Entering Link 1 = C:\G03W\l1.exe PID= 4264. 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 12-Feb-2010 ****************************************** %chk=cope_react_gauche.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 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 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 0. D3 -180. D4 30. D5 150. D6 -90. D7 180. D8 60. D9 -60. D10 -150. D11 30. 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 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(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 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(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 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 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -1.173638 0.000000 -1.747600 6 6 0 -2.507317 0.000000 0.092400 7 1 0 -2.379373 0.504403 1.027338 8 1 0 -3.253025 0.504403 -0.485871 9 6 0 -2.951876 -1.451926 0.349067 10 1 0 -3.878524 -1.451926 0.884067 11 1 0 -2.206168 -1.956329 0.927338 12 6 0 -3.136019 -2.177889 -0.996544 13 1 0 -3.855229 -2.965090 -1.085711 14 6 0 -2.387155 -1.819713 -2.067749 15 1 0 -1.667945 -1.032511 -1.978582 16 1 0 -2.515098 -2.324115 -3.002686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 4.234691 4.145553 5.216465 3.444314 4.043534 11 H 3.091012 2.952076 3.972428 2.732978 3.471114 12 C 3.946000 4.341477 4.632654 2.948875 3.026256 13 H 4.983304 5.319929 5.653440 4.018613 4.052258 14 C 3.644921 4.342272 4.079455 2.591620 2.210537 15 H 2.786199 3.625186 3.143551 1.732909 1.167806 16 H 4.554488 5.321091 4.830797 3.550642 2.962477 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 2.461624 3.450187 2.665102 2.691159 3.641061 16 H 3.870547 4.925447 3.857384 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 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 2.193374 0.375489 -0.479433 2 1 0 2.514970 -0.541920 -0.926463 3 1 0 2.713191 1.285940 -0.693368 4 6 0 1.127689 0.384302 0.357708 5 1 0 0.806093 1.301711 0.804738 6 6 0 0.379541 -0.926068 0.665615 7 1 0 1.061410 -1.748516 0.606166 8 1 0 -0.035085 -0.877014 1.650795 9 6 0 -0.753236 -1.123329 -0.358838 10 1 0 -1.273053 -2.033780 -0.144902 11 1 0 -0.338610 -1.172383 -1.344017 12 6 0 -1.734618 0.060381 -0.273276 13 1 0 -2.768629 -0.083921 -0.507581 14 6 0 -1.288616 1.284810 0.098777 15 1 0 -0.254605 1.429112 0.333082 16 1 0 -1.970485 2.107258 0.158226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504949 2.7155284 2.1506054 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 226.5429867004 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) = -231.626550668 A.U. after 12 cycles Convg = 0.7580D-08 -V/T = 2.0012 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 -- -11.17933 -11.17341 -11.16868 -11.16553 -11.15913 Alpha occ. eigenvalues -- -11.14347 -1.10855 -1.02906 -0.97379 -0.88045 Alpha occ. eigenvalues -- -0.79011 -0.74095 -0.66693 -0.64764 -0.59079 Alpha occ. eigenvalues -- -0.57907 -0.55730 -0.51721 -0.51496 -0.47740 Alpha occ. eigenvalues -- -0.44989 -0.35869 -0.33684 Alpha virt. eigenvalues -- 0.17719 0.18354 0.27945 0.28527 0.31671 Alpha virt. eigenvalues -- 0.33778 0.34709 0.35776 0.36508 0.37828 Alpha virt. eigenvalues -- 0.39472 0.42350 0.47302 0.49675 0.55658 Alpha virt. eigenvalues -- 0.58304 0.60322 0.87467 0.91436 0.93300 Alpha virt. eigenvalues -- 0.95384 1.00558 1.01262 1.02601 1.04658 Alpha virt. eigenvalues -- 1.06732 1.08952 1.10307 1.11515 1.14380 Alpha virt. eigenvalues -- 1.18816 1.23644 1.27899 1.32791 1.34463 Alpha virt. eigenvalues -- 1.35695 1.39456 1.40257 1.40822 1.43978 Alpha virt. eigenvalues -- 1.45866 1.48801 1.63850 1.66977 1.75475 Alpha virt. eigenvalues -- 1.77063 1.83985 2.04499 2.09229 2.34578 Alpha virt. eigenvalues -- 2.55315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211272 0.402106 0.395747 0.524527 -0.037664 -0.084621 2 H 0.402106 0.462887 -0.018399 -0.055184 0.001827 -0.001446 3 H 0.395747 -0.018399 0.462086 -0.051170 -0.001118 0.002383 4 C 0.524527 -0.055184 -0.051170 5.469761 0.419745 0.268763 5 H -0.037664 0.001827 -0.001118 0.419745 0.456724 -0.029298 6 C -0.084621 -0.001446 0.002383 0.268763 -0.029298 5.436590 7 H -0.000914 0.001169 0.000061 -0.042953 0.001225 0.395161 8 H 0.002750 0.000055 -0.000053 -0.044371 -0.001259 0.384273 9 C 0.000515 0.000136 -0.000050 -0.103884 0.001263 0.253817 10 H -0.000065 -0.000007 0.000001 0.004492 -0.000064 -0.039658 11 H 0.003218 0.000316 -0.000019 -0.001692 0.000129 -0.043901 12 C 0.000144 0.000027 -0.000008 0.011256 0.004013 -0.089132 13 H -0.000005 0.000000 0.000000 -0.000104 -0.000044 0.002058 14 C -0.000338 -0.000129 0.000050 -0.093604 -0.045116 -0.001132 15 H 0.001436 -0.000018 0.000063 -0.045044 -0.023325 -0.009228 16 H -0.000001 0.000000 0.000000 0.000827 0.000998 0.000054 7 8 9 10 11 12 1 C -0.000914 0.002750 0.000515 -0.000065 0.003218 0.000144 2 H 0.001169 0.000055 0.000136 -0.000007 0.000316 0.000027 3 H 0.000061 -0.000053 -0.000050 0.000001 -0.000019 -0.000008 4 C -0.042953 -0.044371 -0.103884 0.004492 -0.001692 0.011256 5 H 0.001225 -0.001259 0.001263 -0.000064 0.000129 0.004013 6 C 0.395161 0.384273 0.253817 -0.039658 -0.043901 -0.089132 7 H 0.475941 -0.019902 -0.042278 -0.002090 -0.000357 0.004038 8 H -0.019902 0.488024 -0.045962 -0.001501 0.003308 0.000241 9 C -0.042278 -0.045962 5.457906 0.384214 0.380742 0.272788 10 H -0.002090 -0.001501 0.384214 0.504926 -0.023438 -0.044310 11 H -0.000357 0.003308 0.380742 -0.023438 0.488450 -0.044084 12 C 0.004038 0.000241 0.272788 -0.044310 -0.044084 5.295807 13 H -0.000030 -0.000001 -0.031069 -0.001484 0.000583 0.402876 14 C -0.000194 0.003020 -0.086149 0.002778 -0.000671 0.531104 15 H 0.000260 0.000461 0.000245 -0.000063 0.000105 -0.066294 16 H 0.000001 -0.000041 0.002619 -0.000045 -0.000055 -0.046313 13 14 15 16 1 C -0.000005 -0.000338 0.001436 -0.000001 2 H 0.000000 -0.000129 -0.000018 0.000000 3 H 0.000000 0.000050 0.000063 0.000000 4 C -0.000104 -0.093604 -0.045044 0.000827 5 H -0.000044 -0.045116 -0.023325 0.000998 6 C 0.002058 -0.001132 -0.009228 0.000054 7 H -0.000030 -0.000194 0.000260 0.000001 8 H -0.000001 0.003020 0.000461 -0.000041 9 C -0.031069 -0.086149 0.000245 0.002619 10 H -0.001484 0.002778 -0.000063 -0.000045 11 H 0.000583 -0.000671 0.000105 -0.000055 12 C 0.402876 0.531104 -0.066294 -0.046313 13 H 0.445440 -0.040725 0.002235 -0.002012 14 C -0.040725 5.321164 0.417370 0.396705 15 H 0.002235 0.417370 0.547837 -0.022245 16 H -0.002012 0.396705 -0.022245 0.467251 Mulliken atomic charges: 1 1 C -0.418106 2 H 0.206660 3 H 0.210428 4 C -0.261366 5 H 0.251965 6 C -0.444683 7 H 0.230864 8 H 0.230957 9 C -0.444851 10 H 0.216314 11 H 0.237364 12 C -0.232154 13 H 0.222281 14 C -0.404134 15 H 0.196205 16 H 0.202257 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001018 2 H 0.000000 3 H 0.000000 4 C -0.009401 5 H 0.000000 6 C 0.017139 7 H 0.000000 8 H 0.000000 9 C 0.008826 10 H 0.000000 11 H 0.000000 12 C -0.009873 13 H 0.000000 14 C -0.005672 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 639.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0455 Y= -0.4215 Z= 0.0890 Tot= 0.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1710 YY= -36.6808 ZZ= -41.0303 XY= 0.6159 XZ= -0.8823 YZ= 1.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2103 YY= 2.2799 ZZ= -2.0696 XY= 0.6159 XZ= -0.8823 YZ= 1.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1008 YYY= 1.2263 ZZZ= 1.0527 XYY= 1.6808 XXY= -0.3595 XXZ= -7.0630 XZZ= 1.2294 YZZ= -2.3491 YYZ= 1.5960 XYZ= -0.3326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.8507 YYYY= -240.7782 ZZZZ= -104.8948 XXXY= 1.3337 XXXZ= -8.3570 YYYX= -0.2173 YYYZ= 2.4101 ZZZX= -1.7687 ZZZY= 2.0503 XXYY= -118.7678 XXZZ= -111.9790 YYZZ= -61.0536 XXYZ= -0.3382 YYXZ= -2.8333 ZZXY= 1.4394 N-N= 2.265429867004D+02 E-N=-9.912654764715D+02 KE= 2.313447876911D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043038408 0.000117098 -0.031700948 2 1 0.004872158 -0.001373286 0.002331474 3 1 0.004389154 0.000023300 0.003565821 4 6 0.054248064 0.039495865 0.061259752 5 1 0.016216557 0.040680494 0.020599177 6 6 0.016325368 -0.011395323 -0.016338141 7 1 0.002679034 0.006364708 0.006553572 8 1 -0.008299162 0.004423948 -0.003251059 9 6 -0.009126090 -0.003115348 -0.025323370 10 1 -0.008254510 -0.001522328 0.007332392 11 1 0.005948756 -0.004849299 0.007520152 12 6 0.033377095 0.022830291 -0.026206755 13 1 -0.001870501 -0.002515349 0.003339019 14 6 -0.037949518 -0.032405111 0.021245109 15 1 -0.030132908 -0.055024305 -0.027354987 16 1 0.000614910 -0.001735353 -0.003571209 ------------------------------------------------------------------- Cartesian Forces: Max 0.061259752 RMS 0.022971759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.294186513 RMS 0.063539405 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=-4.30510834D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.24820670 RMS(Int)= 0.01227795 Iteration 2 RMS(Cart)= 0.03085807 RMS(Int)= 0.00069662 Iteration 3 RMS(Cart)= 0.00050032 RMS(Int)= 0.00067365 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00067365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00233 0.00000 0.00105 0.00105 2.02306 R2 2.02201 0.00202 0.00000 0.00091 0.00091 2.02292 R3 2.56096 -0.04215 0.00000 -0.01576 -0.01576 2.54520 R4 2.02201 -0.02060 0.00000 -0.00930 -0.00930 2.01271 R5 2.91018 0.00374 0.00000 0.00190 0.00190 2.91208 R6 2.02201 0.00905 0.00000 0.00409 0.00409 2.02609 R7 2.02201 0.00963 0.00000 0.00435 0.00435 2.02635 R8 2.91018 0.08037 0.00000 0.04071 0.04071 2.95089 R9 2.02201 0.01081 0.00000 0.00488 0.00488 2.02689 R10 2.02201 0.01050 0.00000 0.00474 0.00474 2.02675 R11 2.91018 0.06520 0.00000 0.03302 0.03302 2.94320 R12 2.02201 0.00283 0.00000 0.00128 0.00128 2.02328 R13 2.56096 -0.05320 0.00000 -0.01988 -0.01988 2.54107 R14 2.02201 -0.06302 0.00000 -0.02845 -0.02845 1.99355 R15 2.02201 0.00386 0.00000 0.00175 0.00175 2.02375 A1 2.09440 -0.00684 0.00000 -0.00420 -0.00420 2.09019 A2 2.09440 0.00301 0.00000 0.00185 0.00185 2.09624 A3 2.09440 0.00384 0.00000 0.00236 0.00236 2.09675 A4 2.09440 -0.01531 0.00000 -0.00946 -0.00948 2.08492 A5 2.09440 -0.00216 0.00000 -0.00121 -0.00122 2.09317 A6 2.09440 0.01748 0.00000 0.01067 0.01065 2.10504 A7 1.91063 -0.08307 0.00000 -0.05059 -0.04963 1.86100 A8 1.91063 -0.03027 0.00000 -0.01127 -0.01246 1.89817 A9 1.91063 0.18988 0.00000 0.10711 0.10725 2.01788 A10 1.91063 0.02443 0.00000 0.00942 0.00840 1.91903 A11 1.91063 -0.06355 0.00000 -0.03794 -0.03680 1.87383 A12 1.91063 -0.03742 0.00000 -0.01673 -0.01797 1.89266 A13 1.91063 -0.08590 0.00000 -0.04908 -0.04747 1.86316 A14 1.91063 -0.07134 0.00000 -0.03619 -0.03775 1.87289 A15 1.91063 0.29419 0.00000 0.16598 0.16659 2.07723 A16 1.91063 0.03748 0.00000 0.01430 0.01164 1.92227 A17 1.91063 -0.11176 0.00000 -0.06552 -0.06436 1.84628 A18 1.91063 -0.06267 0.00000 -0.02949 -0.03090 1.87974 A19 2.09440 -0.10496 0.00000 -0.05869 -0.05869 2.03571 A20 2.09440 0.20310 0.00000 0.11318 0.11318 2.20758 A21 2.09440 -0.09814 0.00000 -0.05450 -0.05450 2.03990 A22 2.09440 0.03354 0.00000 0.02059 0.02059 2.11498 A23 2.09440 -0.01587 0.00000 -0.00974 -0.00975 2.08465 A24 2.09440 -0.01767 0.00000 -0.01085 -0.01086 2.08354 D1 3.14159 -0.00565 0.00000 -0.00466 -0.00462 3.13697 D2 0.00000 0.00806 0.00000 0.00657 0.00653 0.00653 D3 0.00000 -0.00683 0.00000 -0.00560 -0.00556 -0.00556 D4 3.14159 0.00687 0.00000 0.00563 0.00559 -3.13600 D5 0.52360 0.01489 0.00000 0.00988 0.00923 0.53283 D6 2.61799 -0.02459 0.00000 -0.01647 -0.01654 2.60145 D7 -1.57080 0.02732 0.00000 0.02173 0.02237 -1.54842 D8 -2.61799 0.02860 0.00000 0.02111 0.02051 -2.59749 D9 -0.52360 -0.01088 0.00000 -0.00525 -0.00526 -0.52886 D10 1.57080 0.04103 0.00000 0.03296 0.03365 1.60445 D11 3.14159 -0.05951 0.00000 -0.04492 -0.04468 3.09691 D12 1.04720 -0.00913 0.00000 -0.01022 -0.01081 1.03638 D13 -1.04720 -0.06884 0.00000 -0.05358 -0.05414 -1.10133 D14 1.04720 -0.03513 0.00000 -0.02532 -0.02447 1.02272 D15 -1.04720 0.01526 0.00000 0.00938 0.00939 -1.03781 D16 3.14159 -0.04446 0.00000 -0.03398 -0.03393 3.10766 D17 -1.04720 -0.00323 0.00000 -0.00338 -0.00283 -1.05003 D18 -3.14159 0.04716 0.00000 0.03132 0.03103 -3.11056 D19 1.04720 -0.01255 0.00000 -0.01203 -0.01229 1.03491 D20 -2.61799 0.01919 0.00000 0.01537 0.01633 -2.60166 D21 0.52360 0.02423 0.00000 0.01949 0.02045 0.54405 D22 -0.52360 0.02570 0.00000 0.01677 0.01551 -0.50809 D23 2.61799 0.03074 0.00000 0.02090 0.01963 2.63763 D24 1.57080 -0.03521 0.00000 -0.02389 -0.02359 1.54721 D25 -1.57080 -0.03017 0.00000 -0.01976 -0.01946 -1.59026 D26 0.00000 0.00488 0.00000 0.00380 0.00380 0.00380 D27 3.14159 -0.00308 0.00000 -0.00251 -0.00251 3.13908 D28 3.14159 0.00992 0.00000 0.00793 0.00793 -3.13366 D29 0.00000 0.00196 0.00000 0.00162 0.00162 0.00162 Item Value Threshold Converged? Maximum Force 0.294187 0.000450 NO RMS Force 0.063539 0.000300 NO Maximum Displacement 0.751628 0.001800 NO RMS Displacement 0.272289 0.001200 NO Predicted change in Energy=-1.470448D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082994 0.168938 0.165112 2 1 0 0.034243 -0.002856 1.220670 3 1 0 1.033897 0.301823 -0.308234 4 6 0 -1.048090 0.216571 -0.564557 5 1 0 -0.987828 0.392326 -1.613303 6 6 0 -2.414868 0.032018 0.122867 7 1 0 -2.310906 0.413072 1.119622 8 1 0 -3.149448 0.601515 -0.411823 9 6 0 -2.919448 -1.441303 0.237490 10 1 0 -3.848646 -1.409115 0.772273 11 1 0 -2.187661 -1.986263 0.801211 12 6 0 -3.208051 -2.244523 -1.065304 13 1 0 -3.981273 -2.983226 -1.012448 14 6 0 -2.580207 -2.105103 -2.246207 15 1 0 -1.803230 -1.402707 -2.372101 16 1 0 -2.869834 -2.721860 -3.072405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070557 0.000000 3 H 1.070482 1.851941 0.000000 4 C 1.346862 2.099197 2.099438 0.000000 5 H 2.087899 3.038454 2.408063 1.065078 0.000000 6 C 2.501968 2.684126 3.486061 1.541004 2.276083 7 H 2.588715 2.383890 3.638524 2.114184 3.036420 8 H 3.311896 3.628524 4.195345 2.141778 2.481918 9 C 3.407751 3.429294 4.354909 2.625605 3.243268 10 H 4.279799 4.153968 5.285265 3.503295 4.137686 11 H 3.194587 3.007774 4.104222 2.831328 3.595436 12 C 4.262592 4.556668 5.005113 3.312577 3.490368 13 H 5.276461 5.476658 6.036505 4.363813 4.551493 14 C 4.251865 4.824316 4.755079 3.250461 3.028760 15 H 3.530631 4.271287 3.900546 2.541557 2.112534 16 H 5.249517 5.852960 5.658835 4.271116 3.920342 6 7 8 9 10 6 C 0.000000 7 H 1.072162 0.000000 8 H 1.072300 1.756128 0.000000 9 C 1.561542 2.141771 2.155832 0.000000 10 H 2.134083 2.409494 2.435897 1.072584 0.000000 11 H 2.141315 2.423506 3.015473 1.072508 1.758637 12 C 2.687662 3.555501 2.920686 1.557475 2.117772 13 H 3.582493 4.344040 3.728679 2.251077 2.383410 14 C 3.194861 4.212189 3.318852 2.593158 3.347321 15 H 2.942347 3.968239 3.109968 2.838556 3.751114 16 H 4.242712 5.264342 4.266346 3.549324 4.178866 11 12 13 14 15 11 H 0.000000 12 C 2.142842 0.000000 13 H 2.738674 1.070676 0.000000 14 C 3.074893 1.344678 2.063068 0.000000 15 H 3.249344 2.095208 3.015057 1.054942 0.000000 16 H 4.001420 2.090621 2.355214 1.070924 1.835275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351514 -0.490427 -0.500276 2 1 0 -2.613585 0.387267 -1.054411 3 1 0 -2.893099 -1.400140 -0.658514 4 6 0 -1.343301 -0.450160 0.391869 5 1 0 -1.094079 -1.328331 0.940591 6 6 0 -0.571651 0.863850 0.621271 7 1 0 -1.264695 1.661973 0.441770 8 1 0 -0.235493 0.893118 1.639096 9 6 0 0.658502 1.096130 -0.312101 10 1 0 1.057220 2.060402 -0.063824 11 1 0 0.297535 1.094700 -1.322039 12 6 0 1.860582 0.108629 -0.237456 13 1 0 2.828354 0.513396 -0.451765 14 6 0 1.802423 -1.200385 0.064636 15 1 0 0.883122 -1.670847 0.280170 16 1 0 2.704476 -1.777361 0.081268 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0066541 2.1778703 1.8134696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0854800328 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) = -231.677280076 A.U. after 13 cycles Convg = 0.4969D-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 -0.033339882 0.002527703 -0.029134935 2 1 0.004753633 0.000416429 0.002465470 3 1 0.003915493 -0.000714081 0.003838365 4 6 0.023496090 -0.007988348 0.041736243 5 1 -0.003609040 0.001483413 -0.005139824 6 6 0.011110278 -0.009573743 -0.024208851 7 1 -0.003829261 0.003679689 0.007180721 8 1 -0.007032956 0.006052175 -0.000986979 9 6 0.000309476 -0.003867149 -0.025075997 10 1 -0.004517795 -0.001618764 0.009808222 11 1 0.002505311 -0.006425598 0.008082876 12 6 0.024627596 0.021414333 -0.023290124 13 1 -0.003080087 -0.001658179 0.006215500 14 6 -0.026084642 -0.009466275 0.038031879 15 1 0.008128489 0.005180666 -0.006203461 16 1 0.002647297 0.000557728 -0.003319106 ------------------------------------------------------------------- Cartesian Forces: Max 0.041736243 RMS 0.014644529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033166036 RMS 0.007486796 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= 3.45D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00244 0.01205 0.01218 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03502 Eigenvalues --- 0.03936 0.05307 0.05415 0.09584 0.10099 Eigenvalues --- 0.13023 0.13350 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21975 0.22042 Eigenvalues --- 0.22170 0.28135 0.28495 0.28519 0.36859 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53152 Eigenvalues --- 0.53923 1.786971000.000001000.000001000.00000 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=-1.10106051D-02. Quartic linear search produced a step of -0.01586. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.04943643 RMS(Int)= 0.00136436 Iteration 2 RMS(Cart)= 0.00164542 RMS(Int)= 0.00008723 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00008722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02306 0.00215 -0.00002 0.00547 0.00545 2.02851 R2 2.02292 0.00169 -0.00001 0.00431 0.00429 2.02721 R3 2.54520 -0.03317 0.00025 -0.05876 -0.05851 2.48669 R4 2.01271 0.00510 0.00015 0.01321 0.01336 2.02607 R5 2.91208 -0.01090 -0.00003 -0.03607 -0.03610 2.87598 R6 2.02609 0.00761 -0.00006 0.01937 0.01931 2.04540 R7 2.02635 0.00852 -0.00007 0.02170 0.02163 2.04798 R8 2.95089 -0.00504 -0.00065 -0.01753 -0.01817 2.93271 R9 2.02689 0.00876 -0.00008 0.02228 0.02220 2.04909 R10 2.02675 0.00922 -0.00008 0.02347 0.02340 2.05015 R11 2.94320 -0.01899 -0.00052 -0.06349 -0.06401 2.87919 R12 2.02328 0.00368 -0.00002 0.00937 0.00935 2.03263 R13 2.54107 -0.03257 0.00032 -0.05764 -0.05732 2.48375 R14 1.99355 0.01018 0.00045 0.02654 0.02700 2.02055 R15 2.02375 0.00152 -0.00003 0.00386 0.00383 2.02758 A1 2.09019 -0.00684 0.00007 -0.03908 -0.03901 2.05118 A2 2.09624 0.00306 -0.00003 0.01748 0.01745 2.11369 A3 2.09675 0.00378 -0.00004 0.02160 0.02156 2.11831 A4 2.08492 -0.00218 0.00015 -0.00323 -0.00308 2.08183 A5 2.09317 0.01213 0.00002 0.05145 0.05146 2.14463 A6 2.10504 -0.00995 -0.00017 -0.04830 -0.04847 2.05657 A7 1.86100 0.00202 0.00079 0.00917 0.00979 1.87079 A8 1.89817 0.00292 0.00020 0.03149 0.03162 1.92979 A9 2.01788 -0.00332 -0.00170 -0.01103 -0.01282 2.00506 A10 1.91903 -0.00247 -0.00013 -0.03012 -0.03029 1.88874 A11 1.87383 -0.00064 0.00058 -0.01565 -0.01509 1.85874 A12 1.89266 0.00131 0.00029 0.01304 0.01326 1.90592 A13 1.86316 0.00176 0.00075 0.00467 0.00552 1.86868 A14 1.87289 0.00394 0.00060 0.02683 0.02764 1.90053 A15 2.07723 -0.00762 -0.00264 -0.02918 -0.03166 2.04557 A16 1.92227 -0.00427 -0.00018 -0.04507 -0.04522 1.87705 A17 1.84628 0.00321 0.00102 0.01677 0.01778 1.86406 A18 1.87974 0.00265 0.00049 0.02061 0.02131 1.90105 A19 2.03571 -0.00930 0.00093 -0.04714 -0.04626 1.98945 A20 2.20758 0.00633 -0.00180 0.02407 0.02223 2.22980 A21 2.03990 0.00297 0.00086 0.02300 0.02381 2.06371 A22 2.11498 0.00433 -0.00033 0.02418 0.02383 2.13881 A23 2.08465 0.00185 0.00015 0.01088 0.01102 2.09566 A24 2.08354 -0.00619 0.00017 -0.03513 -0.03498 2.04856 D1 3.13697 -0.00057 0.00007 -0.01573 -0.01571 3.12126 D2 0.00653 -0.00033 -0.00010 -0.00783 -0.00788 -0.00136 D3 -0.00556 -0.00041 0.00009 -0.01148 -0.01144 -0.01700 D4 -3.13600 -0.00017 -0.00009 -0.00358 -0.00362 -3.13962 D5 0.53283 -0.00043 -0.00015 -0.00542 -0.00557 0.52726 D6 2.60145 -0.00070 0.00026 -0.01939 -0.01910 2.58235 D7 -1.54842 0.00096 -0.00035 0.01456 0.01430 -1.53412 D8 -2.59749 -0.00023 -0.00033 0.00227 0.00187 -2.59562 D9 -0.52886 -0.00051 0.00008 -0.01170 -0.01166 -0.54052 D10 1.60445 0.00115 -0.00053 0.02225 0.02174 1.62619 D11 3.09691 -0.00273 0.00071 -0.10126 -0.10053 2.99638 D12 1.03638 -0.00066 0.00017 -0.06482 -0.06462 0.97176 D13 -1.10133 -0.00211 0.00086 -0.09458 -0.09362 -1.19495 D14 1.02272 -0.00278 0.00039 -0.09480 -0.09450 0.92822 D15 -1.03781 -0.00071 -0.00015 -0.05836 -0.05859 -1.09639 D16 3.10766 -0.00216 0.00054 -0.08812 -0.08758 3.02008 D17 -1.05003 -0.00021 0.00004 -0.05753 -0.05751 -1.10754 D18 -3.11056 0.00186 -0.00049 -0.02109 -0.02160 -3.13216 D19 1.03491 0.00042 0.00019 -0.05085 -0.05059 0.98431 D20 -2.60166 0.00031 -0.00026 -0.01188 -0.01199 -2.61366 D21 0.54405 0.00077 -0.00032 0.00775 0.00730 0.55135 D22 -0.50809 0.00027 -0.00025 -0.01112 -0.01127 -0.51936 D23 2.63763 0.00074 -0.00031 0.00852 0.00802 2.64565 D24 1.54721 -0.00175 0.00037 -0.04469 -0.04414 1.50307 D25 -1.59026 -0.00128 0.00031 -0.02506 -0.02484 -1.61510 D26 0.00380 -0.00013 -0.00006 -0.00738 -0.00764 -0.00384 D27 3.13908 -0.00065 0.00004 -0.02039 -0.02054 3.11854 D28 -3.13366 0.00037 -0.00013 0.01244 0.01252 -3.12114 D29 0.00162 -0.00016 -0.00003 -0.00057 -0.00039 0.00123 Item Value Threshold Converged? Maximum Force 0.033166 0.000450 NO RMS Force 0.007487 0.000300 NO Maximum Displacement 0.139731 0.001800 NO RMS Displacement 0.049388 0.001200 NO Predicted change in Energy=-6.252361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073628 0.171635 0.183908 2 1 0 0.041777 0.042536 1.249082 3 1 0 1.036932 0.293837 -0.272066 4 6 0 -1.029895 0.182855 -0.532820 5 1 0 -0.965410 0.332682 -1.592487 6 6 0 -2.413633 0.015230 0.078209 7 1 0 -2.372374 0.422695 1.080114 8 1 0 -3.149437 0.576506 -0.485765 9 6 0 -2.891337 -1.454568 0.219512 10 1 0 -3.809629 -1.436728 0.795879 11 1 0 -2.156084 -2.009331 0.792774 12 6 0 -3.192627 -2.215603 -1.065563 13 1 0 -3.956562 -2.965527 -0.960781 14 6 0 -2.618676 -2.072214 -2.239242 15 1 0 -1.839567 -1.361474 -2.415551 16 1 0 -2.915464 -2.693225 -3.062337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073441 0.000000 3 H 1.072753 1.835041 0.000000 4 C 1.315898 2.084069 2.086165 0.000000 5 H 2.064246 3.028716 2.398832 1.072147 0.000000 6 C 2.494415 2.720428 3.479471 1.521902 2.233686 7 H 2.617087 2.449734 3.669927 2.112186 3.021663 8 H 3.316705 3.671330 4.201339 2.156301 2.460540 9 C 3.381837 3.450288 4.327802 2.590777 3.191676 10 H 4.247473 4.150535 5.255903 3.480720 4.113962 11 H 3.177884 3.041211 4.078458 2.798425 3.548548 12 C 4.234206 4.573635 4.981576 3.273198 3.425186 13 H 5.233978 5.469794 6.002730 4.319820 4.497135 14 C 4.260870 4.870172 4.778227 3.243677 2.989165 15 H 3.573223 4.352038 3.950801 2.566164 2.076475 16 H 5.261198 5.900678 5.685912 4.269153 3.888353 6 7 8 9 10 6 C 0.000000 7 H 1.082379 0.000000 8 H 1.083746 1.754839 0.000000 9 C 1.551926 2.129337 2.165478 0.000000 10 H 2.138232 2.367265 2.476202 1.084332 0.000000 11 H 2.162355 2.458474 3.050896 1.084891 1.749884 12 C 2.625197 3.498194 2.852000 1.523603 2.110048 13 H 3.513551 4.260863 3.663754 2.193352 2.333382 14 C 3.125707 4.159731 3.220575 2.549765 3.321772 15 H 2.905806 3.960659 3.032425 2.838740 3.768301 16 H 4.177391 5.211891 4.169486 3.507904 4.155015 11 12 13 14 15 11 H 0.000000 12 C 2.137845 0.000000 13 H 2.689049 1.075622 0.000000 14 C 3.067746 1.314345 2.054850 0.000000 15 H 3.288351 2.093508 3.028367 1.069227 0.000000 16 H 3.988264 2.071727 2.361053 1.072951 1.830150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359049 -0.458928 -0.481705 2 1 0 -2.669894 0.431779 -0.993849 3 1 0 -2.910808 -1.358833 -0.672844 4 6 0 -1.340945 -0.443621 0.351853 5 1 0 -1.067295 -1.346054 0.861981 6 6 0 -0.536271 0.813231 0.650194 7 1 0 -1.207664 1.655566 0.544146 8 1 0 -0.170404 0.797921 1.670199 9 6 0 0.651619 1.072307 -0.314312 10 1 0 1.038617 2.058872 -0.084750 11 1 0 0.278448 1.096167 -1.332723 12 6 0 1.830034 0.109225 -0.242352 13 1 0 2.775637 0.555653 -0.494343 14 6 0 1.807008 -1.169539 0.060526 15 1 0 0.903383 -1.686941 0.303435 16 1 0 2.715608 -1.740171 0.053526 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2478769 2.1921850 1.8442390 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 220.0164892625 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) = -231.683645370 A.U. after 11 cycles Convg = 0.5728D-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 -0.000871087 0.000277585 -0.002332001 2 1 0.002399548 0.000080800 0.001167422 3 1 0.001144277 -0.000387434 0.001751604 4 6 -0.002896022 -0.000200612 0.003765261 5 1 -0.000969906 0.000251790 -0.000820597 6 6 0.004379482 -0.001853501 -0.002221870 7 1 -0.002306335 0.002416207 0.001213101 8 1 0.000410816 -0.000317026 -0.000348377 9 6 -0.002393374 -0.000417819 -0.006969162 10 1 0.000463917 -0.000474758 0.002787130 11 1 0.000245866 -0.000204074 0.000938440 12 6 0.000885981 0.002558416 0.005041631 13 1 -0.000351535 -0.000926598 0.000448566 14 6 -0.000820361 -0.000765102 0.000068464 15 1 -0.000633190 -0.001115438 -0.002501482 16 1 0.001311922 0.001077565 -0.001988129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969162 RMS 0.002022675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004197226 RMS 0.001468096 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= 1.02D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00232 0.00237 0.00249 0.01236 0.01265 Eigenvalues --- 0.02679 0.02681 0.02682 0.02690 0.03560 Eigenvalues --- 0.04098 0.05311 0.05368 0.09502 0.09921 Eigenvalues --- 0.12999 0.13256 0.14528 0.15999 0.16000 Eigenvalues --- 0.16000 0.16045 0.16169 0.20945 0.22012 Eigenvalues --- 0.22168 0.27647 0.28355 0.28549 0.36682 Eigenvalues --- 0.36891 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37431 0.53896 Eigenvalues --- 0.59794 1.786961000.000001000.000001000.00000 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=-2.13563307D-03. Quartic linear search produced a step of 0.12333. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.11820961 RMS(Int)= 0.00441811 Iteration 2 RMS(Cart)= 0.00641250 RMS(Int)= 0.00002976 Iteration 3 RMS(Cart)= 0.00001332 RMS(Int)= 0.00002778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 0.00108 0.00067 0.00209 0.00276 2.03127 R2 2.02721 0.00024 0.00053 0.00030 0.00083 2.02804 R3 2.48669 0.00256 -0.00722 0.00721 -0.00001 2.48668 R4 2.02607 0.00079 0.00165 0.00249 0.00414 2.03020 R5 2.87598 -0.00250 -0.00445 -0.00638 -0.01083 2.86515 R6 2.04540 0.00194 0.00238 0.00325 0.00563 2.05103 R7 2.04798 -0.00026 0.00267 -0.00170 0.00097 2.04895 R8 2.93271 0.00045 -0.00224 -0.00345 -0.00570 2.92702 R9 2.04909 0.00108 0.00274 0.00117 0.00391 2.05300 R10 2.05015 0.00077 0.00289 0.00047 0.00335 2.05350 R11 2.87919 -0.00139 -0.00789 -0.00643 -0.01433 2.86486 R12 2.03263 0.00094 0.00115 0.00165 0.00281 2.03544 R13 2.48375 0.00380 -0.00707 0.00952 0.00245 2.48621 R14 2.02055 -0.00079 0.00333 0.00096 0.00429 2.02484 R15 2.02758 0.00054 0.00047 0.00087 0.00134 2.02892 A1 2.05118 -0.00307 -0.00481 -0.01365 -0.01847 2.03271 A2 2.11369 0.00188 0.00215 0.00871 0.01086 2.12455 A3 2.11831 0.00119 0.00266 0.00496 0.00761 2.12592 A4 2.08183 -0.00034 -0.00038 0.00177 0.00136 2.08319 A5 2.14463 0.00273 0.00635 0.00878 0.01510 2.15974 A6 2.05657 -0.00238 -0.00598 -0.01032 -0.01633 2.04024 A7 1.87079 -0.00007 0.00121 0.01352 0.01475 1.88554 A8 1.92979 0.00018 0.00390 -0.00267 0.00114 1.93092 A9 2.00506 0.00052 -0.00158 -0.01146 -0.01308 1.99197 A10 1.88874 -0.00068 -0.00374 -0.00759 -0.01131 1.87743 A11 1.85874 0.00049 -0.00186 0.01459 0.01278 1.87152 A12 1.90592 -0.00051 0.00164 -0.00534 -0.00376 1.90216 A13 1.86868 -0.00051 0.00068 0.00796 0.00868 1.87736 A14 1.90053 -0.00174 0.00341 -0.00628 -0.00284 1.89769 A15 2.04557 0.00340 -0.00390 -0.00733 -0.01120 2.03437 A16 1.87705 -0.00045 -0.00558 -0.01082 -0.01641 1.86064 A17 1.86406 -0.00091 0.00219 0.01080 0.01301 1.87707 A18 1.90105 -0.00004 0.00263 0.00532 0.00794 1.90898 A19 1.98945 -0.00235 -0.00570 0.00078 -0.00496 1.98449 A20 2.22980 0.00420 0.00274 -0.00092 0.00178 2.23158 A21 2.06371 -0.00184 0.00294 0.00047 0.00337 2.06708 A22 2.13881 0.00190 0.00294 0.00572 0.00861 2.14742 A23 2.09566 0.00163 0.00136 0.00953 0.01084 2.10650 A24 2.04856 -0.00352 -0.00431 -0.01493 -0.01929 2.02926 D1 3.12126 -0.00001 -0.00194 0.00636 0.00445 3.12571 D2 -0.00136 -0.00008 -0.00097 -0.00813 -0.00914 -0.01049 D3 -0.01700 -0.00019 -0.00141 0.00151 0.00013 -0.01687 D4 -3.13962 -0.00025 -0.00045 -0.01298 -0.01346 3.13010 D5 0.52726 0.00068 -0.00069 0.00526 0.00453 0.53179 D6 2.58235 -0.00008 -0.00236 0.00263 0.00025 2.58261 D7 -1.53412 -0.00021 0.00176 -0.01552 -0.01376 -1.54788 D8 -2.59562 0.00059 0.00023 -0.00915 -0.00892 -2.60454 D9 -0.54052 -0.00016 -0.00144 -0.01178 -0.01320 -0.55372 D10 1.62619 -0.00029 0.00268 -0.02994 -0.02721 1.59897 D11 2.99638 -0.00165 -0.01240 -0.11473 -0.12716 2.86922 D12 0.97176 0.00004 -0.00797 -0.10307 -0.11105 0.86071 D13 -1.19495 -0.00101 -0.01155 -0.09935 -0.11093 -1.30588 D14 0.92822 -0.00221 -0.01165 -0.13493 -0.14659 0.78163 D15 -1.09639 -0.00052 -0.00723 -0.12327 -0.13049 -1.22688 D16 3.02008 -0.00157 -0.01080 -0.11955 -0.13036 2.88972 D17 -1.10754 -0.00142 -0.00709 -0.13117 -0.13824 -1.24578 D18 -3.13216 0.00026 -0.00266 -0.11951 -0.12213 3.02889 D19 0.98431 -0.00079 -0.00624 -0.11579 -0.12201 0.86230 D20 -2.61366 -0.00057 -0.00148 -0.08941 -0.09088 -2.70454 D21 0.55135 -0.00077 0.00090 -0.10624 -0.10534 0.44601 D22 -0.51936 0.00027 -0.00139 -0.07553 -0.07694 -0.59630 D23 2.64565 0.00007 0.00099 -0.09236 -0.09140 2.55425 D24 1.50307 -0.00076 -0.00544 -0.07982 -0.08523 1.41784 D25 -1.61510 -0.00096 -0.00306 -0.09665 -0.09969 -1.71480 D26 -0.00384 -0.00017 -0.00094 -0.00199 -0.00294 -0.00677 D27 3.11854 0.00042 -0.00253 0.01861 0.01607 3.13460 D28 -3.12114 -0.00038 0.00154 -0.01945 -0.01790 -3.13904 D29 0.00123 0.00021 -0.00005 0.00115 0.00111 0.00233 Item Value Threshold Converged? Maximum Force 0.004197 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.395386 0.001800 NO RMS Displacement 0.118651 0.001200 NO Predicted change in Energy=-1.345281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087454 0.200744 0.269884 2 1 0 0.011491 0.154506 1.341103 3 1 0 1.076565 0.294377 -0.135862 4 6 0 -0.976499 0.144346 -0.502385 5 1 0 -0.857734 0.208743 -1.568194 6 6 0 -2.391360 -0.002094 0.022500 7 1 0 -2.439510 0.474741 0.996313 8 1 0 -3.094404 0.507730 -0.626673 9 6 0 -2.849444 -1.470128 0.207327 10 1 0 -3.737634 -1.460146 0.832859 11 1 0 -2.084800 -2.007023 0.762218 12 6 0 -3.187917 -2.238653 -1.054863 13 1 0 -3.876806 -3.051170 -0.895468 14 6 0 -2.737354 -2.029185 -2.273072 15 1 0 -2.048796 -1.244474 -2.514374 16 1 0 -3.051607 -2.653008 -3.088448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074904 0.000000 3 H 1.073191 1.826301 0.000000 4 C 1.315894 2.091573 2.090914 0.000000 5 H 2.066876 3.036858 2.408405 1.074337 0.000000 6 C 2.499372 2.745347 3.484175 1.516173 2.219633 7 H 2.643543 2.495763 3.698261 2.120297 3.024809 8 H 3.319981 3.693710 4.205163 2.152444 2.445108 9 C 3.379511 3.479919 4.317963 2.572575 3.152458 10 H 4.207944 4.113557 5.214718 3.461378 4.104153 11 H 3.136131 3.066227 4.012134 2.730557 3.441821 12 C 4.293445 4.658763 5.044463 3.297618 3.418042 13 H 5.258169 5.513389 6.025410 4.333314 4.493817 14 C 4.406671 5.038544 4.951019 3.310616 3.006351 15 H 3.795302 4.589840 4.218206 2.669596 2.103741 16 H 5.410729 6.073353 5.869126 4.338084 3.913293 6 7 8 9 10 6 C 0.000000 7 H 1.085359 0.000000 8 H 1.084259 1.750446 0.000000 9 C 1.548911 2.138472 2.160436 0.000000 10 H 2.143607 2.335730 2.533084 1.086403 0.000000 11 H 2.158913 2.517891 3.045046 1.086665 1.742391 12 C 2.607184 3.482807 2.781134 1.516020 2.114652 13 H 3.513699 4.251671 3.653789 2.184335 2.353261 14 C 3.081957 4.128830 3.045333 2.545091 3.312276 15 H 2.845451 3.928522 2.779736 2.845982 3.755350 16 H 4.140201 5.180999 4.006548 3.507450 4.155743 11 12 13 14 15 11 H 0.000000 12 C 2.138295 0.000000 13 H 2.655080 1.077107 0.000000 14 C 3.104723 1.315643 2.059271 0.000000 15 H 3.364347 2.101466 3.037536 1.071499 0.000000 16 H 4.022392 2.079841 2.376689 1.073660 1.821855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423987 -0.392958 -0.472893 2 1 0 -2.779890 0.556346 -0.830069 3 1 0 -2.988841 -1.256857 -0.766757 4 6 0 -1.351715 -0.489853 0.283692 5 1 0 -1.038201 -1.456731 0.631625 6 6 0 -0.513522 0.698472 0.712756 7 1 0 -1.167671 1.561232 0.788508 8 1 0 -0.082086 0.527820 1.692735 9 6 0 0.618046 1.066323 -0.278893 10 1 0 0.961661 2.065968 -0.028081 11 1 0 0.199568 1.123846 -1.280097 12 6 0 1.830357 0.156132 -0.291987 13 1 0 2.729557 0.637592 -0.638099 14 6 0 1.891711 -1.112022 0.052888 15 1 0 1.043011 -1.663485 0.404606 16 1 0 2.817550 -1.652292 -0.007751 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5785803 2.1117921 1.8188588 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 219.8258541881 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) = -231.685221344 A.U. after 11 cycles Convg = 0.9522D-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 0.000244109 -0.000033921 -0.000019817 2 1 0.000429197 0.000162114 0.000236944 3 1 0.000166212 0.000002922 0.000295107 4 6 -0.001232912 0.000177542 -0.000582951 5 1 0.000638964 -0.000257850 0.000644047 6 6 0.001629567 0.001091021 0.001537160 7 1 -0.000599764 0.000462786 -0.000391075 8 1 0.000701081 -0.000206256 -0.000362997 9 6 -0.001323484 0.000418819 -0.001120211 10 1 0.000049915 -0.000263404 0.000005914 11 1 -0.000081974 -0.000248943 -0.000455022 12 6 0.000137050 -0.000559426 0.002194651 13 1 0.000956555 -0.000848143 -0.000469714 14 6 -0.001052176 0.000821771 -0.000688558 15 1 -0.001193507 -0.001062873 -0.000385010 16 1 0.000531169 0.000343843 -0.000438466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194651 RMS 0.000748736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003193148 RMS 0.000812312 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= 1.17D+00 RLast= 4.49D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00048 0.00237 0.00433 0.01245 0.01266 Eigenvalues --- 0.02663 0.02681 0.02684 0.02728 0.03582 Eigenvalues --- 0.04163 0.05302 0.05856 0.09414 0.09997 Eigenvalues --- 0.12882 0.13017 0.15663 0.16000 0.16000 Eigenvalues --- 0.16023 0.16112 0.17589 0.21106 0.22010 Eigenvalues --- 0.23860 0.28201 0.28465 0.29952 0.36843 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37426 0.38370 0.53957 Eigenvalues --- 0.62264 1.777221000.000001000.000001000.00000 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=-1.81333327D-03. Quartic linear search produced a step of 1.03975. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.21453201 RMS(Int)= 0.04055326 Iteration 2 RMS(Cart)= 0.07128789 RMS(Int)= 0.00272528 Iteration 3 RMS(Cart)= 0.00392866 RMS(Int)= 0.00010362 Iteration 4 RMS(Cart)= 0.00000914 RMS(Int)= 0.00010347 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03127 0.00020 0.00287 0.00239 0.00526 2.03654 R2 2.02804 0.00004 0.00086 0.00092 0.00178 2.02982 R3 2.48668 0.00099 -0.00001 -0.00396 -0.00397 2.48271 R4 2.03020 -0.00058 0.00430 0.00078 0.00508 2.03528 R5 2.86515 0.00004 -0.01126 -0.00779 -0.01905 2.84611 R6 2.05103 -0.00012 0.00585 0.00408 0.00993 2.06096 R7 2.04895 -0.00033 0.00101 0.00153 0.00254 2.05149 R8 2.92702 0.00175 -0.00592 0.00460 -0.00133 2.92569 R9 2.05300 -0.00004 0.00407 0.00384 0.00791 2.06091 R10 2.05350 -0.00017 0.00349 0.00330 0.00678 2.06028 R11 2.86486 0.00062 -0.01490 -0.00809 -0.02299 2.84188 R12 2.03544 -0.00004 0.00292 0.00203 0.00494 2.04038 R13 2.48621 0.00083 0.00255 -0.00331 -0.00076 2.48545 R14 2.02484 -0.00146 0.00446 -0.00163 0.00283 2.02767 R15 2.02892 -0.00002 0.00139 0.00096 0.00236 2.03128 A1 2.03271 -0.00054 -0.01920 -0.01533 -0.03453 1.99818 A2 2.12455 0.00039 0.01129 0.00906 0.02035 2.14490 A3 2.12592 0.00015 0.00791 0.00627 0.01418 2.14011 A4 2.08319 -0.00062 0.00142 -0.00439 -0.00310 2.08009 A5 2.15974 -0.00016 0.01570 0.01036 0.02593 2.18567 A6 2.04024 0.00078 -0.01698 -0.00591 -0.02301 2.01723 A7 1.88554 -0.00028 0.01534 0.00406 0.01950 1.90505 A8 1.93092 0.00022 0.00118 0.00123 0.00212 1.93305 A9 1.99197 -0.00033 -0.01360 -0.00562 -0.01931 1.97266 A10 1.87743 -0.00015 -0.01176 -0.00601 -0.01769 1.85973 A11 1.87152 0.00051 0.01328 0.00918 0.02260 1.89412 A12 1.90216 0.00004 -0.00391 -0.00265 -0.00670 1.89546 A13 1.87736 0.00027 0.00903 0.01311 0.02201 1.89937 A14 1.89769 -0.00163 -0.00295 -0.01413 -0.01701 1.88069 A15 2.03437 0.00319 -0.01165 0.01426 0.00246 2.03683 A16 1.86064 0.00038 -0.01706 -0.00889 -0.02583 1.83481 A17 1.87707 -0.00176 0.01353 -0.00244 0.01083 1.88790 A18 1.90898 -0.00063 0.00825 -0.00339 0.00483 1.91382 A19 1.98449 -0.00016 -0.00516 -0.00767 -0.01299 1.97150 A20 2.23158 0.00170 0.00185 0.01535 0.01704 2.24863 A21 2.06708 -0.00154 0.00350 -0.00756 -0.00422 2.06286 A22 2.14742 0.00041 0.00895 0.00907 0.01783 2.16525 A23 2.10650 0.00057 0.01127 0.00950 0.02058 2.12708 A24 2.02926 -0.00098 -0.02006 -0.01857 -0.03882 1.99044 D1 3.12571 -0.00008 0.00463 -0.00006 0.00468 3.13039 D2 -0.01049 -0.00015 -0.00950 -0.01333 -0.02295 -0.03344 D3 -0.01687 0.00003 0.00013 0.00399 0.00424 -0.01263 D4 3.13010 -0.00003 -0.01400 -0.00928 -0.02339 3.10671 D5 0.53179 0.00003 0.00471 -0.04780 -0.04319 0.48860 D6 2.58261 -0.00019 0.00026 -0.05194 -0.05177 2.53084 D7 -1.54788 -0.00021 -0.01431 -0.05868 -0.07304 -1.62092 D8 -2.60454 -0.00003 -0.00927 -0.06077 -0.06998 -2.67452 D9 -0.55372 -0.00025 -0.01372 -0.06491 -0.07856 -0.63228 D10 1.59897 -0.00027 -0.02829 -0.07165 -0.09983 1.49914 D11 2.86922 -0.00083 -0.13221 -0.06346 -0.19586 2.67336 D12 0.86071 -0.00059 -0.11546 -0.05270 -0.16820 0.69251 D13 -1.30588 -0.00078 -0.11534 -0.04703 -0.16242 -1.46830 D14 0.78163 -0.00063 -0.15242 -0.07146 -0.22398 0.55765 D15 -1.22688 -0.00039 -0.13567 -0.06071 -0.19633 -1.42321 D16 2.88972 -0.00058 -0.13554 -0.05504 -0.19054 2.69917 D17 -1.24578 -0.00075 -0.14373 -0.06795 -0.21169 -1.45747 D18 3.02889 -0.00051 -0.12699 -0.05720 -0.18404 2.84486 D19 0.86230 -0.00070 -0.12686 -0.05153 -0.17825 0.68405 D20 -2.70454 -0.00140 -0.09450 -0.22835 -0.32292 -3.02746 D21 0.44601 -0.00157 -0.10953 -0.24467 -0.35420 0.09180 D22 -0.59630 -0.00027 -0.08000 -0.20368 -0.28370 -0.88000 D23 2.55425 -0.00045 -0.09503 -0.22000 -0.31498 2.23926 D24 1.41784 -0.00110 -0.08862 -0.21723 -0.30586 1.11198 D25 -1.71480 -0.00127 -0.10365 -0.23355 -0.33714 -2.05194 D26 -0.00677 -0.00018 -0.00305 -0.00695 -0.00995 -0.01673 D27 3.13460 -0.00001 0.01670 0.00617 0.02293 -3.12566 D28 -3.13904 -0.00037 -0.01861 -0.02395 -0.04260 3.10154 D29 0.00233 -0.00019 0.00115 -0.01082 -0.00972 -0.00739 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 1.157985 0.001800 NO RMS Displacement 0.271280 0.001200 NO Predicted change in Energy=-2.967062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117233 0.270441 0.450106 2 1 0 -0.065320 0.415756 1.502234 3 1 0 1.153545 0.302675 0.169426 4 6 0 -0.846208 0.068661 -0.420019 5 1 0 -0.596394 -0.059195 -1.459840 6 6 0 -2.311569 -0.030033 -0.086407 7 1 0 -2.513879 0.553130 0.812723 8 1 0 -2.916246 0.401908 -0.877814 9 6 0 -2.780912 -1.485454 0.155295 10 1 0 -3.642507 -1.470957 0.823745 11 1 0 -1.997204 -1.999337 0.712413 12 6 0 -3.145679 -2.288894 -1.062495 13 1 0 -3.569554 -3.251937 -0.820255 14 6 0 -3.035213 -1.959961 -2.331141 15 1 0 -2.661576 -1.015341 -2.676697 16 1 0 -3.346876 -2.622156 -3.118410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077689 0.000000 3 H 1.074134 1.809640 0.000000 4 C 1.313793 2.103644 2.097909 0.000000 5 H 2.065386 3.046556 2.418211 1.077025 0.000000 6 C 2.505436 2.787138 3.490438 1.506094 2.197498 7 H 2.670984 2.547496 3.731830 2.129669 3.035826 8 H 3.314008 3.713838 4.203541 2.146086 2.435792 9 C 3.401371 3.578168 4.321754 2.547418 3.068387 10 H 4.160254 4.100768 5.155193 3.425881 4.060374 11 H 3.113124 3.191969 3.939709 2.623702 3.231889 12 C 4.414153 4.835450 5.168867 3.355355 3.410029 13 H 5.254841 5.579031 5.993530 4.313140 4.409348 14 C 4.758986 5.399913 5.377551 3.543930 3.212463 15 H 4.376290 5.123675 4.938900 3.092445 2.580684 16 H 5.753388 6.430231 6.294306 4.557977 4.109109 6 7 8 9 10 6 C 0.000000 7 H 1.090616 0.000000 8 H 1.085602 1.744329 0.000000 9 C 1.548210 2.158550 2.155867 0.000000 10 H 2.162414 2.317509 2.632561 1.090587 0.000000 11 H 2.148278 2.606166 3.023150 1.090255 1.731648 12 C 2.598258 3.463050 2.706873 1.503857 2.115127 13 H 3.535778 4.273125 3.712237 2.166591 2.424861 14 C 3.047477 4.058485 2.775741 2.544051 3.249806 15 H 2.793375 3.828573 2.304220 2.873226 3.663729 16 H 4.121166 5.121536 3.788228 3.511346 4.117432 11 12 13 14 15 11 H 0.000000 12 C 2.133808 0.000000 13 H 2.527917 1.079723 0.000000 14 C 3.215935 1.315242 2.058519 0.000000 15 H 3.591059 2.112331 3.045188 1.072997 0.000000 16 H 4.109102 2.092446 2.393267 1.074908 1.801833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565901 -0.268175 -0.426126 2 1 0 -2.994099 0.720358 -0.396762 3 1 0 -3.168879 -0.999739 -0.931096 4 6 0 -1.401623 -0.557601 0.109357 5 1 0 -1.035035 -1.568810 0.054102 6 6 0 -0.490167 0.428109 0.791957 7 1 0 -1.088831 1.236321 1.213664 8 1 0 0.028189 -0.039216 1.623490 9 6 0 0.561925 1.042196 -0.163529 10 1 0 0.845302 2.026518 0.210887 11 1 0 0.072728 1.231373 -1.119329 12 6 0 1.818023 0.246055 -0.387050 13 1 0 2.555054 0.777177 -0.970572 14 6 0 2.118962 -0.958764 0.046203 15 1 0 1.473050 -1.554761 0.661757 16 1 0 3.065208 -1.420135 -0.171015 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4582782 1.9209640 1.7362320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7474604996 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) = -231.686498978 A.U. after 13 cycles Convg = 0.4640D-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 0.003764417 0.001784051 0.007035108 2 1 -0.002760318 -0.000492086 -0.001869280 3 1 -0.001115817 -0.000126802 -0.002728208 4 6 0.001001220 -0.001733983 -0.008952239 5 1 0.000978695 -0.001319744 0.001163717 6 6 -0.006559125 0.005953513 0.005176132 7 1 0.001560624 -0.003331368 -0.002262772 8 1 0.001745079 0.001004972 0.000670207 9 6 0.003007087 0.002553283 0.009143871 10 1 -0.000186365 0.000709233 -0.003490311 11 1 -0.001789594 -0.000929123 -0.002970302 12 6 -0.002518490 -0.006803375 -0.000814175 13 1 0.002281566 0.000227093 -0.001454377 14 6 -0.001404745 0.003307123 -0.004514624 15 1 0.002159696 0.000850507 0.003173295 16 1 -0.000163931 -0.001653293 0.002693959 ------------------------------------------------------------------- Cartesian Forces: Max 0.009143871 RMS 0.003378057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006165255 RMS 0.001969932 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= 4.31D-01 RLast= 9.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00214 0.00384 0.00402 0.01256 0.01321 Eigenvalues --- 0.02678 0.02682 0.02718 0.02793 0.03468 Eigenvalues --- 0.04171 0.05280 0.05853 0.09263 0.09997 Eigenvalues --- 0.12882 0.13308 0.15755 0.16000 0.16001 Eigenvalues --- 0.16018 0.16090 0.17879 0.20869 0.22002 Eigenvalues --- 0.24210 0.28173 0.28506 0.30642 0.36915 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37396 0.39174 0.54018 Eigenvalues --- 0.62020 1.781631000.000001000.000001000.00000 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=-8.81044750D-04. Quartic linear search produced a step of -0.22784. Iteration 1 RMS(Cart)= 0.05010997 RMS(Int)= 0.00115304 Iteration 2 RMS(Cart)= 0.00148403 RMS(Int)= 0.00006872 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03654 -0.00142 -0.00120 -0.00108 -0.00228 2.03426 R2 2.02982 -0.00037 -0.00041 -0.00029 -0.00069 2.02913 R3 2.48271 0.00171 0.00090 0.00367 0.00457 2.48728 R4 2.03528 -0.00074 -0.00116 -0.00014 -0.00130 2.03398 R5 2.84611 0.00288 0.00434 0.00183 0.00617 2.85228 R6 2.06096 -0.00394 -0.00226 -0.00400 -0.00626 2.05470 R7 2.05149 -0.00106 -0.00058 -0.00187 -0.00245 2.04904 R8 2.92569 0.00149 0.00030 0.00562 0.00593 2.93162 R9 2.06091 -0.00198 -0.00180 -0.00165 -0.00345 2.05746 R10 2.06028 -0.00237 -0.00155 -0.00282 -0.00437 2.05592 R11 2.84188 0.00283 0.00524 0.00570 0.01093 2.85281 R12 2.04038 -0.00142 -0.00113 -0.00106 -0.00218 2.03820 R13 2.48545 -0.00063 0.00017 0.00181 0.00198 2.48743 R14 2.02767 0.00048 -0.00064 -0.00084 -0.00148 2.02619 R15 2.03128 -0.00091 -0.00054 -0.00072 -0.00126 2.03002 A1 1.99818 0.00404 0.00787 0.00687 0.01474 2.01292 A2 2.14490 -0.00218 -0.00464 -0.00311 -0.00775 2.13715 A3 2.14011 -0.00186 -0.00323 -0.00376 -0.00699 2.13312 A4 2.08009 0.00098 0.00071 0.00257 0.00329 2.08338 A5 2.18567 -0.00407 -0.00591 -0.00531 -0.01121 2.17446 A6 2.01723 0.00308 0.00524 0.00276 0.00802 2.02525 A7 1.90505 0.00171 -0.00444 0.00636 0.00190 1.90695 A8 1.93305 -0.00092 -0.00048 -0.01072 -0.01116 1.92188 A9 1.97266 -0.00303 0.00440 0.00155 0.00596 1.97863 A10 1.85973 -0.00007 0.00403 -0.00313 0.00088 1.86062 A11 1.89412 0.00039 -0.00515 0.00156 -0.00361 1.89051 A12 1.89546 0.00211 0.00153 0.00429 0.00586 1.90132 A13 1.89937 0.00073 -0.00501 -0.00363 -0.00859 1.89078 A14 1.88069 0.00269 0.00387 0.00792 0.01181 1.89249 A15 2.03683 -0.00305 -0.00056 0.00789 0.00737 2.04420 A16 1.83481 0.00066 0.00589 0.00254 0.00838 1.84319 A17 1.88790 0.00095 -0.00247 -0.00315 -0.00556 1.88233 A18 1.91382 -0.00161 -0.00110 -0.01198 -0.01313 1.90069 A19 1.97150 0.00424 0.00296 0.00323 0.00596 1.97745 A20 2.24863 -0.00617 -0.00388 -0.00128 -0.00540 2.24323 A21 2.06286 0.00194 0.00096 -0.00128 -0.00055 2.06231 A22 2.16525 -0.00275 -0.00406 -0.00348 -0.00774 2.15751 A23 2.12708 -0.00165 -0.00469 -0.00312 -0.00801 2.11908 A24 1.99044 0.00444 0.00885 0.00748 0.01612 2.00657 D1 3.13039 0.00006 -0.00107 0.00026 -0.00082 3.12957 D2 -0.03344 -0.00004 0.00523 0.00111 0.00635 -0.02709 D3 -0.01263 0.00036 -0.00097 0.00237 0.00140 -0.01124 D4 3.10671 0.00026 0.00533 0.00323 0.00857 3.11529 D5 0.48860 -0.00094 0.00984 -0.10647 -0.09662 0.39199 D6 2.53084 -0.00053 0.01179 -0.11270 -0.10089 2.42995 D7 -1.62092 -0.00064 0.01664 -0.11395 -0.09732 -1.71823 D8 -2.67452 -0.00106 0.01594 -0.10564 -0.08970 -2.76422 D9 -0.63228 -0.00065 0.01790 -0.11187 -0.09397 -0.72625 D10 1.49914 -0.00075 0.02275 -0.11311 -0.09040 1.40874 D11 2.67336 0.00243 0.04462 -0.02548 0.01916 2.69253 D12 0.69251 -0.00008 0.03832 -0.03069 0.00766 0.70017 D13 -1.46830 0.00206 0.03701 -0.02691 0.01007 -1.45823 D14 0.55765 0.00196 0.05103 -0.03563 0.01541 0.57307 D15 -1.42321 -0.00055 0.04473 -0.04084 0.00391 -1.41930 D16 2.69917 0.00159 0.04341 -0.03707 0.00632 2.70549 D17 -1.45747 0.00071 0.04823 -0.03505 0.01319 -1.44428 D18 2.84486 -0.00179 0.04193 -0.04025 0.00169 2.84655 D19 0.68405 0.00035 0.04061 -0.03648 0.00409 0.68815 D20 -3.02746 -0.00049 0.07357 -0.07318 0.00036 -3.02710 D21 0.09180 0.00021 0.08070 -0.03619 0.04452 0.13632 D22 -0.88000 -0.00094 0.06464 -0.07490 -0.01031 -0.89031 D23 2.23926 -0.00025 0.07176 -0.03791 0.03385 2.27311 D24 1.11198 -0.00049 0.06969 -0.07983 -0.01012 1.10186 D25 -2.05194 0.00021 0.07681 -0.04284 0.03403 -2.01790 D26 -0.01673 0.00095 0.00227 0.01510 0.01739 0.00067 D27 -3.12566 -0.00070 -0.00522 -0.02000 -0.02520 3.13233 D28 3.10154 0.00169 0.00971 0.05379 0.06346 -3.11818 D29 -0.00739 0.00004 0.00222 0.01869 0.02087 0.01348 Item Value Threshold Converged? Maximum Force 0.006165 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.206251 0.001800 NO RMS Displacement 0.050211 0.001200 NO Predicted change in Energy=-6.238076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124334 0.317335 0.438533 2 1 0 -0.067925 0.524900 1.477172 3 1 0 1.157366 0.348904 0.147285 4 6 0 -0.837946 0.044449 -0.417018 5 1 0 -0.590350 -0.144682 -1.447275 6 6 0 -2.301692 -0.045882 -0.060010 7 1 0 -2.483313 0.515015 0.853572 8 1 0 -2.903497 0.418250 -0.833400 9 6 0 -2.793811 -1.501250 0.155387 10 1 0 -3.654018 -1.476726 0.822354 11 1 0 -2.022530 -2.049230 0.692479 12 6 0 -3.184033 -2.284980 -1.074457 13 1 0 -3.621105 -3.244641 -0.847900 14 6 0 -3.035931 -1.952876 -2.339523 15 1 0 -2.593585 -1.031455 -2.663483 16 1 0 -3.350319 -2.607823 -3.130852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076484 0.000000 3 H 1.073767 1.816841 0.000000 4 C 1.316213 2.100409 2.095805 0.000000 5 H 2.068938 3.045267 2.416766 1.076338 0.000000 6 C 2.503213 2.770998 3.487680 1.509360 2.205211 7 H 2.647860 2.494609 3.712274 2.131447 3.051623 8 H 3.285691 3.659314 4.178177 2.140001 2.458533 9 C 3.450072 3.644565 4.362905 2.557781 3.043689 10 H 4.200229 4.158768 5.190188 3.432241 4.038764 11 H 3.205331 3.326013 4.019953 2.649097 3.202653 12 C 4.472860 4.910841 5.222810 3.370844 3.383350 13 H 5.326434 5.678070 6.061167 4.330098 4.376582 14 C 4.781080 5.432825 5.391302 3.537862 3.169627 15 H 4.339219 5.093743 4.886250 3.047367 2.505689 16 H 5.776701 6.466989 6.309330 4.550985 4.064348 6 7 8 9 10 6 C 0.000000 7 H 1.087301 0.000000 8 H 1.084306 1.741204 0.000000 9 C 1.551346 2.156199 2.161993 0.000000 10 H 2.157467 2.310531 2.625974 1.088761 0.000000 11 H 2.158141 2.610292 3.031974 1.087945 1.733892 12 C 2.611740 3.471063 2.728418 1.509643 2.114723 13 H 3.548757 4.280723 3.732552 2.174951 2.432356 14 C 3.061358 4.073294 2.812150 2.546991 3.256718 15 H 2.799040 3.843618 2.355185 2.864756 3.670673 16 H 4.134396 5.136093 3.825579 3.511919 4.123039 11 12 13 14 15 11 H 0.000000 12 C 2.127611 0.000000 13 H 2.521352 1.078568 0.000000 14 C 3.198327 1.316290 2.058160 0.000000 15 H 3.553090 2.108307 3.041436 1.072212 0.000000 16 H 4.085696 2.088214 2.385526 1.074243 1.809977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594986 -0.281690 -0.394488 2 1 0 -3.041733 0.695101 -0.322968 3 1 0 -3.193009 -1.025485 -0.886538 4 6 0 -1.399628 -0.548575 0.087495 5 1 0 -1.005192 -1.546070 -0.001547 6 6 0 -0.501295 0.461663 0.758751 7 1 0 -1.104673 1.284574 1.134219 8 1 0 -0.015994 0.015313 1.619550 9 6 0 0.583521 1.043577 -0.185296 10 1 0 0.864748 2.028992 0.182496 11 1 0 0.134849 1.212722 -1.161875 12 6 0 1.847558 0.237110 -0.360916 13 1 0 2.602757 0.747720 -0.937336 14 6 0 2.112122 -0.977357 0.072322 15 1 0 1.418432 -1.571487 0.633964 16 1 0 3.056072 -1.449751 -0.127177 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5231087 1.9053113 1.7099607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3084557155 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) = -231.687276601 A.U. after 11 cycles Convg = 0.2816D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098859 0.001005073 0.002439285 2 1 -0.001529164 -0.000459324 -0.001132191 3 1 -0.000564411 -0.000101900 -0.001426612 4 6 0.000962274 -0.001393728 -0.003019990 5 1 0.000495188 -0.001321654 0.000956010 6 6 -0.003418573 0.002783376 0.001470817 7 1 0.001700696 -0.001960200 -0.000738236 8 1 -0.000157575 0.000381449 -0.000137298 9 6 0.000678307 0.001745354 0.004610025 10 1 -0.000445421 0.000247578 -0.001996554 11 1 -0.000421857 -0.000006851 -0.001115974 12 6 0.001757950 -0.003976926 -0.001388824 13 1 -0.000188531 0.000847228 -0.000449156 14 6 0.000555107 0.001130965 -0.001216410 15 1 -0.000177670 0.001675260 0.001802730 16 1 -0.000345179 -0.000595699 0.001342379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610025 RMS 0.001594084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005307387 RMS 0.001507814 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= 1.25D+00 RLast= 2.59D-01 DXMaxT set to 7.77D-01 Eigenvalues --- 0.00171 0.00365 0.00411 0.01252 0.01503 Eigenvalues --- 0.02658 0.02680 0.02717 0.03336 0.03520 Eigenvalues --- 0.04259 0.05299 0.05720 0.09331 0.10020 Eigenvalues --- 0.12626 0.13305 0.14712 0.15998 0.16001 Eigenvalues --- 0.16038 0.16118 0.16803 0.20716 0.21949 Eigenvalues --- 0.22252 0.27950 0.28319 0.29133 0.36511 Eigenvalues --- 0.37028 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37247 0.37282 0.37565 0.53945 Eigenvalues --- 0.61991 1.751541000.000001000.000001000.00000 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=-7.02305557D-04. Quartic linear search produced a step of 0.44701. Iteration 1 RMS(Cart)= 0.07820104 RMS(Int)= 0.00305305 Iteration 2 RMS(Cart)= 0.00444092 RMS(Int)= 0.00006394 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00006344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03426 -0.00091 -0.00102 -0.00208 -0.00310 2.03116 R2 2.02913 -0.00016 -0.00031 -0.00024 -0.00055 2.02857 R3 2.48728 -0.00071 0.00204 -0.00132 0.00073 2.48801 R4 2.03398 -0.00057 -0.00058 -0.00205 -0.00263 2.03135 R5 2.85228 0.00083 0.00276 0.00030 0.00306 2.85533 R6 2.05470 -0.00192 -0.00280 -0.00383 -0.00663 2.04807 R7 2.04904 0.00035 -0.00109 0.00171 0.00062 2.04966 R8 2.93162 -0.00123 0.00265 0.00104 0.00369 2.93531 R9 2.05746 -0.00087 -0.00154 -0.00115 -0.00269 2.05477 R10 2.05592 -0.00085 -0.00195 -0.00149 -0.00344 2.05247 R11 2.85281 -0.00001 0.00489 0.00538 0.01027 2.86308 R12 2.03820 -0.00077 -0.00098 -0.00138 -0.00236 2.03584 R13 2.48743 -0.00129 0.00088 -0.00219 -0.00130 2.48612 R14 2.02619 0.00082 -0.00066 -0.00208 -0.00274 2.02345 R15 2.03002 -0.00052 -0.00056 -0.00086 -0.00142 2.02860 A1 2.01292 0.00220 0.00659 0.01025 0.01684 2.02976 A2 2.13715 -0.00133 -0.00346 -0.00640 -0.00987 2.12729 A3 2.13312 -0.00087 -0.00313 -0.00385 -0.00697 2.12614 A4 2.08338 0.00034 0.00147 0.00119 0.00265 2.08603 A5 2.17446 -0.00164 -0.00501 -0.00459 -0.00961 2.16486 A6 2.02525 0.00131 0.00358 0.00344 0.00701 2.03226 A7 1.90695 0.00116 0.00085 -0.00997 -0.00911 1.89783 A8 1.92188 0.00086 -0.00499 0.00290 -0.00214 1.91974 A9 1.97863 -0.00406 0.00267 0.00478 0.00744 1.98607 A10 1.86062 -0.00003 0.00039 0.00513 0.00553 1.86614 A11 1.89051 0.00128 -0.00161 -0.00496 -0.00656 1.88395 A12 1.90132 0.00102 0.00262 0.00207 0.00468 1.90600 A13 1.89078 0.00199 -0.00384 -0.00374 -0.00751 1.88327 A14 1.89249 0.00159 0.00528 0.00153 0.00685 1.89934 A15 2.04420 -0.00531 0.00329 0.00975 0.01306 2.05726 A16 1.84319 -0.00001 0.00375 0.00568 0.00939 1.85258 A17 1.88233 0.00146 -0.00249 -0.00800 -0.01048 1.87186 A18 1.90069 0.00075 -0.00587 -0.00543 -0.01139 1.88930 A19 1.97745 0.00293 0.00266 -0.00194 0.00050 1.97795 A20 2.24323 -0.00526 -0.00241 0.00233 -0.00031 2.24292 A21 2.06231 0.00234 -0.00024 0.00046 -0.00001 2.06230 A22 2.15751 -0.00194 -0.00346 -0.00577 -0.00939 2.14812 A23 2.11908 -0.00046 -0.00358 -0.00416 -0.00790 2.11118 A24 2.00657 0.00241 0.00721 0.01024 0.01729 2.02385 D1 3.12957 0.00018 -0.00037 0.00518 0.00481 3.13438 D2 -0.02709 -0.00006 0.00284 0.00793 0.01077 -0.01632 D3 -0.01124 0.00034 0.00062 0.00494 0.00557 -0.00567 D4 3.11529 0.00009 0.00383 0.00769 0.01152 3.12681 D5 0.39199 -0.00098 -0.04319 -0.12197 -0.16517 0.22682 D6 2.42995 0.00017 -0.04510 -0.11994 -0.16503 2.26493 D7 -1.71823 -0.00073 -0.04350 -0.11172 -0.15523 -1.87346 D8 -2.76422 -0.00122 -0.04010 -0.11931 -0.15941 -2.92363 D9 -0.72625 -0.00008 -0.04200 -0.11728 -0.15927 -0.88552 D10 1.40874 -0.00097 -0.04041 -0.10906 -0.14947 1.25927 D11 2.69253 0.00148 0.00857 0.01347 0.02202 2.71454 D12 0.70017 -0.00034 0.00342 0.00795 0.01139 0.71156 D13 -1.45823 0.00125 0.00450 0.00674 0.01119 -1.44704 D14 0.57307 0.00175 0.00689 0.02652 0.03341 0.60647 D15 -1.41930 -0.00007 0.00175 0.02100 0.02278 -1.39651 D16 2.70549 0.00152 0.00282 0.01979 0.02258 2.72807 D17 -1.44428 0.00055 0.00590 0.02202 0.02794 -1.41634 D18 2.84655 -0.00127 0.00076 0.01650 0.01731 2.86386 D19 0.68815 0.00032 0.00183 0.01530 0.01711 0.70526 D20 -3.02710 -0.00057 0.00016 0.00454 0.00467 -3.02243 D21 0.13632 -0.00114 0.01990 -0.04373 -0.02384 0.11248 D22 -0.89031 -0.00050 -0.00461 -0.00001 -0.00467 -0.89498 D23 2.27311 -0.00107 0.01513 -0.04828 -0.03318 2.23993 D24 1.10186 0.00063 -0.00452 -0.00027 -0.00473 1.09713 D25 -2.01790 0.00006 0.01521 -0.04853 -0.03324 -2.05115 D26 0.00067 -0.00046 0.00778 -0.00225 0.00554 0.00621 D27 3.13233 0.00035 -0.01126 0.03666 0.02541 -3.12544 D28 -3.11818 -0.00105 0.02837 -0.05252 -0.02416 3.14084 D29 0.01348 -0.00025 0.00933 -0.01360 -0.00429 0.00919 Item Value Threshold Converged? Maximum Force 0.005307 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.359001 0.001800 NO RMS Displacement 0.077802 0.001200 NO Predicted change in Energy=-4.728095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135317 0.396496 0.438254 2 1 0 -0.089635 0.714875 1.439912 3 1 0 1.169547 0.422765 0.151857 4 6 0 -0.805105 -0.002120 -0.392493 5 1 0 -0.538034 -0.306281 -1.388319 6 6 0 -2.271764 -0.076435 -0.036908 7 1 0 -2.431868 0.456001 0.893403 8 1 0 -2.862956 0.426697 -0.794390 9 6 0 -2.799992 -1.525879 0.144271 10 1 0 -3.671342 -1.485394 0.793434 11 1 0 -2.053070 -2.107030 0.677218 12 6 0 -3.200916 -2.294165 -1.098489 13 1 0 -3.663910 -3.242712 -0.882819 14 6 0 -3.059530 -1.944560 -2.358882 15 1 0 -2.611581 -1.020552 -2.662332 16 1 0 -3.403517 -2.582399 -3.150851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074843 0.000000 3 H 1.073474 1.824816 0.000000 4 C 1.316597 2.093726 2.091912 0.000000 5 H 2.069702 3.040183 2.412361 1.074946 0.000000 6 C 2.498695 2.751155 3.482450 1.510978 2.210194 7 H 2.607899 2.419037 3.677117 2.123620 3.061689 8 H 3.241907 3.573019 4.142039 2.140131 2.509038 9 C 3.521077 3.747759 4.422048 2.567009 2.992107 10 H 4.261257 4.252969 5.242795 3.438291 3.995995 11 H 3.333734 3.521353 4.130512 2.670645 3.131210 12 C 4.553206 5.017756 5.295850 3.389958 3.335660 13 H 5.424315 5.816615 6.153746 4.349095 4.318479 14 C 4.848872 5.506697 5.458309 3.566818 3.159730 15 H 4.378025 5.118625 4.929478 3.074529 2.536314 16 H 5.854813 6.552017 6.391542 4.584553 4.061801 6 7 8 9 10 6 C 0.000000 7 H 1.083790 0.000000 8 H 1.084633 1.742224 0.000000 9 C 1.553299 2.150480 2.167395 0.000000 10 H 2.152546 2.305495 2.613573 1.087337 0.000000 11 H 2.163589 2.599875 3.039953 1.086122 1.737453 12 C 2.628423 3.481736 2.758584 1.515077 2.110636 13 H 3.560751 4.284084 3.756848 2.179171 2.428589 14 C 3.082537 4.090723 2.847655 2.551162 3.243801 15 H 2.810638 3.854317 2.376326 2.857949 3.644378 16 H 4.154198 5.150920 3.860022 3.512593 4.102747 11 12 13 14 15 11 H 0.000000 12 C 2.122665 0.000000 13 H 2.513622 1.077320 0.000000 14 C 3.202696 1.315600 2.056510 0.000000 15 H 3.555976 2.101193 3.035137 1.070762 0.000000 16 H 4.087028 2.082382 2.376508 1.073490 1.818015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647730 -0.291498 -0.337618 2 1 0 -3.119121 0.656737 -0.153422 3 1 0 -3.245580 -1.031030 -0.835628 4 6 0 -1.406498 -0.533859 0.028484 5 1 0 -0.974784 -1.498326 -0.168841 6 6 0 -0.514917 0.474654 0.714807 7 1 0 -1.123612 1.306479 1.049708 8 1 0 -0.068673 0.033649 1.599572 9 6 0 0.608714 1.040273 -0.196383 10 1 0 0.896611 2.013773 0.193123 11 1 0 0.199850 1.219986 -1.186431 12 6 0 1.876180 0.224090 -0.347494 13 1 0 2.649161 0.734405 -0.897672 14 6 0 2.130883 -0.984732 0.104919 15 1 0 1.421075 -1.562188 0.661020 16 1 0 3.085280 -1.447054 -0.061715 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7444632 1.8638595 1.6679892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7143317488 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) = -231.687792405 A.U. after 12 cycles Convg = 0.5027D-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 0.000025345 0.000027729 -0.000377242 2 1 0.000007971 -0.000033318 0.000005275 3 1 -0.000071145 0.000101877 0.000005817 4 6 -0.000566830 -0.001609548 -0.000591323 5 1 0.000029589 -0.001286894 -0.000074216 6 6 -0.001388288 -0.000275215 -0.001542324 7 1 0.000489951 -0.000122505 0.000697833 8 1 -0.000659656 -0.000050062 -0.000262738 9 6 0.000163651 0.000328225 0.000756603 10 1 -0.000418592 -0.000215077 -0.000445892 11 1 0.000438265 0.000509866 0.000768634 12 6 0.000745249 0.000109717 0.000345470 13 1 0.000496365 -0.000248914 0.000270090 14 6 -0.000610317 0.000939529 0.000581636 15 1 0.000660155 0.001878489 -0.000023554 16 1 0.000658290 -0.000053899 -0.000114069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878489 RMS 0.000644868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009184876 RMS 0.001936686 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 6 7 Trust test= 1.09D+00 RLast= 4.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00356 0.00461 0.01243 0.01590 Eigenvalues --- 0.02629 0.02685 0.02770 0.03322 0.03654 Eigenvalues --- 0.04089 0.05305 0.05564 0.09396 0.10121 Eigenvalues --- 0.12652 0.13249 0.14295 0.15994 0.16004 Eigenvalues --- 0.16028 0.16171 0.16498 0.20644 0.22027 Eigenvalues --- 0.22041 0.27739 0.28421 0.29234 0.36354 Eigenvalues --- 0.37002 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37259 0.37285 0.37587 0.53941 Eigenvalues --- 0.61478 1.695011000.000001000.000001000.00000 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=-4.33318895D-04. Quartic linear search produced a step of 0.22101. Iteration 1 RMS(Cart)= 0.05845756 RMS(Int)= 0.00170643 Iteration 2 RMS(Cart)= 0.00259466 RMS(Int)= 0.00002670 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00002661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00001 -0.00069 -0.00076 -0.00145 2.02971 R2 2.02857 -0.00007 -0.00012 -0.00032 -0.00044 2.02813 R3 2.48801 -0.00023 0.00016 0.00075 0.00091 2.48892 R4 2.03135 0.00044 -0.00058 -0.00042 -0.00101 2.03035 R5 2.85533 -0.00045 0.00068 -0.00098 -0.00030 2.85503 R6 2.04807 0.00047 -0.00147 -0.00032 -0.00179 2.04628 R7 2.04966 0.00052 0.00014 0.00152 0.00166 2.05132 R8 2.93531 -0.00351 0.00082 -0.00462 -0.00381 2.93150 R9 2.05477 0.00006 -0.00059 -0.00023 -0.00083 2.05394 R10 2.05247 0.00041 -0.00076 0.00015 -0.00061 2.05186 R11 2.86308 -0.00272 0.00227 -0.00003 0.00224 2.86532 R12 2.03584 0.00006 -0.00052 -0.00030 -0.00082 2.03502 R13 2.48612 0.00039 -0.00029 0.00095 0.00066 2.48678 R14 2.02345 0.00190 -0.00061 0.00027 -0.00034 2.02311 R15 2.02860 -0.00009 -0.00031 -0.00043 -0.00075 2.02785 A1 2.02976 -0.00002 0.00372 0.00355 0.00727 2.03703 A2 2.12729 -0.00001 -0.00218 -0.00202 -0.00420 2.12308 A3 2.12614 0.00003 -0.00154 -0.00153 -0.00307 2.12308 A4 2.08603 -0.00001 0.00059 0.00016 0.00073 2.08676 A5 2.16486 0.00050 -0.00212 -0.00061 -0.00275 2.16210 A6 2.03226 -0.00049 0.00155 0.00052 0.00206 2.03432 A7 1.89783 0.00197 -0.00201 -0.00525 -0.00728 1.89055 A8 1.91974 0.00171 -0.00047 0.00562 0.00514 1.92488 A9 1.98607 -0.00583 0.00164 -0.00290 -0.00128 1.98479 A10 1.86614 -0.00051 0.00122 0.00246 0.00370 1.86984 A11 1.88395 0.00201 -0.00145 -0.00159 -0.00306 1.88089 A12 1.90600 0.00095 0.00103 0.00181 0.00283 1.90883 A13 1.88327 0.00336 -0.00166 0.00267 0.00101 1.88428 A14 1.89934 0.00150 0.00151 -0.00073 0.00078 1.90012 A15 2.05726 -0.00918 0.00289 -0.00339 -0.00051 2.05675 A16 1.85258 -0.00104 0.00207 -0.00074 0.00134 1.85391 A17 1.87186 0.00275 -0.00232 -0.00549 -0.00780 1.86406 A18 1.88930 0.00325 -0.00252 0.00775 0.00521 1.89451 A19 1.97795 0.00248 0.00011 -0.00138 -0.00137 1.97658 A20 2.24292 -0.00551 -0.00007 -0.00191 -0.00208 2.24084 A21 2.06230 0.00303 0.00000 0.00346 0.00336 2.06566 A22 2.14812 -0.00089 -0.00208 -0.00292 -0.00507 2.14305 A23 2.11118 0.00070 -0.00175 -0.00022 -0.00203 2.10914 A24 2.02385 0.00019 0.00382 0.00334 0.00709 2.03094 D1 3.13438 0.00019 0.00106 0.00170 0.00277 3.13715 D2 -0.01632 -0.00013 0.00238 0.01129 0.01367 -0.00265 D3 -0.00567 0.00025 0.00123 0.00103 0.00226 -0.00341 D4 3.12681 -0.00007 0.00255 0.01062 0.01316 3.13997 D5 0.22682 -0.00071 -0.03650 -0.06914 -0.10563 0.12118 D6 2.26493 0.00077 -0.03647 -0.06605 -0.10253 2.16240 D7 -1.87346 -0.00087 -0.03431 -0.06150 -0.09582 -1.96928 D8 -2.92363 -0.00102 -0.03523 -0.05982 -0.09504 -3.01867 D9 -0.88552 0.00047 -0.03520 -0.05672 -0.09193 -0.97745 D10 1.25927 -0.00117 -0.03304 -0.05218 -0.08522 1.17405 D11 2.71454 0.00143 0.00487 -0.00449 0.00038 2.71492 D12 0.71156 0.00011 0.00252 -0.00464 -0.00212 0.70944 D13 -1.44704 0.00139 0.00247 -0.01200 -0.00953 -1.45658 D14 0.60647 0.00125 0.00738 0.00514 0.01252 0.61899 D15 -1.39651 -0.00007 0.00504 0.00498 0.01002 -1.38649 D16 2.72807 0.00120 0.00499 -0.00237 0.00261 2.73068 D17 -1.41634 0.00025 0.00617 0.00214 0.00832 -1.40803 D18 2.86386 -0.00106 0.00383 0.00198 0.00581 2.86968 D19 0.70526 0.00021 0.00378 -0.00537 -0.00160 0.70366 D20 -3.02243 -0.00135 0.00103 -0.08002 -0.07898 -3.10141 D21 0.11248 -0.00119 -0.00527 -0.05082 -0.05611 0.05637 D22 -0.89498 -0.00101 -0.00103 -0.08330 -0.08432 -0.97930 D23 2.23993 -0.00086 -0.00733 -0.05411 -0.06145 2.17847 D24 1.09713 0.00075 -0.00105 -0.08313 -0.08416 1.01297 D25 -2.05115 0.00090 -0.00735 -0.05393 -0.06129 -2.11244 D26 0.00621 -0.00028 0.00122 -0.00696 -0.00575 0.00045 D27 -3.12544 -0.00061 0.00562 -0.03247 -0.02687 3.13087 D28 3.14084 -0.00012 -0.00534 0.02343 0.01811 -3.12424 D29 0.00919 -0.00045 -0.00095 -0.00208 -0.00301 0.00618 Item Value Threshold Converged? Maximum Force 0.009185 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.237846 0.001800 NO RMS Displacement 0.058154 0.001200 NO Predicted change in Energy=-2.522951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140545 0.435668 0.440928 2 1 0 -0.111304 0.832710 1.406626 3 1 0 1.178401 0.452398 0.168127 4 6 0 -0.779112 -0.046912 -0.369040 5 1 0 -0.490218 -0.432143 -1.329509 6 6 0 -2.251979 -0.097097 -0.036305 7 1 0 -2.408665 0.431936 0.895425 8 1 0 -2.827724 0.419303 -0.798000 9 6 0 -2.803657 -1.536453 0.138031 10 1 0 -3.684282 -1.483265 0.772870 11 1 0 -2.073592 -2.128954 0.681086 12 6 0 -3.208536 -2.295732 -1.110419 13 1 0 -3.617098 -3.269993 -0.901674 14 6 0 -3.103922 -1.917974 -2.366633 15 1 0 -2.694150 -0.971995 -2.655358 16 1 0 -3.423066 -2.562190 -3.163290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074078 0.000000 3 H 1.073240 1.828074 0.000000 4 C 1.317080 2.091098 2.090386 0.000000 5 H 2.070123 3.038070 2.410315 1.074414 0.000000 6 C 2.497151 2.743917 3.480121 1.510817 2.210980 7 H 2.589412 2.387429 3.660112 2.117454 3.062255 8 H 3.216494 3.522815 4.121108 2.144336 2.543894 9 C 3.556590 3.804081 4.451204 2.564105 2.953840 10 H 4.292061 4.304829 5.268604 3.436143 3.965715 11 H 3.396670 3.626078 4.183535 2.667086 3.070625 12 C 4.591684 5.071046 5.332177 3.392482 3.303061 13 H 5.445584 5.869499 6.164210 4.327369 4.244268 14 C 4.893730 5.546126 5.511983 3.591099 3.180372 15 H 4.427641 5.140795 4.999761 3.122563 2.628047 16 H 5.888707 6.586141 6.431141 4.596189 4.062197 6 7 8 9 10 6 C 0.000000 7 H 1.082842 0.000000 8 H 1.085510 1.744551 0.000000 9 C 1.551285 2.145745 2.168343 0.000000 10 H 2.151213 2.304390 2.611721 1.086899 0.000000 11 H 2.162155 2.591597 3.041386 1.085800 1.737717 12 C 2.627302 3.478990 2.759354 1.516264 2.105520 13 H 3.560854 4.288841 3.774224 2.178953 2.449696 14 C 3.077634 4.080010 2.828384 2.551286 3.222153 15 H 2.796498 3.828914 2.324507 2.851951 3.604790 16 H 4.150441 5.144606 3.852055 3.512054 4.089703 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 H 2.487872 1.076886 0.000000 14 C 3.224079 1.315948 2.058498 0.000000 15 H 3.585457 2.098502 3.034475 1.070584 0.000000 16 H 4.097316 2.081179 2.377718 1.073094 1.821547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677788 -0.291991 -0.299676 2 1 0 -3.159018 0.625737 -0.017122 3 1 0 -3.281176 -1.014169 -0.815645 4 6 0 -1.409967 -0.520317 -0.025456 5 1 0 -0.963335 -1.452008 -0.320139 6 6 0 -0.514448 0.459905 0.695500 7 1 0 -1.122309 1.288069 1.037841 8 1 0 -0.080694 -0.003812 1.575928 9 6 0 0.618481 1.039288 -0.191785 10 1 0 0.913882 1.998362 0.225667 11 1 0 0.218795 1.248536 -1.179422 12 6 0 1.884979 0.220286 -0.347596 13 1 0 2.636027 0.708433 -0.945362 14 6 0 2.148563 -0.976382 0.132225 15 1 0 1.448233 -1.531983 0.721288 16 1 0 3.090671 -1.451904 -0.062305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9167354 1.8397562 1.6512114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5582246092 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) = -231.688082402 A.U. after 11 cycles Convg = 0.3077D-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 -0.000831886 -0.001080069 -0.001572738 2 1 0.000609707 0.000458971 0.000472905 3 1 0.000194889 0.000116233 0.000631541 4 6 -0.000686043 -0.000245439 -0.000860203 5 1 -0.000168844 -0.001443561 -0.000577717 6 6 -0.000850097 -0.000906937 -0.000959564 7 1 -0.000384024 0.000884517 0.000834802 8 1 0.000032162 -0.000153490 0.000149147 9 6 -0.002200868 0.000398075 -0.000246709 10 1 -0.000388710 0.000009579 0.000682761 11 1 0.000377570 0.000045392 0.000273594 12 6 0.004330918 -0.000574810 0.000468693 13 1 -0.000563669 -0.000122777 0.000096925 14 6 0.000564374 -0.000011555 0.001953871 15 1 0.000223203 0.001945108 -0.000753872 16 1 -0.000258682 0.000680764 -0.000593437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330918 RMS 0.001004308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009235223 RMS 0.001979677 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 7 8 Trust test= 1.15D+00 RLast= 2.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00306 0.00468 0.01252 0.01679 Eigenvalues --- 0.02651 0.02686 0.02868 0.03370 0.04021 Eigenvalues --- 0.04527 0.05317 0.05470 0.09401 0.10110 Eigenvalues --- 0.12560 0.13203 0.14171 0.15986 0.16003 Eigenvalues --- 0.16029 0.16125 0.16414 0.20639 0.21930 Eigenvalues --- 0.22041 0.27553 0.28408 0.29354 0.36299 Eigenvalues --- 0.36977 0.37227 0.37230 0.37230 0.37232 Eigenvalues --- 0.37245 0.37267 0.37270 0.37680 0.53935 Eigenvalues --- 0.60830 1.155081000.000001000.000001000.00000 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=-4.43489145D-04. Quartic linear search produced a step of 0.27395. Iteration 1 RMS(Cart)= 0.03861693 RMS(Int)= 0.00071644 Iteration 2 RMS(Cart)= 0.00131608 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02971 0.00045 -0.00040 0.00031 -0.00008 2.02963 R2 2.02813 0.00003 -0.00012 -0.00015 -0.00027 2.02786 R3 2.48892 -0.00049 0.00025 -0.00254 -0.00229 2.48663 R4 2.03035 0.00099 -0.00028 -0.00015 -0.00042 2.02993 R5 2.85503 -0.00051 -0.00008 -0.00001 -0.00009 2.85494 R6 2.04628 0.00121 -0.00049 0.00240 0.00191 2.04818 R7 2.05132 -0.00019 0.00045 0.00082 0.00128 2.05259 R8 2.93150 -0.00273 -0.00104 -0.00185 -0.00290 2.92861 R9 2.05394 0.00071 -0.00023 0.00206 0.00184 2.05578 R10 2.05186 0.00037 -0.00017 0.00092 0.00076 2.05262 R11 2.86532 -0.00307 0.00061 -0.00025 0.00036 2.86569 R12 2.03502 0.00034 -0.00022 0.00034 0.00011 2.03513 R13 2.48678 0.00021 0.00018 -0.00246 -0.00228 2.48450 R14 2.02311 0.00201 -0.00009 -0.00090 -0.00099 2.02212 R15 2.02785 0.00011 -0.00021 -0.00003 -0.00024 2.02762 A1 2.03703 -0.00095 0.00199 -0.00086 0.00113 2.03816 A2 2.12308 0.00059 -0.00115 0.00077 -0.00039 2.12270 A3 2.12308 0.00036 -0.00084 0.00009 -0.00075 2.12233 A4 2.08676 -0.00001 0.00020 -0.00206 -0.00187 2.08490 A5 2.16210 0.00122 -0.00075 0.00163 0.00087 2.16298 A6 2.03432 -0.00121 0.00056 0.00044 0.00100 2.03531 A7 1.89055 0.00260 -0.00199 -0.00189 -0.00388 1.88667 A8 1.92488 0.00116 0.00141 -0.00009 0.00132 1.92620 A9 1.98479 -0.00605 -0.00035 -0.00077 -0.00113 1.98366 A10 1.86984 -0.00089 0.00101 0.00049 0.00151 1.87135 A11 1.88089 0.00219 -0.00084 0.00199 0.00114 1.88203 A12 1.90883 0.00129 0.00078 0.00036 0.00113 1.90996 A13 1.88428 0.00278 0.00028 0.00536 0.00563 1.88991 A14 1.90012 0.00214 0.00021 -0.00541 -0.00519 1.89492 A15 2.05675 -0.00924 -0.00014 0.00133 0.00118 2.05793 A16 1.85391 -0.00116 0.00037 -0.00082 -0.00044 1.85347 A17 1.86406 0.00370 -0.00214 0.00021 -0.00194 1.86212 A18 1.89451 0.00241 0.00143 -0.00068 0.00074 1.89525 A19 1.97658 0.00257 -0.00038 -0.00288 -0.00328 1.97330 A20 2.24084 -0.00514 -0.00057 0.00390 0.00330 2.24414 A21 2.06566 0.00258 0.00092 -0.00081 0.00007 2.06573 A22 2.14305 -0.00020 -0.00139 0.00130 -0.00011 2.14294 A23 2.10914 0.00091 -0.00056 0.00037 -0.00021 2.10894 A24 2.03094 -0.00070 0.00194 -0.00159 0.00033 2.03128 D1 3.13715 0.00015 0.00076 0.00376 0.00452 -3.14152 D2 -0.00265 -0.00041 0.00375 -0.00129 0.00246 -0.00019 D3 -0.00341 0.00013 0.00062 0.00213 0.00274 -0.00067 D4 3.13997 -0.00043 0.00361 -0.00292 0.00068 3.14065 D5 0.12118 -0.00012 -0.02894 -0.01253 -0.04146 0.07972 D6 2.16240 0.00096 -0.02809 -0.01308 -0.04117 2.12123 D7 -1.96928 -0.00086 -0.02625 -0.01324 -0.03950 -2.00878 D8 -3.01867 -0.00066 -0.02604 -0.01744 -0.04347 -3.06213 D9 -0.97745 0.00042 -0.02518 -0.01799 -0.04318 -1.02063 D10 1.17405 -0.00140 -0.02335 -0.01815 -0.04150 1.13255 D11 2.71492 0.00173 0.00010 0.05210 0.05220 2.76712 D12 0.70944 0.00053 -0.00058 0.05303 0.05245 0.76189 D13 -1.45658 0.00248 -0.00261 0.05764 0.05503 -1.40154 D14 0.61899 0.00072 0.00343 0.05357 0.05700 0.67599 D15 -1.38649 -0.00048 0.00274 0.05450 0.05725 -1.32924 D16 2.73068 0.00147 0.00071 0.05912 0.05983 2.79051 D17 -1.40803 -0.00010 0.00228 0.05171 0.05398 -1.35405 D18 2.86968 -0.00131 0.00159 0.05264 0.05423 2.92391 D19 0.70366 0.00065 -0.00044 0.05725 0.05681 0.76047 D20 -3.10141 -0.00075 -0.02164 -0.05077 -0.07241 3.10937 D21 0.05637 -0.00130 -0.01537 -0.06625 -0.08162 -0.02525 D22 -0.97930 -0.00037 -0.02310 -0.04263 -0.06573 -1.04504 D23 2.17847 -0.00092 -0.01683 -0.05811 -0.07494 2.10353 D24 1.01297 0.00131 -0.02306 -0.04381 -0.06687 0.94610 D25 -2.11244 0.00076 -0.01679 -0.05929 -0.07608 -2.18852 D26 0.00045 -0.00019 -0.00158 0.00724 0.00566 0.00611 D27 3.13087 0.00071 -0.00736 0.01493 0.00757 3.13844 D28 -3.12424 -0.00076 0.00496 -0.00891 -0.00395 -3.12819 D29 0.00618 0.00014 -0.00082 -0.00121 -0.00204 0.00414 Item Value Threshold Converged? Maximum Force 0.009235 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.146258 0.001800 NO RMS Displacement 0.038349 0.001200 NO Predicted change in Energy=-2.497371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144464 0.433117 0.422770 2 1 0 -0.097446 0.856486 1.379737 3 1 0 1.179840 0.435644 0.140773 4 6 0 -0.783666 -0.065409 -0.365616 5 1 0 -0.502627 -0.480393 -1.315716 6 6 0 -2.254388 -0.097240 -0.021543 7 1 0 -2.391478 0.423581 0.919033 8 1 0 -2.829755 0.437265 -0.771915 9 6 0 -2.823991 -1.529268 0.141502 10 1 0 -3.730492 -1.469907 0.739996 11 1 0 -2.117746 -2.118808 0.718989 12 6 0 -3.181613 -2.298352 -1.115581 13 1 0 -3.539701 -3.293742 -0.913632 14 6 0 -3.100024 -1.906125 -2.367799 15 1 0 -2.743007 -0.937493 -2.649433 16 1 0 -3.386727 -2.560049 -3.168702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074034 0.000000 3 H 1.073095 1.828552 0.000000 4 C 1.315867 2.089748 2.088742 0.000000 5 H 2.067743 3.035933 2.406487 1.074191 0.000000 6 C 2.496635 2.743279 3.479115 1.510769 2.211415 7 H 2.584060 2.379545 3.655153 2.115299 3.062520 8 H 3.205194 3.502980 4.112160 2.145749 2.559949 9 C 3.569564 3.828720 4.459994 2.561831 2.934681 10 H 4.328673 4.361238 5.301090 3.446560 3.952746 11 H 3.423106 3.656580 4.211132 2.678168 3.071325 12 C 4.570583 5.068698 5.298625 3.361344 3.243762 13 H 5.408190 5.859442 6.106895 4.279975 4.159378 14 C 4.877092 5.539993 5.485805 3.572462 3.144211 15 H 4.433338 5.143108 5.005945 3.132948 2.647082 16 H 5.858927 6.571178 6.385949 4.566886 4.009559 6 7 8 9 10 6 C 0.000000 7 H 1.083851 0.000000 8 H 1.086186 1.746878 0.000000 9 C 1.549753 2.145983 2.168321 0.000000 10 H 2.154771 2.326007 2.595093 1.087871 0.000000 11 H 2.157266 2.564896 3.043561 1.086200 1.738523 12 C 2.627081 3.488966 2.779480 1.516457 2.104935 13 H 3.558859 4.300648 3.800595 2.176906 2.469264 14 C 3.080922 4.090578 2.848046 2.552412 3.200963 15 H 2.801888 3.835367 2.328638 2.854133 3.570269 16 H 4.153580 5.157727 3.877976 3.512354 4.072408 11 12 13 14 15 11 H 0.000000 12 C 2.128308 0.000000 13 H 2.463307 1.076946 0.000000 14 C 3.246284 1.314743 2.057522 0.000000 15 H 3.623910 2.096906 3.033090 1.070059 0.000000 16 H 4.113289 2.079871 2.376351 1.072969 1.821182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670835 -0.313871 -0.295006 2 1 0 -3.170398 0.592857 -0.008946 3 1 0 -3.260145 -1.049326 -0.808184 4 6 0 -1.397464 -0.513178 -0.029850 5 1 0 -0.932677 -1.433242 -0.332076 6 6 0 -0.519178 0.485067 0.687467 7 1 0 -1.139823 1.317639 0.997876 8 1 0 -0.101046 0.042746 1.587088 9 6 0 0.626739 1.048800 -0.190495 10 1 0 0.952227 1.993928 0.238752 11 1 0 0.226527 1.283913 -1.172524 12 6 0 1.870335 0.198924 -0.366056 13 1 0 2.601772 0.650494 -1.014822 14 6 0 2.139848 -0.977403 0.155637 15 1 0 1.459700 -1.495373 0.799169 16 1 0 3.067197 -1.473668 -0.056510 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8214898 1.8520803 1.6597706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7034728394 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) = -231.688474426 A.U. after 10 cycles Convg = 0.8057D-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 -0.000079890 -0.000651512 -0.000385683 2 1 0.000772805 0.000614569 0.000500950 3 1 0.000329801 0.000210027 0.000719340 4 6 -0.001493570 -0.001159283 -0.002091705 5 1 -0.000495314 -0.001332059 -0.000841901 6 6 -0.001169971 -0.000238994 -0.000532934 7 1 -0.000984243 0.000606307 0.000204186 8 1 0.000361174 -0.000271905 0.000309559 9 6 -0.001616310 -0.000035467 0.000081590 10 1 0.000136932 0.000532948 0.000569662 11 1 0.000053864 -0.000130161 -0.000079600 12 6 0.003984003 -0.001339236 0.002451899 13 1 -0.000608769 -0.000190186 -0.000071270 14 6 0.000726134 0.000440788 0.000759764 15 1 0.000389899 0.002310165 -0.000916664 16 1 -0.000306546 0.000634000 -0.000677193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984003 RMS 0.001045708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009594565 RMS 0.002095422 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 7 8 9 Trust test= 1.57D+00 RLast= 2.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00244 0.00470 0.01262 0.01677 Eigenvalues --- 0.02644 0.02689 0.02901 0.03490 0.03836 Eigenvalues --- 0.04485 0.05213 0.05386 0.09417 0.10143 Eigenvalues --- 0.11628 0.13058 0.14324 0.15923 0.16003 Eigenvalues --- 0.16014 0.16057 0.16577 0.20791 0.21850 Eigenvalues --- 0.22258 0.27190 0.28391 0.29452 0.35894 Eigenvalues --- 0.36980 0.37211 0.37227 0.37230 0.37230 Eigenvalues --- 0.37238 0.37268 0.37384 0.37861 0.53924 Eigenvalues --- 0.56328 0.826751000.000001000.000001000.00000 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=-8.27620336D-04. Quartic linear search produced a step of 1.67021. Iteration 1 RMS(Cart)= 0.09561501 RMS(Int)= 0.00498622 Iteration 2 RMS(Cart)= 0.00829458 RMS(Int)= 0.00006753 Iteration 3 RMS(Cart)= 0.00005497 RMS(Int)= 0.00005957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02963 0.00051 -0.00014 -0.00143 -0.00156 2.02807 R2 2.02786 0.00013 -0.00046 -0.00060 -0.00106 2.02680 R3 2.48663 0.00129 -0.00383 0.00548 0.00165 2.48828 R4 2.02993 0.00113 -0.00070 -0.00116 -0.00186 2.02806 R5 2.85494 -0.00051 -0.00015 0.00683 0.00667 2.86161 R6 2.04818 0.00059 0.00318 -0.00338 -0.00020 2.04798 R7 2.05259 -0.00054 0.00214 -0.00086 0.00128 2.05387 R8 2.92861 -0.00285 -0.00484 -0.01245 -0.01728 2.91132 R9 2.05578 0.00023 0.00307 -0.00266 0.00041 2.05618 R10 2.05262 0.00006 0.00126 -0.00285 -0.00159 2.05103 R11 2.86569 -0.00321 0.00061 0.00072 0.00132 2.86701 R12 2.03513 0.00036 0.00019 -0.00159 -0.00140 2.03374 R13 2.48450 0.00185 -0.00381 0.00479 0.00099 2.48549 R14 2.02212 0.00246 -0.00166 0.00366 0.00201 2.02413 R15 2.02762 0.00020 -0.00039 -0.00099 -0.00138 2.02623 A1 2.03816 -0.00118 0.00189 0.00966 0.01155 2.04971 A2 2.12270 0.00075 -0.00064 -0.00491 -0.00556 2.11714 A3 2.12233 0.00043 -0.00125 -0.00474 -0.00599 2.11633 A4 2.08490 0.00043 -0.00312 0.00110 -0.00204 2.08285 A5 2.16298 0.00102 0.00146 -0.00911 -0.00769 2.15529 A6 2.03531 -0.00145 0.00167 0.00801 0.00965 2.04496 A7 1.88667 0.00309 -0.00649 0.00007 -0.00659 1.88008 A8 1.92620 0.00105 0.00221 0.00780 0.01010 1.93630 A9 1.98366 -0.00623 -0.00189 -0.01855 -0.02050 1.96315 A10 1.87135 -0.00103 0.00252 0.00509 0.00760 1.87895 A11 1.88203 0.00188 0.00190 -0.00369 -0.00200 1.88004 A12 1.90996 0.00153 0.00189 0.01011 0.01205 1.92201 A13 1.88991 0.00218 0.00941 0.00144 0.01073 1.90064 A14 1.89492 0.00279 -0.00867 0.01148 0.00281 1.89773 A15 2.05793 -0.00959 0.00197 -0.03045 -0.02852 2.02941 A16 1.85347 -0.00115 -0.00074 0.00835 0.00755 1.86102 A17 1.86212 0.00421 -0.00324 0.00183 -0.00143 1.86068 A18 1.89525 0.00222 0.00124 0.01071 0.01192 1.90717 A19 1.97330 0.00310 -0.00549 0.01583 0.01019 1.98349 A20 2.24414 -0.00586 0.00551 -0.02537 -0.02001 2.22413 A21 2.06573 0.00276 0.00012 0.00963 0.00960 2.07533 A22 2.14294 -0.00015 -0.00018 -0.00798 -0.00816 2.13478 A23 2.10894 0.00092 -0.00035 -0.00380 -0.00415 2.10478 A24 2.03128 -0.00076 0.00055 0.01177 0.01233 2.04360 D1 -3.14152 0.00002 0.00755 -0.00915 -0.00158 3.14009 D2 -0.00019 -0.00045 0.00411 0.00856 0.01264 0.01245 D3 -0.00067 0.00010 0.00458 -0.00127 0.00334 0.00267 D4 3.14065 -0.00037 0.00114 0.01644 0.01756 -3.12498 D5 0.07972 -0.00016 -0.06925 0.00078 -0.06841 0.01131 D6 2.12123 0.00099 -0.06877 0.01128 -0.05751 2.06372 D7 -2.00878 -0.00075 -0.06597 0.01698 -0.04908 -2.05786 D8 -3.06213 -0.00061 -0.07260 0.01803 -0.05448 -3.11661 D9 -1.02063 0.00053 -0.07212 0.02853 -0.04357 -1.06420 D10 1.13255 -0.00121 -0.06932 0.03423 -0.03515 1.09740 D11 2.76712 0.00182 0.08718 0.02498 0.11223 2.87936 D12 0.76189 0.00057 0.08760 0.00844 0.09609 0.85798 D13 -1.40154 0.00244 0.09192 0.00709 0.09902 -1.30252 D14 0.67599 0.00052 0.09520 0.03897 0.13417 0.81016 D15 -1.32924 -0.00073 0.09562 0.02242 0.11803 -1.21121 D16 2.79051 0.00114 0.09993 0.02108 0.12096 2.91147 D17 -1.35405 -0.00011 0.09016 0.02957 0.11973 -1.23432 D18 2.92391 -0.00136 0.09058 0.01303 0.10359 3.02750 D19 0.76047 0.00051 0.09489 0.01168 0.10652 0.86699 D20 3.10937 -0.00028 -0.12094 -0.04602 -0.16705 2.94232 D21 -0.02525 -0.00076 -0.13632 -0.06177 -0.19816 -0.22341 D22 -1.04504 -0.00055 -0.10979 -0.06347 -0.17322 -1.21826 D23 2.10353 -0.00103 -0.12517 -0.07922 -0.20433 1.89920 D24 0.94610 0.00130 -0.11168 -0.04774 -0.15940 0.78670 D25 -2.18852 0.00082 -0.12706 -0.06349 -0.19051 -2.37903 D26 0.00611 -0.00011 0.00946 0.00881 0.01828 0.02439 D27 3.13844 0.00067 0.01265 0.00725 0.01991 -3.12483 D28 -3.12819 -0.00061 -0.00659 -0.00766 -0.01427 3.14073 D29 0.00414 0.00017 -0.00340 -0.00923 -0.01264 -0.00850 Item Value Threshold Converged? Maximum Force 0.009595 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.408993 0.001800 NO RMS Displacement 0.094358 0.001200 NO Predicted change in Energy=-7.396664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140905 0.401013 0.383594 2 1 0 -0.094998 0.874042 1.317599 3 1 0 1.171776 0.376274 0.088592 4 6 0 -0.799250 -0.124814 -0.373649 5 1 0 -0.527981 -0.589001 -1.302472 6 6 0 -2.270725 -0.099947 -0.016925 7 1 0 -2.372343 0.421140 0.927874 8 1 0 -2.841364 0.450746 -0.760147 9 6 0 -2.857552 -1.513183 0.161592 10 1 0 -3.817687 -1.434790 0.667483 11 1 0 -2.205922 -2.080785 0.818255 12 6 0 -3.100478 -2.305061 -1.109502 13 1 0 -3.323271 -3.343431 -0.935230 14 6 0 -3.090295 -1.855739 -2.345597 15 1 0 -2.876417 -0.832998 -2.581312 16 1 0 -3.292754 -2.514160 -3.167292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073206 0.000000 3 H 1.072536 1.833834 0.000000 4 C 1.316739 2.086624 2.085593 0.000000 5 H 2.066483 3.031953 2.399164 1.073205 0.000000 6 C 2.495463 2.731921 3.476885 1.514301 2.220126 7 H 2.571587 2.354422 3.642414 2.113444 3.065371 8 H 3.194455 3.469687 4.102584 2.156590 2.593633 9 C 3.564291 3.829738 4.450939 2.539814 2.902498 10 H 4.372781 4.428518 5.339458 3.451225 3.926608 11 H 3.443232 3.665562 4.240093 2.687970 3.088428 12 C 4.478697 5.003040 5.184316 3.254321 3.098360 13 H 5.268840 5.769234 5.923670 4.128626 3.941497 14 C 4.793961 5.462829 5.391883 3.483327 3.042727 15 H 4.406550 5.084465 4.997859 3.112865 2.685167 16 H 5.735594 6.466823 6.235978 4.441957 3.850683 6 7 8 9 10 6 C 0.000000 7 H 1.083745 0.000000 8 H 1.086863 1.752219 0.000000 9 C 1.540607 2.136404 2.169535 0.000000 10 H 2.154834 2.366707 2.558628 1.088086 0.000000 11 H 2.150684 2.509849 3.050212 1.085357 1.742937 12 C 2.597063 3.480410 2.789921 1.517156 2.104622 13 H 3.531476 4.306671 3.828664 2.183969 2.540874 14 C 3.029391 4.051573 2.809892 2.541163 3.128090 15 H 2.735015 3.760498 2.228424 2.826045 3.435522 16 H 4.098509 5.121868 3.845617 3.503259 4.018220 11 12 13 14 15 11 H 0.000000 12 C 2.137002 0.000000 13 H 2.432582 1.076207 0.000000 14 C 3.292829 1.315266 2.063163 0.000000 15 H 3.682879 2.093656 3.035052 1.071123 0.000000 16 H 4.153746 2.077304 2.381328 1.072237 1.828391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635106 -0.342936 -0.286772 2 1 0 -3.153427 0.545250 0.020212 3 1 0 -3.204223 -1.096492 -0.795293 4 6 0 -1.350879 -0.503858 -0.044558 5 1 0 -0.864361 -1.405378 -0.364452 6 6 0 -0.504264 0.516573 0.686927 7 1 0 -1.147749 1.345184 0.958650 8 1 0 -0.099235 0.098923 1.604964 9 6 0 0.633813 1.074372 -0.188921 10 1 0 1.030643 1.972948 0.279074 11 1 0 0.220486 1.378854 -1.145190 12 6 0 1.814150 0.150828 -0.424796 13 1 0 2.487331 0.497437 -1.189589 14 6 0 2.092106 -0.968663 0.207188 15 1 0 1.461033 -1.363181 0.977517 16 1 0 2.970584 -1.531438 -0.040305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5932541 1.9154176 1.7150520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8333686396 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) = -231.689093067 A.U. after 12 cycles Convg = 0.9430D-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 -0.001730412 -0.001862276 -0.002128449 2 1 0.001806967 0.001249533 0.000979384 3 1 0.001056177 0.000176190 0.001858679 4 6 -0.001753764 0.003321333 -0.001258007 5 1 -0.001498630 -0.001773611 -0.001142469 6 6 0.003500190 -0.000128958 0.002155639 7 1 -0.001833425 0.001935172 -0.000301898 8 1 0.001295730 -0.000789223 0.001012553 9 6 -0.004363383 -0.002058222 -0.002768209 10 1 0.000359847 0.000646750 0.001613706 11 1 0.000127514 -0.000249741 -0.000625302 12 6 0.002785321 -0.000864725 0.003299157 13 1 -0.000278908 -0.000652424 -0.000721093 14 6 0.000985041 -0.000837865 0.001817711 15 1 0.000014499 0.000700783 -0.002088290 16 1 -0.000472765 0.001187285 -0.001703112 ------------------------------------------------------------------- Cartesian Forces: Max 0.004363383 RMS 0.001711122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003233289 RMS 0.001299865 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= 8.36D-01 RLast= 5.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00245 0.00474 0.01307 0.01703 Eigenvalues --- 0.02687 0.02709 0.02904 0.03606 0.04211 Eigenvalues --- 0.05016 0.05239 0.05701 0.09227 0.09895 Eigenvalues --- 0.12839 0.14041 0.14203 0.15964 0.16010 Eigenvalues --- 0.16013 0.16354 0.16837 0.20893 0.21989 Eigenvalues --- 0.22231 0.26811 0.28823 0.29626 0.35765 Eigenvalues --- 0.36948 0.37196 0.37229 0.37230 0.37234 Eigenvalues --- 0.37239 0.37269 0.37387 0.38205 0.50785 Eigenvalues --- 0.54075 0.711811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.92907642D-04. Quartic linear search produced a step of -0.06066. Iteration 1 RMS(Cart)= 0.04644840 RMS(Int)= 0.00086443 Iteration 2 RMS(Cart)= 0.00136157 RMS(Int)= 0.00006755 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00006755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00101 0.00009 0.00226 0.00236 2.03042 R2 2.02680 0.00050 0.00006 0.00116 0.00122 2.02802 R3 2.48828 0.00104 -0.00010 -0.00227 -0.00237 2.48591 R4 2.02806 0.00138 0.00011 0.00104 0.00116 2.02922 R5 2.86161 -0.00168 -0.00040 -0.00395 -0.00436 2.85726 R6 2.04798 0.00084 0.00001 0.00314 0.00315 2.05113 R7 2.05387 -0.00177 -0.00008 -0.00166 -0.00174 2.05213 R8 2.91132 0.00214 0.00105 0.00516 0.00621 2.91753 R9 2.05618 0.00048 -0.00002 0.00253 0.00251 2.05869 R10 2.05103 -0.00017 0.00010 0.00109 0.00118 2.05221 R11 2.86701 -0.00075 -0.00008 -0.00094 -0.00102 2.86599 R12 2.03374 0.00057 0.00008 0.00133 0.00141 2.03515 R13 2.48549 0.00222 -0.00006 -0.00103 -0.00109 2.48440 R14 2.02413 0.00113 -0.00012 0.00015 0.00003 2.02416 R15 2.02623 0.00067 0.00008 0.00139 0.00147 2.02771 A1 2.04971 -0.00274 -0.00070 -0.01389 -0.01460 2.03511 A2 2.11714 0.00160 0.00034 0.00819 0.00852 2.12566 A3 2.11633 0.00114 0.00036 0.00572 0.00608 2.12241 A4 2.08285 0.00084 0.00012 0.00178 0.00163 2.08448 A5 2.15529 0.00241 0.00047 0.00834 0.00854 2.16383 A6 2.04496 -0.00323 -0.00059 -0.00962 -0.01047 2.03449 A7 1.88008 0.00213 0.00040 0.01302 0.01337 1.89345 A8 1.93630 -0.00047 -0.00061 -0.00832 -0.00900 1.92730 A9 1.96315 -0.00227 0.00124 -0.00360 -0.00245 1.96070 A10 1.87895 -0.00105 -0.00046 -0.00554 -0.00593 1.87302 A11 1.88004 0.00143 0.00012 0.01253 0.01261 1.89265 A12 1.92201 0.00037 -0.00073 -0.00703 -0.00782 1.91419 A13 1.90064 -0.00026 -0.00065 0.00459 0.00386 1.90450 A14 1.89773 0.00097 -0.00017 -0.01036 -0.01053 1.88721 A15 2.02941 -0.00223 0.00173 0.00479 0.00647 2.03588 A16 1.86102 -0.00040 -0.00046 -0.00106 -0.00148 1.85953 A17 1.86068 0.00253 0.00009 0.00847 0.00849 1.86917 A18 1.90717 -0.00048 -0.00072 -0.00639 -0.00710 1.90007 A19 1.98349 0.00149 -0.00062 0.00135 0.00074 1.98423 A20 2.22413 -0.00131 0.00121 0.00527 0.00649 2.23061 A21 2.07533 -0.00018 -0.00058 -0.00658 -0.00716 2.06817 A22 2.13478 0.00125 0.00050 0.00827 0.00876 2.14354 A23 2.10478 0.00134 0.00025 0.00634 0.00659 2.11138 A24 2.04360 -0.00258 -0.00075 -0.01459 -0.01534 2.02826 D1 3.14009 0.00009 0.00010 0.01077 0.01095 -3.13215 D2 0.01245 -0.00083 -0.00077 -0.03282 -0.03366 -0.02121 D3 0.00267 -0.00027 -0.00020 0.00488 0.00475 0.00742 D4 -3.12498 -0.00119 -0.00107 -0.03871 -0.03985 3.11836 D5 0.01131 0.00104 0.00415 -0.00222 0.00190 0.01321 D6 2.06372 0.00078 0.00349 -0.00579 -0.00239 2.06134 D7 -2.05786 -0.00077 0.00298 -0.02394 -0.02101 -2.07887 D8 -3.11661 0.00010 0.00330 -0.04501 -0.04163 3.12495 D9 -1.06420 -0.00015 0.00264 -0.04858 -0.04591 -1.11011 D10 1.09740 -0.00170 0.00213 -0.06673 -0.06454 1.03287 D11 2.87936 0.00117 -0.00681 0.06707 0.06025 2.93960 D12 0.85798 0.00126 -0.00583 0.07148 0.06565 0.92364 D13 -1.30252 0.00275 -0.00601 0.08500 0.07900 -1.22352 D14 0.81016 -0.00104 -0.00814 0.04507 0.03690 0.84706 D15 -1.21121 -0.00095 -0.00716 0.04948 0.04230 -1.16891 D16 2.91147 0.00054 -0.00734 0.06300 0.05565 2.96712 D17 -1.23432 -0.00082 -0.00726 0.04834 0.04108 -1.19323 D18 3.02750 -0.00073 -0.00628 0.05274 0.04649 3.07398 D19 0.86699 0.00076 -0.00646 0.06626 0.05984 0.92683 D20 2.94232 -0.00007 0.01013 -0.08092 -0.07081 2.87151 D21 -0.22341 -0.00013 0.01202 -0.07922 -0.06722 -0.29062 D22 -1.21826 0.00006 0.01051 -0.06539 -0.05486 -1.27312 D23 1.89920 0.00000 0.01239 -0.06369 -0.05126 1.84793 D24 0.78670 0.00068 0.00967 -0.06533 -0.05567 0.73103 D25 -2.37903 0.00062 0.01156 -0.06363 -0.05208 -2.43110 D26 0.02439 0.00002 -0.00111 -0.00059 -0.00170 0.02270 D27 -3.12483 0.00055 -0.00121 0.00133 0.00012 -3.12471 D28 3.14073 -0.00002 0.00087 0.00129 0.00215 -3.14030 D29 -0.00850 0.00051 0.00077 0.00321 0.00397 -0.00452 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.166795 0.001800 NO RMS Displacement 0.046115 0.001200 NO Predicted change in Energy=-3.760977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145601 0.386339 0.356595 2 1 0 -0.050063 0.883194 1.288957 3 1 0 1.172762 0.322596 0.052299 4 6 0 -0.822917 -0.120698 -0.375110 5 1 0 -0.583479 -0.617143 -1.296682 6 6 0 -2.283248 -0.087049 0.015312 7 1 0 -2.373232 0.426404 0.967355 8 1 0 -2.857207 0.478688 -0.712551 9 6 0 -2.883498 -1.501612 0.164690 10 1 0 -3.860783 -1.426164 0.640128 11 1 0 -2.252002 -2.066662 0.843873 12 6 0 -3.068915 -2.300066 -1.111325 13 1 0 -3.235007 -3.350882 -0.943903 14 6 0 -3.069274 -1.854191 -2.348094 15 1 0 -2.910183 -0.823808 -2.593730 16 1 0 -3.226913 -2.519638 -3.174952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074453 0.000000 3 H 1.073181 1.827264 0.000000 4 C 1.315486 2.091464 2.088521 0.000000 5 H 2.066847 3.036622 2.405669 1.073817 0.000000 6 C 2.497974 2.747846 3.480399 1.511995 2.211683 7 H 2.592133 2.389393 3.663629 2.122501 3.068888 8 H 3.188802 3.471270 4.104877 2.147433 2.590733 9 C 3.574440 3.870352 4.449001 2.538563 2.864957 10 H 4.406435 4.502855 5.360996 3.458841 3.891847 11 H 3.464556 3.707868 4.250194 2.704622 3.076857 12 C 4.438994 5.000797 5.120957 3.214991 3.007321 13 H 5.204481 5.749516 5.823684 4.071339 3.824708 14 C 4.761380 5.462330 5.338086 3.455978 2.968995 15 H 4.416637 5.115604 4.998615 3.126231 2.671815 16 H 5.682461 6.449660 6.152282 4.401502 3.759671 6 7 8 9 10 6 C 0.000000 7 H 1.085411 0.000000 8 H 1.085942 1.749014 0.000000 9 C 1.543892 2.149857 2.166063 0.000000 10 H 2.161538 2.398311 2.542709 1.089413 0.000000 11 H 2.146243 2.499064 3.044263 1.085983 1.743538 12 C 2.604617 3.498360 2.815194 1.516616 2.111480 13 H 3.532499 4.320122 3.855109 2.184569 2.570076 14 C 3.053902 4.083845 2.856974 2.544191 3.120763 15 H 2.782617 3.812174 2.288698 2.840600 3.424078 16 H 4.121380 5.154283 3.897443 3.508207 4.018994 11 12 13 14 15 11 H 0.000000 12 C 2.131812 0.000000 13 H 2.410739 1.076954 0.000000 14 C 3.301777 1.314687 2.058957 0.000000 15 H 3.714162 2.098109 3.035382 1.071138 0.000000 16 H 4.160119 2.081281 2.380884 1.073016 1.820433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615673 -0.382720 -0.290567 2 1 0 -3.177090 0.491198 -0.015742 3 1 0 -3.153130 -1.157893 -0.802391 4 6 0 -1.334189 -0.497709 -0.016561 5 1 0 -0.807935 -1.384350 -0.316574 6 6 0 -0.518723 0.571253 0.675151 7 1 0 -1.171204 1.408061 0.903489 8 1 0 -0.128084 0.199405 1.617702 9 6 0 0.643095 1.083370 -0.203209 10 1 0 1.064092 1.980410 0.249452 11 1 0 0.233829 1.384267 -1.163064 12 6 0 1.792014 0.122006 -0.439615 13 1 0 2.437334 0.410462 -1.252134 14 6 0 2.080229 -0.970244 0.232936 15 1 0 1.485923 -1.321464 1.051949 16 1 0 2.935743 -1.565831 -0.021497 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3969798 1.9381200 1.7277160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8846773672 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) = -231.689427053 A.U. after 11 cycles Convg = 0.2935D-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 0.000405918 0.000195237 0.000323516 2 1 0.000625285 0.000234568 0.000295241 3 1 0.000301787 0.000557712 0.000318912 4 6 -0.000989366 -0.001605478 0.000158345 5 1 -0.001128328 -0.000383940 -0.000959595 6 6 0.000518440 0.001540766 -0.000942349 7 1 -0.001189972 0.000000870 -0.000769098 8 1 0.000289559 -0.000151157 0.000088645 9 6 -0.001630224 -0.001288677 0.000541727 10 1 0.001121196 0.000838381 0.000656102 11 1 -0.000385157 -0.000435079 -0.000611249 12 6 0.002132795 -0.001862303 0.002860134 13 1 -0.000456959 -0.000022356 -0.000205608 14 6 0.000718839 0.000588710 -0.000708582 15 1 0.000153133 0.001466298 -0.000573837 16 1 -0.000486945 0.000326448 -0.000472305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860134 RMS 0.000930027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004440304 RMS 0.001106503 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= 8.88D-01 RLast= 2.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00251 0.00481 0.01448 0.01713 Eigenvalues --- 0.02682 0.02790 0.02908 0.03620 0.04238 Eigenvalues --- 0.05013 0.05274 0.05459 0.09250 0.09932 Eigenvalues --- 0.12906 0.13592 0.14063 0.15942 0.15968 Eigenvalues --- 0.16017 0.16048 0.16464 0.21201 0.21897 Eigenvalues --- 0.22128 0.26101 0.27936 0.29032 0.35887 Eigenvalues --- 0.37054 0.37183 0.37226 0.37230 0.37233 Eigenvalues --- 0.37239 0.37276 0.37615 0.37729 0.49292 Eigenvalues --- 0.54027 0.670921000.000001000.000001000.00000 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=-2.39677630D-04. Quartic linear search produced a step of -0.04964. Iteration 1 RMS(Cart)= 0.01486121 RMS(Int)= 0.00010887 Iteration 2 RMS(Cart)= 0.00013042 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00025 -0.00012 0.00080 0.00068 2.03110 R2 2.02802 0.00017 -0.00006 0.00061 0.00055 2.02857 R3 2.48591 0.00188 0.00012 0.00075 0.00087 2.48677 R4 2.02922 0.00075 -0.00006 0.00099 0.00094 2.03016 R5 2.85726 -0.00077 0.00022 -0.00193 -0.00171 2.85555 R6 2.05113 -0.00058 -0.00016 -0.00097 -0.00113 2.05000 R7 2.05213 -0.00029 0.00009 -0.00134 -0.00125 2.05088 R8 2.91753 0.00005 -0.00031 0.00631 0.00600 2.92354 R9 2.05869 -0.00066 -0.00012 -0.00129 -0.00141 2.05728 R10 2.05221 -0.00038 -0.00006 -0.00092 -0.00098 2.05123 R11 2.86599 -0.00127 0.00005 -0.00018 -0.00013 2.86586 R12 2.03515 0.00006 -0.00007 -0.00011 -0.00018 2.03497 R13 2.48440 0.00246 0.00005 0.00202 0.00207 2.48647 R14 2.02416 0.00156 0.00000 0.00202 0.00201 2.02617 R15 2.02771 0.00023 -0.00007 0.00072 0.00064 2.02835 A1 2.03511 -0.00088 0.00072 -0.00622 -0.00550 2.02961 A2 2.12566 0.00051 -0.00042 0.00334 0.00291 2.12857 A3 2.12241 0.00037 -0.00030 0.00289 0.00258 2.12500 A4 2.08448 0.00087 -0.00008 0.00423 0.00414 2.08862 A5 2.16383 0.00092 -0.00042 0.00434 0.00390 2.16773 A6 2.03449 -0.00178 0.00052 -0.00825 -0.00775 2.02674 A7 1.89345 0.00153 -0.00066 0.00891 0.00825 1.90170 A8 1.92730 0.00024 0.00045 -0.00326 -0.00283 1.92447 A9 1.96070 -0.00206 0.00012 -0.00353 -0.00342 1.95728 A10 1.87302 -0.00052 0.00029 -0.00358 -0.00328 1.86974 A11 1.89265 0.00032 -0.00063 0.00484 0.00422 1.89687 A12 1.91419 0.00057 0.00039 -0.00309 -0.00272 1.91147 A13 1.90450 0.00001 -0.00019 -0.00122 -0.00139 1.90311 A14 1.88721 0.00212 0.00052 0.00260 0.00310 1.89030 A15 2.03588 -0.00444 -0.00032 -0.00777 -0.00810 2.02778 A16 1.85953 -0.00063 0.00007 -0.00016 -0.00008 1.85945 A17 1.86917 0.00264 -0.00042 0.01057 0.01016 1.87933 A18 1.90007 0.00053 0.00035 -0.00347 -0.00313 1.89694 A19 1.98423 0.00191 -0.00004 0.00792 0.00788 1.99211 A20 2.23061 -0.00334 -0.00032 -0.00780 -0.00813 2.22249 A21 2.06817 0.00143 0.00036 -0.00019 0.00016 2.06833 A22 2.14354 -0.00004 -0.00043 0.00187 0.00143 2.14497 A23 2.11138 0.00054 -0.00033 0.00342 0.00309 2.11446 A24 2.02826 -0.00049 0.00076 -0.00526 -0.00450 2.02376 D1 -3.13215 -0.00015 -0.00054 -0.00885 -0.00942 -3.14157 D2 -0.02121 0.00014 0.00167 0.00423 0.00593 -0.01528 D3 0.00742 0.00012 -0.00024 -0.00369 -0.00396 0.00346 D4 3.11836 0.00041 0.00198 0.00939 0.01140 3.12975 D5 0.01321 -0.00027 -0.00009 0.00026 0.00019 0.01340 D6 2.06134 0.00015 0.00012 -0.00065 -0.00052 2.06082 D7 -2.07887 -0.00040 0.00104 -0.00952 -0.00846 -2.08733 D8 3.12495 0.00005 0.00207 0.01318 0.01523 3.14018 D9 -1.11011 0.00047 0.00228 0.01228 0.01453 -1.09558 D10 1.03287 -0.00008 0.00320 0.00340 0.00659 1.03946 D11 2.93960 0.00054 -0.00299 -0.01575 -0.01875 2.92085 D12 0.92364 0.00014 -0.00326 -0.01632 -0.01959 0.90405 D13 -1.22352 0.00089 -0.00392 -0.00825 -0.01217 -1.23568 D14 0.84706 -0.00029 -0.00183 -0.02790 -0.02973 0.81732 D15 -1.16891 -0.00070 -0.00210 -0.02847 -0.03057 -1.19948 D16 2.96712 0.00006 -0.00276 -0.02039 -0.02315 2.94397 D17 -1.19323 -0.00017 -0.00204 -0.02465 -0.02669 -1.21992 D18 3.07398 -0.00058 -0.00231 -0.02522 -0.02752 3.04646 D19 0.92683 0.00018 -0.00297 -0.01714 -0.02010 0.90673 D20 2.87151 0.00064 0.00351 0.00953 0.01307 2.88458 D21 -0.29062 0.00037 0.00334 0.00526 0.00862 -0.28200 D22 -1.27312 -0.00029 0.00272 0.01097 0.01369 -1.25943 D23 1.84793 -0.00056 0.00254 0.00671 0.00924 1.85717 D24 0.73103 0.00060 0.00276 0.01454 0.01730 0.74833 D25 -2.43110 0.00033 0.00258 0.01028 0.01285 -2.41825 D26 0.02270 0.00009 0.00008 0.00326 0.00334 0.02604 D27 -3.12471 0.00058 -0.00001 0.00978 0.00977 -3.11494 D28 -3.14030 -0.00019 -0.00011 -0.00110 -0.00121 -3.14151 D29 -0.00452 0.00030 -0.00020 0.00541 0.00522 0.00070 Item Value Threshold Converged? Maximum Force 0.004440 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.042569 0.001800 NO RMS Displacement 0.014878 0.001200 NO Predicted change in Energy=-1.215103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144996 0.388750 0.354916 2 1 0 -0.048882 0.898898 1.280865 3 1 0 1.172887 0.328843 0.051285 4 6 0 -0.822628 -0.130982 -0.369855 5 1 0 -0.586973 -0.633236 -1.289831 6 6 0 -2.284335 -0.091764 0.011286 7 1 0 -2.389076 0.437299 0.952531 8 1 0 -2.851597 0.460808 -0.730810 9 6 0 -2.883789 -1.509105 0.170104 10 1 0 -3.854875 -1.431600 0.656085 11 1 0 -2.246447 -2.075549 0.841797 12 6 0 -3.070562 -2.303748 -1.108011 13 1 0 -3.247727 -3.354337 -0.951483 14 6 0 -3.063764 -1.844950 -2.341195 15 1 0 -2.894661 -0.812909 -2.577660 16 1 0 -3.230924 -2.497111 -3.177159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073471 1.824705 0.000000 4 C 1.315945 2.093851 2.090665 0.000000 5 H 2.070127 3.040634 2.412736 1.074313 0.000000 6 C 2.500125 2.755085 3.482943 1.511090 2.206159 7 H 2.604039 2.407776 3.675811 2.127300 3.069496 8 H 3.188034 3.477639 4.101897 2.144112 2.576424 9 C 3.579043 3.881877 4.455198 2.537551 2.859007 10 H 4.404922 4.506346 5.361281 3.455240 3.886278 11 H 3.468259 3.724166 4.254157 2.697537 3.062345 12 C 4.441792 5.009414 5.126535 3.212319 2.998648 13 H 5.218041 5.771135 5.840649 4.075465 3.820796 14 C 4.749165 5.453213 5.329029 3.441883 2.950951 15 H 4.391298 5.090870 4.975932 3.103667 2.648813 16 H 5.674555 6.444551 6.148367 4.390832 3.745199 6 7 8 9 10 6 C 0.000000 7 H 1.084813 0.000000 8 H 1.085279 1.745885 0.000000 9 C 1.547069 2.155324 2.166388 0.000000 10 H 2.162757 2.393581 2.551715 1.088665 0.000000 11 H 2.150950 2.519328 3.045063 1.085466 1.742470 12 C 2.600741 3.496226 2.798749 1.516548 2.118448 13 H 3.535453 4.328863 3.841997 2.189815 2.578725 14 C 3.035678 4.063557 2.820439 2.540040 3.127364 15 H 2.755938 3.779006 2.243895 2.834610 3.429562 16 H 4.104620 5.135543 3.857175 3.507253 4.027206 11 12 13 14 15 11 H 0.000000 12 C 2.129082 0.000000 13 H 2.419445 1.076859 0.000000 14 C 3.294331 1.315783 2.059949 0.000000 15 H 3.702314 2.100813 3.037756 1.072204 0.000000 16 H 4.159196 2.084341 2.385110 1.073355 1.819068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616853 -0.377140 -0.288536 2 1 0 -3.182171 0.489349 0.002726 3 1 0 -3.159205 -1.148018 -0.802289 4 6 0 -1.332044 -0.490613 -0.027576 5 1 0 -0.802737 -1.373221 -0.335775 6 6 0 -0.512156 0.564606 0.677895 7 1 0 -1.156615 1.398788 0.934087 8 1 0 -0.113385 0.171508 1.607565 9 6 0 0.647972 1.086773 -0.202370 10 1 0 1.061092 1.986035 0.251339 11 1 0 0.239628 1.384915 -1.162893 12 6 0 1.794152 0.122515 -0.439848 13 1 0 2.452584 0.410087 -1.241966 14 6 0 2.065576 -0.975562 0.232344 15 1 0 1.458401 -1.327141 1.043117 16 1 0 2.922532 -1.575777 -0.007364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3979886 1.9431718 1.7320573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9751219002 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) = -231.689576548 A.U. after 10 cycles Convg = 0.6193D-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 0.000420532 0.000348841 0.000260298 2 1 0.000090408 -0.000122183 0.000101090 3 1 0.000014760 0.000057084 0.000049176 4 6 -0.000650898 -0.000167124 -0.000345150 5 1 -0.000345842 -0.000536266 -0.000216501 6 6 -0.000111606 -0.000169375 -0.000388182 7 1 -0.000488248 -0.000313965 -0.000154495 8 1 -0.000008016 0.000069372 -0.000064058 9 6 -0.000012947 -0.000253417 0.000332942 10 1 0.000447745 0.000310763 0.000004460 11 1 -0.000037891 -0.000071849 0.000061063 12 6 0.000780552 -0.000263041 0.000969595 13 1 -0.000333891 0.000109515 0.000209825 14 6 0.000256840 0.000419869 -0.000674669 15 1 -0.000010288 0.000574592 -0.000113459 16 1 -0.000011211 0.000007185 -0.000031935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969595 RMS 0.000332365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002183153 RMS 0.000497462 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 10 11 12 Trust test= 1.23D+00 RLast= 8.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00249 0.00506 0.01533 0.01708 Eigenvalues --- 0.02708 0.02799 0.02934 0.03653 0.04251 Eigenvalues --- 0.04969 0.05279 0.05531 0.09209 0.09718 Eigenvalues --- 0.12838 0.13713 0.14299 0.15576 0.15974 Eigenvalues --- 0.16018 0.16077 0.16449 0.21137 0.21981 Eigenvalues --- 0.22053 0.23852 0.28150 0.29175 0.35060 Eigenvalues --- 0.37054 0.37110 0.37209 0.37229 0.37234 Eigenvalues --- 0.37256 0.37266 0.37446 0.37877 0.41973 Eigenvalues --- 0.54023 0.622021000.000001000.000001000.00000 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=-5.83839307D-05. Quartic linear search produced a step of 0.30519. Iteration 1 RMS(Cart)= 0.01603406 RMS(Int)= 0.00006664 Iteration 2 RMS(Cart)= 0.00009745 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00001 0.00021 -0.00013 0.00008 2.03118 R2 2.02857 0.00000 0.00017 -0.00004 0.00012 2.02869 R3 2.48677 0.00072 0.00026 0.00043 0.00070 2.48747 R4 2.03016 0.00036 0.00029 0.00018 0.00047 2.03063 R5 2.85555 -0.00041 -0.00052 -0.00042 -0.00094 2.85461 R6 2.05000 -0.00024 -0.00034 -0.00070 -0.00104 2.04896 R7 2.05088 0.00008 -0.00038 0.00017 -0.00021 2.05067 R8 2.92354 -0.00110 0.00183 -0.00259 -0.00075 2.92278 R9 2.05728 -0.00038 -0.00043 -0.00120 -0.00163 2.05565 R10 2.05123 0.00005 -0.00030 0.00009 -0.00020 2.05103 R11 2.86586 -0.00083 -0.00004 -0.00025 -0.00029 2.86557 R12 2.03497 -0.00002 -0.00006 -0.00041 -0.00047 2.03450 R13 2.48647 0.00112 0.00063 0.00134 0.00197 2.48844 R14 2.02617 0.00058 0.00061 0.00024 0.00085 2.02702 R15 2.02835 0.00002 0.00020 -0.00001 0.00019 2.02854 A1 2.02961 -0.00010 -0.00168 0.00042 -0.00126 2.02835 A2 2.12857 0.00006 0.00089 -0.00034 0.00054 2.12911 A3 2.12500 0.00005 0.00079 -0.00006 0.00072 2.12572 A4 2.08862 0.00032 0.00126 0.00129 0.00253 2.09114 A5 2.16773 0.00031 0.00119 0.00045 0.00162 2.16935 A6 2.02674 -0.00063 -0.00236 -0.00194 -0.00433 2.02242 A7 1.90170 0.00083 0.00252 0.00299 0.00551 1.90721 A8 1.92447 0.00014 -0.00086 0.00053 -0.00034 1.92413 A9 1.95728 -0.00107 -0.00104 -0.00223 -0.00328 1.95400 A10 1.86974 -0.00016 -0.00100 0.00123 0.00023 1.86997 A11 1.89687 -0.00005 0.00129 -0.00260 -0.00131 1.89555 A12 1.91147 0.00035 -0.00083 0.00021 -0.00063 1.91084 A13 1.90311 0.00014 -0.00042 -0.00237 -0.00279 1.90032 A14 1.89030 0.00084 0.00094 0.00150 0.00244 1.89275 A15 2.02778 -0.00218 -0.00247 -0.00493 -0.00741 2.02037 A16 1.85945 -0.00027 -0.00003 0.00193 0.00190 1.86135 A17 1.87933 0.00106 0.00310 0.00085 0.00393 1.88326 A18 1.89694 0.00054 -0.00095 0.00359 0.00263 1.89957 A19 1.99211 0.00031 0.00241 0.00035 0.00275 1.99486 A20 2.22249 -0.00104 -0.00248 -0.00144 -0.00392 2.21856 A21 2.06833 0.00072 0.00005 0.00102 0.00106 2.06939 A22 2.14497 -0.00003 0.00044 0.00033 0.00076 2.14573 A23 2.11446 0.00004 0.00094 -0.00063 0.00031 2.11477 A24 2.02376 -0.00001 -0.00137 0.00031 -0.00107 2.02269 D1 -3.14157 0.00020 -0.00288 0.01441 0.01153 -3.13003 D2 -0.01528 0.00008 0.00181 -0.00126 0.00055 -0.01473 D3 0.00346 0.00008 -0.00121 0.00608 0.00487 0.00834 D4 3.12975 -0.00004 0.00348 -0.00959 -0.00612 3.12364 D5 0.01340 -0.00018 0.00006 -0.00384 -0.00379 0.00961 D6 2.06082 0.00020 -0.00016 -0.00027 -0.00043 2.06039 D7 -2.08733 0.00001 -0.00258 -0.00117 -0.00375 -2.09108 D8 3.14018 -0.00028 0.00465 -0.01898 -0.01433 3.12585 D9 -1.09558 0.00010 0.00443 -0.01541 -0.01097 -1.10655 D10 1.03946 -0.00010 0.00201 -0.01631 -0.01429 1.02516 D11 2.92085 0.00036 -0.00572 0.01356 0.00783 2.92868 D12 0.90405 0.00015 -0.00598 0.01173 0.00575 0.90980 D13 -1.23568 0.00032 -0.00371 0.00929 0.00558 -1.23010 D14 0.81732 0.00003 -0.00907 0.01298 0.00389 0.82122 D15 -1.19948 -0.00018 -0.00933 0.01114 0.00181 -1.19767 D16 2.94397 -0.00002 -0.00707 0.00871 0.00165 2.94562 D17 -1.21992 0.00005 -0.00814 0.01286 0.00471 -1.21521 D18 3.04646 -0.00016 -0.00840 0.01103 0.00263 3.04910 D19 0.90673 0.00001 -0.00614 0.00859 0.00247 0.90920 D20 2.88458 0.00032 0.00399 0.01540 0.01940 2.90398 D21 -0.28200 0.00023 0.00263 0.01195 0.01459 -0.26741 D22 -1.25943 -0.00017 0.00418 0.00954 0.01371 -1.24572 D23 1.85717 -0.00026 0.00282 0.00610 0.00891 1.86608 D24 0.74833 0.00034 0.00528 0.01407 0.01936 0.76769 D25 -2.41825 0.00025 0.00392 0.01063 0.01455 -2.40370 D26 0.02604 -0.00004 0.00102 -0.00214 -0.00112 0.02492 D27 -3.11494 0.00006 0.00298 -0.00296 0.00002 -3.11492 D28 -3.14151 -0.00014 -0.00037 -0.00572 -0.00609 3.13559 D29 0.00070 -0.00004 0.00159 -0.00654 -0.00495 -0.00425 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.057653 0.001800 NO RMS Displacement 0.016057 0.001200 NO Predicted change in Energy=-3.787526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140935 0.388550 0.340633 2 1 0 -0.045375 0.903124 1.265733 3 1 0 1.167378 0.322243 0.033227 4 6 0 -0.832428 -0.134543 -0.374643 5 1 0 -0.605327 -0.650956 -1.289205 6 6 0 -2.291403 -0.093998 0.014772 7 1 0 -2.396242 0.435148 0.955324 8 1 0 -2.862794 0.455129 -0.726548 9 6 0 -2.886113 -1.512450 0.177576 10 1 0 -3.857058 -1.433628 0.661694 11 1 0 -2.248279 -2.077151 0.850096 12 6 0 -3.067067 -2.302270 -1.104181 13 1 0 -3.259309 -3.351005 -0.954894 14 6 0 -3.043536 -1.835388 -2.335235 15 1 0 -2.864152 -0.802913 -2.564161 16 1 0 -3.207587 -2.480584 -3.177325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074853 0.000000 3 H 1.073536 1.824079 0.000000 4 C 1.316314 2.094527 2.091468 0.000000 5 H 2.072161 3.042437 2.416283 1.074561 0.000000 6 C 2.501061 2.757499 3.483785 1.510594 2.203046 7 H 2.610993 2.417009 3.682716 2.130463 3.070002 8 H 3.188369 3.479617 4.103316 2.143347 2.576076 9 C 3.578184 3.884441 4.451710 2.534007 2.845277 10 H 4.405378 4.511563 5.359385 3.451087 3.871994 11 H 3.470962 3.729288 4.253361 2.697841 3.051219 12 C 4.429365 5.002166 5.110018 3.197636 2.970056 13 H 5.217693 5.775654 5.836497 4.070881 3.800744 14 C 4.716675 5.427282 5.291198 3.409661 2.905498 15 H 4.346028 5.052144 4.926016 3.060818 2.598248 16 H 5.640971 6.417930 6.107684 4.358934 3.699228 6 7 8 9 10 6 C 0.000000 7 H 1.084262 0.000000 8 H 1.085166 1.745498 0.000000 9 C 1.546671 2.153602 2.165491 0.000000 10 H 2.159720 2.390089 2.546210 1.087804 0.000000 11 H 2.152330 2.518852 3.045634 1.085358 1.742925 12 C 2.594258 3.490705 2.790624 1.516397 2.120598 13 H 3.533439 4.327675 3.833540 2.191358 2.578177 14 C 3.020046 4.049951 2.804819 2.538364 3.131264 15 H 2.735233 3.760121 2.226992 2.832145 3.433628 16 H 4.089580 5.122359 3.839739 3.506563 4.031872 11 12 13 14 15 11 H 0.000000 12 C 2.130796 0.000000 13 H 2.429583 1.076610 0.000000 14 C 3.291993 1.316825 2.061309 0.000000 15 H 3.695962 2.102566 3.039517 1.072655 0.000000 16 H 4.159706 2.085538 2.387364 1.073455 1.818927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607900 -0.380975 -0.287985 2 1 0 -3.178871 0.482864 0.000258 3 1 0 -3.144932 -1.153523 -0.804943 4 6 0 -1.322193 -0.486202 -0.026136 5 1 0 -0.782925 -1.361088 -0.339899 6 6 0 -0.507171 0.573841 0.676674 7 1 0 -1.149560 1.409718 0.930189 8 1 0 -0.106958 0.184352 1.607112 9 6 0 0.651889 1.092300 -0.206486 10 1 0 1.066462 1.989533 0.247850 11 1 0 0.244707 1.390095 -1.167487 12 6 0 1.790701 0.118128 -0.437904 13 1 0 2.464124 0.403480 -1.227946 14 6 0 2.040523 -0.986342 0.234229 15 1 0 1.420027 -1.333313 1.037462 16 1 0 2.892834 -1.596612 0.003050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3382424 1.9634590 1.7441536 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 219.2557148661 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) = -231.689607018 A.U. after 10 cycles Convg = 0.4373D-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 0.000193975 -0.000121117 0.000181764 2 1 -0.000080241 0.000146808 -0.000115903 3 1 -0.000067252 0.000077481 -0.000115078 4 6 -0.000040533 -0.000443610 0.000394107 5 1 0.000063284 0.000179277 -0.000113000 6 6 -0.000024564 -0.000318429 -0.000147246 7 1 0.000025363 0.000133618 0.000080059 8 1 -0.000148880 0.000102827 0.000022742 9 6 0.000232370 0.000320079 -0.000588078 10 1 -0.000136251 -0.000184403 0.000111036 11 1 0.000026719 -0.000092676 0.000034064 12 6 -0.000085632 0.000418536 -0.000074982 13 1 0.000019295 -0.000083581 0.000182104 14 6 0.000069432 -0.000172652 0.000032323 15 1 0.000032798 0.000073100 0.000029143 16 1 -0.000079884 -0.000035257 0.000086947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588078 RMS 0.000182543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000324627 RMS 0.000119988 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 10 11 12 13 Trust test= 8.04D-01 RLast= 5.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00237 0.00499 0.01673 0.01708 Eigenvalues --- 0.02755 0.02810 0.03048 0.03688 0.04240 Eigenvalues --- 0.05001 0.05316 0.05384 0.09180 0.09890 Eigenvalues --- 0.12957 0.13395 0.14122 0.15747 0.15991 Eigenvalues --- 0.16016 0.16113 0.16574 0.20806 0.22029 Eigenvalues --- 0.22348 0.25955 0.28328 0.29218 0.34501 Eigenvalues --- 0.37045 0.37174 0.37226 0.37230 0.37240 Eigenvalues --- 0.37256 0.37270 0.37574 0.37705 0.39965 Eigenvalues --- 0.54085 0.621051000.000001000.000001000.00000 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=-1.11046602D-05. Quartic linear search produced a step of -0.16591. Iteration 1 RMS(Cart)= 0.00970252 RMS(Int)= 0.00004719 Iteration 2 RMS(Cart)= 0.00007155 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03118 -0.00002 -0.00001 0.00004 0.00003 2.03121 R2 2.02869 -0.00004 -0.00002 -0.00004 -0.00006 2.02863 R3 2.48747 0.00005 -0.00012 0.00037 0.00025 2.48772 R4 2.03063 0.00002 -0.00008 0.00026 0.00019 2.03081 R5 2.85461 0.00001 0.00016 -0.00030 -0.00015 2.85446 R6 2.04896 0.00013 0.00017 0.00006 0.00024 2.04919 R7 2.05067 0.00011 0.00004 0.00009 0.00013 2.05079 R8 2.92278 -0.00027 0.00012 -0.00079 -0.00067 2.92211 R9 2.05565 0.00016 0.00027 -0.00001 0.00026 2.05591 R10 2.05103 0.00009 0.00003 0.00017 0.00020 2.05123 R11 2.86557 -0.00031 0.00005 -0.00120 -0.00116 2.86442 R12 2.03450 0.00010 0.00008 0.00018 0.00026 2.03476 R13 2.48844 -0.00019 -0.00033 0.00026 -0.00006 2.48838 R14 2.02702 0.00007 -0.00014 0.00033 0.00019 2.02721 R15 2.02854 -0.00003 -0.00003 -0.00001 -0.00004 2.02849 A1 2.02835 0.00009 0.00021 -0.00009 0.00011 2.02846 A2 2.12911 -0.00004 -0.00009 0.00012 0.00003 2.12914 A3 2.12572 -0.00005 -0.00012 -0.00001 -0.00014 2.12558 A4 2.09114 -0.00009 -0.00042 0.00022 -0.00020 2.09094 A5 2.16935 0.00001 -0.00027 0.00055 0.00027 2.16962 A6 2.02242 0.00008 0.00072 -0.00064 0.00007 2.02249 A7 1.90721 -0.00010 -0.00091 0.00115 0.00024 1.90745 A8 1.92413 0.00014 0.00006 0.00046 0.00052 1.92465 A9 1.95400 -0.00005 0.00054 -0.00082 -0.00027 1.95372 A10 1.86997 -0.00006 -0.00004 -0.00085 -0.00089 1.86908 A11 1.89555 0.00011 0.00022 0.00041 0.00063 1.89618 A12 1.91084 -0.00005 0.00011 -0.00035 -0.00024 1.91059 A13 1.90032 0.00006 0.00046 0.00022 0.00068 1.90101 A14 1.89275 -0.00007 -0.00041 0.00053 0.00013 1.89287 A15 2.02037 0.00032 0.00123 0.00000 0.00123 2.02160 A16 1.86135 -0.00001 -0.00031 -0.00043 -0.00074 1.86060 A17 1.88326 -0.00021 -0.00065 0.00022 -0.00042 1.88284 A18 1.89957 -0.00011 -0.00044 -0.00059 -0.00103 1.89854 A19 1.99486 -0.00032 -0.00046 -0.00097 -0.00143 1.99343 A20 2.21856 0.00029 0.00065 0.00050 0.00115 2.21971 A21 2.06939 0.00003 -0.00018 0.00045 0.00027 2.06967 A22 2.14573 0.00000 -0.00013 0.00038 0.00025 2.14598 A23 2.11477 -0.00009 -0.00005 -0.00029 -0.00035 2.11442 A24 2.02269 0.00009 0.00018 -0.00008 0.00009 2.02278 D1 -3.13003 -0.00025 -0.00191 -0.00697 -0.00889 -3.13892 D2 -0.01473 -0.00008 -0.00009 -0.00100 -0.00109 -0.01582 D3 0.00834 0.00003 -0.00081 -0.00033 -0.00114 0.00719 D4 3.12364 0.00020 0.00101 0.00564 0.00666 3.13030 D5 0.00961 -0.00009 0.00063 -0.01690 -0.01627 -0.00666 D6 2.06039 -0.00013 0.00007 -0.01697 -0.01690 2.04349 D7 -2.09108 -0.00012 0.00062 -0.01766 -0.01704 -2.10811 D8 3.12585 0.00007 0.00238 -0.01112 -0.00875 3.11710 D9 -1.10655 0.00003 0.00182 -0.01120 -0.00938 -1.11593 D10 1.02516 0.00004 0.00237 -0.01189 -0.00952 1.01565 D11 2.92868 -0.00011 -0.00130 -0.00583 -0.00713 2.92156 D12 0.90980 -0.00008 -0.00095 -0.00572 -0.00668 0.90312 D13 -1.23010 -0.00011 -0.00093 -0.00536 -0.00629 -1.23639 D14 0.82122 -0.00002 -0.00065 -0.00703 -0.00767 0.81354 D15 -1.19767 0.00000 -0.00030 -0.00692 -0.00722 -1.20489 D16 2.94562 -0.00002 -0.00027 -0.00656 -0.00684 2.93878 D17 -1.21521 0.00001 -0.00078 -0.00604 -0.00682 -1.22203 D18 3.04910 0.00004 -0.00044 -0.00594 -0.00638 3.04272 D19 0.90920 0.00001 -0.00041 -0.00558 -0.00599 0.90321 D20 2.90398 -0.00002 -0.00322 0.01097 0.00775 2.91172 D21 -0.26741 -0.00002 -0.00242 0.01001 0.00759 -0.25983 D22 -1.24572 0.00012 -0.00227 0.01143 0.00915 -1.23657 D23 1.86608 0.00012 -0.00148 0.01047 0.00899 1.87507 D24 0.76769 -0.00007 -0.00321 0.01073 0.00752 0.77521 D25 -2.40370 -0.00007 -0.00241 0.00977 0.00736 -2.39634 D26 0.02492 0.00002 0.00019 0.00027 0.00046 0.02538 D27 -3.11492 0.00007 0.00000 0.00228 0.00228 -3.11264 D28 3.13559 0.00001 0.00101 -0.00074 0.00027 3.13585 D29 -0.00425 0.00007 0.00082 0.00127 0.00209 -0.00216 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.040422 0.001800 NO RMS Displacement 0.009686 0.001200 NO Predicted change in Energy=-6.727260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141885 0.395517 0.341068 2 1 0 -0.047785 0.924515 1.257327 3 1 0 1.168495 0.332211 0.033689 4 6 0 -0.828719 -0.140898 -0.368312 5 1 0 -0.598790 -0.664432 -1.278223 6 6 0 -2.288657 -0.098284 0.016950 7 1 0 -2.395621 0.430573 0.957569 8 1 0 -2.857484 0.452600 -0.725137 9 6 0 -2.885799 -1.515738 0.176135 10 1 0 -3.854984 -1.437460 0.664159 11 1 0 -2.247040 -2.084606 0.844422 12 6 0 -3.072773 -2.301470 -1.106546 13 1 0 -3.274299 -3.348651 -0.957604 14 6 0 -3.044729 -1.834132 -2.337297 15 1 0 -2.855952 -0.803152 -2.565873 16 1 0 -3.216105 -2.477287 -3.179460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074869 0.000000 3 H 1.073507 1.824130 0.000000 4 C 1.316447 2.094675 2.091482 0.000000 5 H 2.072244 3.042593 2.416135 1.074660 0.000000 6 C 2.501285 2.757926 3.483892 1.510517 2.203099 7 H 2.611559 2.417885 3.683226 2.130662 3.070245 8 H 3.183751 3.470919 4.098636 2.143701 2.579799 9 C 3.584267 3.895913 4.457859 2.533414 2.840825 10 H 4.408985 4.519462 5.363261 3.450413 3.869524 11 H 3.480135 3.749936 4.261945 2.694505 3.039612 12 C 4.438846 5.014522 5.121013 3.201381 2.971525 13 H 5.232175 5.794502 5.854043 4.076494 3.803442 14 C 4.722233 5.432598 5.297723 3.413890 2.910747 15 H 4.344438 5.048514 4.923712 3.062275 2.602319 16 H 5.650064 6.426164 6.119013 4.365877 3.708299 6 7 8 9 10 6 C 0.000000 7 H 1.084386 0.000000 8 H 1.085233 1.745079 0.000000 9 C 1.546316 2.153843 2.165051 0.000000 10 H 2.160012 2.388593 2.549014 1.087940 0.000000 11 H 2.152189 2.522104 3.045254 1.085464 1.742636 12 C 2.594439 3.490439 2.788678 1.515785 2.119850 13 H 3.533572 4.326950 3.831094 2.189947 2.572929 14 C 3.021141 4.050478 2.804151 2.538498 3.134102 15 H 2.736721 3.761466 2.228279 2.833245 3.439988 16 H 4.091070 5.122875 3.838821 3.506237 4.032718 11 12 13 14 15 11 H 0.000000 12 C 2.129587 0.000000 13 H 2.429067 1.076747 0.000000 14 C 3.289739 1.316791 2.061558 0.000000 15 H 3.693644 2.102761 3.039919 1.072754 0.000000 16 H 4.157513 2.085288 2.387322 1.073432 1.819045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613011 -0.380311 -0.282993 2 1 0 -3.185842 0.476287 0.022699 3 1 0 -3.152184 -1.151877 -0.799129 4 6 0 -1.324104 -0.481964 -0.035166 5 1 0 -0.785006 -1.353346 -0.359142 6 6 0 -0.507418 0.573149 0.672947 7 1 0 -1.147911 1.409856 0.929041 8 1 0 -0.109742 0.179616 1.602848 9 6 0 0.654449 1.091010 -0.206245 10 1 0 1.066741 1.989732 0.247548 11 1 0 0.250927 1.386993 -1.169467 12 6 0 1.795128 0.118869 -0.432957 13 1 0 2.474274 0.409798 -1.216222 14 6 0 2.041102 -0.989036 0.234863 15 1 0 1.414749 -1.341683 1.031182 16 1 0 2.897113 -1.595675 0.007947 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3632409 1.9588087 1.7396550 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 219.2075393755 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) = -231.689613710 A.U. after 9 cycles Convg = 0.8656D-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 -0.000008810 0.000218219 -0.000148695 2 1 -0.000046305 -0.000147091 0.000034719 3 1 -0.000027729 -0.000090515 -0.000012866 4 6 0.000083044 0.000178311 0.000115878 5 1 0.000047178 -0.000080839 0.000067024 6 6 -0.000134873 -0.000361462 -0.000054991 7 1 0.000096140 0.000034685 0.000046440 8 1 -0.000046386 0.000074278 -0.000058692 9 6 0.000203797 0.000221817 -0.000144186 10 1 -0.000073814 -0.000127009 0.000036345 11 1 0.000009333 -0.000033328 0.000103800 12 6 -0.000133407 0.000236991 -0.000191449 13 1 0.000003053 -0.000019760 0.000065985 14 6 -0.000038707 -0.000067931 0.000022705 15 1 0.000023351 0.000008617 0.000070258 16 1 0.000044136 -0.000044982 0.000047727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361462 RMS 0.000114116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173301 RMS 0.000063072 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 10 11 12 13 14 Trust test= 9.95D-01 RLast= 4.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00206 0.00488 0.01683 0.01743 Eigenvalues --- 0.02782 0.02886 0.03682 0.03917 0.04656 Eigenvalues --- 0.05037 0.05294 0.05471 0.09315 0.09729 Eigenvalues --- 0.12893 0.13782 0.14175 0.15766 0.15972 Eigenvalues --- 0.16008 0.16093 0.16450 0.21050 0.22160 Eigenvalues --- 0.22383 0.25591 0.28226 0.29273 0.34309 Eigenvalues --- 0.37035 0.37183 0.37220 0.37228 0.37231 Eigenvalues --- 0.37264 0.37275 0.37544 0.37801 0.39195 Eigenvalues --- 0.54072 0.631071000.000001000.000001000.00000 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=-3.23120676D-06. Quartic linear search produced a step of -0.01056. Iteration 1 RMS(Cart)= 0.00486364 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03121 -0.00003 0.00000 -0.00008 -0.00008 2.03113 R2 2.02863 -0.00002 0.00000 -0.00006 -0.00006 2.02858 R3 2.48772 -0.00014 0.00000 -0.00004 -0.00004 2.48768 R4 2.03081 -0.00001 0.00000 0.00003 0.00003 2.03084 R5 2.85446 0.00003 0.00000 0.00016 0.00016 2.85463 R6 2.04919 0.00005 0.00000 0.00009 0.00009 2.04928 R7 2.05079 0.00010 0.00000 0.00021 0.00021 2.05101 R8 2.92211 -0.00017 0.00001 -0.00056 -0.00055 2.92156 R9 2.05591 0.00007 0.00000 0.00016 0.00015 2.05606 R10 2.05123 0.00009 0.00000 0.00020 0.00020 2.05143 R11 2.86442 -0.00006 0.00001 -0.00045 -0.00044 2.86398 R12 2.03476 0.00003 0.00000 0.00012 0.00012 2.03487 R13 2.48838 -0.00017 0.00000 -0.00019 -0.00019 2.48819 R14 2.02721 0.00000 0.00000 0.00006 0.00005 2.02727 R15 2.02849 -0.00002 0.00000 -0.00005 -0.00005 2.02844 A1 2.02846 0.00009 0.00000 0.00058 0.00058 2.02904 A2 2.12914 -0.00005 0.00000 -0.00029 -0.00029 2.12885 A3 2.12558 -0.00004 0.00000 -0.00028 -0.00028 2.12530 A4 2.09094 -0.00005 0.00000 -0.00031 -0.00031 2.09064 A5 2.16962 0.00003 0.00000 0.00007 0.00007 2.16969 A6 2.02249 0.00002 0.00000 0.00023 0.00023 2.02272 A7 1.90745 -0.00011 0.00000 -0.00092 -0.00092 1.90653 A8 1.92465 -0.00001 -0.00001 0.00017 0.00016 1.92481 A9 1.95372 0.00009 0.00000 0.00039 0.00039 1.95411 A10 1.86908 0.00002 0.00001 -0.00013 -0.00012 1.86895 A11 1.89618 0.00003 -0.00001 0.00036 0.00035 1.89653 A12 1.91059 -0.00002 0.00000 0.00012 0.00012 1.91071 A13 1.90101 0.00010 -0.00001 0.00070 0.00069 1.90170 A14 1.89287 0.00000 0.00000 0.00044 0.00044 1.89331 A15 2.02160 -0.00002 -0.00001 0.00018 0.00017 2.02177 A16 1.86060 -0.00005 0.00001 -0.00070 -0.00069 1.85991 A17 1.88284 -0.00008 0.00000 -0.00061 -0.00061 1.88223 A18 1.89854 0.00004 0.00001 -0.00010 -0.00008 1.89846 A19 1.99343 -0.00011 0.00002 -0.00066 -0.00065 1.99279 A20 2.21971 0.00009 -0.00001 0.00042 0.00041 2.22012 A21 2.06967 0.00002 0.00000 0.00027 0.00026 2.06993 A22 2.14598 -0.00006 0.00000 -0.00034 -0.00034 2.14564 A23 2.11442 -0.00003 0.00000 -0.00029 -0.00028 2.11414 A24 2.02278 0.00009 0.00000 0.00062 0.00062 2.02340 D1 -3.13892 0.00014 0.00009 0.00288 0.00298 -3.13594 D2 -0.01582 0.00010 0.00001 0.00247 0.00248 -0.01333 D3 0.00719 -0.00004 0.00001 -0.00098 -0.00096 0.00623 D4 3.13030 -0.00008 -0.00007 -0.00139 -0.00146 3.12884 D5 -0.00666 0.00003 0.00017 -0.00448 -0.00431 -0.01096 D6 2.04349 -0.00002 0.00018 -0.00509 -0.00491 2.03858 D7 -2.10811 0.00001 0.00018 -0.00455 -0.00437 -2.11249 D8 3.11710 -0.00001 0.00009 -0.00488 -0.00479 3.11232 D9 -1.11593 -0.00006 0.00010 -0.00549 -0.00539 -1.12133 D10 1.01565 -0.00003 0.00010 -0.00496 -0.00486 1.01079 D11 2.92156 -0.00002 0.00008 -0.00499 -0.00491 2.91664 D12 0.90312 -0.00002 0.00007 -0.00477 -0.00470 0.89842 D13 -1.23639 -0.00006 0.00007 -0.00512 -0.00506 -1.24145 D14 0.81354 0.00004 0.00008 -0.00432 -0.00424 0.80930 D15 -1.20489 0.00004 0.00008 -0.00411 -0.00403 -1.20892 D16 2.93878 0.00000 0.00007 -0.00446 -0.00438 2.93440 D17 -1.22203 0.00001 0.00007 -0.00443 -0.00436 -1.22639 D18 3.04272 0.00002 0.00007 -0.00421 -0.00415 3.03857 D19 0.90321 -0.00003 0.00006 -0.00456 -0.00450 0.89871 D20 2.91172 -0.00001 -0.00008 0.00856 0.00848 2.92020 D21 -0.25983 0.00002 -0.00008 0.00970 0.00962 -0.25021 D22 -1.23657 0.00004 -0.00010 0.00912 0.00902 -1.22754 D23 1.87507 0.00008 -0.00009 0.01026 0.01017 1.88523 D24 0.77521 -0.00003 -0.00008 0.00793 0.00785 0.78306 D25 -2.39634 0.00000 -0.00008 0.00907 0.00899 -2.38735 D26 0.02538 0.00000 0.00000 -0.00052 -0.00053 0.02485 D27 -3.11264 -0.00006 -0.00002 -0.00088 -0.00091 -3.11355 D28 3.13585 0.00003 0.00000 0.00065 0.00065 3.13650 D29 -0.00216 -0.00003 -0.00002 0.00029 0.00026 -0.00190 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.022291 0.001800 NO RMS Displacement 0.004862 0.001200 NO Predicted change in Energy=-1.616229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141347 0.399840 0.340246 2 1 0 -0.049850 0.930374 1.255248 3 1 0 1.168250 0.335867 0.034094 4 6 0 -0.827874 -0.141405 -0.367309 5 1 0 -0.596136 -0.668711 -1.274596 6 6 0 -2.288192 -0.099950 0.016979 7 1 0 -2.395246 0.429067 0.957550 8 1 0 -2.857075 0.450952 -0.725218 9 6 0 -2.884727 -1.517369 0.175899 10 1 0 -3.852182 -1.440623 0.667764 11 1 0 -2.243805 -2.087835 0.840920 12 6 0 -3.076911 -2.300816 -1.107135 13 1 0 -3.286095 -3.346561 -0.958211 14 6 0 -3.043923 -1.833687 -2.337736 15 1 0 -2.846882 -0.804090 -2.565703 16 1 0 -3.219057 -2.475747 -3.179927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074826 0.000000 3 H 1.073477 1.824397 0.000000 4 C 1.316423 2.094451 2.091274 0.000000 5 H 2.072051 3.042303 2.415555 1.074673 0.000000 6 C 2.501389 2.757725 3.483851 1.510603 2.203340 7 H 2.610789 2.416778 3.682385 2.130104 3.069916 8 H 3.182508 3.468804 4.097932 2.143978 2.582113 9 C 3.586059 3.897815 4.458836 2.533573 2.839331 10 H 4.409403 4.519346 5.363039 3.450475 3.869166 11 H 3.482549 3.754290 4.262326 2.693189 3.033831 12 C 4.443607 5.018420 5.126002 3.204460 2.974232 13 H 5.241075 5.802142 5.863969 4.082283 3.808787 14 C 4.722941 5.432682 5.298579 3.414274 2.911889 15 H 4.338605 5.042957 4.917289 3.057528 2.598296 16 H 5.652692 6.427776 6.122383 4.367805 3.711520 6 7 8 9 10 6 C 0.000000 7 H 1.084432 0.000000 8 H 1.085346 1.745128 0.000000 9 C 1.546023 2.153876 2.164962 0.000000 10 H 2.160322 2.387965 2.551213 1.088022 0.000000 11 H 2.152333 2.524150 3.045378 1.085571 1.742338 12 C 2.594132 3.489964 2.786829 1.515553 2.119256 13 H 3.533736 4.326560 3.828765 2.189348 2.568434 14 C 3.020208 4.049660 2.802624 2.538456 3.137007 15 H 2.734628 3.760047 2.227693 2.833121 3.445448 16 H 4.090370 5.122043 3.836951 3.505971 4.034484 11 12 13 14 15 11 H 0.000000 12 C 2.129400 0.000000 13 H 2.430562 1.076809 0.000000 14 C 3.287648 1.316691 2.061680 0.000000 15 H 3.690092 2.102504 3.039917 1.072783 0.000000 16 H 4.155575 2.085012 2.387223 1.073405 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614907 -0.379263 -0.280926 2 1 0 -3.186741 0.476643 0.028397 3 1 0 -3.154592 -1.148715 -0.799614 4 6 0 -1.325102 -0.480766 -0.037881 5 1 0 -0.786500 -1.350228 -0.367831 6 6 0 -0.506843 0.572139 0.671883 7 1 0 -1.147051 1.408693 0.929375 8 1 0 -0.109638 0.176731 1.601322 9 6 0 0.655287 1.090453 -0.206180 10 1 0 1.065845 1.990756 0.246244 11 1 0 0.253127 1.384500 -1.170684 12 6 0 1.798030 0.120304 -0.429449 13 1 0 2.482089 0.415963 -1.206731 14 6 0 2.039861 -0.991181 0.233721 15 1 0 1.407856 -1.348395 1.023551 16 1 0 2.897652 -1.596059 0.008961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3739946 1.9576036 1.7380424 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 219.2016641526 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) = -231.689615474 A.U. after 9 cycles Convg = 0.4456D-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 -0.000034025 -0.000074607 -0.000006018 2 1 -0.000008380 0.000000121 -0.000009436 3 1 -0.000009555 0.000017071 -0.000022830 4 6 0.000047616 0.000102342 0.000014588 5 1 0.000013085 -0.000032479 0.000010637 6 6 -0.000083305 -0.000153259 0.000021574 7 1 0.000034023 0.000011259 0.000029741 8 1 -0.000007360 0.000022439 -0.000012420 9 6 0.000093611 0.000114333 -0.000028780 10 1 -0.000026488 -0.000025631 0.000008872 11 1 0.000018902 -0.000002779 0.000070550 12 6 -0.000040555 0.000071082 -0.000091327 13 1 -0.000007483 0.000006779 0.000015928 14 6 -0.000018652 -0.000013975 -0.000016232 15 1 -0.000008817 -0.000039045 0.000012773 16 1 0.000037383 -0.000003652 0.000002380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153259 RMS 0.000046707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119340 RMS 0.000028316 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 10 11 12 13 14 15 Trust test= 1.09D+00 RLast= 2.89D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00205 0.00491 0.01687 0.01770 Eigenvalues --- 0.02765 0.03019 0.03680 0.04052 0.04579 Eigenvalues --- 0.05061 0.05252 0.05471 0.09174 0.09746 Eigenvalues --- 0.12936 0.13718 0.14177 0.15747 0.15967 Eigenvalues --- 0.16004 0.16102 0.16376 0.20950 0.21761 Eigenvalues --- 0.22346 0.25432 0.27970 0.29328 0.34411 Eigenvalues --- 0.36859 0.37133 0.37217 0.37227 0.37231 Eigenvalues --- 0.37266 0.37319 0.37346 0.37808 0.39578 Eigenvalues --- 0.54288 0.626961000.000001000.000001000.00000 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=-7.25830936D-07. Quartic linear search produced a step of 0.10036. Iteration 1 RMS(Cart)= 0.00284310 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03113 -0.00001 -0.00001 -0.00002 -0.00003 2.03110 R2 2.02858 0.00000 -0.00001 -0.00002 -0.00002 2.02856 R3 2.48768 -0.00008 0.00000 -0.00013 -0.00013 2.48755 R4 2.03084 0.00001 0.00000 0.00001 0.00002 2.03085 R5 2.85463 0.00001 0.00002 0.00008 0.00010 2.85473 R6 2.04928 0.00003 0.00001 0.00009 0.00010 2.04938 R7 2.05101 0.00002 0.00002 0.00012 0.00014 2.05115 R8 2.92156 -0.00012 -0.00006 -0.00054 -0.00059 2.92097 R9 2.05606 0.00003 0.00002 0.00009 0.00010 2.05617 R10 2.05143 0.00006 0.00002 0.00019 0.00021 2.05164 R11 2.86398 0.00006 -0.00004 0.00013 0.00009 2.86407 R12 2.03487 0.00000 0.00001 0.00002 0.00003 2.03491 R13 2.48819 -0.00002 -0.00002 -0.00003 -0.00005 2.48813 R14 2.02727 -0.00004 0.00001 -0.00012 -0.00011 2.02715 R15 2.02844 -0.00001 -0.00001 -0.00002 -0.00002 2.02842 A1 2.02904 0.00001 0.00006 0.00013 0.00019 2.02923 A2 2.12885 0.00000 -0.00003 -0.00004 -0.00007 2.12878 A3 2.12530 -0.00001 -0.00003 -0.00009 -0.00012 2.12518 A4 2.09064 -0.00002 -0.00003 -0.00013 -0.00016 2.09048 A5 2.16969 0.00001 0.00001 0.00009 0.00010 2.16979 A6 2.02272 0.00000 0.00002 0.00004 0.00006 2.02278 A7 1.90653 -0.00001 -0.00009 -0.00040 -0.00049 1.90604 A8 1.92481 -0.00001 0.00002 0.00004 0.00005 1.92486 A9 1.95411 0.00000 0.00004 0.00009 0.00012 1.95424 A10 1.86895 0.00000 -0.00001 0.00010 0.00008 1.86904 A11 1.89653 0.00001 0.00004 0.00015 0.00018 1.89671 A12 1.91071 0.00001 0.00001 0.00003 0.00004 1.91076 A13 1.90170 0.00002 0.00007 0.00012 0.00019 1.90189 A14 1.89331 -0.00002 0.00004 -0.00005 -0.00001 1.89330 A15 2.02177 0.00000 0.00002 0.00017 0.00019 2.02196 A16 1.85991 -0.00001 -0.00007 -0.00031 -0.00038 1.85953 A17 1.88223 -0.00001 -0.00006 -0.00023 -0.00029 1.88194 A18 1.89846 0.00002 -0.00001 0.00025 0.00025 1.89871 A19 1.99279 -0.00006 -0.00006 -0.00043 -0.00050 1.99229 A20 2.22012 0.00009 0.00004 0.00053 0.00057 2.22070 A21 2.06993 -0.00003 0.00003 -0.00008 -0.00006 2.06987 A22 2.14564 -0.00001 -0.00003 -0.00006 -0.00009 2.14554 A23 2.11414 0.00000 -0.00003 -0.00001 -0.00004 2.11410 A24 2.02340 0.00000 0.00006 0.00007 0.00013 2.02354 D1 -3.13594 0.00000 0.00030 -0.00041 -0.00011 -3.13605 D2 -0.01333 -0.00001 0.00025 -0.00011 0.00014 -0.01320 D3 0.00623 0.00003 -0.00010 0.00114 0.00104 0.00727 D4 3.12884 0.00002 -0.00015 0.00143 0.00129 3.13013 D5 -0.01096 0.00001 -0.00043 -0.00177 -0.00221 -0.01317 D6 2.03858 0.00000 -0.00049 -0.00187 -0.00237 2.03621 D7 -2.11249 0.00000 -0.00044 -0.00175 -0.00219 -2.11468 D8 3.11232 0.00000 -0.00048 -0.00149 -0.00197 3.11035 D9 -1.12133 -0.00001 -0.00054 -0.00159 -0.00213 -1.12346 D10 1.01079 -0.00001 -0.00049 -0.00146 -0.00195 1.00884 D11 2.91664 0.00001 -0.00049 0.00144 0.00095 2.91759 D12 0.89842 0.00002 -0.00047 0.00177 0.00130 0.89972 D13 -1.24145 0.00000 -0.00051 0.00136 0.00085 -1.24060 D14 0.80930 0.00002 -0.00043 0.00178 0.00136 0.81066 D15 -1.20892 0.00003 -0.00040 0.00211 0.00171 -1.20721 D16 2.93440 0.00001 -0.00044 0.00170 0.00126 2.93566 D17 -1.22639 0.00000 -0.00044 0.00157 0.00113 -1.22526 D18 3.03857 0.00001 -0.00042 0.00190 0.00148 3.04005 D19 0.89871 0.00000 -0.00045 0.00148 0.00103 0.89974 D20 2.92020 -0.00001 0.00085 0.00304 0.00389 2.92409 D21 -0.25021 0.00001 0.00097 0.00361 0.00457 -0.24563 D22 -1.22754 0.00001 0.00091 0.00314 0.00404 -1.22350 D23 1.88523 0.00002 0.00102 0.00371 0.00473 1.88996 D24 0.78306 0.00000 0.00079 0.00279 0.00357 0.78663 D25 -2.38735 0.00001 0.00090 0.00335 0.00426 -2.38309 D26 0.02485 -0.00001 -0.00005 -0.00077 -0.00082 0.02403 D27 -3.11355 -0.00004 -0.00009 -0.00126 -0.00135 -3.11490 D28 3.13650 0.00001 0.00006 -0.00018 -0.00011 3.13639 D29 -0.00190 -0.00002 0.00003 -0.00067 -0.00065 -0.00254 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012819 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-3.780444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141034 0.400406 0.338515 2 1 0 -0.049285 0.931521 1.253343 3 1 0 1.167421 0.337457 0.030461 4 6 0 -0.828813 -0.141737 -0.367362 5 1 0 -0.597857 -0.669507 -1.274588 6 6 0 -2.288760 -0.100525 0.018562 7 1 0 -2.394189 0.427392 0.959998 8 1 0 -2.858405 0.451604 -0.722245 9 6 0 -2.885414 -1.517681 0.176326 10 1 0 -3.852822 -1.441386 0.668475 11 1 0 -2.244586 -2.088794 0.841064 12 6 0 -3.078249 -2.300152 -1.107260 13 1 0 -3.291324 -3.345139 -0.958411 14 6 0 -3.041033 -1.833666 -2.337955 15 1 0 -2.840099 -0.804860 -2.565810 16 1 0 -3.215976 -2.475627 -3.180247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074810 0.000000 3 H 1.073466 1.824479 0.000000 4 C 1.316353 2.094333 2.091133 0.000000 5 H 2.071901 3.042147 2.415230 1.074681 0.000000 6 C 2.501440 2.757726 3.483842 1.510656 2.203436 7 H 2.610427 2.416356 3.682009 2.129834 3.069750 8 H 3.181897 3.467625 4.097178 2.144117 2.583030 9 C 3.586747 3.898998 4.459628 2.533461 2.838568 10 H 4.410437 4.521023 5.364157 3.450605 3.868603 11 H 3.484230 3.756545 4.264453 2.693648 3.033493 12 C 4.443767 5.019043 5.126120 3.204086 2.973104 13 H 5.243302 5.804524 5.866838 4.083514 3.809691 14 C 4.720183 5.430860 5.294739 3.411712 2.907770 15 H 4.333004 5.038809 4.909758 3.052569 2.590989 16 H 5.650024 6.425987 6.118517 4.365537 3.707850 6 7 8 9 10 6 C 0.000000 7 H 1.084487 0.000000 8 H 1.085420 1.745286 0.000000 9 C 1.545709 2.153776 2.164773 0.000000 10 H 2.160228 2.388498 2.550760 1.088076 0.000000 11 H 2.152133 2.523434 3.045379 1.085683 1.742225 12 C 2.594057 3.490127 2.787244 1.515599 2.119123 13 H 3.533714 4.326330 3.828636 2.189063 2.566382 14 C 3.020408 4.050590 2.804698 2.538833 3.138711 15 H 2.734784 3.761462 2.231091 2.833633 3.448387 16 H 4.090626 5.122936 3.839051 3.506211 4.035826 11 12 13 14 15 11 H 0.000000 12 C 2.129703 0.000000 13 H 2.431497 1.076827 0.000000 14 C 3.287185 1.316664 2.061635 0.000000 15 H 3.689162 2.102375 3.039795 1.072723 0.000000 16 H 4.155019 2.084954 2.387108 1.073394 1.819417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614339 -0.380136 -0.280705 2 1 0 -3.186922 0.475507 0.027906 3 1 0 -3.153447 -1.151221 -0.797541 4 6 0 -1.324433 -0.480024 -0.037910 5 1 0 -0.785163 -1.349377 -0.367079 6 6 0 -0.506980 0.574355 0.670707 7 1 0 -1.147917 1.411262 0.925457 8 1 0 -0.111031 0.180935 1.601611 9 6 0 0.656064 1.090828 -0.206676 10 1 0 1.066803 1.991555 0.244871 11 1 0 0.254919 1.384214 -1.171931 12 6 0 1.798749 0.120005 -0.427616 13 1 0 2.485472 0.416796 -1.202136 14 6 0 2.037506 -0.993260 0.233624 15 1 0 1.402816 -1.351579 1.020714 16 1 0 2.895070 -1.598706 0.009584 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3677983 1.9591598 1.7381780 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 219.2127821218 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) = -231.689615656 A.U. after 9 cycles Convg = 0.2278D-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 -0.000010145 0.000030112 -0.000008719 2 1 0.000011415 -0.000001837 0.000011483 3 1 0.000008435 -0.000021995 0.000021846 4 6 -0.000002734 0.000046155 -0.000077040 5 1 0.000009149 -0.000013431 0.000017950 6 6 -0.000003005 -0.000029623 0.000029385 7 1 -0.000015391 -0.000005511 -0.000002899 8 1 0.000022621 -0.000002210 -0.000004495 9 6 -0.000023424 0.000017597 0.000017072 10 1 -0.000000943 0.000006232 -0.000005059 11 1 -0.000002038 -0.000013883 -0.000018552 12 6 0.000010624 -0.000031808 0.000019131 13 1 0.000007875 0.000001525 -0.000002411 14 6 -0.000001618 0.000002121 0.000012856 15 1 0.000000408 0.000008277 -0.000008394 16 1 -0.000011227 0.000008280 -0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077040 RMS 0.000019057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041132 RMS 0.000012838 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 10 11 12 13 14 15 16 Trust test= 4.82D-01 RLast= 1.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00202 0.00663 0.01706 0.01716 Eigenvalues --- 0.02823 0.03064 0.03694 0.04307 0.04619 Eigenvalues --- 0.05023 0.05263 0.05477 0.09027 0.09673 Eigenvalues --- 0.12959 0.13716 0.14117 0.15697 0.15947 Eigenvalues --- 0.16007 0.16098 0.16393 0.21321 0.21826 Eigenvalues --- 0.22585 0.25330 0.27709 0.29576 0.34139 Eigenvalues --- 0.36787 0.37141 0.37211 0.37231 0.37235 Eigenvalues --- 0.37256 0.37333 0.37380 0.37836 0.39067 Eigenvalues --- 0.54304 0.626991000.000001000.000001000.00000 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=-9.17166595D-08. Quartic linear search produced a step of -0.34109. Iteration 1 RMS(Cart)= 0.00125241 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00001 0.00001 0.00000 0.00001 2.03111 R2 2.02856 0.00000 0.00001 0.00000 0.00001 2.02856 R3 2.48755 0.00002 0.00005 -0.00002 0.00003 2.48757 R4 2.03085 -0.00001 -0.00001 0.00000 0.00000 2.03085 R5 2.85473 0.00002 -0.00003 0.00008 0.00005 2.85478 R6 2.04938 0.00000 -0.00004 0.00002 -0.00001 2.04937 R7 2.05115 -0.00001 -0.00005 0.00002 -0.00003 2.05112 R8 2.92097 0.00001 0.00020 -0.00021 0.00000 2.92096 R9 2.05617 0.00000 -0.00004 0.00004 0.00000 2.05617 R10 2.05164 -0.00001 -0.00007 0.00006 -0.00002 2.05163 R11 2.86407 -0.00001 -0.00003 0.00003 0.00000 2.86407 R12 2.03491 0.00000 -0.00001 0.00000 -0.00001 2.03489 R13 2.48813 0.00000 0.00002 -0.00001 0.00001 2.48815 R14 2.02715 0.00001 0.00004 -0.00001 0.00003 2.02718 R15 2.02842 0.00000 0.00001 -0.00001 0.00000 2.02842 A1 2.02923 -0.00001 -0.00006 0.00001 -0.00006 2.02917 A2 2.12878 0.00001 0.00002 0.00003 0.00005 2.12883 A3 2.12518 0.00000 0.00004 -0.00003 0.00001 2.12519 A4 2.09048 0.00000 0.00005 -0.00004 0.00001 2.09049 A5 2.16979 -0.00002 -0.00003 -0.00004 -0.00008 2.16971 A6 2.02278 0.00002 -0.00002 0.00007 0.00005 2.02283 A7 1.90604 0.00000 0.00017 -0.00005 0.00012 1.90617 A8 1.92486 -0.00002 -0.00002 -0.00014 -0.00016 1.92471 A9 1.95424 0.00004 -0.00004 0.00009 0.00004 1.95428 A10 1.86904 0.00001 -0.00003 0.00000 -0.00003 1.86901 A11 1.89671 -0.00002 -0.00006 0.00001 -0.00005 1.89666 A12 1.91076 0.00000 -0.00002 0.00009 0.00008 1.91083 A13 1.90189 0.00000 -0.00007 0.00004 -0.00003 1.90186 A14 1.89330 0.00001 0.00000 0.00011 0.00011 1.89341 A15 2.02196 0.00001 -0.00006 -0.00001 -0.00007 2.02189 A16 1.85953 0.00000 0.00013 -0.00007 0.00006 1.85960 A17 1.88194 -0.00001 0.00010 -0.00009 0.00001 1.88195 A18 1.89871 -0.00001 -0.00008 0.00001 -0.00008 1.89863 A19 1.99229 0.00002 0.00017 -0.00009 0.00008 1.99237 A20 2.22070 -0.00003 -0.00020 0.00007 -0.00013 2.22057 A21 2.06987 0.00001 0.00002 0.00002 0.00004 2.06992 A22 2.14554 0.00000 0.00003 -0.00002 0.00001 2.14556 A23 2.11410 0.00000 0.00001 0.00001 0.00002 2.11412 A24 2.02354 -0.00001 -0.00005 0.00001 -0.00004 2.02350 D1 -3.13605 0.00002 0.00004 0.00043 0.00047 -3.13558 D2 -0.01320 0.00000 -0.00005 -0.00051 -0.00056 -0.01375 D3 0.00727 -0.00002 -0.00035 0.00045 0.00009 0.00736 D4 3.13013 -0.00004 -0.00044 -0.00049 -0.00093 3.12920 D5 -0.01317 0.00001 0.00075 -0.00097 -0.00022 -0.01338 D6 2.03621 0.00000 0.00081 -0.00108 -0.00028 2.03594 D7 -2.11468 0.00001 0.00075 -0.00101 -0.00026 -2.11494 D8 3.11035 -0.00001 0.00067 -0.00187 -0.00120 3.10914 D9 -1.12346 -0.00002 0.00073 -0.00199 -0.00126 -1.12472 D10 1.00884 -0.00001 0.00066 -0.00191 -0.00125 1.00759 D11 2.91759 0.00000 -0.00032 -0.00010 -0.00042 2.91716 D12 0.89972 -0.00001 -0.00044 -0.00011 -0.00055 0.89917 D13 -1.24060 0.00000 -0.00029 -0.00020 -0.00049 -1.24108 D14 0.81066 -0.00001 -0.00046 -0.00011 -0.00057 0.81009 D15 -1.20721 -0.00002 -0.00058 -0.00011 -0.00069 -1.20790 D16 2.93566 -0.00001 -0.00043 -0.00020 -0.00063 2.93503 D17 -1.22526 0.00000 -0.00038 -0.00016 -0.00054 -1.22581 D18 3.04005 -0.00001 -0.00050 -0.00016 -0.00067 3.03939 D19 0.89974 -0.00001 -0.00035 -0.00025 -0.00060 0.89913 D20 2.92409 0.00000 -0.00133 -0.00023 -0.00156 2.92253 D21 -0.24563 -0.00001 -0.00156 -0.00024 -0.00180 -0.24743 D22 -1.22350 0.00000 -0.00138 -0.00026 -0.00164 -1.22514 D23 1.88996 -0.00001 -0.00161 -0.00026 -0.00188 1.88808 D24 0.78663 -0.00001 -0.00122 -0.00038 -0.00160 0.78503 D25 -2.38309 -0.00001 -0.00145 -0.00039 -0.00184 -2.38493 D26 0.02403 0.00000 0.00028 0.00003 0.00031 0.02434 D27 -3.11490 0.00001 0.00046 -0.00007 0.00039 -3.11451 D28 3.13639 0.00000 0.00004 0.00002 0.00006 3.13644 D29 -0.00254 0.00001 0.00022 -0.00008 0.00014 -0.00240 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005344 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-1.129931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141165 0.400791 0.339023 2 1 0 -0.049724 0.932846 1.253194 3 1 0 1.167818 0.337097 0.032001 4 6 0 -0.828233 -0.141903 -0.367075 5 1 0 -0.596633 -0.670972 -1.273379 6 6 0 -2.288393 -0.100623 0.018139 7 1 0 -2.394432 0.427617 0.959317 8 1 0 -2.857550 0.451272 -0.723197 9 6 0 -2.885124 -1.517723 0.176096 10 1 0 -3.852571 -1.441269 0.668145 11 1 0 -2.244393 -2.088880 0.840878 12 6 0 -3.077914 -2.300300 -1.107435 13 1 0 -3.289546 -3.345579 -0.958630 14 6 0 -3.042423 -1.833428 -2.338041 15 1 0 -2.842927 -0.804311 -2.565819 16 1 0 -3.217478 -2.475327 -3.180354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074816 0.000000 3 H 1.073469 1.824455 0.000000 4 C 1.316367 2.094381 2.091153 0.000000 5 H 2.071922 3.042189 2.415266 1.074681 0.000000 6 C 2.501426 2.757727 3.483847 1.510683 2.203490 7 H 2.610505 2.416460 3.682083 2.129941 3.069839 8 H 3.181690 3.467264 4.097188 2.144017 2.583385 9 C 3.586874 3.899348 4.459535 2.533518 2.838160 10 H 4.410378 4.521101 5.363914 3.450602 3.868334 11 H 3.484424 3.757313 4.264133 2.693581 3.032435 12 C 4.444164 5.019535 5.126443 3.204352 2.973045 13 H 5.242992 5.804613 5.866136 4.083080 3.808460 14 C 4.721614 5.431896 5.296642 3.413005 2.909759 15 H 4.335341 5.040293 4.912999 3.054873 2.594998 16 H 5.651420 6.427025 6.120439 4.366680 3.709592 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085406 1.745248 0.000000 9 C 1.545707 2.153732 2.164816 0.000000 10 H 2.160207 2.388239 2.551001 1.088077 0.000000 11 H 2.152208 2.523746 3.045433 1.085675 1.742261 12 C 2.594000 3.490006 2.786996 1.515601 2.119130 13 H 3.533571 4.326287 3.828593 2.189114 2.567059 14 C 3.020391 4.050282 2.803882 2.538759 3.138038 15 H 2.734872 3.761034 2.229788 2.833520 3.447262 16 H 4.090571 5.122632 3.838248 3.506169 4.035289 11 12 13 14 15 11 H 0.000000 12 C 2.129643 0.000000 13 H 2.431022 1.076819 0.000000 14 C 3.287497 1.316670 2.061661 0.000000 15 H 3.689708 2.102400 3.039831 1.072737 0.000000 16 H 4.155303 2.084971 2.387172 1.073391 1.819406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614854 -0.379885 -0.280317 2 1 0 -3.187328 0.475251 0.029917 3 1 0 -3.154176 -1.150023 -0.798346 4 6 0 -1.324797 -0.480126 -0.038389 5 1 0 -0.785595 -1.348755 -0.369577 6 6 0 -0.506911 0.573555 0.670823 7 1 0 -1.147537 1.410372 0.926621 8 1 0 -0.110755 0.179149 1.601204 9 6 0 0.655887 1.090650 -0.206516 10 1 0 1.066597 1.991172 0.245468 11 1 0 0.254641 1.384436 -1.171597 12 6 0 1.798629 0.120040 -0.428106 13 1 0 2.484398 0.416436 -1.203613 14 6 0 2.038520 -0.992536 0.233898 15 1 0 1.404762 -1.350435 1.021949 16 1 0 2.896152 -1.597792 0.009620 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3714474 1.9583038 1.7378889 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 219.2060851638 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) = -231.689615749 A.U. after 8 cycles Convg = 0.4241D-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 -0.000006058 0.000015498 -0.000013914 2 1 0.000004553 -0.000003564 0.000003813 3 1 0.000003887 -0.000000364 0.000004913 4 6 0.000006237 -0.000027091 0.000018784 5 1 -0.000007027 0.000009075 -0.000008009 6 6 0.000001123 0.000008601 -0.000000745 7 1 0.000003075 0.000003569 -0.000002918 8 1 -0.000002470 -0.000003828 0.000003270 9 6 -0.000008826 0.000003938 0.000003492 10 1 0.000002420 0.000001150 -0.000002654 11 1 -0.000000180 0.000003639 -0.000004879 12 6 -0.000001855 -0.000012927 -0.000001125 13 1 0.000001441 0.000000237 -0.000004012 14 6 0.000004554 0.000002410 0.000010508 15 1 -0.000000525 -0.000002122 -0.000003579 16 1 -0.000000348 0.000001778 -0.000002945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027091 RMS 0.000007261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008928 RMS 0.000003615 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 10 11 12 13 14 15 16 17 Trust test= 8.18D-01 RLast= 5.24D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00205 0.00725 0.01706 0.02048 Eigenvalues --- 0.02872 0.03063 0.03734 0.04235 0.04483 Eigenvalues --- 0.05033 0.05261 0.05470 0.08989 0.09707 Eigenvalues --- 0.12970 0.13719 0.14359 0.15828 0.15952 Eigenvalues --- 0.16007 0.16116 0.16403 0.21427 0.21820 Eigenvalues --- 0.22377 0.25415 0.27536 0.29526 0.34360 Eigenvalues --- 0.36812 0.37148 0.37220 0.37228 0.37240 Eigenvalues --- 0.37251 0.37336 0.37381 0.37823 0.39314 Eigenvalues --- 0.54267 0.627301000.000001000.000001000.00000 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=-1.64927311D-08. Quartic linear search produced a step of -0.15265. Iteration 1 RMS(Cart)= 0.00039547 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 0.00000 0.00000 0.00001 0.00000 2.03111 R2 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R3 2.48757 0.00000 0.00000 0.00001 0.00000 2.48758 R4 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R5 2.85478 0.00000 -0.00001 0.00001 0.00000 2.85478 R6 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R7 2.05112 0.00000 0.00000 -0.00001 -0.00001 2.05111 R8 2.92096 0.00000 0.00000 0.00002 0.00002 2.92098 R9 2.05617 0.00000 0.00000 -0.00001 -0.00001 2.05616 R10 2.05163 -0.00001 0.00000 -0.00002 -0.00002 2.05161 R11 2.86407 0.00001 0.00000 0.00002 0.00002 2.86409 R12 2.03489 0.00000 0.00000 -0.00001 0.00000 2.03489 R13 2.48815 0.00000 0.00000 0.00000 -0.00001 2.48814 R14 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R15 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02917 -0.00001 0.00001 -0.00005 -0.00004 2.02913 A2 2.12883 0.00000 -0.00001 0.00003 0.00002 2.12885 A3 2.12519 0.00000 0.00000 0.00003 0.00003 2.12521 A4 2.09049 0.00000 0.00000 0.00003 0.00002 2.09051 A5 2.16971 0.00001 0.00001 0.00000 0.00001 2.16972 A6 2.02283 -0.00001 -0.00001 -0.00002 -0.00003 2.02280 A7 1.90617 0.00000 -0.00002 0.00003 0.00001 1.90617 A8 1.92471 0.00000 0.00002 -0.00002 0.00001 1.92472 A9 1.95428 0.00000 -0.00001 0.00001 0.00000 1.95428 A10 1.86901 0.00000 0.00001 0.00000 0.00000 1.86901 A11 1.89666 0.00001 0.00001 0.00000 0.00001 1.89667 A12 1.91083 0.00000 -0.00001 -0.00002 -0.00003 1.91080 A13 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A14 1.89341 0.00000 -0.00002 -0.00003 -0.00005 1.89336 A15 2.02189 0.00000 0.00001 0.00000 0.00001 2.02190 A16 1.85960 0.00000 -0.00001 0.00005 0.00004 1.85964 A17 1.88195 0.00000 0.00000 0.00003 0.00002 1.88197 A18 1.89863 0.00000 0.00001 -0.00003 -0.00002 1.89861 A19 1.99237 0.00001 -0.00001 0.00006 0.00004 1.99241 A20 2.22057 -0.00001 0.00002 -0.00006 -0.00004 2.22053 A21 2.06992 0.00000 -0.00001 0.00000 0.00000 2.06991 A22 2.14556 0.00000 0.00000 0.00003 0.00002 2.14558 A23 2.11412 0.00000 0.00000 0.00002 0.00001 2.11414 A24 2.02350 0.00000 0.00001 -0.00004 -0.00004 2.02347 D1 -3.13558 0.00000 -0.00007 0.00002 -0.00005 -3.13563 D2 -0.01375 0.00001 0.00008 0.00024 0.00032 -0.01343 D3 0.00736 -0.00001 -0.00001 -0.00033 -0.00035 0.00702 D4 3.12920 0.00000 0.00014 -0.00012 0.00002 3.12922 D5 -0.01338 0.00000 0.00003 0.00029 0.00033 -0.01306 D6 2.03594 0.00000 0.00004 0.00030 0.00034 2.03628 D7 -2.11494 -0.00001 0.00004 0.00026 0.00030 -2.11463 D8 3.10914 0.00001 0.00018 0.00050 0.00069 3.10983 D9 -1.12472 0.00001 0.00019 0.00050 0.00070 -1.12402 D10 1.00759 0.00000 0.00019 0.00047 0.00066 1.00825 D11 2.91716 0.00000 0.00006 0.00032 0.00039 2.91755 D12 0.89917 0.00000 0.00008 0.00028 0.00037 0.89954 D13 -1.24108 0.00001 0.00007 0.00035 0.00043 -1.24066 D14 0.81009 0.00000 0.00009 0.00028 0.00037 0.81046 D15 -1.20790 0.00000 0.00011 0.00024 0.00035 -1.20756 D16 2.93503 0.00000 0.00010 0.00031 0.00041 2.93544 D17 -1.22581 0.00000 0.00008 0.00030 0.00038 -1.22543 D18 3.03939 0.00000 0.00010 0.00025 0.00035 3.03974 D19 0.89913 0.00000 0.00009 0.00033 0.00042 0.89955 D20 2.92253 0.00000 0.00024 -0.00064 -0.00041 2.92213 D21 -0.24743 0.00000 0.00027 -0.00066 -0.00039 -0.24782 D22 -1.22514 0.00000 0.00025 -0.00063 -0.00038 -1.22552 D23 1.88808 0.00000 0.00029 -0.00065 -0.00036 1.88773 D24 0.78503 0.00000 0.00024 -0.00057 -0.00033 0.78470 D25 -2.38493 0.00000 0.00028 -0.00059 -0.00031 -2.38524 D26 0.02434 0.00000 -0.00005 0.00002 -0.00003 0.02430 D27 -3.11451 0.00000 -0.00006 0.00008 0.00002 -3.11449 D28 3.13644 0.00000 -0.00001 0.00000 -0.00001 3.13643 D29 -0.00240 0.00000 -0.00002 0.00007 0.00004 -0.00236 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.134616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5107 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0854 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0881 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5156 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0727 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2628 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9729 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7643 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7764 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3153 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8994 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2152 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2776 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.9719 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.0861 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6706 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4827 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9686 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4845 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8458 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.547 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8276 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7834 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1542 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5975 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9314 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1303 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9382 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.6557 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7878 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.4219 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2899 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.7669 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 116.6507 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -121.1769 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.1408 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.4416 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 57.7308 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 167.1411 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 51.5187 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -71.1089 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 46.4146 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -69.2078 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 168.1646 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -70.2335 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 174.144 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 51.5165 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 167.4487 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -14.1769 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -70.1952 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 108.1792 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 44.979 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -136.6465 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.3943 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.4482 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.705 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141165 0.400791 0.339023 2 1 0 -0.049724 0.932846 1.253194 3 1 0 1.167818 0.337097 0.032001 4 6 0 -0.828233 -0.141903 -0.367075 5 1 0 -0.596633 -0.670972 -1.273379 6 6 0 -2.288393 -0.100623 0.018139 7 1 0 -2.394432 0.427617 0.959317 8 1 0 -2.857550 0.451272 -0.723197 9 6 0 -2.885124 -1.517723 0.176096 10 1 0 -3.852571 -1.441269 0.668145 11 1 0 -2.244393 -2.088880 0.840878 12 6 0 -3.077914 -2.300300 -1.107435 13 1 0 -3.289546 -3.345579 -0.958630 14 6 0 -3.042423 -1.833428 -2.338041 15 1 0 -2.842927 -0.804311 -2.565819 16 1 0 -3.217478 -2.475327 -3.180354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074816 0.000000 3 H 1.073469 1.824455 0.000000 4 C 1.316367 2.094381 2.091153 0.000000 5 H 2.071922 3.042189 2.415266 1.074681 0.000000 6 C 2.501426 2.757727 3.483847 1.510683 2.203490 7 H 2.610505 2.416460 3.682083 2.129941 3.069839 8 H 3.181690 3.467264 4.097188 2.144017 2.583385 9 C 3.586874 3.899348 4.459535 2.533518 2.838160 10 H 4.410378 4.521101 5.363914 3.450602 3.868334 11 H 3.484424 3.757313 4.264133 2.693581 3.032435 12 C 4.444164 5.019535 5.126443 3.204352 2.973045 13 H 5.242992 5.804613 5.866136 4.083080 3.808460 14 C 4.721614 5.431896 5.296642 3.413005 2.909759 15 H 4.335341 5.040293 4.912999 3.054873 2.594998 16 H 5.651420 6.427025 6.120439 4.366680 3.709592 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085406 1.745248 0.000000 9 C 1.545707 2.153732 2.164816 0.000000 10 H 2.160207 2.388239 2.551001 1.088077 0.000000 11 H 2.152208 2.523746 3.045433 1.085675 1.742261 12 C 2.594000 3.490006 2.786996 1.515601 2.119130 13 H 3.533571 4.326287 3.828593 2.189114 2.567059 14 C 3.020391 4.050282 2.803882 2.538759 3.138038 15 H 2.734872 3.761034 2.229788 2.833520 3.447262 16 H 4.090571 5.122632 3.838248 3.506169 4.035289 11 12 13 14 15 11 H 0.000000 12 C 2.129643 0.000000 13 H 2.431022 1.076819 0.000000 14 C 3.287497 1.316670 2.061661 0.000000 15 H 3.689708 2.102400 3.039831 1.072737 0.000000 16 H 4.155303 2.084971 2.387172 1.073391 1.819406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614854 -0.379885 -0.280317 2 1 0 -3.187328 0.475251 0.029917 3 1 0 -3.154176 -1.150023 -0.798346 4 6 0 -1.324797 -0.480126 -0.038389 5 1 0 -0.785595 -1.348755 -0.369577 6 6 0 -0.506911 0.573555 0.670823 7 1 0 -1.147537 1.410372 0.926621 8 1 0 -0.110755 0.179149 1.601204 9 6 0 0.655887 1.090650 -0.206516 10 1 0 1.066597 1.991172 0.245468 11 1 0 0.254641 1.384436 -1.171597 12 6 0 1.798629 0.120040 -0.428106 13 1 0 2.484398 0.416436 -1.203613 14 6 0 2.038520 -0.992536 0.233898 15 1 0 1.404762 -1.350435 1.021949 16 1 0 2.896152 -1.597792 0.009620 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3714474 1.9583038 1.7378889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17041 -11.16844 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62566 -0.60942 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52493 -0.50019 -0.47581 Alpha occ. eigenvalues -- -0.46445 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18847 0.19532 0.27460 0.29111 0.30966 Alpha virt. eigenvalues -- 0.32084 0.33599 0.35588 0.37048 0.38341 Alpha virt. eigenvalues -- 0.38584 0.40855 0.41997 0.51304 0.51740 Alpha virt. eigenvalues -- 0.59878 0.62282 0.84389 0.91483 0.93319 Alpha virt. eigenvalues -- 0.96478 0.98612 1.01177 1.03128 1.05966 Alpha virt. eigenvalues -- 1.07261 1.10383 1.11514 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18132 1.20419 1.30081 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37845 1.39151 1.39462 1.40807 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47221 1.59952 1.64425 1.66548 Alpha virt. eigenvalues -- 1.73577 1.75849 1.99740 2.06045 2.29490 Alpha virt. eigenvalues -- 2.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197645 0.399623 0.396617 0.543246 -0.039352 -0.080306 2 H 0.399623 0.472483 -0.021925 -0.054725 0.002184 -0.001778 3 H 0.396617 -0.021925 0.467612 -0.051679 -0.001927 0.002684 4 C 0.543246 -0.054725 -0.051679 5.292487 0.396220 0.270651 5 H -0.039352 0.002184 -0.001927 0.396220 0.440921 -0.037759 6 C -0.080306 -0.001778 0.002684 0.270651 -0.037759 5.435343 7 H 0.001763 0.002423 0.000067 -0.051090 0.002104 0.396048 8 H 0.000434 0.000082 -0.000063 -0.047947 -0.000475 0.384665 9 C 0.000545 0.000034 -0.000076 -0.092489 -0.001416 0.254577 10 H -0.000017 -0.000002 0.000001 0.003913 0.000018 -0.039095 11 H 0.000797 0.000054 -0.000012 -0.001036 0.000056 -0.042942 12 C 0.000150 -0.000001 0.000001 0.001994 0.002486 -0.071689 13 H 0.000000 0.000000 0.000000 -0.000077 -0.000002 0.002176 14 C 0.000082 0.000000 0.000000 -0.000782 0.001913 -0.004268 15 H 0.000026 0.000000 0.000000 -0.000087 0.000120 -0.000063 16 H 0.000000 0.000000 0.000000 -0.000007 0.000034 0.000041 7 8 9 10 11 12 1 C 0.001763 0.000434 0.000545 -0.000017 0.000797 0.000150 2 H 0.002423 0.000082 0.000034 -0.000002 0.000054 -0.000001 3 H 0.000067 -0.000063 -0.000076 0.000001 -0.000012 0.000001 4 C -0.051090 -0.047947 -0.092489 0.003913 -0.001036 0.001994 5 H 0.002104 -0.000475 -0.001416 0.000018 0.000056 0.002486 6 C 0.396048 0.384665 0.254577 -0.039095 -0.042942 -0.071689 7 H 0.491214 -0.023892 -0.039844 -0.002526 -0.000655 0.003142 8 H -0.023892 0.507654 -0.046593 -0.000844 0.003360 -0.002216 9 C -0.039844 -0.046593 5.452479 0.384884 0.381810 0.264570 10 H -0.002526 -0.000844 0.384884 0.502881 -0.026782 -0.049786 11 H -0.000655 0.003360 0.381810 -0.026782 0.505599 -0.047589 12 C 0.003142 -0.002216 0.264570 -0.049786 -0.047589 5.257833 13 H -0.000028 0.000005 -0.040850 0.000125 -0.001424 0.403745 14 C -0.000040 0.000829 -0.069919 -0.000074 0.001859 0.543321 15 H 0.000021 0.001449 -0.002592 0.000066 0.000039 -0.051211 16 H 0.000000 -0.000023 0.002439 -0.000059 -0.000046 -0.051111 13 14 15 16 1 C 0.000000 0.000082 0.000026 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000077 -0.000782 -0.000087 -0.000007 5 H -0.000002 0.001913 0.000120 0.000034 6 C 0.002176 -0.004268 -0.000063 0.000041 7 H -0.000028 -0.000040 0.000021 0.000000 8 H 0.000005 0.000829 0.001449 -0.000023 9 C -0.040850 -0.069919 -0.002592 0.002439 10 H 0.000125 -0.000074 0.000066 -0.000059 11 H -0.001424 0.001859 0.000039 -0.000046 12 C 0.403745 0.543321 -0.051211 -0.051111 13 H 0.460189 -0.045092 0.002263 -0.002687 14 C -0.045092 5.213199 0.398277 0.397771 15 H 0.002263 0.398277 0.465361 -0.022112 16 H -0.002687 0.397771 -0.022112 0.463654 Mulliken atomic charges: 1 1 C -0.421253 2 H 0.201547 3 H 0.208700 4 C -0.208591 5 H 0.234874 6 C -0.468285 7 H 0.221291 8 H 0.223574 9 C -0.447559 10 H 0.227298 11 H 0.226911 12 C -0.203638 13 H 0.221656 14 C -0.437075 15 H 0.208445 16 H 0.212106 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011006 2 H 0.000000 3 H 0.000000 4 C 0.026283 5 H 0.000000 6 C -0.023420 7 H 0.000000 8 H 0.000000 9 C 0.006650 10 H 0.000000 11 H 0.000000 12 C 0.018018 13 H 0.000000 14 C -0.016524 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 750.6553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2280 Y= 0.3784 Z= -0.0427 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7181 YY= -37.6421 ZZ= -40.0127 XY= -0.8769 XZ= -0.6998 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0729 YY= 1.1489 ZZ= -1.2218 XY= -0.8769 XZ= -0.6998 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4452 YYY= 0.5185 ZZZ= 0.6889 XYY= 1.0267 XXY= -1.1184 XXZ= -6.7492 XZZ= 2.3322 YZZ= 0.7187 YYZ= 0.3013 XYZ= -4.2570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1315 YYYY= -195.5212 ZZZZ= -100.8730 XXXY= -13.6530 XXXZ= -6.6619 YYYX= -2.3356 YYYZ= 2.2308 ZZZX= -2.7110 ZZZY= -2.5313 XXYY= -146.2861 XXZZ= -145.7704 YYZZ= -49.1416 XXYZ= 6.1548 YYXZ= 3.9330 ZZXY= 1.4535 N-N= 2.192060851638D+02 E-N=-9.765998998627D+02 KE= 2.312731141696D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07481615 B2=1.07346902 B3=1.31636713 B4=1.07468114 B5=1.5106828 B6=1.08448018 B7=1.08540598 B8=1.54570683 B9=1.08807726 B10=1.08567526 B11=1.51560108 B12=1.0768195 B13=1.31667032 B14=1.07273699 B15=1.0733913 A1=116.26276848 A2=121.76428836 A3=119.7763604 A4=124.31532708 A5=109.21522075 A6=110.27758304 A7=111.97189454 A8=108.96863155 A9=108.48451912 A10=115.84580166 A11=114.1542192 A12=127.22920265 A13=122.93136581 A14=121.13030729 D1=179.92651449 D2=0.42194559 D3=179.28986557 D4=-0.76687767 D5=116.65070079 D6=-121.1769145 D7=167.14111934 D8=51.5186688 D9=-71.10887865 D10=167.44865405 D11=-14.17688161 D12=1.39433384 D13=-178.44822912 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|12-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.1411650097,0.40079089 95,0.3390226596|H,-0.0497236612,0.9328455252,1.2531939443|H,1.16781818 99,0.337096666,0.0320014467|C,-0.8282325493,-0.1419032534,-0.367074957 |H,-0.5966332447,-0.6709719151,-1.273379353|C,-2.2883930258,-0.1006229 769,0.0181390514|H,-2.3944322892,0.4276171328,0.9593166727|H,-2.857550 0969,0.4512715894,-0.723196734|C,-2.8851236374,-1.5177227337,0.1760962 468|H,-3.8525714176,-1.4412689007,0.6681447453|H,-2.2443933895,-2.0888 797719,0.8408782777|C,-3.0779135343,-2.3002999701,-1.1074346486|H,-3.2 895459831,-3.3455793519,-0.9586295806|C,-3.0424233927,-1.8334282287,-2 .3380409828|H,-2.8429268205,-0.8043106303,-2.5658188211|H,-3.217477546 4,-2.4753273924,-3.1803535122||Version=IA32W-G03RevE.01|State=1-A|HF=- 231.6896157|RMSD=4.241e-009|RMSF=7.261e-006|Thermal=0.|Dipole=-0.12676 21,-0.0744563,0.0942552|PG=C01 [X(C6H10)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 12 22:26:42 2010.