Entering Link 1 = C:\G03W\l1.exe PID= 3252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=Gauche2.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; ------- Gauche2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 C 5 B5 3 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 1 A8 2 D7 0 H 3 B10 1 A9 2 D8 0 H 4 B11 3 A10 1 D9 0 H 4 B12 3 A11 1 D10 0 H 5 B13 3 A12 1 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 1.54 B2 1.54 B3 3.70489 B4 1.54 B5 1.3552 B6 1.07 B7 1.07 B8 1.19725 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 47.45606 A3 109.47122 A4 120. A5 109.47122 A6 109.47122 A7 79.37238 A8 109.47122 A9 109.47122 A10 129.03006 A11 106.87448 A12 120. A13 120. A14 120. D1 0. D2 60. D3 -90. D4 -120. D5 120. D6 64.44004 D7 -180. D8 -60. D9 -74.88748 D10 128.40256 D11 90. D12 180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.3552 estimate D2E/DX2 ! ! R6 R(2,9) 1.1973 estimate D2E/DX2 ! ! R7 R(3,5) 1.54 estimate D2E/DX2 ! ! R8 R(3,10) 1.07 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,9) 79.3724 estimate D2E/DX2 ! ! A8 A(4,2,9) 100.628 estimate D2E/DX2 ! ! A9 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(1,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(5,3,10) 109.4712 estimate D2E/DX2 ! ! A13 A(5,3,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,4,12) 119.9994 estimate D2E/DX2 ! ! A16 A(2,4,13) 120.0006 estimate D2E/DX2 ! ! A17 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(3,5,6) 120.0 estimate D2E/DX2 ! ! A19 A(3,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A23 A(15,6,16) 120.0 estimate D2E/DX2 ! ! A24 L(1,2,4,9,-2) 179.9993 estimate D2E/DX2 ! ! D1 D(3,1,2,9) 64.44 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -55.56 estimate D2E/DX2 ! ! D3 D(8,1,2,9) -175.56 estimate D2E/DX2 ! ! D4 D(2,1,3,5) 60.0 estimate D2E/DX2 ! ! D5 D(2,1,3,10) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,3,11) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,3,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,3,10) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,3,11) 60.0 estimate D2E/DX2 ! ! D10 D(8,1,3,5) -60.0 estimate D2E/DX2 ! ! D11 D(8,1,3,10) 60.0 estimate D2E/DX2 ! ! D12 D(8,1,3,11) 180.0 estimate D2E/DX2 ! ! D13 D(3,1,4,12) 120.0074 estimate D2E/DX2 ! ! D14 D(3,1,4,13) -59.9907 estimate D2E/DX2 ! ! D15 D(7,1,4,12) 0.0073 estimate D2E/DX2 ! ! D16 D(7,1,4,13) -179.9908 estimate D2E/DX2 ! ! D17 D(8,1,4,12) -119.9924 estimate D2E/DX2 ! ! D18 D(8,1,4,13) 60.0094 estimate D2E/DX2 ! ! D19 D(9,2,4,12) 55.5671 estimate D2E/DX2 ! ! D20 D(9,2,4,13) -124.4307 estimate D2E/DX2 ! ! D21 D(1,3,5,6) -90.0 estimate D2E/DX2 ! ! D22 D(1,3,5,14) 90.0 estimate D2E/DX2 ! ! D23 D(10,3,5,6) 150.0 estimate D2E/DX2 ! ! D24 D(10,3,5,14) -30.0 estimate D2E/DX2 ! ! D25 D(11,3,5,6) 30.0 estimate D2E/DX2 ! ! D26 D(11,3,5,14) -150.0 estimate D2E/DX2 ! ! D27 D(3,5,6,15) 180.0 estimate D2E/DX2 ! ! D28 D(3,5,6,16) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,5,6,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 -0.513333 4 6 0 -0.000019 0.000000 2.895200 5 6 0 2.177889 -1.257405 0.000000 6 6 0 2.836113 -1.223844 1.184138 7 1 0 -0.504403 0.873651 -0.356667 8 1 0 -0.504403 -0.873651 -0.356667 9 1 0 0.507700 1.061555 1.319197 10 1 0 1.451926 0.000000 -1.583333 11 1 0 1.956329 0.873651 -0.156667 12 1 0 -0.463454 0.802447 3.430183 13 1 0 0.463428 -0.802418 3.430217 14 1 0 2.162590 -2.157554 -0.578271 15 1 0 3.340515 -2.097495 1.540804 16 1 0 2.851411 -0.323695 1.762409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 1.540000 2.514809 0.000000 4 C 2.895200 1.355200 3.704894 0.000000 5 C 2.514809 2.948875 1.540000 3.834910 0.000000 6 C 3.308098 3.109335 2.509019 3.531171 1.355200 7 H 1.070000 2.148263 2.148263 3.404748 3.444314 8 H 1.070000 2.148263 2.148263 3.404748 2.732978 9 H 1.767750 1.197253 2.318756 1.966841 3.147600 10 H 2.148263 3.444314 1.070000 4.708015 2.148263 11 H 2.148263 2.732978 1.070000 3.728867 2.148263 12 H 3.553149 2.105114 4.456896 1.070000 4.794355 13 H 3.553171 2.105127 4.143982 1.070000 3.861706 14 H 3.109057 3.717379 2.272510 4.625680 1.070000 15 H 4.234691 3.944430 3.490808 4.170497 2.105120 16 H 3.367701 2.878331 2.691159 3.085230 2.105120 6 7 8 9 10 6 C 0.000000 7 H 4.234691 0.000000 8 H 3.695370 1.747303 0.000000 9 H 3.265394 1.966768 2.752798 0.000000 10 H 3.327561 2.468846 2.468846 3.231585 0.000000 11 H 2.640315 2.468846 3.024610 2.076537 1.747303 12 H 4.476351 3.787741 4.141403 2.338064 5.426597 13 H 3.294253 4.252810 3.909252 2.816516 5.172686 14 H 2.105120 4.043534 2.968226 4.086772 2.483995 15 H 1.070000 5.216465 4.458877 4.248947 4.210284 16 H 1.070000 4.145553 4.006797 2.758321 3.641061 11 12 13 14 15 11 H 0.000000 12 H 4.327345 0.000000 13 H 4.231276 1.853294 0.000000 14 H 3.067328 5.632532 4.559772 0.000000 15 H 3.691218 5.142917 3.677599 2.425200 0.000000 16 H 2.432624 3.877886 2.951817 3.052261 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 0.316792 -1.372496 -0.259504 2 6 0 1.320027 -0.210405 -0.138416 3 6 0 -1.015416 -0.971470 0.400799 4 6 0 2.202887 0.812225 -0.031868 5 6 0 -1.584107 0.273331 -0.305360 6 6 0 -1.254256 1.511936 0.134667 7 1 0 0.711922 -2.237391 0.231139 8 1 0 0.150233 -1.593665 -1.293063 9 1 0 1.168529 -0.492434 1.015239 10 1 0 -1.712469 -1.778897 0.316667 11 1 0 -0.848857 -0.750302 1.434358 12 1 0 3.127841 0.668652 0.486541 13 1 0 1.974988 1.763221 -0.466114 14 1 0 -2.239671 0.160283 -1.143427 15 1 0 -1.649386 2.376830 -0.355977 16 1 0 -0.598692 1.624984 0.972733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539981 2.7861878 1.9174359 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 220.7492337228 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) = -231.514653832 A.U. after 14 cycles Convg = 0.6558D-08 -V/T = 2.0020 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 -- -11.19565 -11.18123 -11.17686 -11.17652 -11.17394 Alpha occ. eigenvalues -- -11.15997 -1.10468 -1.03051 -0.98335 -0.88027 Alpha occ. eigenvalues -- -0.76088 -0.74311 -0.64958 -0.64232 -0.59560 Alpha occ. eigenvalues -- -0.58868 -0.56139 -0.54341 -0.51457 -0.47817 Alpha occ. eigenvalues -- -0.42626 -0.35297 -0.27620 Alpha virt. eigenvalues -- 0.13068 0.17642 0.25068 0.29295 0.31141 Alpha virt. eigenvalues -- 0.32407 0.34102 0.35469 0.35949 0.36810 Alpha virt. eigenvalues -- 0.38271 0.39168 0.41080 0.44862 0.49930 Alpha virt. eigenvalues -- 0.56877 0.59051 0.88221 0.92824 0.93915 Alpha virt. eigenvalues -- 0.97080 0.98969 1.02862 1.03200 1.05404 Alpha virt. eigenvalues -- 1.07138 1.08803 1.10155 1.13338 1.16313 Alpha virt. eigenvalues -- 1.21701 1.24083 1.25717 1.30484 1.31381 Alpha virt. eigenvalues -- 1.33649 1.35623 1.37887 1.40003 1.42393 Alpha virt. eigenvalues -- 1.45483 1.48416 1.57266 1.62828 1.64999 Alpha virt. eigenvalues -- 1.76180 1.83155 2.03056 2.10853 2.31459 Alpha virt. eigenvalues -- 2.57339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.513689 0.206861 0.247718 0.002306 -0.101398 -0.001261 2 C 0.206861 5.588503 -0.114269 0.515787 -0.008974 -0.003383 3 C 0.247718 -0.114269 5.470879 -0.002673 0.285860 -0.088904 4 C 0.002306 0.515787 -0.002673 5.226477 -0.000548 -0.002200 5 C -0.101398 -0.008974 0.285860 -0.000548 5.294513 0.529038 6 C -0.001261 -0.003383 -0.088904 -0.002200 0.529038 5.215439 7 H 0.417223 -0.057817 -0.043269 0.001536 0.004158 -0.000052 8 H 0.360687 -0.059967 -0.029183 -0.001930 -0.000724 0.000393 9 H -0.139412 0.328868 -0.005315 -0.112304 0.000519 0.001101 10 H -0.040367 0.005177 0.387588 0.000046 -0.040423 0.002525 11 H -0.047935 -0.004030 0.389482 -0.000326 -0.044971 0.000095 12 H 0.002035 -0.077183 -0.000055 0.411456 -0.000002 0.000031 13 H -0.001647 -0.074352 0.000043 0.367756 0.000403 0.001428 14 H 0.000844 0.000161 -0.031343 0.000005 0.401330 -0.039071 15 H -0.000050 0.000100 0.002543 0.000025 -0.050439 0.393636 16 H -0.000138 0.002172 -0.002079 0.001903 -0.052617 0.397653 7 8 9 10 11 12 1 C 0.417223 0.360687 -0.139412 -0.040367 -0.047935 0.002035 2 C -0.057817 -0.059967 0.328868 0.005177 -0.004030 -0.077183 3 C -0.043269 -0.029183 -0.005315 0.387588 0.389482 -0.000055 4 C 0.001536 -0.001930 -0.112304 0.000046 -0.000326 0.411456 5 C 0.004158 -0.000724 0.000519 -0.040423 -0.044971 -0.000002 6 C -0.000052 0.000393 0.001101 0.002525 0.000095 0.000031 7 H 0.504463 -0.035631 -0.031081 -0.000244 -0.002300 0.000143 8 H -0.035631 0.525304 0.013556 -0.002137 0.003330 -0.000135 9 H -0.031081 0.013556 0.788489 -0.000393 0.012259 -0.017175 10 H -0.000244 -0.002137 -0.000393 0.479930 -0.021682 0.000001 11 H -0.002300 0.003330 0.012259 -0.021682 0.480450 -0.000022 12 H 0.000143 -0.000135 -0.017175 0.000001 -0.000022 0.492999 13 H -0.000084 0.000290 0.009883 -0.000001 0.000031 -0.033829 14 H -0.000022 0.000396 -0.000009 -0.001154 0.001536 0.000000 15 H 0.000001 -0.000001 -0.000011 -0.000052 0.000044 0.000000 16 H 0.000013 -0.000002 -0.000314 0.000079 0.001344 0.000053 13 14 15 16 1 C -0.001647 0.000844 -0.000050 -0.000138 2 C -0.074352 0.000161 0.000100 0.002172 3 C 0.000043 -0.031343 0.002543 -0.002079 4 C 0.367756 0.000005 0.000025 0.001903 5 C 0.000403 0.401330 -0.050439 -0.052617 6 C 0.001428 -0.039071 0.393636 0.397653 7 H -0.000084 -0.000022 0.000001 0.000013 8 H 0.000290 0.000396 -0.000001 -0.000002 9 H 0.009883 -0.000009 -0.000011 -0.000314 10 H -0.000001 -0.001154 -0.000052 0.000079 11 H 0.000031 0.001536 0.000044 0.001344 12 H -0.033829 0.000000 0.000000 0.000053 13 H 0.523788 -0.000001 -0.000007 -0.000374 14 H -0.000001 0.442473 -0.001351 0.001901 15 H -0.000007 -0.001351 0.463200 -0.018166 16 H -0.000374 0.001901 -0.018166 0.452276 Mulliken atomic charges: 1 1 C -0.419154 2 C -0.247653 3 C -0.467025 4 C -0.407316 5 C -0.215726 6 C -0.406468 7 H 0.242962 8 H 0.225754 9 H 0.151338 10 H 0.231107 11 H 0.232694 12 H 0.221685 13 H 0.206673 14 H 0.224305 15 H 0.210530 16 H 0.216295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049562 2 C -0.096315 3 C -0.003224 4 C 0.021042 5 C 0.008579 6 C 0.020356 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 682.8499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6082 Y= -0.7128 Z= 0.3625 Tot= 1.0047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5290 YY= -36.6443 ZZ= -39.9771 XY= 1.1668 XZ= 2.6621 YZ= -0.3325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4789 YY= 2.4059 ZZ= -0.9270 XY= 1.1668 XZ= 2.6621 YZ= -0.3325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4435 YYY= 0.7628 ZZZ= 0.4789 XYY= -2.2414 XXY= 0.5578 XXZ= -1.2776 XZZ= -3.5551 YZZ= -1.0786 YYZ= -0.4032 XYZ= 1.2097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.4527 YYYY= -308.1623 ZZZZ= -84.1083 XXXY= 14.9169 XXXZ= 25.2991 YYYX= -2.3368 YYYZ= -4.9919 ZZZX= 3.6014 ZZZY= 1.3564 XXYY= -140.9964 XXZZ= -107.9784 YYZZ= -69.4710 XXYZ= -3.1830 YYXZ= 3.1177 ZZXY= -0.5413 N-N= 2.207492337228D+02 E-N=-9.791946955574D+02 KE= 2.310591410127D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001615491 -0.075211748 -0.002668405 2 6 0.057458995 0.133956428 -0.006006674 3 6 0.003982993 -0.030959891 0.008274854 4 6 0.001019571 -0.056405043 -0.032545059 5 6 0.024808048 0.022210849 0.041554382 6 6 -0.022127020 -0.006736002 -0.049730338 7 1 -0.007956522 0.004107499 0.001895405 8 1 -0.004561936 -0.008966564 -0.013595859 9 1 -0.055794515 0.009097742 0.039312500 10 1 -0.000898055 0.003471335 -0.010094887 11 1 0.005536832 0.008173648 0.001381112 12 1 0.029858881 0.018219918 0.003358994 13 1 -0.031640742 -0.019236065 0.014060774 14 1 -0.003220228 -0.000507971 -0.003682731 15 1 0.001426726 0.000263763 0.005199828 16 1 0.003722465 -0.001477899 0.003286106 ------------------------------------------------------------------- Cartesian Forces: Max 0.133956428 RMS 0.031052968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169657260 RMS 0.029268126 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00232 0.00237 0.00237 0.00827 0.01215 Eigenvalues --- 0.01456 0.02681 0.02681 0.03797 0.04356 Eigenvalues --- 0.04862 0.05410 0.07571 0.08669 0.11079 Eigenvalues --- 0.12376 0.13570 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21898 0.21983 Eigenvalues --- 0.22000 0.22886 0.24867 0.28519 0.28519 Eigenvalues --- 0.28519 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84152714D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.12098591 RMS(Int)= 0.00867398 Iteration 2 RMS(Cart)= 0.01875458 RMS(Int)= 0.00162562 Iteration 3 RMS(Cart)= 0.00023050 RMS(Int)= 0.00162209 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00162209 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01818 0.00000 0.01497 0.01511 2.92529 R2 2.91018 0.01375 0.00000 0.01132 0.01132 2.92150 R3 2.02201 0.00647 0.00000 0.00450 0.00450 2.02650 R4 2.02201 0.01400 0.00000 0.00973 0.00973 2.03173 R5 2.56096 -0.01513 0.00000 -0.00808 -0.00824 2.55272 R6 2.26248 -0.02284 0.00000 -0.02040 -0.02040 2.24208 R7 2.91018 -0.01018 0.00000 -0.00838 -0.00838 2.90179 R8 2.02201 0.01009 0.00000 0.00701 0.00701 2.02902 R9 2.02201 0.00974 0.00000 0.00677 0.00677 2.02878 R10 2.02201 0.00241 0.00000 0.00167 0.00167 2.02368 R11 2.02201 0.00775 0.00000 0.00538 0.00538 2.02739 R12 2.56096 -0.04448 0.00000 -0.02377 -0.02377 2.53719 R13 2.02201 0.00246 0.00000 0.00171 0.00171 2.02372 R14 2.02201 0.00219 0.00000 0.00152 0.00152 2.02353 R15 2.02201 0.00059 0.00000 0.00041 0.00041 2.02241 A1 1.91063 0.01585 0.00000 0.01569 0.01410 1.92473 A2 1.91063 -0.01030 0.00000 -0.01507 -0.01427 1.89636 A3 1.91063 0.00583 0.00000 0.01260 0.01325 1.92388 A4 1.91063 -0.02168 0.00000 -0.01875 -0.02094 1.88969 A5 1.91063 0.00574 0.00000 0.00234 0.00349 1.91412 A6 1.91063 0.00456 0.00000 0.00318 0.00400 1.91463 A7 1.38531 0.16966 0.00000 0.20363 0.20230 1.58761 A8 1.75629 0.08886 0.00000 0.11287 0.11215 1.86844 A9 1.91063 0.01895 0.00000 0.01882 0.01881 1.92944 A10 1.91063 -0.00853 0.00000 -0.00971 -0.00969 1.90094 A11 1.91063 -0.00190 0.00000 0.00001 -0.00003 1.91060 A12 1.91063 -0.00522 0.00000 -0.00528 -0.00524 1.90540 A13 1.91063 -0.00452 0.00000 -0.00276 -0.00283 1.90780 A14 1.91063 0.00122 0.00000 -0.00107 -0.00110 1.90954 A15 2.09438 -0.00458 0.00000 -0.00514 -0.00707 2.08731 A16 2.09441 0.01418 0.00000 0.01592 0.01554 2.10995 A17 2.09440 -0.00960 0.00000 -0.01079 -0.01234 2.08206 A18 2.09440 0.01685 0.00000 0.01611 0.01611 2.11051 A19 2.09440 -0.01258 0.00000 -0.01273 -0.01273 2.08167 A20 2.09440 -0.00427 0.00000 -0.00339 -0.00339 2.09101 A21 2.09440 0.00307 0.00000 0.00345 0.00345 2.09784 A22 2.09440 0.00354 0.00000 0.00398 0.00398 2.09837 A23 2.09440 -0.00661 0.00000 -0.00743 -0.00743 2.08697 A24 3.14158 0.06492 0.00000 0.05716 0.05775 3.19933 D1 1.12469 0.00932 0.00000 0.02792 0.02291 1.14760 D2 -0.96970 0.03247 0.00000 0.05050 0.04870 -0.92100 D3 -3.06410 0.02962 0.00000 0.04812 0.04455 -3.01955 D4 1.04720 0.01530 0.00000 0.02167 0.02249 1.06969 D5 3.14159 0.01528 0.00000 0.02078 0.02155 -3.12004 D6 -1.04720 0.01039 0.00000 0.01353 0.01431 -1.03289 D7 3.14159 -0.00088 0.00000 0.00135 0.00077 -3.14082 D8 -1.04720 -0.00090 0.00000 0.00046 -0.00016 -1.04736 D9 1.04720 -0.00579 0.00000 -0.00679 -0.00741 1.03979 D10 -1.04720 -0.00506 0.00000 -0.00480 -0.00496 -1.05216 D11 1.04720 -0.00507 0.00000 -0.00569 -0.00590 1.04130 D12 3.14159 -0.00997 0.00000 -0.01295 -0.01314 3.12845 D13 2.09453 0.02992 0.00000 0.03423 0.03770 2.13222 D14 -1.04704 0.00182 0.00000 -0.00614 -0.00069 -1.04773 D15 0.00013 -0.01940 0.00000 -0.03240 -0.03415 -0.03402 D16 -3.14143 -0.04750 0.00000 -0.07277 -0.07254 3.06921 D17 -2.09426 -0.00677 0.00000 -0.01017 -0.00958 -2.10384 D18 1.04736 -0.03487 0.00000 -0.05054 -0.04797 0.99939 D19 0.96983 -0.06498 0.00000 -0.10483 -0.10720 0.86263 D20 -2.17172 0.01573 0.00000 -0.00437 -0.01216 -2.18388 D21 -1.57080 -0.00487 0.00000 -0.00865 -0.00865 -1.57945 D22 1.57080 -0.00434 0.00000 -0.00760 -0.00761 1.56319 D23 2.61799 -0.00283 0.00000 -0.00504 -0.00503 2.61296 D24 -0.52360 -0.00230 0.00000 -0.00399 -0.00399 -0.52759 D25 0.52360 0.00164 0.00000 0.00120 0.00120 0.52480 D26 -2.61799 0.00217 0.00000 0.00224 0.00224 -2.61575 D27 3.14159 -0.00077 0.00000 -0.00138 -0.00138 3.14022 D28 0.00000 -0.00072 0.00000 -0.00128 -0.00128 -0.00128 D29 0.00000 -0.00130 0.00000 -0.00243 -0.00243 -0.00243 D30 3.14159 -0.00125 0.00000 -0.00233 -0.00233 3.13926 Item Value Threshold Converged? Maximum Force 0.169657 0.000450 NO RMS Force 0.029268 0.000300 NO Maximum Displacement 0.386350 0.001800 NO RMS Displacement 0.128970 0.001200 NO Predicted change in Energy=-6.545139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007781 0.038526 0.007154 2 6 0 0.028721 0.199213 1.546646 3 6 0 1.450248 -0.049259 -0.542090 4 6 0 -0.066124 -0.074570 2.866045 5 6 0 2.174908 -1.271866 0.039333 6 6 0 2.883046 -1.178083 1.176163 7 1 0 -0.463223 0.901371 -0.421392 8 1 0 -0.538304 -0.846133 -0.266913 9 1 0 0.538613 1.266003 1.448422 10 1 0 1.410736 -0.138331 -1.611371 11 1 0 1.988531 0.841277 -0.277937 12 1 0 -0.481336 0.656468 3.529355 13 1 0 0.346959 -0.977520 3.272309 14 1 0 2.112541 -2.210151 -0.473084 15 1 0 3.382792 -2.038453 1.571942 16 1 0 2.951660 -0.243248 1.692628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547997 0.000000 3 C 1.545991 2.538759 0.000000 4 C 2.862082 1.350840 3.730337 0.000000 5 C 2.532706 3.007022 1.535563 3.800795 0.000000 6 C 3.333747 3.190826 2.505902 3.573660 1.342623 7 H 1.072379 2.146674 2.140008 3.452158 3.448907 8 H 1.075148 2.168700 2.159877 3.260934 2.763431 9 H 1.966148 1.186457 2.554043 2.042669 3.332232 10 H 2.149228 3.463664 1.073711 4.715128 2.143288 11 H 2.156167 2.753580 1.073582 3.865877 2.144941 12 H 3.609292 2.097707 4.561330 1.070886 4.791070 13 H 3.436369 2.112792 4.077813 1.072850 3.725610 14 H 3.117241 3.771823 2.261161 4.522949 1.070906 15 H 4.260646 4.032069 3.487227 4.174513 2.096552 16 H 3.403916 2.959840 2.699229 3.242280 2.096374 6 7 8 9 10 6 C 0.000000 7 H 4.251332 0.000000 8 H 3.728042 1.755924 0.000000 9 H 3.397653 2.152402 2.926302 0.000000 10 H 3.319506 2.451275 2.471296 3.477799 0.000000 11 H 2.644310 2.456682 3.038481 2.294117 1.752576 12 H 4.496905 3.958372 4.083222 2.396270 5.535223 13 H 3.296331 4.222565 3.650623 2.897705 5.068154 14 H 2.092572 4.039653 2.988316 4.272363 2.465900 15 H 1.070805 5.235243 4.491993 4.361656 4.199160 16 H 1.070215 4.176201 4.047607 2.856619 3.647172 11 12 13 14 15 11 H 0.000000 12 H 4.542012 0.000000 13 H 4.313587 1.849881 0.000000 14 H 3.060175 5.564640 4.320258 0.000000 15 H 3.695789 5.101524 3.637734 2.413534 0.000000 16 H 2.446822 3.996062 3.133531 3.043540 1.850190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372175 -1.357126 -0.246283 2 6 0 1.372947 -0.212016 0.042634 3 6 0 -1.021543 -1.007329 0.324050 4 6 0 2.175684 0.861789 -0.122662 5 6 0 -1.571574 0.263951 -0.338722 6 6 0 -1.331191 1.475608 0.187339 7 1 0 0.720344 -2.247606 0.239332 8 1 0 0.297571 -1.527326 -1.305249 9 1 0 1.299986 -0.415617 1.209211 10 1 0 -1.691582 -1.823795 0.130955 11 1 0 -0.945689 -0.850983 1.383474 12 1 0 3.124116 0.894460 0.373531 13 1 0 1.841451 1.719822 -0.673183 14 1 0 -2.155356 0.177923 -1.232387 15 1 0 -1.719397 2.354600 -0.285200 16 1 0 -0.750431 1.569255 1.081380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7328150 2.7364144 1.8970326 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 219.7283768020 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) = -231.578073091 A.U. after 15 cycles Convg = 0.1843D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009177527 -0.059531926 0.017609071 2 6 0.048081672 0.114070488 -0.004015150 3 6 0.002789004 -0.024303099 0.008582758 4 6 0.007295067 -0.036405167 -0.039459123 5 6 0.017773070 0.019689057 0.026978086 6 6 -0.017947133 -0.007619183 -0.034882641 7 1 -0.007780758 0.004902292 0.004911563 8 1 -0.003222033 -0.005382311 -0.007503463 9 1 -0.055806434 -0.008945551 0.020426874 10 1 0.000196248 0.003171761 -0.008016404 11 1 0.003520732 0.006285435 0.000196869 12 1 0.027863195 0.012927348 0.005607604 13 1 -0.033775355 -0.018211813 0.004528694 14 1 -0.003291784 -0.000795706 -0.003011796 15 1 0.001606159 0.000951297 0.004621250 16 1 0.003520825 -0.000802921 0.003425808 ------------------------------------------------------------------- Cartesian Forces: Max 0.114070488 RMS 0.025978633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116621170 RMS 0.022961917 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.69D-01 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.755 Quartic linear search produced a step of 1.41838. Iteration 1 RMS(Cart)= 0.13995613 RMS(Int)= 0.01755556 Iteration 2 RMS(Cart)= 0.05627470 RMS(Int)= 0.00510483 Iteration 3 RMS(Cart)= 0.00230599 RMS(Int)= 0.00493973 Iteration 4 RMS(Cart)= 0.00004363 RMS(Int)= 0.00493972 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00493972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92529 -0.00593 0.02143 0.00000 0.02217 2.94746 R2 2.92150 0.00856 0.01606 0.00000 0.01606 2.93756 R3 2.02650 0.00540 0.00638 0.00000 0.00638 2.03288 R4 2.03173 0.00798 0.01380 0.00000 0.01380 2.04553 R5 2.55272 -0.02076 -0.01169 0.00000 -0.01254 2.54017 R6 2.24208 -0.03372 -0.02894 0.00000 -0.02894 2.21314 R7 2.90179 -0.00940 -0.01189 0.00000 -0.01189 2.88990 R8 2.02902 0.00771 0.00995 0.00000 0.00995 2.03897 R9 2.02878 0.00703 0.00960 0.00000 0.00960 2.03838 R10 2.02368 0.00149 0.00238 0.00000 0.00238 2.02606 R11 2.02739 0.00404 0.00764 0.00000 0.00764 2.03503 R12 2.53719 -0.03001 -0.03371 0.00000 -0.03371 2.50348 R13 2.02372 0.00233 0.00243 0.00000 0.00243 2.02615 R14 2.02353 0.00169 0.00216 0.00000 0.00216 2.02569 R15 2.02241 0.00118 0.00058 0.00000 0.00058 2.02299 A1 1.92473 0.00835 0.02000 0.00000 0.01143 1.93616 A2 1.89636 -0.01190 -0.02024 0.00000 -0.01707 1.87930 A3 1.92388 0.00531 0.01879 0.00000 0.02278 1.94666 A4 1.88969 -0.01450 -0.02970 0.00000 -0.03419 1.85550 A5 1.91412 0.00750 0.00495 0.00000 0.00633 1.92045 A6 1.91463 0.00473 0.00567 0.00000 0.00857 1.92320 A7 1.58761 0.11662 0.28694 0.00000 0.27988 1.86749 A8 1.86844 0.07619 0.15907 0.00000 0.15658 2.02502 A9 1.92944 0.01050 0.02668 0.00000 0.02665 1.95610 A10 1.90094 -0.00445 -0.01375 0.00000 -0.01368 1.88726 A11 1.91060 -0.00141 -0.00005 0.00000 -0.00021 1.91039 A12 1.90540 -0.00271 -0.00743 0.00000 -0.00727 1.89813 A13 1.90780 -0.00192 -0.00401 0.00000 -0.00423 1.90357 A14 1.90954 -0.00009 -0.00156 0.00000 -0.00166 1.90788 A15 2.08731 -0.00461 -0.01003 0.00000 -0.01735 2.06997 A16 2.10995 0.00606 0.02205 0.00000 0.02483 2.13478 A17 2.08206 -0.00515 -0.01750 0.00000 -0.02252 2.05953 A18 2.11051 0.01285 0.02286 0.00000 0.02286 2.13337 A19 2.08167 -0.01014 -0.01805 0.00000 -0.01805 2.06361 A20 2.09101 -0.00271 -0.00480 0.00000 -0.00480 2.08621 A21 2.09784 0.00300 0.00489 0.00000 0.00489 2.10274 A22 2.09837 0.00331 0.00564 0.00000 0.00564 2.10402 A23 2.08697 -0.00631 -0.01054 0.00000 -0.01054 2.07643 A24 3.19933 0.06931 0.08191 0.00000 0.08289 3.28222 D1 1.14760 0.00610 0.03249 0.00000 0.01931 1.16691 D2 -0.92100 0.02603 0.06908 0.00000 0.06427 -0.85674 D3 -3.01955 0.02443 0.06320 0.00000 0.05077 -2.96877 D4 1.06969 0.01392 0.03190 0.00000 0.03377 1.10346 D5 -3.12004 0.01421 0.03056 0.00000 0.03228 -3.08776 D6 -1.03289 0.01059 0.02029 0.00000 0.02204 -1.01085 D7 -3.14082 -0.00441 0.00110 0.00000 -0.00059 -3.14141 D8 -1.04736 -0.00413 -0.00023 0.00000 -0.00208 -1.04944 D9 1.03979 -0.00775 -0.01051 0.00000 -0.01232 1.02747 D10 -1.05216 -0.00300 -0.00703 0.00000 -0.00693 -1.05909 D11 1.04130 -0.00271 -0.00836 0.00000 -0.00842 1.03288 D12 3.12845 -0.00634 -0.01864 0.00000 -0.01866 3.10979 D13 2.13222 0.02460 0.05347 0.00000 0.06062 2.19285 D14 -1.04773 0.00440 -0.00098 0.00000 0.01351 -1.03421 D15 -0.03402 -0.01855 -0.04844 0.00000 -0.05386 -0.08788 D16 3.06921 -0.03874 -0.10289 0.00000 -0.10097 2.96824 D17 -2.10384 -0.00687 -0.01358 0.00000 -0.00984 -2.11368 D18 0.99939 -0.02707 -0.06804 0.00000 -0.05696 0.94244 D19 0.86263 -0.05358 -0.15204 0.00000 -0.15804 0.70459 D20 -2.18388 -0.00801 -0.01725 0.00000 -0.04115 -2.22503 D21 -1.57945 -0.00284 -0.01227 0.00000 -0.01229 -1.59174 D22 1.56319 -0.00276 -0.01079 0.00000 -0.01081 1.55238 D23 2.61296 -0.00211 -0.00714 0.00000 -0.00712 2.60584 D24 -0.52759 -0.00203 -0.00566 0.00000 -0.00564 -0.53323 D25 0.52480 0.00078 0.00170 0.00000 0.00170 0.52649 D26 -2.61575 0.00086 0.00318 0.00000 0.00317 -2.61258 D27 3.14022 -0.00075 -0.00195 0.00000 -0.00195 3.13827 D28 -0.00128 -0.00073 -0.00182 0.00000 -0.00181 -0.00309 D29 -0.00243 -0.00084 -0.00344 0.00000 -0.00345 -0.00588 D30 3.13926 -0.00081 -0.00331 0.00000 -0.00331 3.13595 Item Value Threshold Converged? Maximum Force 0.116621 0.000450 NO RMS Force 0.022962 0.000300 NO Maximum Displacement 0.690195 0.001800 NO RMS Displacement 0.183767 0.001200 NO Predicted change in Energy=-6.198663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006590 0.090723 0.047997 2 6 0 0.077580 0.470530 1.559110 3 6 0 1.430573 -0.115805 -0.540263 4 6 0 -0.116745 -0.161249 2.729568 5 6 0 2.162382 -1.283697 0.122421 6 6 0 2.938162 -1.120548 1.183836 7 1 0 -0.419833 0.925971 -0.479044 8 1 0 -0.592575 -0.796654 -0.110940 9 1 0 0.572840 1.529876 1.622998 10 1 0 1.331629 -0.321884 -1.594743 11 1 0 2.009078 0.784571 -0.405469 12 1 0 -0.455875 0.410054 3.571052 13 1 0 0.232091 -1.164494 2.907073 14 1 0 2.038087 -2.263105 -0.295792 15 1 0 3.435647 -1.959855 1.627844 16 1 0 3.077917 -0.149191 1.611562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559729 0.000000 3 C 1.554488 2.565491 0.000000 4 C 2.696206 1.344202 3.617742 0.000000 5 C 2.557735 3.080225 1.529270 3.640265 0.000000 6 C 3.369187 3.294736 2.500970 3.555559 1.324784 7 H 1.075754 2.146838 2.124393 3.401338 3.451409 8 H 1.082449 2.200892 2.177384 2.949346 2.807393 9 H 2.207358 1.171144 2.850206 2.135399 3.562944 10 H 2.150481 3.485304 1.078974 4.563251 2.136325 11 H 2.167260 2.772882 1.078663 3.904121 2.140071 12 H 3.567599 2.082341 4.553914 1.072143 4.649421 13 H 3.130613 2.124660 3.797399 1.076891 3.390357 14 H 3.128207 3.841485 2.244936 4.267775 1.072190 15 H 4.296419 4.145854 3.481599 4.131376 2.084392 16 H 3.454757 3.064120 2.710204 3.384664 2.083950 6 7 8 9 10 6 C 0.000000 7 H 4.269606 0.000000 8 H 3.774580 1.769965 0.000000 9 H 3.579435 2.401808 3.126895 0.000000 10 H 3.307463 2.422715 2.475810 3.789279 0.000000 11 H 2.649257 2.434135 3.058695 2.594791 1.759986 12 H 4.422785 4.082982 3.877099 2.471268 5.515101 13 H 3.208472 4.032473 3.150204 3.004095 4.710130 14 H 2.074818 4.030528 3.017454 4.496155 2.440224 15 H 1.071947 5.256585 4.539050 4.513747 4.182691 16 H 1.070521 4.214364 4.105939 3.015760 3.655097 11 12 13 14 15 11 H 0.000000 12 H 4.693503 0.000000 13 H 4.234321 1.842109 0.000000 14 H 3.049787 5.321477 3.837566 0.000000 15 H 3.701531 4.953430 3.540028 2.396979 0.000000 16 H 2.466322 4.079221 3.287539 3.031151 1.845736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546075 1.286863 -0.229450 2 6 0 -1.448602 0.121695 0.281025 3 6 0 0.926792 1.089319 0.226697 4 6 0 -1.999521 -0.983961 -0.248968 5 6 0 1.547842 -0.175470 -0.367670 6 6 0 1.501790 -1.344503 0.253857 7 1 0 -0.888009 2.193595 0.237631 8 1 0 -0.591081 1.381607 -1.306806 9 1 0 -1.493494 0.209398 1.448017 10 1 0 1.497683 1.943721 -0.102343 11 1 0 0.964478 1.028099 1.302961 12 1 0 -2.920074 -1.347024 0.163655 13 1 0 -1.466004 -1.621544 -0.933470 14 1 0 2.036600 -0.101691 -1.319123 15 1 0 1.944010 -2.214160 -0.190226 16 1 0 1.022530 -1.435661 1.206755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7567379 2.7410020 1.9405263 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 219.8954216091 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) = -231.634915683 A.U. after 14 cycles Convg = 0.9517D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024294437 -0.018646690 0.029819734 2 6 0.028560283 0.045674012 -0.005179406 3 6 0.002053410 -0.018027517 0.005026107 4 6 0.014082137 0.005824302 -0.027403631 5 6 0.005419806 0.013537805 0.007341932 6 6 -0.007937656 -0.006135764 -0.014353540 7 1 -0.008806550 0.003539469 0.002156437 8 1 -0.000804047 0.000872656 0.001401124 9 1 -0.050696864 -0.026433656 0.001207977 10 1 0.001765666 0.002936444 -0.005214259 11 1 0.000866342 0.003579854 -0.001150361 12 1 0.022331082 0.004050454 0.009009563 13 1 -0.032969000 -0.011303782 -0.007566332 14 1 -0.003317171 -0.001016576 -0.002154975 15 1 0.001878189 0.001718217 0.003673185 16 1 0.003279937 -0.000169229 0.003386445 ------------------------------------------------------------------- Cartesian Forces: Max 0.050696864 RMS 0.015821984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049977937 RMS 0.013472727 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00232 0.00237 0.00237 0.00760 0.01229 Eigenvalues --- 0.01511 0.02681 0.02682 0.03546 0.04085 Eigenvalues --- 0.04809 0.05372 0.08024 0.09055 0.11941 Eigenvalues --- 0.12664 0.14590 0.15450 0.15792 0.15970 Eigenvalues --- 0.16000 0.16000 0.19431 0.21122 0.21993 Eigenvalues --- 0.22360 0.22770 0.27304 0.28446 0.28519 Eigenvalues --- 0.32883 0.37116 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37717 Eigenvalues --- 0.52905 0.546771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.41782343D-02. Quartic linear search produced a step of 0.68136. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.16642391 RMS(Int)= 0.01997547 Iteration 2 RMS(Cart)= 0.03739010 RMS(Int)= 0.00411425 Iteration 3 RMS(Cart)= 0.00113318 RMS(Int)= 0.00404952 Iteration 4 RMS(Cart)= 0.00001375 RMS(Int)= 0.00404951 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00404951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94746 -0.02403 0.01511 -0.06015 -0.04453 2.90293 R2 2.93756 0.00545 0.01094 0.00690 0.01784 2.95540 R3 2.03288 0.00518 0.00435 0.00731 0.01165 2.04453 R4 2.04553 -0.00048 0.00940 -0.00665 0.00275 2.04828 R5 2.54017 -0.02416 -0.00855 -0.02592 -0.03506 2.50511 R6 2.21314 -0.04528 -0.01972 -0.10177 -0.12149 2.09166 R7 2.88990 -0.00730 -0.00810 -0.01100 -0.01910 2.87080 R8 2.03897 0.00437 0.00678 0.00390 0.01068 2.04965 R9 2.03838 0.00331 0.00654 0.00212 0.00866 2.04703 R10 2.02606 0.00217 0.00162 0.00363 0.00525 2.03131 R11 2.03503 -0.00140 0.00520 -0.00584 -0.00064 2.03439 R12 2.50348 -0.00804 -0.02297 0.00221 -0.02076 2.48272 R13 2.02615 0.00215 0.00165 0.00296 0.00461 2.03076 R14 2.02569 0.00105 0.00147 0.00105 0.00252 2.02820 R15 2.02299 0.00163 0.00039 0.00264 0.00303 2.02602 A1 1.93616 0.01225 0.00779 0.03744 0.04404 1.98021 A2 1.87930 -0.01110 -0.01163 -0.03382 -0.04455 1.83474 A3 1.94666 -0.00324 0.01552 -0.02998 -0.01325 1.93340 A4 1.85550 -0.00371 -0.02330 0.02188 -0.00035 1.85515 A5 1.92045 0.00265 0.00431 0.00740 0.00731 1.92777 A6 1.92320 0.00288 0.00584 -0.00133 0.00550 1.92870 A7 1.86749 0.03866 0.19070 -0.02169 0.17451 2.04200 A8 2.02502 0.03189 0.10669 0.01183 0.12663 2.15166 A9 1.95610 0.00331 0.01816 -0.00001 0.01810 1.97420 A10 1.88726 -0.00069 -0.00932 0.00472 -0.00458 1.88268 A11 1.91039 -0.00097 -0.00014 -0.00316 -0.00348 1.90691 A12 1.89813 -0.00104 -0.00495 0.00023 -0.00464 1.89348 A13 1.90357 0.00060 -0.00288 0.00672 0.00370 1.90727 A14 1.90788 -0.00133 -0.00113 -0.00884 -0.01004 1.89784 A15 2.06997 0.00597 -0.01182 0.03874 0.02817 2.09814 A16 2.13478 -0.00236 0.01692 -0.01874 -0.00155 2.13323 A17 2.05953 -0.00290 -0.01535 0.00648 -0.01263 2.04691 A18 2.13337 0.00872 0.01557 0.01402 0.02960 2.16296 A19 2.06361 -0.00754 -0.01230 -0.01484 -0.02714 2.03647 A20 2.08621 -0.00118 -0.00327 0.00082 -0.00245 2.08375 A21 2.10274 0.00287 0.00333 0.00764 0.01097 2.11371 A22 2.10402 0.00301 0.00385 0.00776 0.01160 2.11562 A23 2.07643 -0.00588 -0.00718 -0.01539 -0.02257 2.05386 A24 3.28222 0.04998 0.05648 0.08137 0.12960 3.41182 D1 1.16691 0.00944 0.01315 0.12047 0.13065 1.29756 D2 -0.85674 0.01371 0.04379 0.09363 0.13451 -0.72222 D3 -2.96877 0.01936 0.03459 0.13558 0.16292 -2.80585 D4 1.10346 0.00661 0.02301 0.00718 0.02976 1.13322 D5 -3.08776 0.00690 0.02200 0.01055 0.03204 -3.05572 D6 -1.01085 0.00434 0.01502 0.00086 0.01541 -0.99544 D7 -3.14141 -0.00236 -0.00040 -0.00098 -0.00088 3.14090 D8 -1.04944 -0.00208 -0.00142 0.00240 0.00140 -1.04804 D9 1.02747 -0.00463 -0.00840 -0.00729 -0.01523 1.01224 D10 -1.05909 0.00035 -0.00472 0.01417 0.00949 -1.04959 D11 1.03288 0.00064 -0.00574 0.01755 0.01178 1.04466 D12 3.10979 -0.00192 -0.01272 0.00786 -0.00486 3.10493 D13 2.19285 0.00738 0.04131 -0.03989 -0.00488 2.18797 D14 -1.03421 -0.00046 0.00921 -0.07902 -0.06581 -1.10002 D15 -0.08788 -0.01299 -0.03670 -0.04501 -0.08534 -0.17323 D16 2.96824 -0.02084 -0.06880 -0.08414 -0.14627 2.82197 D17 -2.11368 -0.00564 -0.00671 -0.04509 -0.05063 -2.16432 D18 0.94244 -0.01348 -0.03881 -0.08422 -0.11156 0.83088 D19 0.70459 -0.02846 -0.10768 -0.11465 -0.20630 0.49829 D20 -2.22503 -0.03207 -0.02804 -0.26229 -0.30908 -2.53411 D21 -1.59174 -0.00137 -0.00837 -0.00588 -0.01429 -1.60603 D22 1.55238 -0.00144 -0.00737 -0.00757 -0.01498 1.53740 D23 2.60584 -0.00189 -0.00485 -0.01190 -0.01674 2.58910 D24 -0.53323 -0.00195 -0.00384 -0.01359 -0.01743 -0.55066 D25 0.52649 -0.00002 0.00116 -0.00526 -0.00407 0.52242 D26 -2.61258 -0.00008 0.00216 -0.00695 -0.00476 -2.61733 D27 3.13827 -0.00043 -0.00133 -0.00157 -0.00289 3.13537 D28 -0.00309 -0.00049 -0.00123 -0.00237 -0.00361 -0.00670 D29 -0.00588 -0.00038 -0.00235 0.00012 -0.00223 -0.00810 D30 3.13595 -0.00043 -0.00226 -0.00068 -0.00294 3.13301 Item Value Threshold Converged? Maximum Force 0.049978 0.000450 NO RMS Force 0.013473 0.000300 NO Maximum Displacement 0.967349 0.001800 NO RMS Displacement 0.193985 0.001200 NO Predicted change in Energy=-4.424132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000306 0.142347 0.103554 2 6 0 0.045826 0.680721 1.541567 3 6 0 1.413803 -0.163494 -0.491730 4 6 0 -0.019989 -0.194438 2.535099 5 6 0 2.135603 -1.286941 0.232645 6 6 0 2.957844 -1.100585 1.240246 7 1 0 -0.409595 0.950501 -0.487564 8 1 0 -0.634699 -0.733840 0.040972 9 1 0 0.377759 1.728079 1.675710 10 1 0 1.282810 -0.451483 -1.529188 11 1 0 2.019373 0.733858 -0.453484 12 1 0 -0.199828 0.140965 3.540396 13 1 0 0.198371 -1.239287 2.395175 14 1 0 1.948861 -2.285468 -0.117931 15 1 0 3.439830 -1.929089 1.723153 16 1 0 3.171275 -0.116603 1.608591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536165 0.000000 3 C 1.563930 2.591980 0.000000 4 C 2.454842 1.325648 3.349390 0.000000 5 C 2.572747 3.154702 1.519161 3.337879 0.000000 6 C 3.403524 3.426907 2.502387 3.371236 1.313799 7 H 1.081920 2.097036 2.136770 3.255636 3.464518 8 H 1.083906 2.171609 2.192129 2.624785 2.831473 9 H 2.264662 1.106856 3.057652 2.143088 3.776612 10 H 2.159466 3.498793 1.084627 4.275721 2.128216 11 H 2.176421 2.806767 1.083244 3.735286 2.137268 12 H 3.442665 2.084946 4.353682 1.074924 4.293527 13 H 2.683220 2.106739 3.311922 1.076554 2.903734 14 H 3.120931 3.895351 2.220088 3.909904 1.074632 15 H 4.329465 4.285247 3.482501 3.954569 2.082059 16 H 3.519550 3.226243 2.739024 3.323950 2.082194 6 7 8 9 10 6 C 0.000000 7 H 4.304872 0.000000 8 H 3.805145 1.779614 0.000000 9 H 3.853285 2.429878 3.123857 0.000000 10 H 3.301035 2.432031 2.494388 3.980072 0.000000 11 H 2.667326 2.438848 3.072901 2.866503 1.762015 12 H 4.099150 4.113856 3.633231 2.515868 5.315063 13 H 2.994627 3.670827 2.547892 3.058605 4.146958 14 H 2.065585 4.021249 3.017878 4.668412 2.408064 15 H 1.073279 5.291255 4.567290 4.770053 4.172981 16 H 1.072124 4.284297 4.162193 3.348296 3.677512 11 12 13 14 15 11 H 0.000000 12 H 4.607326 0.000000 13 H 3.914614 1.837170 0.000000 14 H 3.038733 4.887516 3.236420 0.000000 15 H 3.721120 4.564495 3.381493 2.395743 0.000000 16 H 2.510441 3.893912 3.273727 3.029711 1.835851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798603 1.137762 -0.217118 2 6 0 -1.555981 -0.053960 0.387844 3 6 0 0.712433 1.183350 0.183590 4 6 0 -1.611534 -1.176495 -0.315128 5 6 0 1.508691 0.008330 -0.357844 6 6 0 1.702362 -1.111924 0.300631 7 1 0 -1.255572 2.014786 0.221697 8 1 0 -0.905077 1.153517 -1.295667 9 1 0 -1.798000 -0.000243 1.466581 10 1 0 1.135265 2.098725 -0.216057 11 1 0 0.795217 1.204252 1.263464 12 1 0 -2.294639 -1.957453 -0.034177 13 1 0 -0.922268 -1.387877 -1.114627 14 1 0 1.931043 0.122931 -1.339332 15 1 0 2.268701 -1.916420 -0.128291 16 1 0 1.301122 -1.254595 1.284553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8997675 2.8493108 2.0482130 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 222.6493371662 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) = -231.669043605 A.U. after 14 cycles Convg = 0.5591D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015433026 0.018342779 0.005687617 2 6 0.024836655 -0.019772562 -0.010482392 3 6 0.000638520 -0.007852180 0.004438621 4 6 0.001740241 0.020127203 0.010174386 5 6 -0.002868915 0.004126732 -0.004632497 6 6 0.001983596 -0.001878753 -0.000790899 7 1 -0.006994320 -0.004388532 -0.007227022 8 1 0.000784814 0.003450754 0.000646857 9 1 -0.028349045 -0.014626098 0.000331575 10 1 0.001138567 0.002883555 -0.001302882 11 1 -0.001108216 0.001071567 -0.000842427 12 1 0.013449688 -0.001942812 0.004131934 13 1 -0.021231366 0.000078215 -0.003329255 14 1 -0.002358902 -0.000769033 -0.000454180 15 1 0.001208427 0.001313716 0.001717200 16 1 0.001697230 -0.000164550 0.001933364 ------------------------------------------------------------------- Cartesian Forces: Max 0.028349045 RMS 0.009377609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027271415 RMS 0.007085589 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.71D-01 RLast= 5.85D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00237 0.00237 0.00538 0.01244 Eigenvalues --- 0.01922 0.02681 0.02682 0.03395 0.03953 Eigenvalues --- 0.04706 0.05340 0.08283 0.09222 0.12237 Eigenvalues --- 0.12792 0.13904 0.15290 0.15757 0.16000 Eigenvalues --- 0.16000 0.16030 0.18931 0.20963 0.21948 Eigenvalues --- 0.22170 0.24443 0.28429 0.28512 0.30123 Eigenvalues --- 0.36396 0.37081 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.39907 Eigenvalues --- 0.52987 0.545921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47287497D-02. Quartic linear search produced a step of 0.10468. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.10637604 RMS(Int)= 0.01701357 Iteration 2 RMS(Cart)= 0.02280732 RMS(Int)= 0.00220265 Iteration 3 RMS(Cart)= 0.00070545 RMS(Int)= 0.00216809 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00216809 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00216809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90293 -0.00465 -0.00466 0.00715 0.00244 2.90537 R2 2.95540 0.00052 0.00187 -0.00111 0.00076 2.95616 R3 2.04453 0.00332 0.00122 0.00499 0.00621 2.05075 R4 2.04828 -0.00329 0.00029 -0.00438 -0.00409 2.04419 R5 2.50511 -0.00413 -0.00367 0.00340 -0.00022 2.50489 R6 2.09166 -0.02230 -0.01272 -0.03871 -0.05142 2.04023 R7 2.87080 -0.00317 -0.00200 -0.00630 -0.00830 2.86249 R8 2.04965 0.00034 0.00112 -0.00025 0.00087 2.05052 R9 2.04703 0.00024 0.00091 0.00019 0.00110 2.04813 R10 2.03131 0.00101 0.00055 0.00064 0.00119 2.03250 R11 2.03439 -0.00395 -0.00007 -0.00657 -0.00663 2.02776 R12 2.48272 0.00515 -0.00217 0.00657 0.00440 2.48712 R13 2.03076 0.00127 0.00048 0.00195 0.00243 2.03319 R14 2.02820 0.00030 0.00026 0.00039 0.00066 2.02886 R15 2.02602 0.00085 0.00032 0.00106 0.00138 2.02740 A1 1.98021 0.01317 0.00461 0.03819 0.04284 2.02305 A2 1.83474 0.00015 -0.00466 0.03549 0.03011 1.86485 A3 1.93340 -0.00783 -0.00139 -0.01389 -0.01506 1.91834 A4 1.85515 0.00048 -0.00004 -0.00439 -0.00548 1.84966 A5 1.92777 -0.00217 0.00077 -0.01043 -0.01067 1.91710 A6 1.92870 -0.00364 0.00058 -0.04516 -0.04433 1.88437 A7 2.04200 -0.02363 0.01827 -0.08363 -0.06531 1.97670 A8 2.15166 -0.02727 0.01326 -0.11194 -0.09912 2.05254 A9 1.97420 0.00385 0.00190 0.02030 0.02207 1.99628 A10 1.88268 -0.00151 -0.00048 -0.01489 -0.01536 1.86732 A11 1.90691 -0.00142 -0.00036 -0.00043 -0.00116 1.90575 A12 1.89348 -0.00091 -0.00049 -0.00445 -0.00479 1.88869 A13 1.90727 0.00045 0.00039 0.01129 0.01149 1.91876 A14 1.89784 -0.00064 -0.00105 -0.01349 -0.01461 1.88323 A15 2.09814 0.01166 0.00295 0.04255 0.03555 2.13369 A16 2.13323 -0.00565 -0.00016 -0.00591 -0.01583 2.11741 A17 2.04691 -0.00390 -0.00132 -0.01320 -0.02446 2.02245 A18 2.16296 0.00367 0.00310 0.01028 0.01338 2.17634 A19 2.03647 -0.00336 -0.00284 -0.01058 -0.01342 2.02305 A20 2.08375 -0.00032 -0.00026 0.00029 0.00003 2.08378 A21 2.11371 0.00168 0.00115 0.00611 0.00726 2.12096 A22 2.11562 0.00162 0.00121 0.00586 0.00708 2.12270 A23 2.05386 -0.00330 -0.00236 -0.01197 -0.01433 2.03952 A24 3.41182 -0.00767 0.01357 -0.04124 -0.02671 3.38511 D1 1.29756 0.00856 0.01368 0.13445 0.14971 1.44726 D2 -0.72222 0.00119 0.01408 0.09857 0.11292 -0.60930 D3 -2.80585 0.00954 0.01705 0.13877 0.15620 -2.64965 D4 1.13322 -0.00176 0.00311 0.01881 0.02180 1.15501 D5 -3.05572 -0.00153 0.00335 0.01569 0.01880 -3.03692 D6 -0.99544 -0.00393 0.00161 -0.00911 -0.00765 -1.00309 D7 3.14090 0.00563 -0.00009 0.07911 0.07907 -3.06322 D8 -1.04804 0.00586 0.00015 0.07599 0.07607 -0.97197 D9 1.01224 0.00346 -0.00159 0.05119 0.04962 1.06186 D10 -1.04959 0.00035 0.00099 0.01649 0.01771 -1.03189 D11 1.04466 0.00057 0.00123 0.01337 0.01471 1.05937 D12 3.10493 -0.00183 -0.00051 -0.01143 -0.01174 3.09319 D13 2.18797 -0.00883 -0.00051 -0.13117 -0.13215 2.05582 D14 -1.10002 -0.01011 -0.00689 -0.18965 -0.19817 -1.29819 D15 -0.17323 -0.00083 -0.00893 -0.08089 -0.08979 -0.26301 D16 2.82197 -0.00212 -0.01531 -0.13937 -0.15581 2.66616 D17 -2.16432 -0.00438 -0.00530 -0.10527 -0.10948 -2.27380 D18 0.83088 -0.00567 -0.01168 -0.16375 -0.17550 0.65537 D19 0.49829 0.00147 -0.02160 -0.09935 -0.12330 0.37499 D20 -2.53411 -0.02180 -0.03235 -0.35873 -0.38742 -2.92154 D21 -1.60603 -0.00162 -0.00150 -0.05241 -0.05400 -1.66003 D22 1.53740 -0.00146 -0.00157 -0.04711 -0.04879 1.48861 D23 2.58910 -0.00153 -0.00175 -0.04343 -0.04520 2.54390 D24 -0.55066 -0.00136 -0.00182 -0.03813 -0.03999 -0.59065 D25 0.52242 -0.00049 -0.00043 -0.03105 -0.03135 0.49108 D26 -2.61733 -0.00033 -0.00050 -0.02576 -0.02613 -2.64347 D27 3.13537 0.00002 -0.00030 0.00011 -0.00018 3.13519 D28 -0.00670 0.00004 -0.00038 0.00103 0.00066 -0.00604 D29 -0.00810 -0.00015 -0.00023 -0.00534 -0.00558 -0.01368 D30 3.13301 -0.00013 -0.00031 -0.00442 -0.00474 3.12827 Item Value Threshold Converged? Maximum Force 0.027271 0.000450 NO RMS Force 0.007086 0.000300 NO Maximum Displacement 0.524926 0.001800 NO RMS Displacement 0.125324 0.001200 NO Predicted change in Energy=-1.857041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015709 0.130022 0.083458 2 6 0 -0.057162 0.620994 1.538587 3 6 0 1.451355 -0.142185 -0.475075 4 6 0 0.001667 -0.114163 2.640006 5 6 0 2.173151 -1.295337 0.191082 6 6 0 3.018654 -1.171899 1.192121 7 1 0 -0.401244 0.917831 -0.535561 8 1 0 -0.599217 -0.751444 -0.039193 9 1 0 0.099980 1.684501 1.638034 10 1 0 1.342661 -0.373854 -1.529555 11 1 0 2.043346 0.761866 -0.391905 12 1 0 -0.141122 0.306849 3.619381 13 1 0 0.055086 -1.184877 2.593744 14 1 0 1.965450 -2.273016 -0.207170 15 1 0 3.498210 -2.026617 1.630480 16 1 0 3.261028 -0.213428 1.608777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537454 0.000000 3 C 1.564332 2.629240 0.000000 4 C 2.568221 1.325533 3.436002 0.000000 5 C 2.588009 3.234562 1.514766 3.479619 0.000000 6 C 3.455693 3.577030 2.509240 3.509614 1.316127 7 H 1.085208 2.123345 2.135279 3.363268 3.471835 8 H 1.081739 2.160278 2.183125 2.818740 2.834585 9 H 2.200049 1.079644 3.102938 2.061263 3.907832 10 H 2.148605 3.516067 1.085086 4.387590 2.121188 11 H 2.176352 2.856358 1.083826 3.758771 2.142150 12 H 3.543814 2.106048 4.416128 1.075553 4.435775 13 H 2.834087 2.094547 3.529083 1.073044 3.204870 14 H 3.108142 3.938771 2.208281 4.077193 1.075918 15 H 4.378605 4.433842 3.489135 4.111257 2.088640 16 H 3.602312 3.422217 2.760875 3.420047 2.088985 6 7 8 9 10 6 C 0.000000 7 H 4.364351 0.000000 8 H 3.844724 1.752727 0.000000 9 H 4.108104 2.358712 3.039045 0.000000 10 H 3.294442 2.386982 2.476821 3.976770 0.000000 11 H 2.683246 2.453769 3.065559 2.957800 1.753587 12 H 4.249996 4.207672 3.836013 2.425240 5.401529 13 H 3.278330 3.797653 2.747424 3.024686 4.395135 14 H 2.068746 3.986299 2.986790 4.748336 2.396536 15 H 1.073627 5.344834 4.604647 5.031940 4.166994 16 H 1.072853 4.392057 4.231637 3.687169 3.681711 11 12 13 14 15 11 H 0.000000 12 H 4.590137 0.000000 13 H 4.081310 1.820899 0.000000 14 H 3.041496 5.073050 3.560710 0.000000 15 H 3.739292 4.758732 3.673078 2.405623 0.000000 16 H 2.537060 3.985955 3.491695 3.036130 1.828764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750028 1.173719 -0.219172 2 6 0 -1.620843 0.010714 0.283684 3 6 0 0.749409 1.147142 0.225932 4 6 0 -1.710557 -1.208094 -0.229636 5 6 0 1.551521 -0.002806 -0.347438 6 6 0 1.763350 -1.147765 0.266068 7 1 0 -1.169303 2.083711 0.197721 8 1 0 -0.811930 1.241074 -1.297036 9 1 0 -1.995150 0.160479 1.285230 10 1 0 1.197322 2.075446 -0.113240 11 1 0 0.799451 1.129108 1.308451 12 1 0 -2.410958 -1.936163 0.139374 13 1 0 -1.186200 -1.475413 -1.126861 14 1 0 1.971484 0.158139 -1.324846 15 1 0 2.336265 -1.932114 -0.191357 16 1 0 1.371899 -1.341736 1.245942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8742090 2.6888466 1.9298861 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 220.2344991907 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) = -231.681941726 A.U. after 13 cycles Convg = 0.3794D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002803466 0.002097764 0.010559442 2 6 0.034438338 -0.000165241 -0.001533383 3 6 0.001450922 -0.002077829 0.005224513 4 6 -0.019046740 -0.002743994 -0.012641843 5 6 -0.002315571 0.002020525 -0.000370275 6 6 0.000058294 -0.000465194 -0.001430114 7 1 -0.003403521 -0.002344279 -0.000771709 8 1 0.000580653 -0.002064310 -0.000374290 9 1 -0.014768494 0.001233076 0.000264013 10 1 0.000288406 0.002366702 -0.000776127 11 1 -0.000577879 0.000387821 0.000718619 12 1 0.010504563 0.002531433 -0.001287275 13 1 -0.003388804 -0.001099130 0.000319222 14 1 -0.001917785 -0.000366538 0.000729013 15 1 0.000455068 0.000532049 0.000453418 16 1 0.000446014 0.000157145 0.000916774 ------------------------------------------------------------------- Cartesian Forces: Max 0.034438338 RMS 0.006883762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016932504 RMS 0.004488346 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 6.95D-01 RLast= 6.40D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00235 0.00237 0.00243 0.00584 0.01253 Eigenvalues --- 0.02668 0.02681 0.02807 0.03141 0.03802 Eigenvalues --- 0.04705 0.05332 0.08437 0.09409 0.12355 Eigenvalues --- 0.12947 0.14441 0.15627 0.15964 0.15989 Eigenvalues --- 0.16000 0.16000 0.18813 0.21304 0.22055 Eigenvalues --- 0.22672 0.24132 0.28403 0.28434 0.29406 Eigenvalues --- 0.36914 0.37074 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.46662 Eigenvalues --- 0.53892 0.554721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.22157736D-03. Quartic linear search produced a step of 0.02993. Iteration 1 RMS(Cart)= 0.06730541 RMS(Int)= 0.00210957 Iteration 2 RMS(Cart)= 0.00325977 RMS(Int)= 0.00067750 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00067749 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90537 -0.01404 0.00007 -0.04293 -0.04280 2.86257 R2 2.95616 -0.00433 0.00002 -0.01597 -0.01595 2.94021 R3 2.05075 0.00005 0.00019 0.00090 0.00109 2.05183 R4 2.04419 0.00139 -0.00012 0.00124 0.00112 2.04531 R5 2.50489 -0.01168 -0.00001 -0.01849 -0.01856 2.48634 R6 2.04023 -0.00091 -0.00154 -0.00648 -0.00802 2.03221 R7 2.86249 -0.00286 -0.00025 -0.00938 -0.00962 2.85287 R8 2.05052 0.00022 0.00003 -0.00050 -0.00048 2.05004 R9 2.04813 0.00006 0.00003 -0.00071 -0.00068 2.04745 R10 2.03250 -0.00158 0.00004 -0.00388 -0.00384 2.02866 R11 2.02776 0.00091 -0.00020 -0.00004 -0.00023 2.02752 R12 2.48712 0.00059 0.00013 0.00532 0.00545 2.49257 R13 2.03319 0.00043 0.00007 0.00135 0.00142 2.03461 R14 2.02886 -0.00004 0.00002 -0.00020 -0.00018 2.02868 R15 2.02740 0.00060 0.00004 0.00166 0.00170 2.02910 A1 2.02305 -0.01159 0.00128 -0.04232 -0.04124 1.98181 A2 1.86485 0.00323 0.00090 0.03920 0.04044 1.90529 A3 1.91834 0.00484 -0.00045 -0.00134 -0.00227 1.91606 A4 1.84966 0.00165 -0.00016 0.02278 0.02258 1.87224 A5 1.91710 0.00247 -0.00032 -0.00653 -0.00795 1.90915 A6 1.88437 -0.00012 -0.00133 -0.00771 -0.00841 1.87596 A7 1.97670 0.01654 -0.00195 0.02473 0.02313 1.99983 A8 2.05254 0.01693 -0.00297 0.03537 0.03212 2.08466 A9 1.99628 -0.00462 0.00066 -0.01783 -0.01715 1.97913 A10 1.86732 0.00059 -0.00046 -0.00187 -0.00226 1.86506 A11 1.90575 0.00107 -0.00003 -0.00053 -0.00054 1.90521 A12 1.88869 0.00226 -0.00014 0.01488 0.01469 1.90338 A13 1.91876 0.00177 0.00034 0.00993 0.01020 1.92896 A14 1.88323 -0.00096 -0.00044 -0.00423 -0.00476 1.87847 A15 2.13369 -0.00117 0.00106 0.00676 0.00678 2.14047 A16 2.11741 0.00157 -0.00047 0.00182 0.00029 2.11769 A17 2.02245 0.00080 -0.00073 0.00119 -0.00059 2.02186 A18 2.17634 0.00019 0.00040 0.00027 0.00063 2.17697 A19 2.02305 -0.00067 -0.00040 -0.00336 -0.00379 2.01926 A20 2.08378 0.00048 0.00000 0.00318 0.00315 2.08693 A21 2.12096 0.00058 0.00022 0.00376 0.00398 2.12494 A22 2.12270 0.00053 0.00021 0.00330 0.00351 2.12620 A23 2.03952 -0.00110 -0.00043 -0.00706 -0.00749 2.03203 A24 3.38511 -0.00571 -0.00080 -0.05285 -0.05538 3.32972 D1 1.44726 0.00233 0.00448 0.07139 0.07633 1.52360 D2 -0.60930 0.00489 0.00338 0.04016 0.04501 -0.56429 D3 -2.64965 0.00069 0.00467 0.02805 0.03315 -2.61650 D4 1.15501 0.00064 0.00065 0.01706 0.01808 1.17310 D5 -3.03692 0.00107 0.00056 0.02355 0.02449 -3.01243 D6 -1.00309 0.00081 -0.00023 0.01728 0.01740 -0.98569 D7 -3.06322 -0.00093 0.00237 0.05760 0.05974 -3.00348 D8 -0.97197 -0.00051 0.00228 0.06408 0.06615 -0.90582 D9 1.06186 -0.00077 0.00148 0.05781 0.05906 1.12092 D10 -1.03189 0.00106 0.00053 0.05770 0.05810 -0.97379 D11 1.05937 0.00149 0.00044 0.06419 0.06451 1.12387 D12 3.09319 0.00123 -0.00035 0.05792 0.05742 -3.13258 D13 2.05582 0.00168 -0.00395 -0.16105 -0.16583 1.88999 D14 -1.29819 0.00110 -0.00593 -0.02448 -0.03036 -1.32855 D15 -0.26301 -0.00484 -0.00269 -0.20465 -0.20872 -0.47174 D16 2.66616 -0.00543 -0.00466 -0.06808 -0.07325 2.59291 D17 -2.27380 -0.00150 -0.00328 -0.18854 -0.19187 -2.46567 D18 0.65537 -0.00209 -0.00525 -0.05197 -0.05640 0.59897 D19 0.37499 -0.01029 -0.00369 -0.16519 -0.16484 0.21015 D20 -2.92154 -0.00058 -0.01159 -0.08700 -0.09883 -3.02037 D21 -1.66003 -0.00061 -0.00162 -0.07501 -0.07665 -1.73669 D22 1.48861 -0.00097 -0.00146 -0.09044 -0.09190 1.39670 D23 2.54390 -0.00003 -0.00135 -0.07187 -0.07316 2.47074 D24 -0.59065 -0.00039 -0.00120 -0.08730 -0.08841 -0.67906 D25 0.49108 -0.00119 -0.00094 -0.08100 -0.08201 0.40906 D26 -2.64347 -0.00154 -0.00078 -0.09644 -0.09727 -2.74073 D27 3.13519 -0.00010 -0.00001 -0.00394 -0.00396 3.13123 D28 -0.00604 0.00003 0.00002 0.00000 0.00000 -0.00604 D29 -0.01368 0.00027 -0.00017 0.01197 0.01182 -0.00186 D30 3.12827 0.00039 -0.00014 0.01591 0.01578 -3.13913 Item Value Threshold Converged? Maximum Force 0.016933 0.000450 NO RMS Force 0.004488 0.000300 NO Maximum Displacement 0.282870 0.001800 NO RMS Displacement 0.069434 0.001200 NO Predicted change in Energy=-4.455163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005690 0.139427 0.075787 2 6 0 -0.038277 0.629916 1.508309 3 6 0 1.447269 -0.122970 -0.447469 4 6 0 0.044921 -0.139665 2.572229 5 6 0 2.131896 -1.281327 0.237084 6 6 0 3.007951 -1.164326 1.216182 7 1 0 -0.440789 0.888355 -0.571273 8 1 0 -0.581408 -0.764776 -0.019991 9 1 0 0.048700 1.696064 1.618988 10 1 0 1.363018 -0.337618 -1.507514 11 1 0 2.034194 0.781565 -0.341480 12 1 0 0.008566 0.249004 3.572260 13 1 0 0.072922 -1.208803 2.486692 14 1 0 1.858638 -2.260620 -0.117223 15 1 0 3.459542 -2.023002 1.675761 16 1 0 3.304716 -0.205981 1.598867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514804 0.000000 3 C 1.555891 2.568804 0.000000 4 C 2.512300 1.315714 3.329479 0.000000 5 C 2.562285 3.158878 1.509674 3.333431 0.000000 6 C 3.466099 3.547414 2.507565 3.415896 1.319013 7 H 1.085783 2.133886 2.145430 3.342805 3.461166 8 H 1.082331 2.139126 2.170295 2.739097 2.773974 9 H 2.192359 1.075400 3.087900 2.068473 3.887701 10 H 2.139334 3.463370 1.084835 4.291953 2.127294 11 H 2.168244 2.782060 1.083467 3.646310 2.144715 12 H 3.498191 2.099329 4.285610 1.073521 4.239557 13 H 2.763098 2.085782 3.417186 1.072920 3.050470 14 H 3.038239 3.820450 2.201780 3.875715 1.076670 15 H 4.377797 4.393262 3.488189 4.001281 2.093446 16 H 3.650021 3.447105 2.764867 3.402661 2.094356 6 7 8 9 10 6 C 0.000000 7 H 4.393439 0.000000 8 H 3.817232 1.748293 0.000000 9 H 4.135366 2.385212 3.023082 0.000000 10 H 3.287517 2.373452 2.485152 3.954530 0.000000 11 H 2.676006 2.487921 3.055471 2.936313 1.750052 12 H 4.067544 4.216581 3.778900 2.431227 5.289874 13 H 3.198526 3.743411 2.628454 3.031790 4.286839 14 H 2.073825 3.925503 2.863709 4.684619 2.424147 15 H 1.073532 5.360759 4.559384 5.046634 4.167633 16 H 1.073752 4.464962 4.246753 3.770918 3.665668 11 12 13 14 15 11 H 0.000000 12 H 4.438936 0.000000 13 H 3.975766 1.818736 0.000000 14 H 3.055487 4.830451 3.327983 0.000000 15 H 3.737174 4.546202 3.576272 2.415398 0.000000 16 H 2.520797 3.868578 3.498339 3.042638 1.825225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832405 -1.132741 -0.221308 2 6 0 1.593955 0.069541 0.297529 3 6 0 -0.654151 -1.171838 0.236314 4 6 0 1.556844 1.272814 -0.233375 5 6 0 -1.493353 -0.066114 -0.357175 6 6 0 -1.814944 1.050666 0.266665 7 1 0 1.305934 -2.039195 0.143434 8 1 0 0.876180 -1.155414 -1.302516 9 1 0 2.038803 -0.066977 1.267044 10 1 0 -1.055357 -2.129162 -0.079014 11 1 0 -0.694030 -1.139779 1.318572 12 1 0 2.113833 2.099206 0.165733 13 1 0 1.025075 1.464112 -1.145397 14 1 0 -1.832321 -0.227627 -1.366251 15 1 0 -2.408003 1.810829 -0.205461 16 1 0 -1.494644 1.250046 1.271950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9074579 2.8073818 2.0032729 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 222.3378346783 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) = -231.686783844 A.U. after 13 cycles Convg = 0.7601D-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 -0.005453104 -0.001093331 0.003256200 2 6 0.020784533 0.003615011 -0.003773650 3 6 0.001503255 0.000162845 0.000208366 4 6 -0.013213823 -0.003969798 0.000194623 5 6 0.002088010 0.001365119 0.001861953 6 6 -0.001752434 -0.000667179 -0.003773028 7 1 -0.001413329 -0.001107047 0.000732203 8 1 0.000134286 -0.002049592 -0.000942109 9 1 -0.007872006 0.001758746 0.001795314 10 1 0.001802752 0.000418927 -0.001106695 11 1 0.000380246 0.000102140 0.001134014 12 1 0.005081099 0.002076969 -0.000582455 13 1 -0.001322320 -0.000517473 0.000510465 14 1 -0.000836347 -0.000001178 0.000618593 15 1 0.000029934 -0.000056074 0.000079335 16 1 0.000059248 -0.000038085 -0.000213130 ------------------------------------------------------------------- Cartesian Forces: Max 0.020784533 RMS 0.004178681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011305002 RMS 0.001962452 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.09D+00 RLast= 4.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00200 0.00236 0.00237 0.00599 0.01263 Eigenvalues --- 0.02552 0.02682 0.02687 0.03379 0.03886 Eigenvalues --- 0.04878 0.05353 0.08068 0.09345 0.12247 Eigenvalues --- 0.12854 0.14623 0.15582 0.15990 0.16000 Eigenvalues --- 0.16001 0.16024 0.17275 0.20725 0.21302 Eigenvalues --- 0.22085 0.24401 0.28318 0.28774 0.30481 Eigenvalues --- 0.37028 0.37145 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37372 0.45915 Eigenvalues --- 0.53120 0.583221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.13365017D-03. Quartic linear search produced a step of 0.47899. Iteration 1 RMS(Cart)= 0.13891843 RMS(Int)= 0.01403467 Iteration 2 RMS(Cart)= 0.01216239 RMS(Int)= 0.00073607 Iteration 3 RMS(Cart)= 0.00029619 RMS(Int)= 0.00071585 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00071585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86257 -0.00070 -0.02050 -0.00803 -0.02881 2.83375 R2 2.94021 0.00322 -0.00764 0.01378 0.00614 2.94635 R3 2.05183 -0.00062 0.00052 -0.00249 -0.00197 2.04986 R4 2.04531 0.00172 0.00054 0.00434 0.00488 2.05019 R5 2.48634 0.00069 -0.00889 0.00165 -0.00692 2.47942 R6 2.03221 0.00129 -0.00384 0.00518 0.00134 2.03355 R7 2.85287 -0.00130 -0.00461 -0.00477 -0.00938 2.84349 R8 2.05004 0.00086 -0.00023 0.00224 0.00201 2.05205 R9 2.04745 0.00040 -0.00033 0.00059 0.00026 2.04772 R10 2.02866 0.00004 -0.00184 0.00023 -0.00161 2.02705 R11 2.02752 0.00044 -0.00011 0.00068 0.00057 2.02809 R12 2.49257 -0.00407 0.00261 -0.00675 -0.00414 2.48844 R13 2.03461 0.00001 0.00068 -0.00013 0.00055 2.03516 R14 2.02868 0.00009 -0.00009 0.00016 0.00007 2.02875 R15 2.02910 -0.00009 0.00081 -0.00031 0.00051 2.02960 A1 1.98181 -0.00041 -0.01975 0.00259 -0.01627 1.96554 A2 1.90529 -0.00111 0.01937 -0.02785 -0.00851 1.89678 A3 1.91606 0.00200 -0.00109 0.02197 0.01956 1.93563 A4 1.87224 -0.00098 0.01081 -0.00814 0.00382 1.87606 A5 1.90915 -0.00029 -0.00381 0.00913 0.00514 1.91429 A6 1.87596 0.00078 -0.00403 0.00127 -0.00383 1.87213 A7 1.99983 0.00272 0.01108 -0.00021 0.01230 2.01213 A8 2.08466 0.00074 0.01538 -0.00208 0.01480 2.09946 A9 1.97913 0.00087 -0.00821 0.00326 -0.00493 1.97420 A10 1.86506 0.00062 -0.00108 0.01017 0.00911 1.87416 A11 1.90521 0.00002 -0.00026 0.00501 0.00476 1.90997 A12 1.90338 -0.00114 0.00703 -0.01337 -0.00634 1.89703 A13 1.92896 -0.00029 0.00489 -0.00132 0.00354 1.93250 A14 1.87847 -0.00011 -0.00228 -0.00387 -0.00621 1.87226 A15 2.14047 -0.00243 0.00325 -0.01761 -0.01571 2.12476 A16 2.11769 0.00201 0.00014 0.01289 0.01169 2.12938 A17 2.02186 0.00090 -0.00028 0.00879 0.00718 2.02904 A18 2.17697 0.00069 0.00030 0.00211 0.00239 2.17936 A19 2.01926 -0.00046 -0.00182 -0.00139 -0.00323 2.01603 A20 2.08693 -0.00023 0.00151 -0.00062 0.00087 2.08780 A21 2.12494 0.00010 0.00191 0.00038 0.00228 2.12722 A22 2.12620 -0.00014 0.00168 -0.00153 0.00014 2.12635 A23 2.03203 0.00004 -0.00359 0.00118 -0.00242 2.02962 A24 3.32972 -0.01131 -0.02653 -0.07300 -0.10117 3.22855 D1 1.52360 -0.00160 0.03656 -0.13981 -0.10316 1.42044 D2 -0.56429 0.00069 0.02156 -0.11169 -0.09188 -0.65617 D3 -2.61650 -0.00077 0.01588 -0.10961 -0.09350 -2.71000 D4 1.17310 0.00226 0.00866 0.11564 0.12385 1.29695 D5 -3.01243 0.00179 0.01173 0.10784 0.11912 -2.89331 D6 -0.98569 0.00201 0.00834 0.11130 0.11918 -0.86651 D7 -3.00348 -0.00007 0.02861 0.07668 0.10590 -2.89758 D8 -0.90582 -0.00054 0.03168 0.06888 0.10117 -0.80465 D9 1.12092 -0.00032 0.02829 0.07233 0.10123 1.22214 D10 -0.97379 0.00017 0.02783 0.07848 0.10616 -0.86763 D11 1.12387 -0.00030 0.03090 0.07068 0.10142 1.22529 D12 -3.13258 -0.00008 0.02750 0.07413 0.10148 -3.03109 D13 1.88999 0.00051 -0.07943 -0.15714 -0.23789 1.65210 D14 -1.32855 -0.00017 -0.01454 -0.12257 -0.13789 -1.46645 D15 -0.47174 -0.00212 -0.09998 -0.19519 -0.29351 -0.76525 D16 2.59291 -0.00280 -0.03509 -0.16062 -0.19352 2.39939 D17 -2.46567 0.00008 -0.09190 -0.14434 -0.23720 -2.70287 D18 0.59897 -0.00060 -0.02701 -0.10977 -0.13720 0.46177 D19 0.21015 -0.00617 -0.07896 -0.06312 -0.14099 0.06916 D20 -3.02037 0.00062 -0.04734 -0.00552 -0.05370 -3.07407 D21 -1.73669 -0.00088 -0.03672 -0.13557 -0.17229 -1.90897 D22 1.39670 -0.00071 -0.04402 -0.12121 -0.16523 1.23147 D23 2.47074 -0.00143 -0.03504 -0.14129 -0.17631 2.29443 D24 -0.67906 -0.00127 -0.04235 -0.12693 -0.16925 -0.84831 D25 0.40906 -0.00044 -0.03928 -0.12765 -0.16697 0.24210 D26 -2.74073 -0.00028 -0.04659 -0.11329 -0.15991 -2.90064 D27 3.13123 0.00005 -0.00190 0.00656 0.00466 3.13589 D28 -0.00604 -0.00008 0.00000 0.00049 0.00049 -0.00555 D29 -0.00186 -0.00011 0.00566 -0.00832 -0.00265 -0.00452 D30 -3.13913 -0.00024 0.00756 -0.01438 -0.00682 3.13724 Item Value Threshold Converged? Maximum Force 0.011305 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.508620 0.001800 NO RMS Displacement 0.139365 0.001200 NO Predicted change in Energy=-3.532378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010373 0.093574 0.115728 2 6 0 -0.047769 0.645089 1.508971 3 6 0 1.471749 -0.099060 -0.392390 4 6 0 -0.134939 -0.091676 2.591127 5 6 0 2.163123 -1.280893 0.231645 6 6 0 3.144458 -1.203461 1.106294 7 1 0 -0.478609 0.791914 -0.555005 8 1 0 -0.526619 -0.846750 0.048922 9 1 0 0.074761 1.711367 1.586726 10 1 0 1.424339 -0.250903 -1.466576 11 1 0 2.035971 0.809962 -0.220537 12 1 0 -0.150371 0.344476 3.571001 13 1 0 -0.196228 -1.162235 2.546951 14 1 0 1.803834 -2.246768 -0.081158 15 1 0 3.600696 -2.080111 1.525676 16 1 0 3.532780 -0.259282 1.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499558 0.000000 3 C 1.559139 2.545165 0.000000 4 C 2.486571 1.312054 3.388640 0.000000 5 C 2.556742 3.198282 1.504708 3.501782 0.000000 6 C 3.533555 3.710741 2.502740 3.767657 1.316824 7 H 1.084741 2.113570 2.150390 3.285877 3.448781 8 H 1.084912 2.141641 2.178824 2.680738 2.730674 9 H 2.187518 1.076107 3.024256 2.074551 3.892444 10 H 2.149803 3.438573 1.085900 4.349903 2.119112 11 H 2.174703 2.712997 1.083605 3.664868 2.142968 12 H 3.468098 2.086352 4.305400 1.072669 4.375543 13 H 2.744192 2.089465 3.542911 1.073221 3.307757 14 H 2.955075 3.784148 2.195403 3.942634 1.076962 15 H 4.427560 4.553932 3.483670 4.363946 2.092817 16 H 3.779566 3.693642 2.762348 3.847820 2.092695 6 7 8 9 10 6 C 0.000000 7 H 4.457359 0.000000 8 H 3.836937 1.747070 0.000000 9 H 4.260290 2.395543 3.044743 0.000000 10 H 3.238184 2.353644 2.541261 3.872276 0.000000 11 H 2.653883 2.536790 3.063359 2.815151 1.747038 12 H 4.396224 4.163156 3.737061 2.420004 5.311438 13 H 3.638320 3.677033 2.539456 3.041884 4.423253 14 H 2.072632 3.829838 2.721761 4.630158 2.459040 15 H 1.073569 5.405413 4.553758 5.177958 4.127482 16 H 1.074019 4.601700 4.331106 3.982829 3.590657 11 12 13 14 15 11 H 0.000000 12 H 4.401423 0.000000 13 H 4.065865 1.822350 0.000000 14 H 3.068699 4.885870 3.476120 0.000000 15 H 3.721579 4.912482 4.037589 2.416279 0.000000 16 H 2.478014 4.297905 3.993310 3.041837 1.824117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816245 1.090473 0.244625 2 6 0 1.600731 -0.040155 -0.351143 3 6 0 -0.664738 1.114684 -0.242217 4 6 0 1.755637 -1.211683 0.218954 5 6 0 -1.510513 0.040110 0.385558 6 6 0 -1.977930 -1.015858 -0.247275 7 1 0 1.273615 2.026992 -0.056055 8 1 0 0.843968 1.051971 1.328499 9 1 0 1.974774 0.133485 -1.345099 10 1 0 -1.077996 2.082895 0.024176 11 1 0 -0.690232 1.040308 -1.322966 12 1 0 2.306457 -2.001134 -0.254316 13 1 0 1.340991 -1.434148 1.183518 14 1 0 -1.730469 0.174639 1.431201 15 1 0 -2.573953 -1.757299 0.250291 16 1 0 -1.783738 -1.183142 -1.290263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1960791 2.5266672 1.9143870 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 220.8758271959 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) = -231.689791216 A.U. after 12 cycles Convg = 0.7239D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403645 -0.000058549 -0.006259571 2 6 0.008277240 0.000221557 -0.000218405 3 6 -0.001528274 0.000838465 -0.003321046 4 6 -0.003032854 -0.000350658 0.005624531 5 6 0.001122752 0.000263214 0.002603534 6 6 -0.000571291 -0.000490743 -0.000819811 7 1 -0.001232537 -0.000670766 -0.001275831 8 1 0.001422534 -0.000384490 0.000659919 9 1 -0.002743212 0.000431624 0.001327570 10 1 0.000759673 0.000226123 -0.000834180 11 1 0.000232631 0.000076032 0.001376898 12 1 0.001307039 -0.000012778 0.000984774 13 1 -0.001588268 -0.000342202 -0.000398428 14 1 -0.000735032 0.000131811 0.000574874 15 1 -0.000016702 -0.000038667 -0.000141966 16 1 -0.000270054 0.000160027 0.000117136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277240 RMS 0.002039168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006608583 RMS 0.001634695 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 8.51D-01 RLast= 7.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00237 0.00333 0.00623 0.01274 Eigenvalues --- 0.02121 0.02682 0.02689 0.03421 0.03999 Eigenvalues --- 0.05006 0.05409 0.08298 0.09308 0.12170 Eigenvalues --- 0.12809 0.14491 0.14971 0.15999 0.16000 Eigenvalues --- 0.16025 0.16060 0.16206 0.20640 0.21467 Eigenvalues --- 0.22774 0.25007 0.28415 0.29488 0.30219 Eigenvalues --- 0.37023 0.37080 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37233 0.37238 0.37409 0.44974 Eigenvalues --- 0.53374 0.586361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81697006D-03. Quartic linear search produced a step of 0.32046. Iteration 1 RMS(Cart)= 0.08643924 RMS(Int)= 0.00641305 Iteration 2 RMS(Cart)= 0.00871591 RMS(Int)= 0.00099818 Iteration 3 RMS(Cart)= 0.00009650 RMS(Int)= 0.00099393 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00099393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83375 0.00661 -0.00923 0.01846 0.00874 2.84249 R2 2.94635 -0.00094 0.00197 -0.00654 -0.00457 2.94177 R3 2.04986 0.00091 -0.00063 0.00207 0.00144 2.05130 R4 2.05019 -0.00041 0.00156 -0.00078 0.00078 2.05097 R5 2.47942 0.00584 -0.00222 0.01077 0.00911 2.48853 R6 2.03355 0.00021 0.00043 0.00591 0.00633 2.03988 R7 2.84349 0.00073 -0.00301 0.00240 -0.00060 2.84288 R8 2.05205 0.00076 0.00065 0.00219 0.00284 2.05489 R9 2.04772 0.00040 0.00008 0.00086 0.00095 2.04867 R10 2.02705 0.00088 -0.00052 0.00196 0.00144 2.02849 R11 2.02809 0.00045 0.00018 0.00210 0.00229 2.03038 R12 2.48844 -0.00122 -0.00133 -0.00168 -0.00301 2.48543 R13 2.03516 -0.00004 0.00018 -0.00026 -0.00008 2.03508 R14 2.02875 -0.00003 0.00002 -0.00026 -0.00024 2.02852 R15 2.02960 0.00008 0.00016 0.00037 0.00053 2.03013 A1 1.96554 -0.00190 -0.00521 -0.02459 -0.02855 1.93699 A2 1.89678 0.00160 -0.00273 0.02229 0.01976 1.91655 A3 1.93563 0.00002 0.00627 -0.00825 -0.00405 1.93157 A4 1.87606 0.00101 0.00122 0.01781 0.02073 1.89679 A5 1.91429 -0.00027 0.00165 -0.01120 -0.00948 1.90480 A6 1.87213 -0.00033 -0.00123 0.00676 0.00365 1.87578 A7 2.01213 -0.00219 0.00394 -0.00116 0.00521 2.01734 A8 2.09946 -0.00494 0.00474 -0.01327 -0.00608 2.09338 A9 1.97420 -0.00388 -0.00158 -0.03063 -0.03243 1.94176 A10 1.87416 0.00174 0.00292 0.02373 0.02681 1.90097 A11 1.90997 0.00086 0.00153 -0.00538 -0.00447 1.90550 A12 1.89703 0.00129 -0.00203 0.01857 0.01686 1.91389 A13 1.93250 0.00055 0.00113 -0.01161 -0.01098 1.92152 A14 1.87226 -0.00035 -0.00199 0.00873 0.00673 1.87899 A15 2.12476 0.00063 -0.00504 -0.00188 -0.00725 2.11751 A16 2.12938 -0.00061 0.00375 -0.00151 0.00188 2.13126 A17 2.02904 -0.00001 0.00230 0.00337 0.00532 2.03436 A18 2.17936 0.00053 0.00077 0.00128 0.00196 2.18132 A19 2.01603 -0.00048 -0.00104 -0.00211 -0.00324 2.01279 A20 2.08780 -0.00006 0.00028 0.00080 0.00099 2.08878 A21 2.12722 -0.00002 0.00073 -0.00030 0.00042 2.12764 A22 2.12635 -0.00017 0.00005 -0.00160 -0.00156 2.12479 A23 2.02962 0.00020 -0.00077 0.00190 0.00113 2.03074 A24 3.22855 -0.00463 -0.03242 -0.03909 -0.07236 3.15619 D1 1.42044 0.00055 -0.03306 -0.06299 -0.09585 1.32459 D2 -0.65617 -0.00060 -0.02944 -0.08481 -0.11676 -0.77293 D3 -2.71000 -0.00117 -0.02996 -0.10181 -0.13100 -2.84100 D4 1.29695 -0.00169 0.03969 -0.07427 -0.03515 1.26180 D5 -2.89331 -0.00127 0.03817 -0.05378 -0.01642 -2.90973 D6 -0.86651 -0.00029 0.03819 -0.03330 0.00410 -0.86241 D7 -2.89758 -0.00018 0.03394 -0.04969 -0.01459 -2.91217 D8 -0.80465 0.00024 0.03242 -0.02919 0.00415 -0.80051 D9 1.22214 0.00122 0.03244 -0.00871 0.02467 1.24681 D10 -0.86763 -0.00016 0.03402 -0.03770 -0.00381 -0.87144 D11 1.22529 0.00026 0.03250 -0.01721 0.01492 1.24021 D12 -3.03109 0.00124 0.03252 0.00327 0.03544 -2.99565 D13 1.65210 -0.00063 -0.07623 -0.09278 -0.17044 1.48167 D14 -1.46645 -0.00163 -0.04419 -0.11221 -0.15786 -1.62431 D15 -0.76525 0.00051 -0.09406 -0.13657 -0.22742 -0.99266 D16 2.39939 -0.00049 -0.06201 -0.15600 -0.21484 2.18455 D17 -2.70287 -0.00008 -0.07601 -0.11424 -0.19174 -2.89461 D18 0.46177 -0.00108 -0.04397 -0.13367 -0.17917 0.28260 D19 0.06916 -0.00198 -0.04518 -0.03505 -0.08076 -0.01159 D20 -3.07407 0.00000 -0.01721 -0.04962 -0.06698 -3.14105 D21 -1.90897 0.00056 -0.05521 -0.00902 -0.06443 -1.97340 D22 1.23147 0.00028 -0.05295 -0.03645 -0.08958 1.14190 D23 2.29443 -0.00007 -0.05650 -0.03220 -0.08871 2.20571 D24 -0.84831 -0.00034 -0.05424 -0.05964 -0.11386 -0.96217 D25 0.24210 -0.00073 -0.05351 -0.04731 -0.10064 0.14146 D26 -2.90064 -0.00101 -0.05124 -0.07474 -0.12579 -3.02643 D27 3.13589 -0.00006 0.00149 -0.01041 -0.00893 3.12696 D28 -0.00555 0.00009 0.00016 -0.00380 -0.00365 -0.00920 D29 -0.00452 0.00023 -0.00085 0.01807 0.01724 0.01272 D30 3.13724 0.00038 -0.00218 0.02469 0.02252 -3.12343 Item Value Threshold Converged? Maximum Force 0.006609 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.454209 0.001800 NO RMS Displacement 0.089050 0.001200 NO Predicted change in Energy=-1.156527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021512 0.081806 0.114744 2 6 0 0.018468 0.614730 1.521353 3 6 0 1.475945 -0.092224 -0.412242 4 6 0 -0.214003 -0.113423 2.593691 5 6 0 2.159342 -1.258509 0.248011 6 6 0 3.181935 -1.166567 1.070012 7 1 0 -0.505623 0.768634 -0.540016 8 1 0 -0.491328 -0.873462 0.065862 9 1 0 0.239218 1.666590 1.621814 10 1 0 1.444902 -0.247590 -1.488038 11 1 0 2.033087 0.819242 -0.227555 12 1 0 -0.178996 0.314813 3.577381 13 1 0 -0.436585 -1.162862 2.534222 14 1 0 1.738410 -2.224704 0.026563 15 1 0 3.624135 -2.032684 1.524526 16 1 0 3.617129 -0.218546 1.326880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504183 0.000000 3 C 1.556720 2.522461 0.000000 4 C 2.497751 1.316874 3.448479 0.000000 5 C 2.526761 3.116691 1.504388 3.527918 0.000000 6 C 3.529765 3.658449 2.502337 3.868217 1.315232 7 H 1.085503 2.132510 2.164259 3.268515 3.439816 8 H 1.085325 2.143143 2.170042 2.654145 2.684677 9 H 2.197771 1.079459 2.959781 2.078076 3.759044 10 H 2.168744 3.440166 1.087401 4.408002 2.132193 11 H 2.169658 2.675667 1.084107 3.725413 2.135217 12 H 3.476255 2.087150 4.338387 1.073432 4.362095 13 H 2.759153 2.095903 3.672286 1.074431 3.460455 14 H 2.876717 3.640739 2.192922 3.854812 1.076920 15 H 4.408791 4.473214 3.482983 4.422440 2.091520 16 H 3.806304 3.698990 2.761371 4.036513 2.090604 6 7 8 9 10 6 C 0.000000 7 H 4.464894 0.000000 8 H 3.819304 1.750364 0.000000 9 H 4.121996 2.456547 3.067009 0.000000 10 H 3.225744 2.394996 2.560334 3.845639 0.000000 11 H 2.635710 2.558367 3.053525 2.712219 1.752973 12 H 4.447161 4.155189 3.720257 2.413803 5.349001 13 H 3.903538 3.631307 2.485870 3.048770 4.533905 14 H 2.071763 3.783751 2.607514 4.464815 2.507816 15 H 1.073444 5.400427 4.517580 5.015153 4.124458 16 H 1.074299 4.632161 4.347241 3.879563 3.555725 11 12 13 14 15 11 H 0.000000 12 H 4.430045 0.000000 13 H 4.201836 1.827035 0.000000 14 H 3.068716 4.768008 3.485178 0.000000 15 H 3.706036 4.918207 4.273818 2.415931 0.000000 16 H 2.449992 4.445199 4.333821 3.040572 1.824886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785052 1.102774 0.233632 2 6 0 1.531599 -0.037446 -0.402869 3 6 0 -0.704274 1.115798 -0.219263 4 6 0 1.855111 -1.154085 0.215689 5 6 0 -1.476354 -0.010095 0.412751 6 6 0 -1.984586 -1.034121 -0.237562 7 1 0 1.242668 2.045591 -0.049209 8 1 0 0.827253 1.031719 1.315806 9 1 0 1.791591 0.097766 -1.441789 10 1 0 -1.149690 2.067364 0.061038 11 1 0 -0.748661 1.037467 -1.299625 12 1 0 2.367516 -1.946865 -0.295386 13 1 0 1.613268 -1.325650 1.248394 14 1 0 -1.581494 0.047279 1.482989 15 1 0 -2.516842 -1.818506 0.266151 16 1 0 -1.884900 -1.133112 -1.302636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2131838 2.5017121 1.9170184 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 220.8509627447 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) = -231.690827665 A.U. after 13 cycles Convg = 0.3199D-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 0.000880925 -0.000718481 -0.003097422 2 6 -0.002843753 -0.000524684 0.002446262 3 6 -0.000548617 0.001339633 -0.000934553 4 6 0.000750950 0.003275034 -0.000116187 5 6 0.000612307 -0.001101013 0.000631724 6 6 0.000569694 -0.000153311 -0.000113732 7 1 -0.000193530 0.000250881 0.000188451 8 1 0.000184297 0.000490219 0.000696050 9 1 0.000568296 -0.002387963 0.000213335 10 1 -0.000224058 -0.000280729 0.000832091 11 1 0.000294143 0.000313692 -0.000486658 12 1 -0.000458254 -0.000782615 0.000536435 13 1 -0.000063185 0.000499907 -0.000243558 14 1 0.000322190 -0.000179455 -0.000498245 15 1 -0.000095090 0.000029157 0.000076700 16 1 0.000243682 -0.000070271 -0.000130693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275034 RMS 0.001040490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003685095 RMS 0.001076431 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 8.96D-01 RLast= 5.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00238 0.00315 0.00654 0.01296 Eigenvalues --- 0.02433 0.02682 0.02697 0.03421 0.04326 Eigenvalues --- 0.05133 0.05559 0.08361 0.09037 0.12220 Eigenvalues --- 0.12622 0.14438 0.15203 0.15997 0.15999 Eigenvalues --- 0.16047 0.16084 0.16379 0.20830 0.21620 Eigenvalues --- 0.23640 0.25566 0.28261 0.29381 0.30221 Eigenvalues --- 0.37000 0.37081 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37304 0.37456 0.44579 Eigenvalues --- 0.53253 0.572641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70593660D-04. Quartic linear search produced a step of 0.02926. Iteration 1 RMS(Cart)= 0.08390847 RMS(Int)= 0.00288238 Iteration 2 RMS(Cart)= 0.00407534 RMS(Int)= 0.00050280 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00050274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84249 0.00259 0.00026 0.00625 0.00625 2.84874 R2 2.94177 0.00132 -0.00013 0.00058 0.00045 2.94222 R3 2.05130 0.00014 0.00004 0.00125 0.00130 2.05260 R4 2.05097 -0.00055 0.00002 -0.00155 -0.00153 2.04944 R5 2.48853 -0.00144 0.00027 -0.00401 -0.00345 2.48508 R6 2.03988 -0.00219 0.00019 -0.01114 -0.01096 2.02892 R7 2.84288 0.00188 -0.00002 0.00612 0.00610 2.84898 R8 2.05489 -0.00078 0.00008 -0.00146 -0.00137 2.05352 R9 2.04867 0.00033 0.00003 0.00125 0.00127 2.04994 R10 2.02849 0.00016 0.00004 0.00051 0.00055 2.02905 R11 2.03038 -0.00046 0.00007 -0.00041 -0.00034 2.03004 R12 2.48543 0.00044 -0.00009 0.00058 0.00049 2.48592 R13 2.03508 0.00014 0.00000 0.00051 0.00051 2.03559 R14 2.02852 -0.00003 -0.00001 -0.00010 -0.00011 2.02841 R15 2.03013 0.00001 0.00002 0.00036 0.00037 2.03050 A1 1.93699 0.00369 -0.00084 0.00678 0.00660 1.94359 A2 1.91655 -0.00116 0.00058 -0.00283 -0.00217 1.91438 A3 1.93157 -0.00175 -0.00012 -0.00981 -0.01070 1.92087 A4 1.89679 -0.00092 0.00061 0.00061 0.00195 1.89874 A5 1.90480 -0.00017 -0.00028 0.00270 0.00262 1.90742 A6 1.87578 0.00021 0.00011 0.00261 0.00172 1.87750 A7 2.01734 -0.00259 0.00015 0.00437 0.00581 2.02315 A8 2.09338 -0.00325 -0.00018 -0.00136 -0.00025 2.09313 A9 1.94176 0.00257 -0.00095 0.00333 0.00237 1.94413 A10 1.90097 -0.00112 0.00078 -0.00604 -0.00525 1.89573 A11 1.90550 -0.00027 -0.00013 0.00355 0.00340 1.90890 A12 1.91389 -0.00099 0.00049 -0.00244 -0.00193 1.91196 A13 1.92152 -0.00058 -0.00032 0.00214 0.00179 1.92330 A14 1.87899 0.00031 0.00020 -0.00075 -0.00055 1.87844 A15 2.11751 0.00156 -0.00021 0.00898 0.00877 2.12628 A16 2.13126 -0.00104 0.00005 -0.00641 -0.00637 2.12489 A17 2.03436 -0.00052 0.00016 -0.00251 -0.00236 2.03200 A18 2.18132 0.00047 0.00006 0.00283 0.00284 2.18416 A19 2.01279 -0.00023 -0.00009 -0.00206 -0.00221 2.01058 A20 2.08878 -0.00023 0.00003 -0.00033 -0.00036 2.08843 A21 2.12764 -0.00009 0.00001 -0.00018 -0.00017 2.12748 A22 2.12479 0.00017 -0.00005 0.00135 0.00131 2.12610 A23 2.03074 -0.00007 0.00003 -0.00117 -0.00114 2.02960 A24 3.15619 -0.00101 -0.00212 -0.00386 -0.00612 3.15007 D1 1.32459 -0.00131 -0.00280 -0.11952 -0.12216 1.20243 D2 -0.77293 -0.00177 -0.00342 -0.12277 -0.12741 -0.90034 D3 -2.84100 -0.00023 -0.00383 -0.11819 -0.12169 -2.96269 D4 1.26180 0.00031 -0.00103 -0.01810 -0.01958 1.24221 D5 -2.90973 -0.00003 -0.00048 -0.02301 -0.02395 -2.93368 D6 -0.86241 -0.00044 0.00012 -0.02534 -0.02568 -0.88809 D7 -2.91217 0.00057 -0.00043 -0.01699 -0.01685 -2.92902 D8 -0.80051 0.00023 0.00012 -0.02190 -0.02122 -0.82173 D9 1.24681 -0.00019 0.00072 -0.02422 -0.02295 1.22386 D10 -0.87144 0.00021 -0.00011 -0.01203 -0.01223 -0.88367 D11 1.24021 -0.00012 0.00044 -0.01694 -0.01660 1.22362 D12 -2.99565 -0.00054 0.00104 -0.01926 -0.01833 -3.01398 D13 1.48167 -0.00039 -0.00499 -0.07798 -0.08368 1.39799 D14 -1.62431 -0.00070 -0.00462 -0.09860 -0.10393 -1.72824 D15 -0.99266 0.00062 -0.00665 -0.10684 -0.11180 -1.10446 D16 2.18455 0.00032 -0.00629 -0.12746 -0.13206 2.05249 D17 -2.89461 0.00026 -0.00561 -0.08158 -0.08797 -2.98258 D18 0.28260 -0.00005 -0.00524 -0.10220 -0.10822 0.17438 D19 -0.01159 -0.00043 -0.00236 0.01353 0.01078 -0.00081 D20 -3.14105 0.00004 -0.00196 0.00765 0.00552 -3.13553 D21 -1.97340 -0.00076 -0.00188 -0.04141 -0.04330 -2.01671 D22 1.14190 -0.00035 -0.00262 -0.02200 -0.02464 1.11726 D23 2.20571 -0.00037 -0.00260 -0.03439 -0.03698 2.16873 D24 -0.96217 0.00005 -0.00333 -0.01498 -0.01831 -0.98049 D25 0.14146 0.00021 -0.00294 -0.03328 -0.03621 0.10525 D26 -3.02643 0.00062 -0.00368 -0.01387 -0.01754 -3.04397 D27 3.12696 0.00011 -0.00026 0.00755 0.00729 3.13425 D28 -0.00920 -0.00001 -0.00011 0.00583 0.00573 -0.00347 D29 0.01272 -0.00032 0.00050 -0.01263 -0.01213 0.00060 D30 -3.12343 -0.00044 0.00066 -0.01434 -0.01369 -3.13712 Item Value Threshold Converged? Maximum Force 0.003685 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.405499 0.001800 NO RMS Displacement 0.084426 0.001200 NO Predicted change in Energy=-3.207155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032323 0.073838 0.136292 2 6 0 0.038453 0.602232 1.548130 3 6 0 1.479716 -0.099272 -0.410699 4 6 0 -0.320507 -0.099664 2.600670 5 6 0 2.184678 -1.253764 0.254948 6 6 0 3.248551 -1.150813 1.021819 7 1 0 -0.505800 0.761714 -0.509505 8 1 0 -0.481421 -0.880531 0.098547 9 1 0 0.369624 1.616460 1.668179 10 1 0 1.427138 -0.274217 -1.481909 11 1 0 2.035551 0.819136 -0.254740 12 1 0 -0.293029 0.311954 3.591983 13 1 0 -0.651165 -1.118157 2.514928 14 1 0 1.751622 -2.222856 0.071482 15 1 0 3.705602 -2.009345 1.475897 16 1 0 3.706213 -0.201471 1.231189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507490 0.000000 3 C 1.556955 2.531078 0.000000 4 C 2.495546 1.315048 3.508439 0.000000 5 C 2.531646 3.118224 1.507617 3.620815 0.000000 6 C 3.553597 3.695254 2.507314 4.041764 1.315491 7 H 1.086188 2.134363 2.166410 3.232567 3.447493 8 H 1.084517 2.137789 2.171578 2.626074 2.696636 9 H 2.200030 1.073660 2.915094 2.071449 3.678291 10 H 2.164537 3.446410 1.086674 4.444342 2.133085 11 H 2.172854 2.699220 1.084780 3.814258 2.139844 12 H 3.479131 2.090807 4.396952 1.073725 4.441430 13 H 2.746984 2.090457 3.760063 1.074251 3.628761 14 H 2.869667 3.618916 2.194548 3.898519 1.077189 15 H 4.430256 4.502614 3.487433 4.595818 2.091609 16 H 3.843444 3.768137 2.768309 4.254446 2.091755 6 7 8 9 10 6 C 0.000000 7 H 4.483065 0.000000 8 H 3.852035 1.751368 0.000000 9 H 4.045220 2.497852 3.069688 0.000000 10 H 3.217860 2.398952 2.551089 3.823094 0.000000 11 H 2.642285 2.554735 3.057585 2.666206 1.752578 12 H 4.613916 4.131556 3.696161 2.416995 5.389522 13 H 4.175911 3.564021 2.433963 3.039264 4.583262 14 H 2.072007 3.786972 2.605580 4.381747 2.513068 15 H 1.073387 5.418163 4.549997 4.930738 4.117121 16 H 1.074496 4.658197 4.390932 3.824743 3.544063 11 12 13 14 15 11 H 0.000000 12 H 4.525129 0.000000 13 H 4.317709 1.825795 0.000000 14 H 3.072580 4.795809 3.600580 0.000000 15 H 3.712745 5.084810 4.566751 2.415782 0.000000 16 H 2.457791 4.672354 4.634118 3.041603 1.824360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770646 1.092156 -0.213913 2 6 0 -1.512694 -0.047829 0.435953 3 6 0 0.729981 1.101758 0.200979 4 6 0 -1.975278 -1.093391 -0.213791 5 6 0 1.482553 -0.041494 -0.431097 6 6 0 2.042123 -1.034667 0.225413 7 1 0 -1.220758 2.036187 0.079358 8 1 0 -0.843395 1.016052 -1.293307 9 1 0 -1.648268 0.025571 1.498486 10 1 0 1.170508 2.044429 -0.112339 11 1 0 0.804826 1.047351 1.281806 12 1 0 -2.491466 -1.889521 0.288815 13 1 0 -1.851222 -1.199382 -1.275577 14 1 0 1.540635 -0.013540 -1.506355 15 1 0 2.561114 -1.827134 -0.279367 16 1 0 2.001801 -1.099216 1.297210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537071 2.3830424 1.8700294 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 219.9683821437 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) = -231.691226232 A.U. after 13 cycles Convg = 0.6004D-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 0.002015681 0.000648882 -0.000887218 2 6 -0.002707544 -0.003501218 -0.000638534 3 6 -0.001176269 0.000517670 0.000438085 4 6 0.000050473 0.001023886 0.001763652 5 6 0.000627552 -0.000247008 -0.000679498 6 6 0.000117350 0.000255490 -0.000210258 7 1 0.000220078 0.000177445 0.000155424 8 1 -0.000063475 0.000020117 -0.000133500 9 1 0.001146400 0.001835545 -0.000124729 10 1 0.000182941 -0.000360911 0.000247697 11 1 0.000018993 -0.000116834 -0.000230432 12 1 0.000048058 -0.000386095 -0.000034818 13 1 -0.000302572 0.000094778 0.000200573 14 1 -0.000050418 0.000107742 0.000173246 15 1 -0.000100698 -0.000031170 -0.000016939 16 1 -0.000026549 -0.000038317 -0.000022751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501218 RMS 0.000887201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003956452 RMS 0.000866979 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.24D+00 RLast= 3.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00250 0.00327 0.00668 0.01335 Eigenvalues --- 0.02379 0.02682 0.02706 0.03429 0.04253 Eigenvalues --- 0.05066 0.05477 0.08656 0.09088 0.12320 Eigenvalues --- 0.12615 0.14752 0.15503 0.15965 0.15998 Eigenvalues --- 0.16021 0.16244 0.16717 0.20419 0.21871 Eigenvalues --- 0.23896 0.25834 0.29069 0.29956 0.32597 Eigenvalues --- 0.35020 0.37060 0.37228 0.37229 0.37230 Eigenvalues --- 0.37231 0.37241 0.37409 0.37601 0.37975 Eigenvalues --- 0.53231 0.601761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59847747D-04. Quartic linear search produced a step of 0.64464. Iteration 1 RMS(Cart)= 0.12995928 RMS(Int)= 0.00669733 Iteration 2 RMS(Cart)= 0.00890304 RMS(Int)= 0.00101008 Iteration 3 RMS(Cart)= 0.00004803 RMS(Int)= 0.00100943 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00100943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84874 0.00058 0.00403 0.00143 0.00491 2.85365 R2 2.94222 -0.00028 0.00029 -0.00479 -0.00450 2.93772 R3 2.05260 -0.00009 0.00084 -0.00028 0.00055 2.05315 R4 2.04944 0.00002 -0.00099 0.00000 -0.00098 2.04846 R5 2.48508 0.00142 -0.00223 0.00242 0.00083 2.48591 R6 2.02892 0.00207 -0.00707 0.01423 0.00717 2.03609 R7 2.84898 -0.00010 0.00393 0.00094 0.00488 2.85386 R8 2.05352 -0.00019 -0.00088 -0.00111 -0.00200 2.05152 R9 2.04994 -0.00012 0.00082 -0.00033 0.00050 2.05043 R10 2.02905 -0.00018 0.00036 -0.00104 -0.00069 2.02836 R11 2.03004 -0.00001 -0.00022 0.00079 0.00057 2.03061 R12 2.48592 -0.00014 0.00032 0.00006 0.00038 2.48630 R13 2.03559 -0.00011 0.00033 -0.00046 -0.00013 2.03546 R14 2.02841 -0.00003 -0.00007 -0.00022 -0.00029 2.02812 R15 2.03050 -0.00005 0.00024 -0.00004 0.00020 2.03070 A1 1.94359 0.00264 0.00426 0.00946 0.01537 1.95896 A2 1.91438 -0.00067 -0.00140 -0.00691 -0.00818 1.90620 A3 1.92087 -0.00103 -0.00690 -0.00154 -0.00986 1.91102 A4 1.89874 -0.00053 0.00126 -0.00593 -0.00317 1.89557 A5 1.90742 -0.00040 0.00169 0.00357 0.00483 1.91225 A6 1.87750 -0.00011 0.00111 0.00103 0.00053 1.87803 A7 2.02315 -0.00396 0.00374 -0.01570 -0.00916 2.01399 A8 2.09313 -0.00310 -0.00016 -0.00703 -0.00439 2.08873 A9 1.94413 0.00172 0.00153 0.00716 0.00866 1.95279 A10 1.89573 -0.00045 -0.00338 -0.00335 -0.00671 1.88901 A11 1.90890 -0.00025 0.00219 0.00313 0.00529 1.91419 A12 1.91196 -0.00075 -0.00125 -0.00497 -0.00620 1.90576 A13 1.92330 -0.00055 0.00115 -0.00153 -0.00044 1.92286 A14 1.87844 0.00022 -0.00035 -0.00074 -0.00109 1.87735 A15 2.12628 0.00025 0.00565 0.00016 0.00579 2.13207 A16 2.12489 0.00011 -0.00410 0.00178 -0.00235 2.12255 A17 2.03200 -0.00037 -0.00152 -0.00203 -0.00358 2.02842 A18 2.18416 -0.00026 0.00183 -0.00226 -0.00046 2.18369 A19 2.01058 0.00015 -0.00143 0.00112 -0.00034 2.01023 A20 2.08843 0.00011 -0.00023 0.00110 0.00083 2.08926 A21 2.12748 -0.00012 -0.00011 -0.00141 -0.00151 2.12596 A22 2.12610 0.00005 0.00084 0.00053 0.00137 2.12747 A23 2.02960 0.00007 -0.00073 0.00087 0.00014 2.02974 A24 3.15007 -0.00035 -0.00395 0.00037 -0.00352 3.14656 D1 1.20243 -0.00055 -0.07875 -0.08187 -0.15957 1.04286 D2 -0.90034 -0.00115 -0.08214 -0.07595 -0.16001 -1.06035 D3 -2.96269 0.00001 -0.07844 -0.07210 -0.14998 -3.11267 D4 1.24221 -0.00006 -0.01262 -0.05580 -0.06943 1.17278 D5 -2.93368 -0.00021 -0.01544 -0.05970 -0.07616 -3.00984 D6 -0.88809 -0.00034 -0.01656 -0.06075 -0.07834 -0.96644 D7 -2.92902 0.00043 -0.01086 -0.06235 -0.07203 -3.00105 D8 -0.82173 0.00028 -0.01368 -0.06625 -0.07876 -0.90049 D9 1.22386 0.00015 -0.01480 -0.06729 -0.08094 1.14292 D10 -0.88367 -0.00022 -0.00788 -0.06248 -0.07049 -0.95416 D11 1.22362 -0.00037 -0.01070 -0.06637 -0.07722 1.14640 D12 -3.01398 -0.00051 -0.01182 -0.06742 -0.07940 -3.09338 D13 1.39799 -0.00086 -0.05394 -0.09897 -0.15506 1.24293 D14 -1.72824 -0.00097 -0.06700 -0.07382 -0.14295 -1.87119 D15 -1.10446 0.00090 -0.07207 -0.09111 -0.15996 -1.26442 D16 2.05249 0.00079 -0.08513 -0.06595 -0.14785 1.90464 D17 -2.98258 -0.00005 -0.05671 -0.08977 -0.14743 -3.13001 D18 0.17438 -0.00016 -0.06976 -0.06461 -0.13532 0.03906 D19 -0.00081 -0.00028 0.00695 -0.01210 -0.00535 -0.00617 D20 -3.13553 -0.00021 0.00356 0.00379 0.00722 -3.12831 D21 -2.01671 -0.00025 -0.02792 -0.05473 -0.08265 -2.09935 D22 1.11726 -0.00026 -0.01588 -0.06114 -0.07703 1.04023 D23 2.16873 -0.00030 -0.02384 -0.05183 -0.07566 2.09307 D24 -0.98049 -0.00031 -0.01181 -0.05824 -0.07005 -1.05053 D25 0.10525 0.00022 -0.02334 -0.04699 -0.07033 0.03492 D26 -3.04397 0.00021 -0.01131 -0.05340 -0.06471 -3.10868 D27 3.13425 -0.00004 0.00470 -0.00535 -0.00065 3.13360 D28 -0.00347 -0.00001 0.00369 -0.00235 0.00135 -0.00212 D29 0.00060 -0.00003 -0.00782 0.00132 -0.00650 -0.00590 D30 -3.13712 0.00000 -0.00882 0.00433 -0.00450 3.14156 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.580331 0.001800 NO RMS Displacement 0.128945 0.001200 NO Predicted change in Energy=-3.429843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048496 0.069211 0.160130 2 6 0 0.055399 0.554972 1.589937 3 6 0 1.484694 -0.115266 -0.405557 4 6 0 -0.474789 -0.089356 2.606918 5 6 0 2.219209 -1.242804 0.279891 6 6 0 3.347657 -1.117275 0.944640 7 1 0 -0.478395 0.789380 -0.459694 8 1 0 -0.488817 -0.870318 0.099885 9 1 0 0.543561 1.501373 1.754037 10 1 0 1.406601 -0.332955 -1.466253 11 1 0 2.040115 0.811006 -0.301415 12 1 0 -0.435034 0.293179 3.609012 13 1 0 -0.958263 -1.040668 2.480731 14 1 0 1.752394 -2.210099 0.198563 15 1 0 3.821280 -1.955661 1.418578 16 1 0 3.843441 -0.169478 1.047806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510086 0.000000 3 C 1.554573 2.544425 0.000000 4 C 2.507138 1.315488 3.593780 0.000000 5 C 2.539237 3.103272 1.510197 3.742075 0.000000 6 C 3.592725 3.748571 2.509519 4.293121 1.315691 7 H 1.086480 2.130932 2.162182 3.190031 3.457431 8 H 1.083996 2.132575 2.172630 2.625893 2.739444 9 H 2.199254 1.077453 2.857114 2.072405 3.537148 10 H 2.156690 3.457522 1.085616 4.493294 2.130065 11 H 2.174817 2.753518 1.085043 3.948898 2.141992 12 H 3.489806 2.094212 4.468663 1.073362 4.526290 13 H 2.762351 2.089759 3.892951 1.074553 3.870515 14 H 2.846050 3.530061 2.196577 3.906158 1.077121 15 H 4.462925 4.529294 3.489148 4.832334 2.090790 16 H 3.904683 3.894611 2.771081 4.591771 2.092809 6 7 8 9 10 6 C 0.000000 7 H 4.499573 0.000000 8 H 3.936132 1.751523 0.000000 9 H 3.921148 2.540065 3.070332 0.000000 10 H 3.193002 2.413712 2.516775 3.805242 0.000000 11 H 2.642080 2.523571 3.063231 2.634608 1.751238 12 H 4.837046 4.099081 3.697376 2.420396 5.435253 13 H 4.572351 3.496491 2.432658 3.040647 4.655333 14 H 2.072621 3.795602 2.613002 4.201881 2.532756 15 H 1.073232 5.436024 4.636147 4.775674 4.097084 16 H 1.074600 4.676562 4.489787 3.765596 3.505054 11 12 13 14 15 11 H 0.000000 12 H 4.656817 0.000000 13 H 4.489911 1.823714 0.000000 14 H 3.075685 4.762605 3.731424 0.000000 15 H 3.712866 5.288808 4.980905 2.415256 0.000000 16 H 2.456365 5.007912 5.086120 3.042667 1.824394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757619 1.079725 -0.172225 2 6 0 -1.484164 -0.083022 0.460634 3 6 0 0.758773 1.082726 0.170183 4 6 0 -2.135969 -1.014324 -0.201437 5 6 0 1.480049 -0.086014 -0.457912 6 6 0 2.137983 -1.013541 0.203797 7 1 0 -1.194656 2.009563 0.181100 8 1 0 -0.886775 1.044724 -1.247930 9 1 0 -1.441006 -0.124528 1.536422 10 1 0 1.188764 2.008231 -0.200100 11 1 0 0.890129 1.068491 1.247152 12 1 0 -2.629022 -1.828696 0.294348 13 1 0 -2.188733 -1.010030 -1.274685 14 1 0 1.428748 -0.132123 -1.532822 15 1 0 2.626562 -1.827045 -0.297531 16 1 0 2.211670 -1.001881 1.275804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5999535 2.2306680 1.8017019 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 218.7956525824 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) = -231.691570394 A.U. after 13 cycles Convg = 0.2816D-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 0.000484697 0.000311395 0.001754946 2 6 0.001243640 0.000860024 -0.000448675 3 6 -0.000654900 -0.000615915 0.001514182 4 6 0.000641074 -0.001327793 -0.000176253 5 6 -0.000477344 0.000867685 -0.000347774 6 6 -0.000269502 0.000205744 -0.000095129 7 1 0.000201254 0.000023998 -0.000318796 8 1 -0.000125178 -0.000611288 -0.001051475 9 1 -0.000142334 -0.000312836 -0.000189025 10 1 0.000102744 -0.000029777 -0.000819704 11 1 -0.000223022 -0.000174308 0.000185886 12 1 -0.000237357 0.000611058 -0.000371844 13 1 -0.000514294 0.000092686 0.000166911 14 1 -0.000073922 0.000196718 0.000341458 15 1 0.000204906 -0.000098207 -0.000230296 16 1 -0.000160462 0.000000817 0.000085588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754946 RMS 0.000580734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001706003 RMS 0.000435068 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.00D+00 RLast= 5.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00249 0.00325 0.00708 0.01340 Eigenvalues --- 0.02437 0.02692 0.02734 0.03379 0.04356 Eigenvalues --- 0.04936 0.05437 0.09096 0.09295 0.12530 Eigenvalues --- 0.12690 0.14918 0.15503 0.15998 0.16002 Eigenvalues --- 0.16045 0.16436 0.16752 0.20619 0.21838 Eigenvalues --- 0.23470 0.27182 0.29103 0.29916 0.31899 Eigenvalues --- 0.36638 0.37125 0.37226 0.37229 0.37230 Eigenvalues --- 0.37231 0.37235 0.37388 0.37516 0.40904 Eigenvalues --- 0.53239 0.597191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08733061D-04. Quartic linear search produced a step of 0.17037. Iteration 1 RMS(Cart)= 0.09159201 RMS(Int)= 0.00358577 Iteration 2 RMS(Cart)= 0.00477221 RMS(Int)= 0.00044144 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00044134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85365 -0.00102 0.00084 -0.00479 -0.00421 2.84944 R2 2.93772 -0.00171 -0.00077 -0.00723 -0.00800 2.92972 R3 2.05315 0.00010 0.00009 0.00056 0.00065 2.05380 R4 2.04846 0.00065 -0.00017 0.00184 0.00168 2.05013 R5 2.48591 0.00009 0.00014 -0.00136 -0.00093 2.48499 R6 2.03609 -0.00037 0.00122 -0.00292 -0.00170 2.03439 R7 2.85386 -0.00136 0.00083 -0.00414 -0.00331 2.85055 R8 2.05152 0.00080 -0.00034 0.00195 0.00161 2.05312 R9 2.05043 -0.00025 0.00008 -0.00038 -0.00029 2.05014 R10 2.02836 -0.00014 -0.00012 -0.00058 -0.00070 2.02766 R11 2.03061 0.00013 0.00010 0.00050 0.00060 2.03121 R12 2.48630 -0.00030 0.00006 -0.00074 -0.00067 2.48562 R13 2.03546 -0.00017 -0.00002 -0.00037 -0.00039 2.03507 R14 2.02812 0.00007 -0.00005 0.00014 0.00009 2.02821 R15 2.03070 -0.00007 0.00003 -0.00003 0.00000 2.03070 A1 1.95896 -0.00107 0.00262 -0.00311 0.00032 1.95928 A2 1.90620 0.00052 -0.00139 -0.00032 -0.00168 1.90453 A3 1.91102 0.00102 -0.00168 0.00891 0.00673 1.91774 A4 1.89557 -0.00008 -0.00054 -0.00458 -0.00451 1.89106 A5 1.91225 -0.00021 0.00082 0.00005 0.00021 1.91247 A6 1.87803 -0.00016 0.00009 -0.00100 -0.00129 1.87674 A7 2.01399 0.00016 -0.00156 0.00386 0.00355 2.01755 A8 2.08873 0.00044 -0.00075 0.00555 0.00606 2.09479 A9 1.95279 0.00002 0.00148 0.00150 0.00297 1.95576 A10 1.88901 0.00011 -0.00114 0.00138 0.00023 1.88924 A11 1.91419 -0.00014 0.00090 -0.00166 -0.00076 1.91343 A12 1.90576 0.00013 -0.00106 0.00221 0.00115 1.90691 A13 1.92286 -0.00012 -0.00008 -0.00283 -0.00291 1.91995 A14 1.87735 0.00001 -0.00019 -0.00058 -0.00076 1.87659 A15 2.13207 -0.00083 0.00099 -0.00390 -0.00316 2.12891 A16 2.12255 0.00068 -0.00040 0.00399 0.00335 2.12589 A17 2.02842 0.00015 -0.00061 0.00061 -0.00024 2.02817 A18 2.18369 -0.00040 -0.00008 -0.00142 -0.00150 2.18219 A19 2.01023 0.00025 -0.00006 0.00062 0.00055 2.01079 A20 2.08926 0.00015 0.00014 0.00081 0.00095 2.09020 A21 2.12596 0.00007 -0.00026 0.00044 0.00017 2.12614 A22 2.12747 -0.00011 0.00023 -0.00016 0.00007 2.12754 A23 2.02974 0.00004 0.00002 -0.00025 -0.00023 2.02951 A24 3.14656 -0.00020 -0.00060 -0.00892 -0.00931 3.13724 D1 1.04286 -0.00008 -0.02719 -0.07852 -0.10506 0.93780 D2 -1.06035 0.00036 -0.02726 -0.07053 -0.09846 -1.15881 D3 -3.11267 -0.00034 -0.02555 -0.07429 -0.09982 3.07070 D4 1.17278 -0.00007 -0.01183 -0.04031 -0.05264 1.12014 D5 -3.00984 0.00018 -0.01298 -0.03573 -0.04921 -3.05906 D6 -0.96644 0.00017 -0.01335 -0.03656 -0.05041 -1.01685 D7 -3.00105 -0.00015 -0.01227 -0.04579 -0.05758 -3.05862 D8 -0.90049 0.00009 -0.01342 -0.04122 -0.05415 -0.95464 D9 1.14292 0.00009 -0.01379 -0.04204 -0.05535 1.08757 D10 -0.95416 -0.00050 -0.01201 -0.04959 -0.06158 -1.01574 D11 1.14640 -0.00026 -0.01316 -0.04502 -0.05816 1.08824 D12 -3.09338 -0.00026 -0.01353 -0.04584 -0.05935 3.13045 D13 1.24293 0.00003 -0.02642 -0.02877 -0.05640 1.18653 D14 -1.87119 -0.00044 -0.02435 -0.09624 -0.12177 -1.99296 D15 -1.26442 0.00033 -0.02725 -0.02403 -0.05011 -1.31454 D16 1.90464 -0.00014 -0.02519 -0.09150 -0.11548 1.78915 D17 -3.13001 0.00010 -0.02512 -0.02264 -0.04768 3.10550 D18 0.03906 -0.00036 -0.02305 -0.09012 -0.11305 -0.07399 D19 -0.00617 0.00013 -0.00091 0.02199 0.02101 0.01485 D20 -3.12831 -0.00001 0.00123 -0.02228 -0.02118 3.13370 D21 -2.09935 0.00009 -0.01408 -0.05171 -0.06579 -2.16514 D22 1.04023 0.00008 -0.01312 -0.04698 -0.06010 0.98013 D23 2.09307 -0.00015 -0.01289 -0.05584 -0.06873 2.02434 D24 -1.05053 -0.00015 -0.01193 -0.05110 -0.06304 -1.11357 D25 0.03492 -0.00017 -0.01198 -0.05480 -0.06678 -0.03186 D26 -3.10868 -0.00017 -0.01102 -0.05006 -0.06109 3.11341 D27 3.13360 0.00027 -0.00011 0.01276 0.01265 -3.13694 D28 -0.00212 0.00013 0.00023 0.00683 0.00706 0.00493 D29 -0.00590 0.00027 -0.00111 0.00783 0.00672 0.00082 D30 3.14156 0.00013 -0.00077 0.00190 0.00113 -3.14049 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.378183 0.001800 NO RMS Displacement 0.091194 0.001200 NO Predicted change in Energy=-1.258864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057672 0.062061 0.181969 2 6 0 0.079378 0.515987 1.619718 3 6 0 1.483866 -0.128139 -0.395398 4 6 0 -0.560440 -0.086021 2.598206 5 6 0 2.237085 -1.230174 0.307163 6 6 0 3.407679 -1.091498 0.890758 7 1 0 -0.458127 0.806612 -0.418686 8 1 0 -0.495864 -0.867087 0.096797 9 1 0 0.664467 1.397080 1.820497 10 1 0 1.394065 -0.371612 -1.450418 11 1 0 2.034483 0.803666 -0.320960 12 1 0 -0.532385 0.281060 3.606062 13 1 0 -1.158389 -0.963035 2.428940 14 1 0 1.749856 -2.190564 0.307895 15 1 0 3.900393 -1.913905 1.373261 16 1 0 3.923809 -0.149186 0.911405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507860 0.000000 3 C 1.550341 2.539326 0.000000 4 C 2.498438 1.314998 3.625276 0.000000 5 C 2.536806 3.070436 1.508447 3.792639 0.000000 6 C 3.613257 3.767357 2.506654 4.435350 1.315335 7 H 1.086826 2.128019 2.155374 3.147840 3.455361 8 H 1.084884 2.136138 2.169707 2.621312 2.764977 9 H 2.198920 1.076553 2.812099 2.074805 3.415519 10 H 2.153765 3.455715 1.086466 4.504776 2.130000 11 H 2.170414 2.769734 1.084888 4.005833 2.138245 12 H 3.481457 2.091652 4.499378 1.072992 4.564705 13 H 2.752909 2.091510 3.956697 1.074871 4.012798 14 H 2.820223 3.440464 2.195214 3.874544 1.076912 15 H 4.482200 4.534895 3.486649 4.974001 2.090609 16 H 3.940015 3.965327 2.767942 4.791428 2.092530 6 7 8 9 10 6 C 0.000000 7 H 4.501324 0.000000 8 H 3.989785 1.751689 0.000000 9 H 3.818722 2.573482 3.073103 0.000000 10 H 3.170801 2.425551 2.492228 3.789389 0.000000 11 H 2.635446 2.494527 3.060816 2.610540 1.751311 12 H 4.978042 4.059595 3.692495 2.422024 5.450246 13 H 4.819905 3.425053 2.426322 3.043543 4.681263 14 H 2.072692 3.792910 2.615227 4.041932 2.554767 15 H 1.073280 5.441413 4.695984 4.651221 4.078420 16 H 1.074601 4.678040 4.551097 3.720309 3.468037 11 12 13 14 15 11 H 0.000000 12 H 4.720533 0.000000 13 H 4.569203 1.823532 0.000000 14 H 3.072765 4.711206 3.803097 0.000000 15 H 3.706373 5.427044 5.254512 2.415854 0.000000 16 H 2.448714 5.225320 5.366005 3.042617 1.824306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757942 1.063227 0.143366 2 6 0 1.454509 -0.124173 -0.471872 3 6 0 -0.763750 1.069966 -0.153223 4 6 0 2.216880 -0.964389 0.192994 5 6 0 -1.467679 -0.109351 0.470560 6 6 0 -2.202419 -0.982502 -0.183557 7 1 0 1.188916 1.976405 -0.258576 8 1 0 0.919221 1.070425 1.216170 9 1 0 1.297763 -0.259365 -1.528338 10 1 0 -1.183808 1.989532 0.244720 11 1 0 -0.926008 1.074162 -1.225901 12 1 0 2.708953 -1.787761 -0.287874 13 1 0 2.398627 -0.852457 1.246458 14 1 0 -1.338699 -0.210036 1.534969 15 1 0 -2.684575 -1.802087 0.314173 16 1 0 -2.353284 -0.915487 -1.245404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8313235 2.1570705 1.7718448 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 218.6108177164 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) = -231.691614804 A.U. after 13 cycles Convg = 0.5749D-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 0.000628257 0.000880203 -0.000492703 2 6 0.000130720 -0.001236571 -0.000547350 3 6 -0.000112125 -0.000251706 0.000271519 4 6 -0.001965147 0.001038730 0.001097354 5 6 -0.000571468 -0.000063124 -0.000457002 6 6 0.000447473 -0.000043914 0.000112016 7 1 -0.000114201 -0.000040145 -0.000379846 8 1 -0.000051613 0.000113144 -0.000174884 9 1 -0.000033189 -0.000025154 0.000092637 10 1 0.000256073 0.000003213 -0.000389037 11 1 -0.000066982 0.000064103 -0.000003189 12 1 0.000686963 -0.000211592 0.000351928 13 1 0.000774999 -0.000305150 0.000149114 14 1 0.000092696 0.000013816 0.000241080 15 1 -0.000004299 0.000013016 0.000058983 16 1 -0.000098158 0.000051133 0.000069381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965147 RMS 0.000503978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002501210 RMS 0.000536803 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 3.53D-01 RLast= 3.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00239 0.00323 0.01000 0.01367 Eigenvalues --- 0.02515 0.02698 0.02727 0.03361 0.04251 Eigenvalues --- 0.04882 0.05427 0.09064 0.09221 0.12589 Eigenvalues --- 0.12733 0.14870 0.15508 0.15967 0.15998 Eigenvalues --- 0.16022 0.16141 0.16515 0.20401 0.21740 Eigenvalues --- 0.23574 0.26848 0.29098 0.29989 0.30898 Eigenvalues --- 0.36857 0.37090 0.37187 0.37229 0.37230 Eigenvalues --- 0.37231 0.37235 0.37265 0.37427 0.44094 Eigenvalues --- 0.53866 0.613101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.09905925D-05. Quartic linear search produced a step of -0.37288. Iteration 1 RMS(Cart)= 0.02172074 RMS(Int)= 0.00025712 Iteration 2 RMS(Cart)= 0.00031760 RMS(Int)= 0.00009879 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84944 0.00072 0.00157 0.00006 0.00168 2.85112 R2 2.92972 0.00001 0.00298 -0.00331 -0.00033 2.92939 R3 2.05380 0.00024 -0.00024 0.00061 0.00036 2.05417 R4 2.05013 -0.00006 -0.00063 0.00092 0.00030 2.05043 R5 2.48499 0.00136 0.00035 0.00056 0.00084 2.48583 R6 2.03439 -0.00002 0.00063 -0.00325 -0.00262 2.03177 R7 2.85055 -0.00003 0.00123 -0.00186 -0.00062 2.84993 R8 2.05312 0.00036 -0.00060 0.00163 0.00103 2.05415 R9 2.05014 0.00002 0.00011 -0.00016 -0.00005 2.05009 R10 2.02766 0.00028 0.00026 0.00022 0.00048 2.02814 R11 2.03121 -0.00021 -0.00022 -0.00020 -0.00043 2.03079 R12 2.48562 0.00042 0.00025 0.00023 0.00048 2.48610 R13 2.03507 -0.00005 0.00015 -0.00031 -0.00016 2.03490 R14 2.02821 0.00001 -0.00003 0.00012 0.00009 2.02829 R15 2.03070 0.00000 0.00000 -0.00009 -0.00010 2.03061 A1 1.95928 -0.00004 -0.00012 -0.00185 -0.00217 1.95712 A2 1.90453 0.00044 0.00063 0.00180 0.00244 1.90696 A3 1.91774 -0.00010 -0.00251 0.00586 0.00344 1.92118 A4 1.89106 0.00044 0.00168 -0.00268 -0.00112 1.88994 A5 1.91247 -0.00039 -0.00008 -0.00129 -0.00113 1.91133 A6 1.87674 -0.00036 0.00048 -0.00198 -0.00149 1.87524 A7 2.01755 -0.00230 -0.00132 -0.00429 -0.00588 2.01167 A8 2.09479 -0.00250 -0.00226 -0.00523 -0.00775 2.08704 A9 1.95576 -0.00028 -0.00111 0.00125 0.00014 1.95590 A10 1.88924 0.00034 -0.00009 0.00200 0.00191 1.89115 A11 1.91343 -0.00007 0.00028 -0.00199 -0.00171 1.91172 A12 1.90691 0.00001 -0.00043 0.00143 0.00100 1.90791 A13 1.91995 0.00011 0.00109 -0.00160 -0.00051 1.91944 A14 1.87659 -0.00011 0.00028 -0.00110 -0.00082 1.87577 A15 2.12891 -0.00016 0.00118 -0.00314 -0.00200 2.12691 A16 2.12589 0.00006 -0.00125 0.00248 0.00120 2.12709 A17 2.02817 0.00011 0.00009 0.00093 0.00098 2.02916 A18 2.18219 -0.00017 0.00056 -0.00122 -0.00066 2.18153 A19 2.01079 0.00028 -0.00021 0.00152 0.00132 2.01210 A20 2.09020 -0.00011 -0.00035 -0.00031 -0.00066 2.08954 A21 2.12614 0.00007 -0.00006 0.00049 0.00042 2.12656 A22 2.12754 -0.00009 -0.00003 -0.00056 -0.00059 2.12695 A23 2.02951 0.00003 0.00009 0.00007 0.00016 2.02967 A24 3.13724 -0.00015 0.00347 -0.00114 0.00238 3.13963 D1 0.93780 0.00057 0.03918 -0.00784 0.03115 0.96895 D2 -1.15881 -0.00025 0.03672 -0.00451 0.03229 -1.12652 D3 3.07070 -0.00002 0.03722 -0.00658 0.03065 3.10135 D4 1.12014 -0.00050 0.01963 -0.02411 -0.00437 1.11577 D5 -3.05906 -0.00042 0.01835 -0.02023 -0.00177 -3.06082 D6 -1.01685 -0.00040 0.01880 -0.02151 -0.00261 -1.01946 D7 -3.05862 0.00032 0.02147 -0.02482 -0.00344 -3.06206 D8 -0.95464 0.00040 0.02019 -0.02094 -0.00083 -0.95547 D9 1.08757 0.00042 0.02064 -0.02222 -0.00167 1.08590 D10 -1.01574 -0.00007 0.02296 -0.02943 -0.00648 -1.02223 D11 1.08824 0.00000 0.02169 -0.02554 -0.00388 1.08436 D12 3.13045 0.00003 0.02213 -0.02683 -0.00472 3.12573 D13 1.18653 -0.00097 0.02103 -0.02480 -0.00344 1.18310 D14 -1.99296 -0.00039 0.04541 -0.00566 0.04004 -1.95292 D15 -1.31454 0.00045 0.01869 -0.01592 0.00262 -1.31192 D16 1.78915 0.00103 0.04306 0.00322 0.04609 1.83524 D17 3.10550 -0.00015 0.01778 -0.01887 -0.00120 3.10431 D18 -0.07399 0.00042 0.04215 0.00027 0.04227 -0.03172 D19 0.01485 -0.00007 -0.00783 -0.00753 -0.01552 -0.00068 D20 3.13370 0.00052 0.00790 0.00745 0.01538 -3.13410 D21 -2.16514 0.00021 0.02453 -0.02502 -0.00049 -2.16563 D22 0.98013 0.00011 0.02241 -0.02313 -0.00072 0.97941 D23 2.02434 -0.00006 0.02563 -0.02927 -0.00364 2.02070 D24 -1.11357 -0.00016 0.02351 -0.02738 -0.00387 -1.11744 D25 -0.03186 0.00000 0.02490 -0.02784 -0.00294 -0.03480 D26 3.11341 -0.00010 0.02278 -0.02595 -0.00317 3.11024 D27 -3.13694 -0.00010 -0.00472 0.00588 0.00117 -3.13577 D28 0.00493 0.00005 -0.00263 0.00471 0.00208 0.00701 D29 0.00082 0.00000 -0.00250 0.00391 0.00141 0.00223 D30 -3.14049 0.00015 -0.00042 0.00275 0.00233 -3.13817 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.087277 0.001800 NO RMS Displacement 0.021706 0.001200 NO Predicted change in Energy=-5.809245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053691 0.068593 0.170076 2 6 0 0.070067 0.518084 1.610217 3 6 0 1.483084 -0.126742 -0.397111 4 6 0 -0.543123 -0.092044 2.601243 5 6 0 2.227783 -1.230348 0.311336 6 6 0 3.395254 -1.094175 0.902301 7 1 0 -0.453367 0.817106 -0.433437 8 1 0 -0.503500 -0.857619 0.075306 9 1 0 0.635245 1.411614 1.805566 10 1 0 1.401983 -0.368461 -1.453797 11 1 0 2.035304 0.803629 -0.317218 12 1 0 -0.496929 0.275914 3.608383 13 1 0 -1.112204 -0.990839 2.448998 14 1 0 1.738304 -2.189494 0.310815 15 1 0 3.883403 -1.917334 1.388257 16 1 0 3.912554 -0.152642 0.926272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508747 0.000000 3 C 1.550168 2.538067 0.000000 4 C 2.508498 1.315443 3.618956 0.000000 5 C 2.536509 3.065917 1.508118 3.770587 0.000000 6 C 3.613063 3.762631 2.506151 4.404711 1.315588 7 H 1.087017 2.130708 2.154532 3.169210 3.454753 8 H 1.085040 2.139507 2.168841 2.639703 2.766684 9 H 2.194707 1.075167 2.817295 2.069455 3.427661 10 H 2.155428 3.456609 1.087010 4.505906 2.130842 11 H 2.168991 2.767435 1.084859 3.995989 2.137566 12 H 3.488284 2.091124 4.486264 1.073247 4.534689 13 H 2.770414 2.092407 3.947470 1.074646 3.972717 14 H 2.820760 3.435468 2.195733 3.853604 1.076825 15 H 4.482696 4.530127 3.486443 4.939347 2.091120 16 H 3.938477 3.960096 2.766648 4.760489 2.092379 6 7 8 9 10 6 C 0.000000 7 H 4.499897 0.000000 8 H 3.992513 1.751010 0.000000 9 H 3.835689 2.559619 3.072451 0.000000 10 H 3.170329 2.426732 2.491645 3.792097 0.000000 11 H 2.634075 2.491419 3.059304 2.614578 1.751200 12 H 4.934482 4.078124 3.710468 2.412838 5.444883 13 H 4.766564 3.465712 2.454116 3.039632 4.684047 14 H 2.072454 3.794335 2.618213 4.052036 2.557954 15 H 1.073327 5.440891 4.700186 4.669750 4.078445 16 H 1.074551 4.674450 4.552216 3.736416 3.466161 11 12 13 14 15 11 H 0.000000 12 H 4.701173 0.000000 13 H 4.558385 1.824116 0.000000 14 H 3.072690 4.684918 3.759521 0.000000 15 H 3.705098 5.378346 5.190342 2.415865 0.000000 16 H 2.446383 5.178892 5.316904 3.042190 1.824395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758362 1.073944 0.147629 2 6 0 1.458711 -0.112731 -0.466888 3 6 0 -0.762880 1.073092 -0.150435 4 6 0 2.197742 -0.980058 0.190355 5 6 0 -1.460882 -0.111625 0.468966 6 6 0 -2.190572 -0.986271 -0.189302 7 1 0 1.184230 1.989548 -0.254756 8 1 0 0.917350 1.085521 1.220895 9 1 0 1.323066 -0.226965 -1.527328 10 1 0 -1.190071 1.990246 0.246963 11 1 0 -0.922255 1.077737 -1.223514 12 1 0 2.673972 -1.806444 -0.301731 13 1 0 2.352398 -0.905058 1.251166 14 1 0 -1.332732 -0.216308 1.533002 15 1 0 -2.670080 -1.809749 0.304650 16 1 0 -2.338760 -0.916638 -1.251306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7630158 2.1783030 1.7793101 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 218.6813452780 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) = -231.691659633 A.U. after 10 cycles Convg = 0.7396D-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 -0.000463978 -0.000084642 0.000057255 2 6 -0.000235038 -0.000463764 -0.000435930 3 6 0.000179460 0.000123470 0.000209008 4 6 0.000018866 -0.000842452 -0.000062729 5 6 -0.000007886 -0.000207117 -0.000273604 6 6 0.000128060 -0.000048047 -0.000008395 7 1 -0.000144157 -0.000003334 0.000098791 8 1 -0.000062872 0.000071728 0.000208307 9 1 0.000689447 0.001092266 0.000094582 10 1 0.000073534 -0.000009784 0.000049089 11 1 0.000076772 0.000055417 -0.000034295 12 1 -0.000067529 0.000168218 -0.000044363 13 1 -0.000123407 0.000083405 -0.000042288 14 1 0.000012667 -0.000017992 0.000099591 15 1 -0.000073211 0.000041167 0.000070461 16 1 -0.000000727 0.000041459 0.000014520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092266 RMS 0.000269621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001287344 RMS 0.000249446 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 7.72D-01 RLast= 9.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00233 0.00327 0.01073 0.01348 Eigenvalues --- 0.02605 0.02686 0.02738 0.03424 0.04247 Eigenvalues --- 0.04910 0.05425 0.09158 0.09515 0.12588 Eigenvalues --- 0.12656 0.14920 0.15073 0.15865 0.16000 Eigenvalues --- 0.16051 0.16200 0.16538 0.19683 0.21707 Eigenvalues --- 0.23691 0.27714 0.29680 0.29879 0.32154 Eigenvalues --- 0.36950 0.37059 0.37214 0.37229 0.37230 Eigenvalues --- 0.37231 0.37239 0.37399 0.37432 0.48614 Eigenvalues --- 0.54224 0.619291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11397816D-05. Quartic linear search produced a step of -0.17743. Iteration 1 RMS(Cart)= 0.00827146 RMS(Int)= 0.00002893 Iteration 2 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85112 -0.00040 -0.00030 -0.00050 -0.00080 2.85032 R2 2.92939 0.00031 0.00006 0.00131 0.00137 2.93076 R3 2.05417 0.00001 -0.00006 0.00002 -0.00004 2.05412 R4 2.05043 -0.00005 -0.00005 -0.00013 -0.00019 2.05024 R5 2.48583 0.00018 -0.00015 0.00062 0.00047 2.48630 R6 2.03177 0.00129 0.00046 0.00314 0.00360 2.03538 R7 2.84993 0.00012 0.00011 0.00028 0.00039 2.85032 R8 2.05415 -0.00005 -0.00018 0.00008 -0.00010 2.05405 R9 2.05009 0.00008 0.00001 0.00010 0.00011 2.05020 R10 2.02814 0.00001 -0.00009 0.00021 0.00012 2.02826 R11 2.03079 0.00000 0.00008 -0.00021 -0.00013 2.03065 R12 2.48610 0.00009 -0.00008 0.00039 0.00030 2.48640 R13 2.03490 0.00001 0.00003 -0.00001 0.00002 2.03492 R14 2.02829 -0.00003 -0.00002 -0.00005 -0.00006 2.02823 R15 2.03061 0.00004 0.00002 0.00003 0.00005 2.03065 A1 1.95712 -0.00051 0.00038 -0.00216 -0.00178 1.95534 A2 1.90696 0.00001 -0.00043 0.00082 0.00039 1.90735 A3 1.92118 0.00006 -0.00061 -0.00063 -0.00123 1.91995 A4 1.88994 0.00014 0.00020 0.00171 0.00190 1.89184 A5 1.91133 0.00029 0.00020 0.00050 0.00068 1.91201 A6 1.87524 0.00003 0.00026 -0.00012 0.00016 1.87541 A7 2.01167 0.00067 0.00104 -0.00053 0.00050 2.01217 A8 2.08704 0.00095 0.00137 0.00060 0.00197 2.08901 A9 1.95590 -0.00003 -0.00002 -0.00026 -0.00028 1.95562 A10 1.89115 0.00006 -0.00034 0.00090 0.00056 1.89172 A11 1.91172 0.00004 0.00030 -0.00002 0.00028 1.91200 A12 1.90791 -0.00005 -0.00018 -0.00042 -0.00060 1.90731 A13 1.91944 0.00001 0.00009 0.00022 0.00031 1.91975 A14 1.87577 -0.00003 0.00015 -0.00042 -0.00028 1.87550 A15 2.12691 -0.00013 0.00035 -0.00089 -0.00052 2.12639 A16 2.12709 0.00005 -0.00021 0.00015 -0.00004 2.12705 A17 2.02916 0.00008 -0.00017 0.00074 0.00059 2.02974 A18 2.18153 -0.00007 0.00012 -0.00041 -0.00030 2.18123 A19 2.01210 0.00010 -0.00023 0.00086 0.00063 2.01273 A20 2.08954 -0.00004 0.00012 -0.00044 -0.00032 2.08922 A21 2.12656 -0.00001 -0.00008 0.00005 -0.00003 2.12653 A22 2.12695 -0.00001 0.00010 -0.00026 -0.00015 2.12680 A23 2.02967 0.00002 -0.00003 0.00021 0.00018 2.02985 A24 3.13963 0.00014 -0.00042 0.00071 0.00027 3.13990 D1 0.96895 -0.00001 -0.00553 0.01516 0.00964 0.97859 D2 -1.12652 0.00014 -0.00573 0.01384 0.00813 -1.11839 D3 3.10135 0.00006 -0.00544 0.01386 0.00842 3.10977 D4 1.11577 0.00008 0.00078 0.00583 0.00661 1.12238 D5 -3.06082 0.00004 0.00031 0.00574 0.00606 -3.05476 D6 -1.01946 0.00006 0.00046 0.00574 0.00620 -1.01325 D7 -3.06206 -0.00014 0.00061 0.00665 0.00725 -3.05481 D8 -0.95547 -0.00018 0.00015 0.00656 0.00671 -0.94876 D9 1.08590 -0.00016 0.00030 0.00656 0.00685 1.09275 D10 -1.02223 0.00014 0.00115 0.00775 0.00890 -1.01333 D11 1.08436 0.00010 0.00069 0.00767 0.00836 1.09272 D12 3.12573 0.00012 0.00084 0.00766 0.00850 3.13423 D13 1.18310 0.00027 0.00061 0.01466 0.01527 1.19836 D14 -1.95292 0.00017 -0.00710 0.01420 0.00710 -1.94583 D15 -1.31192 -0.00025 -0.00046 0.01308 0.01259 -1.29933 D16 1.83524 -0.00035 -0.00818 0.01262 0.00442 1.83967 D17 3.10431 0.00008 0.00021 0.01330 0.01353 3.11784 D18 -0.03172 -0.00002 -0.00750 0.01284 0.00536 -0.02636 D19 -0.00068 0.00009 0.00275 0.00052 0.00331 0.00263 D20 -3.13410 -0.00009 -0.00273 -0.00031 -0.00304 -3.13714 D21 -2.16563 0.00003 0.00009 0.00634 0.00643 -2.15920 D22 0.97941 -0.00005 0.00013 0.00179 0.00191 0.98132 D23 2.02070 0.00001 0.00065 0.00566 0.00630 2.02700 D24 -1.11744 -0.00007 0.00069 0.00110 0.00179 -1.11566 D25 -0.03480 0.00007 0.00052 0.00629 0.00681 -0.02799 D26 3.11024 -0.00001 0.00056 0.00174 0.00230 3.11254 D27 -3.13577 -0.00013 -0.00021 -0.00488 -0.00509 -3.14086 D28 0.00701 -0.00002 -0.00037 -0.00153 -0.00190 0.00511 D29 0.00223 -0.00005 -0.00025 -0.00014 -0.00039 0.00184 D30 -3.13817 0.00006 -0.00041 0.00321 0.00280 -3.13537 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.032711 0.001800 NO RMS Displacement 0.008289 0.001200 NO Predicted change in Energy=-7.809409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052377 0.069004 0.168849 2 6 0 0.070316 0.522131 1.607388 3 6 0 1.482908 -0.125218 -0.397829 4 6 0 -0.533000 -0.094487 2.600785 5 6 0 2.226060 -1.231900 0.307880 6 6 0 3.389851 -1.096557 0.906597 7 1 0 -0.457878 0.814287 -0.435925 8 1 0 -0.502843 -0.858750 0.078845 9 1 0 0.627746 1.423620 1.798904 10 1 0 1.403342 -0.363794 -1.455289 11 1 0 2.035687 0.804602 -0.314638 12 1 0 -0.489735 0.276384 3.607055 13 1 0 -1.094895 -0.997983 2.450178 14 1 0 1.737263 -2.191389 0.302295 15 1 0 3.875061 -1.920515 1.394065 16 1 0 3.905287 -0.154193 0.938049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508324 0.000000 3 C 1.550892 2.536804 0.000000 4 C 2.506733 1.315692 3.613380 0.000000 5 C 2.537042 3.067993 1.508325 3.763447 0.000000 6 C 3.611308 3.759065 2.506283 4.388984 1.315747 7 H 1.086995 2.130604 2.156565 3.170666 3.455959 8 H 1.084941 2.138174 2.169906 2.635373 2.763803 9 H 2.196159 1.077074 2.820609 2.072436 3.439411 10 H 2.156443 3.455693 1.086955 4.502631 2.130549 11 H 2.169881 2.763450 1.084920 3.988258 2.138016 12 H 3.486854 2.091103 4.482376 1.073311 4.531558 13 H 2.767518 2.092548 3.939280 1.074576 3.958900 14 H 2.822415 3.441681 2.196344 3.851513 1.076834 15 H 4.480207 4.526379 3.486598 4.921540 2.091218 16 H 3.935277 3.951257 2.766465 4.739900 2.092456 6 7 8 9 10 6 C 0.000000 7 H 4.500968 0.000000 8 H 3.986827 1.751017 0.000000 9 H 3.844051 2.558188 3.073442 0.000000 10 H 3.172012 2.427163 2.496415 3.792910 0.000000 11 H 2.634309 2.496531 3.060343 2.613913 1.751026 12 H 4.922258 4.078730 3.706341 2.415434 5.442508 13 H 4.743976 3.466944 2.448087 3.042336 4.679322 14 H 2.072410 3.794430 2.616091 4.066836 2.557480 15 H 1.073294 5.440805 4.692887 4.678909 4.080636 16 H 1.074575 4.675786 4.546014 3.738027 3.468678 11 12 13 14 15 11 H 0.000000 12 H 4.694299 0.000000 13 H 4.549072 1.824443 0.000000 14 H 3.073374 4.687308 3.749498 0.000000 15 H 3.705297 5.364246 5.164000 2.415681 0.000000 16 H 2.446205 5.159962 5.291534 3.042150 1.824488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759819 1.074634 0.150604 2 6 0 1.459819 -0.109783 -0.467615 3 6 0 -0.761280 1.074461 -0.151930 4 6 0 2.187514 -0.985389 0.191793 5 6 0 -1.461856 -0.108438 0.468543 6 6 0 -2.184742 -0.987984 -0.191020 7 1 0 1.188235 1.991740 -0.245544 8 1 0 0.916465 1.079515 1.224166 9 1 0 1.333773 -0.214571 -1.532143 10 1 0 -1.189387 1.992473 0.242340 11 1 0 -0.917908 1.077107 -1.225481 12 1 0 2.667308 -1.808948 -0.301710 13 1 0 2.333162 -0.916781 1.254240 14 1 0 -1.338545 -0.210138 1.533448 15 1 0 -2.662774 -1.812401 0.302723 16 1 0 -2.325977 -0.923001 -1.254290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7419877 2.1866664 1.7837549 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 218.7257168752 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) = -231.691666489 A.U. after 10 cycles Convg = 0.3355D-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 0.000050079 -0.000065239 0.000039124 2 6 0.000033540 0.000208750 0.000060003 3 6 0.000001200 -0.000060279 -0.000117456 4 6 -0.000046332 0.000043418 -0.000076608 5 6 0.000024250 0.000067269 0.000204622 6 6 -0.000144422 0.000007549 0.000005825 7 1 0.000031970 -0.000000156 0.000019885 8 1 -0.000002861 -0.000005482 0.000029769 9 1 -0.000081254 -0.000145381 -0.000016264 10 1 -0.000007916 0.000015658 -0.000010875 11 1 0.000012166 0.000005189 0.000016368 12 1 0.000054878 -0.000038256 -0.000010445 13 1 0.000009948 -0.000017550 -0.000014080 14 1 0.000018574 -0.000002897 -0.000045399 15 1 0.000019478 -0.000008980 -0.000056111 16 1 0.000026702 -0.000003611 -0.000028359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208750 RMS 0.000063871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166625 RMS 0.000046359 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 8.78D-01 RLast= 4.02D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.00230 0.00329 0.01092 0.01414 Eigenvalues --- 0.02609 0.02725 0.02853 0.03416 0.04230 Eigenvalues --- 0.04894 0.05431 0.09158 0.09433 0.12559 Eigenvalues --- 0.12672 0.14959 0.15250 0.15892 0.16002 Eigenvalues --- 0.16053 0.16227 0.16562 0.20340 0.21698 Eigenvalues --- 0.23350 0.28183 0.29693 0.30249 0.33353 Eigenvalues --- 0.36920 0.37004 0.37217 0.37225 0.37230 Eigenvalues --- 0.37232 0.37238 0.37402 0.37429 0.46130 Eigenvalues --- 0.54132 0.619711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.78602100D-07. Quartic linear search produced a step of -0.10573. Iteration 1 RMS(Cart)= 0.00179398 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85032 -0.00003 0.00008 -0.00014 -0.00006 2.85026 R2 2.93076 -0.00004 -0.00014 0.00019 0.00004 2.93080 R3 2.05412 -0.00003 0.00000 -0.00005 -0.00005 2.05407 R4 2.05024 0.00000 0.00002 -0.00003 -0.00001 2.05023 R5 2.48630 -0.00009 -0.00005 0.00004 -0.00001 2.48629 R6 2.03538 -0.00017 -0.00038 0.00017 -0.00021 2.03517 R7 2.85032 -0.00003 -0.00004 -0.00006 -0.00010 2.85022 R8 2.05405 0.00001 0.00001 0.00001 0.00002 2.05407 R9 2.05020 0.00001 -0.00001 0.00006 0.00005 2.05025 R10 2.02826 -0.00002 -0.00001 -0.00001 -0.00003 2.02824 R11 2.03065 0.00001 0.00001 -0.00001 0.00001 2.03066 R12 2.48640 -0.00012 -0.00003 -0.00017 -0.00021 2.48620 R13 2.03492 -0.00001 0.00000 -0.00001 -0.00001 2.03491 R14 2.02823 -0.00001 0.00001 -0.00003 -0.00003 2.02821 R15 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 A1 1.95534 0.00003 0.00019 0.00000 0.00019 1.95553 A2 1.90735 -0.00001 -0.00004 0.00004 0.00000 1.90735 A3 1.91995 -0.00002 0.00013 -0.00057 -0.00044 1.91951 A4 1.89184 -0.00005 -0.00020 0.00021 0.00000 1.89185 A5 1.91201 0.00003 -0.00007 0.00021 0.00014 1.91215 A6 1.87541 0.00003 -0.00002 0.00013 0.00011 1.87552 A7 2.01217 0.00016 -0.00005 0.00046 0.00041 2.01258 A8 2.08901 0.00013 -0.00021 0.00052 0.00031 2.08932 A9 1.95562 -0.00007 0.00003 -0.00028 -0.00025 1.95536 A10 1.89172 0.00001 -0.00006 0.00027 0.00021 1.89193 A11 1.91200 0.00002 -0.00003 0.00002 -0.00001 1.91199 A12 1.90731 0.00004 0.00006 0.00019 0.00026 1.90757 A13 1.91975 0.00000 -0.00003 -0.00019 -0.00023 1.91952 A14 1.87550 -0.00001 0.00003 0.00001 0.00004 1.87553 A15 2.12639 0.00000 0.00005 -0.00001 0.00005 2.12644 A16 2.12705 -0.00002 0.00000 -0.00012 -0.00011 2.12693 A17 2.02974 0.00001 -0.00006 0.00013 0.00007 2.02981 A18 2.18123 0.00000 0.00003 -0.00004 -0.00001 2.18123 A19 2.01273 -0.00001 -0.00007 0.00005 -0.00001 2.01272 A20 2.08922 0.00001 0.00003 -0.00002 0.00002 2.08924 A21 2.12653 -0.00001 0.00000 -0.00006 -0.00005 2.12647 A22 2.12680 0.00001 0.00002 0.00004 0.00006 2.12686 A23 2.02985 0.00000 -0.00002 0.00002 0.00000 2.02985 A24 3.13990 0.00006 -0.00003 0.00010 0.00007 3.13996 D1 0.97859 -0.00002 -0.00102 0.00119 0.00017 0.97876 D2 -1.11839 0.00003 -0.00086 0.00090 0.00004 -1.11835 D3 3.10977 0.00002 -0.00089 0.00105 0.00016 3.10993 D4 1.12238 -0.00001 -0.00070 -0.00134 -0.00204 1.12033 D5 -3.05476 0.00001 -0.00064 -0.00110 -0.00174 -3.05650 D6 -1.01325 0.00002 -0.00066 -0.00092 -0.00158 -1.01483 D7 -3.05481 -0.00004 -0.00077 -0.00115 -0.00192 -3.05673 D8 -0.94876 -0.00002 -0.00071 -0.00090 -0.00161 -0.95038 D9 1.09275 -0.00001 -0.00072 -0.00073 -0.00145 1.09130 D10 -1.01333 -0.00001 -0.00094 -0.00077 -0.00171 -1.01504 D11 1.09272 0.00000 -0.00088 -0.00052 -0.00140 1.09132 D12 3.13423 0.00001 -0.00090 -0.00034 -0.00124 3.13299 D13 1.19836 0.00003 -0.00161 -0.00004 -0.00165 1.19672 D14 -1.94583 0.00007 -0.00075 0.00157 0.00082 -1.94501 D15 -1.29933 -0.00007 -0.00133 -0.00093 -0.00227 -1.30159 D16 1.83967 -0.00003 -0.00047 0.00067 0.00020 1.83987 D17 3.11784 -0.00003 -0.00143 -0.00056 -0.00199 3.11585 D18 -0.02636 0.00001 -0.00057 0.00105 0.00048 -0.02587 D19 0.00263 0.00001 -0.00035 -0.00082 -0.00117 0.00146 D20 -3.13714 -0.00001 0.00032 0.00007 0.00039 -3.13675 D21 -2.15920 -0.00002 -0.00068 -0.00179 -0.00247 -2.16167 D22 0.98132 0.00002 -0.00020 0.00034 0.00014 0.98146 D23 2.02700 -0.00002 -0.00067 -0.00208 -0.00275 2.02425 D24 -1.11566 0.00003 -0.00019 0.00004 -0.00014 -1.11580 D25 -0.02799 -0.00004 -0.00072 -0.00209 -0.00282 -0.03080 D26 3.11254 0.00001 -0.00024 0.00003 -0.00021 3.11233 D27 -3.14086 0.00007 0.00054 0.00219 0.00272 -3.13814 D28 0.00511 -0.00001 0.00020 0.00019 0.00039 0.00550 D29 0.00184 0.00003 0.00004 -0.00003 0.00001 0.00185 D30 -3.13537 -0.00006 -0.00030 -0.00202 -0.00232 -3.13769 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006749 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-5.362559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052376 0.069707 0.168977 2 6 0 0.070195 0.522340 1.607642 3 6 0 1.482846 -0.125638 -0.397530 4 6 0 -0.534099 -0.094883 2.600061 5 6 0 2.225548 -1.231368 0.310033 6 6 0 3.390479 -1.096054 0.906295 7 1 0 -0.457130 0.815545 -0.435699 8 1 0 -0.503681 -0.857538 0.078944 9 1 0 0.628035 1.423260 1.800030 10 1 0 1.403394 -0.365553 -1.454709 11 1 0 2.035942 0.804116 -0.315394 12 1 0 -0.490415 0.274380 3.606889 13 1 0 -1.096093 -0.998108 2.448170 14 1 0 1.736486 -2.190722 0.305866 15 1 0 3.876413 -1.919937 1.393137 16 1 0 3.907254 -0.154306 0.934497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508294 0.000000 3 C 1.550915 2.536961 0.000000 4 C 2.506235 1.315687 3.613110 0.000000 5 C 2.536803 3.066729 1.508273 3.761845 0.000000 6 C 3.611865 3.759703 2.506138 4.390159 1.315638 7 H 1.086970 2.130559 2.156569 3.170275 3.455825 8 H 1.084937 2.137830 2.170022 2.634122 2.764388 9 H 2.196320 1.076965 2.821180 2.072525 3.437904 10 H 2.156631 3.455975 1.086968 4.502033 2.130700 11 H 2.169910 2.764349 1.084944 3.989134 2.137826 12 H 3.486510 2.091114 4.482092 1.073297 4.529127 13 H 2.766574 2.092481 3.938292 1.074581 3.957188 14 H 2.822145 3.439745 2.196285 3.848561 1.076828 15 H 4.481129 4.527474 3.486425 4.923424 2.091076 16 H 3.936532 3.953985 2.766382 4.743759 2.092404 6 7 8 9 10 6 C 0.000000 7 H 4.501028 0.000000 8 H 3.988218 1.751066 0.000000 9 H 3.844060 2.558395 3.073264 0.000000 10 H 3.171195 2.427946 2.496212 3.793989 0.000000 11 H 2.633997 2.496000 3.060438 2.615447 1.751080 12 H 4.922665 4.078785 3.705106 2.415697 5.442040 13 H 4.745134 3.466167 2.446210 3.042322 4.677609 14 H 2.072319 3.794668 2.616719 4.064732 2.557697 15 H 1.073280 5.441240 4.694787 4.679154 4.079480 16 H 1.074589 4.676098 4.547841 3.740473 3.467310 11 12 13 14 15 11 H 0.000000 12 H 4.695467 0.000000 13 H 4.549169 1.824473 0.000000 14 H 3.073221 4.683221 3.746371 0.000000 15 H 3.704980 5.365157 5.166109 2.415527 0.000000 16 H 2.445936 5.163811 5.294968 3.042105 1.824488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760323 1.074470 0.150171 2 6 0 1.459648 -0.110182 -0.468289 3 6 0 -0.761113 1.074544 -0.150775 4 6 0 2.187525 -0.985285 0.191576 5 6 0 -1.460481 -0.109605 0.468550 6 6 0 -2.185919 -0.986773 -0.191162 7 1 0 1.188502 1.991392 -0.246591 8 1 0 0.918238 1.079311 1.223544 9 1 0 1.332986 -0.215587 -1.532573 10 1 0 -1.189127 1.991904 0.245146 11 1 0 -0.918856 1.078501 -1.224184 12 1 0 2.666190 -1.809916 -0.301201 13 1 0 2.333249 -0.915874 1.253965 14 1 0 -1.335976 -0.212928 1.533154 15 1 0 -2.664931 -1.810846 0.302175 16 1 0 -2.330169 -0.918977 -1.253865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448184 2.1863581 1.7837795 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 218.7333469377 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) = -231.691666883 A.U. after 9 cycles Convg = 0.2524D-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 0.000033925 -0.000001736 -0.000021165 2 6 -0.000029997 0.000110346 0.000031033 3 6 -0.000054461 0.000011850 0.000039919 4 6 0.000070846 0.000009000 -0.000009623 5 6 0.000025132 -0.000037826 -0.000073877 6 6 0.000047848 -0.000007777 -0.000046318 7 1 0.000011849 -0.000002821 -0.000006099 8 1 0.000011893 -0.000009808 -0.000011219 9 1 -0.000037174 -0.000097650 -0.000001291 10 1 -0.000010592 -0.000004575 0.000015802 11 1 -0.000008455 0.000005371 0.000003161 12 1 -0.000003951 -0.000002859 -0.000008416 13 1 -0.000012317 0.000002431 -0.000007039 14 1 -0.000024284 0.000013277 0.000035199 15 1 -0.000009180 0.000006944 0.000027651 16 1 -0.000011083 0.000005835 0.000032283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110346 RMS 0.000033514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101174 RMS 0.000020894 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 7.34D-01 RLast= 8.62D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00212 0.00330 0.01072 0.01619 Eigenvalues --- 0.02601 0.02728 0.03364 0.03621 0.04468 Eigenvalues --- 0.04869 0.05424 0.09166 0.09716 0.12447 Eigenvalues --- 0.12665 0.14902 0.15206 0.15902 0.15959 Eigenvalues --- 0.16030 0.16221 0.16588 0.20199 0.21708 Eigenvalues --- 0.23918 0.27934 0.29654 0.30042 0.32634 Eigenvalues --- 0.36954 0.37047 0.37207 0.37223 0.37230 Eigenvalues --- 0.37234 0.37247 0.37403 0.37454 0.46033 Eigenvalues --- 0.54348 0.601621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97212350D-07. Quartic linear search produced a step of -0.21047. Iteration 1 RMS(Cart)= 0.00085166 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85026 0.00001 0.00001 0.00003 0.00004 2.85030 R2 2.93080 -0.00005 -0.00001 -0.00011 -0.00012 2.93069 R3 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05406 R4 2.05023 0.00000 0.00000 0.00000 0.00000 2.05024 R5 2.48629 -0.00005 0.00000 -0.00007 -0.00007 2.48622 R6 2.03517 -0.00010 0.00004 -0.00040 -0.00035 2.03481 R7 2.85022 0.00002 0.00002 0.00000 0.00002 2.85024 R8 2.05407 -0.00001 -0.00001 -0.00001 -0.00002 2.05405 R9 2.05025 0.00000 -0.00001 0.00002 0.00001 2.05026 R10 2.02824 -0.00001 0.00001 -0.00003 -0.00002 2.02822 R11 2.03066 0.00001 0.00000 0.00001 0.00001 2.03067 R12 2.48620 0.00003 0.00004 -0.00005 0.00000 2.48619 R13 2.03491 0.00000 0.00000 -0.00001 0.00000 2.03491 R14 2.02821 0.00000 0.00001 0.00000 0.00000 2.02821 R15 2.03068 0.00000 -0.00001 0.00001 0.00001 2.03069 A1 1.95553 0.00000 -0.00004 0.00014 0.00010 1.95563 A2 1.90735 0.00001 0.00000 0.00006 0.00006 1.90741 A3 1.91951 0.00001 0.00009 -0.00011 -0.00002 1.91949 A4 1.89185 -0.00001 0.00000 -0.00010 -0.00010 1.89175 A5 1.91215 -0.00001 -0.00003 -0.00007 -0.00010 1.91205 A6 1.87552 0.00000 -0.00002 0.00007 0.00005 1.87557 A7 2.01258 0.00002 -0.00009 0.00024 0.00015 2.01273 A8 2.08932 -0.00001 -0.00007 0.00005 -0.00002 2.08930 A9 1.95536 0.00003 0.00005 0.00006 0.00011 1.95548 A10 1.89193 -0.00002 -0.00005 -0.00009 -0.00013 1.89180 A11 1.91199 -0.00001 0.00000 -0.00002 -0.00002 1.91197 A12 1.90757 -0.00001 -0.00005 0.00002 -0.00003 1.90754 A13 1.91952 0.00000 0.00005 -0.00002 0.00002 1.91955 A14 1.87553 0.00001 -0.00001 0.00005 0.00004 1.87558 A15 2.12644 0.00001 -0.00001 0.00006 0.00005 2.12649 A16 2.12693 -0.00001 0.00002 -0.00008 -0.00005 2.12688 A17 2.02981 0.00000 -0.00001 0.00002 0.00001 2.02982 A18 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A19 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01269 A20 2.08924 0.00000 0.00000 0.00002 0.00002 2.08925 A21 2.12647 0.00000 0.00001 -0.00002 0.00000 2.12647 A22 2.12686 0.00001 -0.00001 0.00005 0.00004 2.12690 A23 2.02985 -0.00001 0.00000 -0.00004 -0.00004 2.02981 A24 3.13996 0.00006 -0.00001 0.00043 0.00041 3.14038 D1 0.97876 0.00001 -0.00004 0.00036 0.00032 0.97908 D2 -1.11835 0.00001 -0.00001 0.00035 0.00034 -1.11801 D3 3.10993 0.00000 -0.00003 0.00029 0.00025 3.11019 D4 1.12033 0.00000 0.00043 -0.00095 -0.00052 1.11981 D5 -3.05650 0.00000 0.00037 -0.00095 -0.00058 -3.05708 D6 -1.01483 -0.00001 0.00033 -0.00095 -0.00061 -1.01544 D7 -3.05673 0.00001 0.00040 -0.00085 -0.00045 -3.05718 D8 -0.95038 0.00000 0.00034 -0.00085 -0.00051 -0.95089 D9 1.09130 0.00000 0.00031 -0.00085 -0.00054 1.09075 D10 -1.01504 0.00000 0.00036 -0.00086 -0.00050 -1.01553 D11 1.09132 0.00000 0.00030 -0.00085 -0.00056 1.09076 D12 3.13299 -0.00001 0.00026 -0.00085 -0.00059 3.13240 D13 1.19672 0.00000 0.00035 0.00017 0.00052 1.19724 D14 -1.94501 0.00000 -0.00017 0.00071 0.00054 -1.94447 D15 -1.30159 0.00000 0.00048 -0.00011 0.00036 -1.30123 D16 1.83987 0.00000 -0.00004 0.00042 0.00038 1.84025 D17 3.11585 -0.00001 0.00042 -0.00010 0.00032 3.11617 D18 -0.02587 -0.00001 -0.00010 0.00044 0.00034 -0.02554 D19 0.00146 0.00003 0.00025 0.00002 0.00027 0.00173 D20 -3.13675 -0.00002 -0.00008 0.00017 0.00009 -3.13666 D21 -2.16167 0.00000 0.00052 -0.00148 -0.00096 -2.16263 D22 0.98146 -0.00002 -0.00003 -0.00194 -0.00197 0.97949 D23 2.02425 0.00001 0.00058 -0.00142 -0.00084 2.02341 D24 -1.11580 -0.00001 0.00003 -0.00188 -0.00185 -1.11765 D25 -0.03080 0.00001 0.00059 -0.00149 -0.00089 -0.03170 D26 3.11233 -0.00002 0.00004 -0.00195 -0.00190 3.11042 D27 -3.13814 -0.00004 -0.00057 -0.00039 -0.00096 -3.13910 D28 0.00550 0.00002 -0.00008 0.00019 0.00011 0.00561 D29 0.00185 -0.00001 0.00000 0.00009 0.00009 0.00194 D30 -3.13769 0.00004 0.00049 0.00067 0.00116 -3.13653 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-1.286860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052399 0.070046 0.168888 2 6 0 0.070022 0.522442 1.607652 3 6 0 1.482825 -0.125649 -0.397440 4 6 0 -0.534044 -0.095325 2.599825 5 6 0 2.225480 -1.231230 0.310426 6 6 0 3.390902 -1.096070 0.905759 7 1 0 -0.456726 0.816097 -0.435833 8 1 0 -0.503848 -0.857064 0.078605 9 1 0 0.627681 1.423174 1.800392 10 1 0 1.403265 -0.365937 -1.454515 11 1 0 2.035989 0.804102 -0.315637 12 1 0 -0.490492 0.273535 3.606795 13 1 0 -1.095878 -0.998585 2.447523 14 1 0 1.735457 -2.190097 0.308153 15 1 0 3.876350 -1.919639 1.393619 16 1 0 3.908165 -0.154558 0.932998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508316 0.000000 3 C 1.550852 2.537012 0.000000 4 C 2.506137 1.315652 3.612794 0.000000 5 C 2.536855 3.066621 1.508284 3.761197 0.000000 6 C 3.612258 3.760383 2.506152 4.390507 1.315636 7 H 1.086963 2.130616 2.156436 3.170471 3.455818 8 H 1.084940 2.137838 2.169898 2.633954 2.764593 9 H 2.196295 1.076778 2.821451 2.072327 3.437851 10 H 2.156469 3.455955 1.086958 4.501564 2.130678 11 H 2.169846 2.764670 1.084951 3.989231 2.137859 12 H 3.486452 2.091101 4.481877 1.073286 4.528451 13 H 2.766350 2.092422 3.937708 1.074585 3.956353 14 H 2.821404 3.438058 2.196277 3.845837 1.076826 15 H 4.481228 4.527439 3.486438 4.922868 2.091072 16 H 3.937161 3.955355 2.766437 4.745002 2.092426 6 7 8 9 10 6 C 0.000000 7 H 4.501166 0.000000 8 H 3.988783 1.751095 0.000000 9 H 3.844782 2.558355 3.073174 0.000000 10 H 3.170913 2.427856 2.495745 3.794321 0.000000 11 H 2.634056 2.495640 3.060339 2.616134 1.751107 12 H 4.923072 4.079014 3.704938 2.415590 5.441701 13 H 4.745286 3.466313 2.445875 3.042097 4.676737 14 H 2.072324 3.794256 2.616134 4.063210 2.558303 15 H 1.073281 5.441203 4.695153 4.679072 4.079461 16 H 1.074593 4.676338 4.548557 3.742083 3.466904 11 12 13 14 15 11 H 0.000000 12 H 4.695752 0.000000 13 H 4.548992 1.824471 0.000000 14 H 3.073218 4.680317 3.743403 0.000000 15 H 3.705030 5.364463 5.165473 2.415535 0.000000 16 H 2.446050 5.165331 5.295906 3.042124 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760545 1.074472 0.150135 2 6 0 1.459796 -0.110148 -0.468524 3 6 0 -0.760928 1.074569 -0.150306 4 6 0 2.187196 -0.985548 0.191403 5 6 0 -1.460141 -0.109923 0.468564 6 6 0 -2.186603 -0.986153 -0.191263 7 1 0 1.188495 1.991453 -0.246720 8 1 0 0.918705 1.079270 1.223474 9 1 0 1.333223 -0.215505 -1.532634 10 1 0 -1.188769 1.991686 0.246337 11 1 0 -0.919000 1.079173 -1.223670 12 1 0 2.665753 -1.810268 -0.301307 13 1 0 2.332752 -0.916188 1.253822 14 1 0 -1.333773 -0.214880 1.532787 15 1 0 -2.664720 -1.811013 0.301629 16 1 0 -2.331861 -0.917343 -1.253767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453464 2.1862856 1.7837564 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 218.7356837773 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) = -231.691667003 A.U. after 8 cycles Convg = 0.5216D-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 0.000017301 0.000000506 -0.000004671 2 6 -0.000045511 -0.000008398 -0.000024939 3 6 -0.000012312 0.000013465 0.000009859 4 6 0.000023060 -0.000011942 0.000015327 5 6 -0.000027077 -0.000008901 0.000003233 6 6 0.000022298 0.000007213 0.000016839 7 1 0.000000633 -0.000004511 -0.000004250 8 1 0.000002234 -0.000002911 -0.000006918 9 1 0.000027070 0.000022046 0.000007033 10 1 -0.000004024 0.000002993 0.000001498 11 1 -0.000001339 -0.000004286 -0.000003362 12 1 -0.000000307 -0.000000892 -0.000000428 13 1 -0.000009866 0.000001668 0.000000607 14 1 0.000000658 -0.000000837 -0.000004887 15 1 0.000005819 -0.000002524 -0.000003099 16 1 0.000001363 -0.000002690 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045511 RMS 0.000012663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034128 RMS 0.000009183 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Trust test= 9.38D-01 RLast= 4.49D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00122 0.00189 0.00330 0.01091 0.01686 Eigenvalues --- 0.02590 0.02727 0.03359 0.04024 0.04510 Eigenvalues --- 0.04874 0.05449 0.09104 0.09431 0.11740 Eigenvalues --- 0.12666 0.13765 0.15294 0.15897 0.15941 Eigenvalues --- 0.16011 0.16249 0.16598 0.20589 0.21700 Eigenvalues --- 0.23912 0.28594 0.29497 0.30844 0.34188 Eigenvalues --- 0.36956 0.37031 0.37221 0.37227 0.37231 Eigenvalues --- 0.37238 0.37256 0.37420 0.37432 0.45802 Eigenvalues --- 0.55200 0.610571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48325893D-08. Quartic linear search produced a step of -0.05823. Iteration 1 RMS(Cart)= 0.00036080 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 0.00000 0.00000 0.00001 0.00001 2.85032 R2 2.93069 -0.00002 0.00001 -0.00009 -0.00009 2.93060 R3 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R4 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R5 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R6 2.03481 0.00003 0.00002 0.00006 0.00008 2.03490 R7 2.85024 0.00001 0.00000 0.00005 0.00005 2.85029 R8 2.05405 0.00000 0.00000 -0.00001 -0.00001 2.05404 R9 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R10 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48619 0.00003 0.00000 0.00006 0.00006 2.48625 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R15 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.95563 -0.00001 -0.00001 -0.00006 -0.00007 1.95556 A2 1.90741 0.00001 0.00000 0.00007 0.00007 1.90748 A3 1.91949 0.00001 0.00000 0.00006 0.00007 1.91956 A4 1.89175 0.00001 0.00001 -0.00003 -0.00002 1.89172 A5 1.91205 0.00000 0.00001 -0.00006 -0.00006 1.91200 A6 1.87557 0.00000 0.00000 0.00002 0.00001 1.87558 A7 2.01273 -0.00002 -0.00001 -0.00004 -0.00005 2.01268 A8 2.08930 -0.00001 0.00000 -0.00005 -0.00005 2.08925 A9 1.95548 0.00000 -0.00001 0.00004 0.00003 1.95551 A10 1.89180 -0.00001 0.00001 -0.00010 -0.00009 1.89171 A11 1.91197 0.00000 0.00000 0.00003 0.00003 1.91200 A12 1.90754 0.00000 0.00000 0.00000 0.00001 1.90754 A13 1.91955 0.00000 0.00000 0.00003 0.00002 1.91957 A14 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A15 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A16 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A17 2.02982 0.00000 0.00000 0.00000 0.00000 2.02982 A18 2.18124 0.00000 0.00000 -0.00001 -0.00001 2.18123 A19 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A20 2.08925 0.00000 0.00000 0.00001 0.00001 2.08926 A21 2.12647 0.00000 0.00000 0.00000 0.00001 2.12648 A22 2.12690 0.00000 0.00000 0.00001 0.00000 2.12690 A23 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02980 A24 3.14038 0.00003 -0.00002 0.00036 0.00034 3.14071 D1 0.97908 0.00001 -0.00002 0.00049 0.00048 0.97956 D2 -1.11801 0.00001 -0.00002 0.00052 0.00050 -1.11751 D3 3.11019 0.00000 -0.00001 0.00042 0.00040 3.11059 D4 1.11981 0.00000 0.00003 0.00007 0.00010 1.11991 D5 -3.05708 0.00000 0.00003 0.00003 0.00006 -3.05702 D6 -1.01544 0.00000 0.00004 -0.00001 0.00002 -1.01542 D7 -3.05718 0.00000 0.00003 0.00010 0.00013 -3.05705 D8 -0.95089 0.00000 0.00003 0.00006 0.00009 -0.95080 D9 1.09075 0.00000 0.00003 0.00002 0.00005 1.09080 D10 -1.01553 0.00000 0.00003 0.00007 0.00010 -1.01544 D11 1.09076 0.00000 0.00003 0.00003 0.00006 1.09082 D12 3.13240 0.00000 0.00003 -0.00001 0.00002 3.13242 D13 1.19724 -0.00001 -0.00003 0.00057 0.00054 1.19778 D14 -1.94447 -0.00001 -0.00003 0.00041 0.00038 -1.94409 D15 -1.30123 0.00000 -0.00002 0.00060 0.00058 -1.30065 D16 1.84025 0.00000 -0.00002 0.00044 0.00042 1.84066 D17 3.11617 0.00000 -0.00002 0.00050 0.00048 3.11665 D18 -0.02554 0.00000 -0.00002 0.00034 0.00032 -0.02522 D19 0.00173 0.00002 -0.00002 0.00025 0.00024 0.00196 D20 -3.13666 -0.00001 0.00000 -0.00010 -0.00010 -3.13676 D21 -2.16263 -0.00001 0.00006 -0.00058 -0.00052 -2.16315 D22 0.97949 0.00000 0.00011 -0.00036 -0.00025 0.97924 D23 2.02341 0.00000 0.00005 -0.00048 -0.00043 2.02298 D24 -1.11765 0.00000 0.00011 -0.00027 -0.00016 -1.11781 D25 -0.03170 0.00000 0.00005 -0.00050 -0.00044 -0.03214 D26 3.11042 0.00000 0.00011 -0.00028 -0.00017 3.11025 D27 -3.13910 0.00001 0.00006 0.00023 0.00028 -3.13882 D28 0.00561 0.00000 -0.00001 0.00015 0.00014 0.00576 D29 0.00194 0.00000 -0.00001 0.00001 0.00000 0.00194 D30 -3.13653 0.00000 -0.00007 -0.00007 -0.00014 -3.13667 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.788099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5509 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0849 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3157 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0768 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5083 -DE/DX = 0.0 ! ! R8 R(3,10) 1.087 -DE/DX = 0.0 ! ! R9 R(3,11) 1.085 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3156 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.0493 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2866 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.9787 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.3892 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.5525 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4621 -DE/DX = 0.0 ! ! A7 A(1,2,9) 115.3211 -DE/DX = 0.0 ! ! A8 A(4,2,9) 119.7082 -DE/DX = 0.0 ! ! A9 A(1,3,5) 112.0405 -DE/DX = 0.0 ! ! A10 A(1,3,10) 108.392 -DE/DX = 0.0 ! ! A11 A(1,3,11) 109.5478 -DE/DX = 0.0 ! ! A12 A(5,3,10) 109.294 -DE/DX = 0.0 ! ! A13 A(5,3,11) 109.9819 -DE/DX = 0.0 ! ! A14 A(10,3,11) 107.4627 -DE/DX = 0.0 ! ! A15 A(2,4,12) 121.8388 -DE/DX = 0.0 ! ! A16 A(2,4,13) 121.861 -DE/DX = 0.0 ! ! A17 A(12,4,13) 116.3 -DE/DX = 0.0 ! ! A18 A(3,5,6) 124.9758 -DE/DX = 0.0 ! ! A19 A(3,5,14) 115.3188 -DE/DX = 0.0 ! ! A20 A(6,5,14) 119.7054 -DE/DX = 0.0 ! ! A21 A(5,6,15) 121.8378 -DE/DX = 0.0 ! ! A22 A(5,6,16) 121.8623 -DE/DX = 0.0 ! ! A23 A(15,6,16) 116.2998 -DE/DX = 0.0 ! ! A24 L(1,2,4,9,-2) 179.9303 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) 56.0973 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -64.0573 -DE/DX = 0.0 ! ! D3 D(8,1,2,9) 178.2006 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 64.1605 -DE/DX = 0.0 ! ! D5 D(2,1,3,10) -175.1579 -DE/DX = 0.0 ! ! D6 D(2,1,3,11) -58.1806 -DE/DX = 0.0 ! ! D7 D(7,1,3,5) -175.1634 -DE/DX = 0.0 ! ! D8 D(7,1,3,10) -54.4818 -DE/DX = 0.0 ! ! D9 D(7,1,3,11) 62.4955 -DE/DX = 0.0 ! ! D10 D(8,1,3,5) -58.1858 -DE/DX = 0.0 ! ! D11 D(8,1,3,10) 62.4958 -DE/DX = 0.0 ! ! D12 D(8,1,3,11) 179.4731 -DE/DX = 0.0 ! ! D13 D(3,1,4,12) 68.5966 -DE/DX = 0.0 ! ! D14 D(3,1,4,13) -111.4099 -DE/DX = 0.0 ! ! D15 D(7,1,4,12) -74.5549 -DE/DX = 0.0 ! ! D16 D(7,1,4,13) 105.4385 -DE/DX = 0.0 ! ! D17 D(8,1,4,12) 178.5434 -DE/DX = 0.0 ! ! D18 D(8,1,4,13) -1.4631 -DE/DX = 0.0 ! ! D19 D(9,2,4,12) 0.099 -DE/DX = 0.0 ! ! D20 D(9,2,4,13) -179.7176 -DE/DX = 0.0 ! ! D21 D(1,3,5,6) -123.9097 -DE/DX = 0.0 ! ! D22 D(1,3,5,14) 56.1205 -DE/DX = 0.0 ! ! D23 D(10,3,5,6) 115.9329 -DE/DX = 0.0 ! ! D24 D(10,3,5,14) -64.0369 -DE/DX = 0.0 ! ! D25 D(11,3,5,6) -1.8161 -DE/DX = 0.0 ! ! D26 D(11,3,5,14) 178.2141 -DE/DX = 0.0 ! ! D27 D(3,5,6,15) -179.8574 -DE/DX = 0.0 ! ! D28 D(3,5,6,16) 0.3216 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) 0.1112 -DE/DX = 0.0 ! ! D30 D(14,5,6,16) -179.7098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052399 0.070046 0.168888 2 6 0 0.070022 0.522442 1.607652 3 6 0 1.482825 -0.125649 -0.397440 4 6 0 -0.534044 -0.095325 2.599825 5 6 0 2.225480 -1.231230 0.310426 6 6 0 3.390902 -1.096070 0.905759 7 1 0 -0.456726 0.816097 -0.435833 8 1 0 -0.503848 -0.857064 0.078605 9 1 0 0.627681 1.423174 1.800392 10 1 0 1.403265 -0.365937 -1.454515 11 1 0 2.035989 0.804102 -0.315637 12 1 0 -0.490492 0.273535 3.606795 13 1 0 -1.095878 -0.998585 2.447523 14 1 0 1.735457 -2.190097 0.308153 15 1 0 3.876350 -1.919639 1.393619 16 1 0 3.908165 -0.154558 0.932998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508316 0.000000 3 C 1.550852 2.537012 0.000000 4 C 2.506137 1.315652 3.612794 0.000000 5 C 2.536855 3.066621 1.508284 3.761197 0.000000 6 C 3.612258 3.760383 2.506152 4.390507 1.315636 7 H 1.086963 2.130616 2.156436 3.170471 3.455818 8 H 1.084940 2.137838 2.169898 2.633954 2.764593 9 H 2.196295 1.076778 2.821451 2.072327 3.437851 10 H 2.156469 3.455955 1.086958 4.501564 2.130678 11 H 2.169846 2.764670 1.084951 3.989231 2.137859 12 H 3.486452 2.091101 4.481877 1.073286 4.528451 13 H 2.766350 2.092422 3.937708 1.074585 3.956353 14 H 2.821404 3.438058 2.196277 3.845837 1.076826 15 H 4.481228 4.527439 3.486438 4.922868 2.091072 16 H 3.937161 3.955355 2.766437 4.745002 2.092426 6 7 8 9 10 6 C 0.000000 7 H 4.501166 0.000000 8 H 3.988783 1.751095 0.000000 9 H 3.844782 2.558355 3.073174 0.000000 10 H 3.170913 2.427856 2.495745 3.794321 0.000000 11 H 2.634056 2.495640 3.060339 2.616134 1.751107 12 H 4.923072 4.079014 3.704938 2.415590 5.441701 13 H 4.745286 3.466313 2.445875 3.042097 4.676737 14 H 2.072324 3.794256 2.616134 4.063210 2.558303 15 H 1.073281 5.441203 4.695153 4.679072 4.079461 16 H 1.074593 4.676338 4.548557 3.742083 3.466904 11 12 13 14 15 11 H 0.000000 12 H 4.695752 0.000000 13 H 4.548992 1.824471 0.000000 14 H 3.073218 4.680317 3.743403 0.000000 15 H 3.705030 5.364463 5.165473 2.415535 0.000000 16 H 2.446050 5.165331 5.295906 3.042124 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760545 1.074472 0.150135 2 6 0 1.459796 -0.110148 -0.468524 3 6 0 -0.760928 1.074569 -0.150306 4 6 0 2.187196 -0.985548 0.191403 5 6 0 -1.460141 -0.109923 0.468564 6 6 0 -2.186603 -0.986153 -0.191263 7 1 0 1.188495 1.991453 -0.246720 8 1 0 0.918705 1.079270 1.223474 9 1 0 1.333223 -0.215505 -1.532634 10 1 0 -1.188769 1.991686 0.246337 11 1 0 -0.919000 1.079173 -1.223670 12 1 0 2.665753 -1.810268 -0.301307 13 1 0 2.332752 -0.916188 1.253822 14 1 0 -1.333773 -0.214880 1.532787 15 1 0 -2.664720 -1.811013 0.301629 16 1 0 -2.331861 -0.917343 -1.253767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453464 2.1862856 1.7837564 ********************************************************************** 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 -- -11.16996 -11.16967 -11.16880 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28445 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35708 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50063 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90496 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01700 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12181 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19763 1.23006 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40328 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48703 1.62135 1.62821 1.65834 Alpha virt. eigenvalues -- 1.72971 1.76959 1.97848 2.18686 2.25553 Alpha virt. eigenvalues -- 2.49058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458624 0.267076 0.248428 -0.078357 -0.090303 0.000845 2 C 0.267076 5.266728 -0.090257 0.549011 0.001763 0.000697 3 C 0.248428 -0.090257 5.458588 0.000850 0.267078 -0.078353 4 C -0.078357 0.549011 0.000850 5.187671 0.000694 -0.000064 5 C -0.090303 0.001763 0.267078 0.000694 5.266767 0.549003 6 C 0.000845 0.000697 -0.078353 -0.000064 0.549003 5.187660 7 H 0.387698 -0.048828 -0.045022 0.000530 0.003923 -0.000049 8 H 0.391221 -0.050538 -0.041192 0.001955 -0.001256 0.000080 9 H -0.041257 0.398154 -0.000404 -0.040201 0.000186 0.000060 10 H -0.045018 0.003921 0.387702 -0.000049 -0.048815 0.000535 11 H -0.041201 -0.001256 0.391222 0.000080 -0.050534 0.001954 12 H 0.002631 -0.051146 -0.000071 0.396373 0.000006 0.000004 13 H -0.001965 -0.055072 0.000001 0.399983 0.000027 0.000000 14 H -0.000403 0.000186 -0.041261 0.000059 0.398153 -0.040207 15 H -0.000071 0.000006 0.002631 0.000004 -0.051149 0.396376 16 H 0.000001 0.000027 -0.001964 0.000000 -0.055070 0.399980 7 8 9 10 11 12 1 C 0.387698 0.391221 -0.041257 -0.045018 -0.041201 0.002631 2 C -0.048828 -0.050538 0.398154 0.003921 -0.001256 -0.051146 3 C -0.045022 -0.041192 -0.000404 0.387702 0.391222 -0.000071 4 C 0.000530 0.001955 -0.040201 -0.000049 0.000080 0.396373 5 C 0.003923 -0.001256 0.000186 -0.048815 -0.050534 0.000006 6 C -0.000049 0.000080 0.000060 0.000535 0.001954 0.000004 7 H 0.503821 -0.023222 -0.000153 -0.001408 -0.001295 -0.000064 8 H -0.023222 0.501009 0.002267 -0.001295 0.002908 0.000056 9 H -0.000153 0.002267 0.460998 -0.000024 0.001945 -0.002165 10 H -0.001408 -0.001295 -0.000024 0.503808 -0.023223 0.000001 11 H -0.001295 0.002908 0.001945 -0.023223 0.501019 0.000001 12 H -0.000064 0.000056 -0.002165 0.000001 0.000001 0.467188 13 H 0.000080 0.002359 0.002328 0.000000 0.000004 -0.021817 14 H -0.000024 0.001945 0.000019 -0.000155 0.002268 0.000001 15 H 0.000001 0.000001 0.000001 -0.000064 0.000056 0.000000 16 H 0.000000 0.000004 0.000028 0.000080 0.002359 0.000000 13 14 15 16 1 C -0.001965 -0.000403 -0.000071 0.000001 2 C -0.055072 0.000186 0.000006 0.000027 3 C 0.000001 -0.041261 0.002631 -0.001964 4 C 0.399983 0.000059 0.000004 0.000000 5 C 0.000027 0.398153 -0.051149 -0.055070 6 C 0.000000 -0.040207 0.396376 0.399980 7 H 0.000080 -0.000024 0.000001 0.000000 8 H 0.002359 0.001945 0.000001 0.000004 9 H 0.002328 0.000019 0.000001 0.000028 10 H 0.000000 -0.000155 -0.000064 0.000080 11 H 0.000004 0.002268 0.000056 0.002359 12 H -0.021817 0.000001 0.000000 0.000000 13 H 0.472000 0.000028 0.000000 0.000000 14 H 0.000028 0.461020 -0.002165 0.002328 15 H 0.000000 -0.002165 0.467184 -0.021817 16 H 0.000000 0.002328 -0.021817 0.472003 Mulliken atomic charges: 1 1 C -0.457950 2 C -0.190471 3 C -0.457976 4 C -0.418539 5 C -0.190472 6 C -0.418523 7 H 0.224014 8 H 0.213697 9 H 0.218219 10 H 0.224004 11 H 0.213692 12 H 0.209002 13 H 0.202044 14 H 0.218210 15 H 0.209006 16 H 0.202042 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020238 2 C 0.027747 3 C -0.020280 4 C -0.007492 5 C 0.027738 6 C -0.007475 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3804 Z= -0.0001 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7340 YY= -38.3913 ZZ= -36.3679 XY= -0.0001 XZ= 0.6195 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4398 ZZ= 2.4632 XY= -0.0001 XZ= 0.6195 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0139 YYY= 1.2390 ZZZ= 0.0000 XYY= -0.0034 XXY= -8.2181 XXZ= 0.0034 XZZ= -0.0003 YZZ= -0.8673 YYZ= -0.0012 XYZ= 0.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2618 YYYY= -250.2699 ZZZZ= -92.9455 XXXY= -0.0204 XXXZ= 8.4547 YYYX= 0.0078 YYYZ= 0.0000 ZZZX= 3.2503 ZZZY= 0.0037 XXYY= -136.6765 XXZZ= -121.0396 YYZZ= -59.6649 XXYZ= 0.0022 YYXZ= -3.8732 ZZXY= 0.0021 N-N= 2.187356837773D+02 E-N=-9.757224891453D+02 KE= 2.312794102970D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 C,5,B5,3,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,1,A8,2,D7,0 H,3,B10,1,A9,2,D8,0 H,4,B11,3,A10,1,D9,0 H,4,B12,3,A11,1,D10,0 H,5,B13,3,A12,1,D11,0 H,6,B14,5,A13,3,D12,0 H,6,B15,5,A14,3,D13,0 Variables: B1=1.50831569 B2=1.5508519 B3=3.61279361 B4=1.50828383 B5=1.31563563 B6=1.08696265 B7=1.08493998 B8=1.07677764 B9=1.08695788 B10=1.08495133 B11=1.07328604 B12=1.07458479 B13=1.07682622 B14=1.07328082 B15=1.07459266 A1=112.04930066 A2=35.02288631 A3=112.04052534 A4=124.97581597 A5=109.28661219 A6=109.97866825 A7=115.32112737 A8=108.39198908 A9=109.54778008 A10=139.34057467 A11=99.62735451 A12=115.31875385 A13=121.83775387 A14=121.862265 D1=25.54338767 D2=64.16049656 D3=-123.90973092 D4=-120.15456756 D5=122.10335557 D6=56.09729363 D7=-175.15788951 D8=-58.18062291 D9=-136.82192396 D10=70.65190855 D11=56.12047669 D12=-179.85735168 D13=0.32158832 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche2||0,1|C,0.0523994414,0.0700456377,0.1688878 587|C,0.0700217197,0.522442421,1.6076522029|C,1.4828254147,-0.12564907 76,-0.3974395506|C,-0.5340435755,-0.0953251222,2.5998254651|C,2.225480 2683,-1.2312302962,0.310426293|C,3.3909020887,-1.0960702234,0.90575885 34|H,-0.4567258176,0.816096824,-0.435832652|H,-0.5038482494,-0.8570639 559,0.0786045508|H,0.6276811787,1.4231740588,1.8003917451|H,1.40326535 23,-0.3659368352,-1.4545154334|H,2.0359892487,0.8041022454,-0.31563706 92|H,-0.4904915557,0.2735352078,3.6067952809|H,-1.0958784199,-0.998584 7867,2.4475229717|H,1.7354565021,-2.1900974654,0.308153188|H,3.8763499 482,-1.9196387063,1.3936185192|H,3.9081652908,-0.1545575017,0.93299762 67||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691667|RMSD=5.216e-009| RMSF=1.266e-005|Thermal=0.|Dipole=-0.0481278,0.0413365,-0.1355484|PG=C 01 [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:29:39 2011.