Entering Link 1 = C:\G03W\l1.exe PID= 1340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Gauche1_OPT 1.chk -------------------------------- # 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; -------- Gauche-1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.13911 -2.32571 0.19592 H -2.62727 -3.26335 0.1348 H -4.12598 -2.2807 0.60697 C -2.53747 -1.19515 -0.24728 H -1.5506 -1.24016 -0.65833 C -3.27414 0.15436 -0.15931 H -3.8341 0.31422 -1.05697 H -3.93923 0.14368 0.67881 C -2.24767 1.28917 0.01435 H -2.75951 2.22682 0.07547 H -1.68771 1.12931 0.91201 C -1.29044 1.30454 -1.19191 H -1.67589 1.45345 -2.17891 C 0.04011 1.12947 -1.00336 H 0.42556 0.98056 -0.01637 H 0.7052 1.14015 -1.84148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.139110 -2.325709 0.195923 2 1 0 -2.627266 -3.263355 0.134802 3 1 0 -4.125980 -2.280699 0.606972 4 6 0 -2.537470 -1.195147 -0.247278 5 1 0 -1.550601 -1.240156 -0.658328 6 6 0 -3.274143 0.154362 -0.159310 7 1 0 -3.834101 0.314218 -1.056970 8 1 0 -3.939231 0.143682 0.678810 9 6 0 -2.247668 1.289170 0.014352 10 1 0 -2.759512 2.226816 0.075473 11 1 0 -1.687710 1.129315 0.912012 12 6 0 -1.290439 1.304542 -1.191914 13 1 0 -1.675890 1.453448 -2.178907 14 6 0 0.040111 1.129472 -1.003360 15 1 0 0.425562 0.980563 -0.016368 16 1 0 0.705199 1.140152 -1.841480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096367 2.148263 2.790944 8 H 2.640315 3.691219 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.569911 5.492084 4.739981 3.444314 3.744306 11 H 3.815302 4.558768 4.203143 2.732978 2.845902 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 4.697111 5.339156 5.263831 3.389479 3.095700 14 C 4.846030 5.263767 5.619498 3.552385 2.874813 15 H 4.866558 5.230053 5.633909 3.683286 3.041205 16 H 5.562545 5.865312 6.406047 4.302326 3.486309 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.884581 2.685975 3.873596 2.272510 2.618121 14 C 3.556339 3.959424 4.431325 2.509019 3.194673 15 H 3.793529 4.435268 4.498340 2.691159 3.421444 16 H 4.431325 4.680050 5.377317 3.490808 4.106065 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107890 1.070000 0.000000 14 C 2.579538 1.355200 2.105120 0.000000 15 H 2.312993 2.105120 3.052261 1.070000 0.000000 16 H 3.647992 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585821 -0.674180 -0.063028 2 1 0 2.966093 -1.672987 -0.114771 3 1 0 3.255215 0.157510 -0.134465 4 6 0 1.256375 -0.462520 0.092988 5 1 0 0.586982 -1.294210 0.164427 6 6 0 0.709068 0.975016 0.167461 7 1 0 0.698694 1.300350 1.186750 8 1 0 1.334491 1.625035 -0.408056 9 6 0 -0.723451 1.008771 -0.396765 10 1 0 -1.103723 2.007578 -0.345020 11 1 0 -0.713077 0.683437 -1.416054 12 6 0 -1.623593 0.073229 0.431550 13 1 0 -1.754337 0.246085 1.479370 14 6 0 -2.250124 -0.968977 -0.166641 15 1 0 -2.119377 -1.141834 -1.214460 16 1 0 -2.875547 -1.618997 0.408877 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9237038 1.9712815 1.6614183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3976982343 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) = -231.682273007 A.U. after 12 cycles Convg = 0.3804D-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 -- -11.18035 -11.17076 -11.16687 -11.16514 -11.16290 Alpha occ. eigenvalues -- -11.15480 -1.09604 -1.03685 -0.97195 -0.85670 Alpha occ. eigenvalues -- -0.76897 -0.75358 -0.64776 -0.63006 -0.60659 Alpha occ. eigenvalues -- -0.59355 -0.54937 -0.52634 -0.50254 -0.47774 Alpha occ. eigenvalues -- -0.46566 -0.35848 -0.34566 Alpha virt. eigenvalues -- 0.16869 0.19427 0.29276 0.29786 0.30685 Alpha virt. eigenvalues -- 0.31418 0.33090 0.35797 0.36971 0.37398 Alpha virt. eigenvalues -- 0.38971 0.39313 0.44161 0.48585 0.51227 Alpha virt. eigenvalues -- 0.56794 0.57954 0.87488 0.89337 0.94492 Alpha virt. eigenvalues -- 0.96424 0.98727 1.01196 1.02108 1.03098 Alpha virt. eigenvalues -- 1.06769 1.09928 1.10186 1.10562 1.14923 Alpha virt. eigenvalues -- 1.18249 1.20273 1.30225 1.31903 1.35446 Alpha virt. eigenvalues -- 1.36549 1.38305 1.39525 1.41225 1.44379 Alpha virt. eigenvalues -- 1.45129 1.47088 1.61408 1.66264 1.67513 Alpha virt. eigenvalues -- 1.74152 1.79667 2.02973 2.09046 2.26497 Alpha virt. eigenvalues -- 2.50809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218337 0.394713 0.400180 0.535131 -0.036455 -0.085344 2 H 0.394713 0.466391 -0.019226 -0.051367 -0.001073 0.002633 3 H 0.400180 -0.019226 0.467832 -0.054527 0.001836 -0.001384 4 C 0.535131 -0.051367 -0.054527 5.318654 0.391478 0.273417 5 H -0.036455 -0.001073 0.001836 0.391478 0.422158 -0.032070 6 C -0.085344 0.002633 -0.001384 0.273417 -0.032070 5.462882 7 H -0.001220 -0.000062 0.000285 -0.047593 0.001143 0.383697 8 H -0.000117 0.000057 0.001633 -0.045440 0.001647 0.393156 9 C 0.002596 -0.000074 0.000001 -0.089010 -0.004010 0.241260 10 H -0.000044 0.000000 0.000000 0.004171 0.000101 -0.045161 11 H 0.000193 -0.000004 0.000009 -0.000062 0.000605 -0.043483 12 C 0.000247 0.000000 -0.000004 -0.008349 0.005798 -0.095726 13 H -0.000008 0.000000 0.000000 0.000144 0.000183 0.000019 14 C 0.000074 0.000000 0.000000 -0.001461 0.003286 0.001235 15 H 0.000001 0.000000 0.000000 0.000079 0.000103 0.000038 16 H 0.000000 0.000000 0.000000 0.000003 0.000103 -0.000084 7 8 9 10 11 12 1 C -0.001220 -0.000117 0.002596 -0.000044 0.000193 0.000247 2 H -0.000062 0.000057 -0.000074 0.000000 -0.000004 0.000000 3 H 0.000285 0.001633 0.000001 0.000000 0.000009 -0.000004 4 C -0.047593 -0.045440 -0.089010 0.004171 -0.000062 -0.008349 5 H 0.001143 0.001647 -0.004010 0.000101 0.000605 0.005798 6 C 0.383697 0.393156 0.241260 -0.045161 -0.043483 -0.095726 7 H 0.502937 -0.022008 -0.046286 -0.001225 0.003241 -0.001740 8 H -0.022008 0.482009 -0.038584 -0.001541 -0.001343 0.003870 9 C -0.046286 -0.038584 5.441972 0.388333 0.391938 0.283178 10 H -0.001225 -0.001541 0.388333 0.494824 -0.021275 -0.045252 11 H 0.003241 -0.001343 0.391938 -0.021275 0.484795 -0.047470 12 C -0.001740 0.003870 0.283178 -0.045252 -0.047470 5.307604 13 H 0.001446 -0.000023 -0.031434 -0.000144 0.001702 0.396794 14 C 0.000106 -0.000069 -0.084961 0.001115 0.001282 0.530495 15 H 0.000003 -0.000001 -0.001852 0.000081 0.002185 -0.053508 16 H 0.000002 0.000001 0.002679 -0.000061 0.000096 -0.051732 13 14 15 16 1 C -0.000008 0.000074 0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000144 -0.001461 0.000079 0.000003 5 H 0.000183 0.003286 0.000103 0.000103 6 C 0.000019 0.001235 0.000038 -0.000084 7 H 0.001446 0.000106 0.000003 0.000002 8 H -0.000023 -0.000069 -0.000001 0.000001 9 C -0.031434 -0.084961 -0.001852 0.002679 10 H -0.000144 0.001115 0.000081 -0.000061 11 H 0.001702 0.001282 0.002185 0.000096 12 C 0.396794 0.530495 -0.053508 -0.051732 13 H 0.443558 -0.038527 0.001953 -0.001203 14 C -0.038527 5.217773 0.399412 0.393532 15 H 0.001953 0.399412 0.459240 -0.018591 16 H -0.001203 0.393532 -0.018591 0.464021 Mulliken atomic charges: 1 1 C -0.428284 2 H 0.208012 3 H 0.203368 4 C -0.225268 5 H 0.245170 6 C -0.455085 7 H 0.227275 8 H 0.226753 9 C -0.455745 10 H 0.226077 11 H 0.227591 12 C -0.224205 13 H 0.225540 14 C -0.423292 15 H 0.210857 16 H 0.211235 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016904 2 H 0.000000 3 H 0.000000 4 C 0.019902 5 H 0.000000 6 C -0.001057 7 H 0.000000 8 H 0.000000 9 C -0.002076 10 H 0.000000 11 H 0.000000 12 C 0.001335 13 H 0.000000 14 C -0.001200 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 766.8022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2207 Y= 0.3730 Z= 0.0709 Tot= 0.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3206 YY= -37.4078 ZZ= -39.2425 XY= 1.5480 XZ= -1.0307 YZ= 0.4214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3303 YY= 1.5825 ZZ= -0.2522 XY= 1.5480 XZ= -1.0307 YZ= 0.4214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5550 YYY= -0.3086 ZZZ= 0.4342 XYY= 0.5739 XXY= -3.6408 XXZ= 0.6600 XZZ= -6.6205 YZZ= 1.4698 YYZ= -0.3992 XYZ= -0.4203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.0267 YYYY= -219.3752 ZZZZ= -79.9643 XXXY= 16.0341 XXXZ= -12.9600 YYYX= -2.9313 YYYZ= -0.8277 ZZZX= -0.9187 ZZZY= 2.9630 XXYY= -148.8926 XXZZ= -144.8008 YYZZ= -52.3849 XXYZ= -0.7656 YYXZ= -1.9216 ZZXY= 5.1558 N-N= 2.173976982343D+02 E-N=-9.729133390152D+02 KE= 2.311307718523D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029328810 0.041468791 -0.018641838 2 1 -0.003222450 -0.004317329 0.001717799 3 1 -0.001957403 -0.005034984 0.002124887 4 6 -0.042614463 -0.035967537 0.023218850 5 1 -0.000167638 0.004076897 -0.001684962 6 6 0.027979335 -0.012267308 -0.000612593 7 1 -0.006801089 0.002383445 -0.008714507 8 1 -0.008157804 -0.001687586 0.005444539 9 6 0.002833283 -0.004877915 -0.029758316 10 1 -0.004628902 0.010532317 0.002314482 11 1 0.005180328 0.000501010 0.007331042 12 6 0.047485371 -0.001950202 0.032269714 13 1 -0.005291581 0.000679173 -0.001168710 14 6 -0.050523472 0.007649460 -0.015306090 15 1 0.005045427 -0.000262573 -0.000015143 16 1 0.005512246 -0.000925658 0.001480847 ------------------------------------------------------------------- Cartesian Forces: Max 0.050523472 RMS 0.017790467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042353621 RMS 0.009352163 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=-1.68418074D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11071510 RMS(Int)= 0.00257286 Iteration 2 RMS(Cart)= 0.00503535 RMS(Int)= 0.00028447 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00028438 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00214 0.00000 0.00551 0.00551 2.02752 R2 2.02201 0.00241 0.00000 0.00619 0.00619 2.02820 R3 2.56096 -0.04235 0.00000 -0.07616 -0.07616 2.48480 R4 2.02201 0.00032 0.00000 0.00083 0.00083 2.02283 R5 2.91018 -0.00950 0.00000 -0.03144 -0.03144 2.87874 R6 2.02201 0.01123 0.00000 0.02885 0.02885 2.05086 R7 2.02201 0.00935 0.00000 0.02403 0.02403 2.04604 R8 2.91018 0.01178 0.00000 0.03900 0.03900 2.94918 R9 2.02201 0.01158 0.00000 0.02975 0.02975 2.05175 R10 2.02201 0.00879 0.00000 0.02258 0.02258 2.04459 R11 2.91018 -0.01208 0.00000 -0.04001 -0.04001 2.87017 R12 2.02201 0.00308 0.00000 0.00791 0.00791 2.02992 R13 2.56096 -0.04200 0.00000 -0.07552 -0.07552 2.48544 R14 2.02201 0.00184 0.00000 0.00473 0.00473 2.02674 R15 2.02201 0.00226 0.00000 0.00580 0.00580 2.02781 A1 2.09440 -0.00707 0.00000 -0.03997 -0.03997 2.05443 A2 2.09440 0.00349 0.00000 0.01974 0.01974 2.11413 A3 2.09440 0.00358 0.00000 0.02023 0.02023 2.11462 A4 2.09440 -0.00249 0.00000 -0.00429 -0.00429 2.09010 A5 2.09440 0.01366 0.00000 0.05766 0.05766 2.15205 A6 2.09440 -0.01117 0.00000 -0.05337 -0.05337 2.04102 A7 1.91063 -0.00319 0.00000 0.00051 -0.00037 1.91026 A8 1.91063 -0.00685 0.00000 -0.03647 -0.03672 1.87392 A9 1.91063 0.01622 0.00000 0.07701 0.07659 1.98722 A10 1.91063 0.00089 0.00000 -0.02435 -0.02480 1.88583 A11 1.91063 -0.00449 0.00000 -0.01048 -0.01139 1.89924 A12 1.91063 -0.00257 0.00000 -0.00621 -0.00578 1.90485 A13 1.91063 -0.00346 0.00000 -0.01530 -0.01496 1.89567 A14 1.91063 -0.00211 0.00000 0.00402 0.00344 1.91408 A15 1.91063 0.01337 0.00000 0.06351 0.06318 1.97382 A16 1.91063 0.00069 0.00000 -0.02043 -0.02074 1.88989 A17 1.91063 -0.00471 0.00000 -0.02483 -0.02479 1.88584 A18 1.91063 -0.00378 0.00000 -0.00697 -0.00799 1.90264 A19 2.09440 -0.01262 0.00000 -0.05982 -0.05982 2.03458 A20 2.09440 0.01612 0.00000 0.06806 0.06806 2.16245 A21 2.09440 -0.00350 0.00000 -0.00824 -0.00824 2.08615 A22 2.09440 0.00274 0.00000 0.01550 0.01550 2.10989 A23 2.09440 0.00401 0.00000 0.02268 0.02267 2.11707 A24 2.09440 -0.00675 0.00000 -0.03818 -0.03818 2.05622 D1 0.00000 -0.00022 0.00000 -0.00422 -0.00418 -0.00418 D2 3.14159 -0.00036 0.00000 -0.00918 -0.00922 3.13237 D3 -3.14159 -0.00029 0.00000 -0.00586 -0.00583 3.13577 D4 0.00000 -0.00044 0.00000 -0.01083 -0.01087 -0.01087 D5 -1.57080 0.00191 0.00000 -0.00365 -0.00357 -1.57437 D6 0.52360 -0.00315 0.00000 -0.05550 -0.05508 0.46852 D7 2.61799 -0.00056 0.00000 -0.03828 -0.03887 2.57913 D8 1.57080 0.00177 0.00000 -0.00862 -0.00848 1.56232 D9 -2.61799 -0.00329 0.00000 -0.06046 -0.05999 -2.67798 D10 -0.52360 -0.00071 0.00000 -0.04325 -0.04378 -0.56738 D11 3.14159 0.00288 0.00000 0.06693 0.06688 -3.07471 D12 -1.04720 0.00031 0.00000 0.03501 0.03475 -1.01244 D13 1.04720 0.00257 0.00000 0.06782 0.06799 1.11519 D14 1.04720 -0.00040 0.00000 0.02558 0.02551 1.07271 D15 3.14159 -0.00297 0.00000 -0.00635 -0.00662 3.13497 D16 -1.04720 -0.00071 0.00000 0.02646 0.02662 -1.02058 D17 -1.04720 0.00284 0.00000 0.06562 0.06572 -0.98147 D18 1.04720 0.00027 0.00000 0.03370 0.03359 1.08079 D19 -3.14159 0.00253 0.00000 0.06651 0.06683 -3.07477 D20 1.04720 -0.00093 0.00000 -0.02235 -0.02254 1.02465 D21 -2.09440 -0.00102 0.00000 -0.02527 -0.02543 -2.11983 D22 -1.04720 -0.00200 0.00000 -0.02730 -0.02706 -1.07425 D23 2.09440 -0.00209 0.00000 -0.03022 -0.02994 2.06445 D24 3.14159 0.00235 0.00000 0.01719 0.01709 -3.12450 D25 0.00000 0.00227 0.00000 0.01427 0.01421 0.01421 D26 0.00000 -0.00024 0.00000 -0.00497 -0.00494 -0.00494 D27 3.14159 -0.00007 0.00000 -0.00105 -0.00103 3.14057 D28 -3.14159 -0.00032 0.00000 -0.00789 -0.00791 3.13368 D29 0.00000 -0.00015 0.00000 -0.00397 -0.00399 -0.00399 Item Value Threshold Converged? Maximum Force 0.042354 0.000450 NO RMS Force 0.009352 0.000300 NO Maximum Displacement 0.383692 0.001800 NO RMS Displacement 0.108112 0.001200 NO Predicted change in Energy=-9.155120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226175 -2.363090 0.240656 2 1 0 -2.759141 -3.328001 0.196248 3 1 0 -4.206615 -2.302611 0.673096 4 6 0 -2.617318 -1.291424 -0.217369 5 1 0 -1.637284 -1.376777 -0.639367 6 6 0 -3.238248 0.099376 -0.189893 7 1 0 -3.789932 0.267060 -1.109311 8 1 0 -3.941927 0.122959 0.632638 9 6 0 -2.200306 1.250622 -0.008505 10 1 0 -2.736362 2.191739 0.067515 11 1 0 -1.646459 1.100425 0.908722 12 6 0 -1.221986 1.358357 -1.165279 13 1 0 -1.644979 1.526261 -2.138296 14 6 0 0.083062 1.261443 -1.033731 15 1 0 0.529057 1.101142 -0.071622 16 1 0 0.736363 1.343193 -1.881076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072915 0.000000 3 H 1.073277 1.836842 0.000000 4 C 1.314900 2.082987 2.083576 0.000000 5 H 2.066841 2.400852 3.030048 1.070437 0.000000 6 C 2.499851 3.482177 2.729840 1.523363 2.223542 7 H 3.009638 3.961247 3.154966 2.144634 2.748989 8 H 2.616561 3.674037 2.440305 2.116030 3.029618 9 C 3.764758 4.617143 4.137067 2.584478 2.760110 10 H 4.584361 5.521288 4.767343 3.496821 3.800258 11 H 3.864939 4.621325 4.265041 2.816309 2.921164 12 C 4.454503 5.116498 5.068562 3.141150 2.816028 13 H 4.825624 5.500483 5.396867 3.546090 3.267182 14 C 5.070735 5.536602 5.832416 3.804686 3.174165 15 H 5.118612 5.522798 5.879347 3.955413 3.339977 16 H 5.825804 6.193050 6.651971 4.577806 3.817627 6 7 8 9 10 6 C 0.000000 7 H 1.085266 0.000000 8 H 1.082718 1.754496 0.000000 9 C 1.560639 2.169350 2.171619 0.000000 10 H 2.167056 2.489843 2.460203 1.085742 0.000000 11 H 2.177809 3.059646 2.510146 1.081948 1.756839 12 C 2.569382 2.790771 3.486659 1.518829 2.123120 13 H 2.893231 2.691695 3.863069 2.218192 2.549427 14 C 3.618503 3.999324 4.502607 2.502993 3.166598 15 H 3.900014 4.519530 4.630607 2.734182 3.445536 16 H 4.494966 4.716039 5.449231 3.484123 4.071468 11 12 13 14 15 11 H 0.000000 12 C 2.132648 0.000000 13 H 3.076631 1.074187 0.000000 14 C 2.605819 1.315237 2.067926 0.000000 15 H 2.386199 2.080480 3.029570 1.072502 0.000000 16 H 3.676921 2.085120 2.402179 1.073069 1.837304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.674476 -0.628625 -0.071392 2 1 0 3.104245 -1.610813 -0.113244 3 1 0 3.335605 0.210306 -0.176393 4 6 0 1.381992 -0.458915 0.100790 5 1 0 0.742459 -1.311821 0.197655 6 6 0 0.721454 0.911546 0.179275 7 1 0 0.697599 1.242571 1.212549 8 1 0 1.340976 1.601410 -0.379794 9 6 0 -0.729558 0.946726 -0.394242 10 1 0 -1.091402 1.969792 -0.359055 11 1 0 -0.720721 0.625171 -1.427265 12 6 0 -1.699861 0.077236 0.386361 13 1 0 -1.815824 0.304120 1.429890 14 6 0 -2.387887 -0.911103 -0.142463 15 1 0 -2.294410 -1.151899 -1.183395 16 1 0 -3.062228 -1.500024 0.449072 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5900419 1.8041564 1.5664045 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 216.0399990905 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) = -231.690469544 A.U. after 12 cycles Convg = 0.2958D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002108566 0.000766039 -0.000049944 2 1 -0.001957950 -0.001163545 0.000722422 3 1 -0.000919135 -0.002711933 0.001144521 4 6 -0.001739417 0.006782219 0.000633376 5 1 0.002727832 0.001386921 -0.002700473 6 6 0.006706860 -0.001956545 0.000817761 7 1 -0.000059553 0.000648923 -0.000905974 8 1 -0.002565893 0.003568845 -0.000717831 9 6 0.000607617 -0.003175290 -0.006224969 10 1 -0.001699993 -0.000577243 0.001940230 11 1 -0.000718402 -0.000052869 0.002009863 12 6 -0.003824940 -0.003162988 0.004542370 13 1 -0.002490968 0.000052204 -0.001001966 14 6 -0.001214722 -0.000014213 -0.001588495 15 1 0.003153750 -0.000571877 -0.000039894 16 1 0.001886349 0.000181355 0.001419002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782219 RMS 0.002457990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008138413 RMS 0.002361814 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= 8.95D-01 RLast= 2.94D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00244 0.01246 0.01247 Eigenvalues --- 0.02679 0.02681 0.02681 0.02684 0.03877 Eigenvalues --- 0.03961 0.05292 0.05316 0.09308 0.09478 Eigenvalues --- 0.12793 0.12936 0.14642 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.20602 0.22000 Eigenvalues --- 0.22020 0.24434 0.27699 0.28519 0.30242 Eigenvalues --- 0.36594 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37625 Eigenvalues --- 0.53928 0.583591000.000001000.000001000.00000 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=-2.36860900D-03. Quartic linear search produced a step of -0.01966. Iteration 1 RMS(Cart)= 0.08025843 RMS(Int)= 0.00256711 Iteration 2 RMS(Cart)= 0.00340112 RMS(Int)= 0.00006777 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00006754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 0.00016 -0.00011 0.00110 0.00099 2.02851 R2 2.02820 0.00115 -0.00012 0.00374 0.00362 2.03182 R3 2.48480 0.00352 0.00150 -0.00296 -0.00146 2.48334 R4 2.02283 0.00345 -0.00002 0.00907 0.00906 2.03189 R5 2.87874 -0.00453 0.00062 -0.01917 -0.01855 2.86019 R6 2.05086 0.00090 -0.00057 0.00586 0.00529 2.05615 R7 2.04604 0.00120 -0.00047 0.00605 0.00558 2.05162 R8 2.94918 -0.00814 -0.00077 -0.02280 -0.02356 2.92562 R9 2.05175 0.00047 -0.00058 0.00487 0.00428 2.05604 R10 2.04459 0.00134 -0.00044 0.00625 0.00581 2.05039 R11 2.87017 -0.00439 0.00079 -0.01976 -0.01897 2.85120 R12 2.02992 0.00190 -0.00016 0.00590 0.00574 2.03566 R13 2.48544 0.00380 0.00148 -0.00238 -0.00089 2.48454 R14 2.02674 0.00136 -0.00009 0.00412 0.00402 2.03076 R15 2.02781 0.00004 -0.00011 0.00082 0.00070 2.02851 A1 2.05443 -0.00352 0.00079 -0.02603 -0.02524 2.02918 A2 2.11413 0.00126 -0.00039 0.01000 0.00961 2.12374 A3 2.11462 0.00226 -0.00040 0.01603 0.01563 2.13026 A4 2.09010 0.00038 0.00008 0.00418 0.00425 2.09435 A5 2.15205 0.00303 -0.00113 0.02032 0.01917 2.17122 A6 2.04102 -0.00341 0.00105 -0.02455 -0.02352 2.01751 A7 1.91026 0.00166 0.00001 0.00089 0.00068 1.91095 A8 1.87392 0.00504 0.00072 0.03805 0.03879 1.91270 A9 1.98722 -0.00677 -0.00151 -0.01987 -0.02138 1.96584 A10 1.88583 -0.00146 0.00049 -0.01039 -0.01004 1.87580 A11 1.89924 0.00186 0.00022 -0.00446 -0.00434 1.89490 A12 1.90485 -0.00013 0.00011 -0.00370 -0.00344 1.90142 A13 1.89567 0.00000 0.00029 -0.00970 -0.00934 1.88633 A14 1.91408 0.00070 -0.00007 -0.00300 -0.00299 1.91108 A15 1.97382 -0.00525 -0.00124 -0.01479 -0.01597 1.95785 A16 1.88989 -0.00107 0.00041 -0.00810 -0.00791 1.88198 A17 1.88584 0.00316 0.00049 0.01964 0.02002 1.90586 A18 1.90264 0.00259 0.00016 0.01619 0.01628 1.91893 A19 2.03458 -0.00340 0.00118 -0.02531 -0.02414 2.01044 A20 2.16245 0.00297 -0.00134 0.02135 0.02001 2.18246 A21 2.08615 0.00043 0.00016 0.00397 0.00413 2.09028 A22 2.10989 0.00232 -0.00030 0.01582 0.01551 2.12540 A23 2.11707 0.00119 -0.00045 0.00989 0.00944 2.12651 A24 2.05622 -0.00351 0.00075 -0.02572 -0.02497 2.03125 D1 -0.00418 -0.00020 0.00008 -0.00448 -0.00435 -0.00853 D2 3.13237 -0.00037 0.00018 -0.01605 -0.01591 3.11646 D3 3.13577 -0.00012 0.00011 -0.00212 -0.00196 3.13381 D4 -0.01087 -0.00029 0.00021 -0.01368 -0.01352 -0.02438 D5 -1.57437 -0.00162 0.00007 -0.15233 -0.15234 -1.72671 D6 0.46852 0.00033 0.00108 -0.14302 -0.14185 0.32667 D7 2.57913 -0.00057 0.00076 -0.13345 -0.13279 2.44634 D8 1.56232 -0.00178 0.00017 -0.16353 -0.16337 1.39894 D9 -2.67798 0.00017 0.00118 -0.15421 -0.15288 -2.83087 D10 -0.56738 -0.00072 0.00086 -0.14465 -0.14382 -0.71120 D11 -3.07471 -0.00038 -0.00131 0.02166 0.02039 -3.05431 D12 -1.01244 -0.00126 -0.00068 0.00448 0.00384 -1.00860 D13 1.11519 -0.00102 -0.00134 0.01297 0.01165 1.12684 D14 1.07271 0.00074 -0.00050 0.03739 0.03687 1.10958 D15 3.13497 -0.00015 0.00013 0.02022 0.02031 -3.12790 D16 -1.02058 0.00009 -0.00052 0.02870 0.02813 -0.99245 D17 -0.98147 0.00151 -0.00129 0.05451 0.05323 -0.92824 D18 1.08079 0.00062 -0.00066 0.03733 0.03667 1.11747 D19 -3.07477 0.00086 -0.00131 0.04582 0.04449 -3.03028 D20 1.02465 0.00000 0.00044 0.02152 0.02196 1.04661 D21 -2.11983 0.00002 0.00050 0.02208 0.02257 -2.09726 D22 -1.07425 0.00113 0.00053 0.02952 0.03019 -1.04407 D23 2.06445 0.00114 0.00059 0.03008 0.03080 2.09525 D24 -3.12450 -0.00078 -0.00034 0.01936 0.01891 -3.10559 D25 0.01421 -0.00076 -0.00028 0.01992 0.01952 0.03372 D26 -0.00494 0.00033 0.00010 0.01024 0.01033 0.00539 D27 3.14057 0.00041 0.00002 0.01342 0.01344 -3.12918 D28 3.13368 0.00034 0.00016 0.01077 0.01093 -3.13857 D29 -0.00399 0.00043 0.00008 0.01395 0.01404 0.01004 Item Value Threshold Converged? Maximum Force 0.008138 0.000450 NO RMS Force 0.002362 0.000300 NO Maximum Displacement 0.265082 0.001800 NO RMS Displacement 0.080577 0.001200 NO Predicted change in Energy=-1.376277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161902 -2.331385 0.280668 2 1 0 -2.687434 -3.292080 0.215716 3 1 0 -4.095858 -2.296976 0.812251 4 6 0 -2.628039 -1.259900 -0.261395 5 1 0 -1.688622 -1.330837 -0.779642 6 6 0 -3.257526 0.116266 -0.234244 7 1 0 -3.763273 0.302823 -1.179391 8 1 0 -4.006773 0.158415 0.550316 9 6 0 -2.220278 1.241385 0.000396 10 1 0 -2.758377 2.182216 0.095509 11 1 0 -1.696660 1.062323 0.933686 12 6 0 -1.230099 1.348539 -1.132967 13 1 0 -1.658987 1.561618 -2.097885 14 6 0 0.071448 1.205228 -1.014469 15 1 0 0.533229 0.989622 -0.068370 16 1 0 0.730901 1.303416 -1.855752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073440 0.000000 3 H 1.075192 1.824758 0.000000 4 C 1.314124 2.088281 2.093498 0.000000 5 H 2.072658 2.415541 3.043408 1.075229 0.000000 6 C 2.503054 3.484866 2.760741 1.513547 2.202959 7 H 3.071234 4.003384 3.291839 2.138592 2.670734 8 H 2.643033 3.709249 2.470929 2.138083 3.059491 9 C 3.705387 4.562554 4.086185 2.547789 2.739971 10 H 4.535385 5.476075 4.729243 3.463023 3.775157 11 H 3.753748 4.523045 4.129865 2.772797 2.943259 12 C 4.389997 5.047585 5.028541 3.085098 2.741193 13 H 4.803305 5.474379 5.412575 3.503244 3.178825 14 C 4.963825 5.417616 5.741844 3.732453 3.095902 15 H 4.980453 5.365291 5.745056 3.884743 3.290450 16 H 5.738465 6.090531 6.586248 4.516086 3.735156 6 7 8 9 10 6 C 0.000000 7 H 1.088065 0.000000 8 H 1.085671 1.752722 0.000000 9 C 1.548171 2.157227 2.160278 0.000000 10 H 2.150822 2.483405 2.420974 1.088008 0.000000 11 H 2.166884 3.051692 2.510109 1.085020 1.756117 12 C 2.537057 2.740921 3.458288 1.508790 2.130682 13 H 2.849127 2.618437 3.807105 2.195536 2.530766 14 C 3.588406 3.942920 4.491799 2.506644 3.192878 15 H 3.893596 4.490656 4.656748 2.765848 3.504827 16 H 4.466113 4.653627 5.435600 3.486917 4.093260 11 12 13 14 15 11 H 0.000000 12 C 2.137909 0.000000 13 H 3.072643 1.077224 0.000000 14 C 2.634755 1.314764 2.072488 0.000000 15 H 2.445774 2.090817 3.041697 1.074631 0.000000 16 H 3.705691 2.090448 2.415959 1.073441 1.825452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620725 -0.655147 0.104645 2 1 0 -3.035910 -1.645043 0.104561 3 1 0 -3.300620 0.145926 0.332821 4 6 0 -1.351968 -0.438846 -0.160669 5 1 0 -0.699596 -1.265568 -0.377599 6 6 0 -0.709679 0.930839 -0.208131 7 1 0 -0.633579 1.260457 -1.242272 8 1 0 -1.336641 1.645262 0.316465 9 6 0 0.705222 0.947504 0.420046 10 1 0 1.058987 1.976362 0.428059 11 1 0 0.648683 0.607613 1.448903 12 6 0 1.680889 0.093378 -0.351310 13 1 0 1.828774 0.380489 -1.378982 14 6 0 2.335017 -0.936174 0.139347 15 1 0 2.210116 -1.252378 1.158781 16 1 0 3.027251 -1.502454 -0.454299 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3531059 1.8700356 1.6094632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1622120796 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) = -231.691929698 A.U. after 13 cycles Convg = 0.5312D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586285 -0.002240651 0.001954392 2 1 0.000077186 -0.000079411 0.000388518 3 1 0.000115899 -0.000112151 -0.000210977 4 6 -0.000073084 0.003506411 -0.001615872 5 1 -0.000523059 -0.000057977 -0.000597211 6 6 -0.000380836 -0.001405191 0.000701082 7 1 0.000562177 -0.000225943 0.000079271 8 1 -0.000318287 -0.000424754 -0.001385825 9 6 0.000945446 0.000329281 0.001706840 10 1 0.001127796 -0.000406807 -0.000006475 11 1 -0.000578241 0.000163238 -0.000302528 12 6 -0.003079570 0.001174023 -0.000708597 13 1 0.000236551 0.000192150 -0.000169266 14 6 0.002360699 -0.000205706 0.000206335 15 1 0.000095836 0.000228438 -0.000025477 16 1 0.000017773 -0.000434948 -0.000014210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506411 RMS 0.001054258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003022270 RMS 0.000655177 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.06D+00 RLast= 3.93D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00186 0.00237 0.00244 0.01263 0.01276 Eigenvalues --- 0.02681 0.02681 0.02683 0.02746 0.03948 Eigenvalues --- 0.04061 0.05344 0.05354 0.09128 0.09656 Eigenvalues --- 0.12601 0.13001 0.15114 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16080 0.20501 0.21980 Eigenvalues --- 0.22048 0.24146 0.27535 0.28603 0.32441 Eigenvalues --- 0.37101 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37487 0.37765 Eigenvalues --- 0.53951 0.582431000.000001000.000001000.00000 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=-8.63321500D-04. Quartic linear search produced a step of 0.25063. Iteration 1 RMS(Cart)= 0.09662014 RMS(Int)= 0.00699105 Iteration 2 RMS(Cart)= 0.01133069 RMS(Int)= 0.00007475 Iteration 3 RMS(Cart)= 0.00011612 RMS(Int)= 0.00002534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 0.00008 0.00025 0.00026 0.00051 2.02902 R2 2.03182 -0.00021 0.00091 -0.00073 0.00018 2.03200 R3 2.48334 0.00302 -0.00037 0.00590 0.00553 2.48886 R4 2.03189 -0.00017 0.00227 -0.00084 0.00143 2.03332 R5 2.86019 -0.00133 -0.00465 -0.00498 -0.00963 2.85056 R6 2.05615 -0.00037 0.00133 -0.00109 0.00023 2.05638 R7 2.05162 -0.00080 0.00140 -0.00248 -0.00108 2.05054 R8 2.92562 0.00161 -0.00591 0.00776 0.00185 2.92747 R9 2.05604 -0.00091 0.00107 -0.00273 -0.00165 2.05438 R10 2.05039 -0.00057 0.00146 -0.00178 -0.00032 2.05007 R11 2.85120 0.00036 -0.00475 0.00181 -0.00294 2.84826 R12 2.03566 0.00010 0.00144 0.00015 0.00159 2.03725 R13 2.48454 0.00251 -0.00022 0.00478 0.00456 2.48910 R14 2.03076 -0.00003 0.00101 -0.00019 0.00082 2.03157 R15 2.02851 -0.00002 0.00018 -0.00003 0.00014 2.02865 A1 2.02918 -0.00017 -0.00633 -0.00065 -0.00698 2.02220 A2 2.12374 0.00019 0.00241 0.00115 0.00355 2.12729 A3 2.13026 -0.00001 0.00392 -0.00049 0.00342 2.13367 A4 2.09435 -0.00018 0.00106 -0.00080 0.00018 2.09453 A5 2.17122 0.00054 0.00480 0.00272 0.00744 2.17866 A6 2.01751 -0.00036 -0.00589 -0.00156 -0.00754 2.00997 A7 1.91095 0.00006 0.00017 -0.00102 -0.00091 1.91004 A8 1.91270 -0.00006 0.00972 -0.00391 0.00583 1.91853 A9 1.96584 -0.00066 -0.00536 -0.00148 -0.00684 1.95900 A10 1.87580 -0.00031 -0.00252 -0.00305 -0.00561 1.87019 A11 1.89490 0.00040 -0.00109 0.00390 0.00277 1.89768 A12 1.90142 0.00058 -0.00086 0.00556 0.00474 1.90616 A13 1.88633 0.00079 -0.00234 0.00608 0.00375 1.89008 A14 1.91108 -0.00024 -0.00075 0.00005 -0.00068 1.91040 A15 1.95785 -0.00028 -0.00400 0.00041 -0.00358 1.95427 A16 1.88198 -0.00024 -0.00198 -0.00335 -0.00537 1.87661 A17 1.90586 -0.00064 0.00502 -0.00941 -0.00441 1.90145 A18 1.91893 0.00061 0.00408 0.00598 0.01005 1.92897 A19 2.01044 0.00035 -0.00605 0.00276 -0.00331 2.00713 A20 2.18246 -0.00012 0.00502 -0.00075 0.00425 2.18671 A21 2.09028 -0.00023 0.00103 -0.00199 -0.00097 2.08931 A22 2.12540 0.00007 0.00389 0.00008 0.00396 2.12936 A23 2.12651 0.00005 0.00237 0.00023 0.00259 2.12911 A24 2.03125 -0.00012 -0.00626 -0.00027 -0.00653 2.02472 D1 -0.00853 0.00015 -0.00109 -0.00063 -0.00174 -0.01027 D2 3.11646 0.00046 -0.00399 0.02709 0.02312 3.13958 D3 3.13381 -0.00003 -0.00049 -0.00841 -0.00892 3.12490 D4 -0.02438 0.00028 -0.00339 0.01932 0.01594 -0.00844 D5 -1.72671 -0.00057 -0.03818 -0.18935 -0.22752 -1.95423 D6 0.32667 -0.00094 -0.03555 -0.19594 -0.23145 0.09522 D7 2.44634 -0.00069 -0.03328 -0.19261 -0.22590 2.22043 D8 1.39894 -0.00027 -0.04095 -0.16271 -0.20368 1.19526 D9 -2.83087 -0.00064 -0.03832 -0.16930 -0.20760 -3.03847 D10 -0.71120 -0.00039 -0.03605 -0.16597 -0.20206 -0.91326 D11 -3.05431 0.00003 0.00511 0.05855 0.06368 -2.99064 D12 -1.00860 0.00006 0.00096 0.05803 0.05900 -0.94961 D13 1.12684 0.00047 0.00292 0.06596 0.06889 1.19573 D14 1.10958 0.00010 0.00924 0.05809 0.06733 1.17691 D15 -3.12790 0.00013 0.00509 0.05757 0.06265 -3.06525 D16 -0.99245 0.00054 0.00705 0.06550 0.07255 -0.91991 D17 -0.92824 -0.00008 0.01334 0.05652 0.06986 -0.85838 D18 1.11747 -0.00005 0.00919 0.05599 0.06518 1.18265 D19 -3.03028 0.00037 0.01115 0.06393 0.07508 -2.95520 D20 1.04661 0.00011 0.00550 -0.00353 0.00197 1.04859 D21 -2.09726 0.00024 0.00566 0.00744 0.01310 -2.08416 D22 -1.04407 -0.00027 0.00757 -0.00511 0.00248 -1.04158 D23 2.09525 -0.00014 0.00772 0.00586 0.01361 2.10886 D24 -3.10559 0.00004 0.00474 0.00106 0.00577 -3.09982 D25 0.03372 0.00017 0.00489 0.01203 0.01690 0.05062 D26 0.00539 -0.00026 0.00259 -0.01467 -0.01208 -0.00669 D27 -3.12918 -0.00044 0.00337 -0.02194 -0.01858 3.13543 D28 -3.13857 -0.00013 0.00274 -0.00322 -0.00048 -3.13905 D29 0.01004 -0.00030 0.00352 -0.01050 -0.00697 0.00307 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.361976 0.001800 NO RMS Displacement 0.104674 0.001200 NO Predicted change in Energy=-6.356519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118422 -2.298798 0.354408 2 1 0 -2.649768 -3.263463 0.303037 3 1 0 -3.972386 -2.226158 1.003800 4 6 0 -2.667675 -1.268948 -0.331782 5 1 0 -1.800511 -1.378424 -0.959305 6 6 0 -3.274453 0.111933 -0.311438 7 1 0 -3.717781 0.326998 -1.281676 8 1 0 -4.073200 0.154080 0.421823 9 6 0 -2.227894 1.207623 0.011122 10 1 0 -2.753140 2.147484 0.161574 11 1 0 -1.723280 0.963171 0.939835 12 6 0 -1.228498 1.378650 -1.104096 13 1 0 -1.650504 1.663488 -2.054362 14 6 0 0.071820 1.199288 -0.994753 15 1 0 0.531367 0.912980 -0.065988 16 1 0 0.736076 1.330769 -1.827770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073711 0.000000 3 H 1.075287 1.821096 0.000000 4 C 1.317050 2.093181 2.098166 0.000000 5 H 2.076010 2.422419 3.047864 1.075985 0.000000 6 C 2.505857 3.487278 2.771936 1.508451 2.193947 7 H 3.151318 4.067355 3.436107 2.133556 2.586178 8 H 2.633013 3.704035 2.452427 2.137389 3.069398 9 C 3.633989 4.500423 3.977375 2.538581 2.795001 10 H 4.465427 5.413783 4.617862 3.452928 3.820459 11 H 3.595774 4.373594 3.903125 2.737014 3.015919 12 C 4.384367 5.054626 4.996678 3.110864 2.819508 13 H 4.863812 5.552540 5.465605 3.549802 3.236492 14 C 4.922853 5.385856 5.664230 3.746539 3.186139 15 H 4.879878 5.262934 5.593070 3.881408 3.389130 16 H 5.726501 6.091900 6.545161 4.536742 3.811592 6 7 8 9 10 6 C 0.000000 7 H 1.088189 0.000000 8 H 1.085101 1.748751 0.000000 9 C 1.549151 2.160230 2.164205 0.000000 10 H 2.153828 2.515487 2.404984 1.087133 0.000000 11 H 2.167124 3.052517 2.538718 1.084850 1.751827 12 C 2.533538 2.708143 3.452583 1.507234 2.125456 13 H 2.842942 2.580094 3.778791 2.192582 2.521989 14 C 3.584244 3.899268 4.503369 2.510087 3.196336 15 H 3.896946 4.458311 4.692113 2.776019 3.516216 16 H 4.457484 4.598110 5.438235 3.490244 4.098676 11 12 13 14 15 11 H 0.000000 12 C 2.143615 0.000000 13 H 3.075866 1.078066 0.000000 14 C 2.649673 1.317176 2.074765 0.000000 15 H 2.469339 2.095624 3.045891 1.075063 0.000000 16 H 3.720645 2.094169 2.420291 1.073518 1.822177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589525 -0.661950 0.154587 2 1 0 -3.014613 -1.647454 0.123994 3 1 0 -3.224224 0.110593 0.550283 4 6 0 -1.363516 -0.419914 -0.261276 5 1 0 -0.754155 -1.223353 -0.636654 6 6 0 -0.702133 0.935773 -0.250819 7 1 0 -0.555591 1.275102 -1.274311 8 1 0 -1.348160 1.658620 0.236608 9 6 0 0.670465 0.913078 0.467043 10 1 0 1.016578 1.938073 0.574046 11 1 0 0.550015 0.503236 1.464250 12 6 0 1.698438 0.127700 -0.306396 13 1 0 1.905003 0.499318 -1.297081 14 6 0 2.325164 -0.944488 0.132443 15 1 0 2.145943 -1.347989 1.112661 16 1 0 3.045848 -1.467337 -0.467293 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2592989 1.8799172 1.6266750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2334453862 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) = -231.692527820 A.U. after 13 cycles Convg = 0.1770D-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 0.000492172 0.000446018 0.000646033 2 1 0.000412741 0.000338322 -0.000352002 3 1 -0.000106113 0.000648481 -0.000750336 4 6 0.000549479 -0.000521897 0.000204611 5 1 -0.000671387 -0.000611425 -0.000069669 6 6 -0.002620352 -0.000732029 0.000160327 7 1 0.000636913 0.000211818 0.000176559 8 1 0.000311905 -0.000670466 -0.000153739 9 6 0.000453981 0.001498238 0.002111666 10 1 0.000030889 -0.000009719 -0.000230730 11 1 -0.000021507 -0.000229612 -0.000840927 12 6 0.001217479 -0.000534552 -0.001244236 13 1 0.000634360 0.000082312 0.000331864 14 6 -0.000080646 -0.000360501 0.000299712 15 1 -0.000783780 0.000097199 -0.000008089 16 1 -0.000456134 0.000347815 -0.000281044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620352 RMS 0.000721771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001631494 RMS 0.000506198 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= 9.41D-01 RLast= 5.70D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00159 0.00237 0.00288 0.01267 0.01297 Eigenvalues --- 0.02681 0.02681 0.02687 0.02784 0.03996 Eigenvalues --- 0.04168 0.05342 0.05476 0.09097 0.09624 Eigenvalues --- 0.12739 0.12915 0.15580 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16048 0.20576 0.21991 Eigenvalues --- 0.22045 0.24074 0.27564 0.28534 0.32147 Eigenvalues --- 0.37065 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37368 0.37664 Eigenvalues --- 0.53962 0.605841000.000001000.000001000.00000 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=-2.43249307D-04. Quartic linear search produced a step of 0.16213. Iteration 1 RMS(Cart)= 0.06992300 RMS(Int)= 0.00208405 Iteration 2 RMS(Cart)= 0.00310458 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00001010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 -0.00011 0.00008 -0.00025 -0.00016 2.02886 R2 2.03200 -0.00033 0.00003 -0.00087 -0.00084 2.03115 R3 2.48886 -0.00163 0.00090 -0.00421 -0.00331 2.48555 R4 2.03332 -0.00044 0.00023 -0.00119 -0.00096 2.03236 R5 2.85056 0.00000 -0.00156 -0.00071 -0.00227 2.84829 R6 2.05638 -0.00038 0.00004 -0.00075 -0.00071 2.05567 R7 2.05054 -0.00036 -0.00017 -0.00077 -0.00094 2.04960 R8 2.92747 0.00133 0.00030 0.00545 0.00575 2.93322 R9 2.05438 -0.00006 -0.00027 0.00020 -0.00007 2.05431 R10 2.05007 -0.00068 -0.00005 -0.00175 -0.00180 2.04827 R11 2.84826 0.00098 -0.00048 0.00315 0.00267 2.85093 R12 2.03725 -0.00052 0.00026 -0.00140 -0.00114 2.03611 R13 2.48910 -0.00131 0.00074 -0.00354 -0.00280 2.48630 R14 2.03157 -0.00037 0.00013 -0.00101 -0.00087 2.03070 R15 2.02865 -0.00002 0.00002 0.00001 0.00003 2.02869 A1 2.02220 0.00098 -0.00113 0.00603 0.00487 2.02707 A2 2.12729 -0.00030 0.00058 -0.00167 -0.00112 2.12617 A3 2.13367 -0.00068 0.00055 -0.00428 -0.00376 2.12992 A4 2.09453 -0.00017 0.00003 -0.00189 -0.00188 2.09265 A5 2.17866 -0.00072 0.00121 -0.00270 -0.00151 2.17715 A6 2.00997 0.00089 -0.00122 0.00460 0.00336 2.01333 A7 1.91004 0.00046 -0.00015 0.00175 0.00159 1.91163 A8 1.91853 -0.00008 0.00094 -0.00272 -0.00176 1.91677 A9 1.95900 -0.00104 -0.00111 -0.00622 -0.00733 1.95167 A10 1.87019 0.00007 -0.00091 0.00467 0.00376 1.87395 A11 1.89768 -0.00002 0.00045 -0.00168 -0.00124 1.89643 A12 1.90616 0.00066 0.00077 0.00472 0.00549 1.91165 A13 1.89008 0.00023 0.00061 0.00478 0.00539 1.89547 A14 1.91040 -0.00012 -0.00011 -0.00435 -0.00448 1.90592 A15 1.95427 -0.00016 -0.00058 -0.00146 -0.00206 1.95221 A16 1.87661 0.00019 -0.00087 0.00416 0.00330 1.87991 A17 1.90145 0.00011 -0.00072 0.00359 0.00287 1.90432 A18 1.92897 -0.00022 0.00163 -0.00620 -0.00459 1.92438 A19 2.00713 0.00079 -0.00054 0.00389 0.00334 2.01047 A20 2.18671 -0.00067 0.00069 -0.00232 -0.00164 2.18507 A21 2.08931 -0.00012 -0.00016 -0.00149 -0.00167 2.08764 A22 2.12936 -0.00054 0.00064 -0.00339 -0.00275 2.12661 A23 2.12911 -0.00034 0.00042 -0.00197 -0.00156 2.12755 A24 2.02472 0.00088 -0.00106 0.00536 0.00429 2.02901 D1 -0.01027 0.00006 -0.00028 0.00269 0.00241 -0.00786 D2 3.13958 0.00005 0.00375 0.00136 0.00511 -3.13849 D3 3.12490 0.00041 -0.00145 0.01744 0.01600 3.14089 D4 -0.00844 0.00040 0.00258 0.01611 0.01870 0.01026 D5 -1.95423 -0.00043 -0.03689 -0.08361 -0.12049 -2.07472 D6 0.09522 -0.00012 -0.03752 -0.07849 -0.11602 -0.02080 D7 2.22043 -0.00004 -0.03663 -0.07861 -0.11523 2.10520 D8 1.19526 -0.00044 -0.03302 -0.08486 -0.11788 1.07738 D9 -3.03847 -0.00013 -0.03366 -0.07975 -0.11341 3.13131 D10 -0.91326 -0.00005 -0.03276 -0.07986 -0.11262 -1.02588 D11 -2.99064 -0.00002 0.01032 -0.02727 -0.01694 -3.00758 D12 -0.94961 0.00027 0.00957 -0.02200 -0.01243 -0.96204 D13 1.19573 -0.00022 0.01117 -0.03398 -0.02280 1.17293 D14 1.17691 0.00008 0.01092 -0.02431 -0.01340 1.16351 D15 -3.06525 0.00037 0.01016 -0.01904 -0.00889 -3.07414 D16 -0.91991 -0.00011 0.01176 -0.03102 -0.01926 -0.93917 D17 -0.85838 -0.00036 0.01133 -0.03157 -0.02025 -0.87863 D18 1.18265 -0.00007 0.01057 -0.02630 -0.01574 1.16690 D19 -2.95520 -0.00055 0.01217 -0.03828 -0.02611 -2.98131 D20 1.04859 0.00039 0.00032 0.05148 0.05180 1.10039 D21 -2.08416 0.00026 0.00212 0.04019 0.04230 -2.04186 D22 -1.04158 0.00013 0.00040 0.04406 0.04446 -0.99712 D23 2.10886 0.00000 0.00221 0.03276 0.03496 2.14382 D24 -3.09982 -0.00004 0.00094 0.04045 0.04140 -3.05841 D25 0.05062 -0.00017 0.00274 0.02916 0.03191 0.08253 D26 -0.00669 0.00006 -0.00196 0.00578 0.00381 -0.00288 D27 3.13543 0.00025 -0.00301 0.01383 0.01081 -3.13695 D28 -3.13905 -0.00007 -0.00008 -0.00603 -0.00610 3.13803 D29 0.00307 0.00012 -0.00113 0.00202 0.00090 0.00397 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.235397 0.001800 NO RMS Displacement 0.070478 0.001200 NO Predicted change in Energy=-1.510582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.051166 -2.265135 0.380575 2 1 0 -2.576648 -3.225945 0.314637 3 1 0 -3.847819 -2.178548 1.096903 4 6 0 -2.682366 -1.255992 -0.378122 5 1 0 -1.880033 -1.380669 -1.083367 6 6 0 -3.298711 0.118897 -0.338079 7 1 0 -3.735235 0.350065 -1.307276 8 1 0 -4.100606 0.141370 0.391865 9 6 0 -2.251296 1.210906 0.007968 10 1 0 -2.770330 2.154348 0.157288 11 1 0 -1.761792 0.952760 0.939946 12 6 0 -1.229996 1.377431 -1.089866 13 1 0 -1.623256 1.713768 -2.034931 14 6 0 0.059505 1.146723 -0.967342 15 1 0 0.490400 0.813604 -0.040991 16 1 0 0.741099 1.287093 -1.784779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073625 0.000000 3 H 1.074840 1.823419 0.000000 4 C 1.315297 2.090887 2.094062 0.000000 5 H 2.072910 2.417588 3.043415 1.075478 0.000000 6 C 2.502270 3.483588 2.763865 1.507251 2.194721 7 H 3.186858 4.093992 3.490936 2.133372 2.547028 8 H 2.625400 3.696921 2.437827 2.134692 3.069830 9 C 3.586292 4.459321 3.901675 2.533864 2.836390 10 H 4.434023 5.386077 4.562659 3.453234 3.850741 11 H 3.511443 4.303089 3.765798 2.731912 3.090739 12 C 4.329797 4.997717 4.927469 3.090448 2.833674 13 H 4.868805 5.552494 5.468747 3.561769 3.247607 14 C 4.809774 5.264313 5.530436 3.692976 3.187942 15 H 4.711585 5.084408 5.391468 3.803067 3.394161 16 H 5.629241 5.981848 6.432180 4.490665 3.805163 6 7 8 9 10 6 C 0.000000 7 H 1.087811 0.000000 8 H 1.084601 1.750465 0.000000 9 C 1.552195 2.161709 2.170537 0.000000 10 H 2.160472 2.516233 2.424200 1.087096 0.000000 11 H 2.165824 3.050856 2.535508 1.083899 1.753145 12 C 2.535482 2.716426 3.458869 1.508650 2.128761 13 H 2.868809 2.617178 3.807760 2.195618 2.513108 14 C 3.567914 3.892334 4.490512 2.509013 3.207501 15 H 3.863707 4.435576 4.660107 2.770765 3.531185 16 H 4.447211 4.598217 5.430707 3.489151 4.105349 11 12 13 14 15 11 H 0.000000 12 C 2.140862 0.000000 13 H 3.073795 1.077461 0.000000 14 C 2.644332 1.315694 2.071948 0.000000 15 H 2.460481 2.092319 3.041978 1.074600 0.000000 16 H 3.714885 2.091957 2.415534 1.073535 1.824237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531614 -0.687738 0.183234 2 1 0 -2.947870 -1.675256 0.118345 3 1 0 -3.138317 0.050545 0.675301 4 6 0 -1.350534 -0.398655 -0.318252 5 1 0 -0.771905 -1.164624 -0.803154 6 6 0 -0.702580 0.961019 -0.261274 7 1 0 -0.537735 1.327906 -1.271994 8 1 0 -1.364174 1.663263 0.234214 9 6 0 0.660238 0.920101 0.480588 10 1 0 1.014484 1.939472 0.611628 11 1 0 0.517064 0.491564 1.465826 12 6 0 1.693701 0.132841 -0.286354 13 1 0 1.957322 0.538097 -1.249263 14 6 0 2.269414 -0.973314 0.133200 15 1 0 2.035947 -1.406970 1.088292 16 1 0 3.003439 -1.489525 -0.456047 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9770697 1.9377593 1.6635184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7637017838 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) = -231.692642905 A.U. after 11 cycles Convg = 0.4026D-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 -0.000783498 -0.001184631 0.000689197 2 1 0.000202592 0.000196346 0.000036894 3 1 0.000059221 0.000225464 0.000079491 4 6 0.000950044 0.000325734 -0.001364026 5 1 -0.000003059 -0.000126545 0.000392119 6 6 -0.001303737 0.000152471 -0.000534972 7 1 0.000217178 0.000119267 0.000282260 8 1 0.000386529 0.000143807 0.000227550 9 6 0.000361622 0.000018460 0.001076777 10 1 -0.000012021 -0.000280663 -0.000352539 11 1 -0.000022889 -0.000182636 -0.000138669 12 6 -0.000908940 0.001101412 -0.000747783 13 1 0.000045736 -0.000218012 -0.000020359 14 6 0.001219655 -0.000056722 0.000506100 15 1 -0.000192128 -0.000047418 0.000011841 16 1 -0.000216306 -0.000186335 -0.000143882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364026 RMS 0.000542539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001196221 RMS 0.000287114 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= 7.62D-01 RLast= 3.09D-01 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00198 0.00237 0.00295 0.01263 0.01344 Eigenvalues --- 0.02650 0.02682 0.02708 0.02884 0.03983 Eigenvalues --- 0.04422 0.05304 0.05358 0.09062 0.09615 Eigenvalues --- 0.12644 0.12898 0.14380 0.15993 0.16000 Eigenvalues --- 0.16002 0.16014 0.16047 0.20548 0.21832 Eigenvalues --- 0.22039 0.23951 0.27584 0.28564 0.31973 Eigenvalues --- 0.36814 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37380 0.37621 Eigenvalues --- 0.53979 0.627221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.51422554D-05. Quartic linear search produced a step of -0.13441. Iteration 1 RMS(Cart)= 0.00725918 RMS(Int)= 0.00003017 Iteration 2 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 -0.00009 0.00002 -0.00033 -0.00031 2.02855 R2 2.03115 0.00003 0.00011 -0.00019 -0.00007 2.03108 R3 2.48555 0.00120 0.00045 0.00119 0.00163 2.48718 R4 2.03236 -0.00024 0.00013 -0.00086 -0.00074 2.03162 R5 2.84829 0.00069 0.00030 0.00250 0.00281 2.85110 R6 2.05567 -0.00031 0.00010 -0.00113 -0.00103 2.05464 R7 2.04960 -0.00013 0.00013 -0.00059 -0.00046 2.04914 R8 2.93322 0.00033 -0.00077 0.00174 0.00097 2.93419 R9 2.05431 -0.00029 0.00001 -0.00073 -0.00072 2.05359 R10 2.04827 -0.00009 0.00024 -0.00077 -0.00052 2.04775 R11 2.85093 0.00032 -0.00036 0.00206 0.00171 2.85264 R12 2.03611 -0.00007 0.00015 -0.00061 -0.00046 2.03565 R13 2.48630 0.00088 0.00038 0.00091 0.00128 2.48759 R14 2.03070 -0.00005 0.00012 -0.00042 -0.00031 2.03039 R15 2.02869 -0.00005 0.00000 -0.00017 -0.00017 2.02851 A1 2.02707 0.00024 -0.00066 0.00325 0.00259 2.02966 A2 2.12617 -0.00010 0.00015 -0.00118 -0.00103 2.12514 A3 2.12992 -0.00014 0.00050 -0.00203 -0.00153 2.12839 A4 2.09265 0.00008 0.00025 -0.00046 -0.00022 2.09243 A5 2.17715 -0.00063 0.00020 -0.00386 -0.00367 2.17348 A6 2.01333 0.00055 -0.00045 0.00425 0.00378 2.01712 A7 1.91163 0.00017 -0.00021 0.00354 0.00333 1.91496 A8 1.91677 -0.00001 0.00024 -0.00144 -0.00121 1.91556 A9 1.95167 0.00010 0.00099 -0.00204 -0.00105 1.95061 A10 1.87395 0.00017 -0.00050 0.00342 0.00291 1.87686 A11 1.89643 -0.00013 0.00017 -0.00048 -0.00031 1.89612 A12 1.91165 -0.00030 -0.00074 -0.00275 -0.00349 1.90816 A13 1.89547 -0.00024 -0.00072 -0.00153 -0.00225 1.89322 A14 1.90592 -0.00012 0.00060 -0.00081 -0.00021 1.90571 A15 1.95221 0.00032 0.00028 0.00002 0.00030 1.95251 A16 1.87991 0.00021 -0.00044 0.00352 0.00308 1.88299 A17 1.90432 -0.00017 -0.00039 -0.00050 -0.00088 1.90344 A18 1.92438 -0.00001 0.00062 -0.00058 0.00004 1.92442 A19 2.01047 0.00033 -0.00045 0.00276 0.00230 2.01278 A20 2.18507 -0.00055 0.00022 -0.00332 -0.00311 2.18196 A21 2.08764 0.00022 0.00022 0.00056 0.00077 2.08841 A22 2.12661 -0.00011 0.00037 -0.00161 -0.00125 2.12536 A23 2.12755 -0.00014 0.00021 -0.00147 -0.00127 2.12628 A24 2.02901 0.00025 -0.00058 0.00313 0.00254 2.03155 D1 -0.00786 0.00010 -0.00032 0.00118 0.00086 -0.00700 D2 -3.13849 0.00027 -0.00069 0.01026 0.00957 -3.12892 D3 3.14089 -0.00022 -0.00215 -0.00489 -0.00704 3.13386 D4 0.01026 -0.00005 -0.00251 0.00419 0.00167 0.01193 D5 -2.07472 -0.00015 0.01620 -0.01536 0.00083 -2.07389 D6 -0.02080 0.00016 0.01559 -0.00996 0.00563 -0.01516 D7 2.10520 -0.00017 0.01549 -0.01582 -0.00034 2.10486 D8 1.07738 0.00001 0.01584 -0.00662 0.00922 1.08661 D9 3.13131 0.00032 0.01524 -0.00122 0.01403 -3.13785 D10 -1.02588 -0.00001 0.01514 -0.00709 0.00805 -1.01782 D11 -3.00758 0.00007 0.00228 0.00598 0.00825 -2.99933 D12 -0.96204 0.00013 0.00167 0.00888 0.01055 -0.95149 D13 1.17293 0.00024 0.00306 0.00759 0.01065 1.18358 D14 1.16351 -0.00012 0.00180 0.00316 0.00497 1.16848 D15 -3.07414 -0.00007 0.00120 0.00607 0.00726 -3.06687 D16 -0.93917 0.00005 0.00259 0.00478 0.00737 -0.93180 D17 -0.87863 -0.00008 0.00272 0.00088 0.00361 -0.87503 D18 1.16690 -0.00003 0.00212 0.00378 0.00590 1.17281 D19 -2.98131 0.00008 0.00351 0.00250 0.00601 -2.97530 D20 1.10039 -0.00021 -0.00696 -0.00455 -0.01151 1.08887 D21 -2.04186 -0.00003 -0.00569 0.00391 -0.00178 -2.04363 D22 -0.99712 0.00000 -0.00598 -0.00233 -0.00830 -1.00543 D23 2.14382 0.00018 -0.00470 0.00613 0.00143 2.14525 D24 -3.05841 -0.00015 -0.00557 -0.00598 -0.01155 -3.06996 D25 0.08253 0.00003 -0.00429 0.00248 -0.00181 0.08072 D26 -0.00288 -0.00003 -0.00051 -0.00203 -0.00254 -0.00542 D27 -3.13695 -0.00030 -0.00145 -0.00831 -0.00976 3.13648 D28 3.13803 0.00015 0.00082 0.00677 0.00759 -3.13756 D29 0.00397 -0.00012 -0.00012 0.00050 0.00037 0.00434 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.020425 0.001800 NO RMS Displacement 0.007262 0.001200 NO Predicted change in Energy=-2.042028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057607 -2.266072 0.380472 2 1 0 -2.579722 -3.225650 0.324327 3 1 0 -3.858628 -2.174015 1.091169 4 6 0 -2.681412 -1.259246 -0.379171 5 1 0 -1.871053 -1.386103 -1.074182 6 6 0 -3.297321 0.117525 -0.341209 7 1 0 -3.731475 0.352030 -1.310057 8 1 0 -4.097865 0.140848 0.389828 9 6 0 -2.248897 1.207712 0.009785 10 1 0 -2.769570 2.148814 0.165254 11 1 0 -1.756392 0.942552 0.937883 12 6 0 -1.230644 1.383660 -1.090647 13 1 0 -1.626365 1.716436 -2.035670 14 6 0 0.059772 1.153413 -0.969604 15 1 0 0.490140 0.817219 -0.044307 16 1 0 0.738790 1.291552 -1.789442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073460 0.000000 3 H 1.074801 1.824715 0.000000 4 C 1.316161 2.090932 2.093929 0.000000 5 H 2.073228 2.417017 3.043025 1.075088 0.000000 6 C 2.501964 3.483490 2.760059 1.508735 2.198269 7 H 3.188486 4.098480 3.487543 2.136677 2.556934 8 H 2.622115 3.693556 2.430577 2.134938 3.071416 9 C 3.585889 4.456802 3.898295 2.534608 2.836482 10 H 4.429504 5.380168 4.553045 3.452397 3.852165 11 H 3.507012 4.292811 3.762430 2.727307 3.079640 12 C 4.338494 5.006785 4.931903 3.097721 2.842882 13 H 4.873045 5.559019 5.467699 3.565361 3.257312 14 C 4.820128 5.274218 5.538269 3.699138 3.191890 15 H 4.719496 5.089669 5.398942 3.805599 3.389765 16 H 5.637184 5.990463 6.437726 4.493686 3.806929 6 7 8 9 10 6 C 0.000000 7 H 1.087267 0.000000 8 H 1.084357 1.751699 0.000000 9 C 1.552707 2.161530 2.168252 0.000000 10 H 2.158972 2.515997 2.418002 1.086712 0.000000 11 H 2.165919 3.050066 2.534875 1.083622 1.754581 12 C 2.536909 2.714140 3.457939 1.509552 2.128624 13 H 2.867021 2.611438 3.804450 2.197779 2.517526 14 C 3.569036 3.889945 4.489910 2.508407 3.206852 15 H 3.862976 4.431767 4.657869 2.767261 3.527431 16 H 4.445887 4.593014 5.428312 3.488628 4.106619 11 12 13 14 15 11 H 0.000000 12 C 2.141476 0.000000 13 H 3.075357 1.077220 0.000000 14 C 2.642238 1.316373 2.072811 0.000000 15 H 2.455058 2.092076 3.041991 1.074438 0.000000 16 H 3.712955 2.091763 2.415598 1.073444 1.825462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536688 -0.683453 0.181738 2 1 0 -2.952745 -1.671496 0.127115 3 1 0 -3.140327 0.061067 0.668059 4 6 0 -1.352544 -0.401706 -0.318963 5 1 0 -0.773513 -1.174002 -0.792351 6 6 0 -0.702113 0.958492 -0.263429 7 1 0 -0.533308 1.325889 -1.272723 8 1 0 -1.362429 1.660457 0.233621 9 6 0 0.658605 0.915859 0.483248 10 1 0 1.008662 1.935571 0.619592 11 1 0 0.512885 0.479975 1.464577 12 6 0 1.697866 0.136601 -0.285804 13 1 0 1.957429 0.541475 -1.249705 14 6 0 2.274647 -0.970274 0.132515 15 1 0 2.038711 -1.405720 1.086002 16 1 0 3.006000 -1.486331 -0.460014 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0034552 1.9313866 1.6605157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6817557410 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) = -231.692659572 A.U. after 10 cycles Convg = 0.2791D-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 0.000014329 -0.000036880 0.000189019 2 1 -0.000083565 -0.000056239 -0.000021427 3 1 -0.000039778 -0.000074281 -0.000032333 4 6 0.000124433 0.000270314 0.000033121 5 1 -0.000062438 0.000060147 -0.000075076 6 6 -0.000127089 -0.000280834 -0.000266551 7 1 -0.000016715 -0.000013925 0.000078127 8 1 0.000009537 -0.000038482 0.000005682 9 6 0.000282970 0.000271298 -0.000061684 10 1 -0.000003811 -0.000010046 0.000020454 11 1 -0.000015722 0.000039208 0.000024152 12 6 -0.000207542 -0.000290064 0.000035205 13 1 -0.000046153 0.000163068 0.000049809 14 6 0.000056204 -0.000176761 -0.000058028 15 1 0.000062556 0.000122823 0.000034822 16 1 0.000052785 0.000050653 0.000044708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290064 RMS 0.000122344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262113 RMS 0.000071415 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= 8.16D-01 RLast= 4.08D-02 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00204 0.00237 0.00297 0.01260 0.01496 Eigenvalues --- 0.02642 0.02683 0.02739 0.03122 0.03934 Eigenvalues --- 0.04442 0.05307 0.05368 0.09066 0.09576 Eigenvalues --- 0.12573 0.12889 0.14798 0.15992 0.16001 Eigenvalues --- 0.16003 0.16043 0.16072 0.20044 0.21826 Eigenvalues --- 0.22039 0.24041 0.28131 0.28559 0.31444 Eigenvalues --- 0.36648 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37257 0.37363 0.37600 Eigenvalues --- 0.53958 0.614721000.000001000.000001000.00000 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=-2.93620639D-06. Quartic linear search produced a step of -0.15534. Iteration 1 RMS(Cart)= 0.00333599 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 0.00001 0.00005 -0.00004 0.00001 2.02856 R2 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R3 2.48718 0.00024 -0.00025 0.00081 0.00056 2.48774 R4 2.03162 -0.00001 0.00011 -0.00019 -0.00008 2.03154 R5 2.85110 -0.00017 -0.00044 0.00020 -0.00024 2.85086 R6 2.05464 -0.00007 0.00016 -0.00037 -0.00021 2.05442 R7 2.04914 0.00000 0.00007 -0.00011 -0.00004 2.04910 R8 2.93419 0.00026 -0.00015 0.00101 0.00086 2.93505 R9 2.05359 0.00000 0.00011 -0.00019 -0.00008 2.05351 R10 2.04775 0.00000 0.00008 -0.00009 -0.00001 2.04774 R11 2.85264 -0.00015 -0.00026 -0.00005 -0.00032 2.85232 R12 2.03565 0.00002 0.00007 -0.00004 0.00003 2.03568 R13 2.48759 0.00017 -0.00020 0.00061 0.00041 2.48799 R14 2.03039 0.00002 0.00005 -0.00002 0.00002 2.03042 R15 2.02851 0.00001 0.00003 -0.00003 0.00000 2.02852 A1 2.02966 -0.00008 -0.00040 0.00014 -0.00026 2.02940 A2 2.12514 0.00004 0.00016 -0.00003 0.00013 2.12526 A3 2.12839 0.00004 0.00024 -0.00010 0.00013 2.12852 A4 2.09243 0.00009 0.00003 0.00043 0.00047 2.09290 A5 2.17348 0.00000 0.00057 -0.00080 -0.00023 2.17325 A6 2.01712 -0.00009 -0.00059 0.00040 -0.00019 2.01693 A7 1.91496 0.00001 -0.00052 0.00089 0.00037 1.91532 A8 1.91556 -0.00002 0.00019 -0.00070 -0.00051 1.91505 A9 1.95061 -0.00001 0.00016 -0.00002 0.00014 1.95076 A10 1.87686 -0.00001 -0.00045 0.00048 0.00003 1.87689 A11 1.89612 0.00002 0.00005 0.00022 0.00027 1.89639 A12 1.90816 0.00002 0.00054 -0.00084 -0.00030 1.90785 A13 1.89322 0.00000 0.00035 -0.00064 -0.00029 1.89292 A14 1.90571 0.00003 0.00003 0.00021 0.00025 1.90596 A15 1.95251 -0.00005 -0.00005 0.00004 -0.00001 1.95251 A16 1.88299 -0.00003 -0.00048 0.00040 -0.00008 1.88291 A17 1.90344 0.00003 0.00014 -0.00020 -0.00006 1.90338 A18 1.92442 0.00001 -0.00001 0.00019 0.00018 1.92460 A19 2.01278 -0.00008 -0.00036 0.00011 -0.00024 2.01253 A20 2.18196 0.00003 0.00048 -0.00057 -0.00009 2.18187 A21 2.08841 0.00005 -0.00012 0.00048 0.00036 2.08878 A22 2.12536 0.00002 0.00019 -0.00016 0.00003 2.12539 A23 2.12628 0.00004 0.00020 -0.00005 0.00014 2.12642 A24 2.03155 -0.00006 -0.00040 0.00022 -0.00018 2.03137 D1 -0.00700 -0.00004 -0.00013 0.00011 -0.00002 -0.00703 D2 -3.12892 -0.00011 -0.00149 -0.00205 -0.00354 -3.13246 D3 3.13386 0.00009 0.00109 0.00199 0.00308 3.13693 D4 0.01193 0.00003 -0.00026 -0.00018 -0.00044 0.01150 D5 -2.07389 0.00005 -0.00013 0.00501 0.00488 -2.06901 D6 -0.01516 0.00003 -0.00088 0.00571 0.00483 -0.01033 D7 2.10486 0.00003 0.00005 0.00415 0.00420 2.10906 D8 1.08661 -0.00001 -0.00143 0.00293 0.00150 1.08810 D9 -3.13785 -0.00004 -0.00218 0.00363 0.00145 -3.13640 D10 -1.01782 -0.00003 -0.00125 0.00207 0.00082 -1.01701 D11 -2.99933 0.00001 -0.00128 -0.00010 -0.00138 -3.00071 D12 -0.95149 0.00000 -0.00164 0.00013 -0.00151 -0.95300 D13 1.18358 0.00000 -0.00165 0.00055 -0.00111 1.18248 D14 1.16848 0.00000 -0.00077 -0.00134 -0.00212 1.16636 D15 -3.06687 -0.00002 -0.00113 -0.00111 -0.00224 -3.06912 D16 -0.93180 -0.00002 -0.00114 -0.00070 -0.00184 -0.93364 D17 -0.87503 -0.00001 -0.00056 -0.00157 -0.00213 -0.87716 D18 1.17281 -0.00002 -0.00092 -0.00134 -0.00226 1.17055 D19 -2.97530 -0.00002 -0.00093 -0.00092 -0.00186 -2.97716 D20 1.08887 0.00004 0.00179 -0.00107 0.00072 1.08959 D21 -2.04363 -0.00005 0.00028 -0.00449 -0.00421 -2.04785 D22 -1.00543 0.00005 0.00129 -0.00016 0.00113 -1.00430 D23 2.14525 -0.00004 -0.00022 -0.00358 -0.00380 2.14145 D24 -3.06996 0.00005 0.00179 -0.00063 0.00116 -3.06880 D25 0.08072 -0.00004 0.00028 -0.00406 -0.00377 0.07695 D26 -0.00542 -0.00007 0.00039 -0.00128 -0.00088 -0.00631 D27 3.13648 0.00011 0.00152 0.00217 0.00369 3.14017 D28 -3.13756 -0.00016 -0.00118 -0.00484 -0.00601 3.13961 D29 0.00434 0.00001 -0.00006 -0.00139 -0.00144 0.00290 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014895 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-2.052123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059929 -2.267552 0.380247 2 1 0 -2.584519 -3.228256 0.322247 3 1 0 -3.862407 -2.175811 1.089344 4 6 0 -2.681307 -1.259975 -0.377705 5 1 0 -1.871478 -1.387016 -1.073235 6 6 0 -3.296867 0.116816 -0.339779 7 1 0 -3.733009 0.350825 -1.307726 8 1 0 -4.095853 0.140404 0.392921 9 6 0 -2.247612 1.207520 0.009128 10 1 0 -2.768151 2.148875 0.163224 11 1 0 -1.754761 0.943972 0.937497 12 6 0 -1.230091 1.381578 -1.092051 13 1 0 -1.626442 1.713794 -2.037026 14 6 0 0.061170 1.155375 -0.970053 15 1 0 0.492637 0.825102 -0.043123 16 1 0 0.740370 1.295026 -1.789484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073467 0.000000 3 H 1.074805 1.824576 0.000000 4 C 1.316456 2.091275 2.094274 0.000000 5 H 2.073733 2.417843 3.043476 1.075047 0.000000 6 C 2.501956 3.483565 2.760138 1.508610 2.198000 7 H 3.187191 4.097031 3.485194 2.136748 2.557416 8 H 2.621364 3.692830 2.429887 2.134447 3.070907 9 C 3.587996 4.459558 3.901456 2.535007 2.836301 10 H 4.431372 5.382615 4.556094 3.452593 3.851673 11 H 3.511108 4.298199 3.768059 2.728667 3.080612 12 C 4.339599 5.008522 4.933821 3.097438 2.841980 13 H 4.873316 5.559491 5.468341 3.565023 3.256372 14 C 4.825039 5.280713 5.543678 3.702158 3.195235 15 H 4.729109 5.102166 5.408730 3.812271 3.397593 16 H 5.642869 5.997865 6.443595 4.497669 3.811576 6 7 8 9 10 6 C 0.000000 7 H 1.087153 0.000000 8 H 1.084336 1.751609 0.000000 9 C 1.553160 2.162044 2.168416 0.000000 10 H 2.159124 2.515478 2.418575 1.086672 0.000000 11 H 2.166497 3.050625 2.534362 1.083618 1.754494 12 C 2.537144 2.715432 3.458070 1.509384 2.128401 13 H 2.867282 2.612889 3.805021 2.197479 2.516724 14 C 3.571031 3.893215 4.490958 2.508383 3.205686 15 H 3.866525 4.436242 4.659740 2.767298 3.525294 16 H 4.448495 4.597253 5.430018 3.488653 4.105101 11 12 13 14 15 11 H 0.000000 12 C 2.141458 0.000000 13 H 3.075204 1.077238 0.000000 14 C 2.642166 1.316589 2.073234 0.000000 15 H 2.454902 2.092297 3.042355 1.074451 0.000000 16 H 3.712862 2.092038 2.416287 1.073444 1.825371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538690 -0.683180 0.181551 2 1 0 -2.956244 -1.670493 0.125041 3 1 0 -3.143226 0.062120 0.665566 4 6 0 -1.353145 -0.402442 -0.317173 5 1 0 -0.774225 -1.174592 -0.790840 6 6 0 -0.702977 0.957778 -0.262519 7 1 0 -0.536288 1.325900 -1.271778 8 1 0 -1.362769 1.658992 0.236237 9 6 0 0.659320 0.915578 0.482244 10 1 0 1.009651 1.935410 0.616661 11 1 0 0.515270 0.481058 1.464420 12 6 0 1.697083 0.135477 -0.287645 13 1 0 1.955523 0.539976 -1.252026 14 6 0 2.277640 -0.968830 0.132909 15 1 0 2.046698 -1.400580 1.089310 16 1 0 3.010227 -1.484086 -0.458792 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0135248 1.9285757 1.6588152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6443393799 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) = -231.692660805 A.U. after 9 cycles Convg = 0.3022D-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 0.000039209 0.000151411 -0.000173142 2 1 0.000008014 -0.000008289 0.000032707 3 1 0.000027641 -0.000007627 0.000023634 4 6 -0.000173152 -0.000091009 0.000061939 5 1 0.000044025 0.000022042 0.000012520 6 6 0.000061837 -0.000110831 0.000088422 7 1 0.000015987 -0.000006338 -0.000004006 8 1 -0.000032981 0.000009483 -0.000003189 9 6 0.000055607 0.000030291 -0.000134207 10 1 -0.000010484 0.000026597 0.000016683 11 1 -0.000027113 -0.000009149 0.000010191 12 6 0.000148869 0.000042751 0.000144622 13 1 -0.000019009 -0.000072591 -0.000022971 14 6 -0.000161331 0.000138231 -0.000031186 15 1 0.000005726 -0.000077999 -0.000024785 16 1 0.000017156 -0.000036973 0.000002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173152 RMS 0.000073135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192485 RMS 0.000039959 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= 6.01D-01 RLast= 1.51D-02 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00202 0.00237 0.00294 0.01262 0.01625 Eigenvalues --- 0.02657 0.02681 0.02795 0.03887 0.04396 Eigenvalues --- 0.04547 0.05303 0.05365 0.09066 0.09530 Eigenvalues --- 0.12742 0.12886 0.14899 0.15957 0.15998 Eigenvalues --- 0.16003 0.16032 0.16046 0.20308 0.21816 Eigenvalues --- 0.22016 0.23653 0.27535 0.28539 0.30835 Eigenvalues --- 0.36612 0.37194 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37261 0.37393 0.37639 Eigenvalues --- 0.53982 0.647661000.000001000.000001000.00000 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=-4.25024163D-07. Quartic linear search produced a step of -0.28527. Iteration 1 RMS(Cart)= 0.00182118 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00001 0.00000 0.00003 0.00003 2.02859 R2 2.03109 -0.00001 0.00000 0.00000 0.00000 2.03109 R3 2.48774 -0.00019 -0.00016 -0.00008 -0.00024 2.48750 R4 2.03154 0.00002 0.00002 0.00003 0.00005 2.03160 R5 2.85086 -0.00008 0.00007 -0.00039 -0.00033 2.85053 R6 2.05442 0.00000 0.00006 -0.00004 0.00002 2.05444 R7 2.04910 0.00002 0.00001 0.00005 0.00006 2.04916 R8 2.93505 0.00003 -0.00024 0.00040 0.00016 2.93521 R9 2.05351 0.00003 0.00002 0.00006 0.00008 2.05359 R10 2.04774 0.00000 0.00000 0.00003 0.00003 2.04777 R11 2.85232 -0.00006 0.00009 -0.00034 -0.00025 2.85207 R12 2.03568 0.00000 -0.00001 0.00005 0.00004 2.03572 R13 2.48799 -0.00014 -0.00012 -0.00008 -0.00020 2.48779 R14 2.03042 0.00000 -0.00001 0.00003 0.00003 2.03044 R15 2.02852 0.00000 0.00000 0.00002 0.00002 2.02853 A1 2.02940 -0.00003 0.00007 -0.00033 -0.00026 2.02914 A2 2.12526 0.00002 -0.00004 0.00017 0.00014 2.12540 A3 2.12852 0.00001 -0.00004 0.00016 0.00012 2.12864 A4 2.09290 -0.00001 -0.00013 0.00017 0.00004 2.09294 A5 2.17325 0.00004 0.00007 0.00018 0.00025 2.17350 A6 2.01693 -0.00003 0.00005 -0.00035 -0.00030 2.01663 A7 1.91532 -0.00002 -0.00010 -0.00020 -0.00030 1.91502 A8 1.91505 0.00002 0.00014 0.00010 0.00025 1.91530 A9 1.95076 -0.00001 -0.00004 0.00012 0.00008 1.95083 A10 1.87689 0.00000 -0.00001 -0.00011 -0.00012 1.87676 A11 1.89639 -0.00001 -0.00008 -0.00009 -0.00017 1.89622 A12 1.90785 0.00001 0.00009 0.00017 0.00026 1.90811 A13 1.89292 0.00002 0.00008 0.00005 0.00013 1.89306 A14 1.90596 -0.00002 -0.00007 -0.00012 -0.00019 1.90577 A15 1.95251 -0.00002 0.00000 0.00000 0.00000 1.95251 A16 1.88291 -0.00001 0.00002 -0.00018 -0.00016 1.88275 A17 1.90338 0.00001 0.00002 0.00009 0.00010 1.90348 A18 1.92460 0.00002 -0.00005 0.00016 0.00010 1.92471 A19 2.01253 -0.00004 0.00007 -0.00033 -0.00026 2.01227 A20 2.18187 0.00006 0.00003 0.00027 0.00030 2.18217 A21 2.08878 -0.00002 -0.00010 0.00006 -0.00004 2.08873 A22 2.12539 0.00001 -0.00001 0.00010 0.00009 2.12548 A23 2.12642 0.00002 -0.00004 0.00021 0.00017 2.12659 A24 2.03137 -0.00003 0.00005 -0.00030 -0.00025 2.03112 D1 -0.00703 0.00001 0.00001 -0.00021 -0.00021 -0.00723 D2 -3.13246 0.00004 0.00101 -0.00019 0.00082 -3.13164 D3 3.13693 -0.00004 -0.00088 -0.00017 -0.00105 3.13588 D4 0.01150 -0.00001 0.00012 -0.00015 -0.00002 0.01147 D5 -2.06901 -0.00002 -0.00139 0.00130 -0.00009 -2.06910 D6 -0.01033 -0.00002 -0.00138 0.00111 -0.00027 -0.01060 D7 2.10906 0.00001 -0.00120 0.00148 0.00028 2.10934 D8 1.08810 0.00001 -0.00043 0.00132 0.00090 1.08900 D9 -3.13640 0.00001 -0.00041 0.00113 0.00071 -3.13569 D10 -1.01701 0.00003 -0.00023 0.00150 0.00126 -1.01574 D11 -3.00071 -0.00002 0.00039 -0.00220 -0.00180 -3.00251 D12 -0.95300 -0.00003 0.00043 -0.00245 -0.00202 -0.95502 D13 1.18248 -0.00003 0.00032 -0.00234 -0.00202 1.18046 D14 1.16636 0.00001 0.00060 -0.00196 -0.00136 1.16500 D15 -3.06912 0.00000 0.00064 -0.00221 -0.00158 -3.07069 D16 -0.93364 0.00000 0.00052 -0.00210 -0.00158 -0.93521 D17 -0.87716 0.00001 0.00061 -0.00187 -0.00126 -0.87842 D18 1.17055 0.00000 0.00064 -0.00212 -0.00148 1.16907 D19 -2.97716 0.00000 0.00053 -0.00201 -0.00148 -2.97864 D20 1.08959 0.00000 -0.00021 0.00067 0.00046 1.09006 D21 -2.04785 0.00004 0.00120 0.00094 0.00215 -2.04570 D22 -1.00430 -0.00002 -0.00032 0.00055 0.00023 -1.00407 D23 2.14145 0.00002 0.00108 0.00083 0.00191 2.14336 D24 -3.06880 -0.00003 -0.00033 0.00063 0.00030 -3.06850 D25 0.07695 0.00001 0.00108 0.00090 0.00198 0.07892 D26 -0.00631 0.00005 0.00025 0.00012 0.00038 -0.00593 D27 3.14017 -0.00005 -0.00105 -0.00038 -0.00143 3.13874 D28 3.13961 0.00009 0.00172 0.00041 0.00213 -3.14145 D29 0.00290 0.00000 0.00041 -0.00009 0.00032 0.00322 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006747 0.001800 NO RMS Displacement 0.001821 0.001200 NO Predicted change in Energy=-4.460261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058485 -2.267179 0.379392 2 1 0 -2.582031 -3.227371 0.321178 3 1 0 -3.860559 -2.176527 1.089087 4 6 0 -2.681074 -1.259000 -0.378142 5 1 0 -1.870946 -1.384765 -1.073600 6 6 0 -3.297269 0.117292 -0.339320 7 1 0 -3.733895 0.351210 -1.307083 8 1 0 -4.096118 0.140344 0.393597 9 6 0 -2.248346 1.208599 0.009079 10 1 0 -2.769046 2.150092 0.162081 11 1 0 -1.756143 0.945961 0.938069 12 6 0 -1.230253 1.381609 -1.091552 13 1 0 -1.626267 1.713180 -2.036919 14 6 0 0.060592 1.153663 -0.969528 15 1 0 0.491573 0.822111 -0.042812 16 1 0 0.740016 1.291456 -1.789099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074806 1.824443 0.000000 4 C 1.316328 2.091254 2.094230 0.000000 5 H 2.073665 2.417901 3.043462 1.075075 0.000000 6 C 2.501852 3.483474 2.760298 1.508437 2.197667 7 H 3.186900 4.096860 3.485272 2.136384 2.557088 8 H 2.621650 3.693130 2.430449 2.134500 3.070833 9 C 3.588103 4.459437 3.901886 2.535002 2.835517 10 H 4.432074 5.383065 4.557452 3.452751 3.850806 11 H 3.511763 4.298760 3.768461 2.729425 3.080953 12 C 4.338175 5.006576 4.932953 3.096232 2.839654 13 H 4.871659 5.557261 5.467521 3.563427 3.253477 14 C 4.821865 5.276631 5.541073 3.699650 3.191439 15 H 4.724921 5.096845 5.405005 3.809089 3.393276 16 H 5.638691 5.992417 6.440198 4.494383 3.806733 6 7 8 9 10 6 C 0.000000 7 H 1.087164 0.000000 8 H 1.084370 1.751566 0.000000 9 C 1.553245 2.162002 2.168705 0.000000 10 H 2.159328 2.515026 2.419464 1.086714 0.000000 11 H 2.166445 3.050564 2.533959 1.083635 1.754441 12 C 2.537106 2.715953 3.458264 1.509251 2.128391 13 H 2.867219 2.613373 3.805441 2.197201 2.516434 14 C 3.570218 3.893071 4.490341 2.508363 3.206285 15 H 3.865232 4.435618 4.658558 2.767531 3.526635 16 H 4.447493 4.596986 5.429310 3.488642 4.105835 11 12 13 14 15 11 H 0.000000 12 C 2.141428 0.000000 13 H 3.075068 1.077258 0.000000 14 C 2.642460 1.316483 2.073131 0.000000 15 H 2.455543 2.092266 3.042320 1.074465 0.000000 16 H 3.713169 2.092047 2.416312 1.073453 1.825247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537477 -0.683832 0.181429 2 1 0 -2.954100 -1.671576 0.125281 3 1 0 -3.142608 0.060713 0.665864 4 6 0 -1.352316 -0.402015 -0.317263 5 1 0 -0.772414 -1.173735 -0.790495 6 6 0 -0.702948 0.958384 -0.262304 7 1 0 -0.536681 1.326597 -1.271610 8 1 0 -1.362986 1.659368 0.236523 9 6 0 0.659774 0.916728 0.481888 10 1 0 1.010553 1.936622 0.614998 11 1 0 0.515853 0.483581 1.464708 12 6 0 1.696795 0.135273 -0.287367 13 1 0 1.955055 0.538818 -1.252218 14 6 0 2.275656 -0.969842 0.133075 15 1 0 2.043516 -1.401849 1.089085 16 1 0 3.006910 -1.486714 -0.458880 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0055262 1.9305915 1.6597671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6664753313 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) = -231.692661196 A.U. after 8 cycles Convg = 0.5373D-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 0.000010957 0.000015070 -0.000022063 2 1 -0.000001951 -0.000000565 -0.000003124 3 1 0.000001695 0.000003121 0.000001192 4 6 0.000010182 -0.000016686 0.000032336 5 1 -0.000003527 -0.000012464 0.000000980 6 6 -0.000016466 -0.000016391 -0.000004284 7 1 0.000004886 0.000012628 -0.000005693 8 1 0.000007381 0.000021979 -0.000000910 9 6 0.000016779 0.000024212 0.000016682 10 1 -0.000013843 -0.000012177 0.000004581 11 1 -0.000009704 -0.000009619 -0.000000862 12 6 0.000001419 -0.000014713 -0.000008988 13 1 0.000008491 -0.000000042 -0.000003371 14 6 -0.000014498 -0.000004832 -0.000011281 15 1 -0.000001575 -0.000000685 0.000001306 16 1 -0.000000225 0.000011163 0.000003496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032336 RMS 0.000011502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030379 RMS 0.000008353 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= 8.77D-01 RLast= 7.04D-03 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00204 0.00238 0.00349 0.01261 0.01650 Eigenvalues --- 0.02645 0.02698 0.02777 0.03892 0.04402 Eigenvalues --- 0.04697 0.05308 0.05372 0.08965 0.09342 Eigenvalues --- 0.12671 0.12949 0.14945 0.15958 0.15997 Eigenvalues --- 0.16002 0.16044 0.16187 0.20115 0.21837 Eigenvalues --- 0.22008 0.23590 0.27982 0.28567 0.30851 Eigenvalues --- 0.36589 0.37200 0.37228 0.37230 0.37230 Eigenvalues --- 0.37232 0.37238 0.37257 0.37436 0.37624 Eigenvalues --- 0.53968 0.631831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66317495D-08. Quartic linear search produced a step of -0.10948. Iteration 1 RMS(Cart)= 0.00068643 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R3 2.48750 -0.00003 0.00003 -0.00009 -0.00006 2.48744 R4 2.03160 0.00000 -0.00001 0.00001 0.00000 2.03160 R5 2.85053 0.00002 0.00004 -0.00002 0.00002 2.85055 R6 2.05444 0.00001 0.00000 0.00001 0.00001 2.05445 R7 2.04916 -0.00001 -0.00001 -0.00001 -0.00001 2.04915 R8 2.93521 -0.00001 -0.00002 -0.00001 -0.00003 2.93518 R9 2.05359 0.00000 -0.00001 0.00000 -0.00001 2.05359 R10 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R11 2.85207 0.00001 0.00003 -0.00001 0.00001 2.85208 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48779 -0.00002 0.00002 -0.00006 -0.00003 2.48776 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02914 0.00000 0.00003 -0.00003 0.00000 2.02914 A2 2.12540 0.00000 -0.00002 0.00002 0.00001 2.12541 A3 2.12864 0.00000 -0.00001 0.00000 -0.00001 2.12863 A4 2.09294 -0.00001 0.00000 -0.00006 -0.00006 2.09287 A5 2.17350 0.00000 -0.00003 0.00005 0.00002 2.17352 A6 2.01663 0.00001 0.00003 0.00001 0.00005 2.01667 A7 1.91502 0.00001 0.00003 0.00004 0.00007 1.91509 A8 1.91530 0.00001 -0.00003 0.00015 0.00012 1.91542 A9 1.95083 0.00000 -0.00001 0.00000 -0.00001 1.95082 A10 1.87676 0.00000 0.00001 0.00000 0.00002 1.87678 A11 1.89622 -0.00001 0.00002 -0.00010 -0.00008 1.89614 A12 1.90811 -0.00002 -0.00003 -0.00008 -0.00011 1.90800 A13 1.89306 -0.00001 -0.00001 -0.00008 -0.00009 1.89297 A14 1.90577 -0.00001 0.00002 -0.00011 -0.00009 1.90568 A15 1.95251 -0.00001 0.00000 -0.00006 -0.00006 1.95245 A16 1.88275 0.00000 0.00002 0.00000 0.00002 1.88277 A17 1.90348 0.00001 -0.00001 0.00010 0.00009 1.90357 A18 1.92471 0.00001 -0.00001 0.00014 0.00012 1.92483 A19 2.01227 0.00001 0.00003 0.00001 0.00004 2.01231 A20 2.18217 0.00000 -0.00003 0.00005 0.00002 2.18219 A21 2.08873 -0.00001 0.00000 -0.00006 -0.00006 2.08867 A22 2.12548 0.00000 -0.00001 0.00000 -0.00001 2.12547 A23 2.12659 0.00000 -0.00002 0.00002 0.00001 2.12659 A24 2.03112 0.00000 0.00003 -0.00003 0.00000 2.03112 D1 -0.00723 0.00000 0.00002 0.00003 0.00005 -0.00718 D2 -3.13164 -0.00001 -0.00009 -0.00009 -0.00018 -3.13182 D3 3.13588 0.00000 0.00012 -0.00009 0.00002 3.13591 D4 0.01147 -0.00001 0.00000 -0.00021 -0.00021 0.01126 D5 -2.06910 0.00000 0.00001 -0.00020 -0.00019 -2.06929 D6 -0.01060 0.00001 0.00003 -0.00009 -0.00006 -0.01066 D7 2.10934 0.00000 -0.00003 -0.00010 -0.00013 2.10922 D8 1.08900 -0.00001 -0.00010 -0.00032 -0.00042 1.08858 D9 -3.13569 0.00001 -0.00008 -0.00021 -0.00029 -3.13597 D10 -1.01574 -0.00001 -0.00014 -0.00021 -0.00035 -1.01609 D11 -3.00251 0.00001 0.00020 0.00084 0.00104 -3.00147 D12 -0.95502 0.00000 0.00022 0.00074 0.00097 -0.95406 D13 1.18046 0.00001 0.00022 0.00080 0.00102 1.18148 D14 1.16500 0.00000 0.00015 0.00087 0.00102 1.16602 D15 -3.07069 -0.00001 0.00017 0.00077 0.00094 -3.06975 D16 -0.93521 0.00000 0.00017 0.00083 0.00100 -0.93421 D17 -0.87842 0.00001 0.00014 0.00097 0.00111 -0.87731 D18 1.16907 0.00000 0.00016 0.00087 0.00103 1.17010 D19 -2.97864 0.00001 0.00016 0.00093 0.00109 -2.97754 D20 1.09006 0.00000 -0.00005 0.00031 0.00026 1.09032 D21 -2.04570 0.00000 -0.00023 0.00036 0.00013 -2.04557 D22 -1.00407 0.00001 -0.00003 0.00038 0.00035 -1.00371 D23 2.14336 0.00001 -0.00021 0.00043 0.00022 2.14358 D24 -3.06850 0.00000 -0.00003 0.00023 0.00020 -3.06831 D25 0.07892 -0.00001 -0.00022 0.00028 0.00006 0.07898 D26 -0.00593 0.00000 -0.00004 0.00026 0.00022 -0.00571 D27 3.13874 0.00001 0.00016 0.00019 0.00034 3.13908 D28 -3.14145 0.00000 -0.00023 0.00031 0.00008 -3.14138 D29 0.00322 0.00001 -0.00003 0.00024 0.00020 0.00342 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001981 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-3.433049D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058818 -2.267205 0.379731 2 1 0 -2.582537 -3.227504 0.321848 3 1 0 -3.861096 -2.176256 1.089156 4 6 0 -2.680965 -1.259252 -0.377827 5 1 0 -1.870651 -1.385373 -1.073006 6 6 0 -3.297036 0.117124 -0.339625 7 1 0 -3.733021 0.351007 -1.307690 8 1 0 -4.096293 0.140542 0.392824 9 6 0 -2.248200 1.208354 0.009197 10 1 0 -2.769070 2.149661 0.162741 11 1 0 -1.755950 0.945249 0.938022 12 6 0 -1.230296 1.381973 -1.091525 13 1 0 -1.626418 1.714203 -2.036615 14 6 0 0.060554 1.153957 -0.969887 15 1 0 0.491682 0.821691 -0.043493 16 1 0 0.739865 1.292504 -1.789422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073484 0.000000 3 H 1.074804 1.824444 0.000000 4 C 1.316297 2.091231 2.094193 0.000000 5 H 2.073600 2.417819 3.043404 1.075076 0.000000 6 C 2.501849 3.483474 2.760284 1.508448 2.197708 7 H 3.187001 4.096919 3.485446 2.136446 2.557052 8 H 2.621788 3.693268 2.430587 2.134592 3.070921 9 C 3.588023 4.459413 3.901709 2.534986 2.835688 10 H 4.431676 5.382752 4.556789 3.452632 3.851064 11 H 3.511270 4.298230 3.768060 2.728908 3.080453 12 C 4.338732 5.007341 4.933302 3.096753 2.840529 13 H 4.872588 5.558505 5.468080 3.564419 3.255083 14 C 4.822480 5.277472 5.541599 3.700006 3.191925 15 H 4.725088 5.097086 5.405299 3.808910 3.392882 16 H 5.639748 5.993855 6.441068 4.495124 3.807765 6 7 8 9 10 6 C 0.000000 7 H 1.087168 0.000000 8 H 1.084362 1.751574 0.000000 9 C 1.553228 2.161927 2.168603 0.000000 10 H 2.159242 2.515259 2.418887 1.086711 0.000000 11 H 2.166362 3.050436 2.534166 1.083629 1.754446 12 C 2.537048 2.715373 3.458089 1.509258 2.128463 13 H 2.867298 2.612931 3.805110 2.197235 2.516435 14 C 3.570107 3.892307 4.490364 2.508368 3.206407 15 H 3.865035 4.434846 4.658739 2.767533 3.526831 16 H 4.447472 4.596215 5.429331 3.488645 4.105884 11 12 13 14 15 11 H 0.000000 12 C 2.141519 0.000000 13 H 3.075148 1.077258 0.000000 14 C 2.642605 1.316466 2.073080 0.000000 15 H 2.455705 2.092247 3.042279 1.074466 0.000000 16 H 3.713305 2.092033 2.416244 1.073451 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537830 -0.683470 0.181352 2 1 0 -2.954758 -1.671094 0.125345 3 1 0 -3.142808 0.061374 0.665515 4 6 0 -1.352506 -0.402141 -0.317143 5 1 0 -0.772817 -1.174183 -0.790111 6 6 0 -0.702789 0.958118 -0.262565 7 1 0 -0.535969 1.325865 -1.271954 8 1 0 -1.362697 1.659579 0.235748 9 6 0 0.659639 0.916416 0.482127 10 1 0 1.010059 1.936356 0.615803 11 1 0 0.515328 0.482840 1.464694 12 6 0 1.697069 0.135509 -0.287148 13 1 0 1.955793 0.539661 -1.251621 14 6 0 2.275900 -0.969755 0.132885 15 1 0 2.043290 -1.402439 1.088476 16 1 0 3.007680 -1.486030 -0.458940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077839 1.9301833 1.6595772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6643412089 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) = -231.692661222 A.U. after 7 cycles Convg = 0.8377D-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 -0.000001298 -0.000010922 0.000010854 2 1 0.000001098 0.000001342 0.000000754 3 1 -0.000003139 -0.000000742 -0.000000598 4 6 -0.000000774 0.000010090 -0.000013407 5 1 0.000001153 0.000000952 -0.000000820 6 6 -0.000009949 -0.000006094 -0.000002643 7 1 -0.000000998 -0.000002231 -0.000001066 8 1 0.000000916 -0.000001965 0.000000714 9 6 0.000008656 0.000006484 0.000002425 10 1 0.000001866 -0.000001691 -0.000002345 11 1 0.000004293 0.000001401 -0.000001544 12 6 -0.000010833 0.000005361 0.000003797 13 1 -0.000000345 0.000002355 0.000001814 14 6 0.000010014 -0.000006571 0.000001060 15 1 0.000001022 0.000005805 0.000002507 16 1 -0.000001681 -0.000003575 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013407 RMS 0.000005050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016892 RMS 0.000003585 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 7.66D-01 RLast= 3.26D-03 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00203 0.00246 0.00354 0.01265 0.01687 Eigenvalues --- 0.02673 0.02709 0.03062 0.03889 0.04403 Eigenvalues --- 0.04701 0.05332 0.05370 0.08829 0.09154 Eigenvalues --- 0.12677 0.12878 0.14941 0.15947 0.15997 Eigenvalues --- 0.16004 0.16046 0.16173 0.20170 0.21844 Eigenvalues --- 0.21999 0.23505 0.28054 0.28531 0.31401 Eigenvalues --- 0.36580 0.37198 0.37223 0.37228 0.37230 Eigenvalues --- 0.37232 0.37237 0.37270 0.37416 0.37641 Eigenvalues --- 0.54008 0.650381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.18949. Iteration 1 RMS(Cart)= 0.00013127 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R3 2.48744 0.00002 0.00001 0.00001 0.00002 2.48746 R4 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85055 0.00000 0.00000 0.00000 0.00000 2.85055 R6 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R7 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R8 2.93518 0.00002 0.00001 0.00004 0.00005 2.93522 R9 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R11 2.85208 -0.00001 0.00000 -0.00001 -0.00002 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48776 0.00001 0.00001 0.00000 0.00001 2.48777 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02914 0.00000 0.00000 0.00000 0.00000 2.02915 A2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A3 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A4 2.09287 0.00000 0.00001 -0.00001 0.00000 2.09288 A5 2.17352 0.00000 0.00000 0.00000 0.00000 2.17352 A6 2.01667 0.00000 -0.00001 0.00001 0.00000 2.01668 A7 1.91509 0.00000 -0.00001 0.00001 0.00000 1.91508 A8 1.91542 0.00000 -0.00002 0.00002 0.00000 1.91542 A9 1.95082 0.00000 0.00000 -0.00001 -0.00001 1.95081 A10 1.87678 0.00000 0.00000 0.00002 0.00001 1.87679 A11 1.89614 0.00000 0.00002 -0.00001 0.00001 1.89615 A12 1.90800 0.00000 0.00002 -0.00003 -0.00001 1.90800 A13 1.89297 0.00000 0.00002 -0.00003 -0.00001 1.89296 A14 1.90568 0.00000 0.00002 0.00000 0.00002 1.90570 A15 1.95245 0.00000 0.00001 -0.00002 -0.00001 1.95244 A16 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A17 1.90357 0.00000 -0.00002 0.00002 0.00000 1.90358 A18 1.92483 0.00000 -0.00002 0.00000 -0.00003 1.92480 A19 2.01231 0.00000 -0.00001 0.00001 0.00000 2.01231 A20 2.18219 0.00000 0.00000 0.00000 0.00000 2.18218 A21 2.08867 0.00000 0.00001 -0.00001 0.00001 2.08868 A22 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A23 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A24 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 D1 -0.00718 0.00000 -0.00001 0.00000 -0.00001 -0.00719 D2 -3.13182 0.00000 0.00003 0.00005 0.00008 -3.13174 D3 3.13591 0.00000 0.00000 0.00003 0.00002 3.13593 D4 0.01126 0.00000 0.00004 0.00007 0.00011 0.01137 D5 -2.06929 0.00000 0.00004 -0.00011 -0.00007 -2.06937 D6 -0.01066 0.00000 0.00001 -0.00007 -0.00006 -0.01072 D7 2.10922 0.00000 0.00002 -0.00010 -0.00008 2.10914 D8 1.08858 0.00000 0.00008 -0.00007 0.00001 1.08859 D9 -3.13597 0.00000 0.00005 -0.00003 0.00003 -3.13595 D10 -1.01609 0.00000 0.00007 -0.00006 0.00001 -1.01608 D11 -3.00147 0.00000 -0.00020 0.00006 -0.00013 -3.00160 D12 -0.95406 0.00000 -0.00018 0.00008 -0.00011 -0.95416 D13 1.18148 0.00000 -0.00019 0.00006 -0.00013 1.18135 D14 1.16602 0.00000 -0.00019 0.00007 -0.00013 1.16590 D15 -3.06975 0.00000 -0.00018 0.00008 -0.00010 -3.06985 D16 -0.93421 0.00000 -0.00019 0.00007 -0.00012 -0.93433 D17 -0.87731 0.00000 -0.00021 0.00007 -0.00014 -0.87745 D18 1.17010 0.00000 -0.00020 0.00008 -0.00012 1.16999 D19 -2.97754 0.00000 -0.00021 0.00007 -0.00014 -2.97769 D20 1.09032 0.00000 -0.00005 -0.00011 -0.00016 1.09016 D21 -2.04557 0.00000 -0.00002 -0.00008 -0.00011 -2.04568 D22 -1.00371 0.00000 -0.00007 -0.00008 -0.00015 -1.00387 D23 2.14358 0.00000 -0.00004 -0.00005 -0.00009 2.14348 D24 -3.06831 0.00000 -0.00004 -0.00012 -0.00016 -3.06847 D25 0.07898 0.00000 -0.00001 -0.00009 -0.00010 0.07888 D26 -0.00571 -0.00001 -0.00004 -0.00014 -0.00018 -0.00590 D27 3.13908 0.00000 -0.00006 -0.00005 -0.00011 3.13897 D28 -3.14138 0.00000 -0.00001 -0.00011 -0.00012 -3.14150 D29 0.00342 0.00000 -0.00004 -0.00001 -0.00005 0.00337 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.993003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2614 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7771 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9614 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9129 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5337 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.547 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7264 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7456 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7739 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5316 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6408 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3204 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.459 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1875 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8671 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8747 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0666 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2847 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.297 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.03 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6722 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7805 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8447 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3745 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4113 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4402 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6742 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6453 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5618 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.611 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8491 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3712 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.678 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2179 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9716 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6634 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6938 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8083 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8835 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5263 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2662 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0421 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6008 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4708 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2028 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5086 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8179 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.801 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5255 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3273 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8561 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058818 -2.267205 0.379731 2 1 0 -2.582537 -3.227504 0.321848 3 1 0 -3.861096 -2.176256 1.089156 4 6 0 -2.680965 -1.259252 -0.377827 5 1 0 -1.870651 -1.385373 -1.073006 6 6 0 -3.297036 0.117124 -0.339625 7 1 0 -3.733021 0.351007 -1.307690 8 1 0 -4.096293 0.140542 0.392824 9 6 0 -2.248200 1.208354 0.009197 10 1 0 -2.769070 2.149661 0.162741 11 1 0 -1.755950 0.945249 0.938022 12 6 0 -1.230296 1.381973 -1.091525 13 1 0 -1.626418 1.714203 -2.036615 14 6 0 0.060554 1.153957 -0.969887 15 1 0 0.491682 0.821691 -0.043493 16 1 0 0.739865 1.292504 -1.789422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073484 0.000000 3 H 1.074804 1.824444 0.000000 4 C 1.316297 2.091231 2.094193 0.000000 5 H 2.073600 2.417819 3.043404 1.075076 0.000000 6 C 2.501849 3.483474 2.760284 1.508448 2.197708 7 H 3.187001 4.096919 3.485446 2.136446 2.557052 8 H 2.621788 3.693268 2.430587 2.134592 3.070921 9 C 3.588023 4.459413 3.901709 2.534986 2.835688 10 H 4.431676 5.382752 4.556789 3.452632 3.851064 11 H 3.511270 4.298230 3.768060 2.728908 3.080453 12 C 4.338732 5.007341 4.933302 3.096753 2.840529 13 H 4.872588 5.558505 5.468080 3.564419 3.255083 14 C 4.822480 5.277472 5.541599 3.700006 3.191925 15 H 4.725088 5.097086 5.405299 3.808910 3.392882 16 H 5.639748 5.993855 6.441068 4.495124 3.807765 6 7 8 9 10 6 C 0.000000 7 H 1.087168 0.000000 8 H 1.084362 1.751574 0.000000 9 C 1.553228 2.161927 2.168603 0.000000 10 H 2.159242 2.515259 2.418887 1.086711 0.000000 11 H 2.166362 3.050436 2.534166 1.083629 1.754446 12 C 2.537048 2.715373 3.458089 1.509258 2.128463 13 H 2.867298 2.612931 3.805110 2.197235 2.516435 14 C 3.570107 3.892307 4.490364 2.508368 3.206407 15 H 3.865035 4.434846 4.658739 2.767533 3.526831 16 H 4.447472 4.596215 5.429331 3.488645 4.105884 11 12 13 14 15 11 H 0.000000 12 C 2.141519 0.000000 13 H 3.075148 1.077258 0.000000 14 C 2.642605 1.316466 2.073080 0.000000 15 H 2.455705 2.092247 3.042279 1.074466 0.000000 16 H 3.713305 2.092033 2.416244 1.073451 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537830 -0.683470 0.181352 2 1 0 -2.954758 -1.671094 0.125345 3 1 0 -3.142808 0.061374 0.665515 4 6 0 -1.352506 -0.402141 -0.317143 5 1 0 -0.772817 -1.174183 -0.790111 6 6 0 -0.702789 0.958118 -0.262565 7 1 0 -0.535969 1.325865 -1.271954 8 1 0 -1.362697 1.659579 0.235748 9 6 0 0.659639 0.916416 0.482127 10 1 0 1.010059 1.936356 0.615803 11 1 0 0.515328 0.482840 1.464694 12 6 0 1.697069 0.135509 -0.287148 13 1 0 1.955793 0.539661 -1.251621 14 6 0 2.275900 -0.969755 0.132885 15 1 0 2.043290 -1.402439 1.088476 16 1 0 3.007680 -1.486030 -0.458940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077839 1.9301833 1.6595772 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53739 1.59660 1.63879 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01322 2.08157 2.33006 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195732 0.396779 0.399798 0.544566 -0.038970 -0.080361 2 H 0.396779 0.467844 -0.021972 -0.051774 -0.001941 0.002671 3 H 0.399798 -0.021972 0.472546 -0.054820 0.002189 -0.001840 4 C 0.544566 -0.051774 -0.054820 5.290710 0.394986 0.265661 5 H -0.038970 -0.001941 0.002189 0.394986 0.441877 -0.039530 6 C -0.080361 0.002671 -0.001840 0.265661 -0.039530 5.462637 7 H 0.000664 -0.000066 0.000083 -0.048370 -0.000048 0.383747 8 H 0.001974 0.000058 0.002396 -0.050608 0.002173 0.393966 9 C 0.000540 -0.000070 0.000012 -0.090470 -0.001726 0.248842 10 H -0.000026 0.000001 -0.000001 0.004085 0.000020 -0.044837 11 H 0.000863 -0.000011 0.000046 -0.000315 0.000339 -0.041348 12 C 0.000198 0.000001 -0.000001 -0.000166 0.004259 -0.091481 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000109 0.001674 0.000615 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000664 0.001974 0.000540 -0.000026 0.000863 0.000198 2 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 3 H 0.000083 0.002396 0.000012 -0.000001 0.000046 -0.000001 4 C -0.048370 -0.050608 -0.090470 0.004085 -0.000315 -0.000166 5 H -0.000048 0.002173 -0.001726 0.000020 0.000339 0.004259 6 C 0.383747 0.393966 0.248842 -0.044837 -0.041348 -0.091481 7 H 0.514260 -0.023284 -0.048721 -0.000457 0.003158 -0.001455 8 H -0.023284 0.491672 -0.037510 -0.002193 -0.000744 0.003525 9 C -0.048721 -0.037510 5.455961 0.386855 0.388730 0.270170 10 H -0.000457 -0.002193 0.386855 0.503823 -0.021921 -0.048690 11 H 0.003158 -0.000744 0.388730 -0.021921 0.489418 -0.048849 12 C -0.001455 0.003525 0.270170 -0.048690 -0.048849 5.288884 13 H 0.001978 -0.000037 -0.040629 -0.000655 0.002209 0.397756 14 C 0.000181 -0.000048 -0.078899 0.001060 0.001849 0.541975 15 H 0.000006 0.000000 -0.001786 0.000055 0.002247 -0.054379 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051577 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000066 0.000002 5 H 0.000078 0.001674 0.000050 0.000035 6 C 0.000038 0.000615 0.000001 -0.000071 7 H 0.001978 0.000181 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040629 -0.078899 -0.001786 0.002579 10 H -0.000655 0.001060 0.000055 -0.000063 11 H 0.002209 0.001849 0.002247 0.000054 12 C 0.397756 0.541975 -0.054379 -0.051577 13 H 0.460404 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195651 0.399408 0.395994 15 H 0.002299 0.399408 0.464954 -0.021370 16 H -0.002096 0.395994 -0.021370 0.466344 Mulliken atomic charges: 1 1 C -0.421816 2 H 0.208480 3 H 0.201565 4 C -0.203820 5 H 0.234535 6 C -0.458710 7 H 0.218324 8 H 0.218662 9 C -0.453877 10 H 0.222944 11 H 0.224275 12 C -0.210169 13 H 0.219559 14 C -0.418565 15 H 0.208445 16 H 0.210168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011771 2 H 0.000000 3 H 0.000000 4 C 0.030715 5 H 0.000000 6 C -0.021724 7 H 0.000000 8 H 0.000000 9 C -0.006657 10 H 0.000000 11 H 0.000000 12 C 0.009390 13 H 0.000000 14 C 0.000047 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4375 ZZ= -39.2193 XY= -0.8898 XZ= -2.1014 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4644 ZZ= -0.3174 XY= -0.8898 XZ= -2.1014 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7492 YYY= -0.4733 ZZZ= -0.0854 XYY= -0.1305 XXY= -4.9258 XXZ= 1.0510 XZZ= 4.0053 YZZ= 0.8156 YYZ= 0.1331 XYZ= -1.8100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8293 YYYY= -212.8930 ZZZZ= -90.0031 XXXY= -11.2200 XXXZ= -30.2919 YYYX= 2.8059 YYYZ= 1.4220 ZZZX= -2.5800 ZZZY= -2.9702 XXYY= -148.5297 XXZZ= -145.8767 YYZZ= -50.9592 XXYZ= 1.2999 YYXZ= 0.0224 ZZXY= -3.3522 N-N= 2.176643412089D+02 E-N=-9.735455152745D+02 KE= 2.312811098631D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche-1||0,1|C,-3.0588184947,-2.2672054305,0.3797 310221|H,-2.5825372043,-3.2275041069,0.3218480649|H,-3.8610958303,-2.1 762562334,1.0891555161|C,-2.6809647225,-1.2592522457,-0.3778270125|H,- 1.8706511309,-1.385373049,-1.0730062377|C,-3.2970362186,0.1171239294,- 0.3396252986|H,-3.7330210604,0.3510066516,-1.3076904102|H,-4.096292709 6,0.1405424797,0.3928241472|C,-2.2481999103,1.2083538821,0.0091968648| H,-2.7690697524,2.1496609954,0.1627413095|H,-1.7559495141,0.9452486286 ,0.9380223057|C,-1.2302961767,1.3819733589,-1.0915251301|H,-1.62641849 96,1.7142031971,-2.0366149353|C,0.0605542716,1.1539572993,-0.969886882 5|H,0.4916820021,0.8216912663,-0.0434930778|H,0.7398652808,1.292504077 1,-1.7894224254||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612|RM SD=8.377e-009|RMSF=5.050e-006|Thermal=0.|Dipole=-0.0553006,0.1199726,- 0.0224287|PG=C01 [X(C6H10)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 12:57:14 2011.