Entering Link 1 = C:\G03W\l1.exe PID= 3036. 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 09-Dec-2010 ****************************************** %chk=Gauche1.chk %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Gauche1Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 C 3 B8 1 A7 6 D6 0 H 9 B9 3 A8 1 D7 0 H 9 B10 3 A9 1 D8 0 C 9 B11 3 A10 1 D9 0 H 12 B12 9 A11 3 D10 0 C 12 B13 9 A12 3 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.54 B3 1.07 B4 1.07 B5 1.3552 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 109.47122 A3 109.47122 A4 120. A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -89.99995 D2 30.00006 D3 -150.00004 D4 -180. D5 0. D6 -30.00004 D7 59.99998 D8 180. D9 -60.00002 D10 -90.00001 D11 90.00002 D12 0. D13 180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,6) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,9) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,9) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,9) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(3,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(3,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -89.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 30.0001 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 150.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -150.0 estimate D2E/DX2 ! ! D6 D(6,1,3,9) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9999 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(4,3,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(3,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(3,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 6 0 1.333679 0.000000 -0.770000 4 1 0 1.642562 1.008806 -0.948333 5 1 0 2.079387 -0.504404 -0.191730 6 6 0 -1.173638 0.000002 -0.677600 7 1 0 -2.100285 0.000002 -0.142600 8 1 0 -1.173638 0.000003 -1.747600 9 6 0 1.149536 -0.725962 -2.115612 10 1 0 0.403828 -0.221558 -2.693882 11 1 0 2.076183 -0.725962 -2.650612 12 6 0 0.704976 -2.177888 -1.858946 13 1 0 1.437435 -2.949791 -1.746833 14 6 0 -0.613927 -2.477935 -1.775078 15 1 0 -1.346386 -1.706032 -1.887192 16 1 0 -0.922809 -3.486741 -1.596745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790943 1.070000 0.000000 5 H 2.148263 2.483996 1.070000 1.747303 0.000000 6 C 1.355200 2.105120 2.509019 3.003658 3.327561 7 H 2.105120 2.425200 3.490808 3.959267 4.210284 8 H 2.105120 3.052261 2.691159 3.096367 3.641061 9 C 2.514809 3.463607 1.540000 2.148263 2.148263 10 H 2.732977 3.791962 2.148263 2.468846 3.024610 11 H 3.444314 4.322095 2.148263 2.468846 2.468846 12 C 2.948876 3.717380 2.514810 3.444314 2.732978 13 H 3.717380 4.324585 3.109057 4.043534 2.968226 14 C 3.109336 3.822504 3.308098 4.234691 3.695370 15 H 2.878331 3.669916 3.367701 4.145553 4.006797 16 H 3.944431 4.485585 4.234691 5.216465 4.458877 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.827019 3.870547 2.461624 0.000000 10 H 2.569607 3.581719 1.852819 1.070000 0.000000 11 H 3.870547 4.925447 3.450187 1.070000 1.747303 12 C 3.109336 3.944431 2.878332 1.540000 2.148263 13 H 4.081940 4.877530 3.939415 2.272510 3.067328 14 C 2.767292 3.318797 2.540514 2.509019 2.640315 15 H 2.098453 2.553922 1.720431 2.691159 2.432624 16 H 3.614570 3.957065 3.499008 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 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 -1.418226 0.281420 -0.467316 2 1 0 -2.004229 0.486650 -1.338740 3 6 0 -0.920015 -1.149897 -0.193972 4 1 0 -1.646707 -1.675071 0.389989 5 1 0 -0.772897 -1.659867 -1.123051 6 6 0 -1.114455 1.281047 0.395839 7 1 0 -1.460614 2.275534 0.205919 8 1 0 -0.528453 1.075817 1.267265 9 6 0 0.412348 -1.091382 0.576082 10 1 0 0.265230 -0.581412 1.505161 11 1 0 0.758508 -2.085869 0.766003 12 6 0 1.458242 -0.335525 -0.264386 13 1 0 2.083188 -0.870797 -0.948364 14 6 0 1.587108 1.007574 -0.137710 15 1 0 0.962162 1.542845 0.546268 16 1 0 2.313800 1.532747 -0.721672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539345 3.4227414 2.3508623 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 228.5941006381 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) = -231.655863277 A.U. after 12 cycles Convg = 0.8074D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17220 -11.16769 -11.16510 -11.16404 -11.15625 Alpha occ. eigenvalues -- -11.15144 -1.10106 -1.02334 -0.97251 -0.86608 Alpha occ. eigenvalues -- -0.77871 -0.72475 -0.66834 -0.63303 -0.60366 Alpha occ. eigenvalues -- -0.57741 -0.55618 -0.52627 -0.49078 -0.48289 Alpha occ. eigenvalues -- -0.45932 -0.36332 -0.32467 Alpha virt. eigenvalues -- 0.16928 0.19682 0.28137 0.28907 0.31036 Alpha virt. eigenvalues -- 0.33651 0.36307 0.36565 0.37063 0.38134 Alpha virt. eigenvalues -- 0.38577 0.41831 0.45325 0.49386 0.53699 Alpha virt. eigenvalues -- 0.57676 0.59582 0.87204 0.93336 0.94569 Alpha virt. eigenvalues -- 0.95884 0.98646 1.01874 1.02278 1.05190 Alpha virt. eigenvalues -- 1.07024 1.08588 1.09683 1.15517 1.17113 Alpha virt. eigenvalues -- 1.20082 1.25150 1.29484 1.32493 1.35435 Alpha virt. eigenvalues -- 1.36883 1.39536 1.40503 1.43510 1.43824 Alpha virt. eigenvalues -- 1.46733 1.48256 1.61924 1.63029 1.70547 Alpha virt. eigenvalues -- 1.76988 1.86583 1.94874 2.17597 2.36559 Alpha virt. eigenvalues -- 2.53681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276351 0.404078 0.281079 -0.045019 -0.045372 0.537664 2 H 0.404078 0.442729 -0.030140 0.000696 -0.001751 -0.040360 3 C 0.281079 -0.030140 5.446844 0.385701 0.383945 -0.088886 4 H -0.045019 0.000696 0.385701 0.490549 -0.023711 0.000224 5 H -0.045372 -0.001751 0.383945 -0.023711 0.504194 0.002761 6 C 0.537664 -0.040360 -0.088886 0.000224 0.002761 5.294060 7 H -0.046585 -0.001479 0.002434 -0.000058 -0.000041 0.394528 8 H -0.055788 0.001881 -0.001654 0.000060 0.000058 0.408380 9 C -0.077730 0.001953 0.244767 -0.041578 -0.041875 -0.015794 10 H -0.002603 -0.000018 -0.046169 -0.001661 0.003259 -0.004055 11 H 0.003826 -0.000026 -0.041816 -0.000958 -0.001763 0.000166 12 C -0.014039 -0.000029 -0.100546 0.004070 0.000660 0.000530 13 H -0.000028 -0.000002 0.001035 -0.000031 0.000554 -0.000023 14 C -0.005827 -0.000219 0.001814 -0.000097 0.000394 -0.035006 15 H -0.002505 0.000008 0.000601 -0.000013 0.000005 -0.017640 16 H 0.000228 0.000003 -0.000088 0.000001 -0.000003 0.000737 7 8 9 10 11 12 1 C -0.046585 -0.055788 -0.077730 -0.002603 0.003826 -0.014039 2 H -0.001479 0.001881 0.001953 -0.000018 -0.000026 -0.000029 3 C 0.002434 -0.001654 0.244767 -0.046169 -0.041816 -0.100546 4 H -0.000058 0.000060 -0.041578 -0.001661 -0.000958 0.004070 5 H -0.000041 0.000058 -0.041875 0.003259 -0.001763 0.000660 6 C 0.394528 0.408380 -0.015794 -0.004055 0.000166 0.000530 7 H 0.455226 -0.019288 0.000163 0.000029 -0.000001 0.000015 8 H -0.019288 0.478477 -0.002102 0.001002 0.000063 0.000539 9 C 0.000163 -0.002102 5.457154 0.395859 0.392492 0.282224 10 H 0.000029 0.001002 0.395859 0.495642 -0.022789 -0.047109 11 H -0.000001 0.000063 0.392492 -0.022789 0.485563 -0.040129 12 C 0.000015 0.000539 0.282224 -0.047109 -0.040129 5.311612 13 H 0.000000 -0.000015 -0.031269 0.001595 -0.001477 0.402280 14 C 0.000499 -0.010304 -0.086823 0.000161 0.002426 0.531488 15 H -0.000258 -0.004697 -0.002302 0.000581 -0.000002 -0.055784 16 H -0.000017 0.000144 0.002590 0.000042 -0.000049 -0.049976 13 14 15 16 1 C -0.000028 -0.005827 -0.002505 0.000228 2 H -0.000002 -0.000219 0.000008 0.000003 3 C 0.001035 0.001814 0.000601 -0.000088 4 H -0.000031 -0.000097 -0.000013 0.000001 5 H 0.000554 0.000394 0.000005 -0.000003 6 C -0.000023 -0.035006 -0.017640 0.000737 7 H 0.000000 0.000499 -0.000258 -0.000017 8 H -0.000015 -0.010304 -0.004697 0.000144 9 C -0.031269 -0.086823 -0.002302 0.002590 10 H 0.001595 0.000161 0.000581 0.000042 11 H -0.001477 0.002426 -0.000002 -0.000049 12 C 0.402280 0.531488 -0.055784 -0.049976 13 H 0.447434 -0.039953 0.001973 -0.001531 14 C -0.039953 5.231928 0.408904 0.394719 15 H 0.001973 0.408904 0.475640 -0.019478 16 H -0.001531 0.394719 -0.019478 0.467496 Mulliken atomic charges: 1 1 C -0.207730 2 H 0.222676 3 C -0.438922 4 H 0.231824 5 H 0.218684 6 C -0.437290 7 H 0.214831 8 H 0.203245 9 C -0.477728 10 H 0.226233 11 H 0.224474 12 C -0.225804 13 H 0.219458 14 C -0.394102 15 H 0.214968 16 H 0.205182 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014946 2 H 0.000000 3 C 0.011586 4 H 0.000000 5 H 0.000000 6 C -0.019213 7 H 0.000000 8 H 0.000000 9 C -0.027021 10 H 0.000000 11 H 0.000000 12 C -0.006346 13 H 0.000000 14 C 0.026048 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 598.6393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -0.3342 Z= -0.1328 Tot= 0.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0848 YY= -36.6560 ZZ= -38.6755 XY= -0.1477 XZ= -0.0762 YZ= 0.6401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2793 YY= 2.1494 ZZ= 0.1299 XY= -0.1477 XZ= -0.0762 YZ= 0.6401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0655 YYY= 1.6430 ZZZ= 0.0040 XYY= 0.0384 XXY= -0.6511 XXZ= -8.6366 XZZ= -1.0022 YZZ= -0.6990 YYZ= 0.3516 XYZ= 1.1894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.8335 YYYY= -291.5478 ZZZZ= -103.7636 XXXY= 3.3124 XXXZ= -5.4612 YYYX= -5.5209 YYYZ= 0.0222 ZZZX= 2.5760 ZZZY= 2.2614 XXYY= -112.6418 XXZZ= -84.0221 YYZZ= -67.8356 XXYZ= -5.3546 YYXZ= -1.8443 ZZXY= 0.1201 N-N= 2.285941006381D+02 E-N=-9.954744638819D+02 KE= 2.312325854249D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034629086 0.009976351 -0.038637174 2 1 0.002545225 -0.000762581 0.002193421 3 6 -0.023324900 -0.006856470 0.008504950 4 1 0.005846641 0.010438149 0.000639928 5 1 0.008399183 -0.002925249 0.005500596 6 6 0.043293933 0.019491424 0.041687792 7 1 -0.004351274 0.000324975 -0.003294121 8 1 -0.009104549 0.010022553 0.007457256 9 6 0.002976522 -0.025541261 0.012109551 10 1 0.001023902 0.003131908 -0.008298075 11 1 0.007764666 0.002277306 -0.007057243 12 6 -0.052111788 0.006183916 -0.008841545 13 1 0.004650301 0.001007241 0.001454391 14 6 0.052032154 -0.004426429 -0.010576573 15 1 -0.000428194 -0.020820119 -0.003867507 16 1 -0.004582733 -0.001521716 0.001024352 ------------------------------------------------------------------- Cartesian Forces: Max 0.052111788 RMS 0.017767100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108223693 RMS 0.026429761 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47175580D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.24801268 RMS(Int)= 0.00883818 Iteration 2 RMS(Cart)= 0.01565405 RMS(Int)= 0.00058832 Iteration 3 RMS(Cart)= 0.00009687 RMS(Int)= 0.00058504 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00219 0.00000 0.00174 0.00174 2.02374 R2 2.91018 0.00665 0.00000 0.00632 0.00632 2.91650 R3 2.56096 -0.04877 0.00000 -0.02921 -0.02921 2.53175 R4 2.02201 0.01142 0.00000 0.00904 0.00904 2.03105 R5 2.02201 0.01021 0.00000 0.00808 0.00808 2.03008 R6 2.91018 0.03838 0.00000 0.03650 0.03650 2.94668 R7 2.02201 0.00212 0.00000 0.00168 0.00168 2.02369 R8 2.02201 -0.00746 0.00000 -0.00590 -0.00590 2.01610 R9 2.02201 0.00525 0.00000 0.00415 0.00415 2.02616 R10 2.02201 0.01025 0.00000 0.00812 0.00812 2.03012 R11 2.91018 0.01512 0.00000 0.01438 0.01438 2.92455 R12 2.02201 0.00261 0.00000 0.00207 0.00207 2.02407 R13 2.56096 -0.04067 0.00000 -0.02436 -0.02436 2.53660 R14 2.02201 -0.01432 0.00000 -0.01134 -0.01134 2.01067 R15 2.02201 0.00293 0.00000 0.00232 0.00232 2.02432 A1 2.09440 -0.02734 0.00000 -0.03118 -0.03134 2.06306 A2 2.09440 -0.02219 0.00000 -0.02429 -0.02445 2.06994 A3 2.09440 0.04953 0.00000 0.05547 0.05531 2.14970 A4 1.91063 -0.04697 0.00000 -0.05725 -0.05816 1.85248 A5 1.91063 -0.01732 0.00000 -0.01064 -0.01017 1.90046 A6 1.91063 0.10822 0.00000 0.12509 0.12525 2.03588 A7 1.91063 0.01253 0.00000 0.00135 0.00001 1.91065 A8 1.91063 -0.01358 0.00000 -0.00774 -0.00715 1.90349 A9 1.91063 -0.04288 0.00000 -0.05080 -0.05146 1.85918 A10 2.09440 0.00064 0.00000 0.00086 0.00079 2.09519 A11 2.09440 0.00888 0.00000 0.01189 0.01183 2.10622 A12 2.09440 -0.00953 0.00000 -0.01275 -0.01282 2.08158 A13 1.91063 -0.00181 0.00000 0.01204 0.01028 1.92091 A14 1.91063 -0.02606 0.00000 -0.04040 -0.03948 1.87115 A15 1.91063 0.05537 0.00000 0.06456 0.06384 1.97447 A16 1.91063 0.00422 0.00000 -0.00361 -0.00355 1.90708 A17 1.91063 -0.00155 0.00000 0.01450 0.01264 1.92327 A18 1.91063 -0.03017 0.00000 -0.04709 -0.04614 1.86449 A19 2.09440 -0.04121 0.00000 -0.04701 -0.04704 2.04735 A20 2.09440 0.07459 0.00000 0.08353 0.08349 2.17789 A21 2.09440 -0.03338 0.00000 -0.03652 -0.03656 2.05783 A22 2.09440 0.01595 0.00000 0.02136 0.02133 2.11572 A23 2.09440 -0.00401 0.00000 -0.00537 -0.00540 2.08900 A24 2.09440 -0.01194 0.00000 -0.01598 -0.01601 2.07838 D1 -1.57080 0.00733 0.00000 0.00189 0.00084 -1.56995 D2 0.52360 -0.01670 0.00000 -0.03803 -0.03824 0.48536 D3 2.61799 -0.01354 0.00000 -0.03016 -0.02898 2.58902 D4 1.57080 -0.00575 0.00000 -0.03187 -0.03287 1.53793 D5 -2.61799 -0.02978 0.00000 -0.07179 -0.07195 -2.68995 D6 -0.52360 -0.02663 0.00000 -0.06393 -0.06269 -0.58629 D7 0.00000 -0.00626 0.00000 -0.01621 -0.01625 -0.01625 D8 3.14159 -0.01532 0.00000 -0.03762 -0.03766 3.10394 D9 3.14159 0.00683 0.00000 0.01755 0.01759 -3.12400 D10 0.00000 -0.00223 0.00000 -0.00386 -0.00382 -0.00382 D11 1.04720 -0.00288 0.00000 -0.01174 -0.01058 1.03662 D12 -3.14159 -0.01478 0.00000 -0.03353 -0.03255 3.10905 D13 -1.04720 -0.03379 0.00000 -0.07640 -0.07608 -1.12327 D14 -1.04720 -0.00331 0.00000 -0.01348 -0.01340 -1.06059 D15 1.04720 -0.01521 0.00000 -0.03527 -0.03536 1.01184 D16 3.14159 -0.03422 0.00000 -0.07814 -0.07889 3.06270 D17 3.14159 0.01592 0.00000 0.02072 0.02048 -3.12111 D18 -1.04720 0.00402 0.00000 -0.00107 -0.00148 -1.04868 D19 1.04720 -0.01499 0.00000 -0.04394 -0.04501 1.00219 D20 -1.57080 0.02123 0.00000 0.04961 0.05026 -1.52054 D21 1.57080 0.02774 0.00000 0.06640 0.06701 1.63780 D22 2.61799 -0.00952 0.00000 -0.01355 -0.01394 2.60406 D23 -0.52360 -0.00301 0.00000 0.00324 0.00281 -0.52079 D24 0.52360 0.00474 0.00000 0.01083 0.01063 0.53423 D25 -2.61799 0.01125 0.00000 0.02762 0.02738 -2.59062 D26 0.00000 0.00313 0.00000 0.00670 0.00667 0.00667 D27 3.14159 -0.00269 0.00000 -0.00706 -0.00709 3.13450 D28 -3.14159 0.00964 0.00000 0.02348 0.02351 -3.11808 D29 0.00000 0.00381 0.00000 0.00972 0.00975 0.00975 Item Value Threshold Converged? Maximum Force 0.108224 0.000450 NO RMS Force 0.026430 0.000300 NO Maximum Displacement 0.802793 0.001800 NO RMS Displacement 0.248784 0.001200 NO Predicted change in Energy=-5.468006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031493 0.151662 0.059363 2 1 0 0.050991 0.185113 1.126576 3 6 0 1.260914 -0.016875 -0.767194 4 1 0 1.619454 0.976455 -0.966961 5 1 0 1.984915 -0.546864 -0.176432 6 6 0 -1.242662 0.295182 -0.495058 7 1 0 -2.104960 0.424822 0.126583 8 1 0 -1.358553 0.301513 -1.555603 9 6 0 1.133676 -0.792770 -2.113767 10 1 0 0.435242 -0.297408 -2.759070 11 1 0 2.104265 -0.791494 -2.574272 12 6 0 0.729007 -2.274637 -1.925618 13 1 0 1.516655 -2.982436 -1.764776 14 6 0 -0.530942 -2.735663 -1.967843 15 1 0 -1.351642 -2.082284 -2.145736 16 1 0 -0.717964 -3.781777 -1.832953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070919 0.000000 3 C 1.543346 2.256342 0.000000 4 H 2.111694 2.732983 1.074784 0.000000 5 H 2.146961 2.444112 1.074275 1.754708 0.000000 6 C 1.339743 2.077342 2.537584 2.979687 3.350794 7 H 2.092463 2.388634 3.510419 3.920638 4.214626 8 H 2.095628 3.032234 2.754009 3.109754 3.714920 9 C 2.640467 3.553630 1.559315 2.163632 2.130339 10 H 2.891897 3.934301 2.174398 2.497347 3.022207 11 H 3.519522 4.343498 2.139347 2.438059 2.413239 12 C 3.225746 3.978186 2.592752 3.504500 2.760825 13 H 3.942945 4.532268 3.139288 4.039789 2.945185 14 C 3.563097 4.294765 3.470464 4.405200 3.785437 15 H 3.405256 4.220959 3.604406 4.424116 4.167527 16 H 4.418602 5.008625 4.384779 5.371614 4.529269 6 7 8 9 10 6 C 0.000000 7 H 1.070888 0.000000 8 H 1.066876 1.844473 0.000000 9 C 3.074222 4.121949 2.778526 0.000000 10 H 2.879632 3.911680 2.241593 1.072198 0.000000 11 H 4.087287 5.147001 3.771400 1.074295 1.750402 12 C 3.540897 4.419273 3.336370 1.547608 2.165727 13 H 4.468646 5.320032 4.369771 2.250135 3.060629 14 C 3.444077 4.105219 3.174795 2.562631 2.739459 15 H 2.896370 3.466482 2.455767 2.800120 2.599021 16 H 4.322831 4.843451 4.142527 3.527263 3.785287 11 12 13 14 15 11 H 0.000000 12 C 2.124100 0.000000 13 H 2.408484 1.071093 0.000000 14 C 3.330445 1.342311 2.072387 0.000000 15 H 3.713902 2.101083 3.030270 1.064001 0.000000 16 H 4.178076 2.091358 2.374261 1.071227 1.840559 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 -1.588874 0.111575 -0.473559 2 1 0 -2.184883 0.143508 -1.362727 3 6 0 -0.792186 -1.176156 -0.175311 4 1 0 -1.443122 -1.801911 0.407677 5 1 0 -0.561872 -1.665454 -1.103540 6 6 0 -1.599184 1.173002 0.343863 7 1 0 -2.183126 2.035560 0.095253 8 1 0 -1.044908 1.163447 1.255407 9 6 0 0.559849 -1.002493 0.581859 10 1 0 0.391863 -0.534777 1.531928 11 1 0 0.965614 -1.985003 0.737219 12 6 0 1.611715 -0.206138 -0.227144 13 1 0 2.232903 -0.758226 -0.902840 14 6 0 1.811846 1.117525 -0.128850 15 1 0 1.239427 1.713607 0.541315 16 1 0 2.569113 1.585360 -0.724839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9763712 2.6730715 1.9969360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7795794310 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) = -231.680353074 A.U. after 13 cycles Convg = 0.8716D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022629604 -0.001720850 -0.030523543 2 1 0.004510542 -0.001603583 0.002262055 3 6 -0.015983487 -0.007885907 0.007508707 4 1 0.008795219 0.005340310 -0.002216642 5 1 0.006291817 0.001202378 0.006511518 6 6 0.032480298 -0.000275052 0.020355160 7 1 -0.003571660 0.001090985 -0.002809961 8 1 -0.005722084 -0.000560329 -0.002701544 9 6 -0.008778469 -0.018992076 0.014421975 10 1 -0.003495515 0.002264730 -0.005827090 11 1 0.005330356 0.004565140 -0.005885589 12 6 -0.032287042 0.005469173 -0.002638120 13 1 0.005315305 0.001296591 0.002457086 14 6 0.040393439 0.010082403 -0.000823870 15 1 -0.006372294 0.000402246 -0.000230423 16 1 -0.004276820 -0.000676158 0.000140282 ------------------------------------------------------------------- Cartesian Forces: Max 0.040393439 RMS 0.012302112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031259298 RMS 0.006584122 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 4.48D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00285 0.01221 0.01265 Eigenvalues --- 0.02681 0.02682 0.02682 0.02712 0.03644 Eigenvalues --- 0.04525 0.05377 0.05560 0.09231 0.09763 Eigenvalues --- 0.12792 0.13392 0.15907 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16063 0.21853 0.22016 Eigenvalues --- 0.22084 0.27712 0.28401 0.28519 0.36903 Eigenvalues --- 0.36998 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51395 Eigenvalues --- 0.53792 0.783191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.85471992D-02. Quartic linear search produced a step of 0.23507. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.08384768 RMS(Int)= 0.00219907 Iteration 2 RMS(Cart)= 0.00327588 RMS(Int)= 0.00017408 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00017403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02374 0.00255 0.00041 0.00322 0.00363 2.02737 R2 2.91650 -0.01176 0.00149 -0.02578 -0.02430 2.89220 R3 2.53175 -0.02708 -0.00687 -0.01665 -0.02352 2.50823 R4 2.03105 0.00828 0.00213 0.00905 0.01118 2.04223 R5 2.03008 0.00723 0.00190 0.00783 0.00973 2.03981 R6 2.94668 -0.00325 0.00858 -0.02066 -0.01208 2.93460 R7 2.02369 0.00138 0.00039 0.00143 0.00183 2.02551 R8 2.01610 0.00330 -0.00139 0.00751 0.00612 2.02222 R9 2.02616 0.00683 0.00098 0.00882 0.00980 2.03596 R10 2.03012 0.00734 0.00191 0.00799 0.00990 2.04002 R11 2.92455 -0.01673 0.00338 -0.03876 -0.03538 2.88918 R12 2.02407 0.00342 0.00049 0.00442 0.00491 2.02898 R13 2.53660 -0.03126 -0.00573 -0.02326 -0.02898 2.50762 R14 2.01067 0.00520 -0.00266 0.01265 0.00999 2.02066 R15 2.02432 0.00142 0.00054 0.00125 0.00179 2.02612 A1 2.06306 -0.01003 -0.00737 -0.01821 -0.02582 2.03724 A2 2.06994 -0.00095 -0.00575 0.01007 0.00404 2.07398 A3 2.14970 0.01096 0.01300 0.00721 0.01995 2.16965 A4 1.85248 0.00350 -0.01367 0.03313 0.01923 1.87171 A5 1.90046 -0.00017 -0.00239 0.00929 0.00707 1.90753 A6 2.03588 -0.00312 0.02944 -0.04756 -0.01803 2.01785 A7 1.91065 -0.00328 0.00000 -0.02932 -0.02959 1.88105 A8 1.90349 -0.00110 -0.00168 -0.00185 -0.00331 1.90018 A9 1.85918 0.00387 -0.01210 0.03445 0.02226 1.88144 A10 2.09519 0.00241 0.00019 0.00785 0.00802 2.10321 A11 2.10622 0.00413 0.00278 0.01007 0.01283 2.11905 A12 2.08158 -0.00652 -0.00301 -0.01782 -0.02085 2.06073 A13 1.92091 0.00319 0.00242 0.02035 0.02234 1.94325 A14 1.87115 -0.00138 -0.00928 -0.00391 -0.01297 1.85819 A15 1.97447 -0.00248 0.01501 -0.02520 -0.01048 1.96399 A16 1.90708 -0.00224 -0.00083 -0.01859 -0.01931 1.88777 A17 1.92327 0.00047 0.00297 0.01216 0.01462 1.93789 A18 1.86449 0.00228 -0.01085 0.01399 0.00325 1.86774 A19 2.04735 -0.00622 -0.01106 -0.00253 -0.01361 2.03374 A20 2.17789 0.00355 0.01963 -0.02154 -0.00194 2.17595 A21 2.05783 0.00267 -0.00859 0.02401 0.01539 2.07322 A22 2.11572 0.00220 0.00501 0.00047 0.00547 2.12120 A23 2.08900 0.00303 -0.00127 0.01198 0.01070 2.09970 A24 2.07838 -0.00522 -0.00376 -0.01235 -0.01612 2.06226 D1 -1.56995 -0.00011 0.00020 -0.04275 -0.04297 -1.61292 D2 0.48536 -0.00214 -0.00899 -0.05455 -0.06372 0.42164 D3 2.58902 0.00066 -0.00681 -0.03490 -0.04153 2.54749 D4 1.53793 -0.00102 -0.00773 -0.07549 -0.08336 1.45457 D5 -2.68995 -0.00305 -0.01691 -0.08729 -0.10411 -2.79405 D6 -0.58629 -0.00025 -0.01474 -0.06764 -0.08192 -0.66821 D7 -0.01625 0.00001 -0.00382 -0.00934 -0.01335 -0.02960 D8 3.10394 0.00059 -0.00885 -0.00427 -0.01331 3.09062 D9 -3.12400 0.00109 0.00413 0.02404 0.02837 -3.09564 D10 -0.00382 0.00166 -0.00090 0.02911 0.02840 0.02458 D11 1.03662 0.00010 -0.00249 -0.04942 -0.05156 0.98505 D12 3.10905 -0.00163 -0.00765 -0.06276 -0.07021 3.03884 D13 -1.12327 -0.00114 -0.01788 -0.06248 -0.08023 -1.20351 D14 -1.06059 -0.00149 -0.00315 -0.05867 -0.06179 -1.12238 D15 1.01184 -0.00322 -0.00831 -0.07200 -0.08043 0.93141 D16 3.06270 -0.00272 -0.01854 -0.07173 -0.09046 2.97224 D17 -3.12111 0.00082 0.00481 -0.04208 -0.03728 3.12480 D18 -1.04868 -0.00091 -0.00035 -0.05541 -0.05592 -1.10460 D19 1.00219 -0.00041 -0.01058 -0.05513 -0.06595 0.93624 D20 -1.52054 0.00276 0.01181 0.06256 0.07457 -1.44597 D21 1.63780 0.00264 0.01575 0.06740 0.08328 1.72109 D22 2.60406 0.00004 -0.00328 0.04503 0.04169 2.64574 D23 -0.52079 -0.00008 0.00066 0.04987 0.05040 -0.47039 D24 0.53423 0.00113 0.00250 0.05248 0.05495 0.58918 D25 -2.59062 0.00101 0.00644 0.05732 0.06366 -2.52696 D26 0.00667 -0.00036 0.00157 -0.00578 -0.00426 0.00241 D27 3.13450 0.00041 -0.00167 0.00276 0.00104 3.13555 D28 -3.11808 -0.00040 0.00553 -0.00068 0.00489 -3.11319 D29 0.00975 0.00036 0.00229 0.00786 0.01019 0.01994 Item Value Threshold Converged? Maximum Force 0.031259 0.000450 NO RMS Force 0.006584 0.000300 NO Maximum Displacement 0.342902 0.001800 NO RMS Displacement 0.083854 0.001200 NO Predicted change in Energy=-3.396056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047169 0.135659 0.048398 2 1 0 0.047983 0.110824 1.116720 3 6 0 1.237994 -0.050572 -0.761584 4 1 0 1.638305 0.933849 -0.957998 5 1 0 1.960508 -0.587269 -0.165698 6 6 0 -1.234117 0.402269 -0.482442 7 1 0 -2.087555 0.562558 0.145909 8 1 0 -1.366123 0.482969 -1.541313 9 6 0 1.078828 -0.806113 -2.108951 10 1 0 0.353899 -0.325458 -2.744720 11 1 0 2.039151 -0.761564 -2.600056 12 6 0 0.743682 -2.285167 -1.915127 13 1 0 1.570789 -2.943707 -1.727961 14 6 0 -0.477629 -2.798603 -1.990256 15 1 0 -1.329387 -2.187223 -2.200254 16 1 0 -0.632256 -3.849911 -1.847427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072838 0.000000 3 C 1.530489 2.229395 0.000000 4 H 2.119142 2.740611 1.080701 0.000000 5 H 2.144581 2.406176 1.079421 1.745095 0.000000 6 C 1.327297 2.070275 2.528699 2.959652 3.359336 7 H 2.086846 2.388945 3.501250 3.903653 4.219717 8 H 2.094623 3.033698 2.770211 3.093564 3.755556 9 C 2.609398 3.508328 1.552924 2.159902 2.145107 10 H 2.859194 3.898030 2.188610 2.535336 3.049769 11 H 3.488846 4.305837 2.127755 2.394046 2.441856 12 C 3.215785 3.926432 2.562893 3.475416 2.724707 13 H 3.905859 4.443119 3.068365 3.953839 2.854005 14 C 3.598792 4.288862 3.464776 4.412929 3.763446 15 H 3.477974 4.263858 3.636825 4.482353 4.186010 16 H 4.452105 4.993627 4.371712 5.369441 4.493937 6 7 8 9 10 6 C 0.000000 7 H 1.071856 0.000000 8 H 1.070114 1.836713 0.000000 9 C 3.074969 4.121121 2.821654 0.000000 10 H 2.858195 3.886516 2.249493 1.077382 0.000000 11 H 4.068547 5.130626 3.776995 1.079532 1.746766 12 C 3.631334 4.513680 3.500513 1.528886 2.163473 13 H 4.540305 5.402662 4.516901 2.226317 3.061020 14 C 3.618198 4.295633 3.429240 2.531139 2.716082 15 H 3.108927 3.693318 2.750542 2.777643 2.568280 16 H 4.506268 5.055804 4.405237 3.501558 3.768209 11 12 13 14 15 11 H 0.000000 12 C 2.113939 0.000000 13 H 2.396176 1.073691 0.000000 14 C 3.294779 1.326975 2.070235 0.000000 15 H 3.679591 2.094875 3.034196 1.069287 0.000000 16 H 4.152198 2.084756 2.385138 1.072174 1.837119 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 -1.567140 0.093803 -0.499365 2 1 0 -2.096476 0.104956 -1.432457 3 6 0 -0.751464 -1.162666 -0.185750 4 1 0 -1.390332 -1.826608 0.378999 5 1 0 -0.493125 -1.659688 -1.108453 6 6 0 -1.720004 1.114303 0.335459 7 1 0 -2.340013 1.947053 0.069017 8 1 0 -1.248589 1.124492 1.296088 9 6 0 0.560713 -0.929618 0.611405 10 1 0 0.369518 -0.418934 1.540598 11 1 0 0.957495 -1.907177 0.840165 12 6 0 1.622320 -0.196734 -0.209182 13 1 0 2.217346 -0.798364 -0.870089 14 6 0 1.867370 1.105348 -0.135739 15 1 0 1.319077 1.741143 0.526465 16 1 0 2.634331 1.546507 -0.741301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1700900 2.5621313 1.9791022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9799679069 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) = -231.684829110 A.U. after 12 cycles Convg = 0.2373D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009541052 0.003803645 -0.015043989 2 1 0.001641240 -0.002532256 0.001480049 3 6 -0.010098510 -0.002949289 0.003858654 4 1 0.004360165 0.002881905 -0.001026376 5 1 0.002547340 -0.000266951 0.002872455 6 6 0.016703843 -0.002265024 0.010452725 7 1 -0.002314700 0.000626003 -0.001933980 8 1 -0.003860689 -0.000544729 -0.001321471 9 6 0.002426750 -0.012259990 0.007447530 10 1 -0.002662147 0.001042800 -0.000828428 11 1 0.002475286 0.003150512 -0.005243121 12 6 -0.016911976 0.004029900 -0.003863837 13 1 0.002642102 0.001373120 0.002855807 14 6 0.019116155 0.004807912 0.000035956 15 1 -0.003182109 -0.000397473 0.000301501 16 1 -0.003341698 -0.000500084 -0.000043474 ------------------------------------------------------------------- Cartesian Forces: Max 0.019116155 RMS 0.006357939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013119300 RMS 0.003207434 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 3.31D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00238 0.00289 0.01241 0.01348 Eigenvalues --- 0.02679 0.02682 0.02689 0.02716 0.03683 Eigenvalues --- 0.04682 0.05300 0.05568 0.09171 0.09661 Eigenvalues --- 0.12876 0.13262 0.13821 0.15992 0.16000 Eigenvalues --- 0.16000 0.16048 0.16129 0.19913 0.22013 Eigenvalues --- 0.22148 0.25148 0.28327 0.28528 0.34639 Eigenvalues --- 0.37011 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.43658 Eigenvalues --- 0.53763 0.704381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.03289579D-03. Quartic linear search produced a step of 0.81379. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.09345765 RMS(Int)= 0.00633254 Iteration 2 RMS(Cart)= 0.00657509 RMS(Int)= 0.00025612 Iteration 3 RMS(Cart)= 0.00004054 RMS(Int)= 0.00025252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02737 0.00168 0.00295 0.00261 0.00556 2.03293 R2 2.89220 -0.00569 -0.01977 -0.00471 -0.02449 2.86772 R3 2.50823 -0.01273 -0.01914 -0.00481 -0.02395 2.48428 R4 2.04223 0.00443 0.00910 0.00434 0.01344 2.05566 R5 2.03981 0.00342 0.00791 0.00200 0.00991 2.04972 R6 2.93460 -0.00124 -0.00983 0.00079 -0.00904 2.92556 R7 2.02551 0.00080 0.00149 0.00099 0.00248 2.02800 R8 2.02222 0.00174 0.00498 0.00159 0.00657 2.02879 R9 2.03596 0.00275 0.00797 -0.00012 0.00786 2.04381 R10 2.04002 0.00472 0.00805 0.00706 0.01512 2.05514 R11 2.88918 -0.00873 -0.02879 -0.01006 -0.03885 2.85032 R12 2.02898 0.00169 0.00400 0.00123 0.00522 2.03420 R13 2.50762 -0.01312 -0.02358 -0.00111 -0.02470 2.48292 R14 2.02066 0.00225 0.00813 0.00049 0.00861 2.02927 R15 2.02612 0.00097 0.00146 0.00158 0.00304 2.02915 A1 2.03724 -0.00481 -0.02101 -0.00410 -0.02581 2.01143 A2 2.07398 -0.00090 0.00329 -0.00119 0.00140 2.07539 A3 2.16965 0.00577 0.01623 0.01110 0.02664 2.19629 A4 1.87171 0.00183 0.01565 0.00966 0.02533 1.89704 A5 1.90753 -0.00019 0.00575 -0.00750 -0.00168 1.90585 A6 2.01785 -0.00156 -0.01467 0.00000 -0.01461 2.00324 A7 1.88105 -0.00127 -0.02408 0.00013 -0.02391 1.85715 A8 1.90018 -0.00025 -0.00269 0.00753 0.00494 1.90512 A9 1.88144 0.00139 0.01812 -0.00961 0.00854 1.88998 A10 2.10321 0.00168 0.00653 0.00682 0.01307 2.11628 A11 2.11905 0.00268 0.01044 0.00989 0.02006 2.13911 A12 2.06073 -0.00434 -0.01696 -0.01592 -0.03316 2.02758 A13 1.94325 0.00045 0.01818 -0.03036 -0.01254 1.93071 A14 1.85819 0.00104 -0.01055 0.03503 0.02449 1.88268 A15 1.96399 -0.00248 -0.00852 -0.00994 -0.01889 1.94510 A16 1.88777 -0.00137 -0.01571 -0.00349 -0.01890 1.86888 A17 1.93789 0.00023 0.01190 -0.02134 -0.00994 1.92795 A18 1.86774 0.00226 0.00264 0.03591 0.03846 1.90620 A19 2.03374 -0.00378 -0.01108 -0.01095 -0.02256 2.01118 A20 2.17595 0.00232 -0.00158 0.00765 0.00553 2.18148 A21 2.07322 0.00147 0.01252 0.00478 0.01674 2.08997 A22 2.12120 0.00081 0.00445 -0.00017 0.00417 2.12536 A23 2.09970 0.00286 0.00871 0.01520 0.02379 2.12348 A24 2.06226 -0.00367 -0.01312 -0.01485 -0.02808 2.03418 D1 -1.61292 -0.00053 -0.03497 -0.08000 -0.11494 -1.72787 D2 0.42164 -0.00113 -0.05185 -0.07849 -0.13030 0.29135 D3 2.54749 -0.00056 -0.03380 -0.09700 -0.13066 2.41682 D4 1.45457 0.00022 -0.06784 0.01268 -0.05527 1.39930 D5 -2.79405 -0.00038 -0.08472 0.01419 -0.07062 -2.86467 D6 -0.66821 0.00019 -0.06666 -0.00432 -0.07099 -0.73919 D7 -0.02960 0.00034 -0.01086 0.03747 0.02671 -0.00289 D8 3.09062 0.00152 -0.01083 0.08181 0.07108 -3.12149 D9 -3.09564 -0.00028 0.02308 -0.05693 -0.03394 -3.12958 D10 0.02458 0.00090 0.02311 -0.01258 0.01043 0.03501 D11 0.98505 -0.00015 -0.04196 -0.03725 -0.07901 0.90604 D12 3.03884 -0.00093 -0.05713 -0.03691 -0.09409 2.94475 D13 -1.20351 0.00111 -0.06529 0.02273 -0.04260 -1.24611 D14 -1.12238 -0.00128 -0.05028 -0.05556 -0.10570 -1.22808 D15 0.93141 -0.00205 -0.06546 -0.05522 -0.12079 0.81062 D16 2.97224 -0.00002 -0.07362 0.00442 -0.06929 2.90295 D17 3.12480 -0.00039 -0.03033 -0.05448 -0.08467 3.04013 D18 -1.10460 -0.00117 -0.04551 -0.05414 -0.09975 -1.20435 D19 0.93624 0.00087 -0.05367 0.00550 -0.04826 0.88798 D20 -1.44597 0.00048 0.06068 0.12683 0.18735 -1.25862 D21 1.72109 -0.00035 0.06777 0.05777 0.12587 1.84695 D22 2.64574 0.00161 0.03392 0.19155 0.22511 2.87085 D23 -0.47039 0.00077 0.04101 0.12249 0.16362 -0.30677 D24 0.58918 0.00178 0.04472 0.18605 0.23058 0.81976 D25 -2.52696 0.00095 0.05181 0.11700 0.16910 -2.35786 D26 0.00241 -0.00017 -0.00346 0.01738 0.01426 0.01667 D27 3.13555 0.00066 0.00085 0.04129 0.04248 -3.10516 D28 -3.11319 -0.00095 0.00398 -0.05291 -0.04927 3.12073 D29 0.01994 -0.00012 0.00830 -0.02900 -0.02105 -0.00110 Item Value Threshold Converged? Maximum Force 0.013119 0.000450 NO RMS Force 0.003207 0.000300 NO Maximum Displacement 0.353437 0.001800 NO RMS Displacement 0.095365 0.001200 NO Predicted change in Energy=-2.668559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042798 0.135882 0.028067 2 1 0 0.052224 -0.018318 1.088490 3 6 0 1.230937 -0.065327 -0.771942 4 1 0 1.676108 0.907438 -0.969129 5 1 0 1.947366 -0.613753 -0.169895 6 6 0 -1.211175 0.488288 -0.460749 7 1 0 -2.064403 0.620591 0.176581 8 1 0 -1.376348 0.639861 -1.510675 9 6 0 1.043743 -0.819189 -2.111119 10 1 0 0.260978 -0.360802 -2.700092 11 1 0 1.966772 -0.725673 -2.678566 12 6 0 0.746150 -2.280397 -1.884502 13 1 0 1.578452 -2.870298 -1.540930 14 6 0 -0.431712 -2.842035 -2.037954 15 1 0 -1.288245 -2.280419 -2.360572 16 1 0 -0.591144 -3.883309 -1.829775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075780 0.000000 3 C 1.517531 2.202903 0.000000 4 H 2.131746 2.779895 1.087811 0.000000 5 H 2.135860 2.351519 1.084667 1.739649 0.000000 6 C 1.314624 2.062273 2.523339 2.961510 3.357897 7 H 2.084199 2.391629 3.497062 3.922545 4.211644 8 H 2.097635 3.038037 2.800169 3.111649 3.796882 9 C 2.582411 3.444125 1.548142 2.164549 2.151067 10 H 2.789592 3.809754 2.178506 2.570460 3.051194 11 H 3.479441 4.284455 2.147725 2.381956 2.511241 12 C 3.181000 3.799633 2.525736 3.444565 2.675910 13 H 3.758633 4.168574 2.929159 3.822014 2.666051 14 C 3.645227 4.240544 3.475240 4.432137 3.756979 15 H 3.618735 4.337048 3.711692 4.570114 4.248061 16 H 4.461631 4.885524 4.360731 5.369581 4.459734 6 7 8 9 10 6 C 0.000000 7 H 1.073169 0.000000 8 H 1.073592 1.822258 0.000000 9 C 3.085105 4.119115 2.888978 0.000000 10 H 2.811200 3.826980 2.257626 1.081540 0.000000 11 H 4.061005 5.120026 3.795405 1.087532 1.744514 12 C 3.677473 4.534645 3.629414 1.508325 2.141360 13 H 4.497656 5.329779 4.588352 2.195012 3.062183 14 C 3.766455 4.422626 3.646087 2.504840 2.659842 15 H 3.358720 3.931339 3.042716 2.763256 2.490039 16 H 4.622719 5.145976 4.601894 3.484370 3.727145 11 12 13 14 15 11 H 0.000000 12 C 2.130169 0.000000 13 H 2.458541 1.076453 0.000000 14 C 3.262223 1.313904 2.070892 0.000000 15 H 3.621256 2.089356 3.039363 1.073845 0.000000 16 H 4.151390 2.088223 2.411798 1.073782 1.826732 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 -1.550359 0.088158 -0.505112 2 1 0 -1.956883 0.119632 -1.500628 3 6 0 -0.735861 -1.149628 -0.177426 4 1 0 -1.364408 -1.844267 0.375509 5 1 0 -0.462543 -1.651160 -1.099525 6 6 0 -1.800692 1.084314 0.315401 7 1 0 -2.397059 1.922066 0.008467 8 1 0 -1.410107 1.121902 1.314716 9 6 0 0.556846 -0.880480 0.630789 10 1 0 0.339867 -0.290857 1.511126 11 1 0 0.941004 -1.838099 0.974465 12 6 0 1.604231 -0.199932 -0.214720 13 1 0 2.067699 -0.822688 -0.960457 14 6 0 1.940129 1.066991 -0.122941 15 1 0 1.484973 1.722011 0.596034 16 1 0 2.671691 1.504931 -0.775653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3313890 2.4876512 1.9691273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4194953637 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) = -231.687223429 A.U. after 12 cycles Convg = 0.3280D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001339406 -0.002532419 0.000860850 2 1 -0.000296947 0.000955566 0.000165684 3 6 0.001733031 0.001928102 0.000550740 4 1 -0.000323896 -0.000402069 -0.000335016 5 1 -0.000236050 0.000074957 0.000432447 6 6 -0.001450320 -0.000865199 -0.000447719 7 1 -0.000197518 0.000629876 -0.000192150 8 1 -0.000165260 0.001070314 0.000232013 9 6 0.001855889 -0.000358101 -0.002331648 10 1 -0.000803906 0.000590848 0.000420850 11 1 -0.000870969 -0.000353093 0.000052112 12 6 0.001078396 0.001318471 0.001491084 13 1 0.000208661 -0.000333653 0.000136473 14 6 -0.001567216 -0.001371866 0.000046485 15 1 -0.000013577 -0.000460536 -0.000466453 16 1 -0.000289724 0.000108805 -0.000615754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532419 RMS 0.000957330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002534570 RMS 0.000609280 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.97D-01 RLast= 6.03D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00222 0.00239 0.00289 0.01266 0.01497 Eigenvalues --- 0.02681 0.02684 0.02689 0.02847 0.03712 Eigenvalues --- 0.04934 0.05315 0.05539 0.09022 0.09572 Eigenvalues --- 0.12727 0.13110 0.13424 0.15996 0.16000 Eigenvalues --- 0.16002 0.16072 0.16158 0.19844 0.22005 Eigenvalues --- 0.22089 0.25311 0.28268 0.28530 0.34563 Eigenvalues --- 0.37050 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37389 0.43669 Eigenvalues --- 0.53797 0.723641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.03380010D-04. Quartic linear search produced a step of 0.03470. Iteration 1 RMS(Cart)= 0.07881241 RMS(Int)= 0.00391371 Iteration 2 RMS(Cart)= 0.00604885 RMS(Int)= 0.00008254 Iteration 3 RMS(Cart)= 0.00002081 RMS(Int)= 0.00008168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00000 0.00019 0.00022 0.00041 2.03334 R2 2.86772 0.00087 -0.00085 -0.00027 -0.00112 2.86659 R3 2.48428 0.00199 -0.00083 0.00606 0.00523 2.48951 R4 2.05566 -0.00043 0.00047 -0.00137 -0.00090 2.05476 R5 2.04972 0.00005 0.00034 -0.00022 0.00013 2.04985 R6 2.92556 0.00156 -0.00031 -0.00128 -0.00159 2.92397 R7 2.02800 0.00012 0.00009 0.00028 0.00037 2.02836 R8 2.02879 -0.00005 0.00023 0.00143 0.00166 2.03045 R9 2.04381 0.00060 0.00027 0.00176 0.00204 2.04585 R10 2.05514 -0.00080 0.00052 -0.00211 -0.00158 2.05355 R11 2.85032 0.00092 -0.00135 -0.00272 -0.00407 2.84625 R12 2.03420 0.00039 0.00018 0.00121 0.00140 2.03560 R13 2.48292 0.00253 -0.00086 0.00615 0.00529 2.48821 R14 2.02927 -0.00009 0.00030 0.00243 0.00272 2.03200 R15 2.02915 -0.00018 0.00011 -0.00060 -0.00049 2.02866 A1 2.01143 0.00043 -0.00090 0.00529 0.00420 2.01563 A2 2.07539 -0.00062 0.00005 0.00011 -0.00003 2.07536 A3 2.19629 0.00018 0.00092 -0.00585 -0.00512 2.19117 A4 1.89704 0.00026 0.00088 0.01410 0.01496 1.91200 A5 1.90585 -0.00039 -0.00006 -0.00257 -0.00261 1.90324 A6 2.00324 -0.00007 -0.00051 -0.02259 -0.02309 1.98016 A7 1.85715 0.00011 -0.00083 0.00062 -0.00024 1.85691 A8 1.90512 -0.00024 0.00017 0.00030 0.00052 1.90564 A9 1.88998 0.00034 0.00030 0.01162 0.01185 1.90183 A10 2.11628 0.00027 0.00045 0.00288 0.00311 2.11939 A11 2.13911 0.00033 0.00070 0.00210 0.00257 2.14169 A12 2.02758 -0.00057 -0.00115 -0.00421 -0.00559 2.02199 A13 1.93071 -0.00045 -0.00044 -0.00662 -0.00716 1.92355 A14 1.88268 0.00011 0.00085 0.01015 0.01104 1.89372 A15 1.94510 0.00031 -0.00066 -0.01101 -0.01174 1.93336 A16 1.86888 0.00019 -0.00066 0.00139 0.00077 1.86965 A17 1.92795 0.00009 -0.00034 -0.00277 -0.00326 1.92469 A18 1.90620 -0.00025 0.00133 0.00997 0.01134 1.91754 A19 2.01118 -0.00019 -0.00078 0.00531 0.00438 2.01557 A20 2.18148 0.00068 0.00019 -0.00981 -0.00977 2.17171 A21 2.08997 -0.00047 0.00058 0.00549 0.00592 2.09589 A22 2.12536 0.00020 0.00014 -0.00171 -0.00167 2.12370 A23 2.12348 0.00036 0.00083 0.00528 0.00600 2.12949 A24 2.03418 -0.00055 -0.00097 -0.00312 -0.00420 2.02998 D1 -1.72787 0.00009 -0.00399 -0.01837 -0.02238 -1.75025 D2 0.29135 0.00016 -0.00452 -0.01129 -0.01583 0.27552 D3 2.41682 0.00026 -0.00453 -0.01381 -0.01824 2.39858 D4 1.39930 -0.00054 -0.00192 -0.05543 -0.05741 1.34189 D5 -2.86467 -0.00048 -0.00245 -0.04835 -0.05085 -2.91552 D6 -0.73919 -0.00038 -0.00246 -0.05087 -0.05327 -0.79246 D7 -0.00289 0.00014 0.00093 -0.00217 -0.00121 -0.00410 D8 -3.12149 -0.00120 0.00247 -0.04395 -0.04145 3.12024 D9 -3.12958 0.00080 -0.00118 0.03609 0.03488 -3.09470 D10 0.03501 -0.00055 0.00036 -0.00570 -0.00536 0.02964 D11 0.90604 0.00016 -0.00274 0.01921 0.01655 0.92259 D12 2.94475 0.00020 -0.00327 0.02317 0.01994 2.96469 D13 -1.24611 0.00014 -0.00148 0.03532 0.03384 -1.21227 D14 -1.22808 0.00005 -0.00367 0.01643 0.01280 -1.21529 D15 0.81062 0.00009 -0.00419 0.02039 0.01619 0.82681 D16 2.90295 0.00004 -0.00240 0.03254 0.03009 2.93304 D17 3.04013 -0.00014 -0.00294 0.00924 0.00631 3.04644 D18 -1.20435 -0.00010 -0.00346 0.01319 0.00970 -1.19465 D19 0.88798 -0.00015 -0.00167 0.02534 0.02360 0.91158 D20 -1.25862 0.00006 0.00650 0.12627 0.13280 -1.12582 D21 1.84695 0.00059 0.00437 0.15857 0.16297 2.00992 D22 2.87085 0.00035 0.00781 0.14453 0.15232 3.02317 D23 -0.30677 0.00088 0.00568 0.17683 0.18249 -0.12428 D24 0.81976 0.00022 0.00800 0.13846 0.14646 0.96621 D25 -2.35786 0.00075 0.00587 0.17076 0.17663 -2.18124 D26 0.01667 0.00019 0.00049 -0.00389 -0.00339 0.01328 D27 -3.10516 -0.00071 0.00147 -0.03193 -0.03046 -3.13561 D28 3.12073 0.00075 -0.00171 0.02975 0.02803 -3.13442 D29 -0.00110 -0.00015 -0.00073 0.00170 0.00097 -0.00013 Item Value Threshold Converged? Maximum Force 0.002535 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.383033 0.001800 NO RMS Displacement 0.079040 0.001200 NO Predicted change in Energy=-4.137412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020340 0.122743 0.037333 2 1 0 0.091345 -0.031118 1.096400 3 6 0 1.243705 -0.047337 -0.783861 4 1 0 1.662931 0.929420 -1.012969 5 1 0 1.986061 -0.566873 -0.187508 6 6 0 -1.195871 0.486867 -0.432842 7 1 0 -2.039005 0.628163 0.216211 8 1 0 -1.370865 0.675579 -1.476034 9 6 0 1.021712 -0.827205 -2.101685 10 1 0 0.216127 -0.379774 -2.669926 11 1 0 1.921778 -0.747509 -2.705367 12 6 0 0.720400 -2.275953 -1.820801 13 1 0 1.517405 -2.833896 -1.358389 14 6 0 -0.424451 -2.865198 -2.096141 15 1 0 -1.234678 -2.334566 -2.563264 16 1 0 -0.599349 -3.900803 -1.873918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.516936 2.205353 0.000000 4 H 2.141789 2.800349 1.087334 0.000000 5 H 2.133488 2.350618 1.084734 1.739164 0.000000 6 C 1.317393 2.064901 2.521927 2.950448 3.360840 7 H 2.088650 2.397452 3.497518 3.912284 4.218087 8 H 2.102338 3.042185 2.799586 3.079412 3.804331 9 C 2.561966 3.424483 1.547299 2.163838 2.159124 10 H 2.763637 3.784487 2.173401 2.559831 3.054517 11 H 3.471536 4.279852 2.154578 2.396519 2.525149 12 C 3.123316 3.734308 2.513130 3.437350 2.681511 13 H 3.613089 3.989385 2.858305 3.781936 2.594224 14 C 3.693617 4.300043 3.527770 4.464252 3.838717 15 H 3.778372 4.522980 3.813145 4.631755 4.375171 16 H 4.491888 4.926896 4.408432 5.402795 4.543503 6 7 8 9 10 6 C 0.000000 7 H 1.073364 0.000000 8 H 1.074469 1.819987 0.000000 9 C 3.070748 4.105938 2.893825 0.000000 10 H 2.783765 3.798861 2.248931 1.082617 0.000000 11 H 4.050652 5.110371 3.791824 1.086693 1.745201 12 C 3.637540 4.494177 3.633702 1.506172 2.137943 13 H 4.387023 5.207040 4.546686 2.196590 3.071835 14 C 3.820732 4.489691 3.717167 2.498966 2.630001 15 H 3.535632 4.141278 3.203371 2.752542 2.436684 16 H 4.656629 5.191607 4.657984 3.482344 3.700849 11 12 13 14 15 11 H 0.000000 12 C 2.135862 0.000000 13 H 2.516123 1.077192 0.000000 14 C 3.218781 1.316703 2.077513 0.000000 15 H 3.535839 2.092132 3.045491 1.075287 0.000000 16 H 4.121972 2.093967 2.425842 1.073522 1.825360 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 -1.541285 0.107605 -0.509065 2 1 0 -1.950822 0.123108 -1.503956 3 6 0 -0.775390 -1.148090 -0.137941 4 1 0 -1.409504 -1.797431 0.460849 5 1 0 -0.539776 -1.699245 -1.042022 6 6 0 -1.778940 1.125004 0.293396 7 1 0 -2.366262 1.964669 -0.026174 8 1 0 -1.416574 1.164252 1.304155 9 6 0 0.535192 -0.864517 0.634131 10 1 0 0.335592 -0.233183 1.490658 11 1 0 0.922281 -1.806188 1.014024 12 6 0 1.555499 -0.217159 -0.265010 13 1 0 1.901866 -0.823728 -1.085038 14 6 0 2.018939 1.005020 -0.106245 15 1 0 1.695904 1.630270 0.706745 16 1 0 2.743212 1.430296 -0.774840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3737419 2.4652011 1.9664457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4053187204 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) = -231.687419914 A.U. after 11 cycles Convg = 0.6934D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001453864 0.003673091 0.000975934 2 1 -0.000790396 -0.000583960 -0.000237439 3 6 0.000656204 0.000979450 -0.000453390 4 1 -0.001283103 0.000218862 0.000495101 5 1 0.000079412 -0.000566814 -0.000686012 6 6 0.001602057 0.001019952 0.000869290 7 1 -0.000095386 -0.000900491 0.000044712 8 1 0.000152953 -0.000487934 0.000570265 9 6 0.001579847 0.000120207 0.000007641 10 1 0.000184959 -0.000032493 0.000289541 11 1 0.000292670 -0.001019316 0.000369133 12 6 -0.002286955 -0.001732370 -0.003193425 13 1 -0.000593268 0.000084220 0.000401109 14 6 0.001408897 -0.000481814 -0.000749697 15 1 0.000484191 -0.000400113 0.000956745 16 1 0.000061784 0.000109523 0.000340492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673091 RMS 0.001067948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004679656 RMS 0.001232790 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 4.75D-01 RLast= 4.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00158 0.00238 0.00434 0.01263 0.01686 Eigenvalues --- 0.02669 0.02683 0.02704 0.03307 0.03835 Eigenvalues --- 0.05081 0.05337 0.05671 0.08925 0.09369 Eigenvalues --- 0.12568 0.13106 0.13543 0.15990 0.16000 Eigenvalues --- 0.16002 0.16044 0.16093 0.19996 0.21911 Eigenvalues --- 0.22162 0.26218 0.28126 0.28532 0.35369 Eigenvalues --- 0.37040 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37306 0.50645 Eigenvalues --- 0.53830 0.707721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.93923101D-04. Quartic linear search produced a step of -0.30783. Iteration 1 RMS(Cart)= 0.07551991 RMS(Int)= 0.00220580 Iteration 2 RMS(Cart)= 0.00336245 RMS(Int)= 0.00002377 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00002359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00023 -0.00013 0.00060 0.00047 2.03381 R2 2.86659 0.00200 0.00035 0.00237 0.00272 2.86931 R3 2.48951 -0.00211 -0.00161 -0.00753 -0.00915 2.48037 R4 2.05476 -0.00040 0.00028 0.00165 0.00193 2.05669 R5 2.04985 -0.00005 -0.00004 0.00289 0.00285 2.05270 R6 2.92397 0.00287 0.00049 0.01172 0.01221 2.93618 R7 2.02836 -0.00002 -0.00011 0.00082 0.00070 2.02907 R8 2.03045 -0.00066 -0.00051 -0.00049 -0.00100 2.02946 R9 2.04585 -0.00030 -0.00063 0.00331 0.00268 2.04854 R10 2.05355 -0.00004 0.00049 0.00117 0.00166 2.05521 R11 2.84625 0.00209 0.00125 0.00091 0.00217 2.84842 R12 2.03560 -0.00031 -0.00043 0.00161 0.00118 2.03678 R13 2.48821 -0.00147 -0.00163 -0.00646 -0.00809 2.48012 R14 2.03200 -0.00098 -0.00084 -0.00084 -0.00168 2.03032 R15 2.02866 -0.00005 0.00015 0.00015 0.00030 2.02896 A1 2.01563 0.00017 -0.00129 -0.00423 -0.00548 2.01015 A2 2.07536 -0.00110 0.00001 -0.00795 -0.00790 2.06746 A3 2.19117 0.00094 0.00158 0.01210 0.01372 2.20489 A4 1.91200 -0.00251 -0.00461 -0.00736 -0.01200 1.90001 A5 1.90324 -0.00063 0.00080 -0.00445 -0.00364 1.89960 A6 1.98016 0.00468 0.00711 0.01769 0.02481 2.00497 A7 1.85691 0.00096 0.00007 0.00109 0.00111 1.85802 A8 1.90564 -0.00040 -0.00016 -0.00211 -0.00226 1.90338 A9 1.90183 -0.00233 -0.00365 -0.00585 -0.00950 1.89233 A10 2.11939 -0.00017 -0.00096 0.00255 0.00165 2.12105 A11 2.14169 -0.00005 -0.00079 0.00512 0.00439 2.14608 A12 2.02199 0.00023 0.00172 -0.00778 -0.00600 2.01599 A13 1.92355 -0.00109 0.00220 -0.00397 -0.00179 1.92176 A14 1.89372 -0.00098 -0.00340 -0.00273 -0.00609 1.88763 A15 1.93336 0.00398 0.00361 0.01436 0.01799 1.95135 A16 1.86965 0.00081 -0.00024 0.00112 0.00084 1.87049 A17 1.92469 -0.00094 0.00100 -0.00203 -0.00104 1.92365 A18 1.91754 -0.00193 -0.00349 -0.00731 -0.01078 1.90676 A19 2.01557 -0.00109 -0.00135 -0.01002 -0.01134 2.00423 A20 2.17171 0.00274 0.00301 0.01659 0.01963 2.19134 A21 2.09589 -0.00165 -0.00182 -0.00649 -0.00828 2.08761 A22 2.12370 0.00024 0.00051 0.00429 0.00483 2.12853 A23 2.12949 -0.00029 -0.00185 0.00308 0.00126 2.13075 A24 2.02998 0.00006 0.00129 -0.00739 -0.00607 2.02391 D1 -1.75025 0.00003 0.00689 0.01983 0.02668 -1.72357 D2 0.27552 -0.00057 0.00487 0.01452 0.01939 0.29491 D3 2.39858 -0.00085 0.00562 0.01571 0.02133 2.41991 D4 1.34189 0.00049 0.01767 0.01775 0.03540 1.37729 D5 -2.91552 -0.00011 0.01565 0.01244 0.02811 -2.88741 D6 -0.79246 -0.00040 0.01640 0.01363 0.03005 -0.76241 D7 -0.00410 -0.00051 0.00037 -0.00342 -0.00306 -0.00716 D8 3.12024 0.00056 0.01276 -0.01213 0.00062 3.12086 D9 -3.09470 -0.00102 -0.01074 -0.00140 -0.01212 -3.10682 D10 0.02964 0.00005 0.00165 -0.01011 -0.00844 0.02120 D11 0.92259 0.00000 -0.00509 0.08940 0.08432 1.00691 D12 2.96469 -0.00021 -0.00614 0.08692 0.08080 3.04549 D13 -1.21227 -0.00076 -0.01042 0.08498 0.07457 -1.13769 D14 -1.21529 0.00030 -0.00394 0.08826 0.08431 -1.13098 D15 0.82681 0.00010 -0.00498 0.08578 0.08080 0.90760 D16 2.93304 -0.00046 -0.00926 0.08384 0.07457 3.00761 D17 3.04644 0.00066 -0.00194 0.09136 0.08941 3.13585 D18 -1.19465 0.00046 -0.00299 0.08888 0.08589 -1.10875 D19 0.91158 -0.00010 -0.00726 0.08694 0.07967 0.99125 D20 -1.12582 0.00042 -0.04088 0.09280 0.05195 -1.07387 D21 2.00992 0.00025 -0.05017 0.10719 0.05704 2.06696 D22 3.02317 -0.00026 -0.04689 0.08950 0.04261 3.06578 D23 -0.12428 -0.00043 -0.05618 0.10388 0.04771 -0.07657 D24 0.96621 0.00049 -0.04508 0.09381 0.04870 1.01491 D25 -2.18124 0.00032 -0.05437 0.10819 0.05380 -2.12744 D26 0.01328 -0.00042 0.00104 -0.00986 -0.00882 0.00446 D27 -3.13561 0.00036 0.00938 -0.01309 -0.00372 -3.13933 D28 -3.13442 -0.00060 -0.00863 0.00513 -0.00350 -3.13792 D29 -0.00013 0.00018 -0.00030 0.00190 0.00160 0.00147 Item Value Threshold Converged? Maximum Force 0.004680 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.268503 0.001800 NO RMS Displacement 0.075920 0.001200 NO Predicted change in Energy=-2.708288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000278 0.156038 0.050899 2 1 0 0.149988 0.055808 1.111879 3 6 0 1.246851 -0.018762 -0.797381 4 1 0 1.637339 0.963773 -1.055567 5 1 0 2.011778 -0.506681 -0.200097 6 6 0 -1.201948 0.453678 -0.385217 7 1 0 -2.026192 0.590151 0.289251 8 1 0 -1.428849 0.589071 -1.426147 9 6 0 1.041642 -0.841290 -2.099496 10 1 0 0.277541 -0.380341 -2.714976 11 1 0 1.969419 -0.815398 -2.666389 12 6 0 0.678984 -2.274410 -1.805128 13 1 0 1.425170 -2.826908 -1.257734 14 6 0 -0.438384 -2.866470 -2.156422 15 1 0 -1.205916 -2.352750 -2.705350 16 1 0 -0.640240 -3.892969 -1.914886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076246 0.000000 3 C 1.518376 2.203166 0.000000 4 H 2.135062 2.781085 1.088354 0.000000 5 H 2.133206 2.346047 1.086244 1.741915 0.000000 6 C 1.312553 2.056046 2.527785 2.961607 3.359255 7 H 2.085568 2.387048 3.502051 3.920407 4.212803 8 H 2.099999 3.036227 2.814993 3.111148 3.813370 9 C 2.589297 3.451487 1.553759 2.168616 2.158899 10 H 2.831068 3.853740 2.178870 2.531665 3.057475 11 H 3.493858 4.283063 2.156368 2.422905 2.485899 12 C 3.132621 3.770767 2.534951 3.459207 2.734471 13 H 3.555613 3.943502 2.851211 3.801992 2.616516 14 C 3.768256 4.423537 3.577212 4.493469 3.924169 15 H 3.917204 4.712840 3.886376 4.669605 4.476363 16 H 4.546242 5.037719 4.451900 5.432655 4.630405 6 7 8 9 10 6 C 0.000000 7 H 1.073736 0.000000 8 H 1.073942 1.816428 0.000000 9 C 3.106347 4.143277 2.933029 0.000000 10 H 2.883098 3.908251 2.347895 1.084038 0.000000 11 H 4.107538 5.164909 3.880588 1.087570 1.747594 12 C 3.605069 4.462075 3.575768 1.507318 2.139271 13 H 4.292468 5.097191 4.454515 2.190510 3.070227 14 C 3.839737 4.522243 3.668118 2.508998 2.646765 15 H 3.641301 4.277985 3.215645 2.775444 2.468023 16 H 4.642062 5.184346 4.577058 3.489349 3.717664 11 12 13 14 15 11 H 0.000000 12 C 2.129721 0.000000 13 H 2.515291 1.077816 0.000000 14 C 3.203822 1.312423 2.069309 0.000000 15 H 3.528134 2.090308 3.040236 1.074400 0.000000 16 H 4.104452 2.090965 2.415420 1.073679 1.821290 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 -1.579549 0.115238 -0.475068 2 1 0 -2.049906 0.097308 -1.442926 3 6 0 -0.815272 -1.143490 -0.105002 4 1 0 -1.442619 -1.760549 0.535458 5 1 0 -0.633537 -1.721347 -1.006656 6 6 0 -1.746373 1.174503 0.281848 7 1 0 -2.330397 2.013313 -0.047128 8 1 0 -1.325966 1.261297 1.266264 9 6 0 0.545663 -0.897388 0.603134 10 1 0 0.396293 -0.316343 1.506026 11 1 0 0.949892 -1.860984 0.904613 12 6 0 1.531783 -0.206565 -0.303694 13 1 0 1.791757 -0.757295 -1.192962 14 6 0 2.069925 0.971186 -0.089777 15 1 0 1.840278 1.550859 0.785195 16 1 0 2.767137 1.412837 -0.776528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3497629 2.4388829 1.9333346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7364646968 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) = -231.687498607 A.U. after 11 cycles Convg = 0.6513D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003501687 -0.000318818 0.002690767 2 1 0.000027512 -0.000609928 -0.000153671 3 6 0.001627827 -0.000721325 -0.000907780 4 1 -0.000371201 -0.001076640 -0.000254713 5 1 -0.000675594 0.000189745 -0.000698612 6 6 -0.004180980 0.002475384 -0.002654957 7 1 0.000433364 -0.000512340 0.000332991 8 1 0.000625536 -0.000968242 -0.000298976 9 6 -0.002222732 0.002355306 0.000220659 10 1 0.000214319 -0.000130054 0.000518886 11 1 -0.000310935 0.000073669 0.000701674 12 6 0.005124376 0.000247518 0.001903733 13 1 -0.000560794 -0.000009570 0.000248119 14 6 -0.003836298 -0.001614841 -0.002280016 15 1 -0.000003790 0.000460660 0.000340230 16 1 0.000607703 0.000159476 0.000291664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124376 RMS 0.001607846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003954760 RMS 0.000935401 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 2.91D-01 RLast= 2.88D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00181 0.00239 0.00639 0.01250 0.01579 Eigenvalues --- 0.02651 0.02686 0.02700 0.02883 0.03723 Eigenvalues --- 0.05151 0.05313 0.05731 0.09083 0.09620 Eigenvalues --- 0.12747 0.13428 0.14740 0.15993 0.16001 Eigenvalues --- 0.16008 0.16050 0.16210 0.20953 0.21658 Eigenvalues --- 0.22278 0.25875 0.28469 0.28848 0.36099 Eigenvalues --- 0.37066 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37301 0.37312 0.52881 Eigenvalues --- 0.56380 0.674301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27750607D-04. Quartic linear search produced a step of -0.40891. Iteration 1 RMS(Cart)= 0.02388290 RMS(Int)= 0.00027785 Iteration 2 RMS(Cart)= 0.00049700 RMS(Int)= 0.00005783 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 -0.00009 -0.00019 -0.00063 -0.00083 2.03298 R2 2.86931 -0.00037 -0.00111 0.00298 0.00187 2.87118 R3 2.48037 0.00395 0.00374 0.00269 0.00643 2.48680 R4 2.05669 -0.00104 -0.00079 -0.00266 -0.00344 2.05325 R5 2.05270 -0.00095 -0.00117 -0.00159 -0.00275 2.04995 R6 2.93618 -0.00232 -0.00499 0.00005 -0.00495 2.93123 R7 2.02907 -0.00019 -0.00029 -0.00034 -0.00063 2.02844 R8 2.02946 0.00004 0.00041 -0.00071 -0.00030 2.02916 R9 2.04854 -0.00050 -0.00110 -0.00078 -0.00188 2.04666 R10 2.05521 -0.00063 -0.00068 -0.00177 -0.00245 2.05276 R11 2.84842 0.00050 -0.00089 0.00460 0.00371 2.85213 R12 2.03678 -0.00026 -0.00048 -0.00073 -0.00121 2.03557 R13 2.48012 0.00364 0.00331 0.00256 0.00587 2.48599 R14 2.03032 0.00005 0.00069 -0.00077 -0.00008 2.03024 R15 2.02896 -0.00020 -0.00012 -0.00059 -0.00071 2.02825 A1 2.01015 0.00108 0.00224 0.00550 0.00760 2.01775 A2 2.06746 0.00143 0.00323 0.00194 0.00502 2.07248 A3 2.20489 -0.00250 -0.00561 -0.00621 -0.01196 2.19293 A4 1.90001 0.00048 0.00491 -0.00602 -0.00115 1.89886 A5 1.89960 0.00079 0.00149 0.00504 0.00654 1.90614 A6 2.00497 -0.00137 -0.01015 0.00140 -0.00877 1.99620 A7 1.85802 -0.00001 -0.00046 0.00485 0.00442 1.86244 A8 1.90338 -0.00009 0.00092 -0.00384 -0.00296 1.90042 A9 1.89233 0.00030 0.00388 -0.00105 0.00286 1.89520 A10 2.12105 -0.00026 -0.00068 -0.00143 -0.00233 2.11872 A11 2.14608 -0.00073 -0.00180 -0.00332 -0.00533 2.14074 A12 2.01599 0.00099 0.00245 0.00521 0.00744 2.02343 A13 1.92176 -0.00007 0.00073 0.00083 0.00158 1.92334 A14 1.88763 -0.00054 0.00249 -0.00682 -0.00435 1.88327 A15 1.95135 0.00039 -0.00736 0.00919 0.00183 1.95318 A16 1.87049 0.00026 -0.00035 0.00391 0.00358 1.87408 A17 1.92365 0.00019 0.00043 0.00215 0.00259 1.92624 A18 1.90676 -0.00024 0.00441 -0.00978 -0.00539 1.90137 A19 2.00423 0.00099 0.00464 0.00276 0.00739 2.01162 A20 2.19134 -0.00130 -0.00803 -0.00017 -0.00821 2.18313 A21 2.08761 0.00031 0.00339 -0.00260 0.00078 2.08839 A22 2.12853 -0.00007 -0.00198 -0.00021 -0.00225 2.12628 A23 2.13075 -0.00064 -0.00051 -0.00348 -0.00406 2.12669 A24 2.02391 0.00070 0.00248 0.00373 0.00615 2.03006 D1 -1.72357 -0.00057 -0.01091 -0.00518 -0.01607 -1.73964 D2 0.29491 0.00010 -0.00793 0.00005 -0.00787 0.28704 D3 2.41991 0.00013 -0.00872 0.00348 -0.00528 2.41463 D4 1.37729 -0.00025 -0.01448 0.03132 0.01687 1.39416 D5 -2.88741 0.00042 -0.01150 0.03655 0.02507 -2.86234 D6 -0.76241 0.00045 -0.01229 0.03998 0.02766 -0.73475 D7 -0.00716 -0.00017 0.00125 -0.00175 -0.00050 -0.00766 D8 3.12086 0.00086 -0.00025 0.04033 0.04007 -3.12225 D9 -3.10682 -0.00048 0.00496 -0.03939 -0.03443 -3.14125 D10 0.02120 0.00055 0.00345 0.00269 0.00615 0.02735 D11 1.00691 -0.00028 -0.03448 -0.00630 -0.04078 0.96613 D12 3.04549 -0.00032 -0.03304 -0.00508 -0.03812 3.00737 D13 -1.13769 -0.00074 -0.03049 -0.01602 -0.04651 -1.18420 D14 -1.13098 0.00013 -0.03448 0.00354 -0.03095 -1.16192 D15 0.90760 0.00008 -0.03304 0.00476 -0.02829 0.87931 D16 3.00761 -0.00034 -0.03049 -0.00619 -0.03668 2.97092 D17 3.13585 0.00003 -0.03656 0.00041 -0.03615 3.09971 D18 -1.10875 -0.00002 -0.03512 0.00163 -0.03349 -1.14224 D19 0.99125 -0.00044 -0.03258 -0.00932 -0.04188 0.94937 D20 -1.07387 0.00045 -0.02124 0.04489 0.02364 -1.05023 D21 2.06696 0.00040 -0.02333 0.03756 0.01422 2.08118 D22 3.06578 0.00013 -0.01742 0.03590 0.01848 3.08426 D23 -0.07657 0.00008 -0.01951 0.02857 0.00905 -0.06752 D24 1.01491 -0.00015 -0.01991 0.03572 0.01583 1.03074 D25 -2.12744 -0.00019 -0.02200 0.02839 0.00640 -2.12104 D26 0.00446 -0.00034 0.00361 -0.01605 -0.01245 -0.00799 D27 -3.13933 0.00006 0.00152 0.00806 0.00957 -3.12976 D28 -3.13792 -0.00039 0.00143 -0.02370 -0.02226 3.12301 D29 0.00147 0.00001 -0.00066 0.00041 -0.00024 0.00123 Item Value Threshold Converged? Maximum Force 0.003955 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.069899 0.001800 NO RMS Displacement 0.023869 0.001200 NO Predicted change in Energy=-1.838966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004916 0.170142 0.056789 2 1 0 0.139322 0.054839 1.117923 3 6 0 1.252467 -0.024942 -0.788208 4 1 0 1.657382 0.950077 -1.044983 5 1 0 2.008461 -0.530822 -0.197174 6 6 0 -1.192074 0.469639 -0.400657 7 1 0 -2.028742 0.592433 0.260484 8 1 0 -1.400671 0.582138 -1.447960 9 6 0 1.022393 -0.832392 -2.092483 10 1 0 0.240553 -0.372320 -2.684128 11 1 0 1.937549 -0.791653 -2.676281 12 6 0 0.685950 -2.276148 -1.809087 13 1 0 1.439266 -2.826470 -1.270601 14 6 0 -0.432834 -2.874238 -2.157264 15 1 0 -1.214289 -2.354329 -2.680011 16 1 0 -0.622746 -3.903413 -1.919120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075809 0.000000 3 C 1.519363 2.208799 0.000000 4 H 2.133740 2.790003 1.086532 0.000000 5 H 2.137766 2.359271 1.084787 1.742154 0.000000 6 C 1.315956 2.061737 2.524003 2.960638 3.359428 7 H 2.087004 2.392637 3.499606 3.926788 4.215468 8 H 2.099925 3.038647 2.800528 3.106357 3.798069 9 C 2.580641 3.445824 1.551142 2.162790 2.157654 10 H 2.804001 3.827311 2.176960 2.538294 3.055416 11 H 3.482785 4.283241 2.149884 2.402759 2.493799 12 C 3.151132 3.781493 2.535953 3.454860 2.719092 13 H 3.577570 3.961924 2.848886 3.789562 2.597350 14 C 3.789711 4.430994 3.582323 4.497950 3.910687 15 H 3.917843 4.696878 3.884566 4.673212 4.458226 16 H 4.570779 5.046993 4.453978 5.433181 4.611151 6 7 8 9 10 6 C 0.000000 7 H 1.073405 0.000000 8 H 1.073784 1.820264 0.000000 9 C 3.075943 4.108042 2.878809 0.000000 10 H 2.824103 3.840728 2.265550 1.083045 0.000000 11 H 4.069873 5.125597 3.813107 1.086274 1.748056 12 C 3.612478 4.458860 3.557273 1.509283 2.142110 13 H 4.306401 5.104919 4.440192 2.196729 3.075358 14 C 3.852743 4.517769 3.658737 2.508190 2.643980 15 H 3.629153 4.241846 3.189910 2.768435 2.458647 16 H 4.664059 5.190388 4.576824 3.488223 3.714719 11 12 13 14 15 11 H 0.000000 12 C 2.126558 0.000000 13 H 2.522836 1.077176 0.000000 14 C 3.197696 1.315530 2.072007 0.000000 15 H 3.517962 2.091777 3.041498 1.074356 0.000000 16 H 4.100177 2.091120 2.415011 1.073303 1.824428 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 -1.589471 0.112795 -0.481588 2 1 0 -2.045911 0.105480 -1.455740 3 6 0 -0.817806 -1.141719 -0.108504 4 1 0 -1.443311 -1.761043 0.528468 5 1 0 -0.618581 -1.718303 -1.005512 6 6 0 -1.743075 1.173991 0.281307 7 1 0 -2.304561 2.025872 -0.052207 8 1 0 -1.300959 1.255449 1.256453 9 6 0 0.527303 -0.874105 0.616139 10 1 0 0.363416 -0.262972 1.495140 11 1 0 0.920581 -1.828829 0.953517 12 6 0 1.538252 -0.222456 -0.295601 13 1 0 1.802432 -0.792225 -1.170746 14 6 0 2.084868 0.957664 -0.097745 15 1 0 1.834120 1.562585 0.753981 16 1 0 2.792352 1.376964 -0.787406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3907932 2.4259978 1.9335909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7762338364 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) = -231.687600638 A.U. after 11 cycles Convg = 0.3149D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508873 -0.001812189 -0.000172514 2 1 0.000292109 0.000821737 0.000033567 3 6 -0.000717233 0.000350859 -0.000466985 4 1 0.000479009 0.000025023 -0.000097636 5 1 -0.000172968 0.000048003 0.000045134 6 6 -0.000275694 -0.001281448 -0.000088508 7 1 0.000238846 0.000805608 0.000084043 8 1 0.000152500 0.000703031 0.000302611 9 6 0.000235384 -0.000199317 0.000648534 10 1 0.000330074 -0.000353415 0.000029900 11 1 0.000262229 0.000278500 -0.000486513 12 6 -0.000584431 0.000610873 0.000438646 13 1 0.000186813 0.000053738 -0.000294548 14 6 -0.000379783 0.000358926 0.000774282 15 1 0.000261415 -0.000212042 -0.000382598 16 1 0.000200602 -0.000197887 -0.000367415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812189 RMS 0.000500497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001091141 RMS 0.000342107 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 5.55D-01 RLast= 1.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00148 0.00250 0.00640 0.01263 0.01726 Eigenvalues --- 0.02625 0.02689 0.02744 0.03719 0.04641 Eigenvalues --- 0.05178 0.05385 0.05819 0.09098 0.09500 Eigenvalues --- 0.12822 0.13509 0.14741 0.15998 0.16004 Eigenvalues --- 0.16022 0.16092 0.16295 0.21088 0.21815 Eigenvalues --- 0.22275 0.26476 0.28659 0.28851 0.36120 Eigenvalues --- 0.37014 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37244 0.37294 0.37729 0.52285 Eigenvalues --- 0.55894 0.635821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.12232879D-05. Quartic linear search produced a step of -0.30808. Iteration 1 RMS(Cart)= 0.01861868 RMS(Int)= 0.00017970 Iteration 2 RMS(Cart)= 0.00024763 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 -0.00002 0.00025 -0.00013 0.00013 2.03311 R2 2.87118 0.00007 -0.00057 0.00037 -0.00020 2.87098 R3 2.48680 -0.00016 -0.00198 0.00134 -0.00064 2.48616 R4 2.05325 0.00022 0.00106 -0.00063 0.00043 2.05368 R5 2.04995 -0.00012 0.00085 -0.00092 -0.00007 2.04988 R6 2.93123 -0.00056 0.00152 -0.00289 -0.00136 2.92987 R7 2.02844 -0.00004 0.00019 -0.00020 0.00000 2.02844 R8 2.02916 -0.00025 0.00009 -0.00038 -0.00029 2.02887 R9 2.04666 -0.00040 0.00058 -0.00103 -0.00045 2.04620 R10 2.05276 0.00049 0.00075 0.00043 0.00118 2.05394 R11 2.85213 -0.00049 -0.00114 -0.00065 -0.00179 2.85034 R12 2.03557 -0.00004 0.00037 -0.00031 0.00006 2.03563 R13 2.48599 -0.00005 -0.00181 0.00135 -0.00046 2.48553 R14 2.03024 -0.00011 0.00003 -0.00003 0.00000 2.03024 R15 2.02825 0.00007 0.00022 -0.00008 0.00014 2.02839 A1 2.01775 -0.00042 -0.00234 0.00089 -0.00147 2.01628 A2 2.07248 -0.00019 -0.00155 0.00111 -0.00046 2.07203 A3 2.19293 0.00060 0.00369 -0.00207 0.00160 2.19453 A4 1.89886 -0.00001 0.00035 0.00178 0.00215 1.90101 A5 1.90614 -0.00046 -0.00201 0.00000 -0.00201 1.90413 A6 1.99620 0.00096 0.00270 0.00031 0.00302 1.99921 A7 1.86244 0.00004 -0.00136 0.00034 -0.00102 1.86141 A8 1.90042 -0.00033 0.00091 -0.00127 -0.00036 1.90007 A9 1.89520 -0.00026 -0.00088 -0.00116 -0.00205 1.89315 A10 2.11872 -0.00010 0.00072 -0.00067 0.00006 2.11878 A11 2.14074 0.00013 0.00164 -0.00076 0.00089 2.14164 A12 2.02343 0.00000 -0.00229 0.00161 -0.00068 2.02275 A13 1.92334 0.00033 -0.00049 0.00040 -0.00009 1.92325 A14 1.88327 0.00001 0.00134 -0.00065 0.00069 1.88396 A15 1.95318 -0.00030 -0.00056 0.00109 0.00053 1.95370 A16 1.87408 -0.00020 -0.00110 -0.00008 -0.00118 1.87290 A17 1.92624 -0.00008 -0.00080 -0.00076 -0.00156 1.92468 A18 1.90137 0.00024 0.00166 -0.00004 0.00162 1.90299 A19 2.01162 -0.00030 -0.00228 0.00059 -0.00169 2.00993 A20 2.18313 0.00032 0.00253 -0.00101 0.00151 2.18465 A21 2.08839 -0.00001 -0.00024 0.00047 0.00022 2.08861 A22 2.12628 0.00007 0.00069 -0.00018 0.00051 2.12679 A23 2.12669 -0.00006 0.00125 -0.00084 0.00041 2.12710 A24 2.03006 0.00000 -0.00190 0.00112 -0.00078 2.02928 D1 -1.73964 0.00046 0.00495 0.01801 0.02296 -1.71668 D2 0.28704 0.00025 0.00243 0.01940 0.02182 0.30886 D3 2.41463 0.00023 0.00163 0.01811 0.01974 2.43437 D4 1.39416 -0.00024 -0.00520 0.00709 0.00190 1.39606 D5 -2.86234 -0.00045 -0.00772 0.00848 0.00076 -2.86158 D6 -0.73475 -0.00047 -0.00852 0.00719 -0.00133 -0.73608 D7 -0.00766 0.00037 0.00016 0.00166 0.00181 -0.00585 D8 -3.12225 -0.00099 -0.01234 -0.00690 -0.01925 -3.14150 D9 -3.14125 0.00109 0.01061 0.01289 0.02349 -3.11775 D10 0.02735 -0.00027 -0.00189 0.00433 0.00243 0.02978 D11 0.96613 0.00014 0.01256 -0.00488 0.00768 0.97381 D12 3.00737 0.00010 0.01174 -0.00513 0.00661 3.01398 D13 -1.18420 0.00022 0.01433 -0.00495 0.00938 -1.17483 D14 -1.16192 -0.00026 0.00953 -0.00646 0.00308 -1.15884 D15 0.87931 -0.00031 0.00872 -0.00670 0.00202 0.88133 D16 2.97092 -0.00018 0.01130 -0.00652 0.00478 2.97571 D17 3.09971 0.00000 0.01114 -0.00554 0.00560 3.10530 D18 -1.14224 -0.00004 0.01032 -0.00579 0.00453 -1.13771 D19 0.94937 0.00008 0.01290 -0.00561 0.00730 0.95666 D20 -1.05023 -0.00003 -0.00728 0.02530 0.01801 -1.03221 D21 2.08118 0.00025 -0.00438 0.03086 0.02648 2.10766 D22 3.08426 -0.00018 -0.00569 0.02457 0.01888 3.10314 D23 -0.06752 0.00010 -0.00279 0.03013 0.02734 -0.04018 D24 1.03074 -0.00004 -0.00488 0.02513 0.02026 1.05100 D25 -2.12104 0.00024 -0.00197 0.03069 0.02872 -2.09232 D26 -0.00799 0.00028 0.00384 -0.00341 0.00043 -0.00756 D27 -3.12976 -0.00054 -0.00295 -0.00994 -0.01289 3.14054 D28 3.12301 0.00057 0.00686 0.00238 0.00924 3.13224 D29 0.00123 -0.00025 0.00007 -0.00416 -0.00408 -0.00285 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.080377 0.001800 NO RMS Displacement 0.018577 0.001200 NO Predicted change in Energy=-5.155034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007083 0.171688 0.060895 2 1 0 0.153096 0.079521 1.122824 3 6 0 1.250334 -0.023430 -0.790218 4 1 0 1.654796 0.950769 -1.051736 5 1 0 2.008881 -0.526750 -0.200338 6 6 0 -1.193405 0.467341 -0.388844 7 1 0 -2.021135 0.611102 0.279279 8 1 0 -1.410924 0.574643 -1.434721 9 6 0 1.019827 -0.836003 -2.090369 10 1 0 0.239742 -0.376971 -2.684694 11 1 0 1.935478 -0.799477 -2.674830 12 6 0 0.677752 -2.276364 -1.801539 13 1 0 1.421486 -2.820790 -1.244012 14 6 0 -0.429553 -2.881254 -2.172973 15 1 0 -1.198109 -2.369849 -2.722545 16 1 0 -0.618444 -3.911636 -1.938940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.519256 2.207773 0.000000 4 H 2.135386 2.782604 1.086759 0.000000 5 H 2.136177 2.358445 1.084750 1.741643 0.000000 6 C 1.315617 2.061215 2.524642 2.964013 3.358331 7 H 2.086731 2.391951 3.499852 3.924212 4.214946 8 H 2.099996 3.038476 2.802743 3.112360 3.798925 9 C 2.582446 3.451669 1.550420 2.162059 2.155477 10 H 2.809523 3.835765 2.176081 2.536104 3.053574 11 H 3.485120 4.286223 2.150217 2.403452 2.490558 12 C 3.148241 3.791749 2.535022 3.454158 2.719724 13 H 3.557843 3.952535 2.839092 3.783657 2.587838 14 C 3.808054 4.468551 3.591823 4.504007 3.921854 15 H 3.957201 4.755211 3.903133 4.685848 4.476977 16 H 4.589571 5.089107 4.464308 5.440380 4.624178 6 7 8 9 10 6 C 0.000000 7 H 1.073403 0.000000 8 H 1.073632 1.819748 0.000000 9 C 3.080955 4.117863 2.885887 0.000000 10 H 2.835084 3.856552 2.278750 1.082805 0.000000 11 H 4.076821 5.135298 3.824197 1.086898 1.747607 12 C 3.608997 4.466683 3.553219 1.508336 2.139979 13 H 4.287280 5.094109 4.425819 2.194773 3.073164 14 C 3.870358 4.554473 3.667605 2.508102 2.642205 15 H 3.673667 4.309802 3.220840 2.769760 2.457725 16 H 4.680686 5.229073 4.583553 3.488034 3.713016 11 12 13 14 15 11 H 0.000000 12 C 2.127371 0.000000 13 H 2.529255 1.077208 0.000000 14 C 3.190459 1.315286 2.071949 0.000000 15 H 3.505384 2.091852 3.041658 1.074357 0.000000 16 H 4.092626 2.091200 2.415406 1.073377 1.824049 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 -1.594473 0.112909 -0.477993 2 1 0 -2.072688 0.089833 -1.441469 3 6 0 -0.821713 -1.139493 -0.100543 4 1 0 -1.443255 -1.756539 0.542873 5 1 0 -0.628273 -1.720525 -0.995901 6 6 0 -1.744178 1.180117 0.276661 7 1 0 -2.324939 2.020722 -0.052418 8 1 0 -1.295924 1.271318 1.247968 9 6 0 0.528599 -0.872591 0.613054 10 1 0 0.371842 -0.261982 1.493423 11 1 0 0.924698 -1.827631 0.948242 12 6 0 1.531426 -0.218941 -0.304637 13 1 0 1.774767 -0.780238 -1.191264 14 6 0 2.101195 0.948036 -0.096054 15 1 0 1.878061 1.540991 0.771619 16 1 0 2.810579 1.363833 -0.786000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4117871 2.4121100 1.9261535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6786462471 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) = -231.687658185 A.U. after 10 cycles Convg = 0.4039D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188950 -0.000107176 -0.000044606 2 1 0.000162263 0.000132554 -0.000038148 3 6 -0.000230158 -0.000491271 -0.000342155 4 1 0.000105359 0.000040591 0.000145188 5 1 0.000009005 0.000047318 0.000110805 6 6 -0.000396305 0.000016451 -0.000192696 7 1 0.000085951 0.000017391 0.000066442 8 1 0.000113569 0.000025446 0.000087151 9 6 -0.000274543 0.000447470 0.000422731 10 1 0.000119295 -0.000116885 -0.000163519 11 1 0.000010238 0.000075297 -0.000106925 12 6 0.000215726 0.000034503 0.000295403 13 1 0.000016622 -0.000053254 -0.000105999 14 6 -0.000314741 -0.000041752 -0.000134145 15 1 0.000104091 -0.000022581 -0.000065506 16 1 0.000084677 -0.000004102 0.000065980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491271 RMS 0.000182775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335725 RMS 0.000105095 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.12D+00 RLast= 7.97D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00123 0.00247 0.00640 0.01267 0.01710 Eigenvalues --- 0.02669 0.02688 0.02776 0.03704 0.04763 Eigenvalues --- 0.05225 0.05306 0.05596 0.09090 0.09779 Eigenvalues --- 0.12747 0.13496 0.14727 0.15992 0.16008 Eigenvalues --- 0.16046 0.16071 0.16134 0.21191 0.21825 Eigenvalues --- 0.22310 0.25976 0.28340 0.28938 0.36087 Eigenvalues --- 0.37056 0.37182 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37322 0.37666 0.52767 Eigenvalues --- 0.56920 0.631301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70143946D-05. Quartic linear search produced a step of 0.14273. Iteration 1 RMS(Cart)= 0.02045938 RMS(Int)= 0.00020546 Iteration 2 RMS(Cart)= 0.00027045 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00003 0.00002 -0.00009 -0.00008 2.03303 R2 2.87098 -0.00018 -0.00003 -0.00035 -0.00037 2.87060 R3 2.48616 0.00021 -0.00009 0.00023 0.00013 2.48629 R4 2.05368 0.00004 0.00006 0.00001 0.00008 2.05375 R5 2.04988 0.00004 -0.00001 0.00012 0.00011 2.04999 R6 2.92987 -0.00034 -0.00019 -0.00091 -0.00111 2.92876 R7 2.02844 -0.00002 0.00000 -0.00007 -0.00007 2.02837 R8 2.02887 -0.00011 -0.00004 -0.00051 -0.00055 2.02832 R9 2.04620 -0.00005 -0.00006 -0.00017 -0.00024 2.04597 R10 2.05394 0.00007 0.00017 0.00031 0.00048 2.05442 R11 2.85034 0.00007 -0.00026 0.00073 0.00048 2.85082 R12 2.03563 -0.00002 0.00001 -0.00006 -0.00005 2.03557 R13 2.48553 0.00018 -0.00007 0.00029 0.00022 2.48575 R14 2.03024 -0.00005 0.00000 -0.00038 -0.00038 2.02986 R15 2.02839 0.00000 0.00002 -0.00001 0.00001 2.02840 A1 2.01628 -0.00022 -0.00021 -0.00145 -0.00167 2.01461 A2 2.07203 0.00006 -0.00007 0.00023 0.00016 2.07219 A3 2.19453 0.00017 0.00023 0.00116 0.00138 2.19591 A4 1.90101 -0.00016 0.00031 -0.00240 -0.00210 1.89891 A5 1.90413 -0.00013 -0.00029 -0.00083 -0.00112 1.90301 A6 1.99921 0.00029 0.00043 0.00385 0.00428 2.00350 A7 1.86141 -0.00003 -0.00015 -0.00081 -0.00095 1.86046 A8 1.90007 0.00000 -0.00005 0.00007 0.00002 1.90009 A9 1.89315 0.00001 -0.00029 -0.00018 -0.00048 1.89267 A10 2.11878 -0.00008 0.00001 -0.00064 -0.00064 2.11814 A11 2.14164 -0.00005 0.00013 -0.00035 -0.00023 2.14141 A12 2.02275 0.00012 -0.00010 0.00099 0.00089 2.02364 A13 1.92325 0.00023 -0.00001 0.00260 0.00259 1.92584 A14 1.88396 -0.00004 0.00010 -0.00169 -0.00159 1.88237 A15 1.95370 -0.00010 0.00008 0.00171 0.00178 1.95549 A16 1.87290 -0.00011 -0.00017 -0.00136 -0.00153 1.87137 A17 1.92468 -0.00001 -0.00022 0.00044 0.00021 1.92489 A18 1.90299 0.00002 0.00023 -0.00195 -0.00172 1.90127 A19 2.00993 0.00004 -0.00024 -0.00029 -0.00054 2.00939 A20 2.18465 0.00000 0.00022 0.00131 0.00152 2.18617 A21 2.08861 -0.00004 0.00003 -0.00101 -0.00099 2.08762 A22 2.12679 0.00002 0.00007 0.00043 0.00050 2.12729 A23 2.12710 -0.00012 0.00006 -0.00103 -0.00098 2.12612 A24 2.02928 0.00010 -0.00011 0.00061 0.00050 2.02977 D1 -1.71668 0.00016 0.00328 0.03135 0.03463 -1.68205 D2 0.30886 -0.00004 0.00311 0.02861 0.03172 0.34058 D3 2.43437 0.00007 0.00282 0.03041 0.03323 2.46759 D4 1.39606 0.00008 0.00027 0.02931 0.02958 1.42565 D5 -2.86158 -0.00011 0.00011 0.02657 0.02668 -2.83490 D6 -0.73608 0.00000 -0.00019 0.02837 0.02818 -0.70790 D7 -0.00585 -0.00001 0.00026 -0.00120 -0.00095 -0.00680 D8 -3.14150 -0.00009 -0.00275 -0.00118 -0.00393 3.13775 D9 -3.11775 0.00007 0.00335 0.00092 0.00427 -3.11348 D10 0.02978 -0.00001 0.00035 0.00094 0.00129 0.03107 D11 0.97381 -0.00001 0.00110 -0.00441 -0.00331 0.97050 D12 3.01398 -0.00003 0.00094 -0.00558 -0.00463 3.00935 D13 -1.17483 -0.00009 0.00134 -0.00805 -0.00671 -1.18154 D14 -1.15884 -0.00001 0.00044 -0.00400 -0.00356 -1.16240 D15 0.88133 -0.00003 0.00029 -0.00517 -0.00489 0.87644 D16 2.97571 -0.00009 0.00068 -0.00765 -0.00697 2.96874 D17 3.10530 0.00002 0.00080 -0.00299 -0.00219 3.10312 D18 -1.13771 0.00000 0.00065 -0.00416 -0.00351 -1.14122 D19 0.95666 -0.00006 0.00104 -0.00663 -0.00559 0.95107 D20 -1.03221 0.00010 0.00257 0.01824 0.02081 -1.01140 D21 2.10766 0.00016 0.00378 0.02348 0.02726 2.13492 D22 3.10314 -0.00012 0.00269 0.01337 0.01606 3.11920 D23 -0.04018 -0.00005 0.00390 0.01860 0.02251 -0.01767 D24 1.05100 0.00000 0.00289 0.01592 0.01881 1.06981 D25 -2.09232 0.00007 0.00410 0.02116 0.02526 -2.06706 D26 -0.00756 0.00006 0.00006 -0.00090 -0.00084 -0.00840 D27 3.14054 -0.00002 -0.00184 -0.00240 -0.00424 3.13630 D28 3.13224 0.00013 0.00132 0.00456 0.00588 3.13812 D29 -0.00285 0.00005 -0.00058 0.00306 0.00248 -0.00037 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.087880 0.001800 NO RMS Displacement 0.020482 0.001200 NO Predicted change in Energy=-9.443784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012658 0.185866 0.066647 2 1 0 0.169601 0.126025 1.129289 3 6 0 1.250619 -0.023791 -0.788357 4 1 0 1.663111 0.946690 -1.051317 5 1 0 2.006017 -0.532045 -0.198561 6 6 0 -1.193467 0.463282 -0.379824 7 1 0 -2.014950 0.622774 0.292370 8 1 0 -1.420597 0.541813 -1.425913 9 6 0 1.013722 -0.836163 -2.086786 10 1 0 0.235397 -0.375729 -2.682107 11 1 0 1.929061 -0.802902 -2.672406 12 6 0 0.669008 -2.276291 -1.798617 13 1 0 1.404429 -2.817085 -1.226766 14 6 0 -0.427298 -2.887910 -2.191455 15 1 0 -1.185830 -2.383131 -2.760349 16 1 0 -0.614577 -3.918862 -1.958610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.519057 2.206447 0.000000 4 H 2.133704 2.767509 1.086798 0.000000 5 H 2.135231 2.359802 1.084808 1.741102 0.000000 6 C 1.315688 2.061339 2.525410 2.973991 3.355627 7 H 2.086392 2.391539 3.499994 3.929192 4.212220 8 H 2.099679 3.038201 2.803886 3.132650 3.794897 9 C 2.585333 3.461429 1.549835 2.161589 2.154653 10 H 2.814365 3.844844 2.177344 2.539022 3.054100 11 H 3.486069 4.290861 2.148706 2.399944 2.489818 12 C 3.157882 3.820100 2.536268 3.454606 2.718485 13 H 3.553542 3.967076 2.831670 3.776731 2.576920 14 C 3.839359 4.524094 3.603785 4.513743 3.929725 15 H 4.003502 4.823105 3.923203 4.703718 4.491900 16 H 4.619944 5.148900 4.474375 5.448361 4.629883 6 7 8 9 10 6 C 0.000000 7 H 1.073367 0.000000 8 H 1.073339 1.819974 0.000000 9 C 3.077981 4.118463 2.874279 0.000000 10 H 2.836565 3.861164 2.272052 1.082680 0.000000 11 H 4.075455 5.135920 3.818666 1.087153 1.746731 12 C 3.603755 4.469948 3.528040 1.508589 2.140260 13 H 4.269331 5.082574 4.393475 2.194616 3.073251 14 C 3.885809 4.584204 3.651807 2.509414 2.644042 15 H 3.710664 4.363714 3.223528 2.772152 2.460828 16 H 4.693706 5.258746 4.564105 3.488671 3.714794 11 12 13 14 15 11 H 0.000000 12 C 2.126527 0.000000 13 H 2.534176 1.077179 0.000000 14 C 3.182923 1.315403 2.071440 0.000000 15 H 3.493910 2.092073 3.041321 1.074157 0.000000 16 H 4.085194 2.090748 2.413689 1.073384 1.824167 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 -1.609707 0.111051 -0.469394 2 1 0 -2.118546 0.069677 -1.416384 3 6 0 -0.828230 -1.136249 -0.093798 4 1 0 -1.445211 -1.754641 0.552775 5 1 0 -0.638257 -1.717853 -0.989596 6 6 0 -1.737499 1.191459 0.270486 7 1 0 -2.329913 2.024993 -0.055678 8 1 0 -1.261301 1.299204 1.226353 9 6 0 0.524951 -0.867292 0.612285 10 1 0 0.375112 -0.254418 1.492131 11 1 0 0.920865 -1.822228 0.948814 12 6 0 1.526784 -0.220193 -0.311529 13 1 0 1.751258 -0.777584 -1.205533 14 6 0 2.122167 0.933150 -0.097976 15 1 0 1.923380 1.520464 0.779155 16 1 0 2.831817 1.340832 -0.792487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4396807 2.3955261 1.9163577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5434421300 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) = -231.687675996 A.U. after 10 cycles Convg = 0.9454D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071622 0.000067431 -0.000318952 2 1 0.000136699 0.000029164 0.000032770 3 6 -0.000215201 -0.000516280 -0.000163829 4 1 0.000163259 0.000075424 0.000101663 5 1 0.000059761 -0.000000408 0.000102668 6 6 -0.000124622 0.000031535 -0.000007929 7 1 0.000008319 -0.000030436 0.000019652 8 1 -0.000037496 -0.000144953 -0.000011924 9 6 -0.000105726 0.000324307 0.000210354 10 1 -0.000014643 0.000004261 -0.000110904 11 1 -0.000047794 0.000045071 -0.000034205 12 6 0.000228575 -0.000048457 0.000160810 13 1 -0.000030572 0.000024207 0.000095136 14 6 0.000023901 0.000008832 -0.000130604 15 1 -0.000118476 0.000107144 0.000017749 16 1 0.000002395 0.000023160 0.000037545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516280 RMS 0.000135721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452536 RMS 0.000123600 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.89D+00 RLast= 9.48D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00004 0.00215 0.00674 0.01325 0.01788 Eigenvalues --- 0.02668 0.02699 0.02962 0.03730 0.05049 Eigenvalues --- 0.05171 0.05422 0.08168 0.09338 0.09846 Eigenvalues --- 0.13117 0.13583 0.14877 0.15835 0.16008 Eigenvalues --- 0.16041 0.16068 0.16345 0.21163 0.21499 Eigenvalues --- 0.22635 0.28134 0.28836 0.29113 0.36103 Eigenvalues --- 0.37075 0.37197 0.37225 0.37230 0.37233 Eigenvalues --- 0.37238 0.37290 0.37379 0.37950 0.53944 Eigenvalues --- 0.61361 1.151341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.67041353D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13793461 RMS(Int)= 0.01659138 Iteration 2 RMS(Cart)= 0.02412722 RMS(Int)= 0.00045132 Iteration 3 RMS(Cart)= 0.00051631 RMS(Int)= 0.00010669 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00005 -0.00015 -0.00024 -0.00039 2.03264 R2 2.87060 -0.00021 -0.00075 -0.00127 -0.00202 2.86858 R3 2.48629 0.00011 0.00027 0.00100 0.00127 2.48756 R4 2.05375 0.00010 0.00015 0.00055 0.00070 2.05445 R5 2.04999 0.00010 0.00022 0.00053 0.00074 2.05073 R6 2.92876 -0.00045 -0.00221 -0.00642 -0.00863 2.92014 R7 2.02837 0.00000 -0.00014 -0.00037 -0.00051 2.02786 R8 2.02832 0.00001 -0.00111 -0.00315 -0.00426 2.02406 R9 2.04597 0.00007 -0.00047 -0.00133 -0.00180 2.04417 R10 2.05442 -0.00002 0.00096 0.00215 0.00311 2.05753 R11 2.85082 -0.00010 0.00095 0.00344 0.00439 2.85521 R12 2.03557 0.00002 -0.00011 -0.00038 -0.00049 2.03509 R13 2.48575 0.00003 0.00044 0.00156 0.00200 2.48775 R14 2.02986 0.00012 -0.00076 -0.00207 -0.00283 2.02704 R15 2.02840 -0.00001 0.00003 -0.00002 0.00001 2.02841 A1 2.01461 -0.00023 -0.00334 -0.00993 -0.01346 2.00115 A2 2.07219 0.00002 0.00031 0.00001 0.00011 2.07230 A3 2.19591 0.00021 0.00276 0.00913 0.01168 2.20759 A4 1.89891 0.00011 -0.00420 -0.01157 -0.01591 1.88300 A5 1.90301 -0.00001 -0.00223 -0.00614 -0.00851 1.89450 A6 2.00350 -0.00026 0.00857 0.02500 0.03353 2.03703 A7 1.86046 -0.00010 -0.00191 -0.00507 -0.00710 1.85336 A8 1.90009 0.00005 0.00004 -0.00062 -0.00051 1.89957 A9 1.89267 0.00021 -0.00095 -0.00360 -0.00457 1.88810 A10 2.11814 -0.00004 -0.00129 -0.00390 -0.00525 2.11289 A11 2.14141 0.00002 -0.00047 -0.00098 -0.00150 2.13991 A12 2.02364 0.00001 0.00178 0.00492 0.00664 2.03028 A13 1.92584 0.00014 0.00518 0.01342 0.01842 1.94427 A14 1.88237 0.00009 -0.00317 -0.00916 -0.01222 1.87015 A15 1.95549 -0.00033 0.00357 0.00987 0.01326 1.96875 A16 1.87137 -0.00009 -0.00305 -0.00730 -0.01029 1.86109 A17 1.92489 0.00006 0.00042 0.00161 0.00165 1.92654 A18 1.90127 0.00014 -0.00344 -0.00983 -0.01323 1.88804 A19 2.00939 0.00014 -0.00108 -0.00306 -0.00437 2.00502 A20 2.18617 -0.00030 0.00304 0.00853 0.01133 2.19750 A21 2.08762 0.00016 -0.00198 -0.00558 -0.00780 2.07982 A22 2.12729 -0.00002 0.00099 0.00291 0.00384 2.13112 A23 2.12612 -0.00001 -0.00196 -0.00568 -0.00771 2.11841 A24 2.02977 0.00003 0.00099 0.00281 0.00375 2.03352 D1 -1.68205 0.00010 0.06926 0.20204 0.27112 -1.41093 D2 0.34058 0.00004 0.06345 0.18631 0.24978 0.59036 D3 2.46759 0.00013 0.06645 0.19431 0.26075 2.72835 D4 1.42565 0.00016 0.05917 0.17411 0.23321 1.65886 D5 -2.83490 0.00010 0.05336 0.15838 0.21187 -2.62304 D6 -0.70790 0.00019 0.05636 0.16638 0.22284 -0.48505 D7 -0.00680 0.00001 -0.00189 -0.00372 -0.00569 -0.01248 D8 3.13775 0.00016 -0.00786 -0.01714 -0.02507 3.11268 D9 -3.11348 -0.00005 0.00855 0.02521 0.03383 -3.07965 D10 0.03107 0.00010 0.00258 0.01179 0.01444 0.04552 D11 0.97050 0.00000 -0.00661 -0.01870 -0.02517 0.94533 D12 3.00935 0.00003 -0.00926 -0.02539 -0.03465 2.97470 D13 -1.18154 0.00006 -0.01343 -0.03755 -0.05106 -1.23260 D14 -1.16240 0.00000 -0.00712 -0.02053 -0.02758 -1.18998 D15 0.87644 0.00002 -0.00977 -0.02722 -0.03705 0.83939 D16 2.96874 0.00005 -0.01394 -0.03938 -0.05346 2.91528 D17 3.10312 -0.00003 -0.00437 -0.01226 -0.01648 3.08664 D18 -1.14122 0.00000 -0.00702 -0.01895 -0.02596 -1.16718 D19 0.95107 0.00003 -0.01119 -0.03111 -0.04237 0.90870 D20 -1.01140 0.00002 0.04162 0.10802 0.14964 -0.86177 D21 2.13492 -0.00004 0.05452 0.13519 0.18974 2.32465 D22 3.11920 0.00003 0.03212 0.08254 0.11465 -3.04934 D23 -0.01767 -0.00003 0.04502 0.10970 0.15475 0.13708 D24 1.06981 0.00002 0.03763 0.09630 0.13388 1.20369 D25 -2.06706 -0.00004 0.05052 0.12346 0.17398 -1.89308 D26 -0.00840 -0.00006 -0.00168 -0.00642 -0.00807 -0.01646 D27 3.13630 0.00006 -0.00847 -0.02038 -0.02882 3.10748 D28 3.13812 -0.00011 0.01175 0.02186 0.03358 -3.11148 D29 -0.00037 0.00000 0.00496 0.00790 0.01283 0.01246 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.667778 0.001800 NO RMS Displacement 0.153180 0.001200 NO Predicted change in Energy=-1.230417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050104 0.290877 0.099045 2 1 0 0.285395 0.479398 1.131553 3 6 0 1.248811 -0.030002 -0.775268 4 1 0 1.726446 0.908719 -1.044709 5 1 0 1.972679 -0.578154 -0.180956 6 6 0 -1.196224 0.429048 -0.301421 7 1 0 -1.970257 0.712760 0.385543 8 1 0 -1.494960 0.282519 -1.319513 9 6 0 0.972633 -0.837149 -2.063716 10 1 0 0.213893 -0.362823 -2.671556 11 1 0 1.890348 -0.830660 -2.649581 12 6 0 0.601166 -2.275032 -1.785571 13 1 0 1.262980 -2.791614 -1.111105 14 6 0 -0.404947 -2.930727 -2.324899 15 1 0 -1.076509 -2.470412 -3.023266 16 1 0 -0.584651 -3.964209 -2.097340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075628 0.000000 3 C 1.517987 2.196275 0.000000 4 H 2.121326 2.645195 1.087167 0.000000 5 H 2.128359 2.384958 1.085201 1.737093 0.000000 6 C 1.316358 2.061831 2.532480 3.053614 3.327299 7 H 2.083729 2.387249 3.501653 3.968581 4.187377 8 H 2.097522 3.035812 2.814632 3.293190 3.749879 9 C 2.607879 3.523540 1.545270 2.157467 2.147546 10 H 2.851382 3.895906 2.185802 2.559544 3.056596 11 H 3.492748 4.311508 2.136744 2.372324 2.482871 12 C 3.230996 4.024452 2.545646 3.457080 2.708363 13 H 3.526653 4.084692 2.781993 3.729836 2.503648 14 C 4.057253 4.904344 3.681097 4.574174 3.972933 15 H 4.317731 5.274343 4.051693 4.815577 4.577873 16 H 4.830401 5.561329 4.537338 5.494964 4.655946 6 7 8 9 10 6 C 0.000000 7 H 1.073098 0.000000 8 H 1.071086 1.821601 0.000000 9 C 3.068041 4.130580 2.810073 0.000000 10 H 2.869325 3.908100 2.272590 1.081729 0.000000 11 H 4.077701 5.147659 3.803756 1.088798 1.740648 12 C 3.570065 4.500317 3.339465 1.510914 2.142777 13 H 4.132304 4.997441 4.135210 2.193560 3.071582 14 C 4.001083 4.803300 3.538909 2.519725 2.664069 15 H 3.978649 4.748827 3.264431 2.790568 2.496152 16 H 4.785400 5.473450 4.412298 3.493532 3.733279 11 12 13 14 15 11 H 0.000000 12 C 2.120074 0.000000 13 H 2.570183 1.076921 0.000000 14 C 3.127951 1.316463 2.067518 0.000000 15 H 3.410377 2.093957 3.038543 1.072661 0.000000 16 H 4.031093 2.087266 2.400287 1.073388 1.825018 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 -1.717203 0.095563 -0.396101 2 1 0 -2.437191 -0.065681 -1.178785 3 6 0 -0.862296 -1.113780 -0.063070 4 1 0 -1.441444 -1.762742 0.589132 5 1 0 -0.690395 -1.676623 -0.974838 6 6 0 -1.704625 1.257357 0.222666 7 1 0 -2.388705 2.037649 -0.050683 8 1 0 -1.032375 1.475405 1.027502 9 6 0 0.506808 -0.835968 0.597409 10 1 0 0.400320 -0.228114 1.485841 11 1 0 0.907174 -1.795008 0.922108 12 6 0 1.499166 -0.208579 -0.353628 13 1 0 1.594790 -0.707868 -1.303010 14 6 0 2.261096 0.833966 -0.097435 15 1 0 2.224378 1.349716 0.842383 16 1 0 2.965765 1.201909 -0.818698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6764856 2.2792252 1.8440264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5893291973 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) = -231.687740605 A.U. after 13 cycles Convg = 0.4711D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869229 0.001599493 -0.003322478 2 1 0.000248914 -0.000865855 0.000709641 3 6 -0.000159013 -0.000495078 0.001808890 4 1 0.000342836 0.000261698 -0.000197705 5 1 0.000608645 -0.000311525 0.000270608 6 6 0.002114070 0.000380955 0.000981427 7 1 -0.000644896 -0.000658151 -0.000123689 8 1 -0.000910821 -0.001410034 -0.000704151 9 6 0.000636563 -0.001015866 -0.001533322 10 1 -0.001155511 0.001172646 0.000325147 11 1 -0.000436770 -0.000136476 0.000395113 12 6 0.000490241 -0.000728831 -0.000108626 13 1 -0.000439223 0.000420213 0.001218302 14 6 0.002419509 0.000707559 0.000494117 15 1 -0.001651012 0.000927460 0.000021165 16 1 -0.000594302 0.000151793 -0.000234441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322478 RMS 0.001020165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005510003 RMS 0.001198817 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 5.25D-01 RLast= 7.18D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00035 0.00200 0.00677 0.01335 0.01801 Eigenvalues --- 0.02672 0.02699 0.02971 0.03552 0.04898 Eigenvalues --- 0.05107 0.05444 0.08211 0.09519 0.10000 Eigenvalues --- 0.13294 0.13919 0.14865 0.15643 0.16008 Eigenvalues --- 0.16057 0.16072 0.16291 0.21216 0.21441 Eigenvalues --- 0.22553 0.28018 0.29061 0.29226 0.36104 Eigenvalues --- 0.37068 0.37196 0.37224 0.37230 0.37233 Eigenvalues --- 0.37257 0.37276 0.37379 0.37959 0.53979 Eigenvalues --- 0.61269 1.430631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00803744D-05. Quartic linear search produced a step of -0.21680. Iteration 1 RMS(Cart)= 0.01047703 RMS(Int)= 0.00005222 Iteration 2 RMS(Cart)= 0.00007087 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00058 0.00008 0.00005 0.00014 2.03278 R2 2.86858 -0.00157 0.00044 -0.00240 -0.00197 2.86661 R3 2.48756 -0.00075 -0.00027 -0.00004 -0.00032 2.48724 R4 2.05445 0.00043 -0.00015 0.00010 -0.00005 2.05440 R5 2.05073 0.00071 -0.00016 0.00063 0.00047 2.05121 R6 2.92014 -0.00113 0.00187 -0.00213 -0.00026 2.91988 R7 2.02786 0.00021 0.00011 -0.00004 0.00007 2.02793 R8 2.02406 0.00112 0.00092 -0.00059 0.00033 2.02439 R9 2.04417 0.00114 0.00039 -0.00012 0.00027 2.04445 R10 2.05753 -0.00058 -0.00067 0.00057 -0.00011 2.05742 R11 2.85521 -0.00121 -0.00095 0.00176 0.00081 2.85602 R12 2.03509 0.00029 0.00011 -0.00019 -0.00008 2.03500 R13 2.48775 -0.00114 -0.00043 0.00025 -0.00018 2.48757 R14 2.02704 0.00142 0.00061 -0.00044 0.00017 2.02721 R15 2.02841 -0.00010 0.00000 0.00000 -0.00001 2.02840 A1 2.00115 -0.00002 0.00292 -0.00343 -0.00048 2.00067 A2 2.07230 0.00059 -0.00002 0.00193 0.00194 2.07423 A3 2.20759 -0.00050 -0.00253 0.00151 -0.00099 2.20660 A4 1.88300 0.00230 0.00345 -0.00397 -0.00049 1.88251 A5 1.89450 0.00135 0.00184 -0.00074 0.00113 1.89563 A6 2.03703 -0.00551 -0.00727 0.00458 -0.00269 2.03434 A7 1.85336 -0.00073 0.00154 -0.00139 0.00018 1.85354 A8 1.89957 0.00085 0.00011 0.00106 0.00115 1.90073 A9 1.88810 0.00209 0.00099 -0.00006 0.00094 1.88904 A10 2.11289 0.00049 0.00114 -0.00067 0.00048 2.11337 A11 2.13991 0.00016 0.00032 -0.00143 -0.00110 2.13881 A12 2.03028 -0.00062 -0.00144 0.00207 0.00064 2.03092 A13 1.94427 -0.00072 -0.00399 0.00154 -0.00242 1.94185 A14 1.87015 0.00100 0.00265 -0.00197 0.00066 1.87081 A15 1.96875 -0.00177 -0.00287 0.00376 0.00092 1.96967 A16 1.86109 0.00010 0.00223 -0.00153 0.00069 1.86177 A17 1.92654 0.00067 -0.00036 0.00064 0.00036 1.92690 A18 1.88804 0.00090 0.00287 -0.00301 -0.00015 1.88790 A19 2.00502 0.00111 0.00095 -0.00032 0.00068 2.00569 A20 2.19750 -0.00270 -0.00246 0.00152 -0.00089 2.19661 A21 2.07982 0.00162 0.00169 -0.00155 0.00019 2.08001 A22 2.13112 -0.00035 -0.00083 0.00073 -0.00009 2.13103 A23 2.11841 0.00081 0.00167 -0.00168 0.00000 2.11841 A24 2.03352 -0.00044 -0.00081 0.00087 0.00007 2.03360 D1 -1.41093 -0.00061 -0.05878 0.06777 0.00903 -1.40190 D2 0.59036 0.00041 -0.05415 0.06372 0.00956 0.59993 D3 2.72835 0.00032 -0.05653 0.06633 0.00980 2.73815 D4 1.65886 0.00061 -0.05056 0.06798 0.01743 1.67629 D5 -2.62304 0.00163 -0.04593 0.06392 0.01796 -2.60507 D6 -0.48505 0.00154 -0.04831 0.06653 0.01820 -0.46685 D7 -0.01248 -0.00001 0.00123 -0.00017 0.00108 -0.01140 D8 3.11268 0.00180 0.00544 -0.00221 0.00325 3.11593 D9 -3.07965 -0.00125 -0.00733 -0.00019 -0.00754 -3.08719 D10 0.04552 0.00056 -0.00313 -0.00223 -0.00538 0.04014 D11 0.94533 -0.00001 0.00546 -0.01012 -0.00469 0.94064 D12 2.97470 0.00030 0.00751 -0.01229 -0.00478 2.96992 D13 -1.23260 0.00103 0.01107 -0.01508 -0.00399 -1.23659 D14 -1.18998 0.00021 0.00598 -0.00900 -0.00304 -1.19302 D15 0.83939 0.00053 0.00803 -0.01117 -0.00313 0.83626 D16 2.91528 0.00126 0.01159 -0.01396 -0.00234 2.91294 D17 3.08664 -0.00047 0.00357 -0.00789 -0.00435 3.08229 D18 -1.16718 -0.00015 0.00563 -0.01006 -0.00444 -1.17162 D19 0.90870 0.00058 0.00918 -0.01284 -0.00365 0.90506 D20 -0.86177 -0.00065 -0.03244 0.04860 0.01616 -0.84561 D21 2.32465 -0.00145 -0.04113 0.05791 0.01676 2.34142 D22 -3.04934 0.00112 -0.02486 0.04323 0.01837 -3.03096 D23 0.13708 0.00032 -0.03355 0.05254 0.01898 0.15606 D24 1.20369 0.00012 -0.02902 0.04645 0.01744 1.22112 D25 -1.89308 -0.00068 -0.03772 0.05576 0.01804 -1.87504 D26 -0.01646 -0.00067 0.00175 -0.00180 -0.00006 -0.01652 D27 3.10748 0.00059 0.00625 -0.00757 -0.00133 3.10615 D28 -3.11148 -0.00149 -0.00728 0.00783 0.00056 -3.11093 D29 0.01246 -0.00022 -0.00278 0.00207 -0.00071 0.01175 Item Value Threshold Converged? Maximum Force 0.005510 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.037466 0.001800 NO RMS Displacement 0.010479 0.001200 NO Predicted change in Energy=-3.770062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055053 0.298364 0.098689 2 1 0 0.292398 0.496172 1.129064 3 6 0 1.251837 -0.028437 -0.774258 4 1 0 1.732831 0.908200 -1.044864 5 1 0 1.974110 -0.579116 -0.179884 6 6 0 -1.192960 0.422492 -0.300575 7 1 0 -1.968546 0.705339 0.385047 8 1 0 -1.491482 0.262693 -1.316915 9 6 0 0.968578 -0.835728 -2.060913 10 1 0 0.207738 -0.358386 -2.664003 11 1 0 1.883327 -0.831550 -2.651314 12 6 0 0.594546 -2.273166 -1.781574 13 1 0 1.248328 -2.787405 -1.097620 14 6 0 -0.404727 -2.930655 -2.331101 15 1 0 -1.067576 -2.472589 -3.039340 16 1 0 -0.586552 -3.963688 -2.103202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075701 0.000000 3 C 1.516947 2.195078 0.000000 4 H 2.120036 2.640185 1.087140 0.000000 5 H 2.128463 2.386995 1.085451 1.737387 0.000000 6 C 1.316190 2.062907 2.530759 3.057798 3.323871 7 H 2.083886 2.389389 3.500469 3.973159 4.184914 8 H 2.096898 3.036372 2.811589 3.299529 3.743236 9 C 2.604721 3.522375 1.545133 2.158177 2.148305 10 H 2.843783 3.889061 2.184067 2.559642 3.056082 11 H 3.490244 4.311050 2.137079 2.372775 2.485946 12 C 3.230976 4.028937 2.546669 3.458254 2.708950 13 H 3.518100 4.080907 2.777855 3.727603 2.499108 14 C 4.067167 4.919540 3.686575 4.578250 3.976976 15 H 4.334248 5.295154 4.060068 4.821821 4.584058 16 H 4.839945 5.577673 4.542242 5.498628 4.659557 6 7 8 9 10 6 C 0.000000 7 H 1.073133 0.000000 8 H 1.071260 1.822142 0.000000 9 C 3.058456 4.121202 2.794988 0.000000 10 H 2.856137 3.894153 2.255601 1.081874 0.000000 11 H 4.069660 5.139887 3.790425 1.088740 1.741161 12 C 3.557401 4.487223 3.316324 1.511343 2.143521 13 H 4.110792 4.974519 4.105820 2.194365 3.071892 14 C 3.998493 4.800359 3.522370 2.519461 2.665052 15 H 3.987236 4.757877 3.260094 2.789723 2.497430 16 H 4.780770 5.468189 4.393113 3.493472 3.734112 11 12 13 14 15 11 H 0.000000 12 C 2.120297 0.000000 13 H 2.577316 1.076878 0.000000 14 C 3.121533 1.316366 2.067508 0.000000 15 H 3.398735 2.093895 3.038553 1.072752 0.000000 16 H 4.026291 2.087176 2.400338 1.073385 1.825134 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 -1.722257 0.097902 -0.390037 2 1 0 -2.450498 -0.063705 -1.165072 3 6 0 -0.868779 -1.112546 -0.062137 4 1 0 -1.447428 -1.761643 0.590328 5 1 0 -0.699124 -1.674417 -0.975222 6 6 0 -1.692353 1.263759 0.220077 7 1 0 -2.371706 2.048842 -0.051468 8 1 0 -1.007883 1.480777 1.015063 9 6 0 0.501257 -0.834108 0.595822 10 1 0 0.393789 -0.223517 1.482433 11 1 0 0.901706 -1.792192 0.923040 12 6 0 1.493927 -0.209165 -0.357179 13 1 0 1.577731 -0.700632 -1.311697 14 6 0 2.269085 0.822263 -0.096210 15 1 0 2.244443 1.329180 0.848895 16 1 0 2.973681 1.188684 -0.818314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6930914 2.2796764 1.8447481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6649959715 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) = -231.687811491 A.U. after 10 cycles Convg = 0.5789D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000947600 0.000941654 -0.002750912 2 1 0.000076233 -0.000623231 0.000658560 3 6 0.000050369 -0.000513530 0.001538940 4 1 0.000471546 0.000197657 -0.000351442 5 1 0.000470122 -0.000224107 0.000236816 6 6 0.001852738 0.000463733 0.000948573 7 1 -0.000582411 -0.000498721 -0.000190918 8 1 -0.000999824 -0.001369802 -0.000425111 9 6 0.000811942 -0.000867354 -0.001545596 10 1 -0.000933975 0.000939803 0.000147622 11 1 -0.000416640 -0.000125708 0.000369121 12 6 0.000499469 -0.000406185 -0.000046268 13 1 -0.000411781 0.000437935 0.001183376 14 6 0.002329439 0.000594841 0.000396789 15 1 -0.001658005 0.000899174 0.000068549 16 1 -0.000611620 0.000153841 -0.000238100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750912 RMS 0.000910488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004638555 RMS 0.001082762 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.88D+00 RLast= 5.80D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00024 0.00204 0.00808 0.01400 0.01784 Eigenvalues --- 0.02693 0.02716 0.03076 0.03634 0.04797 Eigenvalues --- 0.05184 0.05441 0.06041 0.09316 0.09962 Eigenvalues --- 0.12625 0.14375 0.14965 0.15647 0.15982 Eigenvalues --- 0.16011 0.16066 0.16417 0.20919 0.22102 Eigenvalues --- 0.23351 0.24919 0.28058 0.34600 0.35430 Eigenvalues --- 0.36982 0.37168 0.37204 0.37228 0.37232 Eigenvalues --- 0.37241 0.37336 0.37694 0.38310 0.41521 Eigenvalues --- 0.54232 0.636341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.88078055D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06722452 RMS(Int)= 0.00159922 Iteration 2 RMS(Cart)= 0.00227460 RMS(Int)= 0.00004076 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00004071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00053 0.00028 0.00043 0.00070 2.03348 R2 2.86661 -0.00077 -0.00393 0.00105 -0.00288 2.86373 R3 2.48724 -0.00049 -0.00064 0.00130 0.00066 2.48790 R4 2.05440 0.00047 -0.00010 0.00013 0.00003 2.05443 R5 2.05121 0.00056 0.00095 0.00025 0.00119 2.05240 R6 2.91988 -0.00106 -0.00052 0.00262 0.00210 2.92198 R7 2.02793 0.00017 0.00013 0.00010 0.00023 2.02816 R8 2.02439 0.00089 0.00066 0.00159 0.00225 2.02664 R9 2.04445 0.00099 0.00055 0.00108 0.00163 2.04607 R10 2.05742 -0.00055 -0.00022 -0.00231 -0.00253 2.05489 R11 2.85602 -0.00138 0.00162 -0.00059 0.00103 2.85705 R12 2.03500 0.00029 -0.00016 0.00011 -0.00005 2.03495 R13 2.48757 -0.00096 -0.00036 0.00060 0.00024 2.48781 R14 2.02721 0.00136 0.00034 0.00152 0.00187 2.02907 R15 2.02840 -0.00010 -0.00001 0.00002 0.00001 2.02841 A1 2.00067 -0.00009 -0.00095 0.00305 0.00199 2.00266 A2 2.07423 0.00011 0.00387 -0.00059 0.00317 2.07740 A3 2.20660 0.00004 -0.00198 -0.00198 -0.00407 2.20254 A4 1.88251 0.00224 -0.00098 0.00905 0.00803 1.89054 A5 1.89563 0.00096 0.00226 0.00196 0.00423 1.89986 A6 2.03434 -0.00464 -0.00537 -0.01353 -0.01890 2.01544 A7 1.85354 -0.00063 0.00035 0.00103 0.00135 1.85488 A8 1.90073 0.00044 0.00231 -0.00200 0.00031 1.90104 A9 1.88904 0.00191 0.00188 0.00464 0.00652 1.89556 A10 2.11337 0.00038 0.00096 0.00211 0.00299 2.11636 A11 2.13881 0.00038 -0.00219 0.00100 -0.00127 2.13754 A12 2.03092 -0.00075 0.00128 -0.00289 -0.00168 2.02924 A13 1.94185 -0.00042 -0.00483 -0.00666 -0.01152 1.93033 A14 1.87081 0.00100 0.00132 0.00574 0.00708 1.87789 A15 1.96967 -0.00193 0.00185 -0.00805 -0.00624 1.96343 A16 1.86177 -0.00001 0.00137 0.00312 0.00451 1.86628 A17 1.92690 0.00057 0.00072 0.00098 0.00160 1.92850 A18 1.88790 0.00098 -0.00029 0.00610 0.00581 1.89370 A19 2.00569 0.00101 0.00135 0.00403 0.00530 2.01100 A20 2.19661 -0.00256 -0.00177 -0.00771 -0.00956 2.18705 A21 2.08001 0.00158 0.00037 0.00463 0.00492 2.08493 A22 2.13103 -0.00033 -0.00018 -0.00134 -0.00158 2.12945 A23 2.11841 0.00081 0.00000 0.00320 0.00313 2.12154 A24 2.03360 -0.00046 0.00015 -0.00150 -0.00141 2.03219 D1 -1.40190 -0.00045 0.01806 -0.09303 -0.07498 -1.47688 D2 0.59993 0.00047 0.01913 -0.08614 -0.06699 0.53293 D3 2.73815 0.00045 0.01960 -0.08811 -0.06849 2.66966 D4 1.67629 0.00056 0.03486 -0.08395 -0.04912 1.62717 D5 -2.60507 0.00147 0.03592 -0.07706 -0.04113 -2.64620 D6 -0.46685 0.00146 0.03639 -0.07902 -0.04263 -0.50948 D7 -0.01140 0.00005 0.00216 -0.00155 0.00063 -0.01077 D8 3.11593 0.00172 0.00649 0.01840 0.02491 3.14083 D9 -3.08719 -0.00099 -0.01508 -0.01109 -0.02618 -3.11337 D10 0.04014 0.00068 -0.01075 0.00886 -0.00190 0.03824 D11 0.94064 0.00009 -0.00939 0.01985 0.01051 0.95115 D12 2.96992 0.00043 -0.00956 0.02339 0.01383 2.98375 D13 -1.23659 0.00115 -0.00798 0.02993 0.02194 -1.21465 D14 -1.19302 0.00010 -0.00608 0.01917 0.01312 -1.17990 D15 0.83626 0.00044 -0.00625 0.02271 0.01644 0.85270 D16 2.91294 0.00116 -0.00467 0.02926 0.02454 2.93749 D17 3.08229 -0.00040 -0.00870 0.01654 0.00787 3.09016 D18 -1.17162 -0.00006 -0.00887 0.02008 0.01119 -1.16043 D19 0.90506 0.00066 -0.00729 0.02663 0.01930 0.92436 D20 -0.84561 -0.00060 0.03232 -0.10477 -0.07246 -0.91806 D21 2.34142 -0.00138 0.03353 -0.12966 -0.09614 2.24528 D22 -3.03096 0.00098 0.03675 -0.09067 -0.05391 -3.08487 D23 0.15606 0.00019 0.03796 -0.11556 -0.07759 0.07847 D24 1.22112 0.00012 0.03488 -0.09849 -0.06362 1.15750 D25 -1.87504 -0.00067 0.03608 -0.12338 -0.08730 -1.96234 D26 -0.01652 -0.00072 -0.00012 0.00076 0.00064 -0.01588 D27 3.10615 0.00060 -0.00265 0.02435 0.02170 3.12785 D28 -3.11093 -0.00152 0.00111 -0.02506 -0.02395 -3.13488 D29 0.01175 -0.00020 -0.00142 -0.00147 -0.00289 0.00886 Item Value Threshold Converged? Maximum Force 0.004639 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.242474 0.001800 NO RMS Displacement 0.067565 0.001200 NO Predicted change in Energy=-1.570194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046194 0.261940 0.079514 2 1 0 0.252984 0.393361 1.127320 3 6 0 1.263960 -0.021916 -0.776622 4 1 0 1.723176 0.926844 -1.042866 5 1 0 1.995980 -0.557364 -0.179116 6 6 0 -1.191455 0.395579 -0.349021 7 1 0 -1.993512 0.622279 0.327137 8 1 0 -1.459495 0.277359 -1.380683 9 6 0 0.995650 -0.828969 -2.067959 10 1 0 0.230427 -0.349101 -2.665014 11 1 0 1.909442 -0.819545 -2.657314 12 6 0 0.622249 -2.266378 -1.784708 13 1 0 1.306546 -2.801359 -1.148201 14 6 0 -0.432969 -2.887815 -2.267906 15 1 0 -1.138207 -2.395930 -2.911028 16 1 0 -0.634065 -3.916444 -2.036294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076072 0.000000 3 C 1.515420 2.195341 0.000000 4 H 2.124641 2.675028 1.087157 0.000000 5 H 2.130685 2.376697 1.086081 1.738782 0.000000 6 C 1.316540 2.065428 2.527094 3.042817 3.331173 7 H 2.086039 2.395713 3.499199 3.972837 4.190930 8 H 2.097502 3.039099 2.805648 3.265784 3.752444 9 C 2.589052 3.500779 1.546245 2.159396 2.154566 10 H 2.817756 3.864397 2.177445 2.547097 3.056181 11 H 3.483035 4.305630 2.142396 2.385585 2.493530 12 C 3.193675 3.961121 2.542762 3.458184 2.717681 13 H 3.532645 4.061308 2.804495 3.752889 2.539677 14 C 3.957390 4.771185 3.649229 4.549869 3.961545 15 H 4.172580 5.101354 3.995252 4.766379 4.546075 16 H 4.732684 5.419384 4.511831 5.477310 4.652920 6 7 8 9 10 6 C 0.000000 7 H 1.073256 0.000000 8 H 1.072450 1.822305 0.000000 9 C 3.039358 4.096059 2.779218 0.000000 10 H 2.817822 3.852591 2.213096 1.082736 0.000000 11 H 4.052197 5.120435 3.765996 1.087402 1.743694 12 C 3.526575 4.432430 3.311721 1.511887 2.145790 13 H 4.135107 4.978786 4.145303 2.198393 3.077714 14 C 3.877898 4.635763 3.443725 2.513917 2.653838 15 H 3.789358 4.508530 3.097039 2.778395 2.474508 16 H 4.663809 5.294706 4.324251 3.491343 3.724053 11 12 13 14 15 11 H 0.000000 12 C 2.124060 0.000000 13 H 2.562907 1.076851 0.000000 14 C 3.149011 1.316491 2.070538 0.000000 15 H 3.440571 2.093940 3.041176 1.073740 0.000000 16 H 4.055352 2.089100 2.407924 1.073388 1.825181 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 -1.680305 0.116801 -0.406430 2 1 0 -2.359785 0.002262 -1.232940 3 6 0 -0.873095 -1.121536 -0.072614 4 1 0 -1.471238 -1.754079 0.578558 5 1 0 -0.709965 -1.690227 -0.983412 6 6 0 -1.645493 1.264546 0.237577 7 1 0 -2.272824 2.085451 -0.053024 8 1 0 -0.990646 1.438726 1.068832 9 6 0 0.495349 -0.862390 0.599010 10 1 0 0.375260 -0.252046 1.485225 11 1 0 0.887876 -1.822190 0.926347 12 6 0 1.493592 -0.232890 -0.345999 13 1 0 1.630825 -0.750750 -1.280128 14 6 0 2.195821 0.852790 -0.098364 15 1 0 2.096232 1.397503 0.821574 16 1 0 2.899056 1.241427 -0.810111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327703 2.3754250 1.8940183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4713049883 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) = -231.687968184 A.U. after 11 cycles Convg = 0.4422D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001412716 0.000274252 -0.000652511 2 1 -0.000452007 0.000352767 0.000216456 3 6 0.000488658 -0.000691431 0.000272289 4 1 0.000343651 0.000201284 -0.000162256 5 1 -0.000227003 -0.000168186 -0.000220223 6 6 0.001558518 -0.000842760 0.000943459 7 1 -0.000145385 0.000253767 -0.000229817 8 1 -0.000762328 -0.000234775 0.000366493 9 6 0.001007831 -0.000922471 -0.000518624 10 1 -0.000101822 -0.000238727 -0.000153044 11 1 0.000086502 0.000019345 -0.000032617 12 6 -0.001156992 0.000884400 -0.000936829 13 1 0.000030787 0.000403101 0.000500813 14 6 0.001510836 0.000406702 0.001040589 15 1 -0.000536793 0.000308465 -0.000011608 16 1 -0.000231739 -0.000005733 -0.000422568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558518 RMS 0.000624325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001771824 RMS 0.000544578 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 9.98D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 Eigenvalues --- -0.00212 0.00160 0.00417 0.01322 0.01610 Eigenvalues --- 0.02654 0.02692 0.02970 0.03647 0.04371 Eigenvalues --- 0.04859 0.05207 0.05438 0.09174 0.09726 Eigenvalues --- 0.12640 0.13886 0.14602 0.15493 0.15875 Eigenvalues --- 0.16008 0.16069 0.16116 0.19911 0.21285 Eigenvalues --- 0.22091 0.24395 0.27917 0.29712 0.35182 Eigenvalues --- 0.36937 0.37140 0.37205 0.37226 0.37233 Eigenvalues --- 0.37237 0.37280 0.37344 0.37865 0.39219 Eigenvalues --- 0.54114 0.616781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81320697D-03. Quartic linear search produced a step of -0.14490. Maximum step size ( 0.744) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.13167363 RMS(Int)= 0.03302498 Iteration 2 RMS(Cart)= 0.06016883 RMS(Int)= 0.00223280 Iteration 3 RMS(Cart)= 0.00339598 RMS(Int)= 0.00005258 Iteration 4 RMS(Cart)= 0.00000677 RMS(Int)= 0.00005245 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 0.00017 -0.00010 0.00268 0.00258 2.03606 R2 2.86373 0.00130 0.00042 -0.00601 -0.00559 2.85814 R3 2.48790 -0.00105 -0.00010 -0.00200 -0.00209 2.48581 R4 2.05443 0.00036 0.00000 0.00272 0.00271 2.05714 R5 2.05240 -0.00019 -0.00017 0.00405 0.00388 2.05628 R6 2.92198 -0.00011 -0.00030 -0.00463 -0.00493 2.91705 R7 2.02816 0.00002 -0.00003 0.00015 0.00012 2.02828 R8 2.02664 -0.00014 -0.00033 -0.00151 -0.00183 2.02480 R9 2.04607 0.00005 -0.00024 0.00299 0.00275 2.04883 R10 2.05489 0.00009 0.00037 -0.00163 -0.00126 2.05363 R11 2.85705 -0.00177 -0.00015 -0.00153 -0.00168 2.85537 R12 2.03495 0.00012 0.00001 -0.00020 -0.00020 2.03476 R13 2.48781 -0.00115 -0.00003 -0.00120 -0.00123 2.48657 R14 2.02907 0.00050 -0.00027 0.00221 0.00194 2.03102 R15 2.02841 -0.00004 0.00000 -0.00010 -0.00011 2.02830 A1 2.00266 -0.00020 -0.00029 -0.01814 -0.01858 1.98408 A2 2.07740 -0.00125 -0.00046 -0.00269 -0.00330 2.07410 A3 2.20254 0.00146 0.00059 0.02203 0.02247 2.22501 A4 1.89054 0.00041 -0.00116 -0.00678 -0.00789 1.88265 A5 1.89986 -0.00040 -0.00061 -0.00338 -0.00417 1.89569 A6 2.01544 0.00034 0.00274 0.01580 0.01849 2.03394 A7 1.85488 0.00009 -0.00019 -0.00493 -0.00513 1.84976 A8 1.90104 -0.00057 -0.00004 -0.01037 -0.01034 1.89069 A9 1.89556 0.00011 -0.00094 0.00800 0.00698 1.90254 A10 2.11636 -0.00016 -0.00043 -0.00179 -0.00231 2.11406 A11 2.13754 0.00085 0.00018 0.00425 0.00435 2.14190 A12 2.02924 -0.00070 0.00024 -0.00270 -0.00253 2.02671 A13 1.93033 0.00048 0.00167 -0.00166 0.00000 1.93033 A14 1.87789 0.00029 -0.00103 -0.00263 -0.00366 1.87423 A15 1.96343 -0.00102 0.00090 0.00416 0.00507 1.96850 A16 1.86628 -0.00015 -0.00065 0.00003 -0.00063 1.86566 A17 1.92850 -0.00019 -0.00023 0.00075 0.00053 1.92903 A18 1.89370 0.00066 -0.00084 -0.00094 -0.00178 1.89193 A19 2.01100 -0.00018 -0.00077 -0.00045 -0.00121 2.00979 A20 2.18705 -0.00044 0.00139 -0.00377 -0.00238 2.18467 A21 2.08493 0.00062 -0.00071 0.00416 0.00346 2.08839 A22 2.12945 -0.00025 0.00023 0.00043 0.00066 2.13011 A23 2.12154 0.00056 -0.00045 0.00313 0.00267 2.12422 A24 2.03219 -0.00031 0.00020 -0.00355 -0.00335 2.02884 D1 -1.47688 0.00031 0.01086 0.27569 0.28658 -1.19030 D2 0.53293 0.00042 0.00971 0.26448 0.27425 0.80719 D3 2.66966 0.00050 0.00992 0.28352 0.29349 2.96314 D4 1.62717 0.00047 0.00712 0.31352 0.32057 1.94774 D5 -2.64620 0.00058 0.00596 0.30231 0.30825 -2.33796 D6 -0.50948 0.00066 0.00618 0.32135 0.32748 -0.18200 D7 -0.01077 0.00032 -0.00009 0.02092 0.02090 0.01012 D8 3.14083 0.00044 -0.00361 0.05055 0.04701 -3.09534 D9 -3.11337 0.00013 0.00379 -0.01811 -0.01438 -3.12776 D10 0.03824 0.00025 0.00028 0.01152 0.01173 0.04996 D11 0.95115 0.00013 -0.00152 0.03535 0.03376 0.98491 D12 2.98375 0.00038 -0.00200 0.03297 0.03091 3.01465 D13 -1.21465 0.00077 -0.00318 0.03257 0.02933 -1.18532 D14 -1.17990 -0.00021 -0.00190 0.04119 0.03929 -1.14061 D15 0.85270 0.00005 -0.00238 0.03881 0.03644 0.88914 D16 2.93749 0.00043 -0.00356 0.03841 0.03486 2.97235 D17 3.09016 -0.00007 -0.00114 0.04826 0.04717 3.13733 D18 -1.16043 0.00018 -0.00162 0.04588 0.04432 -1.11611 D19 0.92436 0.00057 -0.00280 0.04548 0.04274 0.96710 D20 -0.91806 -0.00009 0.01050 0.04897 0.05947 -0.85859 D21 2.24528 -0.00033 0.01393 0.05190 0.06583 2.31111 D22 -3.08487 0.00018 0.00781 0.04753 0.05534 -3.02953 D23 0.07847 -0.00006 0.01124 0.05046 0.06170 0.14017 D24 1.15750 0.00008 0.00922 0.04762 0.05684 1.21434 D25 -1.96234 -0.00016 0.01265 0.05056 0.06320 -1.89914 D26 -0.01588 -0.00020 -0.00009 -0.00785 -0.00794 -0.02383 D27 3.12785 -0.00007 -0.00314 -0.01491 -0.01806 3.10979 D28 -3.13488 -0.00043 0.00347 -0.00474 -0.00126 -3.13614 D29 0.00886 -0.00030 0.00042 -0.01181 -0.01138 -0.00252 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.949277 0.001800 NO RMS Displacement 0.186300 0.001200 NO Predicted change in Energy=-1.654390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075155 0.356246 0.050304 2 1 0 0.317485 0.772837 1.013944 3 6 0 1.288172 -0.004899 -0.777771 4 1 0 1.787840 0.920334 -1.059394 5 1 0 1.991166 -0.545028 -0.146821 6 6 0 -1.190315 0.219392 -0.281685 7 1 0 -1.974782 0.523091 0.384944 8 1 0 -1.501958 -0.224977 -1.205528 9 6 0 1.028980 -0.826017 -2.058940 10 1 0 0.326867 -0.312170 -2.705834 11 1 0 1.969277 -0.888872 -2.600128 12 6 0 0.551510 -2.229717 -1.767798 13 1 0 1.137331 -2.771693 -1.044983 14 6 0 -0.476185 -2.815577 -2.344029 15 1 0 -1.083849 -2.312528 -3.073970 16 1 0 -0.749790 -3.827882 -2.115072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077439 0.000000 3 C 1.512463 2.181136 0.000000 4 H 2.117289 2.546062 1.088593 0.000000 5 H 2.126558 2.425975 1.088135 1.738221 0.000000 6 C 1.315432 2.063594 2.537579 3.156828 3.274805 7 H 2.083762 2.390084 3.503934 4.049845 4.141545 8 H 2.098146 3.038431 2.831295 3.486526 3.664042 9 C 2.599315 3.536266 1.543635 2.150512 2.158924 10 H 2.847180 3.874801 2.176223 2.522751 3.061480 11 H 3.487522 4.307112 2.136889 2.383277 2.477382 12 C 3.196813 4.099780 2.544138 3.457336 2.745606 13 H 3.480211 4.180314 2.783757 3.748924 2.548287 14 C 4.012140 4.978214 3.669609 4.553365 4.008857 15 H 4.269277 5.309826 4.027923 4.770379 4.598693 16 H 4.782919 5.665372 4.533968 5.486309 4.707864 6 7 8 9 10 6 C 0.000000 7 H 1.073320 0.000000 8 H 1.071480 1.820101 0.000000 9 C 3.029321 4.100640 2.737738 0.000000 10 H 2.908762 3.943115 2.367091 1.084192 0.000000 11 H 4.072647 5.143919 3.799360 1.086735 1.743924 12 C 3.352704 4.312123 2.924357 1.510998 2.146476 13 H 3.866154 4.752424 3.671155 2.196702 3.076447 14 C 3.738219 4.565062 3.009918 2.511005 2.653835 15 H 3.770783 4.560546 2.832624 2.775617 2.475293 16 H 4.464952 5.165429 3.791300 3.489752 3.724033 11 12 13 14 15 11 H 0.000000 12 C 2.121486 0.000000 13 H 2.579850 1.076748 0.000000 14 C 3.123790 1.315838 2.071926 0.000000 15 H 3.401897 2.094598 3.043232 1.074769 0.000000 16 H 4.033161 2.090003 2.412852 1.073332 1.824110 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 -1.742277 0.163521 -0.268113 2 1 0 -2.638767 0.024178 -0.849288 3 6 0 -0.938145 -1.103374 -0.078662 4 1 0 -1.512068 -1.770597 0.562011 5 1 0 -0.854431 -1.608482 -1.038816 6 6 0 -1.464773 1.364137 0.192186 7 1 0 -2.118418 2.194722 0.005392 8 1 0 -0.570597 1.581634 0.741016 9 6 0 0.471706 -0.941001 0.528597 10 1 0 0.418645 -0.435561 1.486297 11 1 0 0.860151 -1.937968 0.718759 12 6 0 1.428279 -0.224805 -0.396144 13 1 0 1.457130 -0.600293 -1.404886 14 6 0 2.217869 0.768709 -0.048424 15 1 0 2.224255 1.169973 0.948609 16 1 0 2.898151 1.219277 -0.745738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5268151 2.4546976 1.8978218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1290791735 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) = -231.688861603 A.U. after 13 cycles Convg = 0.3860D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458108 -0.001073964 0.001970200 2 1 -0.000562812 0.001481263 -0.000670829 3 6 0.000992849 0.001260221 -0.000911745 4 1 0.000081168 -0.000189251 0.000497900 5 1 -0.000725267 -0.000371369 -0.000587025 6 6 0.000118383 -0.001652294 -0.000383249 7 1 -0.000031344 0.000362198 0.000070245 8 1 0.000196086 0.000927637 -0.000180972 9 6 -0.000875362 -0.000447409 0.000544193 10 1 -0.000354416 0.000025878 0.000693398 11 1 0.000541007 -0.000158898 -0.000264135 12 6 0.000068245 0.000478184 -0.000870137 13 1 -0.000150970 0.000012214 0.000244310 14 6 0.000547959 -0.001014803 -0.000381709 15 1 0.000033578 0.000212222 0.000027194 16 1 -0.000337212 0.000148171 0.000202362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970200 RMS 0.000675454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001445375 RMS 0.000427458 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 5.40D-01 RLast= 7.67D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00048 0.00174 0.00582 0.01362 0.01695 Eigenvalues --- 0.02657 0.02848 0.03041 0.03552 0.04729 Eigenvalues --- 0.04979 0.05203 0.05443 0.09218 0.09897 Eigenvalues --- 0.12683 0.14014 0.14843 0.15562 0.15908 Eigenvalues --- 0.16013 0.16073 0.16167 0.20875 0.22055 Eigenvalues --- 0.23103 0.24398 0.27997 0.30985 0.35277 Eigenvalues --- 0.36956 0.37160 0.37211 0.37233 0.37236 Eigenvalues --- 0.37244 0.37292 0.37371 0.37896 0.39321 Eigenvalues --- 0.54116 0.622311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.84568960D-04. Quartic linear search produced a step of 0.16660. Iteration 1 RMS(Cart)= 0.11825842 RMS(Int)= 0.00785884 Iteration 2 RMS(Cart)= 0.01071857 RMS(Int)= 0.00004880 Iteration 3 RMS(Cart)= 0.00006204 RMS(Int)= 0.00002100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03606 -0.00015 0.00043 0.00039 0.00082 2.03689 R2 2.85814 0.00031 -0.00093 -0.00069 -0.00163 2.85652 R3 2.48581 -0.00011 -0.00035 -0.00149 -0.00184 2.48397 R4 2.05714 -0.00025 0.00045 0.00009 0.00054 2.05768 R5 2.05628 -0.00062 0.00065 -0.00019 0.00046 2.05674 R6 2.91705 0.00032 -0.00082 -0.00141 -0.00223 2.91482 R7 2.02828 0.00017 0.00002 0.00051 0.00053 2.02881 R8 2.02480 -0.00029 -0.00031 -0.00160 -0.00191 2.02290 R9 2.04883 -0.00017 0.00046 0.00049 0.00095 2.04978 R10 2.05363 0.00061 -0.00021 0.00167 0.00146 2.05509 R11 2.85537 -0.00005 -0.00028 -0.00074 -0.00102 2.85435 R12 2.03476 0.00008 -0.00003 0.00016 0.00012 2.03488 R13 2.48657 0.00017 -0.00021 -0.00065 -0.00085 2.48572 R14 2.03102 0.00006 0.00032 0.00097 0.00129 2.03231 R15 2.02830 -0.00001 -0.00002 -0.00018 -0.00020 2.02811 A1 1.98408 0.00128 -0.00310 0.00038 -0.00278 1.98129 A2 2.07410 0.00016 -0.00055 -0.00136 -0.00197 2.07213 A3 2.22501 -0.00145 0.00374 0.00092 0.00459 2.22960 A4 1.88265 -0.00007 -0.00131 -0.00273 -0.00404 1.87861 A5 1.89569 0.00033 -0.00070 -0.00167 -0.00241 1.89328 A6 2.03394 -0.00036 0.00308 0.00371 0.00678 2.04072 A7 1.84976 0.00005 -0.00085 0.00077 -0.00009 1.84967 A8 1.89069 0.00039 -0.00172 0.00138 -0.00032 1.89037 A9 1.90254 -0.00030 0.00116 -0.00166 -0.00051 1.90202 A10 2.11406 -0.00010 -0.00038 -0.00144 -0.00186 2.11220 A11 2.14190 -0.00004 0.00073 0.00118 0.00187 2.14377 A12 2.02671 0.00017 -0.00042 0.00074 0.00029 2.02699 A13 1.93033 -0.00058 0.00000 -0.00392 -0.00392 1.92641 A14 1.87423 -0.00038 -0.00061 -0.00165 -0.00225 1.87198 A15 1.96850 0.00132 0.00084 0.00926 0.01011 1.97861 A16 1.86566 0.00042 -0.00010 0.00280 0.00268 1.86834 A17 1.92903 -0.00033 0.00009 -0.00331 -0.00322 1.92581 A18 1.89193 -0.00049 -0.00030 -0.00343 -0.00373 1.88820 A19 2.00979 -0.00011 -0.00020 -0.00051 -0.00072 2.00907 A20 2.18467 0.00035 -0.00040 0.00081 0.00040 2.18508 A21 2.08839 -0.00023 0.00058 -0.00011 0.00046 2.08885 A22 2.13011 -0.00035 0.00011 -0.00215 -0.00210 2.12801 A23 2.12422 0.00031 0.00044 0.00283 0.00322 2.12744 A24 2.02884 0.00004 -0.00056 -0.00054 -0.00116 2.02768 D1 -1.19030 0.00060 0.04774 0.16170 0.20944 -0.98086 D2 0.80719 0.00079 0.04569 0.16035 0.20605 1.01324 D3 2.96314 0.00039 0.04889 0.15947 0.20838 -3.11167 D4 1.94774 -0.00004 0.05341 0.13958 0.19296 2.14070 D5 -2.33796 0.00015 0.05135 0.13822 0.18958 -2.14838 D6 -0.18200 -0.00026 0.05456 0.13735 0.19190 0.00990 D7 0.01012 -0.00008 0.00348 -0.00767 -0.00418 0.00594 D8 -3.09534 -0.00112 0.00783 -0.02440 -0.01656 -3.11190 D9 -3.12776 0.00060 -0.00240 0.01546 0.01305 -3.11471 D10 0.04996 -0.00044 0.00195 -0.00128 0.00067 0.05063 D11 0.98491 -0.00005 0.00562 -0.00859 -0.00298 0.98193 D12 3.01465 -0.00007 0.00515 -0.00830 -0.00316 3.01150 D13 -1.18532 -0.00015 0.00489 -0.00811 -0.00324 -1.18856 D14 -1.14061 -0.00002 0.00655 -0.00869 -0.00214 -1.14275 D15 0.88914 -0.00004 0.00607 -0.00839 -0.00232 0.88682 D16 2.97235 -0.00012 0.00581 -0.00821 -0.00240 2.96995 D17 3.13733 -0.00013 0.00786 -0.00946 -0.00160 3.13573 D18 -1.11611 -0.00015 0.00738 -0.00917 -0.00177 -1.11788 D19 0.96710 -0.00023 0.00712 -0.00898 -0.00185 0.96525 D20 -0.85859 0.00024 0.00991 0.10715 0.11706 -0.74153 D21 2.31111 0.00020 0.01097 0.09930 0.11027 2.42138 D22 -3.02953 0.00028 0.00922 0.10797 0.11719 -2.91234 D23 0.14017 0.00024 0.01028 0.10012 0.11040 0.25057 D24 1.21434 0.00024 0.00947 0.10847 0.11794 1.33228 D25 -1.89914 0.00020 0.01053 0.10062 0.11115 -1.78799 D26 -0.02383 -0.00004 -0.00132 -0.00860 -0.00992 -0.03375 D27 3.10979 0.00036 -0.00301 0.01328 0.01027 3.12006 D28 -3.13614 -0.00008 -0.00021 -0.01677 -0.01698 3.13006 D29 -0.00252 0.00032 -0.00190 0.00511 0.00321 0.00069 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.452720 0.001800 NO RMS Displacement 0.120536 0.001200 NO Predicted change in Energy=-3.994057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090928 0.414075 0.039516 2 1 0 0.340941 1.012407 0.900506 3 6 0 1.293805 -0.001455 -0.776183 4 1 0 1.827090 0.903765 -1.062264 5 1 0 1.972010 -0.557762 -0.131879 6 6 0 -1.173986 0.147763 -0.198962 7 1 0 -1.948639 0.520432 0.444189 8 1 0 -1.494228 -0.461244 -1.019002 9 6 0 1.022194 -0.827054 -2.050460 10 1 0 0.342579 -0.295010 -2.707438 11 1 0 1.967232 -0.923597 -2.579848 12 6 0 0.497932 -2.214532 -1.764904 13 1 0 0.986432 -2.729996 -0.955466 14 6 0 -0.463260 -2.814248 -2.433255 15 1 0 -0.982387 -2.329603 -3.240858 16 1 0 -0.781738 -3.811400 -2.196452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077873 0.000000 3 C 1.511603 2.178797 0.000000 4 H 2.113757 2.464327 1.088879 0.000000 5 H 2.124220 2.488300 1.088378 1.738585 0.000000 6 C 1.314459 2.061902 2.538788 3.212987 3.224834 7 H 2.082045 2.385884 3.503587 4.083194 4.106805 8 H 2.097467 3.037104 2.836106 3.591138 3.579261 9 C 2.603009 3.543434 1.542456 2.149447 2.157689 10 H 2.848137 3.837526 2.172729 2.519411 3.059018 11 H 3.488689 4.301837 2.134726 2.379486 2.475159 12 C 3.214212 4.188340 2.551213 3.461811 2.754008 13 H 3.417177 4.226922 2.751646 3.731263 2.523541 14 C 4.104119 5.138481 3.707420 4.577000 4.039628 15 H 4.409153 5.483714 4.083620 4.805632 4.640435 16 H 4.859603 5.841290 4.565164 5.506827 4.736216 6 7 8 9 10 6 C 0.000000 7 H 1.073598 0.000000 8 H 1.070472 1.819644 0.000000 9 C 3.033401 4.106683 2.744103 0.000000 10 H 2.964536 3.980877 2.500462 1.084696 0.000000 11 H 4.084566 5.154034 3.825143 1.087506 1.746682 12 C 3.290581 4.283203 2.756645 1.510459 2.144077 13 H 3.677118 4.597712 3.362283 2.195787 3.068079 14 C 3.777659 4.648239 2.932513 2.510387 2.659156 15 H 3.927745 4.757721 2.947777 2.773634 2.485888 16 H 4.451831 5.205710 3.621820 3.490244 3.726955 11 12 13 14 15 11 H 0.000000 12 C 2.118841 0.000000 13 H 2.619860 1.076813 0.000000 14 C 3.082749 1.315387 2.071850 0.000000 15 H 3.333773 2.093568 3.042956 1.075452 0.000000 16 H 4.005401 2.091358 2.415762 1.073228 1.823943 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 -1.784290 0.172652 -0.187637 2 1 0 -2.779007 0.011443 -0.570209 3 6 0 -0.961142 -1.091817 -0.095514 4 1 0 -1.513477 -1.800988 0.519027 5 1 0 -0.901240 -1.537383 -1.086699 6 6 0 -1.429824 1.390485 0.157383 7 1 0 -2.114670 2.212403 0.067657 8 1 0 -0.451203 1.629442 0.519475 9 6 0 0.463206 -0.957541 0.481004 10 1 0 0.430320 -0.509480 1.468287 11 1 0 0.859066 -1.963380 0.600387 12 6 0 1.401862 -0.184809 -0.415264 13 1 0 1.329832 -0.420012 -1.463604 14 6 0 2.281277 0.703641 -0.005961 15 1 0 2.376834 0.973500 1.030689 16 1 0 2.937015 1.208787 -0.689081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6674520 2.4161727 1.8690522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9964310313 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) = -231.689039412 A.U. after 13 cycles Convg = 0.2666D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345600 0.001759043 0.001058271 2 1 -0.000311629 -0.000033369 -0.000255964 3 6 0.001289267 0.000708176 -0.000199783 4 1 -0.000256158 -0.000773469 0.000276252 5 1 -0.000004056 -0.000256700 -0.000370420 6 6 -0.001869274 -0.001024913 -0.000638158 7 1 0.000113317 -0.000107109 0.000421667 8 1 0.000385385 0.000381649 -0.000747848 9 6 -0.000946173 0.000285158 -0.000631313 10 1 -0.000113772 0.000136209 0.000707903 11 1 0.000197362 0.000011200 -0.000130795 12 6 0.000825436 -0.000083202 0.001594113 13 1 0.000169033 -0.000525860 -0.000296343 14 6 -0.001754694 -0.000148830 -0.000598791 15 1 0.000536066 -0.000169703 -0.000124119 16 1 0.000394289 -0.000158283 -0.000064671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869274 RMS 0.000720318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001871969 RMS 0.000564528 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 4.45D-01 RLast= 5.65D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00173 0.00180 0.00544 0.01379 0.01657 Eigenvalues --- 0.02596 0.02768 0.03047 0.03519 0.04522 Eigenvalues --- 0.04713 0.05181 0.05428 0.09287 0.09915 Eigenvalues --- 0.12733 0.13988 0.14960 0.15058 0.15916 Eigenvalues --- 0.16001 0.16067 0.16202 0.20666 0.21545 Eigenvalues --- 0.22098 0.24675 0.28093 0.30930 0.35301 Eigenvalues --- 0.36934 0.37142 0.37180 0.37219 0.37236 Eigenvalues --- 0.37244 0.37314 0.37421 0.37760 0.39381 Eigenvalues --- 0.54176 0.627631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76041139D-04. Quartic linear search produced a step of -0.26733. Iteration 1 RMS(Cart)= 0.04574076 RMS(Int)= 0.00103170 Iteration 2 RMS(Cart)= 0.00140804 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03689 -0.00030 -0.00022 -0.00097 -0.00119 2.03570 R2 2.85652 0.00045 0.00043 0.00536 0.00579 2.86231 R3 2.48397 0.00165 0.00049 0.00067 0.00116 2.48513 R4 2.05768 -0.00084 -0.00014 -0.00189 -0.00203 2.05565 R5 2.05674 -0.00009 -0.00012 -0.00149 -0.00161 2.05513 R6 2.91482 0.00009 0.00060 0.00173 0.00233 2.91715 R7 2.02881 0.00013 -0.00014 0.00044 0.00030 2.02911 R8 2.02290 0.00024 0.00051 -0.00008 0.00043 2.02333 R9 2.04978 -0.00029 -0.00025 -0.00115 -0.00140 2.04838 R10 2.05509 0.00023 -0.00039 0.00152 0.00113 2.05622 R11 2.85435 0.00103 0.00027 0.00030 0.00057 2.85492 R12 2.03488 0.00011 -0.00003 0.00032 0.00029 2.03517 R13 2.48572 0.00122 0.00023 0.00016 0.00039 2.48611 R14 2.03231 -0.00024 -0.00035 -0.00002 -0.00036 2.03195 R15 2.02811 0.00002 0.00005 -0.00008 -0.00003 2.02808 A1 1.98129 0.00119 0.00074 0.00946 0.01021 1.99151 A2 2.07213 0.00068 0.00053 -0.00163 -0.00110 2.07103 A3 2.22960 -0.00187 -0.00123 -0.00798 -0.00920 2.22040 A4 1.87861 0.00027 0.00108 0.00345 0.00454 1.88315 A5 1.89328 0.00107 0.00064 0.00298 0.00357 1.89685 A6 2.04072 -0.00165 -0.00181 -0.00749 -0.00931 2.03140 A7 1.84967 -0.00018 0.00002 0.00267 0.00269 1.85236 A8 1.89037 0.00072 0.00009 0.00470 0.00480 1.89517 A9 1.90202 -0.00011 0.00014 -0.00525 -0.00513 1.89690 A10 2.11220 -0.00001 0.00050 -0.00069 -0.00022 2.11198 A11 2.14377 -0.00053 -0.00050 -0.00049 -0.00101 2.14275 A12 2.02699 0.00054 -0.00008 0.00154 0.00143 2.02843 A13 1.92641 -0.00062 0.00105 -0.00506 -0.00401 1.92239 A14 1.87198 -0.00005 0.00060 0.00245 0.00305 1.87503 A15 1.97861 0.00056 -0.00270 0.00249 -0.00022 1.97839 A16 1.86834 0.00025 -0.00072 0.00358 0.00287 1.87121 A17 1.92581 0.00023 0.00086 -0.00307 -0.00222 1.92359 A18 1.88820 -0.00038 0.00100 0.00002 0.00101 1.88921 A19 2.00907 0.00057 0.00019 0.00189 0.00208 2.01114 A20 2.18508 -0.00041 -0.00011 -0.00147 -0.00159 2.18349 A21 2.08885 -0.00017 -0.00012 -0.00049 -0.00062 2.08823 A22 2.12801 -0.00004 0.00056 -0.00235 -0.00179 2.12623 A23 2.12744 -0.00020 -0.00086 0.00125 0.00040 2.12784 A24 2.02768 0.00025 0.00031 0.00113 0.00144 2.02912 D1 -0.98086 -0.00035 -0.05599 0.00702 -0.04897 -1.02983 D2 1.01324 0.00011 -0.05508 0.01339 -0.04168 0.97156 D3 -3.11167 -0.00038 -0.05570 0.00327 -0.05243 3.11909 D4 2.14070 -0.00032 -0.05158 -0.00197 -0.05357 2.08714 D5 -2.14838 0.00014 -0.05068 0.00440 -0.04628 -2.19465 D6 0.00990 -0.00034 -0.05130 -0.00572 -0.05703 -0.04713 D7 0.00594 -0.00027 0.00112 -0.00907 -0.00795 -0.00200 D8 -3.11190 -0.00059 0.00443 -0.02816 -0.02373 -3.13563 D9 -3.11471 -0.00031 -0.00349 0.00022 -0.00327 -3.11798 D10 0.05063 -0.00063 -0.00018 -0.01887 -0.01905 0.03158 D11 0.98193 -0.00025 0.00080 -0.03437 -0.03358 0.94834 D12 3.01150 -0.00032 0.00084 -0.03139 -0.03057 2.98093 D13 -1.18856 -0.00049 0.00087 -0.02824 -0.02739 -1.21595 D14 -1.14275 -0.00003 0.00057 -0.03743 -0.03686 -1.17961 D15 0.88682 -0.00009 0.00062 -0.03446 -0.03384 0.85298 D16 2.96995 -0.00026 0.00064 -0.03130 -0.03066 2.93929 D17 3.13573 -0.00014 0.00043 -0.04034 -0.03989 3.09584 D18 -1.11788 -0.00020 0.00047 -0.03736 -0.03687 -1.15476 D19 0.96525 -0.00037 0.00050 -0.03421 -0.03370 0.93155 D20 -0.74153 -0.00023 -0.03129 0.02047 -0.01082 -0.75235 D21 2.42138 0.00013 -0.02948 0.02471 -0.00476 2.41662 D22 -2.91234 0.00000 -0.03133 0.02768 -0.00365 -2.91600 D23 0.25057 0.00036 -0.02951 0.03192 0.00240 0.25298 D24 1.33228 -0.00020 -0.03153 0.02507 -0.00646 1.32582 D25 -1.78799 0.00015 -0.02971 0.02931 -0.00040 -1.78839 D26 -0.03375 0.00025 0.00265 -0.00199 0.00067 -0.03308 D27 3.12006 -0.00049 -0.00274 -0.00500 -0.00774 3.11232 D28 3.13006 0.00061 0.00454 0.00241 0.00695 3.13701 D29 0.00069 -0.00013 -0.00086 -0.00060 -0.00146 -0.00078 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.193093 0.001800 NO RMS Displacement 0.045770 0.001200 NO Predicted change in Energy=-1.244158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091451 0.403785 0.051954 2 1 0 0.335934 0.953290 0.945669 3 6 0 1.295260 -0.006907 -0.770476 4 1 0 1.832460 0.896466 -1.050918 5 1 0 1.971691 -0.576514 -0.137464 6 6 0 -1.174788 0.183533 -0.226510 7 1 0 -1.953667 0.540070 0.420935 8 1 0 -1.491653 -0.359064 -1.093450 9 6 0 1.007040 -0.824480 -2.047770 10 1 0 0.297612 -0.297996 -2.675848 11 1 0 1.938604 -0.897274 -2.605317 12 6 0 0.514808 -2.224409 -1.764399 13 1 0 1.037860 -2.744943 -0.979981 14 6 0 -0.455471 -2.831087 -2.413461 15 1 0 -1.003456 -2.343234 -3.199524 16 1 0 -0.746782 -3.838696 -2.186202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077244 0.000000 3 C 1.514667 2.188022 0.000000 4 H 2.119003 2.495832 1.087803 0.000000 5 H 2.128889 2.487806 1.087527 1.738808 0.000000 6 C 1.315072 2.061264 2.536396 3.198666 3.238199 7 H 2.082602 2.385030 3.503452 4.077761 4.119103 8 H 2.097643 3.036503 2.827580 3.553574 3.599437 9 C 2.599188 3.545634 1.543689 2.153296 2.154369 10 H 2.824164 3.831784 2.170363 2.534343 3.053441 11 H 3.487953 4.313078 2.138524 2.375905 2.488831 12 C 3.222697 4.180220 2.552313 3.461954 2.735870 13 H 3.446022 4.228209 2.758077 3.727771 2.506783 14 C 4.103875 5.121678 3.706812 4.581027 4.019251 15 H 4.395116 5.462935 4.079558 4.811921 4.620499 16 H 4.869355 5.826149 4.566927 5.510274 4.714791 6 7 8 9 10 6 C 0.000000 7 H 1.073758 0.000000 8 H 1.070701 1.820786 0.000000 9 C 3.015535 4.089289 2.714922 0.000000 10 H 2.898119 3.919270 2.389389 1.083954 0.000000 11 H 4.064490 5.135556 3.787093 1.088104 1.748418 12 C 3.319341 4.302488 2.820562 1.510759 2.142190 13 H 3.746933 4.658660 3.479041 2.197567 3.067813 14 C 3.793166 4.652214 2.987809 2.509810 2.655660 15 H 3.905473 4.724835 2.934419 2.770424 2.479922 16 H 4.494653 5.237110 3.722469 3.490065 3.723851 11 12 13 14 15 11 H 0.000000 12 C 2.120289 0.000000 13 H 2.620484 1.076964 0.000000 14 C 3.083511 1.315592 2.071793 0.000000 15 H 3.331607 2.092565 3.042156 1.075260 0.000000 16 H 4.004862 2.091757 2.415825 1.073212 1.824585 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 -1.782040 0.164829 -0.219491 2 1 0 -2.753013 0.010299 -0.659703 3 6 0 -0.953825 -1.096686 -0.089663 4 1 0 -1.509827 -1.799631 0.526814 5 1 0 -0.866303 -1.558401 -1.070415 6 6 0 -1.449302 1.377848 0.164285 7 1 0 -2.126719 2.201965 0.042243 8 1 0 -0.500351 1.606666 0.604212 9 6 0 0.460283 -0.930753 0.506776 10 1 0 0.404267 -0.429860 1.466424 11 1 0 0.857230 -1.927772 0.686650 12 6 0 1.414363 -0.199881 -0.408621 13 1 0 1.371289 -0.491946 -1.444330 14 6 0 2.280382 0.713353 -0.025483 15 1 0 2.350530 1.034059 0.998437 16 1 0 2.953737 1.182356 -0.717157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6818113 2.4012270 1.8701015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9091054759 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) = -231.689136710 A.U. after 11 cycles Convg = 0.4133D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001203923 0.000551913 -0.000347912 2 1 0.000491147 -0.000442728 0.000074420 3 6 -0.000383737 -0.000257325 0.000222543 4 1 -0.000112010 -0.000189910 0.000060267 5 1 0.000138961 0.000088340 0.000412946 6 6 -0.001070306 0.000353412 -0.000695863 7 1 0.000048519 -0.000154117 0.000049942 8 1 0.000122242 -0.000563932 0.000165216 9 6 -0.000521967 0.000909476 -0.000290791 10 1 0.000268398 0.000233377 -0.000340157 11 1 -0.000283009 0.000125505 0.000168212 12 6 0.000687811 -0.000224778 0.001317734 13 1 0.000059053 -0.000210174 -0.000227758 14 6 -0.000956113 -0.000009223 -0.000539966 15 1 0.000153740 -0.000214645 -0.000102821 16 1 0.000153346 0.000004810 0.000073986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317734 RMS 0.000460965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001111034 RMS 0.000319188 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Trust test= 7.82D-01 RLast= 1.65D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00152 0.00174 0.00592 0.01399 0.01664 Eigenvalues --- 0.02761 0.02954 0.03088 0.03577 0.04523 Eigenvalues --- 0.05023 0.05353 0.05440 0.09272 0.10042 Eigenvalues --- 0.12719 0.14128 0.14787 0.15724 0.15907 Eigenvalues --- 0.16013 0.16070 0.16216 0.20617 0.21136 Eigenvalues --- 0.22351 0.24377 0.27911 0.30770 0.35326 Eigenvalues --- 0.36911 0.37150 0.37179 0.37223 0.37239 Eigenvalues --- 0.37241 0.37299 0.37365 0.38017 0.39228 Eigenvalues --- 0.54130 0.615621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16629894D-05. Quartic linear search produced a step of -0.16006. Iteration 1 RMS(Cart)= 0.01677416 RMS(Int)= 0.00017914 Iteration 2 RMS(Cart)= 0.00028005 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03570 -0.00005 0.00019 -0.00038 -0.00019 2.03551 R2 2.86231 -0.00111 -0.00093 -0.00117 -0.00210 2.86021 R3 2.48513 0.00103 -0.00019 0.00178 0.00160 2.48672 R4 2.05565 -0.00023 0.00033 -0.00097 -0.00065 2.05500 R5 2.05513 0.00028 0.00026 0.00041 0.00067 2.05579 R6 2.91715 -0.00029 -0.00037 -0.00071 -0.00109 2.91606 R7 2.02911 -0.00006 -0.00005 -0.00002 -0.00007 2.02904 R8 2.02333 0.00012 -0.00007 -0.00004 -0.00011 2.02322 R9 2.04838 0.00013 0.00022 -0.00031 -0.00009 2.04829 R10 2.05622 -0.00034 -0.00018 -0.00019 -0.00037 2.05585 R11 2.85492 0.00067 -0.00009 0.00264 0.00255 2.85747 R12 2.03517 -0.00004 -0.00005 -0.00013 -0.00017 2.03499 R13 2.48611 0.00086 -0.00006 0.00138 0.00132 2.48743 R14 2.03195 -0.00010 0.00006 -0.00034 -0.00029 2.03166 R15 2.02808 -0.00003 0.00000 -0.00006 -0.00006 2.02802 A1 1.99151 -0.00031 -0.00163 -0.00023 -0.00187 1.98963 A2 2.07103 0.00071 0.00018 0.00248 0.00264 2.07367 A3 2.22040 -0.00040 0.00147 -0.00207 -0.00061 2.21979 A4 1.88315 0.00017 -0.00073 0.00060 -0.00013 1.88302 A5 1.89685 -0.00008 -0.00057 -0.00035 -0.00091 1.89593 A6 2.03140 -0.00048 0.00149 -0.00199 -0.00049 2.03091 A7 1.85236 -0.00011 -0.00043 -0.00031 -0.00074 1.85162 A8 1.89517 0.00002 -0.00077 0.00094 0.00016 1.89534 A9 1.89690 0.00050 0.00082 0.00123 0.00205 1.89895 A10 2.11198 0.00009 0.00003 -0.00020 -0.00018 2.11180 A11 2.14275 -0.00019 0.00016 -0.00124 -0.00109 2.14166 A12 2.02843 0.00010 -0.00023 0.00138 0.00114 2.02957 A13 1.92239 0.00018 0.00064 0.00042 0.00106 1.92345 A14 1.87503 0.00000 -0.00049 -0.00073 -0.00122 1.87381 A15 1.97839 -0.00047 0.00004 -0.00021 -0.00017 1.97822 A16 1.87121 -0.00020 -0.00046 -0.00127 -0.00173 1.86948 A17 1.92359 0.00036 0.00036 0.00252 0.00288 1.92646 A18 1.88921 0.00012 -0.00016 -0.00093 -0.00109 1.88812 A19 2.01114 0.00024 -0.00033 0.00186 0.00151 2.01265 A20 2.18349 -0.00014 0.00025 -0.00124 -0.00100 2.18249 A21 2.08823 -0.00010 0.00010 -0.00090 -0.00082 2.08741 A22 2.12623 0.00025 0.00029 0.00064 0.00091 2.12713 A23 2.12784 -0.00029 -0.00006 -0.00140 -0.00148 2.12635 A24 2.02912 0.00004 -0.00023 0.00080 0.00056 2.02967 D1 -1.02983 -0.00010 0.00784 0.01700 0.02484 -1.00499 D2 0.97156 -0.00018 0.00667 0.01677 0.02344 0.99500 D3 3.11909 0.00007 0.00839 0.01668 0.02507 -3.13902 D4 2.08714 0.00014 0.00857 0.02580 0.03437 2.12151 D5 -2.19465 0.00006 0.00741 0.02557 0.03297 -2.16169 D6 -0.04713 0.00031 0.00913 0.02548 0.03460 -0.01253 D7 -0.00200 -0.00002 0.00127 0.00098 0.00225 0.00025 D8 -3.13563 0.00060 0.00380 0.01027 0.01407 -3.12156 D9 -3.11798 -0.00026 0.00052 -0.00814 -0.00762 -3.12560 D10 0.03158 0.00037 0.00305 0.00115 0.00419 0.03577 D11 0.94834 0.00012 0.00538 -0.00995 -0.00457 0.94377 D12 2.98093 -0.00001 0.00489 -0.01165 -0.00675 2.97417 D13 -1.21595 -0.00014 0.00438 -0.01343 -0.00904 -1.22499 D14 -1.17961 0.00022 0.00590 -0.01008 -0.00418 -1.18379 D15 0.85298 0.00008 0.00542 -0.01178 -0.00636 0.84661 D16 2.93929 -0.00005 0.00491 -0.01356 -0.00865 2.93064 D17 3.09584 0.00007 0.00638 -0.01086 -0.00448 3.09137 D18 -1.15476 -0.00006 0.00590 -0.01256 -0.00666 -1.16142 D19 0.93155 -0.00019 0.00539 -0.01434 -0.00895 0.92260 D20 -0.75235 0.00006 0.00173 0.00391 0.00564 -0.74671 D21 2.41662 0.00019 0.00076 0.01606 0.01683 2.43345 D22 -2.91600 -0.00011 0.00059 0.00158 0.00216 -2.91383 D23 0.25298 0.00002 -0.00038 0.01373 0.01335 0.26632 D24 1.32582 -0.00014 0.00103 0.00224 0.00328 1.32910 D25 -1.78839 -0.00002 0.00006 0.01439 0.01446 -1.77393 D26 -0.03308 0.00015 -0.00011 0.00148 0.00138 -0.03170 D27 3.11232 -0.00011 0.00124 -0.01172 -0.01048 3.10184 D28 3.13701 0.00027 -0.00111 0.01409 0.01297 -3.13320 D29 -0.00078 0.00002 0.00023 0.00089 0.00112 0.00034 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.066606 0.001800 NO RMS Displacement 0.016810 0.001200 NO Predicted change in Energy=-2.464596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093722 0.417524 0.047582 2 1 0 0.341177 0.986302 0.928207 3 6 0 1.295416 -0.006811 -0.768953 4 1 0 1.843009 0.890195 -1.048402 5 1 0 1.963556 -0.581510 -0.131150 6 6 0 -1.172801 0.178818 -0.218083 7 1 0 -1.950950 0.541544 0.426737 8 1 0 -1.488091 -0.394310 -1.065662 9 6 0 1.002848 -0.822510 -2.045761 10 1 0 0.298030 -0.292049 -2.675601 11 1 0 1.934443 -0.899639 -2.602292 12 6 0 0.505596 -2.222016 -1.761866 13 1 0 1.023261 -2.743840 -0.974861 14 6 0 -0.456212 -2.831027 -2.422659 15 1 0 -0.991715 -2.347544 -3.219740 16 1 0 -0.744385 -3.840587 -2.200256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077146 0.000000 3 C 1.513558 2.185680 0.000000 4 H 2.117688 2.484295 1.087461 0.000000 5 H 2.127508 2.492466 1.087880 1.738332 0.000000 6 C 1.315917 2.063526 2.535746 3.207896 3.228373 7 H 2.083224 2.388122 3.502750 4.085550 4.110455 8 H 2.097741 3.037734 2.825969 3.570221 3.580813 9 C 2.597360 3.543176 1.543113 2.152662 2.155638 10 H 2.821517 3.824065 2.170586 2.536225 3.054831 11 H 3.484968 4.308096 2.136967 2.372012 2.491705 12 C 3.226595 4.190087 2.552807 3.461728 2.734253 13 H 3.450167 4.242743 2.758223 3.726071 2.504331 14 C 4.117961 5.141608 3.712026 4.585029 4.020773 15 H 4.415787 5.486037 4.088564 4.820096 4.625137 16 H 4.887403 5.853596 4.572445 5.513772 4.715478 6 7 8 9 10 6 C 0.000000 7 H 1.073722 0.000000 8 H 1.070642 1.821351 0.000000 9 C 3.012725 4.086418 2.710853 0.000000 10 H 2.902491 3.921388 2.406779 1.083908 0.000000 11 H 4.062325 5.133060 3.785541 1.087908 1.747109 12 C 3.311237 4.296727 2.792847 1.512109 2.145407 13 H 3.733274 4.648027 3.440265 2.199717 3.070791 14 C 3.799056 4.661280 2.973853 2.510986 2.660690 15 H 3.927499 4.750133 2.949842 2.771685 2.486884 16 H 4.502019 5.249759 3.703677 3.490772 3.728902 11 12 13 14 15 11 H 0.000000 12 C 2.120519 0.000000 13 H 2.622949 1.076872 0.000000 14 C 3.078597 1.316289 2.071849 0.000000 15 H 3.322660 2.093585 3.042476 1.075108 0.000000 16 H 3.998366 2.091510 2.414336 1.073182 1.824746 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 -1.789011 0.165124 -0.206789 2 1 0 -2.768753 0.006785 -0.625450 3 6 0 -0.957050 -1.094205 -0.093705 4 1 0 -1.509804 -1.806223 0.514625 5 1 0 -0.871068 -1.543690 -1.080646 6 6 0 -1.444791 1.381284 0.159418 7 1 0 -2.123246 2.205748 0.046121 8 1 0 -0.481497 1.612325 0.565569 9 6 0 0.456552 -0.930287 0.503000 10 1 0 0.401245 -0.437362 1.466755 11 1 0 0.853552 -1.928259 0.676166 12 6 0 1.410963 -0.194804 -0.410585 13 1 0 1.365065 -0.477852 -1.448578 14 6 0 2.289194 0.704578 -0.020152 15 1 0 2.371834 1.008564 1.007769 16 1 0 2.967524 1.169825 -0.709452 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7065971 2.3945581 1.8662788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8788397497 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) = -231.689155857 A.U. after 10 cycles Convg = 0.6581D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025240 -0.000024007 -0.000161297 2 1 0.000099189 -0.000025631 0.000007314 3 6 -0.000220985 -0.000059149 0.000168301 4 1 -0.000029196 -0.000012494 -0.000068499 5 1 0.000102201 0.000037002 0.000138037 6 6 0.000039287 0.000013790 0.000111395 7 1 0.000015077 0.000010511 -0.000042660 8 1 0.000062102 -0.000049546 -0.000116385 9 6 -0.000149457 0.000170104 0.000138039 10 1 -0.000066301 0.000076036 -0.000064426 11 1 -0.000117903 -0.000115932 0.000073178 12 6 0.000470890 -0.000193861 -0.000248457 13 1 -0.000134946 0.000120985 0.000129734 14 6 0.000214394 -0.000045796 -0.000436325 15 1 -0.000157474 0.000029804 0.000160619 16 1 -0.000152119 0.000068184 0.000211430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470890 RMS 0.000147314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322451 RMS 0.000103469 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 Trust test= 7.77D-01 RLast= 8.38D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00169 0.00182 0.00576 0.01536 0.01675 Eigenvalues --- 0.02761 0.03044 0.03531 0.03804 0.04673 Eigenvalues --- 0.04953 0.05227 0.05482 0.09302 0.10021 Eigenvalues --- 0.12731 0.14050 0.14655 0.15671 0.15850 Eigenvalues --- 0.16020 0.16109 0.16122 0.19971 0.20984 Eigenvalues --- 0.22345 0.24099 0.28032 0.29689 0.34451 Eigenvalues --- 0.36944 0.37142 0.37183 0.37200 0.37224 Eigenvalues --- 0.37244 0.37256 0.37331 0.37871 0.38497 Eigenvalues --- 0.54228 0.606801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.19784571D-06. Quartic linear search produced a step of -0.18092. Iteration 1 RMS(Cart)= 0.00654211 RMS(Int)= 0.00002081 Iteration 2 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03551 0.00002 0.00003 -0.00010 -0.00006 2.03545 R2 2.86021 -0.00032 0.00038 -0.00141 -0.00103 2.85918 R3 2.48672 -0.00010 -0.00029 0.00055 0.00026 2.48699 R4 2.05500 -0.00001 0.00012 -0.00026 -0.00014 2.05486 R5 2.05579 0.00012 -0.00012 0.00035 0.00023 2.05603 R6 2.91606 -0.00001 0.00020 -0.00029 -0.00009 2.91597 R7 2.02904 -0.00003 0.00001 -0.00012 -0.00011 2.02893 R8 2.02322 0.00010 0.00002 0.00016 0.00018 2.02340 R9 2.04829 0.00012 0.00002 0.00008 0.00009 2.04838 R10 2.05585 -0.00013 0.00007 -0.00039 -0.00032 2.05553 R11 2.85747 -0.00009 -0.00046 0.00054 0.00008 2.85755 R12 2.03499 -0.00003 0.00003 -0.00015 -0.00012 2.03488 R13 2.48743 0.00008 -0.00024 0.00070 0.00046 2.48789 R14 2.03166 -0.00003 0.00005 -0.00022 -0.00017 2.03149 R15 2.02802 0.00002 0.00001 0.00004 0.00005 2.02807 A1 1.98963 0.00001 0.00034 -0.00046 -0.00012 1.98951 A2 2.07367 0.00021 -0.00048 0.00168 0.00120 2.07488 A3 2.21979 -0.00022 0.00011 -0.00122 -0.00110 2.21868 A4 1.88302 0.00009 0.00002 0.00004 0.00006 1.88308 A5 1.89593 0.00002 0.00017 -0.00020 -0.00003 1.89590 A6 2.03091 -0.00022 0.00009 -0.00100 -0.00091 2.03000 A7 1.85162 -0.00004 0.00013 -0.00030 -0.00017 1.85145 A8 1.89534 -0.00002 -0.00003 -0.00041 -0.00044 1.89489 A9 1.89895 0.00018 -0.00037 0.00190 0.00153 1.90048 A10 2.11180 0.00008 0.00003 0.00032 0.00035 2.11215 A11 2.14166 -0.00014 0.00020 -0.00101 -0.00081 2.14086 A12 2.02957 0.00006 -0.00021 0.00069 0.00049 2.03005 A13 1.92345 -0.00003 -0.00019 0.00088 0.00069 1.92414 A14 1.87381 0.00007 0.00022 0.00000 0.00022 1.87403 A15 1.97822 0.00001 0.00003 -0.00062 -0.00059 1.97762 A16 1.86948 0.00002 0.00031 -0.00065 -0.00034 1.86914 A17 1.92646 0.00004 -0.00052 0.00136 0.00084 1.92731 A18 1.88812 -0.00011 0.00020 -0.00107 -0.00087 1.88725 A19 2.01265 -0.00004 -0.00027 0.00046 0.00018 2.01284 A20 2.18249 0.00000 0.00018 -0.00032 -0.00014 2.18235 A21 2.08741 0.00004 0.00015 0.00004 0.00018 2.08759 A22 2.12713 0.00009 -0.00016 0.00066 0.00049 2.12763 A23 2.12635 -0.00009 0.00027 -0.00094 -0.00067 2.12568 A24 2.02967 0.00000 -0.00010 0.00031 0.00020 2.02988 D1 -1.00499 -0.00005 -0.00449 -0.00067 -0.00517 -1.01015 D2 0.99500 -0.00004 -0.00424 -0.00111 -0.00535 0.98965 D3 -3.13902 0.00005 -0.00454 0.00054 -0.00400 3.14016 D4 2.12151 -0.00005 -0.00622 -0.00061 -0.00683 2.11468 D5 -2.16169 -0.00004 -0.00596 -0.00105 -0.00701 -2.16870 D6 -0.01253 0.00005 -0.00626 0.00059 -0.00567 -0.01819 D7 0.00025 0.00003 -0.00041 0.00115 0.00074 0.00099 D8 -3.12156 -0.00002 -0.00255 0.00109 -0.00145 -3.12302 D9 -3.12560 0.00003 0.00138 0.00111 0.00249 -3.12311 D10 0.03577 -0.00002 -0.00076 0.00105 0.00030 0.03607 D11 0.94377 -0.00002 0.00083 -0.00196 -0.00113 0.94264 D12 2.97417 0.00002 0.00122 -0.00227 -0.00104 2.97313 D13 -1.22499 -0.00006 0.00164 -0.00397 -0.00234 -1.22733 D14 -1.18379 0.00003 0.00076 -0.00098 -0.00022 -1.18401 D15 0.84661 0.00007 0.00115 -0.00129 -0.00013 0.84648 D16 2.93064 -0.00001 0.00156 -0.00299 -0.00143 2.92921 D17 3.09137 -0.00001 0.00081 -0.00141 -0.00060 3.09077 D18 -1.16142 0.00003 0.00121 -0.00172 -0.00051 -1.16193 D19 0.92260 -0.00005 0.00162 -0.00342 -0.00180 0.92080 D20 -0.74671 0.00007 -0.00102 -0.00057 -0.00159 -0.74830 D21 2.43345 -0.00011 -0.00304 -0.00615 -0.00920 2.42425 D22 -2.91383 0.00007 -0.00039 -0.00232 -0.00271 -2.91655 D23 0.26632 -0.00011 -0.00241 -0.00791 -0.01032 0.25600 D24 1.32910 0.00010 -0.00059 -0.00167 -0.00226 1.32683 D25 -1.77393 -0.00009 -0.00262 -0.00726 -0.00988 -1.78381 D26 -0.03170 -0.00010 -0.00025 0.00185 0.00160 -0.03010 D27 3.10184 0.00032 0.00190 0.00778 0.00967 3.11151 D28 -3.13320 -0.00029 -0.00235 -0.00396 -0.00631 -3.13951 D29 0.00034 0.00013 -0.00020 0.00196 0.00176 0.00210 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.020739 0.001800 NO RMS Displacement 0.006545 0.001200 NO Predicted change in Energy=-5.105312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093180 0.413468 0.047937 2 1 0 0.339580 0.977578 0.931812 3 6 0 1.295617 -0.007703 -0.768131 4 1 0 1.841647 0.890492 -1.046527 5 1 0 1.964689 -0.581616 -0.130390 6 6 0 -1.172877 0.178002 -0.223468 7 1 0 -1.953041 0.539329 0.419603 8 1 0 -1.485238 -0.389696 -1.075890 9 6 0 1.003722 -0.821337 -2.046352 10 1 0 0.297623 -0.291370 -2.675258 11 1 0 1.934888 -0.895945 -2.603611 12 6 0 0.510668 -2.222699 -1.764074 13 1 0 1.031718 -2.745103 -0.979778 14 6 0 -0.457265 -2.829566 -2.418353 15 1 0 -1.000323 -2.343771 -3.208766 16 1 0 -0.747684 -3.837522 -2.191515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077112 0.000000 3 C 1.513013 2.185085 0.000000 4 H 2.117201 2.485481 1.087385 0.000000 5 H 2.127096 2.490048 1.088002 1.738260 0.000000 6 C 1.316056 2.064345 2.534681 3.205062 3.229551 7 H 2.083505 2.389672 3.501962 4.083199 4.111887 8 H 2.097490 3.038136 2.823790 3.564816 3.582290 9 C 2.596128 3.542125 1.543066 2.152238 2.156811 10 H 2.820351 3.823996 2.171080 2.536449 3.056093 11 H 3.483843 4.307472 2.136967 2.371616 2.493294 12 C 3.225996 4.187941 2.552303 3.460973 2.734273 13 H 3.451611 4.241649 2.758223 3.725317 2.504510 14 C 4.111307 5.133509 3.709277 4.583201 4.019193 15 H 4.405023 5.474586 4.084759 4.817938 4.623082 16 H 4.877819 5.841448 4.568219 5.510876 4.712338 6 7 8 9 10 6 C 0.000000 7 H 1.073664 0.000000 8 H 1.070735 1.821655 0.000000 9 C 3.009845 4.083479 2.706111 0.000000 10 H 2.897232 3.915829 2.397132 1.083957 0.000000 11 H 4.059144 5.129896 3.779879 1.087738 1.746792 12 C 3.312273 4.297337 2.795915 1.512150 2.146084 13 H 3.738553 4.653444 3.448514 2.199827 3.071539 14 C 3.791449 4.651967 2.968485 2.511145 2.660507 15 H 3.911664 4.731278 2.933038 2.772221 2.486292 16 H 4.492041 5.237141 3.698123 3.490827 3.728522 11 12 13 14 15 11 H 0.000000 12 C 2.119788 0.000000 13 H 2.621438 1.076810 0.000000 14 C 3.081494 1.316535 2.072125 0.000000 15 H 3.328345 2.094013 3.042803 1.075017 0.000000 16 H 4.002362 2.091366 2.414117 1.073208 1.824807 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 -1.786346 0.166517 -0.210435 2 1 0 -2.764042 0.009826 -0.634377 3 6 0 -0.957339 -1.093755 -0.093521 4 1 0 -1.512062 -1.803192 0.515895 5 1 0 -0.871419 -1.545900 -1.079387 6 6 0 -1.441458 1.381290 0.160216 7 1 0 -2.117648 2.207440 0.046210 8 1 0 -0.479858 1.608439 0.572771 9 6 0 0.455120 -0.930138 0.505848 10 1 0 0.399136 -0.434135 1.468038 11 1 0 0.850369 -1.927919 0.683004 12 6 0 1.412556 -0.200333 -0.409192 13 1 0 1.369316 -0.488799 -1.445742 14 6 0 2.284997 0.706497 -0.022191 15 1 0 2.361221 1.020423 1.003139 16 1 0 2.959804 1.173344 -0.713902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6974968 2.4001135 1.8695393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9347517343 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) = -231.689159328 A.U. after 9 cycles Convg = 0.8508D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319654 0.000057803 -0.000169096 2 1 -0.000029082 -0.000035467 0.000061669 3 6 -0.000084405 -0.000093014 0.000090046 4 1 0.000018664 0.000067721 -0.000047223 5 1 0.000047281 -0.000029782 -0.000055073 6 6 0.000253303 0.000195200 0.000102285 7 1 -0.000009460 -0.000057172 0.000010477 8 1 0.000000945 -0.000033343 0.000040432 9 6 0.000283791 -0.000238520 -0.000013145 10 1 -0.000072318 0.000019374 0.000040255 11 1 0.000032062 0.000007820 -0.000000913 12 6 -0.000380414 0.000044280 -0.000196616 13 1 0.000026436 0.000038300 -0.000003368 14 6 0.000222315 0.000089608 0.000197768 15 1 -0.000022873 0.000004127 -0.000000816 16 1 0.000033408 -0.000036933 -0.000056684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380414 RMS 0.000123524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285813 RMS 0.000073591 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 Trust test= 6.80D-01 RLast= 2.60D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00178 0.00186 0.00579 0.01597 0.01686 Eigenvalues --- 0.02855 0.03042 0.03571 0.04317 0.04602 Eigenvalues --- 0.04755 0.05165 0.05433 0.09381 0.10120 Eigenvalues --- 0.12726 0.14153 0.14729 0.15427 0.15788 Eigenvalues --- 0.16016 0.16066 0.16170 0.19938 0.21335 Eigenvalues --- 0.22343 0.24835 0.28074 0.30529 0.35634 Eigenvalues --- 0.36926 0.37132 0.37153 0.37196 0.37224 Eigenvalues --- 0.37242 0.37287 0.37325 0.37737 0.39301 Eigenvalues --- 0.54253 0.641821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10185388D-06. Quartic linear search produced a step of -0.24129. Iteration 1 RMS(Cart)= 0.00239342 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03545 0.00003 0.00002 0.00006 0.00008 2.03553 R2 2.85918 0.00014 0.00025 -0.00007 0.00018 2.85936 R3 2.48699 -0.00029 -0.00006 -0.00038 -0.00045 2.48654 R4 2.05486 0.00008 0.00003 0.00012 0.00015 2.05501 R5 2.05603 0.00001 -0.00006 0.00011 0.00005 2.05608 R6 2.91597 0.00004 0.00002 0.00016 0.00018 2.91616 R7 2.02893 -0.00001 0.00003 -0.00003 -0.00001 2.02892 R8 2.02340 -0.00001 -0.00004 0.00009 0.00005 2.02344 R9 2.04838 0.00003 -0.00002 0.00018 0.00016 2.04854 R10 2.05553 0.00003 0.00008 -0.00005 0.00002 2.05555 R11 2.85755 -0.00010 -0.00002 -0.00043 -0.00045 2.85710 R12 2.03488 -0.00001 0.00003 -0.00001 0.00002 2.03489 R13 2.48789 -0.00027 -0.00011 -0.00027 -0.00038 2.48751 R14 2.03149 0.00001 0.00004 0.00002 0.00006 2.03155 R15 2.02807 0.00001 -0.00001 0.00004 0.00003 2.02810 A1 1.98951 -0.00003 0.00003 -0.00002 0.00001 1.98952 A2 2.07488 -0.00011 -0.00029 0.00002 -0.00027 2.07460 A3 2.21868 0.00014 0.00027 0.00002 0.00029 2.21897 A4 1.88308 -0.00007 -0.00001 -0.00017 -0.00019 1.88289 A5 1.89590 0.00000 0.00001 0.00052 0.00053 1.89643 A6 2.03000 0.00020 0.00022 0.00021 0.00043 2.03043 A7 1.85145 0.00003 0.00004 0.00005 0.00009 1.85154 A8 1.89489 -0.00007 0.00011 -0.00082 -0.00071 1.89418 A9 1.90048 -0.00011 -0.00037 0.00019 -0.00018 1.90030 A10 2.11215 0.00003 -0.00009 0.00036 0.00027 2.11242 A11 2.14086 -0.00001 0.00019 -0.00025 -0.00005 2.14080 A12 2.03005 -0.00002 -0.00012 -0.00012 -0.00024 2.02981 A13 1.92414 -0.00005 -0.00017 -0.00045 -0.00062 1.92352 A14 1.87403 -0.00003 -0.00005 0.00009 0.00004 1.87407 A15 1.97762 0.00009 0.00014 0.00018 0.00032 1.97795 A16 1.86914 0.00004 0.00008 0.00036 0.00044 1.86959 A17 1.92731 -0.00004 -0.00020 -0.00014 -0.00035 1.92696 A18 1.88725 0.00000 0.00021 -0.00001 0.00020 1.88745 A19 2.01284 -0.00011 -0.00004 -0.00054 -0.00058 2.01225 A20 2.18235 0.00012 0.00003 0.00047 0.00050 2.18285 A21 2.08759 -0.00002 -0.00004 0.00008 0.00003 2.08762 A22 2.12763 0.00000 -0.00012 0.00023 0.00011 2.12774 A23 2.12568 0.00002 0.00016 -0.00004 0.00013 2.12581 A24 2.02988 -0.00002 -0.00005 -0.00019 -0.00024 2.02964 D1 -1.01015 -0.00003 0.00125 -0.00442 -0.00317 -1.01333 D2 0.98965 -0.00002 0.00129 -0.00419 -0.00290 0.98675 D3 3.14016 -0.00002 0.00097 -0.00336 -0.00239 3.13777 D4 2.11468 0.00001 0.00165 -0.00290 -0.00125 2.11342 D5 -2.16870 0.00002 0.00169 -0.00267 -0.00098 -2.16968 D6 -0.01819 0.00002 0.00137 -0.00184 -0.00047 -0.01867 D7 0.00099 -0.00002 -0.00018 0.00041 0.00024 0.00123 D8 -3.12302 0.00006 0.00035 0.00133 0.00168 -3.12133 D9 -3.12311 -0.00007 -0.00060 -0.00117 -0.00177 -3.12489 D10 0.03607 0.00002 -0.00007 -0.00025 -0.00032 0.03574 D11 0.94264 -0.00003 0.00027 0.00115 0.00142 0.94407 D12 2.97313 -0.00003 0.00025 0.00139 0.00165 2.97477 D13 -1.22733 0.00000 0.00056 0.00156 0.00212 -1.22521 D14 -1.18401 -0.00003 0.00005 0.00188 0.00193 -1.18208 D15 0.84648 -0.00003 0.00003 0.00212 0.00215 0.84863 D16 2.92921 0.00001 0.00034 0.00228 0.00262 2.93183 D17 3.09077 0.00003 0.00014 0.00216 0.00230 3.09307 D18 -1.16193 0.00003 0.00012 0.00240 0.00252 -1.15941 D19 0.92080 0.00006 0.00044 0.00256 0.00300 0.92380 D20 -0.74830 -0.00003 0.00038 0.00171 0.00210 -0.74620 D21 2.42425 0.00001 0.00222 0.00160 0.00382 2.42807 D22 -2.91655 0.00001 0.00065 0.00229 0.00294 -2.91361 D23 0.25600 0.00005 0.00249 0.00217 0.00466 0.26066 D24 1.32683 -0.00002 0.00055 0.00193 0.00248 1.32931 D25 -1.78381 0.00003 0.00238 0.00182 0.00420 -1.77960 D26 -0.03010 -0.00004 -0.00039 -0.00137 -0.00176 -0.03186 D27 3.11151 -0.00008 -0.00233 0.00008 -0.00225 3.10926 D28 -3.13951 0.00001 0.00152 -0.00148 0.00004 -3.13947 D29 0.00210 -0.00004 -0.00042 -0.00003 -0.00045 0.00165 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.008189 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-9.410876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093462 0.414241 0.048126 2 1 0 0.340479 0.977085 0.932688 3 6 0 1.295505 -0.007191 -0.768566 4 1 0 1.840533 0.891200 -1.048605 5 1 0 1.965838 -0.580090 -0.131190 6 6 0 -1.172620 0.178857 -0.222079 7 1 0 -1.952325 0.538999 0.422206 8 1 0 -1.485728 -0.388889 -1.074226 9 6 0 1.003554 -0.821916 -2.046197 10 1 0 0.297968 -0.291552 -2.675489 11 1 0 1.934929 -0.897891 -2.602944 12 6 0 0.508604 -2.222222 -1.763280 13 1 0 1.027385 -2.743409 -0.976660 14 6 0 -0.456534 -2.830365 -2.420090 15 1 0 -0.997306 -2.345880 -3.212912 16 1 0 -0.746840 -3.838436 -2.193542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077154 0.000000 3 C 1.513108 2.185209 0.000000 4 H 2.117206 2.486576 1.087466 0.000000 5 H 2.127590 2.489663 1.088029 1.738403 0.000000 6 C 1.315820 2.064006 2.534740 3.204633 3.230199 7 H 2.083446 2.389448 3.502094 4.083271 4.112251 8 H 2.097267 3.037864 2.823894 3.564168 3.583180 9 C 2.596639 3.542573 1.543163 2.151857 2.156785 10 H 2.821000 3.824942 2.170782 2.534789 3.055896 11 H 3.484374 4.307958 2.137090 2.371861 2.492292 12 C 3.225596 4.187132 2.552456 3.460952 2.735662 13 H 3.448645 4.237868 2.757187 3.725153 2.505088 14 C 4.113642 5.135467 3.710456 4.583397 4.021280 15 H 4.409355 5.478847 4.086720 4.818324 4.625501 16 H 4.880210 5.843357 4.569483 5.511337 4.714737 6 7 8 9 10 6 C 0.000000 7 H 1.073659 0.000000 8 H 1.070760 1.821537 0.000000 9 C 3.010762 4.084400 2.707169 0.000000 10 H 2.898816 3.917824 2.398977 1.084041 0.000000 11 H 4.060144 5.130978 3.781132 1.087750 1.747155 12 C 3.311646 4.296145 2.795221 1.511911 2.145689 13 H 3.734843 4.648623 3.445144 2.199230 3.070777 14 C 3.794661 4.654960 2.971766 2.511080 2.660841 15 H 3.917923 4.738003 2.939788 2.772568 2.487333 16 H 4.495175 5.239968 3.701108 3.490700 3.728845 11 12 13 14 15 11 H 0.000000 12 C 2.119739 0.000000 13 H 2.621903 1.076819 0.000000 14 C 3.080095 1.316331 2.071971 0.000000 15 H 3.326671 2.093918 3.042733 1.075047 0.000000 16 H 4.000788 2.091271 2.414075 1.073224 1.824711 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 -1.786999 0.166254 -0.209677 2 1 0 -2.764206 0.009562 -0.634855 3 6 0 -0.957424 -1.093812 -0.093335 4 1 0 -1.511186 -1.802958 0.517436 5 1 0 -0.872387 -1.546795 -1.078922 6 6 0 -1.442747 1.381025 0.160732 7 1 0 -2.118707 2.207212 0.045679 8 1 0 -0.481152 1.608673 0.573089 9 6 0 0.455733 -0.930289 0.504662 10 1 0 0.399947 -0.435498 1.467582 11 1 0 0.851796 -1.928106 0.679861 12 6 0 1.411703 -0.198145 -0.409648 13 1 0 1.365794 -0.483514 -1.446951 14 6 0 2.286824 0.705414 -0.021743 15 1 0 2.365841 1.016229 1.004356 16 1 0 2.961720 1.172513 -0.713222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7011883 2.3981354 1.8685774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9237419416 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) = -231.689160146 A.U. after 9 cycles Convg = 0.4549D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022840 -0.000053182 0.000042482 2 1 0.000001218 0.000018866 -0.000010096 3 6 -0.000012348 0.000005557 -0.000048969 4 1 0.000032311 0.000029079 0.000010981 5 1 -0.000019019 0.000003804 -0.000012884 6 6 -0.000044292 0.000009644 -0.000007202 7 1 0.000004619 0.000004154 -0.000003299 8 1 0.000001825 0.000001346 0.000005372 9 6 0.000014481 0.000006102 0.000021990 10 1 0.000007409 0.000003541 -0.000002247 11 1 -0.000001630 0.000012756 0.000003282 12 6 -0.000000500 -0.000039460 -0.000026720 13 1 -0.000006177 -0.000008422 0.000005390 14 6 -0.000014635 0.000005944 0.000025380 15 1 0.000006279 0.000004519 -0.000003264 16 1 0.000007620 -0.000004247 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053182 RMS 0.000019021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041127 RMS 0.000012494 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 Trust test= 8.68D-01 RLast= 1.28D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00182 0.00209 0.00582 0.01685 0.01732 Eigenvalues --- 0.02845 0.03034 0.03738 0.04369 0.04560 Eigenvalues --- 0.04798 0.05210 0.05472 0.09319 0.10178 Eigenvalues --- 0.12760 0.14149 0.14772 0.15353 0.15821 Eigenvalues --- 0.15999 0.16067 0.16229 0.20085 0.21175 Eigenvalues --- 0.22342 0.24355 0.28318 0.30644 0.35243 Eigenvalues --- 0.36795 0.37136 0.37150 0.37222 0.37236 Eigenvalues --- 0.37244 0.37288 0.37358 0.37749 0.38990 Eigenvalues --- 0.54466 0.635841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04788946D-07. Quartic linear search produced a step of -0.11635. Iteration 1 RMS(Cart)= 0.00088851 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03553 0.00000 -0.00001 0.00002 0.00001 2.03554 R2 2.85936 0.00002 -0.00002 0.00006 0.00003 2.85939 R3 2.48654 0.00003 0.00005 -0.00001 0.00004 2.48658 R4 2.05501 0.00004 -0.00002 0.00013 0.00011 2.05512 R5 2.05608 -0.00002 -0.00001 -0.00003 -0.00004 2.05604 R6 2.91616 -0.00001 -0.00002 -0.00007 -0.00009 2.91607 R7 2.02892 0.00000 0.00000 -0.00001 -0.00001 2.02891 R8 2.02344 -0.00001 -0.00001 -0.00001 -0.00002 2.02343 R9 2.04854 0.00000 -0.00002 0.00002 0.00000 2.04855 R10 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R11 2.85710 0.00004 0.00005 0.00006 0.00011 2.85721 R12 2.03489 0.00001 0.00000 0.00001 0.00001 2.03490 R13 2.48751 -0.00001 0.00004 -0.00008 -0.00003 2.48747 R14 2.03155 0.00000 -0.00001 0.00001 0.00000 2.03155 R15 2.02810 0.00000 0.00000 0.00001 0.00001 2.02811 A1 1.98952 -0.00002 0.00000 -0.00013 -0.00013 1.98939 A2 2.07460 -0.00001 0.00003 -0.00007 -0.00004 2.07456 A3 2.21897 0.00003 -0.00003 0.00020 0.00016 2.21913 A4 1.88289 -0.00001 0.00002 -0.00004 -0.00002 1.88287 A5 1.89643 -0.00001 -0.00006 -0.00006 -0.00012 1.89631 A6 2.03043 0.00003 -0.00005 0.00024 0.00019 2.03062 A7 1.85154 0.00000 -0.00001 -0.00010 -0.00011 1.85143 A8 1.89418 0.00001 0.00008 0.00011 0.00019 1.89437 A9 1.90030 -0.00002 0.00002 -0.00017 -0.00015 1.90015 A10 2.11242 0.00000 -0.00003 0.00001 -0.00003 2.11240 A11 2.14080 0.00000 0.00001 -0.00002 -0.00001 2.14079 A12 2.02981 0.00000 0.00003 0.00001 0.00003 2.02985 A13 1.92352 -0.00001 0.00007 -0.00008 -0.00001 1.92351 A14 1.87407 -0.00001 0.00000 -0.00006 -0.00006 1.87401 A15 1.97795 0.00001 -0.00004 0.00006 0.00003 1.97797 A16 1.86959 0.00000 -0.00005 -0.00002 -0.00007 1.86951 A17 1.92696 0.00000 0.00004 -0.00002 0.00002 1.92698 A18 1.88745 0.00000 -0.00002 0.00012 0.00010 1.88755 A19 2.01225 0.00001 0.00007 -0.00003 0.00003 2.01229 A20 2.18285 0.00000 -0.00006 0.00008 0.00003 2.18288 A21 2.08762 -0.00001 0.00000 -0.00005 -0.00005 2.08757 A22 2.12774 -0.00001 -0.00001 -0.00002 -0.00003 2.12771 A23 2.12581 0.00000 -0.00002 -0.00002 -0.00003 2.12578 A24 2.02964 0.00001 0.00003 0.00003 0.00006 2.02970 D1 -1.01333 0.00002 0.00037 0.00080 0.00117 -1.01216 D2 0.98675 0.00001 0.00034 0.00062 0.00096 0.98772 D3 3.13777 0.00000 0.00028 0.00052 0.00080 3.13857 D4 2.11342 0.00001 0.00015 0.00021 0.00036 2.11378 D5 -2.16968 -0.00001 0.00011 0.00004 0.00015 -2.16953 D6 -0.01867 -0.00002 0.00005 -0.00007 -0.00001 -0.01868 D7 0.00123 0.00000 -0.00003 -0.00041 -0.00043 0.00079 D8 -3.12133 -0.00001 -0.00020 -0.00003 -0.00022 -3.12156 D9 -3.12489 0.00001 0.00021 0.00021 0.00041 -3.12447 D10 0.03574 0.00001 0.00004 0.00058 0.00062 0.03636 D11 0.94407 0.00001 -0.00017 -0.00024 -0.00041 0.94366 D12 2.97477 0.00000 -0.00019 -0.00034 -0.00053 2.97424 D13 -1.22521 0.00001 -0.00025 -0.00019 -0.00044 -1.22565 D14 -1.18208 0.00000 -0.00022 -0.00044 -0.00067 -1.18274 D15 0.84863 -0.00001 -0.00025 -0.00054 -0.00079 0.84784 D16 2.93183 -0.00001 -0.00031 -0.00040 -0.00070 2.93113 D17 3.09307 0.00000 -0.00027 -0.00029 -0.00055 3.09252 D18 -1.15941 -0.00001 -0.00029 -0.00039 -0.00068 -1.16009 D19 0.92380 0.00000 -0.00035 -0.00024 -0.00059 0.92321 D20 -0.74620 0.00000 -0.00024 -0.00126 -0.00150 -0.74770 D21 2.42807 -0.00001 -0.00044 -0.00134 -0.00179 2.42628 D22 -2.91361 0.00000 -0.00034 -0.00118 -0.00152 -2.91512 D23 0.26066 -0.00001 -0.00054 -0.00126 -0.00180 0.25886 D24 1.32931 0.00000 -0.00029 -0.00121 -0.00150 1.32782 D25 -1.77960 -0.00001 -0.00049 -0.00130 -0.00178 -1.78139 D26 -0.03186 0.00001 0.00020 0.00009 0.00029 -0.03156 D27 3.10926 0.00000 0.00026 -0.00027 -0.00001 3.10925 D28 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D29 0.00165 -0.00001 0.00005 -0.00036 -0.00031 0.00134 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003208 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-6.680992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093181 0.414096 0.048020 2 1 0 0.340174 0.977472 0.932256 3 6 0 1.295358 -0.007412 -0.768468 4 1 0 1.840788 0.890969 -1.047983 5 1 0 1.965304 -0.580583 -0.130964 6 6 0 -1.172953 0.179016 -0.222315 7 1 0 -1.952624 0.539591 0.421759 8 1 0 -1.486082 -0.389035 -1.074240 9 6 0 1.003866 -0.821951 -2.046266 10 1 0 0.298217 -0.291667 -2.675558 11 1 0 1.935354 -0.897386 -2.602896 12 6 0 0.509318 -2.222541 -1.763730 13 1 0 1.029082 -2.744298 -0.978131 14 6 0 -0.456791 -2.830169 -2.419553 15 1 0 -0.998576 -2.345128 -3.211346 16 1 0 -0.746711 -3.838432 -2.193347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077160 0.000000 3 C 1.513126 2.185140 0.000000 4 H 2.117252 2.486096 1.087525 0.000000 5 H 2.127502 2.489784 1.088009 1.738359 0.000000 6 C 1.315842 2.064006 2.534877 3.204877 3.230170 7 H 2.083447 2.389408 3.502177 4.083330 4.112233 8 H 2.097274 3.037858 2.824101 3.564711 3.583089 9 C 2.596765 3.542599 1.543116 2.151999 2.156618 10 H 2.820996 3.824762 2.170734 2.535183 3.055751 11 H 3.484385 4.307783 2.137001 2.371689 2.492329 12 C 3.226060 4.187725 2.552490 3.461076 2.735296 13 H 3.450267 4.239781 2.757790 3.725441 2.505168 14 C 4.112984 5.134969 3.709995 4.583333 4.020550 15 H 4.407801 5.477350 4.085915 4.818137 4.624603 16 H 4.879871 5.843257 4.569141 5.511283 4.714025 6 7 8 9 10 6 C 0.000000 7 H 1.073654 0.000000 8 H 1.070750 1.821543 0.000000 9 C 3.011191 4.084823 2.707784 0.000000 10 H 2.899015 3.917991 2.399464 1.084043 0.000000 11 H 4.060466 5.131259 3.781724 1.087749 1.747110 12 C 3.312624 4.297313 2.796206 1.511971 2.145756 13 H 3.737109 4.651257 3.447108 2.199311 3.070965 14 C 3.794198 4.654659 2.971270 2.511136 2.660746 15 H 3.916123 4.736166 2.937888 2.772589 2.487055 16 H 4.495169 5.240238 3.701002 3.490747 3.728800 11 12 13 14 15 11 H 0.000000 12 C 2.119862 0.000000 13 H 2.621503 1.076825 0.000000 14 C 3.080848 1.316314 2.071929 0.000000 15 H 3.327779 2.093887 3.042693 1.075049 0.000000 16 H 4.001370 2.091240 2.413985 1.073228 1.824751 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 -1.786875 0.166059 -0.209913 2 1 0 -2.764218 0.008918 -0.634625 3 6 0 -0.957083 -1.093866 -0.093362 4 1 0 -1.511071 -1.803279 0.516999 5 1 0 -0.871655 -1.546642 -1.078989 6 6 0 -1.443128 1.380987 0.160528 7 1 0 -2.119486 2.206855 0.045572 8 1 0 -0.481534 1.609069 0.572622 9 6 0 0.455900 -0.930366 0.504931 10 1 0 0.399923 -0.435270 1.467686 11 1 0 0.851665 -1.928211 0.680635 12 6 0 1.412290 -0.198654 -0.409385 13 1 0 1.367668 -0.485360 -1.446381 14 6 0 2.286138 0.706263 -0.021832 15 1 0 2.363869 1.018451 1.003949 16 1 0 2.961386 1.172930 -0.713265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995906 2.3983778 1.8685384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9194477372 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) = -231.689160198 A.U. after 8 cycles Convg = 0.6330D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000561 0.000022832 -0.000008822 2 1 -0.000001440 -0.000004851 0.000003403 3 6 0.000012066 0.000000347 0.000009027 4 1 -0.000004848 -0.000003397 0.000003075 5 1 -0.000000140 0.000000051 0.000002405 6 6 0.000003401 -0.000017758 0.000010060 7 1 0.000001023 0.000002985 -0.000001982 8 1 -0.000000743 0.000003098 -0.000006069 9 6 -0.000008901 -0.000002406 -0.000007212 10 1 -0.000001719 -0.000003999 0.000000002 11 1 -0.000003591 -0.000005939 0.000002270 12 6 0.000009174 0.000015358 -0.000000831 13 1 0.000003380 0.000000402 0.000000770 14 6 -0.000004887 -0.000008811 -0.000008424 15 1 0.000001217 -0.000000983 0.000000349 16 1 -0.000003430 0.000003073 0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022832 RMS 0.000006686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012588 RMS 0.000003950 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 Trust test= 7.85D-01 RLast= 4.90D-03 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00181 0.00212 0.00578 0.01680 0.01974 Eigenvalues --- 0.02859 0.03057 0.03735 0.04379 0.04557 Eigenvalues --- 0.04771 0.05212 0.05528 0.09432 0.10151 Eigenvalues --- 0.12760 0.14139 0.14720 0.15344 0.15829 Eigenvalues --- 0.16004 0.16062 0.16293 0.20189 0.21176 Eigenvalues --- 0.22289 0.24721 0.28826 0.30674 0.35241 Eigenvalues --- 0.36756 0.37093 0.37151 0.37200 0.37239 Eigenvalues --- 0.37242 0.37308 0.37365 0.37796 0.39085 Eigenvalues --- 0.54760 0.636651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.17716. Iteration 1 RMS(Cart)= 0.00012650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R2 2.85939 0.00000 -0.00001 0.00001 0.00001 2.85940 R3 2.48658 0.00000 -0.00001 0.00001 0.00000 2.48658 R4 2.05512 -0.00001 -0.00002 0.00001 -0.00001 2.05511 R5 2.05604 0.00000 0.00001 -0.00001 0.00000 2.05604 R6 2.91607 0.00001 0.00002 0.00002 0.00004 2.91611 R7 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R8 2.02343 0.00000 0.00000 0.00000 0.00001 2.02343 R9 2.04855 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.05555 0.00000 0.00000 -0.00001 -0.00001 2.05554 R11 2.85721 -0.00001 -0.00002 0.00000 -0.00002 2.85719 R12 2.03490 0.00000 0.00000 0.00001 0.00000 2.03491 R13 2.48747 0.00001 0.00001 0.00001 0.00001 2.48749 R14 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R15 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 A1 1.98939 0.00001 0.00002 0.00001 0.00003 1.98942 A2 2.07456 0.00000 0.00001 0.00000 0.00000 2.07457 A3 2.21913 -0.00001 -0.00003 0.00000 -0.00003 2.21910 A4 1.88287 0.00000 0.00000 0.00000 0.00000 1.88288 A5 1.89631 0.00000 0.00002 -0.00003 -0.00001 1.89630 A6 2.03062 -0.00001 -0.00003 -0.00001 -0.00004 2.03058 A7 1.85143 0.00000 0.00002 -0.00001 0.00001 1.85144 A8 1.89437 0.00000 -0.00003 0.00006 0.00002 1.89439 A9 1.90015 0.00000 0.00003 -0.00002 0.00001 1.90016 A10 2.11240 0.00000 0.00000 -0.00001 0.00000 2.11239 A11 2.14079 0.00000 0.00000 0.00000 0.00000 2.14080 A12 2.02985 0.00000 -0.00001 0.00001 0.00000 2.02985 A13 1.92351 0.00000 0.00000 0.00002 0.00002 1.92353 A14 1.87401 0.00000 0.00001 0.00000 0.00001 1.87401 A15 1.97797 0.00000 0.00000 0.00001 0.00000 1.97798 A16 1.86951 0.00000 0.00001 0.00001 0.00002 1.86954 A17 1.92698 0.00000 0.00000 -0.00001 -0.00001 1.92697 A18 1.88755 0.00000 -0.00002 -0.00003 -0.00005 1.88750 A19 2.01229 0.00000 -0.00001 0.00000 -0.00001 2.01228 A20 2.18288 0.00000 0.00000 0.00001 0.00000 2.18288 A21 2.08757 0.00000 0.00001 0.00000 0.00001 2.08758 A22 2.12771 0.00000 0.00001 -0.00001 -0.00001 2.12770 A23 2.12578 0.00000 0.00001 0.00000 0.00001 2.12579 A24 2.02970 0.00000 -0.00001 0.00001 0.00000 2.02970 D1 -1.01216 0.00000 -0.00021 0.00020 -0.00001 -1.01217 D2 0.98772 0.00000 -0.00017 0.00018 0.00001 0.98772 D3 3.13857 0.00000 -0.00014 0.00013 -0.00001 3.13855 D4 2.11378 0.00000 -0.00006 0.00032 0.00026 2.11404 D5 -2.16953 0.00000 -0.00003 0.00030 0.00027 -2.16926 D6 -0.01868 0.00000 0.00000 0.00025 0.00025 -0.01842 D7 0.00079 0.00001 0.00008 0.00017 0.00025 0.00104 D8 -3.12156 0.00000 0.00004 -0.00005 -0.00001 -3.12157 D9 -3.12447 0.00000 -0.00007 0.00004 -0.00003 -3.12450 D10 0.03636 -0.00001 -0.00011 -0.00018 -0.00029 0.03607 D11 0.94366 0.00000 0.00007 -0.00009 -0.00002 0.94364 D12 2.97424 0.00000 0.00009 -0.00007 0.00003 2.97427 D13 -1.22565 0.00000 0.00008 -0.00010 -0.00002 -1.22567 D14 -1.18274 0.00000 0.00012 -0.00013 -0.00001 -1.18275 D15 0.84784 0.00000 0.00014 -0.00011 0.00003 0.84787 D16 2.93113 0.00000 0.00012 -0.00014 -0.00002 2.93112 D17 3.09252 0.00000 0.00010 -0.00014 -0.00005 3.09247 D18 -1.16009 0.00000 0.00012 -0.00012 0.00000 -1.16009 D19 0.92321 0.00000 0.00010 -0.00016 -0.00005 0.92316 D20 -0.74770 0.00000 0.00027 -0.00004 0.00022 -0.74748 D21 2.42628 0.00000 0.00032 -0.00010 0.00022 2.42650 D22 -2.91512 0.00000 0.00027 -0.00007 0.00020 -2.91493 D23 0.25886 0.00000 0.00032 -0.00012 0.00020 0.25905 D24 1.32782 0.00000 0.00027 -0.00006 0.00020 1.32802 D25 -1.78139 0.00000 0.00032 -0.00011 0.00020 -1.78119 D26 -0.03156 0.00000 -0.00005 0.00009 0.00004 -0.03152 D27 3.10925 0.00000 0.00000 0.00007 0.00007 3.10932 D28 -3.13947 0.00000 0.00000 0.00004 0.00004 -3.13944 D29 0.00134 0.00000 0.00005 0.00001 0.00007 0.00141 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-5.034652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3158 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0875 -DE/DX = 0.0 ! ! R5 R(3,5) 1.088 -DE/DX = 0.0 ! ! R6 R(3,9) 1.5431 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0737 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0708 -DE/DX = 0.0 ! ! R9 R(9,10) 1.084 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.512 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.075 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9837 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.8637 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1468 -DE/DX = 0.0 ! ! A4 A(1,3,4) 107.8808 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6505 -DE/DX = 0.0 ! ! A6 A(1,3,9) 116.3459 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0789 -DE/DX = 0.0 ! ! A8 A(4,3,9) 108.5395 -DE/DX = 0.0 ! ! A9 A(5,3,9) 108.8705 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.0314 -DE/DX = 0.0 ! ! A11 A(1,6,8) 122.6585 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3016 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.209 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.3727 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3295 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1152 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.4077 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1486 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2956 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0697 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6091 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9086 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7981 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2933 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -57.9927 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 56.5919 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 179.8266 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 121.1107 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -124.3047 -DE/DX = 0.0 ! ! D6 D(6,1,3,9) -1.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0454 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -178.852 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.0191 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 2.0835 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) 54.0677 -DE/DX = 0.0 ! ! D12 D(1,3,9,11) 170.4114 -DE/DX = 0.0 ! ! D13 D(1,3,9,12) -70.2244 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) -67.7662 -DE/DX = 0.0 ! ! D15 D(4,3,9,11) 48.5774 -DE/DX = 0.0 ! ! D16 D(4,3,9,12) 167.9416 -DE/DX = 0.0 ! ! D17 D(5,3,9,10) 177.1881 -DE/DX = 0.0 ! ! D18 D(5,3,9,11) -66.4682 -DE/DX = 0.0 ! ! D19 D(5,3,9,12) 52.896 -DE/DX = 0.0 ! ! D20 D(3,9,12,13) -42.8402 -DE/DX = 0.0 ! ! D21 D(3,9,12,14) 139.0156 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -167.0243 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 14.8315 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 76.0782 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -102.066 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.8085 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.1469 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8786 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093181 0.414096 0.048020 2 1 0 0.340174 0.977472 0.932256 3 6 0 1.295358 -0.007412 -0.768468 4 1 0 1.840788 0.890969 -1.047983 5 1 0 1.965304 -0.580583 -0.130964 6 6 0 -1.172953 0.179016 -0.222315 7 1 0 -1.952624 0.539591 0.421759 8 1 0 -1.486082 -0.389035 -1.074240 9 6 0 1.003866 -0.821951 -2.046266 10 1 0 0.298217 -0.291667 -2.675558 11 1 0 1.935354 -0.897386 -2.602896 12 6 0 0.509318 -2.222541 -1.763730 13 1 0 1.029082 -2.744298 -0.978131 14 6 0 -0.456791 -2.830169 -2.419553 15 1 0 -0.998576 -2.345128 -3.211346 16 1 0 -0.746711 -3.838432 -2.193347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077160 0.000000 3 C 1.513126 2.185140 0.000000 4 H 2.117252 2.486096 1.087525 0.000000 5 H 2.127502 2.489784 1.088009 1.738359 0.000000 6 C 1.315842 2.064006 2.534877 3.204877 3.230170 7 H 2.083447 2.389408 3.502177 4.083330 4.112233 8 H 2.097274 3.037858 2.824101 3.564711 3.583089 9 C 2.596765 3.542599 1.543116 2.151999 2.156618 10 H 2.820996 3.824762 2.170734 2.535183 3.055751 11 H 3.484385 4.307783 2.137001 2.371689 2.492329 12 C 3.226060 4.187725 2.552490 3.461076 2.735296 13 H 3.450267 4.239781 2.757790 3.725441 2.505168 14 C 4.112984 5.134969 3.709995 4.583333 4.020550 15 H 4.407801 5.477350 4.085915 4.818137 4.624603 16 H 4.879871 5.843257 4.569141 5.511283 4.714025 6 7 8 9 10 6 C 0.000000 7 H 1.073654 0.000000 8 H 1.070750 1.821543 0.000000 9 C 3.011191 4.084823 2.707784 0.000000 10 H 2.899015 3.917991 2.399464 1.084043 0.000000 11 H 4.060466 5.131259 3.781724 1.087749 1.747110 12 C 3.312624 4.297313 2.796206 1.511971 2.145756 13 H 3.737109 4.651257 3.447108 2.199311 3.070965 14 C 3.794198 4.654659 2.971270 2.511136 2.660746 15 H 3.916123 4.736166 2.937888 2.772589 2.487055 16 H 4.495169 5.240238 3.701002 3.490747 3.728800 11 12 13 14 15 11 H 0.000000 12 C 2.119862 0.000000 13 H 2.621503 1.076825 0.000000 14 C 3.080848 1.316314 2.071929 0.000000 15 H 3.327779 2.093887 3.042693 1.075049 0.000000 16 H 4.001370 2.091240 2.413985 1.073228 1.824751 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 -1.786875 0.166059 -0.209913 2 1 0 -2.764218 0.008918 -0.634625 3 6 0 -0.957083 -1.093866 -0.093362 4 1 0 -1.511071 -1.803279 0.516999 5 1 0 -0.871655 -1.546642 -1.078989 6 6 0 -1.443128 1.380987 0.160528 7 1 0 -2.119486 2.206855 0.045572 8 1 0 -0.481534 1.609069 0.572622 9 6 0 0.455900 -0.930366 0.504931 10 1 0 0.399923 -0.435270 1.467686 11 1 0 0.851665 -1.928211 0.680635 12 6 0 1.412290 -0.198654 -0.409385 13 1 0 1.367668 -0.485360 -1.446381 14 6 0 2.286138 0.706263 -0.021832 15 1 0 2.363869 1.018451 1.003949 16 1 0 2.961386 1.172930 -0.713265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995906 2.3983778 1.8685384 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29063 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42513 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87419 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08892 1.09457 1.11625 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29957 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37243 1.37801 1.39579 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45567 1.48263 1.57863 1.63412 1.67195 Alpha virt. eigenvalues -- 1.73036 1.77553 2.02163 2.05144 2.26907 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253980 0.404302 0.263888 -0.050228 -0.049250 0.547563 2 H 0.404302 0.466381 -0.042552 -0.000553 -0.000601 -0.045007 3 C 0.263888 -0.042552 5.439381 0.388653 0.382863 -0.069256 4 H -0.050228 -0.000553 0.388653 0.507681 -0.029127 0.000785 5 H -0.049250 -0.000601 0.382863 -0.029127 0.519213 0.001096 6 C 0.547563 -0.045007 -0.069256 0.000785 0.001096 5.207950 7 H -0.052783 -0.002799 0.002569 -0.000055 -0.000053 0.396976 8 H -0.048626 0.002184 -0.003629 0.000054 0.000062 0.394868 9 C -0.071124 0.002197 0.254128 -0.040388 -0.043158 -0.002007 10 H -0.001168 0.000004 -0.039268 -0.001615 0.003139 0.001617 11 H 0.003430 -0.000030 -0.046792 -0.002448 -0.000899 -0.000061 12 C 0.004361 -0.000058 -0.084697 0.003671 -0.002434 -0.003293 13 H 0.000289 -0.000009 -0.000975 -0.000016 0.002456 -0.000007 14 C 0.000093 0.000000 0.001826 -0.000045 0.000102 -0.001602 15 H -0.000004 0.000000 0.000025 0.000000 0.000003 -0.000025 16 H 0.000000 0.000000 -0.000067 0.000000 0.000000 0.000009 7 8 9 10 11 12 1 C -0.052783 -0.048626 -0.071124 -0.001168 0.003430 0.004361 2 H -0.002799 0.002184 0.002197 0.000004 -0.000030 -0.000058 3 C 0.002569 -0.003629 0.254128 -0.039268 -0.046792 -0.084697 4 H -0.000055 0.000054 -0.040388 -0.001615 -0.002448 0.003671 5 H -0.000053 0.000062 -0.043158 0.003139 -0.000899 -0.002434 6 C 0.396976 0.394868 -0.002007 0.001617 -0.000061 -0.003293 7 H 0.469745 -0.021076 -0.000003 -0.000025 0.000000 0.000031 8 H -0.021076 0.450787 -0.001656 0.000411 0.000124 0.001549 9 C -0.000003 -0.001656 5.445788 0.390943 0.388920 0.264624 10 H -0.000025 0.000411 0.390943 0.491480 -0.023219 -0.049044 11 H 0.000000 0.000124 0.388920 -0.023219 0.501121 -0.050409 12 C 0.000031 0.001549 0.264624 -0.049044 -0.050409 5.271374 13 H 0.000000 0.000087 -0.040460 0.002112 0.000517 0.398272 14 C 0.000015 0.002509 -0.079094 0.001949 -0.000593 0.546557 15 H 0.000000 0.000276 -0.001588 0.002022 0.000127 -0.055822 16 H 0.000000 0.000011 0.002574 0.000043 -0.000070 -0.050908 13 14 15 16 1 C 0.000289 0.000093 -0.000004 0.000000 2 H -0.000009 0.000000 0.000000 0.000000 3 C -0.000975 0.001826 0.000025 -0.000067 4 H -0.000016 -0.000045 0.000000 0.000000 5 H 0.002456 0.000102 0.000003 0.000000 6 C -0.000007 -0.001602 -0.000025 0.000009 7 H 0.000000 0.000015 0.000000 0.000000 8 H 0.000087 0.002509 0.000276 0.000011 9 C -0.040460 -0.079094 -0.001588 0.002574 10 H 0.002112 0.001949 0.002022 0.000043 11 H 0.000517 -0.000593 0.000127 -0.000070 12 C 0.398272 0.546557 -0.055822 -0.050908 13 H 0.456240 -0.039816 0.002297 -0.002193 14 C -0.039816 5.197725 0.400340 0.396763 15 H 0.002297 0.400340 0.472048 -0.021718 16 H -0.002193 0.396763 -0.021718 0.465353 Mulliken atomic charges: 1 1 C -0.204721 2 H 0.216542 3 C -0.446096 4 H 0.223631 5 H 0.216589 6 C -0.429605 7 H 0.207460 8 H 0.222065 9 C -0.469698 10 H 0.220621 11 H 0.230284 12 C -0.193772 13 H 0.221207 14 C -0.426729 15 H 0.202020 16 H 0.210201 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011822 2 H 0.000000 3 C -0.005876 4 H 0.000000 5 H 0.000000 6 C -0.000080 7 H 0.000000 8 H 0.000000 9 C -0.018793 10 H 0.000000 11 H 0.000000 12 C 0.027435 13 H 0.000000 14 C -0.014507 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 702.2865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1280 Y= -0.5198 Z= -0.0290 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0985 YY= -37.8967 ZZ= -38.9862 XY= 1.4897 XZ= 0.7022 YZ= 0.9622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4380 YY= 0.7638 ZZ= -0.3258 XY= 1.4897 XZ= 0.7022 YZ= 0.9622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2939 YYY= 0.1512 ZZZ= -0.6325 XYY= -1.6965 XXY= 5.1652 XXZ= -4.5789 XZZ= 4.3001 YZZ= -1.6719 YYZ= 1.5574 XYZ= 0.5766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4550 YYYY= -260.9285 ZZZZ= -88.6470 XXXY= 16.2450 XXXZ= 5.1055 YYYX= -5.9765 YYYZ= 0.4078 ZZZX= 0.1236 ZZZY= 3.3090 XXYY= -137.9778 XXZZ= -116.5510 YYZZ= -60.3677 XXYZ= -2.5631 YYXZ= -0.1667 ZZXY= 5.1085 N-N= 2.209194477372D+02 E-N=-9.800679780457D+02 KE= 2.312718861822D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 C,3,B8,1,A7,6,D6,0 H,9,B9,3,A8,1,D7,0 H,9,B10,3,A9,1,D8,0 C,9,B11,3,A10,1,D9,0 H,12,B12,9,A11,3,D10,0 C,12,B13,9,A12,3,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07715965 B2=1.51312618 B3=1.08752462 B4=1.08800933 B5=1.31584201 B6=1.07365389 B7=1.07075048 B8=1.54311641 B9=1.08404349 B10=1.0877491 B11=1.511971 B12=1.07682486 B13=1.316314 B14=1.07504914 B15=1.07322773 A1=113.98367178 A2=107.88076839 A3=108.65048339 A4=127.14680199 A5=121.03143741 A6=122.65845428 A7=116.34585701 A8=110.20899936 A9=107.37268131 A10=113.32950213 A11=115.29557165 A12=125.06974154 A13=121.90857732 A14=121.79806761 D1=-57.99267274 D2=56.59193963 D3=-124.30472763 D4=-179.01914258 D5=2.08345171 D6=-1.07004455 D7=54.06773012 D8=170.41140878 D9=-70.22440319 D10=-42.84019017 D11=139.01558315 D12=-1.80849856 D13=178.14687668 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|09-Dec-2010|0||# opt hf/3-21g geom=connectivity||Gauche1Opt||0,1|C,0.093181143,0.4140955887,0.04801 98128|H,0.3401739038,0.977472112,0.932256423|C,1.2953582099,-0.0074120 528,-0.7684680542|H,1.8407875435,0.8909687668,-1.0479828908|H,1.965304 3811,-0.5805833035,-0.1309642078|C,-1.1729534651,0.1790161242,-0.22231 51528|H,-1.9526244827,0.539590789,0.4217591438|H,-1.4860824393,-0.3890 34655,-1.0742395375|C,1.0038657923,-0.8219509275,-2.0462657092|H,0.298 2170407,-0.2916671802,-2.6755583789|H,1.9353543107,-0.8973859459,-2.60 28955614|C,0.5093183194,-2.2225411416,-1.7637304843|H,1.0290819039,-2. 7442980478,-0.9781305109|C,-0.4567914472,-2.8301689592,-2.4195527987|H ,-0.9985755026,-2.3451281847,-3.2113457887|H,-0.7467110683,-3.83843249 81,-2.1933471319||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6891602|R MSD=6.330e-009|RMSF=6.686e-006|Thermal=0.|Dipole=0.2013124,0.062915,0. 0011664|PG=C01 [X(C6H10)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 9 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 20:01:39 2010.