Entering Link 1 = C:\G03W\l1.exe PID= 1856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Mar-2011 ****************************************** %chk=react_anti_yz908.chk %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Optimisation of anti -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.17612 0.91067 -0.1952 C -0.79621 1.4271 0.25284 C 0.25398 0.31695 0.06242 C 1.63389 0.83338 0.51047 C -3.09172 1.77354 -0.69888 C 2.75896 0.35541 -0.07462 H -4.0505 1.41473 -1.01016 H -2.41197 -0.12943 -0.10883 H -0.83758 1.70567 1.28512 H -0.52574 2.2787 -0.33583 H -0.01648 -0.53465 0.65109 H 0.29536 0.03839 -0.96985 H 1.70436 1.56959 1.28373 H 3.71773 0.71424 0.23667 H 2.68849 -0.38077 -0.84791 H -2.85586 2.81364 -0.78527 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(1,5) 1.3552 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(2,10) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(3,12) 1.07 estimate D2E/DX2 ! ! R10 R(4,6) 1.3552 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.07 estimate D2E/DX2 ! ! R13 R(5,16) 1.07 estimate D2E/DX2 ! ! R14 R(6,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A15 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(6,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(1,5,7) 120.0 estimate D2E/DX2 ! ! A20 A(1,5,16) 120.0 estimate D2E/DX2 ! ! A21 A(7,5,16) 120.0 estimate D2E/DX2 ! ! A22 A(4,6,14) 120.0 estimate D2E/DX2 ! ! A23 A(4,6,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,6,15) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -150.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 90.0 estimate D2E/DX2 ! ! D3 D(5,1,2,10) -30.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 30.0 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -90.0 estimate D2E/DX2 ! ! D6 D(8,1,2,10) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,5,7) -179.9986 estimate D2E/DX2 ! ! D8 D(2,1,5,16) 0.0018 estimate D2E/DX2 ! ! D9 D(8,1,5,7) 0.0014 estimate D2E/DX2 ! ! D10 D(8,1,5,16) -179.9982 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D14 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(9,2,3,11) 60.0 estimate D2E/DX2 ! ! D16 D(9,2,3,12) 180.0 estimate D2E/DX2 ! ! D17 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D18 D(10,2,3,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,2,3,12) -60.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -150.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 30.0 estimate D2E/DX2 ! ! D22 D(11,3,4,6) 90.0 estimate D2E/DX2 ! ! D23 D(11,3,4,13) -90.0 estimate D2E/DX2 ! ! D24 D(12,3,4,6) -30.0 estimate D2E/DX2 ! ! D25 D(12,3,4,13) 150.0 estimate D2E/DX2 ! ! D26 D(3,4,6,14) 179.9993 estimate D2E/DX2 ! ! D27 D(3,4,6,15) 0.0019 estimate D2E/DX2 ! ! D28 D(13,4,6,14) -0.0007 estimate D2E/DX2 ! ! D29 D(13,4,6,15) -179.9981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176117 0.910671 -0.195205 2 6 0 -0.796207 1.427104 0.252841 3 6 0 0.253984 0.316951 0.062422 4 6 0 1.633895 0.833384 0.510468 5 6 0 -3.091721 1.773544 -0.698877 6 6 0 2.758962 0.355411 -0.074622 7 1 0 -4.050498 1.414728 -1.010160 8 1 0 -2.411969 -0.129432 -0.108835 9 1 0 -0.837585 1.705667 1.285116 10 1 0 -0.525738 2.278702 -0.335825 11 1 0 -0.016484 -0.534646 0.651088 12 1 0 0.295363 0.038389 -0.969852 13 1 0 1.704365 1.569589 1.283731 14 1 0 3.717731 0.714239 0.236675 15 1 0 2.688491 -0.380772 -0.847907 16 1 0 -2.855859 2.813643 -0.785273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 1.355200 2.509019 3.727598 4.967682 0.000000 6 C 4.967682 3.727598 2.509019 1.355200 6.052379 7 H 2.105120 3.490808 4.569914 5.912917 1.070000 8 H 1.070000 2.272510 2.708485 4.204707 2.105120 9 H 2.148263 1.070000 2.148263 2.732978 3.003658 10 H 2.148263 1.070000 2.148263 2.732978 2.640315 11 H 2.732978 2.148263 1.070000 2.148263 4.075197 12 H 2.732978 2.148263 1.070000 2.148263 3.815302 13 H 4.204707 2.708485 2.272510 1.070000 5.193724 14 H 5.912913 4.569909 3.490808 2.105120 6.954568 15 H 5.075259 4.077153 2.691159 2.105120 6.170425 16 H 2.105120 2.691159 4.077154 5.075259 1.070000 6 7 8 9 10 6 C 0.000000 7 H 6.954577 0.000000 8 H 5.193724 2.425200 0.000000 9 H 4.075197 3.959261 2.790944 0.000000 10 H 3.815302 3.691222 3.067328 1.747303 0.000000 11 H 3.003658 4.778396 2.545589 2.468846 3.024610 12 H 2.640315 4.558776 2.845902 3.024610 2.468846 13 H 2.105120 6.197125 4.665845 2.545589 2.845902 14 H 1.070000 7.898776 6.197126 4.778395 4.558764 15 H 1.070000 6.975967 5.159854 4.619115 4.203129 16 H 6.170425 1.853294 3.052261 3.096377 2.432618 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 2.790944 3.067328 0.000000 14 H 3.959269 3.691217 2.425200 0.000000 15 H 3.096378 2.432618 3.052261 1.853294 0.000000 16 H 4.619115 4.203130 5.159854 6.975956 6.399064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903335 0.363799 0.204110 2 6 0 0.609191 -0.470941 0.204113 3 6 0 -0.609191 0.470943 0.204111 4 6 0 -1.903335 -0.363797 0.204114 5 6 0 3.023686 -0.123052 -0.382708 6 6 0 -3.023687 0.123051 -0.382706 7 1 0 3.922871 0.456919 -0.382691 8 1 0 1.917938 1.328174 0.667431 9 1 0 0.582871 -1.088143 1.077766 10 1 0 0.582870 -1.088147 -0.669537 11 1 0 -0.582870 1.088149 1.077761 12 1 0 -0.582871 1.088145 -0.669542 13 1 0 -1.917938 -1.328170 0.667440 14 1 0 -3.922863 -0.456935 -0.382713 15 1 0 -3.009076 1.087411 -0.846058 16 1 0 3.009076 -1.087416 -0.846055 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999401 1.3136140 1.2848892 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 211.0228572127 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) = -231.680423552 A.U. after 11 cycles Convg = 0.7529D-08 -V/T = 2.0024 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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29460 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35653 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279350 0.277475 -0.079922 0.004623 0.540279 -0.000070 2 C 0.277475 5.451894 0.235494 -0.079922 -0.085221 0.002988 3 C -0.079922 0.235494 5.451894 0.277474 0.002988 -0.085221 4 C 0.004623 -0.079922 0.277474 5.279350 -0.000070 0.540279 5 C 0.540279 -0.085221 0.002988 -0.000070 5.213507 0.000000 6 C -0.000070 0.002988 -0.085221 0.540279 0.000000 5.213507 7 H -0.051098 0.002660 -0.000073 0.000000 0.393695 0.000000 8 H 0.398170 -0.032732 -0.002079 0.000011 -0.038747 -0.000001 9 H -0.046700 0.385056 -0.047788 -0.000954 -0.001315 0.000064 10 H -0.044267 0.390348 -0.043420 0.000212 -0.000123 0.000156 11 H -0.000954 -0.047788 0.385056 -0.046700 0.000064 -0.001315 12 H 0.000212 -0.043420 0.390348 -0.044267 0.000156 -0.000123 13 H 0.000011 -0.002079 -0.032732 0.398170 -0.000001 -0.038747 14 H 0.000000 -0.000073 0.002660 -0.051098 0.000000 0.393695 15 H 0.000000 0.000022 -0.001515 -0.054058 0.000000 0.400240 16 H -0.054058 -0.001515 0.000022 0.000000 0.400240 0.000000 7 8 9 10 11 12 1 C -0.051098 0.398170 -0.046700 -0.044267 -0.000954 0.000212 2 C 0.002660 -0.032732 0.385056 0.390348 -0.047788 -0.043420 3 C -0.000073 -0.002079 -0.047788 -0.043420 0.385056 0.390348 4 C 0.000000 0.000011 -0.000954 0.000212 -0.046700 -0.044267 5 C 0.393695 -0.038747 -0.001315 -0.000123 0.000064 0.000156 6 C 0.000000 -0.000001 0.000064 0.000156 -0.001315 -0.000123 7 H 0.465166 -0.001298 -0.000060 0.000062 0.000001 -0.000003 8 H -0.001298 0.446715 0.001077 0.001708 0.001798 0.000480 9 H -0.000060 0.001077 0.500973 -0.022764 -0.001736 0.003161 10 H 0.000062 0.001708 -0.022764 0.482024 0.003161 -0.001327 11 H 0.000001 0.001798 -0.001736 0.003161 0.500974 -0.022764 12 H -0.000003 0.000480 0.003161 -0.001327 -0.022764 0.482024 13 H 0.000000 0.000002 0.001798 0.000480 0.001077 0.001708 14 H 0.000000 0.000000 0.000001 -0.000003 -0.000060 0.000062 15 H 0.000000 0.000000 0.000001 0.000007 0.000265 0.001594 16 H -0.018942 0.001977 0.000265 0.001594 0.000001 0.000007 13 14 15 16 1 C 0.000011 0.000000 0.000000 -0.054058 2 C -0.002079 -0.000073 0.000022 -0.001515 3 C -0.032732 0.002660 -0.001515 0.000022 4 C 0.398170 -0.051098 -0.054058 0.000000 5 C -0.000001 0.000000 0.000000 0.400240 6 C -0.038747 0.393695 0.400240 0.000000 7 H 0.000000 0.000000 0.000000 -0.018942 8 H 0.000002 0.000000 0.000000 0.001977 9 H 0.001798 0.000001 0.000001 0.000265 10 H 0.000480 -0.000003 0.000007 0.001594 11 H 0.001077 -0.000060 0.000265 0.000001 12 H 0.001708 0.000062 0.001594 0.000007 13 H 0.446715 -0.001298 0.001977 0.000000 14 H -0.001298 0.465166 -0.018942 0.000000 15 H 0.001977 -0.018942 0.462601 0.000000 16 H 0.000000 0.000000 0.000000 0.462601 Mulliken atomic charges: 1 1 C -0.223050 2 C -0.453186 3 C -0.453186 4 C -0.223050 5 C -0.425453 6 C -0.425453 7 H 0.209889 8 H 0.222919 9 H 0.228921 10 H 0.232151 11 H 0.228921 12 H 0.232151 13 H 0.222919 14 H 0.209889 15 H 0.207808 16 H 0.207808 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000132 2 C 0.007887 3 C 0.007886 4 C -0.000132 5 C -0.007755 6 C -0.007755 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): = 941.9852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5341 YY= -37.1809 ZZ= -40.8260 XY= 0.7803 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6457 XY= 0.7803 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0000 ZZZ= 1.4850 XYY= 0.0000 XXY= -0.0002 XXZ= -6.7505 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4800 YYYY= -105.2096 ZZZZ= -82.5188 XXXY= 23.1757 XXXZ= 0.0016 YYYX= 0.7672 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -196.3030 XXZZ= -218.3427 YYZZ= -28.2538 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -3.3465 N-N= 2.110228572127D+02 E-N=-9.601092286592D+02 KE= 2.311245365525D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023254127 0.053982645 -0.016233674 2 6 -0.017747344 -0.030784203 -0.011086023 3 6 0.016684128 0.028829655 0.016613583 4 6 0.033467616 -0.035215375 -0.036853928 5 6 0.031163412 -0.040706521 0.018315944 6 6 -0.040008477 0.024455690 0.027656809 7 1 -0.003477847 0.004352086 -0.001690814 8 1 0.002598064 -0.003356329 0.002728569 9 1 0.000305650 0.003457013 0.010714262 10 1 0.001313097 0.008435047 -0.003352590 11 1 -0.003429513 -0.009196997 0.005522224 12 1 0.000868158 -0.004426872 -0.007985118 13 1 -0.003728997 0.001278615 0.003149375 14 1 0.004325746 -0.002795529 -0.002714660 15 1 0.004590977 -0.001095750 -0.002283403 16 1 -0.003670544 0.002786822 -0.002500555 ------------------------------------------------------------------- Cartesian Forces: Max 0.053982645 RMS 0.018669715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847553 RMS 0.009129287 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52240299D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859328 RMS(Int)= 0.00198775 Iteration 2 RMS(Cart)= 0.00257146 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R2 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R3 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R4 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R11 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A2 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A3 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A4 1.91063 0.01149 0.00000 0.05506 0.05488 1.96552 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A9 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A10 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A13 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A16 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A17 2.09440 -0.01190 0.00000 -0.05647 -0.05647 2.03793 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D2 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D3 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D4 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D5 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D6 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D7 -3.14157 0.00038 0.00000 0.00977 0.00980 -3.13177 D8 0.00003 0.00053 0.00000 0.01342 0.01345 0.01348 D9 0.00002 0.00027 0.00000 0.00581 0.00578 0.00580 D10 -3.14156 0.00043 0.00000 0.00945 0.00942 -3.13214 D11 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D14 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D15 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D16 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D17 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D18 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D19 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D20 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D21 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D22 1.57080 -0.00090 0.00000 0.02531 0.02536 1.59616 D23 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D24 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D25 2.61799 0.00257 0.00000 0.06462 0.06448 2.68247 D26 3.14158 0.00038 0.00000 0.00981 0.00984 -3.13176 D27 0.00003 0.00053 0.00000 0.01341 0.01344 0.01347 D28 -0.00001 0.00027 0.00000 0.00584 0.00581 0.00580 D29 -3.14156 0.00043 0.00000 0.00944 0.00941 -3.13215 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.166702 0.001800 NO RMS Displacement 0.048371 0.001200 NO Predicted change in Energy=-8.187747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197325 0.965389 -0.184198 2 6 0 -0.809725 1.423223 0.249919 3 6 0 0.267155 0.320196 0.067152 4 6 0 1.656513 0.781263 0.492128 5 6 0 -3.100215 1.763212 -0.709252 6 6 0 2.769141 0.368847 -0.073014 7 1 0 -4.068957 1.399352 -0.992680 8 1 0 -2.431011 -0.072941 -0.040384 9 1 0 -0.843544 1.712737 1.295373 10 1 0 -0.533239 2.289553 -0.336641 11 1 0 -0.013471 -0.547133 0.656156 12 1 0 0.303924 0.029494 -0.974561 13 1 0 1.706143 1.481374 1.305024 14 1 0 3.727428 0.713491 0.264764 15 1 0 2.747457 -0.323484 -0.892318 16 1 0 -2.889659 2.802602 -0.871684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524304 0.000000 3 C 2.559905 1.552335 0.000000 4 C 3.917063 2.559904 1.524304 0.000000 5 C 1.314311 2.506381 3.744900 5.003398 0.000000 6 C 5.003399 3.744900 2.506381 1.314311 6.066167 7 H 2.084460 3.488154 4.592351 5.947075 1.072934 8 H 1.073974 2.225163 2.728776 4.209642 2.065592 9 H 2.140183 1.085328 2.163643 2.786240 3.018879 10 H 2.132095 1.082139 2.163804 2.785106 2.646741 11 H 2.786240 2.163643 1.085328 2.140184 4.090234 12 H 2.785107 2.163804 1.082139 2.132095 3.829403 13 H 4.209642 2.728776 2.225163 1.073974 5.218986 14 H 5.947076 4.592352 3.488154 2.084460 6.976197 15 H 5.158827 4.124226 2.736203 2.080220 6.211528 16 H 2.080220 2.736202 4.124224 5.158824 1.072870 6 7 8 9 10 6 C 0.000000 7 H 6.976196 0.000000 8 H 5.218987 2.399454 0.000000 9 H 4.090234 3.966949 2.737324 0.000000 10 H 3.829403 3.704612 3.044780 1.758544 0.000000 11 H 3.018880 4.791078 2.560181 2.490910 3.050015 12 H 2.646741 4.582459 2.891894 3.050015 2.493121 13 H 2.065592 6.215943 4.619747 2.560181 2.891894 14 H 1.072934 7.926865 6.215944 4.791078 4.582460 15 H 1.072870 7.031482 5.254056 4.671989 4.230805 16 H 6.211525 1.836980 3.028227 3.173409 2.470263 11 12 13 14 15 11 H 0.000000 12 H 1.758544 0.000000 13 H 2.737324 3.044780 0.000000 14 H 3.966949 3.704613 2.399454 0.000000 15 H 3.173408 2.470266 3.028227 1.836980 0.000000 16 H 4.671988 4.230802 5.254055 7.031481 6.445922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932579 0.317781 0.201834 2 6 0 0.623219 -0.462638 0.206761 3 6 0 -0.623219 0.462639 0.206760 4 6 0 -1.932579 -0.317781 0.201833 5 6 0 3.031429 -0.100164 -0.385757 6 6 0 -3.031429 0.100162 -0.385758 7 1 0 3.934436 0.478550 -0.356466 8 1 0 1.936043 1.259863 0.717478 9 1 0 0.591911 -1.095808 1.087699 10 1 0 0.595455 -1.095148 -0.670841 11 1 0 -0.591911 1.095812 1.087696 12 1 0 -0.595455 1.095146 -0.670844 13 1 0 -1.936043 -1.259861 0.717481 14 1 0 -3.934436 -0.478550 -0.356462 15 1 0 -3.052856 1.033227 -0.914890 16 1 0 3.052853 -1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799708 1.2947863 1.2732410 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 211.3482991411 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) = -231.688587666 A.U. after 11 cycles Convg = 0.4364D-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 0.006363962 0.000895483 0.001279276 2 6 -0.002482570 -0.005780533 -0.003333591 3 6 0.002751506 0.006275120 0.001935101 4 6 -0.006277342 -0.000736631 -0.001729294 5 6 0.000732344 -0.001435304 -0.000606991 6 6 -0.000652727 0.001580985 0.000193580 7 1 -0.000692107 0.002043422 -0.000344079 8 1 0.000664184 -0.001930047 0.002193474 9 1 0.000880491 0.000452300 0.000926089 10 1 0.001394972 0.002370344 0.001606817 11 1 -0.001077909 -0.000815379 0.000101149 12 1 -0.001560710 -0.002674915 -0.000745455 13 1 -0.001574162 0.000258166 0.002536175 14 1 0.001001128 -0.001475309 -0.001262500 15 1 0.002955217 -0.000632517 -0.001252879 16 1 -0.002426277 0.001604816 -0.001496872 ------------------------------------------------------------------- Cartesian Forces: Max 0.006363962 RMS 0.002354344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004871705 RMS 0.001852894 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.607711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57018508D-03. Quartic linear search produced a step of 0.05576. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.09427025 RMS(Int)= 0.00449440 Iteration 2 RMS(Cart)= 0.00590567 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R2 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R3 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R4 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R5 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R6 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R7 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R8 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R9 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R10 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R11 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R12 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R13 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R14 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R15 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 A1 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A2 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A3 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A4 1.96552 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A5 1.90296 0.00105 -0.00043 0.00241 0.00195 1.90491 A6 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A7 1.90136 0.00075 -0.00052 -0.00207 -0.00260 1.89875 A8 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A9 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A10 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A11 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A12 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A13 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A14 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A15 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A16 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A17 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A18 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A19 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A20 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A21 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A22 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A23 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A24 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 D1 -2.57448 0.00054 0.00243 0.10964 0.11209 -2.46239 D2 1.59616 0.00095 0.00141 0.11635 0.11779 1.71395 D3 -0.46305 0.00058 0.00338 0.11787 0.12126 -0.34178 D4 0.57104 0.00076 0.00265 0.12139 0.12401 0.69505 D5 -1.54151 0.00117 0.00163 0.12810 0.12971 -1.41180 D6 2.68247 0.00080 0.00360 0.12961 0.13318 2.81565 D7 -3.13177 0.00043 0.00055 0.01438 0.01496 -3.11680 D8 0.01348 0.00028 0.00075 0.01031 0.01110 0.02458 D9 0.00580 0.00019 0.00032 0.00230 0.00258 0.00839 D10 -3.13214 0.00005 0.00053 -0.00176 -0.00128 -3.13342 D11 3.13459 0.00093 -0.00039 0.02107 0.02067 -3.12793 D12 -1.03513 0.00070 0.00067 0.01693 0.01760 -1.01753 D13 1.02867 -0.00017 -0.00103 0.00439 0.00335 1.03203 D14 -1.03513 0.00070 0.00067 0.01693 0.01760 -1.01753 D15 1.07833 0.00046 0.00174 0.01278 0.01452 1.09286 D16 -3.14105 -0.00040 0.00003 0.00025 0.00028 -3.14077 D17 1.02867 -0.00017 -0.00103 0.00439 0.00335 1.03203 D18 -3.14105 -0.00040 0.00003 0.00025 0.00028 -3.14077 D19 -1.07724 -0.00127 -0.00168 -0.01229 -0.01396 -1.09120 D20 -2.57448 0.00054 0.00243 0.10964 0.11210 -2.46238 D21 0.57104 0.00076 0.00265 0.12139 0.12400 0.69505 D22 1.59616 0.00095 0.00141 0.11635 0.11780 1.71395 D23 -1.54151 0.00117 0.00163 0.12809 0.12970 -1.41180 D24 -0.46305 0.00058 0.00338 0.11787 0.12127 -0.34178 D25 2.68247 0.00080 0.00360 0.12961 0.13317 2.81565 D26 -3.13176 0.00043 0.00055 0.01437 0.01496 -3.11681 D27 0.01347 0.00028 0.00075 0.01032 0.01111 0.02458 D28 0.00580 0.00019 0.00032 0.00230 0.00258 0.00839 D29 -3.13215 0.00005 0.00052 -0.00175 -0.00126 -3.13341 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.344126 0.001800 NO RMS Displacement 0.094474 0.001200 NO Predicted change in Energy=-1.512829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191178 0.984534 -0.138141 2 6 0 -0.800296 1.424320 0.274584 3 6 0 0.250288 0.305428 0.081151 4 6 0 1.637748 0.738928 0.511662 5 6 0 -3.059027 1.746309 -0.765702 6 6 0 2.747291 0.421281 -0.117077 7 1 0 -4.041064 1.393348 -1.016182 8 1 0 -2.462260 -0.022744 0.127998 9 1 0 -0.814276 1.714345 1.322696 10 1 0 -0.508213 2.292699 -0.305912 11 1 0 -0.049735 -0.561595 0.665193 12 1 0 0.270686 0.011253 -0.962599 13 1 0 1.685519 1.335862 1.406263 14 1 0 3.708390 0.735772 0.242230 15 1 0 2.738218 -0.166465 -1.016593 16 1 0 -2.821477 2.753898 -1.053788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516017 0.000000 3 C 2.543625 1.546953 0.000000 4 C 3.891432 2.543625 1.516017 0.000000 5 C 1.314266 2.507536 3.707407 4.970530 0.000000 6 C 4.970530 3.707406 2.507536 1.314266 5.990805 7 H 2.088100 3.488497 4.561076 5.917050 1.073181 8 H 1.076533 2.208530 2.732729 4.187768 2.069874 9 H 2.136008 1.087588 2.158652 2.760731 3.066160 10 H 2.138179 1.084606 2.162033 2.772685 2.648887 11 H 2.760732 2.158652 1.087588 2.136008 4.053360 12 H 2.772685 2.162033 1.084605 2.138179 3.759811 13 H 4.187768 2.732728 2.208530 1.076533 5.234178 14 H 5.917049 4.561074 3.488497 2.088100 6.916289 15 H 5.137647 4.088865 2.759986 2.089577 6.109804 16 H 2.089577 2.759985 4.088866 5.137648 1.074550 6 7 8 9 10 6 C 0.000000 7 H 6.916290 0.000000 8 H 5.234179 2.409790 0.000000 9 H 4.053359 3.998193 2.675936 0.000000 10 H 3.759810 3.714074 3.060694 1.755144 0.000000 11 H 3.066161 4.751793 2.529667 2.489325 3.049629 12 H 2.648886 4.528162 2.942712 3.049629 2.498583 13 H 2.069874 6.218143 4.547949 2.529666 2.942710 14 H 1.073181 7.878454 6.218144 4.751792 4.528159 15 H 1.074550 6.956413 5.326886 4.650799 4.134231 16 H 6.109804 1.827539 3.038979 3.279817 2.474512 11 12 13 14 15 11 H 0.000000 12 H 1.755144 0.000000 13 H 2.675936 3.060694 0.000000 14 H 3.998195 3.714074 2.409790 0.000000 15 H 3.279819 2.474512 3.038979 1.827539 0.000000 16 H 4.650800 4.134234 5.326884 6.956411 6.280136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926110 0.275521 0.236746 2 6 0 0.609575 -0.476112 0.227163 3 6 0 -0.609576 0.476114 0.227160 4 6 0 -1.926110 -0.275519 0.236749 5 6 0 2.994280 -0.082003 -0.440370 6 6 0 -2.994280 0.081999 -0.440371 7 1 0 3.910676 0.473422 -0.381716 8 1 0 1.961219 1.150908 0.862357 9 1 0 0.556326 -1.113408 1.106860 10 1 0 0.563902 -1.114786 -0.648267 11 1 0 -0.556326 1.113416 1.106853 12 1 0 -0.563903 1.114782 -0.648275 13 1 0 -1.961218 -1.150902 0.862364 14 1 0 -3.910675 -0.473427 -0.381715 15 1 0 -2.994464 0.945095 -1.080466 16 1 0 2.994464 -0.945105 -1.080458 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7691561 1.3101219 1.3011823 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 211.8816088820 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) = -231.690286312 A.U. after 12 cycles Convg = 0.3000D-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 0.003409884 -0.000715499 0.002197219 2 6 -0.001120037 -0.000270813 -0.001983382 3 6 0.001673747 0.001288244 -0.000894681 4 6 -0.004004011 -0.000375989 0.000890710 5 6 -0.000714975 0.000593374 -0.001737572 6 6 0.001314246 0.000508027 -0.001377550 7 1 -0.000116278 0.000380218 -0.000424546 8 1 -0.000200648 -0.000037687 0.001202364 9 1 0.000254300 -0.000323701 0.000004851 10 1 0.000090546 0.000563262 0.001288055 11 1 -0.000277610 0.000280878 0.000116248 12 1 -0.000445359 -0.001215264 0.000556217 13 1 -0.000214661 -0.000725647 0.000956591 14 1 0.000293971 -0.000053800 -0.000498972 15 1 0.000664378 -0.000025688 -0.000052905 16 1 -0.000607494 0.000130087 -0.000242647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004011 RMS 0.001127976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002738046 RMS 0.000774405 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.12D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00237 0.00237 0.01256 0.01312 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.03999 Eigenvalues --- 0.04018 0.05330 0.05347 0.09131 0.09269 Eigenvalues --- 0.12695 0.12722 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16522 0.21059 0.21980 Eigenvalues --- 0.22000 0.23533 0.27413 0.28519 0.30571 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37948 Eigenvalues --- 0.53930 0.599021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30976752D-03. Quartic linear search produced a step of 1.35457. Iteration 1 RMS(Cart)= 0.15696071 RMS(Int)= 0.04985812 Iteration 2 RMS(Cart)= 0.09204842 RMS(Int)= 0.00397968 Iteration 3 RMS(Cart)= 0.00588715 RMS(Int)= 0.00003442 Iteration 4 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003329 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R2 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R3 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R4 2.92332 -0.00041 -0.01378 0.01019 -0.00359 2.91973 R5 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R6 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R7 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R8 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R9 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R10 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R11 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R12 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R13 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R14 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R15 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 A1 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A2 2.02100 -0.00064 -0.02293 0.00744 -0.01559 2.00542 A3 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A4 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A5 1.90491 0.00025 0.00264 -0.00342 -0.00082 1.90408 A6 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A7 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A8 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A9 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A10 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A11 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A12 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A13 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A14 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A15 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A16 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A17 2.02100 -0.00064 -0.02293 0.00744 -0.01559 2.00542 A18 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A19 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A20 2.12414 0.00054 0.01870 -0.00741 0.01127 2.13542 A21 2.03545 -0.00081 -0.02685 0.00881 -0.01806 2.01740 A22 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A23 2.12414 0.00054 0.01870 -0.00741 0.01127 2.13542 A24 2.03545 -0.00081 -0.02685 0.00881 -0.01806 2.01740 D1 -2.46239 0.00081 0.15184 0.16558 0.31741 -2.14497 D2 1.71395 0.00087 0.15956 0.16298 0.32254 2.03649 D3 -0.34178 0.00082 0.16426 0.16437 0.32863 -0.01316 D4 0.69505 0.00064 0.16798 0.12607 0.29405 0.98910 D5 -1.41180 0.00070 0.17570 0.12347 0.29917 -1.11263 D6 2.81565 0.00065 0.18040 0.12486 0.30526 3.12091 D7 -3.11680 -0.00026 0.02027 -0.04314 -0.02288 -3.13969 D8 0.02458 -0.00012 0.01504 -0.02802 -0.01299 0.01159 D9 0.00839 -0.00009 0.00350 -0.00213 0.00137 0.00976 D10 -3.13342 0.00005 -0.00173 0.01299 0.01127 -3.12214 D11 -3.12793 0.00044 0.02800 0.00568 0.03366 -3.09427 D12 -1.01753 0.00025 0.02384 0.00416 0.02799 -0.98954 D13 1.03203 0.00003 0.00454 0.00923 0.01376 1.04579 D14 -1.01753 0.00025 0.02384 0.00416 0.02799 -0.98954 D15 1.09286 0.00006 0.01967 0.00265 0.02233 1.11519 D16 -3.14077 -0.00016 0.00038 0.00771 0.00810 -3.13267 D17 1.03203 0.00003 0.00454 0.00923 0.01376 1.04579 D18 -3.14077 -0.00016 0.00038 0.00771 0.00810 -3.13267 D19 -1.09120 -0.00037 -0.01891 0.01277 -0.00613 -1.09734 D20 -2.46238 0.00081 0.15185 0.16557 0.31741 -2.14498 D21 0.69505 0.00064 0.16797 0.12608 0.29406 0.98910 D22 1.71395 0.00087 0.15957 0.16297 0.32253 2.03648 D23 -1.41180 0.00070 0.17569 0.12348 0.29918 -1.11262 D24 -0.34178 0.00082 0.16426 0.16436 0.32862 -0.01316 D25 2.81565 0.00065 0.18039 0.12487 0.30527 3.12092 D26 -3.11681 -0.00026 0.02026 -0.04312 -0.02287 -3.13967 D27 0.02458 -0.00012 0.01505 -0.02802 -0.01299 0.01159 D28 0.00839 -0.00009 0.00350 -0.00213 0.00138 0.00976 D29 -3.13341 0.00005 -0.00171 0.01296 0.01126 -3.12216 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.832186 0.001800 NO RMS Displacement 0.242760 0.001200 NO Predicted change in Energy=-2.325396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188673 1.055262 -0.018455 2 6 0 -0.777801 1.429319 0.349580 3 6 0 0.204977 0.258511 0.124746 4 6 0 1.604050 0.610887 0.554110 5 6 0 -2.938809 1.683061 -0.899172 6 6 0 2.671522 0.566211 -0.214659 7 1 0 -3.941986 1.370136 -1.119542 8 1 0 -2.579374 0.192852 0.498251 9 1 0 -0.747651 1.716158 1.399883 10 1 0 -0.450126 2.290250 -0.224904 11 1 0 -0.137461 -0.602181 0.697693 12 1 0 0.189186 -0.029309 -0.921923 13 1 0 1.697811 0.927640 1.580881 14 1 0 3.647134 0.828469 0.149005 15 1 0 2.624296 0.273909 -1.248465 16 1 0 -2.586483 2.536001 -1.451246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505300 0.000000 3 C 2.526832 1.545055 0.000000 4 C 3.861353 2.526832 1.505300 0.000000 5 C 1.316244 2.508729 3.600158 4.888676 0.000000 6 C 4.888677 3.600160 2.508729 1.316244 5.761226 7 H 2.094193 3.489110 4.470041 5.842609 1.073708 8 H 1.078602 2.190118 2.810058 4.204629 2.074296 9 H 2.127207 1.089184 2.158289 2.732665 3.176148 10 H 2.142513 1.085636 2.163187 2.765278 2.648935 11 H 2.732664 2.158289 1.089184 2.127207 3.952196 12 H 2.765278 2.163187 1.085636 2.142513 3.566101 13 H 4.204631 2.810060 2.190118 1.078602 5.312209 14 H 5.842612 4.470045 3.489110 2.094193 6.723365 15 H 5.028728 3.932300 2.781915 2.098507 5.749421 16 H 2.098507 2.781915 3.932297 5.028726 1.075372 6 7 8 9 10 6 C 0.000000 7 H 6.723362 0.000000 8 H 5.312207 2.420736 0.000000 9 H 3.952198 4.083014 2.547274 0.000000 10 H 3.566104 3.720225 3.075017 1.748724 0.000000 11 H 3.176147 4.654759 2.575809 2.498019 3.052065 12 H 2.648935 4.366243 3.119483 3.052065 2.504977 13 H 2.074296 6.268604 4.472841 2.575812 3.119487 14 H 1.073708 7.713453 6.268603 4.654764 4.366251 15 H 1.075372 6.658408 5.489605 4.523699 3.816461 16 H 5.749420 1.818421 3.048103 3.490327 2.475547 11 12 13 14 15 11 H 0.000000 12 H 1.748724 0.000000 13 H 2.547272 3.075017 0.000000 14 H 4.083011 3.720225 2.420736 0.000000 15 H 3.490324 2.475547 3.048104 1.818421 0.000000 16 H 4.523697 3.816456 5.489608 6.658412 5.684223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925196 -0.318314 0.145377 2 6 0 0.573924 -0.285262 -0.517117 3 6 0 -0.573923 -0.285256 0.517118 4 6 0 -1.925195 -0.318314 -0.145375 5 6 0 2.880491 0.570722 -0.026448 6 6 0 -2.880491 0.570722 0.026444 7 1 0 3.827544 0.493494 0.473528 8 1 0 2.083228 -1.150209 0.813477 9 1 0 0.469496 -1.160160 -1.157405 10 1 0 0.484123 0.588501 -1.155146 11 1 0 -0.469496 -1.160148 1.157415 12 1 0 -0.484121 0.588513 1.155138 13 1 0 -2.083231 -1.150219 -0.813462 14 1 0 -3.827549 0.493484 -0.473523 15 1 0 -2.762440 1.425478 0.668224 16 1 0 2.762438 1.425474 -0.668233 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3421383 1.3823854 1.3533231 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 212.9158688489 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) = -231.692240417 A.U. after 13 cycles Convg = 0.8441D-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 -0.002072564 -0.001831668 0.000007379 2 6 0.000882745 0.005287554 0.001196141 3 6 -0.000603734 -0.004774279 -0.002647153 4 6 0.001723799 0.001189729 0.001806387 5 6 0.000004951 0.000167969 -0.001935726 6 6 0.000656149 0.001045780 -0.001499660 7 1 0.000243213 -0.000852689 0.000701418 8 1 -0.000730805 0.001275693 -0.000213921 9 1 0.000236204 -0.000933253 -0.000649588 10 1 -0.000592690 -0.001201144 -0.000172644 11 1 -0.000115226 0.001155415 0.000021212 12 1 0.000471495 0.000978464 0.000802606 13 1 0.000904332 -0.000956256 -0.000688635 14 1 -0.000559881 0.000271390 0.000944036 15 1 -0.001320048 -0.000783680 0.000821472 16 1 0.000872059 -0.000039027 0.001506675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287554 RMS 0.001461747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219511 RMS 0.000823058 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.40D-01 RLast= 1.08D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00172 0.00237 0.00238 0.01266 0.01335 Eigenvalues --- 0.02681 0.02682 0.02728 0.02752 0.04004 Eigenvalues --- 0.04070 0.05332 0.05427 0.09078 0.09237 Eigenvalues --- 0.12696 0.12698 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17160 0.21600 0.21939 Eigenvalues --- 0.22000 0.23378 0.27626 0.28519 0.30998 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38176 Eigenvalues --- 0.53930 0.604121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26971756D-04. Quartic linear search produced a step of 0.14738. Iteration 1 RMS(Cart)= 0.07358149 RMS(Int)= 0.00271947 Iteration 2 RMS(Cart)= 0.00368493 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00002831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84460 0.00188 -0.00298 0.00690 0.00392 2.84852 R2 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R3 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R4 2.91973 0.00222 -0.00053 0.00595 0.00542 2.92516 R5 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R6 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R7 2.84460 0.00188 -0.00298 0.00690 0.00392 2.84852 R8 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R9 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R10 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R11 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R12 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R13 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R14 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R15 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 A1 2.18858 -0.00161 0.00208 -0.00787 -0.00581 2.18277 A2 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A3 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A4 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94640 A5 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A6 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A7 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A8 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A9 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A10 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A11 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A12 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A13 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A14 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A15 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A16 2.18858 -0.00161 0.00208 -0.00787 -0.00581 2.18277 A17 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A18 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A19 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A20 2.13542 -0.00124 0.00166 -0.00679 -0.00522 2.13020 A21 2.01740 0.00176 -0.00266 0.01031 0.00757 2.02497 A22 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A23 2.13542 -0.00124 0.00166 -0.00679 -0.00522 2.13020 A24 2.01740 0.00176 -0.00266 0.01031 0.00757 2.02497 D1 -2.14497 0.00033 0.04678 0.04927 0.09603 -2.04894 D2 2.03649 0.00048 0.04754 0.04907 0.09660 2.13309 D3 -0.01316 -0.00016 0.04843 0.03771 0.08613 0.07297 D4 0.98910 0.00036 0.04334 0.06117 0.10452 1.09361 D5 -1.11263 0.00052 0.04409 0.06097 0.10508 -1.00754 D6 3.12091 -0.00012 0.04499 0.04961 0.09461 -3.06767 D7 -3.13969 -0.00006 -0.00337 0.00758 0.00419 -3.13549 D8 0.01159 -0.00063 -0.00191 -0.01869 -0.02062 -0.00902 D9 0.00976 -0.00011 0.00020 -0.00488 -0.00466 0.00510 D10 -3.12214 -0.00067 0.00166 -0.03115 -0.02947 3.13157 D11 -3.09427 -0.00039 0.00496 0.00647 0.01144 -3.08283 D12 -0.98954 -0.00023 0.00413 0.01067 0.01481 -0.97473 D13 1.04579 0.00011 0.00203 0.01732 0.01935 1.06514 D14 -0.98954 -0.00023 0.00413 0.01067 0.01481 -0.97473 D15 1.11519 -0.00006 0.00329 0.01488 0.01818 1.13336 D16 -3.13267 0.00027 0.00119 0.02153 0.02271 -3.10995 D17 1.04579 0.00011 0.00203 0.01732 0.01935 1.06514 D18 -3.13267 0.00027 0.00119 0.02153 0.02271 -3.10995 D19 -1.09734 0.00061 -0.00090 0.02817 0.02725 -1.07009 D20 -2.14498 0.00033 0.04678 0.04928 0.09604 -2.04893 D21 0.98910 0.00036 0.04334 0.06115 0.10450 1.09360 D22 2.03648 0.00048 0.04753 0.04908 0.09661 2.13309 D23 -1.11262 0.00052 0.04409 0.06095 0.10506 -1.00756 D24 -0.01316 -0.00016 0.04843 0.03772 0.08614 0.07297 D25 3.12092 -0.00012 0.04499 0.04959 0.09459 -3.06768 D26 -3.13967 -0.00006 -0.00337 0.00755 0.00416 -3.13551 D27 0.01159 -0.00063 -0.00191 -0.01868 -0.02062 -0.00902 D28 0.00976 -0.00011 0.00020 -0.00488 -0.00466 0.00510 D29 -3.12216 -0.00067 0.00166 -0.03112 -0.02944 3.13159 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.263565 0.001800 NO RMS Displacement 0.073400 0.001200 NO Predicted change in Energy=-2.960654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189992 1.076064 0.011596 2 6 0 -0.769671 1.434467 0.367140 3 6 0 0.192154 0.244728 0.131586 4 6 0 1.597770 0.576109 0.563565 5 6 0 -2.899865 1.650187 -0.935679 6 6 0 2.643301 0.618783 -0.233876 7 1 0 -3.911839 1.357882 -1.142825 8 1 0 -2.626072 0.284988 0.599650 9 1 0 -0.720309 1.722212 1.415401 10 1 0 -0.434939 2.283838 -0.218174 11 1 0 -0.167491 -0.613182 0.696149 12 1 0 0.171992 -0.026606 -0.918195 13 1 0 1.718738 0.788167 1.613409 14 1 0 3.625178 0.855808 0.129686 15 1 0 2.568315 0.405366 -1.284771 16 1 0 -2.506656 2.448365 -1.538878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507374 0.000000 3 C 2.525894 1.547925 0.000000 4 C 3.860281 2.525894 1.507374 0.000000 5 C 1.315624 2.506312 3.560190 4.861080 0.000000 6 C 4.861079 3.560188 2.506312 1.315624 5.681814 7 H 2.092096 3.486987 4.439143 5.820544 1.073518 8 H 1.077856 2.195811 2.857114 4.234016 2.072671 9 H 2.132638 1.088157 2.159567 2.722622 3.206748 10 H 2.142831 1.084467 2.161839 2.767555 2.644275 11 H 2.722622 2.159568 1.088157 2.132637 3.905325 12 H 2.767555 2.161839 1.084467 2.142831 3.499749 13 H 4.234012 2.857109 2.195810 1.077856 5.345318 14 H 5.820538 4.439136 3.486987 2.092096 6.658996 15 H 4.977137 3.863937 2.770922 2.094626 5.618936 16 H 2.094626 2.770922 3.863941 4.977140 1.074966 6 7 8 9 10 6 C 0.000000 7 H 6.659002 0.000000 8 H 5.345322 2.416717 0.000000 9 H 3.905323 4.106473 2.522497 0.000000 10 H 3.499745 3.714997 3.076572 1.750836 0.000000 11 H 3.206749 4.613790 2.619282 2.505393 3.049629 12 H 2.644275 4.317978 3.198454 3.049629 2.489286 13 H 2.072671 6.294823 4.489796 2.619275 3.198445 14 H 1.073518 7.660156 6.294825 4.613782 4.317966 15 H 1.074966 6.551322 5.526951 4.454219 3.699435 16 H 5.618937 1.822238 3.044300 3.527903 2.462385 11 12 13 14 15 11 H 0.000000 12 H 1.750837 0.000000 13 H 2.522500 3.076573 0.000000 14 H 4.106477 3.714998 2.416717 0.000000 15 H 3.527906 2.462385 3.044300 1.822238 0.000000 16 H 4.454223 3.699443 5.526945 6.551315 5.476654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927280 -0.338648 -0.105033 2 6 0 -0.561878 -0.297449 0.532270 3 6 0 0.561879 -0.297454 -0.532270 4 6 0 1.927281 -0.338650 0.105033 5 6 0 -2.840905 0.601715 0.003933 6 6 0 2.840904 0.601715 -0.003937 7 1 0 -3.801363 0.517407 -0.468140 8 1 0 -2.137287 -1.221443 -0.686707 9 1 0 -0.435586 -1.166722 1.174532 10 1 0 -0.460930 0.583835 1.156144 11 1 0 0.435587 -1.166735 -1.174522 12 1 0 0.460932 0.583822 -1.156153 13 1 0 2.137283 -1.221433 0.686726 14 1 0 3.801356 0.517419 0.468152 15 1 0 2.675885 1.493235 -0.581442 16 1 0 -2.675887 1.493238 0.581434 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7480757 1.4092660 1.3694474 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 213.2160035156 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) = -231.692530384 A.U. after 13 cycles Convg = 0.2210D-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 -0.001090760 -0.000068263 0.001535747 2 6 0.000104367 0.002320924 0.000480956 3 6 0.000015001 -0.002102872 -0.001099684 4 6 0.000504543 -0.001006914 0.001509898 5 6 -0.000710692 0.001136935 -0.000571257 6 6 0.000987446 -0.000626590 -0.000868671 7 1 0.000248585 -0.000668311 -0.000084983 8 1 0.000121868 0.000080549 -0.000675621 9 1 -0.000153950 -0.000416642 -0.000525272 10 1 -0.000350093 -0.000545104 -0.000153391 11 1 0.000269025 0.000628577 -0.000074410 12 1 0.000314784 0.000480176 0.000337038 13 1 0.000119192 0.000361349 -0.000576466 14 1 -0.000282710 0.000604642 0.000263164 15 1 -0.000644715 0.000236610 0.000252107 16 1 0.000548108 -0.000415066 0.000250844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320924 RMS 0.000756869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931329 RMS 0.000443413 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.79D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00237 0.00238 0.01262 0.01488 Eigenvalues --- 0.02652 0.02681 0.02682 0.03450 0.04001 Eigenvalues --- 0.04057 0.05243 0.05355 0.09003 0.09182 Eigenvalues --- 0.12612 0.12649 0.15034 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16074 0.20451 0.21946 Eigenvalues --- 0.22000 0.23285 0.27376 0.28519 0.29946 Eigenvalues --- 0.36792 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37256 0.37622 Eigenvalues --- 0.53930 0.603231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82317346D-04. Quartic linear search produced a step of 0.13892. Iteration 1 RMS(Cart)= 0.04117772 RMS(Int)= 0.00073900 Iteration 2 RMS(Cart)= 0.00123464 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R2 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R3 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R4 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R5 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R6 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R7 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R8 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R9 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R10 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R11 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R12 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R13 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R14 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R15 2.03139 -0.00025 -0.00011 -0.00045 -0.00055 2.03084 A1 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A2 2.01201 0.00064 0.00092 0.00401 0.00479 2.01680 A3 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A4 1.94640 0.00027 -0.00082 -0.00202 -0.00285 1.94356 A5 1.91011 -0.00009 0.00084 0.00219 0.00302 1.91313 A6 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A7 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A8 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A9 1.87426 0.00026 0.00084 0.00454 0.00538 1.87964 A10 1.94641 0.00027 -0.00082 -0.00202 -0.00285 1.94356 A11 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A12 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A13 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A14 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A15 1.87426 0.00026 0.00084 0.00454 0.00538 1.87964 A16 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A17 2.01201 0.00064 0.00092 0.00400 0.00479 2.01680 A18 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A19 2.12792 -0.00013 -0.00033 -0.00109 -0.00150 2.12643 A20 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A21 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A22 2.12792 -0.00013 -0.00033 -0.00109 -0.00150 2.12643 A23 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A24 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 D1 -2.04894 0.00032 0.01334 0.04529 0.05864 -1.99030 D2 2.13309 0.00028 0.01342 0.04479 0.05823 2.19131 D3 0.07297 0.00018 0.01196 0.03923 0.05121 0.12418 D4 1.09361 -0.00013 0.01452 0.01394 0.02845 1.12206 D5 -1.00754 -0.00017 0.01460 0.01344 0.02804 -0.97951 D6 -3.06767 -0.00027 0.01314 0.00789 0.02102 -3.04664 D7 -3.13549 -0.00074 0.00058 -0.03378 -0.03318 3.11452 D8 -0.00902 0.00002 -0.00286 -0.00999 -0.01284 -0.02186 D9 0.00510 -0.00027 -0.00065 -0.00115 -0.00182 0.00328 D10 3.13157 0.00049 -0.00409 0.02263 0.01851 -3.13310 D11 -3.08283 -0.00017 0.00159 -0.00062 0.00098 -3.08185 D12 -0.97473 -0.00015 0.00206 0.00101 0.00308 -0.97166 D13 1.06514 0.00007 0.00269 0.00522 0.00791 1.07305 D14 -0.97473 -0.00015 0.00206 0.00101 0.00307 -0.97166 D15 1.13336 -0.00012 0.00253 0.00264 0.00517 1.13853 D16 -3.10995 0.00009 0.00316 0.00685 0.01001 -3.09995 D17 1.06514 0.00007 0.00269 0.00522 0.00791 1.07305 D18 -3.10995 0.00009 0.00316 0.00686 0.01001 -3.09995 D19 -1.07009 0.00030 0.00379 0.01107 0.01484 -1.05524 D20 -2.04893 0.00032 0.01334 0.04528 0.05863 -1.99030 D21 1.09360 -0.00013 0.01452 0.01397 0.02847 1.12208 D22 2.13309 0.00028 0.01342 0.04478 0.05822 2.19131 D23 -1.00756 -0.00017 0.01460 0.01347 0.02806 -0.97950 D24 0.07297 0.00018 0.01197 0.03922 0.05120 0.12417 D25 -3.06768 -0.00027 0.01314 0.00791 0.02105 -3.04663 D26 -3.13551 -0.00074 0.00058 -0.03374 -0.03314 3.11453 D27 -0.00902 0.00002 -0.00286 -0.00999 -0.01284 -0.02186 D28 0.00510 -0.00027 -0.00065 -0.00115 -0.00182 0.00328 D29 3.13159 0.00049 -0.00409 0.02259 0.01848 -3.13311 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.127352 0.001800 NO RMS Displacement 0.041112 0.001200 NO Predicted change in Energy=-9.699024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192063 1.095288 0.034617 2 6 0 -0.764523 1.437484 0.384973 3 6 0 0.181781 0.232120 0.140907 4 6 0 1.594335 0.546781 0.569153 5 6 0 -2.873384 1.639736 -0.951033 6 6 0 2.622367 0.639432 -0.247362 7 1 0 -3.880491 1.343381 -1.174558 8 1 0 -2.647431 0.328004 0.638011 9 1 0 -0.704219 1.723154 1.431907 10 1 0 -0.423008 2.278917 -0.206225 11 1 0 -0.187913 -0.622074 0.702152 12 1 0 0.156284 -0.028607 -0.910534 13 1 0 1.731075 0.728550 1.621974 14 1 0 3.604643 0.890143 0.105244 15 1 0 2.523111 0.472758 -1.304382 16 1 0 -2.449951 2.402107 -1.579061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509210 0.000000 3 C 2.528140 1.551761 0.000000 4 C 3.863082 2.528139 1.509211 0.000000 5 C 1.316104 2.504619 3.536630 4.844176 0.000000 6 C 4.844177 3.536631 2.504619 1.316104 5.630190 7 H 2.091518 3.485721 4.412188 5.800761 1.073338 8 H 1.077111 2.200071 2.874151 4.247962 2.072862 9 H 2.135489 1.086883 2.162142 2.722416 3.223452 10 H 2.142087 1.083586 2.162325 2.769690 2.639628 11 H 2.722416 2.162142 1.086883 2.135490 3.880794 12 H 2.769691 2.162325 1.083586 2.142087 3.458887 13 H 4.247965 2.874155 2.200071 1.077111 5.352726 14 H 5.800765 4.412192 3.485721 2.091518 6.606243 15 H 4.940985 3.820099 2.761991 2.092424 5.532527 16 H 2.092424 2.761991 3.820098 4.940983 1.074674 6 7 8 9 10 6 C 0.000000 7 H 6.606239 0.000000 8 H 5.352722 2.415954 0.000000 9 H 3.880795 4.126330 2.520474 0.000000 10 H 3.458888 3.710403 3.076825 1.752549 0.000000 11 H 3.223452 4.584778 2.637421 2.509822 3.048961 12 H 2.639628 4.271723 3.222729 3.048961 2.481189 13 H 2.072862 6.299864 4.505545 2.637426 3.222735 14 H 1.073338 7.607270 6.299862 4.584782 4.271730 15 H 1.074674 6.463820 5.525246 4.412078 3.625987 16 H 5.532527 1.825094 3.042418 3.546052 2.451194 11 12 13 14 15 11 H 0.000000 12 H 1.752549 0.000000 13 H 2.520471 3.076825 0.000000 14 H 4.126327 3.710402 2.415954 0.000000 15 H 3.546052 2.451194 3.042418 1.825094 0.000000 16 H 4.412076 3.625985 5.525251 6.463825 5.341272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929962 -0.350914 0.078095 2 6 0 0.554829 -0.308933 -0.542360 3 6 0 -0.554829 -0.308931 0.542360 4 6 0 -1.929961 -0.350913 -0.078096 5 6 0 2.815089 0.620414 0.005962 6 6 0 -2.815089 0.620414 -0.005963 7 1 0 3.772416 0.550843 0.486314 8 1 0 2.161543 -1.243575 0.634598 9 1 0 0.417229 -1.175707 -1.183520 10 1 0 0.446157 0.576412 -1.157593 11 1 0 -0.417229 -1.175703 1.183522 12 1 0 -0.446156 0.576415 1.157591 13 1 0 -2.161547 -1.243579 -0.634588 14 1 0 -3.772421 0.550837 -0.486305 15 1 0 -2.616849 1.528617 0.533288 16 1 0 2.616849 1.528616 -0.533290 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3380752 1.4267127 1.3807540 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 213.3652218033 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) = -231.692586853 A.U. after 13 cycles Convg = 0.2230D-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 0.000489414 -0.000589024 -0.000568470 2 6 -0.000413402 0.000512354 0.000469883 3 6 0.000291202 -0.000735789 0.000163774 4 6 -0.000338722 0.000864122 -0.000213299 5 6 0.000165788 -0.000303691 -0.000267131 6 6 -0.000102232 0.000419606 -0.000062667 7 1 -0.000162144 0.000282632 0.000165283 8 1 -0.000041148 0.000264001 0.000170270 9 1 0.000050564 0.000061667 -0.000035197 10 1 -0.000043161 0.000039724 0.000011626 11 1 -0.000028252 -0.000021030 -0.000079589 12 1 0.000041195 -0.000043291 -0.000001526 13 1 0.000012948 -0.000315071 -0.000024334 14 1 0.000130071 -0.000340923 0.000000841 15 1 0.000061457 -0.000207289 0.000095581 16 1 -0.000113578 0.000112004 0.000174954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864122 RMS 0.000292496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456630 RMS 0.000142480 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.82D-01 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00237 0.00240 0.01261 0.01629 Eigenvalues --- 0.02677 0.02681 0.02681 0.03881 0.04049 Eigenvalues --- 0.04089 0.05185 0.05369 0.08963 0.09123 Eigenvalues --- 0.12459 0.12622 0.14364 0.15996 0.16000 Eigenvalues --- 0.16000 0.16023 0.16035 0.20255 0.21955 Eigenvalues --- 0.22001 0.23266 0.27462 0.28519 0.29367 Eigenvalues --- 0.36577 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37262 0.37556 Eigenvalues --- 0.53930 0.602891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04912073D-05. Quartic linear search produced a step of -0.28912. Iteration 1 RMS(Cart)= 0.01177015 RMS(Int)= 0.00007061 Iteration 2 RMS(Cart)= 0.00013183 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R2 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R3 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R4 2.93240 0.00036 -0.00210 0.00349 0.00140 2.93380 R5 2.05391 -0.00001 0.00070 -0.00083 -0.00013 2.05378 R6 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R7 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R8 2.05391 -0.00001 0.00070 -0.00083 -0.00013 2.05378 R9 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R10 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R11 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R12 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R13 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R14 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R15 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 A1 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A2 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A3 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A4 1.94356 -0.00020 0.00082 -0.00073 0.00010 1.94366 A5 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A6 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A7 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A8 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A9 1.87964 -0.00006 -0.00156 0.00138 -0.00017 1.87947 A10 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A11 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A12 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A13 1.91313 0.00012 -0.00088 0.00108 0.00020 1.91334 A14 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A15 1.87964 -0.00006 -0.00156 0.00138 -0.00017 1.87947 A16 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A17 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A18 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A19 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A20 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A21 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03077 A22 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A23 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A24 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03077 D1 -1.99030 -0.00017 -0.01695 -0.00027 -0.01723 -2.00753 D2 2.19131 -0.00017 -0.01683 -0.00121 -0.01805 2.17326 D3 0.12418 -0.00016 -0.01481 -0.00246 -0.01727 0.10691 D4 1.12206 0.00012 -0.00822 0.00319 -0.00503 1.11704 D5 -0.97951 0.00012 -0.00811 0.00225 -0.00585 -0.98536 D6 -3.04664 0.00013 -0.00608 0.00101 -0.00507 -3.05171 D7 3.11452 0.00046 0.00959 0.00319 0.01278 3.12729 D8 -0.02186 -0.00005 0.00371 0.00005 0.00376 -0.01810 D9 0.00328 0.00016 0.00053 -0.00042 0.00011 0.00339 D10 -3.13310 -0.00034 -0.00535 -0.00356 -0.00891 3.14117 D11 -3.08185 -0.00010 -0.00028 -0.00755 -0.00784 -3.08968 D12 -0.97166 -0.00004 -0.00089 -0.00630 -0.00719 -0.97885 D13 1.07305 -0.00003 -0.00229 -0.00453 -0.00682 1.06623 D14 -0.97166 -0.00004 -0.00089 -0.00630 -0.00719 -0.97885 D15 1.13853 0.00001 -0.00150 -0.00505 -0.00654 1.13199 D16 -3.09995 0.00002 -0.00289 -0.00328 -0.00617 -3.10612 D17 1.07305 -0.00003 -0.00229 -0.00453 -0.00682 1.06623 D18 -3.09995 0.00002 -0.00289 -0.00328 -0.00617 -3.10612 D19 -1.05524 0.00004 -0.00429 -0.00151 -0.00580 -1.06105 D20 -1.99030 -0.00017 -0.01695 -0.00027 -0.01722 -2.00753 D21 1.12208 0.00012 -0.00823 0.00319 -0.00504 1.11703 D22 2.19131 -0.00017 -0.01683 -0.00121 -0.01805 2.17326 D23 -0.97950 0.00012 -0.00811 0.00225 -0.00586 -0.98536 D24 0.12417 -0.00016 -0.01480 -0.00246 -0.01726 0.10691 D25 -3.04663 0.00013 -0.00608 0.00100 -0.00508 -3.05171 D26 3.11453 0.00046 0.00958 0.00318 0.01276 3.12729 D27 -0.02186 -0.00005 0.00371 0.00005 0.00376 -0.01811 D28 0.00328 0.00016 0.00053 -0.00042 0.00011 0.00339 D29 -3.13311 -0.00034 -0.00534 -0.00356 -0.00890 3.14118 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.040427 0.001800 NO RMS Displacement 0.011763 0.001200 NO Predicted change in Energy=-1.657226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192351 1.087436 0.026483 2 6 0 -0.768110 1.435294 0.384144 3 6 0 0.185158 0.233919 0.142829 4 6 0 1.596380 0.557854 0.568161 5 6 0 -2.877578 1.643530 -0.950059 6 6 0 2.626415 0.635369 -0.247578 7 1 0 -3.886076 1.350982 -1.172563 8 1 0 -2.645629 0.314039 0.623340 9 1 0 -0.713992 1.720522 1.431465 10 1 0 -0.428531 2.279070 -0.204786 11 1 0 -0.178924 -0.620886 0.706669 12 1 0 0.160998 -0.030253 -0.907761 13 1 0 1.732609 0.748656 1.619293 14 1 0 3.610098 0.882320 0.103908 15 1 0 2.528764 0.451365 -1.301746 16 1 0 -2.458620 2.417956 -1.566015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509102 0.000000 3 C 2.528750 1.552500 0.000000 4 C 3.863723 2.528750 1.509102 0.000000 5 C 1.316210 2.504659 3.544257 4.847678 0.000000 6 C 4.847678 3.544257 2.504659 1.316210 5.639486 7 H 2.091858 3.485994 4.421881 5.806591 1.073387 8 H 1.076960 2.199888 2.872397 4.249369 2.072904 9 H 2.135490 1.086814 2.163109 2.726703 3.218492 10 H 2.141153 1.083563 2.163352 2.767724 2.637645 11 H 2.726703 2.163109 1.086814 2.135490 3.892951 12 H 2.767723 2.163352 1.083563 2.141153 3.469334 13 H 4.249368 2.872396 2.199888 1.076960 5.353148 14 H 5.806590 4.421880 3.485994 2.091858 6.616663 15 H 4.945474 3.831413 2.761625 2.092183 5.547385 16 H 2.092183 2.761625 3.831413 4.945474 1.074553 6 7 8 9 10 6 C 0.000000 7 H 6.616664 0.000000 8 H 5.353149 2.416449 0.000000 9 H 3.892950 4.120636 2.522396 0.000000 10 H 3.469334 3.708444 3.076144 1.752364 0.000000 11 H 3.218492 4.600300 2.639255 2.508748 3.050049 12 H 2.637645 4.284476 3.215582 3.050049 2.484892 13 H 2.072904 6.302926 4.511073 2.639253 3.215580 14 H 1.073387 7.618507 6.302926 4.600299 4.284475 15 H 1.074553 6.478902 5.522605 4.426813 3.645466 16 H 5.547384 1.825067 3.042157 3.537659 2.448162 11 12 13 14 15 11 H 0.000000 12 H 1.752364 0.000000 13 H 2.522396 3.076144 0.000000 14 H 4.120636 3.708444 2.416449 0.000000 15 H 3.537659 2.448162 3.042157 1.825067 0.000000 16 H 4.426813 3.645466 5.522604 6.478901 5.367618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929849 -0.346847 -0.088153 2 6 0 -0.558006 -0.310374 0.539624 3 6 0 0.558006 -0.310374 -0.539624 4 6 0 1.929849 -0.346847 0.088153 5 6 0 -2.819742 0.619153 -0.002449 6 6 0 2.819742 0.619153 0.002449 7 1 0 -3.779014 0.549634 -0.479025 8 1 0 -2.159141 -1.235077 -0.652348 9 1 0 -0.426274 -1.178754 1.179723 10 1 0 -0.451322 0.573291 1.157575 11 1 0 0.426274 -1.178755 -1.179722 12 1 0 0.451322 0.573291 -1.157576 13 1 0 2.159140 -1.235076 0.652350 14 1 0 3.779014 0.549635 0.479026 15 1 0 2.626501 1.519313 -0.551657 16 1 0 -2.626500 1.519313 0.551656 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851719 1.4229681 1.3780064 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 213.2948556960 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) = -231.692601836 A.U. after 13 cycles Convg = 0.2238D-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 0.000016551 0.000166612 -0.000006214 2 6 -0.000195921 -0.000112695 -0.000134241 3 6 0.000214739 0.000147078 0.000036696 4 6 0.000005993 -0.000124768 -0.000111404 5 6 0.000055645 -0.000057227 0.000179117 6 6 -0.000118079 -0.000057582 0.000145573 7 1 0.000015690 0.000004667 -0.000039011 8 1 0.000012675 -0.000070630 -0.000000606 9 1 0.000018800 -0.000031881 0.000033344 10 1 0.000080996 0.000008856 -0.000010266 11 1 -0.000032421 0.000006917 0.000037215 12 1 -0.000071395 0.000008782 -0.000039606 13 1 -0.000019920 0.000057199 0.000038363 14 1 -0.000001210 0.000021870 -0.000036172 15 1 0.000036572 0.000035773 -0.000034228 16 1 -0.000018716 -0.000002972 -0.000058559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214739 RMS 0.000080504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111358 RMS 0.000041756 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.04D-01 RLast= 5.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00243 0.01260 0.01666 Eigenvalues --- 0.02681 0.02681 0.02689 0.03875 0.04088 Eigenvalues --- 0.04548 0.05187 0.05367 0.08966 0.09133 Eigenvalues --- 0.12623 0.12659 0.14867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16047 0.20330 0.21955 Eigenvalues --- 0.22000 0.23425 0.27420 0.28519 0.29223 Eigenvalues --- 0.36642 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37259 0.37632 Eigenvalues --- 0.53930 0.603661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.38289429D-07. Quartic linear search produced a step of -0.08449. Iteration 1 RMS(Cart)= 0.00248874 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R2 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R3 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R4 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R5 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R6 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R7 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R8 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R9 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R10 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R11 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R12 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R13 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R14 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R15 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 A1 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A2 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A3 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A4 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A5 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A6 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A7 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A8 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A9 1.87947 0.00002 0.00001 -0.00006 -0.00004 1.87942 A10 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A11 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A12 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A13 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A14 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A15 1.87947 0.00002 0.00001 -0.00006 -0.00004 1.87942 A16 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A17 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A18 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A19 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A20 2.12563 0.00004 0.00003 0.00028 0.00031 2.12594 A21 2.03077 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 A22 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A23 2.12563 0.00004 0.00003 0.00028 0.00031 2.12594 A24 2.03077 -0.00005 0.00000 -0.00041 -0.00042 2.03035 D1 -2.00753 0.00000 0.00146 -0.00347 -0.00202 -2.00955 D2 2.17326 0.00004 0.00153 -0.00278 -0.00125 2.17201 D3 0.10691 -0.00001 0.00146 -0.00298 -0.00152 0.10539 D4 1.11704 -0.00003 0.00042 -0.00334 -0.00291 1.11412 D5 -0.98536 0.00001 0.00049 -0.00264 -0.00215 -0.98750 D6 -3.05171 -0.00004 0.00043 -0.00284 -0.00241 -3.05412 D7 3.12729 -0.00004 -0.00108 0.00049 -0.00059 3.12670 D8 -0.01810 0.00001 -0.00032 0.00038 0.00007 -0.01804 D9 0.00339 -0.00001 -0.00001 0.00035 0.00034 0.00372 D10 3.14117 0.00004 0.00075 0.00024 0.00100 -3.14101 D11 -3.08968 0.00006 0.00066 0.00197 0.00263 -3.08706 D12 -0.97885 0.00003 0.00061 0.00144 0.00205 -0.97680 D13 1.06623 0.00000 0.00058 0.00104 0.00161 1.06784 D14 -0.97885 0.00003 0.00061 0.00144 0.00205 -0.97680 D15 1.13199 0.00001 0.00055 0.00092 0.00147 1.13346 D16 -3.10612 -0.00002 0.00052 0.00051 0.00103 -3.10509 D17 1.06623 0.00000 0.00058 0.00104 0.00161 1.06784 D18 -3.10612 -0.00002 0.00052 0.00051 0.00103 -3.10509 D19 -1.06105 -0.00005 0.00049 0.00011 0.00060 -1.06045 D20 -2.00753 0.00000 0.00146 -0.00347 -0.00202 -2.00955 D21 1.11703 -0.00003 0.00043 -0.00333 -0.00291 1.11413 D22 2.17326 0.00004 0.00152 -0.00278 -0.00125 2.17201 D23 -0.98536 0.00001 0.00050 -0.00264 -0.00214 -0.98750 D24 0.10691 -0.00001 0.00146 -0.00298 -0.00152 0.10539 D25 -3.05171 -0.00004 0.00043 -0.00284 -0.00241 -3.05412 D26 3.12729 -0.00004 -0.00108 0.00049 -0.00059 3.12670 D27 -0.01811 0.00001 -0.00032 0.00039 0.00007 -0.01804 D28 0.00339 -0.00001 -0.00001 0.00035 0.00034 0.00372 D29 3.14118 0.00004 0.00075 0.00024 0.00100 -3.14101 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007319 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-5.479251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192131 1.087430 0.026416 2 6 0 -0.767801 1.435789 0.382291 3 6 0 0.185540 0.234696 0.141089 4 6 0 1.596195 0.557926 0.568043 5 6 0 -2.879458 1.643828 -0.948298 6 6 0 2.627627 0.633843 -0.245866 7 1 0 -3.887899 1.350318 -1.169780 8 1 0 -2.643474 0.312399 0.622750 9 1 0 -0.712802 1.721101 1.429614 10 1 0 -0.428373 2.279488 -0.206961 11 1 0 -0.179357 -0.620074 0.704589 12 1 0 0.161619 -0.029238 -0.909636 13 1 0 1.730595 0.750553 1.619152 14 1 0 3.610806 0.880933 0.106922 15 1 0 2.532018 0.448957 -1.300102 16 1 0 -2.462493 2.419227 -1.564441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508879 0.000000 3 C 2.528562 1.552308 0.000000 4 C 3.863308 2.528562 1.508879 0.000000 5 C 1.316079 2.504565 3.544945 4.848706 0.000000 6 C 4.848706 3.544945 2.504565 1.316079 5.642825 7 H 2.091799 3.485863 4.422205 5.807168 1.073385 8 H 1.077033 2.199539 2.870776 4.247125 2.072820 9 H 2.135162 1.086882 2.162571 2.725206 3.217893 10 H 2.141566 1.083632 2.163146 2.768263 2.638459 11 H 2.725206 2.162571 1.086882 2.135162 3.892022 12 H 2.768263 2.163146 1.083632 2.141566 3.471138 13 H 4.247125 2.870776 2.199539 1.077033 5.351853 14 H 5.807168 4.422205 3.485863 2.091799 6.619595 15 H 4.948220 3.833156 2.762046 2.092273 5.552977 16 H 2.092273 2.762046 3.833157 4.948220 1.074587 6 7 8 9 10 6 C 0.000000 7 H 6.619595 0.000000 8 H 5.351853 2.416410 0.000000 9 H 3.892022 4.120142 2.522492 0.000000 10 H 3.471138 3.709272 3.076448 1.752448 0.000000 11 H 3.217893 4.598803 2.635920 2.508252 3.049654 12 H 2.638459 4.285959 3.214572 3.049654 2.484363 13 H 2.072820 6.301217 4.507468 2.635920 3.214572 14 H 1.073385 7.621081 6.301217 4.598802 4.285959 15 H 1.074587 6.484194 5.522837 4.427026 3.648248 16 H 5.552978 1.824857 3.042250 3.537396 2.449474 11 12 13 14 15 11 H 0.000000 12 H 1.752448 0.000000 13 H 2.522492 3.076448 0.000000 14 H 4.120142 3.709272 2.416410 0.000000 15 H 3.537396 2.449474 3.042250 1.824857 0.000000 16 H 4.427026 3.648249 5.522837 6.484194 5.375591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929628 -0.346783 -0.088436 2 6 0 -0.558101 -0.308473 0.539387 3 6 0 0.558101 -0.308473 -0.539387 4 6 0 1.929628 -0.346783 0.088436 5 6 0 -2.821412 0.617245 -0.002200 6 6 0 2.821412 0.617245 0.002200 7 1 0 -3.780259 0.546474 -0.479440 8 1 0 -2.156721 -1.234719 -0.654120 9 1 0 -0.425618 -1.176670 1.179695 10 1 0 -0.451682 0.575439 1.157151 11 1 0 0.425618 -1.176671 -1.179695 12 1 0 0.451682 0.575438 -1.157151 13 1 0 2.156721 -1.234719 0.654120 14 1 0 3.780259 0.546474 0.479440 15 1 0 2.630393 1.517543 -0.552519 16 1 0 -2.630393 1.517543 0.552518 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186814 1.4219786 1.3774940 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 213.2983413289 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) = -231.692602352 A.U. after 8 cycles Convg = 0.8917D-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 0.000042221 -0.000004156 0.000014501 2 6 -0.000048849 0.000039766 0.000020301 3 6 0.000043662 -0.000049252 0.000006600 4 6 -0.000044797 -0.000000704 -0.000000980 5 6 -0.000034924 0.000025590 -0.000019225 6 6 0.000042030 -0.000012404 -0.000017872 7 1 0.000001457 -0.000002084 -0.000005801 8 1 0.000006570 -0.000001399 0.000002964 9 1 0.000002924 0.000003805 0.000001679 10 1 -0.000008424 -0.000006176 0.000003132 11 1 -0.000002837 -0.000003660 -0.000002071 12 1 0.000006125 0.000001954 0.000008803 13 1 -0.000007298 0.000000084 0.000000809 14 1 0.000000314 0.000005322 -0.000003396 15 1 0.000000212 0.000006928 -0.000002989 16 1 0.000001611 -0.000003613 -0.000006456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049252 RMS 0.000019284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064736 RMS 0.000012768 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.41D-01 RLast= 9.25D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00251 0.01260 0.01682 Eigenvalues --- 0.02681 0.02681 0.02682 0.04029 0.04087 Eigenvalues --- 0.04432 0.05168 0.05368 0.08964 0.08966 Eigenvalues --- 0.12624 0.12732 0.14264 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16060 0.20138 0.21955 Eigenvalues --- 0.22000 0.23553 0.26633 0.28519 0.30182 Eigenvalues --- 0.36602 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37242 0.37276 0.37796 Eigenvalues --- 0.53930 0.623831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.20063679D-08. Quartic linear search produced a step of -0.05614. Iteration 1 RMS(Cart)= 0.00040194 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R2 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R3 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R4 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R5 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R6 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R7 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R8 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R9 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R10 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R11 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A2 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A3 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A4 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A5 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A6 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A7 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A8 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A9 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A10 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A11 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A12 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A13 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A14 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A15 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A16 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A17 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A18 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A19 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A20 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A21 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A22 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A23 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A24 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 D1 -2.00955 0.00000 0.00011 0.00007 0.00018 -2.00937 D2 2.17201 0.00000 0.00007 0.00004 0.00011 2.17212 D3 0.10539 0.00000 0.00009 0.00001 0.00010 0.10549 D4 1.11412 0.00000 0.00016 0.00002 0.00018 1.11431 D5 -0.98750 0.00000 0.00012 -0.00001 0.00011 -0.98739 D6 -3.05412 0.00000 0.00014 -0.00003 0.00010 -3.05402 D7 3.12670 -0.00001 0.00003 -0.00017 -0.00014 3.12656 D8 -0.01804 0.00001 0.00000 0.00017 0.00017 -0.01787 D9 0.00372 0.00000 -0.00002 -0.00012 -0.00014 0.00358 D10 -3.14101 0.00001 -0.00006 0.00022 0.00017 -3.14085 D11 -3.08706 -0.00001 -0.00015 -0.00047 -0.00061 -3.08767 D12 -0.97680 0.00000 -0.00012 -0.00039 -0.00051 -0.97730 D13 1.06784 0.00000 -0.00009 -0.00042 -0.00051 1.06733 D14 -0.97680 0.00000 -0.00011 -0.00039 -0.00051 -0.97730 D15 1.13346 0.00000 -0.00008 -0.00031 -0.00040 1.13306 D16 -3.10509 0.00000 -0.00006 -0.00035 -0.00041 -3.10549 D17 1.06784 0.00000 -0.00009 -0.00042 -0.00051 1.06733 D18 -3.10509 0.00000 -0.00006 -0.00035 -0.00041 -3.10549 D19 -1.06045 0.00000 -0.00003 -0.00038 -0.00041 -1.06086 D20 -2.00955 0.00000 0.00011 0.00007 0.00018 -2.00937 D21 1.11413 0.00000 0.00016 0.00002 0.00018 1.11431 D22 2.17201 0.00000 0.00007 0.00004 0.00011 2.17212 D23 -0.98750 0.00000 0.00012 -0.00001 0.00011 -0.98739 D24 0.10539 0.00000 0.00009 0.00001 0.00010 0.10549 D25 -3.05412 0.00000 0.00014 -0.00003 0.00010 -3.05402 D26 3.12670 -0.00001 0.00003 -0.00017 -0.00014 3.12656 D27 -0.01804 0.00001 0.00000 0.00017 0.00017 -0.01787 D28 0.00372 0.00000 -0.00002 -0.00012 -0.00014 0.00358 D29 -3.14101 0.00001 -0.00006 0.00022 0.00017 -3.14085 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-2.283789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,8) 1.077 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5523 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0836 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0836 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,13) 1.077 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.7546 -DE/DX = 0.0 ! ! A2 A(2,1,8) 115.5391 -DE/DX = 0.0 ! ! A3 A(5,1,8) 119.6985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.3735 -DE/DX = 0.0 ! ! A5 A(1,2,9) 109.6116 -DE/DX = 0.0 ! ! A6 A(1,2,10) 110.3151 -DE/DX = 0.0 ! ! A7 A(3,2,9) 108.7695 -DE/DX = 0.0 ! ! A8 A(3,2,10) 108.9998 -DE/DX = 0.0 ! ! A9 A(9,2,10) 107.683 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3735 -DE/DX = 0.0 ! ! A11 A(2,3,11) 108.7695 -DE/DX = 0.0 ! ! A12 A(2,3,12) 108.9998 -DE/DX = 0.0 ! ! A13 A(4,3,11) 109.6116 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.3151 -DE/DX = 0.0 ! ! A15 A(11,3,12) 107.683 -DE/DX = 0.0 ! ! A16 A(3,4,6) 124.7546 -DE/DX = 0.0 ! ! A17 A(3,4,13) 115.5391 -DE/DX = 0.0 ! ! A18 A(6,4,13) 119.6985 -DE/DX = 0.0 ! ! A19 A(1,5,7) 121.8618 -DE/DX = 0.0 ! ! A20 A(1,5,16) 121.8076 -DE/DX = 0.0 ! ! A21 A(7,5,16) 116.3304 -DE/DX = 0.0 ! ! A22 A(4,6,14) 121.8618 -DE/DX = 0.0 ! ! A23 A(4,6,15) 121.8076 -DE/DX = 0.0 ! ! A24 A(14,6,15) 116.3304 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -115.1385 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 124.447 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) 6.0385 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 63.8346 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -56.5798 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -174.9883 -DE/DX = 0.0 ! ! D7 D(2,1,5,7) 179.1468 -DE/DX = 0.0 ! ! D8 D(2,1,5,16) -1.0334 -DE/DX = 0.0 ! ! D9 D(8,1,5,7) 0.2134 -DE/DX = 0.0 ! ! D10 D(8,1,5,16) -179.9668 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -176.8753 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) -55.9665 -DE/DX = 0.0 ! ! D13 D(1,2,3,12) 61.1827 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -55.9665 -DE/DX = 0.0 ! ! D15 D(9,2,3,11) 64.9424 -DE/DX = 0.0 ! ! D16 D(9,2,3,12) -177.9085 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) 61.1827 -DE/DX = 0.0 ! ! D18 D(10,2,3,11) -177.9085 -DE/DX = 0.0 ! ! D19 D(10,2,3,12) -60.7593 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -115.1385 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 63.8347 -DE/DX = 0.0 ! ! D22 D(11,3,4,6) 124.447 -DE/DX = 0.0 ! ! D23 D(11,3,4,13) -56.5798 -DE/DX = 0.0 ! ! D24 D(12,3,4,6) 6.0385 -DE/DX = 0.0 ! ! D25 D(12,3,4,13) -174.9883 -DE/DX = 0.0 ! ! D26 D(3,4,6,14) 179.1468 -DE/DX = 0.0 ! ! D27 D(3,4,6,15) -1.0334 -DE/DX = 0.0 ! ! D28 D(13,4,6,14) 0.2134 -DE/DX = 0.0 ! ! D29 D(13,4,6,15) -179.9668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192131 1.087430 0.026416 2 6 0 -0.767801 1.435789 0.382291 3 6 0 0.185540 0.234696 0.141089 4 6 0 1.596195 0.557926 0.568043 5 6 0 -2.879458 1.643828 -0.948298 6 6 0 2.627627 0.633843 -0.245866 7 1 0 -3.887899 1.350318 -1.169780 8 1 0 -2.643474 0.312399 0.622750 9 1 0 -0.712802 1.721101 1.429614 10 1 0 -0.428373 2.279488 -0.206961 11 1 0 -0.179357 -0.620074 0.704589 12 1 0 0.161619 -0.029238 -0.909636 13 1 0 1.730595 0.750553 1.619152 14 1 0 3.610806 0.880933 0.106922 15 1 0 2.532018 0.448957 -1.300102 16 1 0 -2.462493 2.419227 -1.564441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508879 0.000000 3 C 2.528562 1.552308 0.000000 4 C 3.863308 2.528562 1.508879 0.000000 5 C 1.316079 2.504565 3.544945 4.848706 0.000000 6 C 4.848706 3.544945 2.504565 1.316079 5.642825 7 H 2.091799 3.485863 4.422205 5.807168 1.073385 8 H 1.077033 2.199539 2.870776 4.247125 2.072820 9 H 2.135162 1.086882 2.162571 2.725206 3.217893 10 H 2.141566 1.083632 2.163146 2.768263 2.638459 11 H 2.725206 2.162571 1.086882 2.135162 3.892022 12 H 2.768263 2.163146 1.083632 2.141566 3.471138 13 H 4.247125 2.870776 2.199539 1.077033 5.351853 14 H 5.807168 4.422205 3.485863 2.091799 6.619595 15 H 4.948220 3.833156 2.762046 2.092273 5.552977 16 H 2.092273 2.762046 3.833157 4.948220 1.074587 6 7 8 9 10 6 C 0.000000 7 H 6.619595 0.000000 8 H 5.351853 2.416410 0.000000 9 H 3.892022 4.120142 2.522492 0.000000 10 H 3.471138 3.709272 3.076448 1.752448 0.000000 11 H 3.217893 4.598803 2.635920 2.508252 3.049654 12 H 2.638459 4.285959 3.214572 3.049654 2.484363 13 H 2.072820 6.301217 4.507468 2.635920 3.214572 14 H 1.073385 7.621081 6.301217 4.598802 4.285959 15 H 1.074587 6.484194 5.522837 4.427026 3.648248 16 H 5.552978 1.824857 3.042250 3.537396 2.449474 11 12 13 14 15 11 H 0.000000 12 H 1.752448 0.000000 13 H 2.522492 3.076448 0.000000 14 H 4.120142 3.709272 2.416410 0.000000 15 H 3.537396 2.449474 3.042250 1.824857 0.000000 16 H 4.427026 3.648249 5.522837 6.484194 5.375591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929628 -0.346783 -0.088436 2 6 0 -0.558101 -0.308473 0.539387 3 6 0 0.558101 -0.308473 -0.539387 4 6 0 1.929628 -0.346783 0.088436 5 6 0 -2.821412 0.617245 -0.002200 6 6 0 2.821412 0.617245 0.002200 7 1 0 -3.780259 0.546474 -0.479440 8 1 0 -2.156721 -1.234719 -0.654120 9 1 0 -0.425618 -1.176670 1.179695 10 1 0 -0.451682 0.575439 1.157151 11 1 0 0.425618 -1.176671 -1.179695 12 1 0 0.451682 0.575438 -1.157151 13 1 0 2.156721 -1.234719 0.654120 14 1 0 3.780259 0.546474 0.479440 15 1 0 2.630393 1.517543 -0.552519 16 1 0 -2.630393 1.517543 0.552518 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186814 1.4219786 1.3774940 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269494 0.272597 -0.081861 0.004571 0.545274 -0.000035 2 C 0.272597 5.464922 0.233623 -0.081861 -0.079776 0.000822 3 C -0.081861 0.233623 5.464922 0.272597 0.000822 -0.079776 4 C 0.004571 -0.081861 0.272597 5.269494 -0.000035 0.545274 5 C 0.545274 -0.079776 0.000822 -0.000035 5.194373 0.000000 6 C -0.000035 0.000822 -0.079776 0.545274 0.000000 5.194373 7 H -0.051330 0.002631 -0.000068 0.000001 0.396084 0.000000 8 H 0.397888 -0.040287 -0.000070 -0.000063 -0.040752 0.000000 9 H -0.048112 0.385504 -0.050106 0.000337 0.000965 0.000193 10 H -0.047365 0.389221 -0.042670 0.000413 0.001737 0.000842 11 H 0.000337 -0.050106 0.385504 -0.048112 0.000193 0.000965 12 H 0.000413 -0.042670 0.389221 -0.047365 0.000842 0.001737 13 H -0.000063 -0.000070 -0.040287 0.397888 0.000000 -0.040752 14 H 0.000001 -0.000068 0.002631 -0.051330 0.000000 0.396084 15 H -0.000002 0.000055 -0.001870 -0.054735 0.000000 0.399774 16 H -0.054735 -0.001870 0.000055 -0.000002 0.399774 0.000000 7 8 9 10 11 12 1 C -0.051330 0.397888 -0.048112 -0.047365 0.000337 0.000413 2 C 0.002631 -0.040287 0.385504 0.389221 -0.050106 -0.042670 3 C -0.000068 -0.000070 -0.050106 -0.042670 0.385504 0.389221 4 C 0.000001 -0.000063 0.000337 0.000413 -0.048112 -0.047365 5 C 0.396084 -0.040752 0.000965 0.001737 0.000193 0.000842 6 C 0.000000 0.000000 0.000193 0.000842 0.000965 0.001737 7 H 0.466466 -0.002133 -0.000062 0.000057 0.000000 -0.000009 8 H -0.002133 0.460062 -0.000487 0.002133 0.001577 0.000191 9 H -0.000062 -0.000487 0.512186 -0.022513 -0.000964 0.003075 10 H 0.000057 0.002133 -0.022513 0.488030 0.003075 -0.001123 11 H 0.000000 0.001577 -0.000964 0.003075 0.512186 -0.022513 12 H -0.000009 0.000191 0.003075 -0.001123 -0.022513 0.488030 13 H 0.000000 0.000002 0.001577 0.000191 -0.000487 0.002133 14 H 0.000000 0.000000 0.000000 -0.000009 -0.000062 0.000057 15 H 0.000000 0.000000 0.000004 0.000054 0.000058 0.002200 16 H -0.021613 0.002314 0.000058 0.002200 0.000004 0.000054 13 14 15 16 1 C -0.000063 0.000001 -0.000002 -0.054735 2 C -0.000070 -0.000068 0.000055 -0.001870 3 C -0.040287 0.002631 -0.001870 0.000055 4 C 0.397888 -0.051330 -0.054735 -0.000002 5 C 0.000000 0.000000 0.000000 0.399774 6 C -0.040752 0.396084 0.399774 0.000000 7 H 0.000000 0.000000 0.000000 -0.021613 8 H 0.000002 0.000000 0.000000 0.002314 9 H 0.001577 0.000000 0.000004 0.000058 10 H 0.000191 -0.000009 0.000054 0.002200 11 H -0.000487 -0.000062 0.000058 0.000004 12 H 0.002133 0.000057 0.002200 0.000054 13 H 0.460062 -0.002133 0.002314 0.000000 14 H -0.002133 0.466466 -0.021613 0.000000 15 H 0.002314 -0.021613 0.468199 0.000000 16 H 0.000000 0.000000 0.000000 0.468199 Mulliken atomic charges: 1 1 C -0.207070 2 C -0.452667 3 C -0.452667 4 C -0.207070 5 C -0.419501 6 C -0.419501 7 H 0.209976 8 H 0.219624 9 H 0.218346 10 H 0.225727 11 H 0.218346 12 H 0.225727 13 H 0.219624 14 H 0.209976 15 H 0.205564 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012555 2 C -0.008593 3 C -0.008593 4 C 0.012555 5 C -0.003961 6 C -0.003961 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): = 894.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1924 YY= -37.1308 ZZ= -40.7053 XY= 0.0000 XZ= 1.8686 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1829 YY= 1.8787 ZZ= -1.6958 XY= 0.0000 XZ= 1.8686 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0824 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8038 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7232 YYZ= 0.0000 XYZ= -5.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3104 YYYY= -120.6123 ZZZZ= -94.9121 XXXY= 0.0000 XXXZ= 41.5613 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2321 ZZZY= 0.0000 XXYY= -185.2544 XXZZ= -198.7185 YYZZ= -33.6399 XXYZ= 0.0000 YYXZ= -1.9402 ZZXY= 0.0000 N-N= 2.132983413289D+02 E-N=-9.647776178831D+02 KE= 2.312831829770D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Mar-2011|0||# opt hf/3-21g geom=connectivity||Optimisation of anti||0,1|C,-2.1921305111,1.087430 4047,0.0264161408|C,-0.7678009831,1.4357885611,0.3822912247|C,0.185540 0378,0.2346956752,0.1410894806|C,1.5961951002,0.5579262115,0.568043130 6|C,-2.8794583572,1.6438277239,-0.9482976238|C,2.6276273632,0.63384310 59,-0.2458663302|H,-3.8878988517,1.3503182276,-1.1697796976|H,-2.64347 36798,0.3123987212,0.622750358|H,-0.7128018368,1.721100783,1.429614213 1|H,-0.4283729323,2.2794876051,-0.2069609383|H,-0.1793573138,-0.620074 4452,0.7045887159|H,0.1616192599,-0.029238423,-0.9096360648|H,1.730594 834,0.7505529789,1.6191524991|H,3.6108064454,0.8809331177,0.1069222526 |H,2.5320180571,0.4489573828,-1.3001018801|H,-2.4624931819,2.419226649 6,-1.5644412906||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024|RM SD=8.917e-009|RMSF=1.928e-005|Thermal=0.|Dipole=-0.0141998,-0.026093,0 .0738092|PG=C01 [X(C6H10)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 15 16:59:17 2011.