1.076637 1.802421 0.000000 6 H 2.108532 1.075518 2.131989 2.452153 3.064051 7 H 1.073110 2.117435 2.685314 3.738139 2.528794 8 H 1.076003 2.130708 3.389502 4.263432 3.756139 9 C 2.118880 2.719674 3.192445 4.075629 3.512080 10 C 2.716799 2.905080 2.717510 3.526311 2.832962 11 C 3.188548 2.715884 2.057252 2.504263 2.431461 12 H 4.073654 3.526132 2.505345 2.702827 2.595230 13 H 3.507019 2.830827 2.431794 2.594728 3.144225 14 H 3.209189 3.583246 3.232560 4.088657 2.973776 15 H 2.441939 2.756082 3.430659 4.139489 4.026746 16 H 2.528208 3.500759 4.079096 5.036979 4.234767 6 7 8 9 10 6 H 0.000000 7 H 3.052700 0.000000 8 H 2.443437 1.810356 0.000000 9 C 3.214961 2.439757 2.531833 0.000000 10 C 3.586271 2.750318 3.501245 1.374373 0.000000 11 C 3.233901 3.424470 4.078193 2.412683 1.401249 12 H 4.090376 4.135381 5.037286 3.376835 2.141678 13 H 2.975086 4.020023 4.232776 2.698597 2.133112 14 H 4.424241 2.863441 4.029303 2.107822 1.075613 15 H 2.873095 3.118378 2.604619 1.073256 2.118141 16 H 4.032186 2.598502 2.666069 1.075686 2.130542 11 12 13 14 15 11 C 0.000000 12 H 1.076875 0.000000 13 H 1.076503 1.802709 0.000000 14 H 2.131922 2.453315 3.063363 0.000000 15 H 2.686307 3.738913 2.527212 3.052914 0.000000 16 H 3.388826 4.263290 3.753902 2.442158 1.810538 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 1.011238 -1.208806 0.274906 2 6 0 1.422692 -0.026645 -0.292933 3 6 0 1.012286 1.204025 0.237594 4 1 0 1.350710 2.112830 -0.229623 5 1 0 0.889694 1.285849 1.304094 6 1 0 1.787938 -0.047474 -1.304319 7 1 0 0.804062 -1.241387 1.327323 8 1 0 1.305492 -2.149729 -0.156211 9 6 0 -1.034912 -1.191331 -0.275201 10 6 0 -1.422530 -0.001561 0.293219 11 6 0 -0.989215 1.220629 -0.237805 12 1 0 -1.313118 2.136303 0.227264 13 1 0 -0.865751 1.297542 -1.304434 14 1 0 -1.783912 -0.016138 1.306202 15 1 0 -0.830718 -1.229316 -1.328168 16 1 0 -1.341752 -2.126348 0.159187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779745 3.8882034 2.4204942 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 230.1549622036 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) = -231.619027096 A.U. after 12 cycles Convg = 0.4441D-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 -0.000249548 0.004825072 -0.003344838 2 6 0.000294043 -0.000841127 0.002071308 3 6 -0.000918197 -0.010818598 0.009288460 4 1 0.000379323 -0.000927713 0.000152639 5 1 -0.000357877 -0.000671801 -0.001351503 6 1 -0.000313227 0.001132139 -0.000693444 7 1 0.000842926 -0.000110350 -0.000584746 8 1 -0.000982114 -0.000610659 0.000804859 9 6 -0.001808071 -0.003621998 0.003473669 10 6 0.000140981 0.000958755 -0.001972047 11 6 0.001745527 0.010068623 -0.009233109 12 1 0.000959491 0.000497353 -0.000757034 13 1 0.000605925 0.000507631 0.001156690 14 1 -0.000728963 -0.000865270 0.001006877 15 1 0.000854452 -0.000454061 0.000202319 16 1 -0.000464671 0.000932006 -0.000220098 ------------------------------------------------------------------- Cartesian Forces: Max 0.010818598 RMS 0.003172754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003973670 RMS 0.001115045 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.06D+00 RLast= 4.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01222 0.01973 0.02015 0.02081 0.02153 Eigenvalues --- 0.02194 0.02645 0.02730 0.02825 0.02929 Eigenvalues --- 0.03020 0.03179 0.03387 0.04008 0.09525 Eigenvalues --- 0.10444 0.13079 0.13128 0.13754 0.14543 Eigenvalues --- 0.14973 0.15139 0.15386 0.15424 0.15965 Eigenvalues --- 0.17165 0.31259 0.32189 0.32606 0.32787 Eigenvalues --- 0.33151 0.33294 0.33483 0.33890 0.35693 Eigenvalues --- 0.35981 0.41790 0.43908 0.44822 0.55644 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21026598D-04. Quartic linear search produced a step of 0.19097. Iteration 1 RMS(Cart)= 0.02527231 RMS(Int)= 0.00044118 Iteration 2 RMS(Cart)= 0.00030259 RMS(Int)= 0.00019828 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019828 Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00003399 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00003738 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00004308 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00004816 Iteration 5 RMS(Cart)= 0.00000307 RMS(Int)= 0.00005209 Iteration 6 RMS(Cart)= 0.00000216 RMS(Int)= 0.00005499 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00005709 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005858 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00005964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59742 -0.00157 -0.00019 -0.00257 -0.00237 2.59506 R2 2.02788 -0.00030 0.00076 -0.00083 0.00009 2.02797 R3 2.03335 -0.00122 0.00133 -0.00246 -0.00134 2.03201 R4 4.00410 0.00193 0.00000 0.00000 0.00000 4.00410 R5 5.13401 0.00029 0.01081 0.00796 0.01854 5.15255 R6 6.06449 0.00077 0.03736 0.02726 0.06421 6.12870 R7 4.61460 0.00012 -0.00447 -0.01595 -0.02072 4.59388 R8 4.77762 0.00072 0.00227 -0.01412 -0.01149 4.76613 R9 2.64861 -0.00013 0.00279 -0.00383 -0.00079 2.64782 R10 2.03244 -0.00014 0.00019 0.00002 0.00044 2.03288 R11 5.13944 0.00023 0.01059 0.00512 0.01547 5.15491 R12 5.48981 -0.00097 0.01290 -0.01329 -0.00025 5.48956 R13 5.13228 -0.00237 0.00591 -0.01459 -0.00882 5.12345 R14 5.34949 -0.00019 0.00984 -0.01064 -0.00105 5.34844 R15 5.20824 0.00042 0.01579 0.02283 0.03851 5.24674 R16 2.03420 0.00075 0.00099 -0.00125 -0.00029 2.03390 R17 2.03455 -0.00073 0.00236 -0.00679 -0.00436 2.03019 R18 5.13535 -0.00246 0.00651 -0.02148 -0.01513 5.12022 R19 3.88764 -0.00397 0.00000 0.00000 0.00000 3.88764 R20 4.73442 -0.00230 0.00301 -0.02129 -0.01823 4.71619 R21 4.59542 -0.00135 0.00178 0.02232 0.02410 4.61953 R22 4.73237 -0.00228 0.00402 -0.02168 -0.01760 4.71477 R23 5.35352 -0.00032 0.00531 -0.01366 -0.00860 5.34492 R24 4.59480 -0.00125 -0.00233 0.02704 0.02472 4.61952 R25 6.07540 0.00067 0.03637 0.02272 0.05870 6.13410 R26 4.61047 0.00013 -0.00261 -0.01758 -0.02047 4.59000 R27 5.19735 0.00052 0.01812 0.02476 0.04277 5.24012 R28 4.78447 0.00052 0.00361 -0.02012 -0.01615 4.76832 R29 2.59719 -0.00157 -0.00021 -0.00256 -0.00238 2.59481 R30 2.02816 -0.00040 0.00064 -0.00111 -0.00030 2.02786 R31 2.03275 -0.00111 0.00094 -0.00192 -0.00119 2.03156 R32 2.64798 0.00028 0.00270 -0.00269 0.00028 2.64826 R33 2.03261 -0.00024 0.00021 -0.00029 0.00018 2.03279 R34 2.03500 0.00045 0.00147 -0.00240 -0.00096 2.03404 R35 2.03430 -0.00057 0.00250 -0.00633 -0.00375 2.03054 A1 2.08181 0.00122 0.00000 0.00966 0.00950 2.09131 A2 2.09984 -0.00026 -0.00065 -0.00211 -0.00266 2.09718 A3 2.00334 -0.00032 -0.00187 0.00052 -0.00145 2.00189 A4 2.10733 0.00003 0.00200 0.00324 0.00499 2.11232 A5 2.06405 0.00027 0.00410 0.00036 0.00464 2.06869 A6 2.06280 -0.00037 -0.00374 -0.00221 -0.00614 2.05666 A7 2.07711 -0.00135 -0.00173 -0.00163 -0.00338 2.07373 A8 2.06579 -0.00063 0.00297 -0.00054 0.00246 2.06825 A9 1.98404 0.00046 -0.00246 0.00322 0.00069 1.98473 A10 2.08296 0.00116 -0.00005 0.00854 0.00834 2.09130 A11 2.10019 -0.00026 -0.00032 -0.00286 -0.00306 2.09713 A12 2.00391 -0.00033 -0.00145 -0.00039 -0.00190 2.00201 A13 2.10728 0.00004 0.00205 0.00383 0.00561 2.11289 A14 2.06295 0.00030 0.00422 0.00070 0.00510 2.06806 A15 2.06305 -0.00040 -0.00388 -0.00209 -0.00619 2.05686 A16 2.07713 -0.00133 -0.00235 -0.00066 -0.00305 2.07408 A17 2.06380 -0.00046 0.00335 0.00166 0.00503 2.06883 A18 1.98412 0.00038 -0.00327 0.00371 0.00036 1.98448 D1 -0.51868 -0.00010 -0.01125 -0.00307 -0.01462 -0.53330 D2 2.96002 0.00022 -0.01782 -0.00728 -0.02534 2.93468 D3 3.10832 -0.00150 -0.00470 -0.02192 -0.02691 3.08141 D4 0.30384 -0.00119 -0.01127 -0.02612 -0.03763 0.26620 D5 -3.14089 -0.00084 0.00182 0.00500 0.00700 -3.13389 D6 0.60803 0.00165 0.00478 0.00206 0.00715 0.61518 D7 -0.33617 -0.00104 0.01004 0.00968 0.01966 -0.31651 D8 -2.87044 0.00146 0.01301 0.00674 0.01982 -2.85062 D9 -0.51987 -0.00013 -0.01056 -0.00227 -0.01314 -0.53301 D10 2.96176 0.00015 -0.01710 -0.00989 -0.02727 2.93449 D11 3.10218 -0.00138 -0.00581 -0.01458 -0.02067 3.08151 D12 0.30063 -0.00110 -0.01235 -0.02220 -0.03480 0.26583 D13 3.13734 -0.00073 0.00318 0.00676 0.01011 -3.13574 D14 0.60635 0.00158 0.00826 -0.00267 0.00590 0.61225 D15 -0.34431 -0.00087 0.01144 0.01491 0.02628 -0.31804 D16 -2.87530 0.00144 0.01653 0.00547 0.02207 -2.85323 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.069184 0.001800 NO RMS Displacement 0.025336 0.001200 NO Predicted change in Energy=-2.124788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.975246 3.446407 0.777091 2 6 0 -6.263057 3.781120 0.437515 3 6 0 -7.153666 4.287397 1.393428 4 1 0 -8.157022 4.531355 1.089825 5 1 0 -6.767983 4.927634 2.165132 6 1 0 -6.676197 3.378276 -0.470382 7 1 0 -4.475982 3.977034 1.565023 8 1 0 -4.320423 3.007466 0.045792 9 6 0 -5.323150 1.739373 1.983176 10 6 0 -6.188392 2.262031 2.912493 11 6 0 -7.494520 2.627094 2.559404 12 1 0 -8.140919 3.038448 3.315398 13 1 0 -8.010695 2.038710 1.823227 14 1 0 -5.780976 2.669302 3.820945 15 1 0 -5.705285 1.160243 1.164571 16 1 0 -4.307705 1.515792 2.256362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373245 0.000000 3 C 2.415088 1.401167 0.000000 4 H 3.376184 2.139034 1.076296 0.000000 5 H 2.708247 2.134035 1.074329 1.800765 0.000000 6 H 2.110466 1.075753 2.127971 2.440630 3.058573 7 H 1.073158 2.122097 2.701068 3.752752 2.552850 8 H 1.075296 2.127396 3.388453 4.258138 3.764200 9 C 2.118877 2.727860 3.192337 4.077262 3.505090 10 C 2.726612 2.904947 2.709506 3.513894 2.828411 11 C 3.192907 2.711216 2.057253 2.494951 2.444543 12 H 4.078103 3.515699 2.495699 2.679964 2.603284 13 H 3.505705 2.830270 2.444549 2.602417 3.163403 14 H 3.243168 3.593903 3.224182 4.070854 2.969168 15 H 2.430976 2.776458 3.453879 4.169053 4.040258 16 H 2.522128 3.501902 4.065212 5.027094 4.207370 6 7 8 9 10 6 H 0.000000 7 H 3.056523 0.000000 8 H 2.440001 1.808957 0.000000 9 C 3.246026 2.428924 2.523287 0.000000 10 C 3.595525 2.772952 3.501851 1.373115 0.000000 11 C 3.227000 3.452927 4.066672 2.415561 1.401396 12 H 4.073453 4.168516 5.028665 3.376719 2.139513 13 H 2.972535 4.039551 4.209023 2.708889 2.134750 14 H 4.440670 2.915880 4.061939 2.109921 1.075706 15 H 2.921543 3.099333 2.565491 1.073095 2.121924 16 H 4.063710 2.562027 2.666810 1.075058 2.127056 11 12 13 14 15 11 C 0.000000 12 H 1.076369 0.000000 13 H 1.074518 1.800835 0.000000 14 H 2.128262 2.441552 3.059439 0.000000 15 H 2.701587 3.753135 2.553516 3.056029 0.000000 16 H 3.388601 4.258353 3.764729 2.439064 1.808771 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 1.028744 -1.202752 0.257855 2 6 0 1.423975 -0.006556 -0.288688 3 6 0 0.995101 1.212098 0.253731 4 1 0 1.320846 2.128442 -0.207374 5 1 0 0.871772 1.284204 1.318519 6 1 0 1.804932 -0.002290 -1.294719 7 1 0 0.827423 -1.268246 1.309924 8 1 0 1.320815 -2.129693 -0.202293 9 6 0 -1.026297 -1.205083 -0.258325 10 6 0 -1.422913 -0.009937 0.289185 11 6 0 -0.998565 1.210314 -0.253795 12 1 0 -1.326841 2.125848 0.207293 13 1 0 -0.875234 1.283049 -1.318730 14 1 0 -1.801691 -0.007325 1.295994 15 1 0 -0.827189 -1.270003 -1.310786 16 1 0 -1.315109 -2.132486 0.202393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741068 3.8879181 2.4160328 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 230.1185091365 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) = -231.619224514 A.U. after 11 cycles Convg = 0.9010D-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 0.000380474 0.004822431 -0.002902039 2 6 0.000143733 -0.000344948 0.000888584 3 6 -0.002966450 -0.012643370 0.007753664 4 1 0.000420762 -0.000101148 -0.000126775 5 1 0.000132195 -0.000555336 0.000673333 6 1 0.000229967 -0.000047110 -0.000183670 7 1 0.000059985 0.000226239 -0.000543914 8 1 -0.000335449 0.000093831 0.000114555 9 6 -0.001724303 -0.004252707 0.003133859 10 6 -0.000378641 0.000119511 -0.000812945 11 6 0.003155380 0.012679000 -0.007863449 12 1 0.000475665 -0.000166387 -0.000139124 13 1 0.000270133 0.000439024 -0.000622608 14 1 0.000180791 -0.000124882 0.000125700 15 1 0.000124464 -0.000252007 0.000379919 16 1 -0.000168705 0.000107860 0.000124909 ------------------------------------------------------------------- Cartesian Forces: Max 0.012679000 RMS 0.003318501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004643732 RMS 0.001118835 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 9.29D-01 RLast= 1.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01112 0.01973 0.02020 0.02112 0.02156 Eigenvalues --- 0.02237 0.02714 0.02754 0.02817 0.02935 Eigenvalues --- 0.03029 0.03211 0.03403 0.04210 0.09522 Eigenvalues --- 0.10230 0.13069 0.13253 0.13759 0.14574 Eigenvalues --- 0.15019 0.15141 0.15398 0.15408 0.15970 Eigenvalues --- 0.17159 0.31148 0.32049 0.32624 0.32854 Eigenvalues --- 0.33267 0.33393 0.33453 0.33914 0.35738 Eigenvalues --- 0.35915 0.42165 0.43979 0.44831 0.54771 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03221349D-05. Quartic linear search produced a step of -0.05270. Iteration 1 RMS(Cart)= 0.00382454 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59506 -0.00100 0.00012 -0.00180 -0.00168 2.59337 R2 2.02797 -0.00065 0.00000 -0.00111 -0.00112 2.02686 R3 2.03201 -0.00092 0.00007 -0.00108 -0.00100 2.03102 R4 4.00410 0.00193 0.00000 0.00000 0.00000 4.00410 R5 5.15255 0.00025 -0.00098 -0.00111 -0.00208 5.15047 R6 6.12870 0.00015 -0.00338 0.00760 0.00422 6.13292 R7 4.59388 0.00094 0.00109 0.00815 0.00924 4.60312 R8 4.76613 0.00114 0.00061 -0.00086 -0.00027 4.76586 R9 2.64782 0.00069 0.00004 -0.00109 -0.00105 2.64677 R10 2.03288 0.00004 -0.00002 0.00053 0.00051 2.03339 R11 5.15491 0.00022 -0.00082 -0.00198 -0.00278 5.15213 R12 5.48956 -0.00029 0.00001 -0.00207 -0.00206 5.48749 R13 5.12345 -0.00186 0.00046 -0.00119 -0.00073 5.12272 R14 5.34844 -0.00018 0.00006 -0.01100 -0.01094 5.33750 R15 5.24674 -0.00043 -0.00203 0.00879 0.00676 5.25351 R16 2.03390 0.00068 0.00002 -0.00135 -0.00133 2.03258 R17 2.03019 0.00156 0.00023 0.00049 0.00072 2.03091 R18 5.12022 -0.00179 0.00080 0.00093 0.00172 5.12194 R19 3.88764 -0.00464 0.00000 0.00000 0.00000 3.88764 R20 4.71619 -0.00194 0.00096 0.00119 0.00214 4.71833 R21 4.61953 -0.00235 -0.00127 -0.01199 -0.01327 4.60626 R22 4.71477 -0.00180 0.00093 0.00342 0.00434 4.71911 R23 5.34492 -0.00011 0.00045 -0.01100 -0.01053 5.33439 R24 4.61952 -0.00240 -0.00130 -0.01396 -0.01527 4.60424 R25 6.13410 0.00008 -0.00309 0.00527 0.00218 6.13628 R26 4.59000 0.00097 0.00108 0.01053 0.01161 4.60161 R27 5.24012 -0.00038 -0.00225 0.01220 0.00995 5.25007 R28 4.76832 0.00108 0.00085 -0.00264 -0.00181 4.76651 R29 2.59481 -0.00096 0.00013 -0.00168 -0.00157 2.59324 R30 2.02786 -0.00056 0.00002 -0.00091 -0.00090 2.02696 R31 2.03156 -0.00079 0.00006 -0.00064 -0.00057 2.03100 R32 2.64826 0.00035 -0.00001 -0.00168 -0.00170 2.64655 R33 2.03279 0.00004 -0.00001 0.00058 0.00057 2.03336 R34 2.03404 0.00069 0.00005 -0.00156 -0.00151 2.03254 R35 2.03054 0.00141 0.00020 0.00021 0.00041 2.03095 A1 2.09131 0.00044 -0.00050 0.00115 0.00065 2.09196 A2 2.09718 0.00007 0.00014 -0.00232 -0.00219 2.09499 A3 2.00189 -0.00016 0.00008 -0.00080 -0.00072 2.00117 A4 2.11232 -0.00010 -0.00026 0.00127 0.00101 2.11333 A5 2.06869 -0.00019 -0.00024 -0.00010 -0.00035 2.06834 A6 2.05666 0.00021 0.00032 0.00078 0.00110 2.05776 A7 2.07373 -0.00117 0.00018 -0.00061 -0.00043 2.07330 A8 2.06825 -0.00070 -0.00013 0.00197 0.00182 2.07008 A9 1.98473 0.00037 -0.00004 0.00211 0.00207 1.98680 A10 2.09130 0.00048 -0.00044 0.00129 0.00085 2.09215 A11 2.09713 0.00006 0.00016 -0.00240 -0.00224 2.09489 A12 2.00201 -0.00017 0.00010 -0.00085 -0.00075 2.00125 A13 2.11289 -0.00011 -0.00030 0.00106 0.00077 2.11365 A14 2.06806 -0.00013 -0.00027 0.00042 0.00014 2.06820 A15 2.05686 0.00015 0.00033 0.00031 0.00063 2.05749 A16 2.07408 -0.00125 0.00016 -0.00108 -0.00092 2.07316 A17 2.06883 -0.00078 -0.00027 0.00157 0.00130 2.07013 A18 1.98448 0.00045 -0.00002 0.00223 0.00221 1.98669 D1 -0.53330 -0.00016 0.00077 -0.00691 -0.00614 -0.53944 D2 2.93468 0.00008 0.00134 -0.01385 -0.01251 2.92216 D3 3.08141 -0.00094 0.00142 -0.00199 -0.00056 3.08085 D4 0.26620 -0.00070 0.00198 -0.00893 -0.00694 0.25927 D5 -3.13389 -0.00121 -0.00037 -0.00183 -0.00221 -3.13610 D6 0.61518 0.00127 -0.00038 -0.00861 -0.00900 0.60619 D7 -0.31651 -0.00152 -0.00104 0.00490 0.00387 -0.31264 D8 -2.85062 0.00096 -0.00104 -0.00187 -0.00292 -2.85354 D9 -0.53301 -0.00015 0.00069 -0.00691 -0.00621 -0.53922 D10 2.93449 0.00014 0.00144 -0.01319 -0.01175 2.92275 D11 3.08151 -0.00099 0.00109 -0.00201 -0.00091 3.08061 D12 0.26583 -0.00070 0.00183 -0.00828 -0.00644 0.25939 D13 -3.13574 -0.00123 -0.00053 -0.00002 -0.00056 -3.13630 D14 0.61225 0.00138 -0.00031 -0.00555 -0.00587 0.60638 D15 -0.31804 -0.00156 -0.00138 0.00624 0.00485 -0.31318 D16 -2.85323 0.00104 -0.00116 0.00070 -0.00046 -2.85369 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.011736 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-2.603786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.975838 3.447140 0.777950 2 6 0 -6.262998 3.780114 0.437791 3 6 0 -7.154999 4.286654 1.391451 4 1 0 -8.156872 4.530714 1.085533 5 1 0 -6.771250 4.922076 2.168612 6 1 0 -6.673240 3.380336 -0.473088 7 1 0 -4.475012 3.982215 1.561063 8 1 0 -4.322609 3.007739 0.046279 9 6 0 -5.324202 1.739322 1.982790 10 6 0 -6.188001 2.262117 2.912147 11 6 0 -7.493362 2.628420 2.561090 12 1 0 -8.137383 3.039146 3.318319 13 1 0 -8.010256 2.044920 1.821226 14 1 0 -5.780199 2.664255 3.823065 15 1 0 -5.705715 1.156066 1.167453 16 1 0 -4.309282 1.516448 2.257320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372355 0.000000 3 C 2.414520 1.400612 0.000000 4 H 3.374569 2.137692 1.075593 0.000000 5 H 2.707929 2.134980 1.074711 1.801714 0.000000 6 H 2.109675 1.076021 2.128382 2.440047 3.060253 7 H 1.072566 2.121197 2.702550 3.752742 2.554439 8 H 1.074767 2.124842 3.386376 4.254535 3.763619 9 C 2.118877 2.726388 3.192240 4.076881 3.501200 10 C 2.725512 2.903856 2.710415 3.515609 2.822837 11 C 3.191836 2.710829 2.057251 2.497246 2.436461 12 H 4.076187 3.515650 2.496833 2.685235 2.594912 13 H 3.501762 2.824483 2.437528 2.596520 3.151800 14 H 3.245401 3.596987 3.230325 4.077539 2.969369 15 H 2.435868 2.780036 3.457048 4.171706 4.039866 16 H 2.521985 3.500268 4.064711 5.026215 4.203267 6 7 8 9 10 6 H 0.000000 7 H 3.054870 0.000000 8 H 2.435987 1.807596 0.000000 9 C 3.247178 2.435065 2.522329 0.000000 10 C 3.598011 2.778218 3.499834 1.372286 0.000000 11 C 3.231751 3.455901 4.064706 2.414577 1.400495 12 H 4.078589 4.170166 5.025906 3.374488 2.137485 13 H 2.972344 4.039647 4.204307 2.708206 2.134923 14 H 4.446034 2.925266 4.062839 2.109513 1.076006 15 H 2.928285 3.107519 2.568794 1.072620 2.121298 16 H 4.064173 2.567537 2.666989 1.074757 2.124713 11 12 13 14 15 11 C 0.000000 12 H 1.075571 0.000000 13 H 1.074733 1.801647 0.000000 14 H 2.128096 2.439596 3.060080 0.000000 15 H 2.702912 3.753029 2.555072 3.054907 0.000000 16 H 3.386314 4.254255 3.763864 2.435696 1.807681 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 -1.025846 -1.204001 -0.259588 2 6 0 -1.423306 -0.010045 0.287999 3 6 0 -0.998307 1.210350 -0.252119 4 1 0 -1.328198 2.124090 0.209565 5 1 0 -0.866913 1.284206 -1.316208 6 1 0 -1.809494 -0.008938 1.292329 7 1 0 -0.830202 -1.269966 -1.312095 8 1 0 -1.316224 -2.130421 0.201445 9 6 0 1.028414 -1.202293 0.259690 10 6 0 1.422827 -0.007504 -0.288111 11 6 0 0.996154 1.212057 0.252268 12 1 0 1.324081 2.126264 -0.209840 13 1 0 0.865885 1.285895 1.316519 14 1 0 1.807617 -0.005560 -1.292959 15 1 0 0.833756 -1.268972 1.312390 16 1 0 1.320075 -2.127982 -0.201977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780655 3.8882379 2.4166328 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 230.1771725225 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) = -231.619248575 A.U. after 14 cycles Convg = 0.6646D-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 0.000976164 0.004070053 -0.003095319 2 6 -0.000822506 0.000397409 0.000345415 3 6 -0.002080561 -0.012321322 0.008435010 4 1 -0.000098960 -0.000016639 -0.000016935 5 1 0.000077306 -0.000234656 -0.000061665 6 1 0.000104937 -0.000172903 0.000171514 7 1 0.000119657 0.000021824 0.000199167 8 1 0.000054370 -0.000031034 -0.000151637 9 6 -0.000641567 -0.004177774 0.002934177 10 6 -0.000901324 0.000249017 0.000215598 11 6 0.002805151 0.011972957 -0.008676954 12 1 -0.000056991 0.000078903 0.000070838 13 1 0.000248609 0.000160772 -0.000061276 14 1 0.000116041 0.000073608 -0.000200041 15 1 -0.000024602 -0.000015571 -0.000208001 16 1 0.000124275 -0.000054643 0.000100108 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321322 RMS 0.003258694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004663951 RMS 0.001068114 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 9.24D-01 RLast= 4.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01127 0.01818 0.01977 0.02051 0.02129 Eigenvalues --- 0.02162 0.02713 0.02810 0.02898 0.02977 Eigenvalues --- 0.03058 0.03324 0.03504 0.04509 0.09525 Eigenvalues --- 0.09999 0.13091 0.13264 0.13760 0.14579 Eigenvalues --- 0.14959 0.15143 0.15377 0.15401 0.15972 Eigenvalues --- 0.17170 0.31129 0.32013 0.32619 0.32811 Eigenvalues --- 0.33277 0.33430 0.33635 0.35734 0.35887 Eigenvalues --- 0.36548 0.41714 0.43999 0.44902 0.54858 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.88109984D-06. Quartic linear search produced a step of -0.06505. Iteration 1 RMS(Cart)= 0.00302058 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59337 0.00012 0.00011 0.00025 0.00036 2.59374 R2 2.02686 -0.00006 0.00007 0.00034 0.00041 2.02727 R3 2.03102 -0.00041 0.00006 0.00011 0.00017 2.03119 R4 4.00410 0.00160 0.00000 0.00000 0.00000 4.00409 R5 5.15047 0.00055 0.00014 0.00113 0.00127 5.15174 R6 6.13292 0.00016 -0.00027 0.00012 -0.00016 6.13276 R7 4.60312 0.00065 -0.00060 -0.00201 -0.00261 4.60051 R8 4.76586 0.00100 0.00002 0.00088 0.00090 4.76676 R9 2.64677 0.00076 0.00007 -0.00126 -0.00119 2.64558 R10 2.03339 -0.00020 -0.00003 -0.00020 -0.00023 2.03315 R11 5.15213 0.00053 0.00018 0.00054 0.00072 5.15284 R12 5.48749 -0.00038 0.00013 -0.00236 -0.00223 5.48527 R13 5.12272 -0.00199 0.00005 -0.00325 -0.00320 5.11952 R14 5.33750 -0.00013 0.00071 -0.00914 -0.00843 5.32907 R15 5.25351 -0.00027 -0.00044 0.00255 0.00211 5.25561 R16 2.03258 0.00129 0.00009 0.00003 0.00012 2.03269 R17 2.03091 0.00086 -0.00005 -0.00017 -0.00021 2.03070 R18 5.12194 -0.00198 -0.00011 -0.00276 -0.00287 5.11907 R19 3.88764 -0.00466 0.00000 0.00000 0.00000 3.88764 R20 4.71833 -0.00200 -0.00014 -0.00159 -0.00173 4.71660 R21 4.60626 -0.00184 0.00086 -0.00225 -0.00139 4.60487 R22 4.71911 -0.00203 -0.00028 -0.00152 -0.00180 4.71731 R23 5.33439 -0.00011 0.00069 -0.00792 -0.00724 5.32715 R24 4.60424 -0.00181 0.00099 -0.00161 -0.00062 4.60363 R25 6.13628 0.00013 -0.00014 -0.00136 -0.00150 6.13477 R26 4.60161 0.00066 -0.00076 -0.00102 -0.00178 4.59983 R27 5.25007 -0.00024 -0.00065 0.00426 0.00362 5.25369 R28 4.76651 0.00099 0.00012 0.00010 0.00022 4.76673 R29 2.59324 0.00015 0.00010 0.00034 0.00044 2.59368 R30 2.02696 -0.00008 0.00006 0.00033 0.00039 2.02735 R31 2.03100 -0.00041 0.00004 0.00021 0.00025 2.03124 R32 2.64655 0.00085 0.00011 -0.00123 -0.00112 2.64544 R33 2.03336 -0.00019 -0.00004 -0.00016 -0.00020 2.03316 R34 2.03254 0.00129 0.00010 0.00003 0.00013 2.03266 R35 2.03095 0.00088 -0.00003 -0.00021 -0.00024 2.03071 A1 2.09196 0.00038 -0.00004 0.00074 0.00070 2.09265 A2 2.09499 0.00025 0.00014 -0.00071 -0.00057 2.09442 A3 2.00117 -0.00015 0.00005 0.00020 0.00024 2.00141 A4 2.11333 -0.00008 -0.00007 0.00060 0.00053 2.11386 A5 2.06834 -0.00013 0.00002 -0.00133 -0.00131 2.06704 A6 2.05776 0.00011 -0.00007 0.00035 0.00028 2.05804 A7 2.07330 -0.00092 0.00003 0.00048 0.00050 2.07380 A8 2.07008 -0.00090 -0.00012 0.00004 -0.00008 2.07000 A9 1.98680 0.00025 -0.00013 0.00125 0.00112 1.98792 A10 2.09215 0.00036 -0.00006 0.00069 0.00064 2.09279 A11 2.09489 0.00026 0.00015 -0.00066 -0.00051 2.09438 A12 2.00125 -0.00016 0.00005 0.00011 0.00016 2.00141 A13 2.11365 -0.00010 -0.00005 0.00056 0.00050 2.11416 A14 2.06820 -0.00015 -0.00001 -0.00131 -0.00131 2.06688 A15 2.05749 0.00014 -0.00004 0.00041 0.00037 2.05786 A16 2.07316 -0.00090 0.00006 0.00048 0.00054 2.07370 A17 2.07013 -0.00090 -0.00008 0.00002 -0.00007 2.07006 A18 1.98669 0.00025 -0.00014 0.00136 0.00121 1.98790 D1 -0.53944 0.00021 0.00040 -0.00030 0.00010 -0.53934 D2 2.92216 0.00056 0.00081 0.00099 0.00180 2.92396 D3 3.08085 -0.00087 0.00004 -0.00088 -0.00085 3.08000 D4 0.25927 -0.00052 0.00045 0.00041 0.00086 0.26012 D5 -3.13610 -0.00120 0.00014 -0.00060 -0.00045 -3.13655 D6 0.60619 0.00149 0.00059 -0.00415 -0.00356 0.60263 D7 -0.31264 -0.00159 -0.00025 -0.00217 -0.00243 -0.31507 D8 -2.85354 0.00110 0.00019 -0.00572 -0.00553 -2.85907 D9 -0.53922 0.00020 0.00040 -0.00029 0.00011 -0.53911 D10 2.92275 0.00055 0.00076 0.00084 0.00160 2.92435 D11 3.08061 -0.00086 0.00006 -0.00066 -0.00060 3.08000 D12 0.25939 -0.00052 0.00042 0.00047 0.00089 0.26028 D13 -3.13630 -0.00118 0.00004 -0.00019 -0.00015 -3.13645 D14 0.60638 0.00147 0.00038 -0.00392 -0.00354 0.60285 D15 -0.31318 -0.00158 -0.00032 -0.00162 -0.00193 -0.31511 D16 -2.85369 0.00108 0.00003 -0.00535 -0.00532 -2.85901 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008162 0.001800 NO RMS Displacement 0.003020 0.001200 NO Predicted change in Energy=-4.588694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976380 3.446432 0.776649 2 6 0 -6.264095 3.780388 0.438791 3 6 0 -7.154046 4.287614 1.393075 4 1 0 -8.156226 4.532797 1.088848 5 1 0 -6.768234 4.920282 2.171305 6 1 0 -6.675642 3.378853 -0.470581 7 1 0 -4.472996 3.980888 1.558844 8 1 0 -4.325498 3.005662 0.043575 9 6 0 -5.323413 1.740136 1.984024 10 6 0 -6.189352 2.262615 2.911911 11 6 0 -7.494116 2.627423 2.559435 12 1 0 -8.139856 3.037776 3.315494 13 1 0 -8.008337 2.045179 1.816907 14 1 0 -5.782017 2.666562 3.822112 15 1 0 -5.702494 1.155940 1.167956 16 1 0 -4.308515 1.519133 2.260655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372547 0.000000 3 C 2.414497 1.399981 0.000000 4 H 3.374771 2.137488 1.075656 0.000000 5 H 2.707035 2.134272 1.074598 1.802326 0.000000 6 H 2.108943 1.075899 2.127893 2.440397 3.060088 7 H 1.072785 2.121970 2.703625 3.753890 2.554543 8 H 1.074859 2.124748 3.386035 4.254318 3.762973 9 C 2.118875 2.726766 3.192190 4.077392 3.497986 10 C 2.726182 2.902678 2.708896 3.513670 2.819006 11 C 3.191880 2.709134 2.057251 2.496291 2.436135 12 H 4.076803 3.513598 2.495920 2.682035 2.595061 13 H 3.498344 2.820024 2.436794 2.596188 3.151138 14 H 3.245318 3.594421 3.226530 4.073136 2.962607 15 H 2.434485 2.781151 3.459055 4.174952 4.038908 16 H 2.522460 3.500965 4.063770 5.025952 4.198335 6 7 8 9 10 6 H 0.000000 7 H 3.054941 0.000000 8 H 2.434503 1.807999 0.000000 9 C 3.246383 2.434124 2.522446 0.000000 10 C 3.594957 2.780132 3.500489 1.372519 0.000000 11 C 3.227312 3.458355 4.063589 2.414606 1.399904 12 H 4.073650 4.173865 5.025517 3.374764 2.137340 13 H 2.964349 4.038837 4.198873 2.707359 2.134248 14 H 4.442199 2.926324 4.063714 2.108826 1.075900 15 H 2.927996 3.105606 2.565506 1.072825 2.122060 16 H 4.064665 2.565119 2.669364 1.074889 2.124723 11 12 13 14 15 11 C 0.000000 12 H 1.075638 0.000000 13 H 1.074606 1.802307 0.000000 14 H 2.127714 2.440055 3.059978 0.000000 15 H 2.703957 3.754193 2.555150 3.054970 0.000000 16 H 3.386093 4.254191 3.763285 2.434327 1.808059 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 -1.026477 -1.204244 -0.257849 2 6 0 -1.422627 -0.008823 0.287969 3 6 0 -0.997743 1.210078 -0.253972 4 1 0 -1.326929 2.124952 0.206112 5 1 0 -0.864051 1.281330 -1.317838 6 1 0 -1.806244 -0.006747 1.293152 7 1 0 -0.831476 -1.272995 -1.310520 8 1 0 -1.316837 -2.129354 0.206033 9 6 0 1.028678 -1.202744 0.257871 10 6 0 1.422335 -0.006548 -0.287983 11 6 0 0.995789 1.211635 0.254068 12 1 0 1.323190 2.126932 -0.206408 13 1 0 0.862764 1.282882 1.318026 14 1 0 1.805214 -0.003765 -1.293447 15 1 0 0.834162 -1.272098 1.310633 16 1 0 1.320478 -2.127258 -0.206362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780064 3.8902918 2.4174707 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 230.2057980004 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) = -231.619254563 A.U. after 10 cycles Convg = 0.2824D-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 0.001017038 0.003987639 -0.002824079 2 6 -0.000440287 0.000232102 0.000148139 3 6 -0.002294332 -0.012255352 0.008418615 4 1 -0.000019827 0.000028500 0.000016310 5 1 0.000018869 -0.000094136 -0.000063982 6 1 0.000005462 -0.000055174 0.000030675 7 1 0.000030124 0.000063852 -0.000002379 8 1 0.000052076 0.000016548 -0.000070036 9 6 -0.000692100 -0.004108705 0.002691102 10 6 -0.000455636 0.000102880 0.000171770 11 6 0.002676632 0.012080498 -0.008557452 12 1 -0.000051672 -0.000013610 0.000013387 13 1 0.000111680 0.000074901 0.000005508 14 1 0.000030829 0.000032950 -0.000028088 15 1 -0.000021066 -0.000043128 0.000018443 16 1 0.000032212 -0.000049767 0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.012255352 RMS 0.003236373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004672548 RMS 0.001061550 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 1.30D+00 RLast= 1.74D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01005 0.01406 0.01976 0.02085 0.02146 Eigenvalues --- 0.02161 0.02716 0.02804 0.02895 0.02967 Eigenvalues --- 0.03058 0.03377 0.03592 0.04480 0.09526 Eigenvalues --- 0.10804 0.13073 0.13097 0.13765 0.14579 Eigenvalues --- 0.15081 0.15145 0.15348 0.15404 0.15974 Eigenvalues --- 0.17190 0.31149 0.32019 0.32485 0.32640 Eigenvalues --- 0.33229 0.33369 0.33478 0.34350 0.35750 Eigenvalues --- 0.36457 0.40052 0.43995 0.44869 0.56008 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61358429D-06. Quartic linear search produced a step of 0.44863. Iteration 1 RMS(Cart)= 0.00204155 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59374 0.00009 0.00016 0.00045 0.00061 2.59435 R2 2.02727 -0.00026 0.00019 -0.00009 0.00010 2.02737 R3 2.03119 -0.00045 0.00008 0.00009 0.00017 2.03136 R4 4.00409 0.00156 0.00000 0.00000 0.00000 4.00409 R5 5.15174 0.00047 0.00057 0.00077 0.00134 5.15308 R6 6.13276 0.00021 -0.00007 0.00112 0.00105 6.13381 R7 4.60051 0.00077 -0.00117 0.00211 0.00094 4.60145 R8 4.76676 0.00092 0.00040 0.00085 0.00126 4.76801 R9 2.64558 0.00096 -0.00054 -0.00064 -0.00117 2.64441 R10 2.03315 -0.00013 -0.00010 0.00005 -0.00005 2.03311 R11 5.15284 0.00045 0.00032 0.00007 0.00039 5.15323 R12 5.48527 -0.00032 -0.00100 0.00033 -0.00066 5.48460 R13 5.11952 -0.00189 -0.00144 -0.00046 -0.00190 5.11762 R14 5.32907 -0.00001 -0.00378 -0.00266 -0.00644 5.32263 R15 5.25561 -0.00034 0.00095 0.00218 0.00312 5.25873 R16 2.03269 0.00120 0.00005 -0.00004 0.00001 2.03271 R17 2.03070 0.00090 -0.00010 -0.00024 -0.00033 2.03036 R18 5.11907 -0.00188 -0.00129 -0.00055 -0.00184 5.11723 R19 3.88764 -0.00467 0.00000 0.00000 0.00000 3.88764 R20 4.71660 -0.00198 -0.00077 0.00074 -0.00003 4.71657 R21 4.60487 -0.00185 -0.00062 -0.00090 -0.00152 4.60335 R22 4.71731 -0.00201 -0.00081 0.00021 -0.00060 4.71670 R23 5.32715 0.00000 -0.00325 -0.00194 -0.00519 5.32196 R24 4.60363 -0.00183 -0.00028 -0.00017 -0.00044 4.60319 R25 6.13477 0.00019 -0.00067 0.00014 -0.00054 6.13424 R26 4.59983 0.00077 -0.00080 0.00219 0.00139 4.60122 R27 5.25369 -0.00032 0.00162 0.00301 0.00463 5.25832 R28 4.76673 0.00093 0.00010 0.00105 0.00115 4.76788 R29 2.59368 0.00009 0.00020 0.00043 0.00063 2.59431 R30 2.02735 -0.00028 0.00017 -0.00016 0.00002 2.02737 R31 2.03124 -0.00047 0.00011 0.00002 0.00014 2.03138 R32 2.64544 0.00102 -0.00050 -0.00053 -0.00103 2.64441 R33 2.03316 -0.00013 -0.00009 0.00004 -0.00005 2.03311 R34 2.03266 0.00120 0.00006 -0.00004 0.00002 2.03268 R35 2.03071 0.00091 -0.00011 -0.00022 -0.00032 2.03039 A1 2.09265 0.00029 0.00031 -0.00049 -0.00018 2.09248 A2 2.09442 0.00030 -0.00026 -0.00013 -0.00038 2.09403 A3 2.00141 -0.00018 0.00011 -0.00017 -0.00006 2.00135 A4 2.11386 -0.00014 0.00024 -0.00027 -0.00003 2.11383 A5 2.06704 -0.00002 -0.00059 0.00016 -0.00043 2.06661 A6 2.05804 0.00007 0.00013 0.00006 0.00019 2.05823 A7 2.07380 -0.00090 0.00023 0.00039 0.00061 2.07442 A8 2.07000 -0.00087 -0.00004 -0.00043 -0.00046 2.06954 A9 1.98792 0.00019 0.00050 -0.00002 0.00047 1.98839 A10 2.09279 0.00028 0.00029 -0.00058 -0.00029 2.09250 A11 2.09438 0.00030 -0.00023 -0.00015 -0.00038 2.09399 A12 2.00141 -0.00018 0.00007 -0.00017 -0.00010 2.00131 A13 2.11416 -0.00016 0.00023 -0.00042 -0.00020 2.11396 A14 2.06688 -0.00002 -0.00059 0.00021 -0.00038 2.06650 A15 2.05786 0.00009 0.00017 0.00018 0.00035 2.05822 A16 2.07370 -0.00089 0.00024 0.00044 0.00068 2.07438 A17 2.07006 -0.00086 -0.00003 -0.00037 -0.00041 2.06966 A18 1.98790 0.00019 0.00054 -0.00002 0.00052 1.98842 D1 -0.53934 0.00014 0.00004 -0.00136 -0.00132 -0.54066 D2 2.92396 0.00044 0.00081 -0.00121 -0.00040 2.92357 D3 3.08000 -0.00079 -0.00038 0.00053 0.00015 3.08015 D4 0.26012 -0.00049 0.00038 0.00069 0.00107 0.26119 D5 -3.13655 -0.00126 -0.00020 -0.00081 -0.00101 -3.13756 D6 0.60263 0.00147 -0.00160 -0.00069 -0.00228 0.60035 D7 -0.31507 -0.00158 -0.00109 -0.00095 -0.00204 -0.31711 D8 -2.85907 0.00116 -0.00248 -0.00082 -0.00331 -2.86238 D9 -0.53911 0.00013 0.00005 -0.00157 -0.00152 -0.54063 D10 2.92435 0.00043 0.00072 -0.00149 -0.00077 2.92357 D11 3.08000 -0.00078 -0.00027 0.00061 0.00034 3.08034 D12 0.26028 -0.00049 0.00040 0.00068 0.00108 0.26136 D13 -3.13645 -0.00126 -0.00007 -0.00090 -0.00097 -3.13742 D14 0.60285 0.00146 -0.00159 -0.00097 -0.00256 0.60029 D15 -0.31511 -0.00157 -0.00087 -0.00097 -0.00184 -0.31695 D16 -2.85901 0.00114 -0.00238 -0.00104 -0.00342 -2.86243 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005535 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-1.456554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976654 3.446094 0.775865 2 6 0 -6.264912 3.780532 0.439238 3 6 0 -7.153235 4.288038 1.393981 4 1 0 -8.155521 4.534615 1.091212 5 1 0 -6.765602 4.918827 2.172588 6 1 0 -6.677465 3.378069 -0.469237 7 1 0 -4.471944 3.981455 1.556658 8 1 0 -4.326920 3.005055 0.041806 9 6 0 -5.323084 1.740728 1.984724 10 6 0 -6.190220 2.263005 2.912097 11 6 0 -7.494384 2.626757 2.558473 12 1 0 -8.141908 3.036124 3.313556 13 1 0 -8.006259 2.045273 1.813978 14 1 0 -5.783364 2.667895 3.822064 15 1 0 -5.701390 1.155015 1.169371 16 1 0 -4.308354 1.520200 2.262627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372871 0.000000 3 C 2.414216 1.399362 0.000000 4 H 3.374836 2.137315 1.075661 0.000000 5 H 2.705571 2.133286 1.074422 1.802462 0.000000 6 H 2.108949 1.075873 2.127435 2.440747 3.059566 7 H 1.072838 2.122199 2.703660 3.753847 2.553214 8 H 1.074948 2.124883 3.385628 4.254291 3.761639 9 C 2.118874 2.726970 3.191742 4.077606 3.495206 10 C 2.726890 2.902327 2.707920 3.512583 2.816261 11 C 3.191860 2.708128 2.057250 2.495972 2.435901 12 H 4.077596 3.512686 2.495903 2.680387 2.596266 13 H 3.495495 2.816616 2.435988 2.596438 3.150419 14 H 3.245874 3.593516 3.224437 4.070543 2.958421 15 H 2.434982 2.782803 3.460366 4.177387 4.037979 16 H 2.523124 3.501709 4.063105 5.025893 4.194859 6 7 8 9 10 6 H 0.000000 7 H 3.054938 0.000000 8 H 2.434208 1.808084 0.000000 9 C 3.246099 2.434859 2.523053 0.000000 10 C 3.593633 2.782581 3.501585 1.372851 0.000000 11 C 3.224725 3.460345 4.063195 2.414287 1.399361 12 H 4.070755 4.177198 5.025879 3.374851 2.137281 13 H 2.958903 4.038118 4.195154 2.705796 2.133371 14 H 4.440611 2.928707 4.065127 2.108866 1.075875 15 H 2.929117 3.106492 2.565779 1.072835 2.122190 16 H 4.065396 2.565723 2.671552 1.074960 2.124851 11 12 13 14 15 11 C 0.000000 12 H 1.075648 0.000000 13 H 1.074436 1.802476 0.000000 14 H 2.127426 2.440677 3.059629 0.000000 15 H 2.703786 3.753962 2.553526 3.054882 0.000000 16 H 3.385673 4.254247 3.761846 2.434071 1.808070 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 -1.028097 -1.203411 -0.256804 2 6 0 -1.422314 -0.006599 0.288183 3 6 0 -0.996207 1.210595 -0.255035 4 1 0 -1.324225 2.126775 0.203292 5 1 0 -0.861181 1.279451 -1.318713 6 1 0 -1.804431 -0.003298 1.293906 7 1 0 -0.835050 -1.273614 -1.309792 8 1 0 -1.319818 -2.127511 0.208440 9 6 0 1.027583 -1.203841 0.256818 10 6 0 1.422209 -0.007189 -0.288173 11 6 0 0.996805 1.210249 0.255045 12 1 0 1.325115 2.126205 -0.203493 13 1 0 0.861899 1.279345 1.318736 14 1 0 1.804167 -0.004123 -1.293958 15 1 0 0.834648 -1.274020 1.309827 16 1 0 1.319005 -2.128034 -0.208454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788364 3.8908152 2.4180281 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 230.2238184225 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) = -231.619256198 A.U. after 10 cycles Convg = 0.3725D-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 0.000924668 0.003845032 -0.002762565 2 6 -0.000148308 0.000034452 -0.000045124 3 6 -0.002453883 -0.012025067 0.008388072 4 1 -0.000006112 0.000011058 0.000024352 5 1 -0.000011110 0.000024670 0.000032668 6 1 -0.000009071 -0.000002322 -0.000021587 7 1 0.000010333 0.000031377 -0.000000047 8 1 0.000022747 0.000019071 -0.000003168 9 6 -0.000671155 -0.003962383 0.002687647 10 6 -0.000102304 0.000047168 0.000136325 11 6 0.002519319 0.012020824 -0.008425318 12 1 -0.000029872 -0.000001512 -0.000009990 13 1 -0.000024285 -0.000003324 -0.000012773 14 1 -0.000002619 0.000005249 0.000027501 15 1 -0.000016903 -0.000025416 -0.000006061 16 1 -0.000001446 -0.000018876 -0.000009931 ------------------------------------------------------------------- Cartesian Forces: Max 0.012025067 RMS 0.003193508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004658646 RMS 0.001054137 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 1.12D+00 RLast= 1.33D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00898 0.01456 0.01977 0.02088 0.02151 Eigenvalues --- 0.02161 0.02715 0.02790 0.02879 0.02901 Eigenvalues --- 0.03043 0.03374 0.03589 0.04499 0.09523 Eigenvalues --- 0.10670 0.13082 0.13202 0.13770 0.14581 Eigenvalues --- 0.15113 0.15144 0.15416 0.15738 0.15974 Eigenvalues --- 0.17252 0.31150 0.31665 0.32576 0.32729 Eigenvalues --- 0.33017 0.33370 0.33494 0.34134 0.35750 Eigenvalues --- 0.37009 0.39297 0.43999 0.44937 0.56298 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16711622D-07. Quartic linear search produced a step of 0.14627. Iteration 1 RMS(Cart)= 0.00044957 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59435 0.00003 0.00009 0.00025 0.00034 2.59469 R2 2.02737 -0.00025 0.00001 0.00005 0.00006 2.02743 R3 2.03136 -0.00048 0.00002 -0.00001 0.00002 2.03137 R4 4.00409 0.00151 0.00000 0.00000 0.00000 4.00409 R5 5.15308 0.00042 0.00020 0.00033 0.00053 5.15361 R6 6.13381 0.00023 0.00015 0.00079 0.00095 6.13476 R7 4.60145 0.00073 0.00014 0.00004 0.00018 4.60163 R8 4.76801 0.00088 0.00018 0.00033 0.00051 4.76853 R9 2.64441 0.00121 -0.00017 0.00006 -0.00011 2.64430 R10 2.03311 -0.00011 -0.00001 0.00004 0.00004 2.03314 R11 5.15323 0.00041 0.00006 0.00038 0.00043 5.15366 R12 5.48460 -0.00032 -0.00010 0.00048 0.00038 5.48499 R13 5.11762 -0.00181 -0.00028 -0.00010 -0.00038 5.11724 R14 5.32263 0.00008 -0.00094 -0.00037 -0.00131 5.32132 R15 5.25873 -0.00037 0.00046 0.00036 0.00081 5.25955 R16 2.03271 0.00117 0.00000 0.00001 0.00001 2.03272 R17 2.03036 0.00101 -0.00005 0.00013 0.00008 2.03044 R18 5.11723 -0.00180 -0.00027 0.00024 -0.00003 5.11720 R19 3.88764 -0.00466 0.00000 0.00000 0.00000 3.88764 R20 4.71657 -0.00200 0.00000 -0.00016 -0.00017 4.71640 R21 4.60335 -0.00182 -0.00022 -0.00004 -0.00026 4.60309 R22 4.71670 -0.00199 -0.00009 -0.00015 -0.00024 4.71646 R23 5.32196 0.00009 -0.00076 -0.00010 -0.00086 5.32111 R24 4.60319 -0.00183 -0.00006 -0.00018 -0.00025 4.60294 R25 6.13424 0.00022 -0.00008 0.00068 0.00060 6.13484 R26 4.60122 0.00074 0.00020 0.00025 0.00045 4.60167 R27 5.25832 -0.00037 0.00068 0.00052 0.00120 5.25952 R28 4.76788 0.00088 0.00017 0.00044 0.00061 4.76849 R29 2.59431 0.00004 0.00009 0.00029 0.00038 2.59470 R30 2.02737 -0.00025 0.00000 0.00007 0.00008 2.02744 R31 2.03138 -0.00049 0.00002 -0.00002 0.00000 2.03138 R32 2.64441 0.00119 -0.00015 0.00001 -0.00014 2.64427 R33 2.03311 -0.00012 -0.00001 0.00005 0.00004 2.03315 R34 2.03268 0.00118 0.00000 0.00004 0.00004 2.03272 R35 2.03039 0.00099 -0.00005 0.00009 0.00004 2.03043 A1 2.09248 0.00029 -0.00003 -0.00017 -0.00020 2.09228 A2 2.09403 0.00031 -0.00006 0.00004 -0.00001 2.09402 A3 2.00135 -0.00020 -0.00001 -0.00010 -0.00011 2.00124 A4 2.11383 -0.00013 0.00000 -0.00011 -0.00011 2.11372 A5 2.06661 -0.00001 -0.00006 0.00005 -0.00002 2.06659 A6 2.05823 0.00006 0.00003 0.00008 0.00011 2.05834 A7 2.07442 -0.00092 0.00009 0.00010 0.00019 2.07460 A8 2.06954 -0.00077 -0.00007 0.00025 0.00018 2.06972 A9 1.98839 0.00016 0.00007 -0.00017 -0.00010 1.98829 A10 2.09250 0.00029 -0.00004 -0.00015 -0.00019 2.09231 A11 2.09399 0.00031 -0.00006 0.00008 0.00002 2.09401 A12 2.00131 -0.00019 -0.00001 -0.00006 -0.00008 2.00124 A13 2.11396 -0.00014 -0.00003 -0.00018 -0.00021 2.11375 A14 2.06650 0.00000 -0.00006 0.00014 0.00008 2.06658 A15 2.05822 0.00006 0.00005 0.00004 0.00010 2.05831 A16 2.07438 -0.00091 0.00010 0.00009 0.00019 2.07457 A17 2.06966 -0.00078 -0.00006 0.00012 0.00006 2.06972 A18 1.98842 0.00016 0.00008 -0.00020 -0.00012 1.98830 D1 -0.54066 0.00013 -0.00019 -0.00024 -0.00044 -0.54110 D2 2.92357 0.00039 -0.00006 -0.00033 -0.00039 2.92318 D3 3.08015 -0.00076 0.00002 0.00033 0.00036 3.08051 D4 0.26119 -0.00050 0.00016 0.00025 0.00040 0.26160 D5 -3.13756 -0.00126 -0.00015 0.00009 -0.00006 -3.13762 D6 0.60035 0.00141 -0.00033 -0.00017 -0.00050 0.59985 D7 -0.31711 -0.00153 -0.00030 0.00017 -0.00013 -0.31724 D8 -2.86238 0.00113 -0.00048 -0.00009 -0.00057 -2.86295 D9 -0.54063 0.00013 -0.00022 -0.00020 -0.00043 -0.54105 D10 2.92357 0.00039 -0.00011 -0.00023 -0.00034 2.92323 D11 3.08034 -0.00076 0.00005 0.00012 0.00017 3.08052 D12 0.26136 -0.00050 0.00016 0.00010 0.00025 0.26161 D13 -3.13742 -0.00126 -0.00014 -0.00001 -0.00015 -3.13757 D14 0.60029 0.00141 -0.00037 0.00002 -0.00035 0.59994 D15 -0.31695 -0.00154 -0.00027 0.00003 -0.00024 -0.31719 D16 -2.86243 0.00114 -0.00050 0.00007 -0.00043 -2.86286 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-1.443231D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0728 -DE/DX = -0.0003 ! ! R3 R(1,8) 1.0749 -DE/DX = -0.0005 ! ! R4 R(1,9) 2.1189 -DE/DX = 0.0015 ! ! R5 R(1,10) 2.7269 -DE/DX = 0.0004 ! ! R6 R(1,14) 3.2459 -DE/DX = 0.0002 ! ! R7 R(1,15) 2.435 -DE/DX = 0.0007 ! ! R8 R(1,16) 2.5231 -DE/DX = 0.0009 ! ! R9 R(2,3) 1.3994 -DE/DX = 0.0012 ! ! R10 R(2,6) 1.0759 -DE/DX = -0.0001 ! ! R11 R(2,9) 2.727 -DE/DX = 0.0004 ! ! R12 R(2,10) 2.9023 -DE/DX = -0.0003 ! ! R13 R(2,11) 2.7081 -DE/DX = -0.0018 ! ! R14 R(2,13) 2.8166 -DE/DX = 0.0001 ! ! R15 R(2,15) 2.7828 -DE/DX = -0.0004 ! ! R16 R(3,4) 1.0757 -DE/DX = 0.0012 ! ! R17 R(3,5) 1.0744 -DE/DX = 0.001 ! ! R18 R(3,10) 2.7079 -DE/DX = -0.0018 ! ! R19 R(3,11) 2.0572 -DE/DX = -0.0047 ! ! R20 R(3,12) 2.4959 -DE/DX = -0.002 ! ! R21 R(3,13) 2.436 -DE/DX = -0.0018 ! ! R22 R(4,11) 2.496 -DE/DX = -0.002 ! ! R23 R(5,10) 2.8163 -DE/DX = 0.0001 ! ! R24 R(5,11) 2.4359 -DE/DX = -0.0018 ! ! R25 R(6,9) 3.2461 -DE/DX = 0.0002 ! ! R26 R(7,9) 2.4349 -DE/DX = 0.0007 ! ! R27 R(7,10) 2.7826 -DE/DX = -0.0004 ! ! R28 R(8,9) 2.5231 -DE/DX = 0.0009 ! ! R29 R(9,10) 1.3729 -DE/DX = 0.0 ! ! R30 R(9,15) 1.0728 -DE/DX = -0.0003 ! ! R31 R(9,16) 1.075 -DE/DX = -0.0005 ! ! R32 R(10,11) 1.3994 -DE/DX = 0.0012 ! ! R33 R(10,14) 1.0759 -DE/DX = -0.0001 ! ! R34 R(11,12) 1.0756 -DE/DX = 0.0012 ! ! R35 R(11,13) 1.0744 -DE/DX = 0.001 ! ! A1 A(2,1,7) 119.8902 -DE/DX = 0.0003 ! ! A2 A(2,1,8) 119.9793 -DE/DX = 0.0003 ! ! A3 A(7,1,8) 114.669 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 121.1136 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 118.4079 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.9278 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.8553 -DE/DX = -0.0009 ! ! A8 A(2,3,5) 118.5757 -DE/DX = -0.0008 ! ! A9 A(4,3,5) 113.9266 -DE/DX = 0.0002 ! ! A10 A(10,9,15) 119.8912 -DE/DX = 0.0003 ! ! A11 A(10,9,16) 119.9769 -DE/DX = 0.0003 ! ! A12 A(15,9,16) 114.6669 -DE/DX = -0.0002 ! ! A13 A(9,10,11) 121.1211 -DE/DX = -0.0001 ! ! A14 A(9,10,14) 118.4018 -DE/DX = 0.0 ! ! A15 A(11,10,14) 117.927 -DE/DX = 0.0001 ! ! A16 A(10,11,12) 118.8532 -DE/DX = -0.0009 ! ! A17 A(10,11,13) 118.5826 -DE/DX = -0.0008 ! ! A18 A(12,11,13) 113.928 -DE/DX = 0.0002 ! ! D1 D(7,1,2,3) -30.9777 -DE/DX = 0.0001 ! ! D2 D(7,1,2,6) 167.508 -DE/DX = 0.0004 ! ! D3 D(8,1,2,3) 176.4797 -DE/DX = -0.0008 ! ! D4 D(8,1,2,6) 14.9654 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) -179.769 -DE/DX = -0.0013 ! ! D6 D(1,2,3,5) 34.3976 -DE/DX = 0.0014 ! ! D7 D(6,2,3,4) -18.1689 -DE/DX = -0.0015 ! ! D8 D(6,2,3,5) -164.0023 -DE/DX = 0.0011 ! ! D9 D(15,9,10,11) -30.9756 -DE/DX = 0.0001 ! ! D10 D(15,9,10,14) 167.5084 -DE/DX = 0.0004 ! ! D11 D(16,9,10,11) 176.4906 -DE/DX = -0.0008 ! ! D12 D(16,9,10,14) 14.9747 -DE/DX = -0.0005 ! ! D13 D(9,10,11,12) -179.7608 -DE/DX = -0.0013 ! ! D14 D(9,10,11,13) 34.3941 -DE/DX = 0.0014 ! ! D15 D(14,10,11,12) -18.1601 -DE/DX = -0.0015 ! ! D16 D(14,10,11,13) -164.0052 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976654 3.446094 0.775865 2 6 0 -6.264912 3.780532 0.439238 3 6 0 -7.153235 4.288038 1.393981 4 1 0 -8.155521 4.534615 1.091212 5 1 0 -6.765602 4.918827 2.172588 6 1 0 -6.677465 3.378069 -0.469237 7 1 0 -4.471944 3.981455 1.556658 8 1 0 -4.326920 3.005055 0.041806 9 6 0 -5.323084 1.740728 1.984724 10 6 0 -6.190220 2.263005 2.912097 11 6 0 -7.494384 2.626757 2.558473 12 1 0 -8.141908 3.036124 3.313556 13 1 0 -8.006259 2.045273 1.813978 14 1 0 -5.783364 2.667895 3.822064 15 1 0 -5.701390 1.155015 1.169371 16 1 0 -4.308354 1.520200 2.262627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372871 0.000000 3 C 2.414216 1.399362 0.000000 4 H 3.374836 2.137315 1.075661 0.000000 5 H 2.705571 2.133286 1.074422 1.802462 0.000000 6 H 2.108949 1.075873 2.127435 2.440747 3.059566 7 H 1.072838 2.122199 2.703660 3.753847 2.553214 8 H 1.074948 2.124883 3.385628 4.254291 3.761639 9 C 2.118874 2.726970 3.191742 4.077606 3.495206 10 C 2.726890 2.902327 2.707920 3.512583 2.816261 11 C 3.191860 2.708128 2.057250 2.495972 2.435901 12 H 4.077596 3.512686 2.495903 2.680387 2.596266 13 H 3.495495 2.816616 2.435988 2.596438 3.150419 14 H 3.245874 3.593516 3.224437 4.070543 2.958421 15 H 2.434982 2.782803 3.460366 4.177387 4.037979 16 H 2.523124 3.501709 4.063105 5.025893 4.194859 6 7 8 9 10 6 H 0.000000 7 H 3.054938 0.000000 8 H 2.434208 1.808084 0.000000 9 C 3.246099 2.434859 2.523053 0.000000 10 C 3.593633 2.782581 3.501585 1.372851 0.000000 11 C 3.224725 3.460345 4.063195 2.414287 1.399361 12 H 4.070755 4.177198 5.025879 3.374851 2.137281 13 H 2.958903 4.038118 4.195154 2.705796 2.133371 14 H 4.440611 2.928707 4.065127 2.108866 1.075875 15 H 2.929117 3.106492 2.565779 1.072835 2.122190 16 H 4.065396 2.565723 2.671552 1.074960 2.124851 11 12 13 14 15 11 C 0.000000 12 H 1.075648 0.000000 13 H 1.074436 1.802476 0.000000 14 H 2.127426 2.440677 3.059629 0.000000 15 H 2.703786 3.753962 2.553526 3.054882 0.000000 16 H 3.385673 4.254247 3.761846 2.434071 1.808070 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 -1.028097 -1.203411 -0.256804 2 6 0 -1.422314 -0.006599 0.288183 3 6 0 -0.996207 1.210595 -0.255035 4 1 0 -1.324225 2.126775 0.203292 5 1 0 -0.861181 1.279451 -1.318713 6 1 0 -1.804431 -0.003298 1.293906 7 1 0 -0.835050 -1.273614 -1.309792 8 1 0 -1.319818 -2.127511 0.208440 9 6 0 1.027583 -1.203841 0.256818 10 6 0 1.422209 -0.007189 -0.288173 11 6 0 0.996805 1.210249 0.255045 12 1 0 1.325115 2.126205 -0.203493 13 1 0 0.861899 1.279345 1.318736 14 1 0 1.804167 -0.004123 -1.293958 15 1 0 0.834648 -1.274020 1.309827 16 1 0 1.319005 -2.128034 -0.208454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788364 3.8908152 2.4180281 ********************************************************************** 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 -- -11.17207 -11.17157 -11.16815 -11.16758 -11.15124 Alpha occ. eigenvalues -- -11.15123 -1.09596 -1.03520 -0.94897 -0.87487 Alpha occ. eigenvalues -- -0.76179 -0.74738 -0.65400 -0.63333 -0.60526 Alpha occ. eigenvalues -- -0.57491 -0.52917 -0.50929 -0.50385 -0.50234 Alpha occ. eigenvalues -- -0.47979 -0.32314 -0.29018 Alpha virt. eigenvalues -- 0.15462 0.18756 0.28080 0.28805 0.31088 Alpha virt. eigenvalues -- 0.32747 0.33062 0.33264 0.37754 0.38063 Alpha virt. eigenvalues -- 0.38581 0.38807 0.41794 0.53362 0.53955 Alpha virt. eigenvalues -- 0.57726 0.57916 0.87923 0.88231 0.89150 Alpha virt. eigenvalues -- 0.93483 0.97916 0.98698 1.06909 1.07076 Alpha virt. eigenvalues -- 1.07345 1.08884 1.12566 1.13580 1.19574 Alpha virt. eigenvalues -- 1.25552 1.29368 1.29892 1.31721 1.33475 Alpha virt. eigenvalues -- 1.34501 1.38276 1.40537 1.41654 1.43420 Alpha virt. eigenvalues -- 1.46083 1.49597 1.61148 1.64079 1.66517 Alpha virt. eigenvalues -- 1.76832 1.91923 1.98971 2.27588 2.27817 Alpha virt. eigenvalues -- 2.72276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346191 0.461049 -0.109918 0.003307 0.000703 -0.042406 2 C 0.461049 5.291038 0.417841 -0.044486 -0.050320 0.406987 3 C -0.109918 0.417841 5.340627 0.387601 0.395192 -0.041110 4 H 0.003307 -0.044486 0.387601 0.473962 -0.023987 -0.002281 5 H 0.000703 -0.050320 0.395192 -0.023987 0.475696 0.002222 6 H -0.042406 0.406987 -0.041110 -0.002281 0.002222 0.466878 7 H 0.398915 -0.050912 0.000406 -0.000030 0.001831 0.002260 8 H 0.389370 -0.045891 0.003204 -0.000060 -0.000031 -0.002285 9 C 0.062520 -0.045429 -0.017775 0.000173 0.000404 0.000087 10 C -0.045436 -0.046358 -0.049974 0.000892 -0.004752 0.000019 11 C -0.017772 -0.049947 0.128366 -0.010770 -0.018129 0.000283 12 H 0.000173 0.000892 -0.010770 -0.000116 -0.000377 -0.000013 13 H 0.000404 -0.004746 -0.018120 -0.000377 0.000794 0.000327 14 H 0.000087 0.000019 0.000284 -0.000013 0.000327 0.000004 15 H -0.016125 -0.005743 0.000413 -0.000009 -0.000001 0.000359 16 H -0.007157 0.000773 0.000148 0.000000 -0.000008 -0.000012 7 8 9 10 11 12 1 C 0.398915 0.389370 0.062520 -0.045436 -0.017772 0.000173 2 C -0.050912 -0.045891 -0.045429 -0.046358 -0.049947 0.000892 3 C 0.000406 0.003204 -0.017775 -0.049974 0.128366 -0.010770 4 H -0.000030 -0.000060 0.000173 0.000892 -0.010770 -0.000116 5 H 0.001831 -0.000031 0.000404 -0.004752 -0.018129 -0.000377 6 H 0.002260 -0.002285 0.000087 0.000019 0.000283 -0.000013 7 H 0.469246 -0.023801 -0.016134 -0.005748 0.000413 -0.000009 8 H -0.023801 0.469575 -0.007157 0.000773 0.000148 0.000000 9 C -0.016134 -0.007157 5.346215 0.461038 -0.109894 0.003307 10 C -0.005748 0.000773 0.461038 5.291045 0.417847 -0.044494 11 C 0.000413 0.000148 -0.109894 0.417847 5.340601 0.387599 12 H -0.000009 0.000000 0.003307 -0.044494 0.387599 0.473961 13 H -0.000001 -0.000008 0.000703 -0.050305 0.395189 -0.023986 14 H 0.000360 -0.000012 -0.042420 0.406989 -0.041111 -0.002282 15 H 0.000760 -0.000472 0.398911 -0.050911 0.000406 -0.000030 16 H -0.000472 -0.000209 0.389373 -0.045897 0.003204 -0.000060 13 14 15 16 1 C 0.000404 0.000087 -0.016125 -0.007157 2 C -0.004746 0.000019 -0.005743 0.000773 3 C -0.018120 0.000284 0.000413 0.000148 4 H -0.000377 -0.000013 -0.000009 0.000000 5 H 0.000794 0.000327 -0.000001 -0.000008 6 H 0.000327 0.000004 0.000359 -0.000012 7 H -0.000001 0.000360 0.000760 -0.000472 8 H -0.000008 -0.000012 -0.000472 -0.000209 9 C 0.000703 -0.042420 0.398911 0.389373 10 C -0.050305 0.406989 -0.050911 -0.045897 11 C 0.395189 -0.041111 0.000406 0.003204 12 H -0.023986 -0.002282 -0.000030 -0.000060 13 H 0.475666 0.002222 0.001830 -0.000031 14 H 0.002222 0.466891 0.002260 -0.002286 15 H 0.001830 0.002260 0.469246 -0.023803 16 H -0.000031 -0.002286 -0.023803 0.469589 Mulliken atomic charges: 1 1 C -0.423905 2 C -0.234767 3 C -0.426415 4 H 0.216196 5 H 0.220435 6 H 0.208680 7 H 0.222916 8 H 0.216857 9 C -0.423923 10 C -0.234728 11 C -0.426433 12 H 0.216207 13 H 0.220439 14 H 0.208680 15 H 0.222909 16 H 0.216850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015868 2 C -0.026086 3 C 0.010216 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.015836 10 C -0.026047 11 C 0.010213 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): = 578.9184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0340 Z= -0.0001 Tot= 0.0340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2214 YY= -35.6461 ZZ= -36.7786 XY= 0.0017 XZ= -1.9868 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3393 YY= 3.2359 ZZ= 2.1034 XY= 0.0017 XZ= -1.9868 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.6835 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.5322 XXZ= 0.0013 XZZ= 0.0007 YZZ= -0.0825 YYZ= 0.0002 XYZ= 0.1203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.0485 YYYY= -308.1921 ZZZZ= -86.7377 XXXY= 0.0116 XXXZ= -13.3893 YYYX= 0.0031 YYYZ= 0.0019 ZZZX= -2.6628 ZZZY= 0.0014 XXYY= -113.3228 XXZZ= -75.3937 YYZZ= -68.8192 XXYZ= 0.0011 YYXZ= -4.0722 ZZXY= 0.0007 N-N= 2.302238184225D+02 E-N=-9.987665693183D+02 KE= 2.311829482502D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=modredun dant hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.9766537 147,3.4460944573,0.7758651123|C,-6.264911791,3.7805319549,0.4392379833 |C,-7.15323492,4.2880375668,1.393981075|H,-8.1555211559,4.5346146671,1 .0912120858|H,-6.7656024398,4.9188268779,2.1725882692|H,-6.6774653203, 3.3780690314,-0.4692368887|H,-4.4719441594,3.9814551283,1.5566580161|H ,-4.3269198036,3.0050550714,0.041805568|C,-5.3230837226,1.7407278733,1 .9847236732|C,-6.1902197159,2.2630052541,2.9120973013|C,-7.4943842615, 2.6267572582,2.558473202|H,-8.1419083861,3.0361237001,3.3135562931|H,- 8.0062589923,2.045273261,1.8139782058|H,-5.7833640153,2.6678951714,3.8 220635717|H,-5.7013904367,1.1550148621,1.169370983|H,-4.3083542248,1.5 201995149,2.262626929||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6192 562|RMSD=3.725e-009|RMSF=3.194e-003|Thermal=0.|Dipole=0.0120461,-0.004 8228,-0.0032293|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:13:04 2011.