Entering Link 1 = C:\G03W\l1.exe PID= 2676. 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 21-Mar-2011 ****************************************** %mem=250MB %chk=H:\Comp Lab module3\react gauche_optimisation(gauche3).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; -------------------------------- react gauche_optimisationgauche3 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.78617 0.71761 0.03403 H -2.56312 1.5893 0.62151 H -3.74658 0.69924 -0.44495 C -0.55813 -0.30875 0.53945 H -0.45741 -1.20434 1.14697 H -0.42029 0.54719 1.18954 C 0.55814 -0.30886 -0.53944 H 0.85407 -1.33166 -0.74075 H 1.4255 0.21429 -0.14532 C 0.09563 0.36218 -1.80924 H -0.97019 0.38021 -1.96319 C 0.89406 0.88846 -2.71351 H 1.96208 0.88843 -2.59486 H 0.51449 1.34343 -3.60855 C -1.92969 -0.27416 -0.08842 H -2.18829 -1.13176 -0.68646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0869 estimate D2E/DX2 ! ! R5 R(4,6) 1.0836 estimate D2E/DX2 ! ! R6 R(4,7) 1.5524 estimate D2E/DX2 ! ! R7 R(4,15) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0836 estimate D2E/DX2 ! ! R9 R(7,9) 1.0869 estimate D2E/DX2 ! ! R10 R(7,10) 1.5088 estimate D2E/DX2 ! ! R11 R(10,11) 1.077 estimate D2E/DX2 ! ! R12 R(10,12) 1.3161 estimate D2E/DX2 ! ! R13 R(12,13) 1.0746 estimate D2E/DX2 ! ! R14 R(12,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3307 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8075 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8615 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.6829 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.7695 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.6165 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.9973 estimate D2E/DX2 ! ! A8 A(6,4,15) 110.3137 estimate D2E/DX2 ! ! A9 A(7,4,15) 111.3726 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.9979 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.7701 estimate D2E/DX2 ! ! A12 A(4,7,10) 111.3719 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.6832 estimate D2E/DX2 ! ! A14 A(8,7,10) 110.3129 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.6165 estimate D2E/DX2 ! ! A16 A(7,10,11) 115.5362 estimate D2E/DX2 ! ! A17 A(7,10,12) 124.7572 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6987 estimate D2E/DX2 ! ! A19 A(10,12,13) 121.8078 estimate D2E/DX2 ! ! A20 A(10,12,14) 121.862 estimate D2E/DX2 ! ! A21 A(13,12,14) 116.33 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.7584 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6982 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5355 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -1.0281 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9609 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.1419 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.2091 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 26.0973 estimate D2E/DX2 ! ! D6 D(5,4,7,9) -91.0514 estimate D2E/DX2 ! ! D7 D(5,4,7,10) 148.0343 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 143.245 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 26.0963 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -94.818 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -94.817 estimate D2E/DX2 ! ! D12 D(15,4,7,9) 148.0342 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 27.12 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 124.4554 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -56.572 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 6.0449 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -174.9825 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -115.1275 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 63.8451 estimate D2E/DX2 ! ! D20 D(4,7,10,11) -23.714 estimate D2E/DX2 ! ! D21 D(4,7,10,12) 157.32 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 97.4582 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -81.5079 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -144.1313 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 36.9026 estimate D2E/DX2 ! ! D26 D(7,10,12,13) -1.0279 estimate D2E/DX2 ! ! D27 D(7,10,12,14) 179.1324 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -179.9538 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.2064 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786167 0.717607 0.034028 2 1 0 -2.563123 1.589304 0.621510 3 1 0 -3.746581 0.699244 -0.444950 4 6 0 -0.558125 -0.308746 0.539448 5 1 0 -0.457405 -1.204344 1.146966 6 1 0 -0.420294 0.547187 1.189539 7 6 0 0.558145 -0.308856 -0.539442 8 1 0 0.854067 -1.331665 -0.740748 9 1 0 1.425497 0.214294 -0.145323 10 6 0 0.095630 0.362180 -1.809245 11 1 0 -0.970192 0.380206 -1.963194 12 6 0 0.894057 0.888464 -2.713509 13 1 0 1.962076 0.888426 -2.594863 14 1 0 0.514485 1.343426 -3.608545 15 6 0 -1.929686 -0.274157 -0.088420 16 1 0 -2.188295 -1.131759 -0.686456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073384 1.824861 0.000000 4 C 2.504600 2.762126 3.485876 0.000000 5 H 3.218020 3.537600 4.120257 1.086885 0.000000 6 H 2.638485 2.449567 3.709294 1.083622 1.752441 7 C 3.544985 3.833162 4.422201 1.552437 2.162686 8 H 4.248659 4.697339 5.037664 2.163227 2.302094 9 H 4.245421 4.288096 5.203397 2.162692 2.688469 10 C 3.439293 3.805702 4.091149 2.528615 3.391021 11 H 2.720386 3.268033 3.180438 2.628245 3.528009 12 C 4.595890 4.854444 5.168916 3.758174 4.594514 13 H 5.430107 5.595866 6.103006 4.196253 4.922891 14 H 4.955230 5.236936 5.346026 4.591950 5.481842 15 C 1.316111 2.092302 2.091825 1.508838 2.135190 16 H 2.072849 3.042278 2.416434 2.199464 2.522436 6 7 8 9 10 6 H 0.000000 7 C 2.163221 0.000000 8 H 2.979948 1.083620 0.000000 9 H 2.302090 1.086883 1.752442 0.000000 10 C 3.048460 1.508843 2.141500 2.135193 0.000000 11 H 3.204684 2.199475 2.784385 3.011894 1.077034 12 C 4.132526 2.504592 2.970245 2.707861 1.316114 13 H 4.484845 2.762112 3.097455 2.596655 2.092308 14 H 4.952718 3.485877 3.936456 3.754835 2.091833 15 C 2.141506 2.528622 3.048465 3.391028 2.732776 16 H 3.076369 2.870838 3.049406 3.894120 2.951071 11 12 13 14 15 11 H 0.000000 12 C 2.072855 0.000000 13 H 3.042284 1.074589 0.000000 14 H 2.416452 1.073385 1.824855 0.000000 15 C 2.205356 4.026947 4.772805 4.580593 0.000000 16 H 2.323762 4.206083 4.994871 4.687234 1.077036 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 2.143382 -0.995621 0.259287 2 1 0 2.250875 -0.930650 1.326510 3 1 0 2.603262 -1.841669 -0.214914 4 6 0 0.800843 1.116935 0.171459 5 1 0 1.176267 2.022705 -0.297537 6 1 0 1.015018 1.182179 1.231699 7 6 0 -0.736992 1.050473 -0.030299 8 1 0 -1.000153 1.607012 -0.922063 9 1 0 -1.221734 1.532442 0.814713 10 6 0 -1.215655 -0.376002 -0.142811 11 1 0 -0.476695 -1.089527 -0.466577 12 6 0 -2.444677 -0.776730 0.104329 13 1 0 -3.208682 -0.093986 0.428209 14 1 0 -2.738465 -1.803428 -0.003993 15 6 0 1.486612 -0.085753 -0.428420 16 1 0 1.399227 -0.184896 -1.497318 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3327806 2.1624068 1.7380320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9991608619 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) = -231.680758303 A.U. after 12 cycles Convg = 0.3194D-08 -V/T = 2.0014 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 -- -11.17432 -11.16847 -11.16647 -11.16303 -11.15826 Alpha occ. eigenvalues -- -11.14984 -1.10315 -1.04618 -0.97831 -0.86305 Alpha occ. eigenvalues -- -0.77841 -0.73606 -0.65443 -0.62586 -0.61322 Alpha occ. eigenvalues -- -0.59968 -0.55540 -0.51018 -0.49890 -0.48721 Alpha occ. eigenvalues -- -0.46053 -0.36079 -0.35420 Alpha virt. eigenvalues -- 0.18257 0.19443 0.27779 0.29359 0.31178 Alpha virt. eigenvalues -- 0.31389 0.34035 0.34072 0.36523 0.37348 Alpha virt. eigenvalues -- 0.40586 0.41916 0.45018 0.47804 0.56666 Alpha virt. eigenvalues -- 0.59181 0.59974 0.86229 0.90562 0.94137 Alpha virt. eigenvalues -- 0.95997 0.99053 1.01739 1.02979 1.04964 Alpha virt. eigenvalues -- 1.08501 1.10774 1.12743 1.13174 1.15486 Alpha virt. eigenvalues -- 1.18758 1.22628 1.26931 1.31479 1.34005 Alpha virt. eigenvalues -- 1.34541 1.36498 1.38820 1.41200 1.42388 Alpha virt. eigenvalues -- 1.44150 1.45649 1.61811 1.67886 1.73235 Alpha virt. eigenvalues -- 1.74958 1.79368 2.04044 2.12459 2.26852 Alpha virt. eigenvalues -- 2.63702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193235 0.400456 0.396390 -0.079205 0.001212 0.001628 2 H 0.400456 0.464972 -0.021323 -0.001642 0.000050 0.002274 3 H 0.396390 -0.021323 0.466929 0.002651 -0.000061 0.000062 4 C -0.079205 -0.001642 0.002651 5.447444 0.390861 0.393786 5 H 0.001212 0.000050 -0.000061 0.390861 0.500023 -0.022328 6 H 0.001628 0.002274 0.000062 0.393786 -0.022328 0.489741 7 C 0.000816 0.000026 -0.000090 0.229345 -0.045903 -0.041742 8 H -0.000011 0.000000 0.000001 -0.045855 -0.003689 0.002714 9 H -0.000073 -0.000002 0.000001 -0.038102 0.000644 -0.003998 10 C -0.004565 0.000048 0.000026 -0.076764 0.003662 0.002060 11 H -0.000065 0.000060 0.000249 -0.006900 0.000176 0.000323 12 C 0.000069 0.000002 0.000002 0.003236 -0.000041 -0.000044 13 H -0.000003 0.000000 0.000000 -0.000016 -0.000001 0.000001 14 H 0.000007 0.000000 0.000000 -0.000067 0.000001 0.000000 15 C 0.540986 -0.054981 -0.052593 0.269959 -0.048012 -0.049729 16 H -0.040933 0.002277 -0.002030 -0.041064 -0.000814 0.002173 7 8 9 10 11 12 1 C 0.000816 -0.000011 -0.000073 -0.004565 -0.000065 0.000069 2 H 0.000026 0.000000 -0.000002 0.000048 0.000060 0.000002 3 H -0.000090 0.000001 0.000001 0.000026 0.000249 0.000002 4 C 0.229345 -0.045855 -0.038102 -0.076764 -0.006900 0.003236 5 H -0.045903 -0.003689 0.000644 0.003662 0.000176 -0.000041 6 H -0.041742 0.002714 -0.003998 0.002060 0.000323 -0.000044 7 C 5.476794 0.386895 0.392509 0.266177 -0.039561 -0.082262 8 H 0.386895 0.499839 -0.022301 -0.047849 0.001468 -0.002117 9 H 0.392509 -0.022301 0.485214 -0.048583 0.001965 -0.000375 10 C 0.266177 -0.047849 -0.048583 5.321357 0.394531 0.546669 11 H -0.039561 0.001468 0.001965 0.394531 0.430162 -0.037449 12 C -0.082262 -0.002117 -0.000375 0.546669 -0.037449 5.197913 13 H -0.001528 0.000310 0.001460 -0.057645 0.002147 0.401849 14 H 0.002544 -0.000056 0.000023 -0.051335 -0.001694 0.397834 15 C -0.079556 0.001791 0.003559 -0.029106 0.000907 -0.000069 16 H 0.001387 0.000439 -0.000027 -0.001120 -0.000694 -0.000039 13 14 15 16 1 C -0.000003 0.000007 0.540986 -0.040933 2 H 0.000000 0.000000 -0.054981 0.002277 3 H 0.000000 0.000000 -0.052593 -0.002030 4 C -0.000016 -0.000067 0.269959 -0.041064 5 H -0.000001 0.000001 -0.048012 -0.000814 6 H 0.000001 0.000000 -0.049729 0.002173 7 C -0.001528 0.002544 -0.079556 0.001387 8 H 0.000310 -0.000056 0.001791 0.000439 9 H 0.001460 0.000023 0.003559 -0.000027 10 C -0.057645 -0.051335 -0.029106 -0.001120 11 H 0.002147 -0.001694 0.000907 -0.000694 12 C 0.401849 0.397834 -0.000069 -0.000039 13 H 0.477284 -0.022218 -0.000013 -0.000001 14 H -0.022218 0.467628 0.000006 0.000001 15 C -0.000013 0.000006 5.337267 0.399760 16 H -0.000001 0.000001 0.399760 0.455744 Mulliken atomic charges: 1 1 C -0.409945 2 H 0.207784 3 H 0.209786 4 C -0.447667 5 H 0.224220 6 H 0.223078 7 C -0.465852 8 H 0.228420 9 H 0.228086 10 C -0.217563 11 H 0.254373 12 C -0.425179 13 H 0.198374 14 H 0.207327 15 C -0.240177 16 H 0.224938 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007624 2 H 0.000000 3 H 0.000000 4 C -0.000370 5 H 0.000000 6 H 0.000000 7 C -0.009347 8 H 0.000000 9 H 0.000000 10 C 0.036810 11 H 0.000000 12 C -0.019478 13 H 0.000000 14 H 0.000000 15 C -0.015238 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 738.7228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1778 Y= 0.3780 Z= -0.0915 Tot= 0.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5023 YY= -37.3455 ZZ= -38.9056 XY= -1.3530 XZ= -0.4742 YZ= 0.5794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5845 YY= 1.5723 ZZ= 0.0122 XY= -1.3530 XZ= -0.4742 YZ= 0.5794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0423 YYY= -1.1824 ZZZ= 0.3705 XYY= 0.4646 XXY= -4.0483 XXZ= 4.0731 XZZ= 5.2745 YZZ= 1.7542 YYZ= -1.5452 XYZ= -0.6468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -704.4877 YYYY= -243.3994 ZZZZ= -77.0092 XXXY= -9.2100 XXXZ= -6.6316 YYYX= 0.9163 YYYZ= 1.1386 ZZZX= 1.3866 ZZZY= 0.7606 XXYY= -143.3517 XXZZ= -131.5716 YYZZ= -54.7331 XXYZ= 1.1678 YYXZ= -1.1345 ZZXY= -5.2523 N-N= 2.199991608619D+02 E-N=-9.782980880764D+02 KE= 2.313501667337D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426241 -0.001371623 0.002230575 2 1 0.000285638 0.000067735 -0.000446902 3 1 -0.000292312 -0.000182329 0.000161307 4 6 -0.001160551 0.000441706 0.003606847 5 1 -0.000674821 0.001861512 0.000536042 6 1 -0.003228922 0.000518905 -0.000314729 7 6 0.001728013 0.002132124 0.000996091 8 1 -0.000303108 -0.000957147 -0.002789683 9 1 -0.000121456 -0.003499022 -0.001533395 10 6 0.002611554 0.001761175 -0.010364054 11 1 0.007736998 0.001605716 -0.002861882 12 6 0.001055499 0.000583278 0.001292017 13 1 0.000775140 0.000996312 -0.000316468 14 1 -0.000146747 -0.000450250 -0.000197742 15 6 -0.006285407 -0.003059972 0.009608966 16 1 -0.000553277 -0.000448119 0.000393011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010364054 RMS 0.002907276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035513055 RMS 0.007547575 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27445 0.31467 0.31467 Eigenvalues --- 0.35175 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62910 0.629101000.000001000.000001000.00000 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=-1.97109796D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.18289872 RMS(Int)= 0.00518748 Iteration 2 RMS(Cart)= 0.01014110 RMS(Int)= 0.00045729 Iteration 3 RMS(Cart)= 0.00006111 RMS(Int)= 0.00045692 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00013 0.00000 -0.00022 -0.00022 2.03046 R2 2.02840 0.00019 0.00000 0.00033 0.00033 2.02873 R3 2.48709 -0.00001 0.00000 -0.00001 -0.00001 2.48708 R4 2.05391 -0.00130 0.00000 -0.00231 -0.00231 2.05161 R5 2.04775 -0.00019 0.00000 -0.00033 -0.00033 2.04741 R6 2.93368 0.02055 0.00000 0.04619 0.04619 2.97988 R7 2.85129 0.00243 0.00000 0.00481 0.00481 2.85610 R8 2.04774 0.00134 0.00000 0.00236 0.00236 2.05010 R9 2.05391 -0.00234 0.00000 -0.00416 -0.00416 2.04975 R10 2.85130 0.00879 0.00000 0.01738 0.01738 2.86868 R11 2.03530 -0.00722 0.00000 -0.01246 -0.01246 2.02284 R12 2.48709 0.00094 0.00000 0.00096 0.00096 2.48805 R13 2.03068 0.00074 0.00000 0.00126 0.00126 2.03194 R14 2.02840 0.00003 0.00000 0.00004 0.00004 2.02845 R15 2.03530 0.00027 0.00000 0.00047 0.00047 2.03577 A1 2.03035 0.00011 0.00000 0.00042 0.00042 2.03077 A2 2.12594 -0.00014 0.00000 -0.00053 -0.00053 2.12541 A3 2.12689 0.00003 0.00000 0.00012 0.00012 2.12700 A4 1.87942 0.00366 0.00000 -0.01058 -0.01130 1.86812 A5 1.89839 -0.00829 0.00000 -0.02532 -0.02435 1.87403 A6 1.91317 -0.01148 0.00000 -0.04310 -0.04278 1.87039 A7 1.90236 -0.00608 0.00000 -0.00011 -0.00105 1.90131 A8 1.92534 -0.00896 0.00000 -0.01401 -0.01576 1.90958 A9 1.94382 0.03029 0.00000 0.08981 0.08950 2.03332 A10 1.90237 -0.00845 0.00000 -0.01043 -0.01137 1.89100 A11 1.89840 -0.00940 0.00000 -0.02543 -0.02477 1.87363 A12 1.94381 0.03551 0.00000 0.10588 0.10557 2.04937 A13 1.87943 0.00402 0.00000 -0.01527 -0.01630 1.86312 A14 1.92532 -0.01032 0.00000 -0.01860 -0.02016 1.90517 A15 1.91317 -0.01237 0.00000 -0.04016 -0.04009 1.87307 A16 2.01649 0.00634 0.00000 0.02150 0.02150 2.03799 A17 2.17742 -0.00398 0.00000 -0.01097 -0.01098 2.16645 A18 2.08914 -0.00235 0.00000 -0.01046 -0.01047 2.07867 A19 2.12595 0.00123 0.00000 0.00452 0.00452 2.13047 A20 2.12689 -0.00079 0.00000 -0.00291 -0.00291 2.12398 A21 2.03034 -0.00044 0.00000 -0.00162 -0.00162 2.02872 A22 2.17745 0.00066 0.00000 0.00190 0.00180 2.17925 A23 2.08913 -0.00055 0.00000 -0.00158 -0.00168 2.08745 A24 2.01648 -0.00009 0.00000 0.00008 -0.00002 2.01646 D1 -0.01794 0.00120 0.00000 0.01919 0.01918 0.00123 D2 -3.14091 -0.00033 0.00000 -0.00809 -0.00808 3.13419 D3 3.12662 0.00104 0.00000 0.01723 0.01722 -3.13935 D4 0.00365 -0.00048 0.00000 -0.01005 -0.01004 -0.00639 D5 0.45548 0.00012 0.00000 0.04859 0.04834 0.50383 D6 -1.58915 0.00532 0.00000 0.08694 0.08686 -1.50229 D7 2.58369 0.00452 0.00000 0.08697 0.08720 2.67089 D8 2.50010 -0.00354 0.00000 0.02166 0.02111 2.52121 D9 0.45547 0.00165 0.00000 0.06002 0.05962 0.51509 D10 -1.65489 0.00086 0.00000 0.06005 0.05997 -1.59492 D11 -1.65487 0.00079 0.00000 0.06234 0.06251 -1.59236 D12 2.58369 0.00598 0.00000 0.10070 0.10102 2.68471 D13 0.47333 0.00519 0.00000 0.10073 0.10136 0.57470 D14 2.17216 -0.00445 0.00000 -0.04244 -0.04179 2.13036 D15 -0.98737 -0.00299 0.00000 -0.01619 -0.01554 -1.00291 D16 0.10550 0.00353 0.00000 0.00548 0.00520 0.11070 D17 -3.05402 0.00499 0.00000 0.03172 0.03145 -3.02257 D18 -2.00935 -0.00296 0.00000 -0.04495 -0.04533 -2.05469 D19 1.11431 -0.00150 0.00000 -0.01871 -0.01908 1.09523 D20 -0.41389 -0.00174 0.00000 -0.02952 -0.02986 -0.44375 D21 2.74575 -0.00194 0.00000 -0.03357 -0.03394 2.71181 D22 1.70097 0.00430 0.00000 0.01548 0.01520 1.71617 D23 -1.42258 0.00410 0.00000 0.01143 0.01112 -1.41146 D24 -2.51557 -0.00461 0.00000 -0.03915 -0.03848 -2.55405 D25 0.64407 -0.00481 0.00000 -0.04320 -0.04256 0.60151 D26 -0.01794 -0.00045 0.00000 -0.00536 -0.00538 -0.02332 D27 3.12645 -0.00027 0.00000 -0.00307 -0.00309 3.12336 D28 -3.14079 -0.00074 0.00000 -0.00987 -0.00985 3.13254 D29 0.00360 -0.00056 0.00000 -0.00758 -0.00756 -0.00395 Item Value Threshold Converged? Maximum Force 0.035513 0.000450 NO RMS Force 0.007548 0.000300 NO Maximum Displacement 0.593267 0.001800 NO RMS Displacement 0.187561 0.001200 NO Predicted change in Energy=-9.614746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927366 0.649532 0.216619 2 1 0 -2.683811 1.548174 0.752912 3 1 0 -3.935674 0.567405 -0.142679 4 6 0 -0.604113 -0.255131 0.489539 5 1 0 -0.449074 -1.126204 1.118712 6 1 0 -0.458869 0.617817 1.114615 7 6 0 0.509513 -0.276289 -0.626681 8 1 0 0.784972 -1.308622 -0.814695 9 1 0 1.387319 0.211845 -0.217150 10 6 0 0.189496 0.402210 -1.946404 11 1 0 -0.844922 0.478104 -2.211104 12 6 0 1.098217 0.878100 -2.771779 13 1 0 2.149473 0.834530 -2.550116 14 1 0 0.828429 1.336574 -3.704099 15 6 0 -2.037687 -0.298666 0.012828 16 1 0 -2.321813 -1.188569 -0.523722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 H 1.073558 1.825144 0.000000 4 C 2.508068 2.765216 3.489350 0.000000 5 H 3.179456 3.504306 4.076248 1.085663 0.000000 6 H 2.626952 2.438598 3.697499 1.083445 1.744053 7 C 3.657928 3.928010 4.550359 1.576882 2.165097 8 H 4.321970 4.759321 5.124020 2.177252 2.300915 9 H 4.358466 4.393279 5.335375 2.164088 2.635762 10 C 3.801929 4.105537 4.505302 2.644944 3.484072 11 H 3.203092 3.648555 3.720094 2.808753 3.717281 12 C 5.018773 5.213078 5.687597 3.849459 4.641903 13 H 5.784751 5.897451 6.549514 4.243713 4.904817 14 H 5.472664 5.678517 5.997667 4.708747 5.563884 15 C 1.316107 2.091894 2.092037 1.511384 2.105111 16 H 2.072055 3.041480 2.415199 2.201931 2.491713 6 7 8 9 10 6 H 0.000000 7 C 2.183873 0.000000 8 H 2.996755 1.084868 0.000000 9 H 2.312319 1.084682 1.741178 0.000000 10 C 3.136351 1.518038 2.135955 2.112187 0.000000 11 H 3.350964 2.216754 2.792652 3.004937 1.070443 12 C 4.194797 2.506119 2.951280 2.655863 1.316620 13 H 4.503406 2.760977 3.076793 2.532064 2.095920 14 H 5.039221 3.489059 3.917602 3.706237 2.090637 15 C 2.132262 2.626347 3.110017 3.470472 3.047976 16 H 3.068833 2.976451 3.122690 3.976532 3.295645 11 12 13 14 15 11 H 0.000000 12 C 2.061587 0.000000 13 H 3.034530 1.075255 0.000000 14 H 2.401272 1.073408 1.824523 0.000000 15 C 2.640441 4.355767 5.038365 4.970329 0.000000 16 H 2.793969 4.584919 5.309577 5.139569 1.077284 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 2.372200 -0.911992 0.258248 2 1 0 2.425962 -0.880608 1.330914 3 1 0 2.951529 -1.675251 -0.225837 4 6 0 0.799059 1.040038 0.186043 5 1 0 1.143366 1.977992 -0.238645 6 1 0 0.986756 1.086430 1.252096 7 6 0 -0.756813 0.956340 -0.056468 8 1 0 -0.992446 1.513113 -0.957257 9 1 0 -1.240584 1.472656 0.765675 10 6 0 -1.376529 -0.426349 -0.149004 11 1 0 -0.733437 -1.222961 -0.461557 12 6 0 -2.639546 -0.688887 0.114337 13 1 0 -3.325209 0.072923 0.439428 14 1 0 -3.041089 -1.679897 0.020168 15 6 0 1.636829 -0.060047 -0.424070 16 1 0 1.613955 -0.119014 -1.499496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1235537 1.8361043 1.5636405 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 215.4477016572 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) = -231.684425376 A.U. after 11 cycles Convg = 0.9279D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150878 0.000477437 0.000141657 2 1 0.000102808 0.000284812 -0.000431430 3 1 -0.000047243 -0.000414790 0.000693995 4 6 0.001817890 0.002525524 -0.001354258 5 1 0.003087085 0.000767193 0.001090108 6 1 -0.001177314 0.001304934 -0.001197556 7 6 -0.000637849 -0.000028013 0.002866487 8 1 -0.001904558 -0.000985053 -0.001874211 9 1 0.000944888 -0.003301971 0.001937963 10 6 -0.003154641 0.000996547 0.002576545 11 1 -0.003307243 -0.000734649 0.000063404 12 6 0.000846379 0.000473065 0.001711534 13 1 0.000114732 0.000314235 -0.000064132 14 1 -0.000100826 -0.000542424 -0.000079135 15 6 0.003394446 -0.001415975 -0.005646330 16 1 -0.000129431 0.000279130 -0.000434641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005646330 RMS 0.001707160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012417355 RMS 0.002819699 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 3.81D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00245 0.00648 0.00653 0.01696 0.01723 Eigenvalues --- 0.03192 0.03198 0.03198 0.03199 0.03606 Eigenvalues --- 0.03778 0.05329 0.05589 0.09967 0.10130 Eigenvalues --- 0.13212 0.13308 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.21940 0.22000 Eigenvalues --- 0.22048 0.26305 0.31248 0.31463 0.35147 Eigenvalues --- 0.35173 0.35548 0.35559 0.35935 0.36355 Eigenvalues --- 0.36655 0.36656 0.36805 0.36806 0.46953 Eigenvalues --- 0.62910 0.629211000.000001000.000001000.00000 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=-5.39502539D-04. Quartic linear search produced a step of -0.28714. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.06475299 RMS(Int)= 0.00112690 Iteration 2 RMS(Cart)= 0.00178980 RMS(Int)= 0.00007786 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00007786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00005 0.00006 0.00000 0.00007 2.03052 R2 2.02873 -0.00016 -0.00009 -0.00015 -0.00024 2.02849 R3 2.48708 0.00017 0.00000 0.00016 0.00016 2.48725 R4 2.05161 0.00046 0.00066 0.00004 0.00071 2.05231 R5 2.04741 0.00020 0.00010 0.00024 0.00033 2.04775 R6 2.97988 -0.01009 -0.01326 -0.00760 -0.02087 2.95901 R7 2.85610 -0.00148 -0.00138 -0.00130 -0.00268 2.85342 R8 2.05010 0.00078 -0.00068 0.00206 0.00138 2.05149 R9 2.04975 0.00001 0.00119 -0.00130 -0.00011 2.04964 R10 2.86868 -0.00225 -0.00499 0.00119 -0.00380 2.86488 R11 2.02284 0.00313 0.00358 0.00119 0.00476 2.02761 R12 2.48805 -0.00030 -0.00027 0.00003 -0.00025 2.48780 R13 2.03194 0.00009 -0.00036 0.00054 0.00018 2.03212 R14 2.02845 -0.00014 -0.00001 -0.00021 -0.00022 2.02822 R15 2.03577 0.00002 -0.00013 0.00018 0.00005 2.03582 A1 2.03077 0.00003 -0.00012 0.00022 0.00009 2.03086 A2 2.12541 0.00013 0.00015 0.00034 0.00049 2.12590 A3 2.12700 -0.00016 -0.00003 -0.00056 -0.00059 2.12641 A4 1.86812 -0.00119 0.00324 0.00464 0.00800 1.87612 A5 1.87403 0.00134 0.00699 -0.00662 0.00020 1.87424 A6 1.87039 0.00468 0.01228 0.00517 0.01729 1.88769 A7 1.90131 0.00334 0.00030 0.00346 0.00393 1.90524 A8 1.90958 0.00306 0.00453 -0.00102 0.00385 1.91342 A9 2.03332 -0.01067 -0.02570 -0.00491 -0.03057 2.00275 A10 1.89100 0.00388 0.00326 -0.00004 0.00323 1.89423 A11 1.87363 0.00230 0.00711 -0.00093 0.00618 1.87981 A12 2.04937 -0.01242 -0.03031 -0.00507 -0.03537 2.01400 A13 1.86312 -0.00161 0.00468 0.00275 0.00764 1.87076 A14 1.90517 0.00316 0.00579 -0.00582 0.00013 1.90529 A15 1.87307 0.00540 0.01151 0.01004 0.02159 1.89466 A16 2.03799 -0.00065 -0.00617 0.00331 -0.00286 2.03512 A17 2.16645 -0.00119 0.00315 -0.00658 -0.00342 2.16302 A18 2.07867 0.00184 0.00301 0.00328 0.00628 2.08495 A19 2.13047 0.00041 -0.00130 0.00287 0.00157 2.13204 A20 2.12398 -0.00038 0.00084 -0.00226 -0.00142 2.12256 A21 2.02872 -0.00004 0.00046 -0.00060 -0.00014 2.02858 A22 2.17925 -0.00086 -0.00052 -0.00180 -0.00230 2.17695 A23 2.08745 0.00016 0.00048 -0.00037 0.00014 2.08759 A24 2.01646 0.00070 0.00001 0.00215 0.00218 2.01864 D1 0.00123 0.00052 -0.00551 0.01025 0.00475 0.00598 D2 3.13419 0.00038 0.00232 0.00759 0.00990 -3.13909 D3 -3.13935 0.00075 -0.00494 0.01427 0.00933 -3.13003 D4 -0.00639 0.00061 0.00288 0.01160 0.01448 0.00809 D5 0.50383 0.00191 -0.01388 0.09873 0.08492 0.58875 D6 -1.50229 0.00069 -0.02494 0.09602 0.07115 -1.43115 D7 2.67089 0.00015 -0.02504 0.08699 0.06196 2.73284 D8 2.52121 0.00293 -0.00606 0.10244 0.09648 2.61768 D9 0.51509 0.00170 -0.01712 0.09973 0.08270 0.59779 D10 -1.59492 0.00117 -0.01722 0.09070 0.07351 -1.52141 D11 -1.59236 0.00179 -0.01795 0.10026 0.08222 -1.51015 D12 2.68471 0.00056 -0.02901 0.09754 0.06844 2.75314 D13 0.57470 0.00003 -0.02911 0.08852 0.05925 0.63394 D14 2.13036 0.00136 0.01200 0.01330 0.02522 2.15558 D15 -1.00291 0.00150 0.00446 0.01587 0.02025 -0.98266 D16 0.11070 -0.00133 -0.00149 0.00557 0.00413 0.11483 D17 -3.02257 -0.00119 -0.00903 0.00814 -0.00084 -3.02342 D18 -2.05469 -0.00028 0.01302 0.00548 0.01853 -2.03616 D19 1.09523 -0.00013 0.00548 0.00806 0.01356 1.10879 D20 -0.44375 -0.00036 0.00858 -0.02583 -0.01729 -0.46105 D21 2.71181 -0.00041 0.00975 -0.02680 -0.01708 2.69473 D22 1.71617 -0.00187 -0.00436 -0.03474 -0.03901 1.67716 D23 -1.41146 -0.00191 -0.00319 -0.03571 -0.03880 -1.45025 D24 -2.55405 0.00072 0.01105 -0.02914 -0.01816 -2.57221 D25 0.60151 0.00068 0.01222 -0.03010 -0.01795 0.58356 D26 -0.02332 -0.00020 0.00155 -0.00421 -0.00266 -0.02598 D27 3.12336 -0.00043 0.00089 -0.00825 -0.00736 3.11601 D28 3.13254 -0.00022 0.00283 -0.00520 -0.00238 3.13017 D29 -0.00395 -0.00046 0.00217 -0.00924 -0.00707 -0.01103 Item Value Threshold Converged? Maximum Force 0.012417 0.000450 NO RMS Force 0.002820 0.000300 NO Maximum Displacement 0.208915 0.001800 NO RMS Displacement 0.064597 0.001200 NO Predicted change in Energy=-1.549718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890912 0.652654 0.147600 2 1 0 -2.649465 1.575411 0.642360 3 1 0 -3.895375 0.556851 -0.218630 4 6 0 -0.581685 -0.250943 0.505166 5 1 0 -0.417948 -1.101636 1.160140 6 1 0 -0.440556 0.646669 1.095597 7 6 0 0.510650 -0.306109 -0.615375 8 1 0 0.725090 -1.346936 -0.837243 9 1 0 1.418673 0.129389 -0.212581 10 6 0 0.159277 0.414850 -1.901882 11 1 0 -0.885007 0.512774 -2.128010 12 6 0 1.051425 0.899524 -2.739918 13 1 0 2.108164 0.834627 -2.551588 14 1 0 0.761131 1.383680 -3.652757 15 6 0 -2.004855 -0.309983 0.004069 16 1 0 -2.284518 -1.220008 -0.500152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074507 0.000000 3 H 1.073428 1.825119 0.000000 4 C 2.505368 2.762265 3.486682 0.000000 5 H 3.196611 3.523400 4.091954 1.086038 0.000000 6 H 2.627353 2.438702 3.697437 1.083620 1.749642 7 C 3.615520 3.886946 4.507235 1.565840 2.155831 8 H 4.247793 4.702867 5.035453 2.170466 2.314355 9 H 4.356153 4.401324 5.331217 2.158993 2.602491 10 C 3.682469 3.963471 4.392460 2.605031 3.465385 11 H 3.036712 3.452167 3.565107 2.758420 3.692748 12 C 4.892926 5.058974 5.562836 3.810669 4.623218 13 H 5.684144 5.777984 6.446886 4.213965 4.889507 14 H 5.321141 5.487892 5.844650 4.665134 5.543555 15 C 1.316195 2.092283 2.091665 1.509966 2.116953 16 H 2.072235 3.041856 2.414818 2.202133 2.500933 6 7 8 9 10 6 H 0.000000 7 C 2.177155 0.000000 8 H 3.011487 1.085601 0.000000 9 H 2.331446 1.084623 1.746653 0.000000 10 C 3.065684 1.516029 2.134827 2.126336 0.000000 11 H 3.256855 2.215060 2.777951 3.020397 1.072964 12 C 4.123241 2.501934 2.961967 2.667474 1.316489 13 H 4.453455 2.757218 3.100176 2.538447 2.096782 14 H 4.953192 3.484798 3.922332 3.720272 2.089600 15 C 2.133928 2.590655 3.039025 3.458400 2.973466 16 H 3.071009 2.943035 3.031085 3.951860 3.257259 11 12 13 14 15 11 H 0.000000 12 C 2.067311 0.000000 13 H 3.040079 1.075350 0.000000 14 H 2.406887 1.073290 1.824426 0.000000 15 C 2.544945 4.281731 4.975786 4.887899 0.000000 16 H 2.758819 4.542849 5.265507 5.098440 1.077310 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 2.298297 -0.945356 0.241199 2 1 0 2.318207 -0.968986 1.315261 3 1 0 2.874769 -1.697597 -0.262847 4 6 0 0.789468 1.054615 0.220683 5 1 0 1.144310 2.008943 -0.157236 6 1 0 0.949088 1.048999 1.292467 7 6 0 -0.747155 0.978191 -0.070525 8 1 0 -0.947648 1.495544 -1.003626 9 1 0 -1.259229 1.523610 0.714782 10 6 0 -1.326362 -0.420967 -0.142784 11 1 0 -0.652433 -1.205890 -0.427333 12 6 0 -2.586984 -0.708175 0.105180 13 1 0 -3.297025 0.042346 0.403404 14 1 0 -2.963004 -1.709853 0.020314 15 6 0 1.609465 -0.039481 -0.420064 16 1 0 1.612587 -0.050077 -1.497317 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9009398 1.9223099 1.6138481 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 216.7931398142 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) = -231.686301722 A.U. after 11 cycles Convg = 0.3493D-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 -0.000376284 -0.000026933 0.000525679 2 1 0.000012327 -0.000000773 -0.000013105 3 1 0.000007118 0.000020313 -0.000046305 4 6 0.001401716 0.001828902 -0.000914552 5 1 0.001219505 0.001340438 0.001488823 6 1 -0.001237288 0.000864090 -0.000873713 7 6 -0.001857189 -0.000263407 0.001249332 8 1 -0.001447582 -0.000507279 -0.001385087 9 1 0.001020538 -0.002842492 0.000159798 10 6 0.000225504 0.001692777 0.001048195 11 1 -0.000466359 -0.000898777 0.000065734 12 6 0.000268392 0.000662364 0.000548928 13 1 -0.000085816 0.000193611 0.000005664 14 1 0.000035593 -0.000038198 -0.000175508 15 6 0.001327923 -0.002051264 -0.001641077 16 1 -0.000048098 0.000026627 -0.000042804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842492 RMS 0.001002194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002878504 RMS 0.000887494 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= 1.21D+00 RLast= 2.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00182 0.00616 0.00655 0.01702 0.01721 Eigenvalues --- 0.03197 0.03198 0.03199 0.03279 0.03824 Eigenvalues --- 0.03977 0.05377 0.05516 0.09679 0.09939 Eigenvalues --- 0.13060 0.13374 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16033 0.21998 0.22013 Eigenvalues --- 0.22178 0.25909 0.31039 0.31465 0.33983 Eigenvalues --- 0.35172 0.35258 0.35538 0.35561 0.36355 Eigenvalues --- 0.36656 0.36657 0.36797 0.36806 0.38765 Eigenvalues --- 0.62908 0.629491000.000001000.000001000.00000 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=-3.10004834D-03. Quartic linear search produced a step of 1.04480. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.11361551 RMS(Int)= 0.00907343 Iteration 2 RMS(Cart)= 0.01533611 RMS(Int)= 0.00015228 Iteration 3 RMS(Cart)= 0.00012197 RMS(Int)= 0.00012829 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 0.00000 0.00007 -0.00004 0.00003 2.03056 R2 2.02849 0.00001 -0.00025 0.00014 -0.00012 2.02837 R3 2.48725 0.00029 0.00017 0.00040 0.00057 2.48782 R4 2.05231 0.00003 0.00074 -0.00017 0.00057 2.05288 R5 2.04775 0.00008 0.00035 0.00007 0.00042 2.04816 R6 2.95901 -0.00262 -0.02180 -0.00142 -0.02323 2.93578 R7 2.85342 -0.00039 -0.00280 -0.00011 -0.00291 2.85051 R8 2.05149 0.00048 0.00145 0.00058 0.00202 2.05351 R9 2.04964 -0.00023 -0.00011 -0.00042 -0.00053 2.04911 R10 2.86488 -0.00050 -0.00397 -0.00054 -0.00450 2.86038 R11 2.02761 0.00036 0.00498 -0.00091 0.00407 2.03167 R12 2.48780 0.00021 -0.00026 0.00045 0.00019 2.48799 R13 2.03212 -0.00010 0.00019 -0.00044 -0.00025 2.03187 R14 2.02822 0.00012 -0.00023 0.00047 0.00024 2.02847 R15 2.03582 0.00001 0.00005 -0.00002 0.00003 2.03585 A1 2.03086 0.00001 0.00010 -0.00004 0.00005 2.03092 A2 2.12590 -0.00001 0.00051 -0.00032 0.00019 2.12609 A3 2.12641 0.00001 -0.00062 0.00038 -0.00025 2.12616 A4 1.87612 -0.00060 0.00836 -0.00308 0.00506 1.88118 A5 1.87424 0.00072 0.00021 0.00295 0.00329 1.87752 A6 1.88769 0.00070 0.01807 -0.00566 0.01222 1.89990 A7 1.90524 0.00116 0.00411 0.00474 0.00873 1.91397 A8 1.91342 0.00099 0.00402 0.00450 0.00829 1.92171 A9 2.00275 -0.00288 -0.03194 -0.00369 -0.03570 1.96705 A10 1.89423 0.00099 0.00338 0.00316 0.00610 1.90033 A11 1.87981 0.00094 0.00645 0.00292 0.00967 1.88948 A12 2.01400 -0.00286 -0.03696 -0.00195 -0.03901 1.97499 A13 1.87076 -0.00069 0.00798 -0.00337 0.00438 1.87514 A14 1.90529 0.00093 0.00013 0.00476 0.00440 1.90969 A15 1.89466 0.00079 0.02255 -0.00577 0.01687 1.91153 A16 2.03512 -0.00072 -0.00299 -0.00449 -0.00748 2.02765 A17 2.16302 0.00021 -0.00358 0.00358 0.00001 2.16303 A18 2.08495 0.00050 0.00656 0.00093 0.00749 2.09244 A19 2.13204 0.00005 0.00164 -0.00086 0.00078 2.13282 A20 2.12256 0.00004 -0.00149 0.00128 -0.00021 2.12235 A21 2.02858 -0.00009 -0.00014 -0.00042 -0.00057 2.02801 A22 2.17695 -0.00002 -0.00240 0.00107 -0.00133 2.17562 A23 2.08759 -0.00005 0.00014 -0.00033 -0.00019 2.08740 A24 2.01864 0.00007 0.00228 -0.00075 0.00153 2.02017 D1 0.00598 0.00010 0.00496 -0.00378 0.00118 0.00716 D2 -3.13909 -0.00008 0.01035 -0.00626 0.00409 -3.13500 D3 -3.13003 0.00005 0.00974 -0.00764 0.00210 -3.12792 D4 0.00809 -0.00013 0.01513 -0.01012 0.00501 0.01310 D5 0.58875 0.00125 0.08873 0.13199 0.22072 0.80947 D6 -1.43115 0.00106 0.07433 0.13278 0.20715 -1.22399 D7 2.73284 0.00123 0.06473 0.13933 0.20418 2.93702 D8 2.61768 0.00153 0.10080 0.13242 0.23314 2.85083 D9 0.59779 0.00134 0.08640 0.13321 0.21958 0.81736 D10 -1.52141 0.00151 0.07680 0.13976 0.21660 -1.30481 D11 -1.51015 0.00166 0.08590 0.13940 0.22521 -1.28493 D12 2.75314 0.00148 0.07150 0.14019 0.21164 2.96479 D13 0.63394 0.00164 0.06190 0.14674 0.20867 0.84261 D14 2.15558 -0.00005 0.02635 -0.01992 0.00662 2.16220 D15 -0.98266 0.00012 0.02116 -0.01753 0.00382 -0.97884 D16 0.11483 -0.00027 0.00431 -0.01550 -0.01125 0.10358 D17 -3.02342 -0.00010 -0.00088 -0.01311 -0.01405 -3.03747 D18 -2.03616 -0.00048 0.01936 -0.02261 -0.00337 -2.03952 D19 1.10879 -0.00031 0.01417 -0.02022 -0.00617 1.10262 D20 -0.46105 -0.00059 -0.01807 -0.03732 -0.05563 -0.51667 D21 2.69473 -0.00066 -0.01785 -0.03924 -0.05733 2.63740 D22 1.67716 -0.00060 -0.04075 -0.03081 -0.07154 1.60562 D23 -1.45025 -0.00066 -0.04053 -0.03274 -0.07324 -1.52349 D24 -2.57221 -0.00047 -0.01897 -0.03543 -0.05419 -2.62640 D25 0.58356 -0.00054 -0.01875 -0.03735 -0.05589 0.52767 D26 -0.02598 -0.00012 -0.00278 -0.00050 -0.00328 -0.02926 D27 3.11601 -0.00007 -0.00769 0.00313 -0.00456 3.11145 D28 3.13017 -0.00018 -0.00248 -0.00244 -0.00492 3.12525 D29 -0.01103 -0.00013 -0.00739 0.00120 -0.00620 -0.01722 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.386531 0.001800 NO RMS Displacement 0.120675 0.001200 NO Predicted change in Energy=-2.749364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881640 0.612147 0.086817 2 1 0 -2.654323 1.585849 0.480309 3 1 0 -3.887654 0.459012 -0.254652 4 6 0 -0.553015 -0.203715 0.509604 5 1 0 -0.350909 -0.978532 1.243732 6 1 0 -0.414527 0.755770 0.994294 7 6 0 0.481599 -0.363708 -0.638216 8 1 0 0.538047 -1.412466 -0.917100 9 1 0 1.456002 -0.075154 -0.259967 10 6 0 0.147773 0.464687 -1.860283 11 1 0 -0.896337 0.651390 -2.035924 12 6 0 1.048509 0.938017 -2.695769 13 1 0 2.102684 0.786314 -2.548138 14 1 0 0.767904 1.498990 -3.566858 15 6 0 -1.977402 -0.343171 0.033132 16 1 0 -2.242620 -1.304618 -0.374186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074525 0.000000 3 H 1.073366 1.825112 0.000000 4 C 2.503373 2.760234 3.484697 0.000000 5 H 3.205201 3.530521 4.101250 1.086339 0.000000 6 H 2.632639 2.443337 3.702775 1.083842 1.753302 7 C 3.576219 3.858222 4.462551 1.553549 2.147745 8 H 4.098923 4.597158 4.850577 2.164943 2.376496 9 H 4.405426 4.494631 5.370290 2.155206 2.518358 10 C 3.604204 3.819308 4.343127 2.560123 3.459258 11 H 2.906716 3.208607 3.486820 2.707174 3.702740 12 C 4.826494 4.921191 5.527585 3.760697 4.599043 13 H 5.640639 5.695600 6.422722 4.169254 4.849029 14 H 5.239752 5.300824 5.807450 4.611027 5.525543 15 C 1.316496 2.092679 2.091741 1.508427 2.124785 16 H 2.072404 3.042114 2.414708 2.201781 2.510490 6 7 8 9 10 6 H 0.000000 7 C 2.172870 0.000000 8 H 3.043365 1.086672 0.000000 9 H 2.400517 1.084341 1.750105 0.000000 10 C 2.923956 1.513646 2.136729 2.136329 0.000000 11 H 3.070059 2.209688 2.751132 3.035686 1.075116 12 C 3.973695 2.499879 2.991489 2.669400 1.316588 13 H 4.345815 2.756496 3.153254 2.529042 2.097205 14 H 4.770181 3.482608 3.943429 3.726518 2.089676 15 C 2.138710 2.549081 2.893755 3.456298 2.958719 16 H 3.075689 2.894200 2.835224 3.899286 3.324590 11 12 13 14 15 11 H 0.000000 12 C 2.073638 0.000000 13 H 3.045439 1.075218 0.000000 14 H 2.414929 1.073418 1.824099 0.000000 15 C 2.537488 4.271355 4.958406 4.887759 0.000000 16 H 2.898244 4.609847 5.289587 5.207362 1.077325 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 -2.252540 -0.971010 -0.191313 2 1 0 -2.197139 -1.124884 -1.253319 3 1 0 -2.859797 -1.663699 0.359628 4 6 0 -0.760974 1.035903 -0.311344 5 1 0 -1.132562 2.030072 -0.079649 6 1 0 -0.832294 0.897498 -1.383944 7 6 0 0.728865 0.978444 0.125225 8 1 0 0.820079 1.403315 1.121227 9 1 0 1.304659 1.603190 -0.548533 10 6 0 1.296163 -0.424871 0.122883 11 1 0 0.598292 -1.218863 0.318906 12 6 0 2.565454 -0.704121 -0.087652 13 1 0 3.292181 0.058907 -0.301548 14 1 0 2.932705 -1.712196 -0.053945 15 6 0 -1.616045 0.017598 0.400878 16 1 0 -1.691662 0.135000 1.469114 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8810964 1.9694067 1.6467601 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 217.8345015143 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) = -231.689110170 A.U. after 13 cycles Convg = 0.5715D-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 -0.000803545 -0.000384244 0.000544565 2 1 -0.000048392 -0.000117791 0.000340714 3 1 0.000016679 0.000191653 -0.000463089 4 6 0.000731591 -0.000752681 -0.000304101 5 1 0.000046527 0.001273403 0.001470037 6 1 -0.000771982 0.000602458 -0.001043866 7 6 -0.001738314 0.001136528 0.000332364 8 1 -0.001557052 -0.000084702 -0.000471084 9 1 0.000960110 -0.001953897 -0.000869441 10 6 0.002802678 0.001546177 -0.000796551 11 1 0.001521356 -0.001333817 -0.000567385 12 6 -0.000456172 0.001056194 -0.000054652 13 1 -0.000121287 -0.000169322 -0.000041970 14 1 0.000120839 0.000388489 0.000012568 15 6 -0.001024081 -0.001346461 0.001796491 16 1 0.000321046 -0.000051986 0.000115400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802678 RMS 0.000958681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005056802 RMS 0.001213475 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.02D+00 RLast= 6.71D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.825 Quartic linear search produced a step of 0.89478. Iteration 1 RMS(Cart)= 0.10748468 RMS(Int)= 0.00505949 Iteration 2 RMS(Cart)= 0.01014568 RMS(Int)= 0.00009052 Iteration 3 RMS(Cart)= 0.00004021 RMS(Int)= 0.00008854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00001 0.00003 0.00000 0.00003 2.03059 R2 2.02837 0.00010 -0.00011 0.00000 -0.00011 2.02826 R3 2.48782 0.00037 0.00051 0.00000 0.00051 2.48833 R4 2.05288 0.00009 0.00051 0.00000 0.00051 2.05339 R5 2.04816 -0.00003 0.00037 0.00000 0.00037 2.04854 R6 2.93578 0.00277 -0.02078 0.00000 -0.02078 2.91500 R7 2.85051 0.00087 -0.00260 0.00000 -0.00260 2.84791 R8 2.05351 0.00012 0.00181 0.00000 0.00181 2.05532 R9 2.04911 0.00004 -0.00048 0.00000 -0.00048 2.04863 R10 2.86038 0.00113 -0.00403 0.00000 -0.00403 2.85635 R11 2.03167 -0.00162 0.00364 0.00000 0.00364 2.03531 R12 2.48799 0.00020 0.00017 0.00000 0.00017 2.48816 R13 2.03187 -0.00010 -0.00022 0.00000 -0.00022 2.03165 R14 2.02847 0.00016 0.00022 0.00000 0.00022 2.02868 R15 2.03585 -0.00008 0.00003 0.00000 0.00003 2.03588 A1 2.03092 -0.00001 0.00005 0.00000 0.00005 2.03097 A2 2.12609 -0.00011 0.00017 0.00000 0.00017 2.12626 A3 2.12616 0.00012 -0.00022 0.00000 -0.00022 2.12594 A4 1.88118 0.00025 0.00453 0.00000 0.00432 1.88550 A5 1.87752 -0.00026 0.00294 0.00000 0.00297 1.88049 A6 1.89990 -0.00211 0.01093 0.00000 0.01075 1.91065 A7 1.91397 -0.00116 0.00781 0.00000 0.00777 1.92175 A8 1.92171 -0.00058 0.00742 0.00000 0.00731 1.92903 A9 1.96705 0.00372 -0.03194 0.00000 -0.03197 1.93508 A10 1.90033 -0.00177 0.00545 0.00000 0.00516 1.90549 A11 1.88948 -0.00059 0.00865 0.00000 0.00884 1.89832 A12 1.97499 0.00506 -0.03491 0.00000 -0.03495 1.94004 A13 1.87514 0.00042 0.00392 0.00000 0.00368 1.87883 A14 1.90969 -0.00070 0.00393 0.00000 0.00361 1.91330 A15 1.91153 -0.00261 0.01509 0.00000 0.01516 1.92669 A16 2.02765 -0.00044 -0.00669 0.00000 -0.00669 2.02096 A17 2.16303 0.00113 0.00000 0.00000 0.00000 2.16303 A18 2.09244 -0.00069 0.00670 0.00000 0.00670 2.09915 A19 2.13282 -0.00020 0.00070 0.00000 0.00070 2.13352 A20 2.12235 0.00026 -0.00019 0.00000 -0.00019 2.12216 A21 2.02801 -0.00005 -0.00051 0.00000 -0.00051 2.02750 A22 2.17562 0.00104 -0.00119 0.00000 -0.00119 2.17443 A23 2.08740 -0.00018 -0.00017 0.00000 -0.00017 2.08723 A24 2.02017 -0.00086 0.00137 0.00000 0.00137 2.02153 D1 0.00716 -0.00024 0.00106 0.00000 0.00106 0.00822 D2 -3.13500 -0.00038 0.00366 0.00000 0.00365 -3.13135 D3 -3.12792 -0.00035 0.00188 0.00000 0.00188 -3.12604 D4 0.01310 -0.00049 0.00448 0.00000 0.00448 0.01758 D5 0.80947 0.00061 0.19750 0.00000 0.19751 1.00699 D6 -1.22399 0.00139 0.18536 0.00000 0.18536 -1.03863 D7 2.93702 0.00183 0.18269 0.00000 0.18278 3.11980 D8 2.85083 0.00014 0.20861 0.00000 0.20860 3.05943 D9 0.81736 0.00092 0.19647 0.00000 0.19645 1.01382 D10 -1.30481 0.00136 0.19381 0.00000 0.19386 -1.11094 D11 -1.28493 0.00114 0.20152 0.00000 0.20145 -1.08348 D12 2.96479 0.00192 0.18937 0.00000 0.18930 -3.12910 D13 0.84261 0.00236 0.18671 0.00000 0.18672 1.02933 D14 2.16220 -0.00105 0.00592 0.00000 0.00605 2.16825 D15 -0.97884 -0.00091 0.00342 0.00000 0.00354 -0.97530 D16 0.10358 0.00024 -0.01007 0.00000 -0.01013 0.09345 D17 -3.03747 0.00038 -0.01257 0.00000 -0.01264 -3.05010 D18 -2.03952 -0.00046 -0.00301 0.00000 -0.00307 -2.04260 D19 1.10262 -0.00032 -0.00552 0.00000 -0.00558 1.09704 D20 -0.51667 -0.00063 -0.04977 0.00000 -0.04993 -0.56661 D21 2.63740 -0.00067 -0.05129 0.00000 -0.05144 2.58596 D22 1.60562 0.00002 -0.06401 0.00000 -0.06401 1.54161 D23 -1.52349 -0.00002 -0.06553 0.00000 -0.06552 -1.58901 D24 -2.62640 -0.00140 -0.04849 0.00000 -0.04835 -2.67475 D25 0.52767 -0.00144 -0.05001 0.00000 -0.04986 0.47781 D26 -0.02926 0.00017 -0.00293 0.00000 -0.00293 -0.03219 D27 3.11145 0.00031 -0.00408 0.00000 -0.00407 3.10738 D28 3.12525 0.00013 -0.00440 0.00000 -0.00441 3.12084 D29 -0.01722 0.00027 -0.00555 0.00000 -0.00555 -0.02278 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.343565 0.001800 NO RMS Displacement 0.108084 0.001200 NO Predicted change in Energy=-1.480347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883269 0.565788 0.052189 2 1 0 -2.672345 1.576068 0.351327 3 1 0 -3.891349 0.359722 -0.253275 4 6 0 -0.530577 -0.155699 0.501887 5 1 0 -0.284352 -0.855933 1.295463 6 1 0 -0.397805 0.848700 0.887502 7 6 0 0.443899 -0.408139 -0.666932 8 1 0 0.357076 -1.443942 -0.987111 9 1 0 1.457881 -0.256961 -0.314464 10 6 0 0.148721 0.509520 -1.831168 11 1 0 -0.885980 0.775661 -1.967475 12 6 0 1.066134 0.966916 -2.657474 13 1 0 2.109739 0.736797 -2.540117 14 1 0 0.810164 1.592559 -3.491454 15 6 0 -1.957508 -0.370487 0.067220 16 1 0 -2.206341 -1.369758 -0.249323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 H 1.073311 1.825106 0.000000 4 C 2.501586 2.758416 3.482918 0.000000 5 H 3.212693 3.536741 4.109359 1.086608 0.000000 6 H 2.637294 2.447465 3.707468 1.084040 1.756438 7 C 3.540581 3.832089 4.422114 1.542552 2.140529 8 H 3.952088 4.482106 4.673418 2.159771 2.442811 9 H 4.433615 4.567499 5.385007 2.151894 2.446631 10 C 3.569757 3.722798 4.339856 2.519347 3.439162 11 H 2.848202 3.034567 3.484786 2.662985 3.697407 12 C 4.806346 4.837373 5.543058 3.713666 4.557664 13 H 5.628448 5.650943 6.433109 4.125725 4.793760 14 H 5.220451 5.186049 5.840369 4.560785 5.487043 15 C 1.316765 2.093033 2.091809 1.507051 2.131593 16 H 2.072554 3.042340 2.414616 2.201463 2.518813 6 7 8 9 10 6 H 0.000000 7 C 2.168957 0.000000 8 H 3.056178 1.087631 0.000000 9 H 2.471999 1.084089 1.753040 0.000000 10 C 2.793726 1.511513 2.138190 2.145177 0.000000 11 H 2.897334 2.204852 2.726342 3.048350 1.077041 12 C 3.837180 2.498041 3.017468 2.672272 1.316677 13 H 4.248397 2.755852 3.199887 2.523095 2.097583 14 H 4.603018 3.480641 3.961989 3.732764 2.089744 15 C 2.142884 2.511404 2.760656 3.438525 2.968921 16 H 3.079728 2.850066 2.668509 3.830023 3.402974 11 12 13 14 15 11 H 0.000000 12 C 2.079285 0.000000 13 H 3.050207 1.075100 0.000000 14 H 2.422135 1.073532 1.823806 0.000000 15 C 2.569399 4.284275 4.956489 4.917084 0.000000 16 H 3.049299 4.687038 5.321076 5.327854 1.077339 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 2.234040 -0.979711 0.144442 2 1 0 2.112843 -1.248664 1.177696 3 1 0 2.879119 -1.608356 -0.439232 4 6 0 0.728788 1.003294 0.389068 5 1 0 1.096531 2.021213 0.292512 6 1 0 0.721780 0.747560 1.442488 7 6 0 -0.706396 0.966415 -0.175161 8 1 0 -0.692846 1.305421 -1.208521 9 1 0 -1.321057 1.658111 0.389637 10 6 0 -1.284019 -0.428668 -0.106112 11 1 0 -0.578802 -1.234211 -0.223530 12 6 0 -2.562820 -0.686707 0.072001 13 1 0 -3.291064 0.091825 0.211242 14 1 0 -2.937130 -1.692795 0.084247 15 6 0 1.630511 0.068722 -0.375571 16 1 0 1.770002 0.299832 -1.418542 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9773004 1.9852861 1.6663254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5837571928 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) = -231.690354991 A.U. after 13 cycles Convg = 0.5983D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001150580 -0.000733902 0.000418883 2 1 -0.000113940 -0.000160383 0.000721437 3 1 0.000022283 0.000307004 -0.000902502 4 6 -0.000792098 -0.004379990 0.001510543 5 1 -0.001467166 0.001164164 0.001641718 6 1 -0.000242648 0.000047709 -0.000988320 7 6 -0.000190252 0.003193409 -0.000917835 8 1 -0.001105312 0.000444364 0.000486866 9 1 0.001115606 -0.000845309 -0.002188911 10 6 0.004839442 0.000520993 -0.003023824 11 1 0.002867566 -0.001865817 -0.001268975 12 6 -0.001231358 0.001627329 -0.000587467 13 1 -0.000260767 -0.000579081 -0.000134283 14 1 0.000278290 0.000837748 0.000298339 15 6 -0.003239641 0.000442583 0.004525111 16 1 0.000670577 -0.000020822 0.000409218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004839442 RMS 0.001683611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011151215 RMS 0.002580194 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 Eigenvalues --- 0.00292 0.00595 0.00650 0.01718 0.01720 Eigenvalues --- 0.03198 0.03199 0.03212 0.03299 0.04236 Eigenvalues --- 0.04409 0.05467 0.05602 0.09044 0.09328 Eigenvalues --- 0.12637 0.13001 0.15978 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16030 0.21934 0.22003 Eigenvalues --- 0.22116 0.25647 0.30972 0.31471 0.34697 Eigenvalues --- 0.35172 0.35249 0.35542 0.35574 0.36356 Eigenvalues --- 0.36655 0.36656 0.36798 0.36806 0.39425 Eigenvalues --- 0.62910 0.629461000.000001000.000001000.00000 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=-2.18658610D-03. Quartic linear search produced a step of 0.24344. Iteration 1 RMS(Cart)= 0.09520875 RMS(Int)= 0.00229590 Iteration 2 RMS(Cart)= 0.00437662 RMS(Int)= 0.00003085 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00003043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00003 0.00001 0.00017 0.00018 2.03077 R2 2.02826 0.00018 -0.00003 0.00020 0.00017 2.02843 R3 2.48833 0.00045 0.00012 0.00042 0.00055 2.48887 R4 2.05339 0.00012 0.00012 0.00116 0.00128 2.05467 R5 2.04854 -0.00034 0.00009 -0.00082 -0.00073 2.04781 R6 2.91500 0.00900 -0.00506 0.01782 0.01277 2.92777 R7 2.84791 0.00214 -0.00063 0.00497 0.00433 2.85225 R8 2.05532 -0.00048 0.00044 -0.00167 -0.00123 2.05410 R9 2.04863 0.00021 -0.00012 0.00161 0.00150 2.05013 R10 2.85635 0.00269 -0.00098 0.00463 0.00365 2.86000 R11 2.03531 -0.00306 0.00089 -0.00351 -0.00262 2.03269 R12 2.48816 0.00008 0.00004 -0.00056 -0.00052 2.48764 R13 2.03165 -0.00014 -0.00005 -0.00011 -0.00017 2.03148 R14 2.02868 0.00019 0.00005 -0.00002 0.00003 2.02871 R15 2.03588 -0.00026 0.00001 -0.00074 -0.00073 2.03514 A1 2.03097 -0.00005 0.00001 -0.00029 -0.00028 2.03069 A2 2.12626 -0.00019 0.00004 -0.00057 -0.00053 2.12573 A3 2.12594 0.00024 -0.00005 0.00085 0.00080 2.12673 A4 1.88550 0.00088 0.00105 -0.00477 -0.00374 1.88176 A5 1.88049 -0.00054 0.00072 0.00657 0.00729 1.88778 A6 1.91065 -0.00438 0.00262 -0.00881 -0.00630 1.90435 A7 1.92175 -0.00315 0.00189 -0.01212 -0.01021 1.91154 A8 1.92903 -0.00199 0.00178 -0.00309 -0.00130 1.92773 A9 1.93508 0.00898 -0.00778 0.02174 0.01393 1.94901 A10 1.90549 -0.00378 0.00126 -0.00962 -0.00843 1.89706 A11 1.89832 -0.00142 0.00215 0.00137 0.00358 1.90190 A12 1.94004 0.01115 -0.00851 0.02652 0.01799 1.95802 A13 1.87883 0.00124 0.00090 -0.00540 -0.00454 1.87428 A14 1.91330 -0.00209 0.00088 0.00143 0.00227 1.91558 A15 1.92669 -0.00542 0.00369 -0.01533 -0.01168 1.91500 A16 2.02096 -0.00040 -0.00163 -0.00095 -0.00258 2.01838 A17 2.16303 0.00221 0.00000 0.00694 0.00694 2.16997 A18 2.09915 -0.00180 0.00163 -0.00598 -0.00435 2.09480 A19 2.13352 -0.00051 0.00017 -0.00241 -0.00224 2.13128 A20 2.12216 0.00049 -0.00005 0.00171 0.00166 2.12382 A21 2.02750 0.00002 -0.00012 0.00070 0.00058 2.02808 A22 2.17443 0.00209 -0.00029 0.00717 0.00687 2.18130 A23 2.08723 -0.00032 -0.00004 0.00041 0.00036 2.08759 A24 2.02153 -0.00177 0.00033 -0.00758 -0.00724 2.01429 D1 0.00822 -0.00061 0.00026 -0.01278 -0.01252 -0.00430 D2 -3.13135 -0.00067 0.00089 -0.01110 -0.01021 -3.14156 D3 -3.12604 -0.00077 0.00046 -0.01193 -0.01148 -3.13752 D4 0.01758 -0.00083 0.00109 -0.01025 -0.00916 0.00842 D5 1.00699 -0.00011 0.04808 0.08091 0.12903 1.13602 D6 -1.03863 0.00133 0.04512 0.09199 0.13717 -0.90145 D7 3.11980 0.00192 0.04449 0.09327 0.13778 -3.02561 D8 3.05943 -0.00110 0.05078 0.07230 0.12310 -3.10065 D9 1.01382 0.00033 0.04782 0.08339 0.13124 1.14506 D10 -1.11094 0.00092 0.04719 0.08467 0.13184 -0.97910 D11 -1.08348 0.00030 0.04904 0.07481 0.12382 -0.95966 D12 -3.12910 0.00174 0.04608 0.08590 0.13196 -2.99714 D13 1.02933 0.00233 0.04545 0.08718 0.13256 1.16189 D14 2.16825 -0.00208 0.00147 -0.03840 -0.03690 2.13136 D15 -0.97530 -0.00203 0.00086 -0.04001 -0.03912 -1.01441 D16 0.09345 0.00078 -0.00247 -0.02516 -0.02764 0.06581 D17 -3.05010 0.00083 -0.00308 -0.02678 -0.02986 -3.07996 D18 -2.04260 0.00000 -0.00075 -0.02253 -0.02330 -2.06590 D19 1.09704 0.00005 -0.00136 -0.02414 -0.02553 1.07151 D20 -0.56661 -0.00044 -0.01216 -0.05981 -0.07204 -0.63865 D21 2.58596 -0.00050 -0.01252 -0.06116 -0.07376 2.51220 D22 1.54161 0.00065 -0.01558 -0.05378 -0.06935 1.47227 D23 -1.58901 0.00059 -0.01595 -0.05513 -0.07106 -1.66007 D24 -2.67475 -0.00240 -0.01177 -0.06883 -0.08054 -2.75529 D25 0.47781 -0.00246 -0.01214 -0.07018 -0.08226 0.39555 D26 -0.03219 0.00053 -0.00071 0.01632 0.01561 -0.01658 D27 3.10738 0.00080 -0.00099 0.01887 0.01787 3.12526 D28 3.12084 0.00046 -0.00107 0.01488 0.01381 3.13465 D29 -0.02278 0.00073 -0.00135 0.01742 0.01607 -0.00670 Item Value Threshold Converged? Maximum Force 0.011151 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.260726 0.001800 NO RMS Displacement 0.095846 0.001200 NO Predicted change in Energy=-1.304634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938910 0.519034 0.113780 2 1 0 -2.749630 1.545106 0.371063 3 1 0 -3.951481 0.270932 -0.141825 4 6 0 -0.539264 -0.117113 0.472952 5 1 0 -0.251266 -0.754348 1.305525 6 1 0 -0.411082 0.912990 0.784027 7 6 0 0.405941 -0.420168 -0.716627 8 1 0 0.236707 -1.442660 -1.044343 9 1 0 1.433840 -0.354854 -0.375852 10 6 0 0.190359 0.530385 -1.874422 11 1 0 -0.828621 0.827034 -2.049665 12 6 0 1.151346 0.984061 -2.651341 13 1 0 2.181399 0.714607 -2.502894 14 1 0 0.948134 1.646508 -3.471324 15 6 0 -1.982126 -0.386035 0.120889 16 1 0 -2.211256 -1.404666 -0.143150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074637 0.000000 3 H 1.073401 1.825108 0.000000 4 C 2.508383 2.767503 3.488805 0.000000 5 H 3.203933 3.521723 4.103366 1.087285 0.000000 6 H 2.644682 2.457421 3.715355 1.083655 1.754285 7 C 3.572073 3.873371 4.449174 1.549307 2.152370 8 H 3.908200 4.455146 4.614310 2.159025 2.496752 9 H 4.486018 4.655014 5.426607 2.161048 2.413754 10 C 3.707479 3.836066 4.497116 2.542001 3.457982 11 H 3.037873 3.172669 3.701534 2.709010 3.753852 12 C 4.959066 4.966620 5.731062 3.719133 4.543806 13 H 5.753502 5.767530 6.586631 4.116967 4.751814 14 H 5.406781 5.333637 6.081447 4.569467 5.479139 15 C 1.317055 2.093073 2.092602 1.509344 2.129529 16 H 2.072707 3.042272 2.415785 2.198394 2.522525 6 7 8 9 10 6 H 0.000000 7 C 2.167210 0.000000 8 H 3.051500 1.086981 0.000000 9 H 2.521207 1.084881 1.750237 0.000000 10 C 2.752357 1.513446 2.141048 2.139066 0.000000 11 H 2.865578 2.203781 2.701316 3.052415 1.075654 12 C 3.774650 2.504118 3.050899 2.655248 1.316404 13 H 4.190962 2.762375 3.250077 2.495375 2.095985 14 H 4.526978 3.486185 3.992408 3.717971 2.090466 15 C 2.143688 2.530902 2.719824 3.452035 3.088817 16 H 3.077631 2.854441 2.608853 3.800392 3.536875 11 12 13 14 15 11 H 0.000000 12 C 2.075318 0.000000 13 H 3.046026 1.075011 0.000000 14 H 2.418576 1.073547 1.824072 0.000000 15 C 2.741061 4.402394 5.042875 5.061784 0.000000 16 H 3.244528 4.827436 5.418037 5.510731 1.076952 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 2.319860 -0.949210 0.120885 2 1 0 2.181044 -1.287027 1.131556 3 1 0 3.008115 -1.513022 -0.479624 4 6 0 0.710469 0.949879 0.429609 5 1 0 1.060228 1.979313 0.440673 6 1 0 0.651463 0.608688 1.456456 7 6 0 -0.702406 0.926680 -0.205687 8 1 0 -0.621619 1.230961 -1.246078 9 1 0 -1.327568 1.656415 0.297927 10 6 0 -1.344654 -0.441125 -0.121162 11 1 0 -0.678291 -1.276649 -0.243189 12 6 0 -2.629785 -0.646944 0.076316 13 1 0 -3.324496 0.162693 0.208658 14 1 0 -3.042985 -1.637056 0.114360 15 6 0 1.686815 0.104626 -0.351682 16 1 0 1.852317 0.412244 -1.370410 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3570175 1.8746982 1.6095388 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 217.1903231249 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) = -231.691703832 A.U. after 11 cycles Convg = 0.5276D-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 0.000141654 -0.000267044 0.000301937 2 1 -0.000007557 -0.000052747 0.000125501 3 1 0.000058813 0.000040326 -0.000307049 4 6 -0.000013003 -0.001402081 0.000293162 5 1 -0.000538299 0.000604940 0.000103424 6 1 -0.000336529 0.000273997 -0.000010991 7 6 0.000478692 0.001637513 0.000061832 8 1 -0.000723666 0.000008515 -0.000287976 9 1 0.000165898 -0.000636555 -0.001110911 10 6 0.001044987 -0.001022310 0.000152719 11 1 0.000440430 -0.001059238 -0.000594576 12 6 -0.000334383 0.001065517 0.000235457 13 1 -0.000104579 -0.000055475 0.000083102 14 1 0.000043209 0.000106109 0.000063913 15 6 -0.000539730 0.000931461 0.000833714 16 1 0.000224063 -0.000172930 0.000056740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637513 RMS 0.000568317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001680123 RMS 0.000463217 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.03D+00 RLast= 4.44D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00288 0.00584 0.00677 0.01719 0.01723 Eigenvalues --- 0.03198 0.03198 0.03221 0.03281 0.04138 Eigenvalues --- 0.04339 0.05436 0.05598 0.09192 0.09405 Eigenvalues --- 0.12735 0.13092 0.15974 0.15992 0.16000 Eigenvalues --- 0.16001 0.16008 0.16024 0.21914 0.21999 Eigenvalues --- 0.22113 0.25592 0.29869 0.31468 0.34238 Eigenvalues --- 0.35181 0.35222 0.35546 0.35628 0.36359 Eigenvalues --- 0.36656 0.36657 0.36785 0.36806 0.37630 Eigenvalues --- 0.62920 0.629811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.70006492D-04. Quartic linear search produced a step of 0.36798. Iteration 1 RMS(Cart)= 0.07885230 RMS(Int)= 0.00252178 Iteration 2 RMS(Cart)= 0.00370230 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00001305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 -0.00002 0.00007 -0.00007 0.00000 2.03077 R2 2.02843 0.00001 0.00006 -0.00008 -0.00002 2.02842 R3 2.48887 -0.00033 0.00020 -0.00063 -0.00043 2.48844 R4 2.05467 -0.00042 0.00047 -0.00140 -0.00093 2.05375 R5 2.04781 0.00022 -0.00027 0.00099 0.00072 2.04853 R6 2.92777 0.00168 0.00470 -0.00196 0.00273 2.93050 R7 2.85225 -0.00020 0.00159 -0.00239 -0.00079 2.85146 R8 2.05410 0.00019 -0.00045 0.00144 0.00099 2.05508 R9 2.05013 -0.00023 0.00055 -0.00110 -0.00055 2.04958 R10 2.86000 -0.00072 0.00134 -0.00505 -0.00371 2.85629 R11 2.03269 -0.00061 -0.00096 0.00005 -0.00092 2.03178 R12 2.48764 -0.00013 -0.00019 -0.00031 -0.00050 2.48715 R13 2.03148 -0.00007 -0.00006 -0.00023 -0.00030 2.03118 R14 2.02871 0.00001 0.00001 -0.00002 -0.00001 2.02870 R15 2.03514 0.00010 -0.00027 0.00043 0.00016 2.03531 A1 2.03069 0.00003 -0.00010 0.00031 0.00020 2.03089 A2 2.12573 -0.00002 -0.00019 0.00009 -0.00010 2.12563 A3 2.12673 -0.00001 0.00029 -0.00037 -0.00008 2.12665 A4 1.88176 0.00005 -0.00138 0.00009 -0.00129 1.88047 A5 1.88778 0.00018 0.00268 0.00685 0.00953 1.89731 A6 1.90435 -0.00066 -0.00232 0.00359 0.00122 1.90557 A7 1.91154 -0.00027 -0.00376 0.00168 -0.00209 1.90945 A8 1.92773 -0.00062 -0.00048 -0.00521 -0.00569 1.92204 A9 1.94901 0.00130 0.00513 -0.00651 -0.00140 1.94761 A10 1.89706 -0.00013 -0.00310 0.00308 -0.00007 1.89699 A11 1.90190 0.00021 0.00132 0.00906 0.01038 1.91228 A12 1.95802 0.00107 0.00662 -0.01050 -0.00389 1.95413 A13 1.87428 0.00005 -0.00167 0.00087 -0.00082 1.87346 A14 1.91558 -0.00055 0.00084 -0.00628 -0.00545 1.91012 A15 1.91500 -0.00068 -0.00430 0.00432 0.00001 1.91501 A16 2.01838 -0.00045 -0.00095 -0.00433 -0.00528 2.01309 A17 2.16997 0.00088 0.00255 0.00372 0.00627 2.17624 A18 2.09480 -0.00043 -0.00160 0.00065 -0.00095 2.09385 A19 2.13128 -0.00019 -0.00082 -0.00081 -0.00164 2.12964 A20 2.12382 0.00012 0.00061 0.00043 0.00104 2.12486 A21 2.02808 0.00006 0.00021 0.00038 0.00060 2.02868 A22 2.18130 0.00024 0.00253 -0.00002 0.00251 2.18380 A23 2.08759 0.00015 0.00013 0.00153 0.00166 2.08925 A24 2.01429 -0.00039 -0.00267 -0.00152 -0.00419 2.01010 D1 -0.00430 -0.00013 -0.00461 -0.00332 -0.00793 -0.01224 D2 -3.14156 -0.00010 -0.00376 0.00098 -0.00277 3.13886 D3 -3.13752 -0.00029 -0.00422 -0.00820 -0.01243 3.13324 D4 0.00842 -0.00025 -0.00337 -0.00390 -0.00727 0.00115 D5 1.13602 0.00016 0.04748 0.03144 0.07894 1.21496 D6 -0.90145 0.00005 0.05048 0.02369 0.07418 -0.82727 D7 -3.02561 0.00007 0.05070 0.01884 0.06955 -2.95606 D8 -3.10065 0.00017 0.04530 0.03636 0.08167 -3.01899 D9 1.14506 0.00006 0.04829 0.02861 0.07691 1.22196 D10 -0.97910 0.00008 0.04851 0.02377 0.07227 -0.90683 D11 -0.95966 0.00007 0.04556 0.02652 0.07207 -0.88760 D12 -2.99714 -0.00004 0.04856 0.01877 0.06731 -2.92983 D13 1.16189 -0.00002 0.04878 0.01392 0.06267 1.22456 D14 2.13136 -0.00050 -0.01358 -0.00760 -0.02117 2.11019 D15 -1.01441 -0.00053 -0.01439 -0.01173 -0.02611 -1.04052 D16 0.06581 0.00021 -0.01017 -0.00680 -0.01697 0.04884 D17 -3.07996 0.00018 -0.01099 -0.01093 -0.02191 -3.10187 D18 -2.06590 0.00010 -0.00858 -0.00079 -0.00938 -2.07528 D19 1.07151 0.00007 -0.00939 -0.00492 -0.01432 1.05719 D20 -0.63865 -0.00056 -0.02651 -0.12840 -0.15494 -0.79359 D21 2.51220 -0.00062 -0.02714 -0.13289 -0.16006 2.35214 D22 1.47227 -0.00040 -0.02552 -0.13580 -0.16131 1.31096 D23 -1.66007 -0.00046 -0.02615 -0.14029 -0.16643 -1.82650 D24 -2.75529 -0.00106 -0.02964 -0.13590 -0.16553 -2.92082 D25 0.39555 -0.00112 -0.03027 -0.14039 -0.17064 0.22491 D26 -0.01658 0.00004 0.00574 0.00026 0.00601 -0.01057 D27 3.12526 0.00014 0.00658 0.00277 0.00935 3.13460 D28 3.13465 -0.00003 0.00508 -0.00439 0.00069 3.13533 D29 -0.00670 0.00008 0.00591 -0.00188 0.00403 -0.00267 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.228176 0.001800 NO RMS Displacement 0.078699 0.001200 NO Predicted change in Energy=-3.988742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940591 0.520919 0.136436 2 1 0 -2.748388 1.555450 0.354728 3 1 0 -3.957364 0.262677 -0.090841 4 6 0 -0.529327 -0.099290 0.450113 5 1 0 -0.221328 -0.686959 1.310872 6 1 0 -0.396165 0.947161 0.699801 7 6 0 0.381343 -0.462156 -0.751489 8 1 0 0.148642 -1.475057 -1.071710 9 1 0 1.419136 -0.453079 -0.436457 10 6 0 0.192104 0.488195 -1.911491 11 1 0 -0.829434 0.713186 -2.160142 12 6 0 1.171767 1.027368 -2.605597 13 1 0 2.204421 0.829861 -2.382148 14 1 0 0.982729 1.693042 -3.426351 15 6 0 -1.981291 -0.381055 0.151341 16 1 0 -2.212167 -1.409451 -0.070269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074638 0.000000 3 H 1.073392 1.825217 0.000000 4 C 2.509431 2.769746 3.489282 0.000000 5 H 3.198853 3.511216 4.101777 1.086795 0.000000 6 H 2.640675 2.453985 3.711572 1.084037 1.753375 7 C 3.576324 3.884542 4.448170 1.550755 2.160343 8 H 3.871292 4.428485 4.565206 2.160630 2.536666 9 H 4.503787 4.693444 5.434934 2.169720 2.408108 10 C 3.742840 3.862807 4.536928 2.538263 3.454785 11 H 3.125414 3.273585 3.777421 2.750202 3.791851 12 C 4.968573 4.940649 5.763396 3.674295 4.496483 13 H 5.736712 5.705023 6.598438 4.044553 4.671552 14 H 5.427684 5.313824 6.129934 4.530534 5.436491 15 C 1.316828 2.092810 2.092345 1.508925 2.129686 16 H 2.073561 3.042826 2.417053 2.195283 2.528436 6 7 8 9 10 6 H 0.000000 7 C 2.167242 0.000000 8 H 3.049952 1.087502 0.000000 9 H 2.558725 1.084593 1.749897 0.000000 10 C 2.715798 1.511484 2.135763 2.137131 0.000000 11 H 2.902023 2.198115 2.632438 3.063875 1.075169 12 C 3.659303 2.506226 3.108332 2.637818 1.316142 13 H 4.034256 2.766220 3.355015 2.459334 2.094677 14 H 4.413934 3.487324 4.034463 3.706177 2.090823 15 C 2.139530 2.530557 2.688737 3.451608 3.120019 16 H 3.073189 2.843892 2.565269 3.772943 3.573748 11 12 13 14 15 11 H 0.000000 12 C 2.074114 0.000000 13 H 3.044204 1.074855 0.000000 14 H 2.418127 1.073543 1.824273 0.000000 15 C 2.804833 4.418838 5.040344 5.087943 0.000000 16 H 3.284068 4.880264 5.464938 5.576388 1.077039 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 2.334670 -0.940860 0.118161 2 1 0 2.165911 -1.332777 1.104451 3 1 0 3.047075 -1.466995 -0.488330 4 6 0 0.684281 0.917763 0.463099 5 1 0 1.026856 1.944234 0.563718 6 1 0 0.579365 0.505276 1.460086 7 6 0 -0.697407 0.921289 -0.241008 8 1 0 -0.559331 1.218409 -1.277983 9 1 0 -1.340274 1.660607 0.224259 10 6 0 -1.361058 -0.435769 -0.190595 11 1 0 -0.724684 -1.268456 -0.430699 12 6 0 -2.624826 -0.640692 0.114571 13 1 0 -3.288702 0.166600 0.365294 14 1 0 -3.049516 -1.626540 0.129900 15 6 0 1.704654 0.129120 -0.320314 16 1 0 1.901421 0.494534 -1.314179 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4167909 1.8601757 1.6100686 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 217.1049665909 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) = -231.692271233 A.U. after 11 cycles Convg = 0.4404D-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 0.000293667 -0.000067265 -0.000026101 2 1 0.000029267 -0.000026473 -0.000150824 3 1 -0.000033446 -0.000060287 0.000199795 4 6 -0.000251219 0.000687709 0.000640606 5 1 -0.000096739 -0.000229760 -0.000324016 6 1 0.000341422 -0.000110003 0.000228621 7 6 0.000874054 0.000535127 -0.000892165 8 1 -0.000311359 -0.000003761 0.000259531 9 1 -0.000061049 -0.000019939 -0.000255917 10 6 -0.000172877 -0.001093946 0.000342019 11 1 -0.000143396 -0.000396827 -0.000462711 12 6 0.000134100 0.000797923 0.000629032 13 1 -0.000008455 -0.000058507 -0.000021689 14 1 -0.000034034 -0.000084685 -0.000000113 15 6 -0.000336405 0.000215584 -0.000153780 16 1 -0.000223532 -0.000084891 -0.000012290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093946 RMS 0.000370082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000870935 RMS 0.000240792 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.42D+00 RLast= 4.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00504 0.00691 0.01722 0.01732 Eigenvalues --- 0.03198 0.03199 0.03231 0.03349 0.04151 Eigenvalues --- 0.04377 0.05415 0.05590 0.09190 0.09613 Eigenvalues --- 0.12724 0.13102 0.15974 0.16000 0.16000 Eigenvalues --- 0.16008 0.16016 0.16083 0.21844 0.22008 Eigenvalues --- 0.22327 0.25634 0.29620 0.31546 0.34320 Eigenvalues --- 0.35179 0.35212 0.35547 0.35638 0.36356 Eigenvalues --- 0.36656 0.36657 0.36789 0.36806 0.37916 Eigenvalues --- 0.62921 0.629741000.000001000.000001000.00000 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=-3.29492992D-04. Quartic linear search produced a step of 0.55090. Iteration 1 RMS(Cart)= 0.08654905 RMS(Int)= 0.00459305 Iteration 2 RMS(Cart)= 0.00701243 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 -0.00005 0.00000 -0.00019 -0.00019 2.03058 R2 2.02842 0.00000 -0.00001 0.00006 0.00005 2.02847 R3 2.48844 -0.00032 -0.00024 -0.00056 -0.00079 2.48765 R4 2.05375 -0.00016 -0.00051 -0.00036 -0.00087 2.05288 R5 2.04853 -0.00001 0.00040 -0.00023 0.00017 2.04870 R6 2.93050 0.00055 0.00151 0.00420 0.00570 2.93621 R7 2.85146 0.00029 -0.00044 0.00218 0.00175 2.85320 R8 2.05508 -0.00001 0.00054 -0.00015 0.00039 2.05547 R9 2.04958 -0.00013 -0.00030 -0.00038 -0.00068 2.04890 R10 2.85629 -0.00087 -0.00204 -0.00268 -0.00473 2.85156 R11 2.03178 0.00016 -0.00050 0.00014 -0.00036 2.03141 R12 2.48715 0.00002 -0.00027 0.00013 -0.00014 2.48701 R13 2.03118 0.00000 -0.00016 0.00004 -0.00012 2.03106 R14 2.02870 -0.00005 0.00000 -0.00015 -0.00015 2.02855 R15 2.03531 0.00013 0.00009 0.00045 0.00054 2.03585 A1 2.03089 0.00003 0.00011 0.00019 0.00030 2.03119 A2 2.12563 0.00000 -0.00006 -0.00010 -0.00015 2.12548 A3 2.12665 -0.00003 -0.00004 -0.00010 -0.00015 2.12651 A4 1.88047 0.00009 -0.00071 -0.00098 -0.00169 1.87878 A5 1.89731 -0.00027 0.00525 -0.00534 -0.00010 1.89721 A6 1.90557 -0.00010 0.00067 -0.00302 -0.00236 1.90321 A7 1.90945 -0.00021 -0.00115 -0.00168 -0.00284 1.90661 A8 1.92204 -0.00005 -0.00313 0.00314 0.00000 1.92204 A9 1.94761 0.00053 -0.00077 0.00747 0.00669 1.95430 A10 1.89699 0.00008 -0.00004 -0.00043 -0.00048 1.89651 A11 1.91228 -0.00014 0.00572 -0.00444 0.00128 1.91356 A12 1.95413 -0.00008 -0.00214 0.00431 0.00216 1.95630 A13 1.87346 0.00004 -0.00045 0.00048 0.00002 1.87348 A14 1.91012 -0.00003 -0.00300 0.00154 -0.00148 1.90864 A15 1.91501 0.00013 0.00000 -0.00158 -0.00158 1.91342 A16 2.01309 0.00014 -0.00291 0.00199 -0.00094 2.01215 A17 2.17624 -0.00017 0.00345 -0.00157 0.00186 2.17810 A18 2.09385 0.00002 -0.00053 -0.00039 -0.00094 2.09290 A19 2.12964 0.00000 -0.00090 0.00016 -0.00075 2.12889 A20 2.12486 -0.00004 0.00057 -0.00041 0.00016 2.12502 A21 2.02868 0.00004 0.00033 0.00026 0.00059 2.02927 A22 2.18380 -0.00026 0.00138 -0.00126 0.00012 2.18392 A23 2.08925 -0.00007 0.00091 -0.00130 -0.00039 2.08885 A24 2.01010 0.00033 -0.00231 0.00262 0.00031 2.01041 D1 -0.01224 0.00017 -0.00437 0.01013 0.00576 -0.00647 D2 3.13886 0.00008 -0.00153 0.00081 -0.00071 3.13815 D3 3.13324 0.00022 -0.00685 0.01358 0.00673 3.13997 D4 0.00115 0.00014 -0.00400 0.00426 0.00026 0.00140 D5 1.21496 -0.00010 0.04349 -0.04743 -0.00394 1.21103 D6 -0.82727 -0.00012 0.04087 -0.04527 -0.00440 -0.83167 D7 -2.95606 -0.00013 0.03831 -0.04306 -0.00474 -2.96080 D8 -3.01899 -0.00027 0.04499 -0.05261 -0.00762 -3.02661 D9 1.22196 -0.00029 0.04237 -0.05045 -0.00808 1.21388 D10 -0.90683 -0.00030 0.03982 -0.04823 -0.00842 -0.91525 D11 -0.88760 -0.00013 0.03970 -0.04483 -0.00513 -0.89273 D12 -2.92983 -0.00015 0.03708 -0.04267 -0.00559 -2.93543 D13 1.22456 -0.00017 0.03453 -0.04046 -0.00593 1.21863 D14 2.11019 0.00005 -0.01166 0.00634 -0.00532 2.10487 D15 -1.04052 0.00013 -0.01438 0.01527 0.00089 -1.03963 D16 0.04884 0.00003 -0.00935 0.00749 -0.00185 0.04699 D17 -3.10187 0.00011 -0.01207 0.01642 0.00436 -3.09751 D18 -2.07528 -0.00002 -0.00517 0.00241 -0.00277 -2.07805 D19 1.05719 0.00006 -0.00789 0.01134 0.00344 1.06063 D20 -0.79359 -0.00047 -0.08536 -0.07883 -0.16419 -0.95778 D21 2.35214 -0.00058 -0.08818 -0.08809 -0.17627 2.17587 D22 1.31096 -0.00044 -0.08887 -0.07554 -0.16440 1.14656 D23 -1.82650 -0.00056 -0.09168 -0.08480 -0.17648 -2.00298 D24 -2.92082 -0.00033 -0.09119 -0.07498 -0.16617 -3.08699 D25 0.22491 -0.00045 -0.09401 -0.08425 -0.17825 0.04666 D26 -0.01057 0.00011 0.00331 0.00806 0.01137 0.00080 D27 3.13460 0.00000 0.00515 0.00273 0.00788 -3.14070 D28 3.13533 -0.00001 0.00038 -0.00161 -0.00123 3.13410 D29 -0.00267 -0.00012 0.00222 -0.00694 -0.00472 -0.00740 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.359923 0.001800 NO RMS Displacement 0.086966 0.001200 NO Predicted change in Energy=-2.956122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924078 0.553814 0.145519 2 1 0 -2.709211 1.589117 0.336849 3 1 0 -3.949831 0.308638 -0.054351 4 6 0 -0.518469 -0.103205 0.430729 5 1 0 -0.210297 -0.677507 1.299828 6 1 0 -0.362470 0.945388 0.657539 7 6 0 0.375949 -0.504922 -0.774614 8 1 0 0.127411 -1.522212 -1.068662 9 1 0 1.417345 -0.501001 -0.472894 10 6 0 0.186364 0.417088 -1.954014 11 1 0 -0.827270 0.522723 -2.296009 12 6 0 1.153782 1.077101 -2.554446 13 1 0 2.177479 1.001356 -2.235890 14 1 0 0.963041 1.722103 -3.391052 15 6 0 -1.980866 -0.364362 0.160853 16 1 0 -2.234792 -1.393307 -0.032589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074536 0.000000 3 H 1.073419 1.825322 0.000000 4 C 2.509975 2.769860 3.489866 0.000000 5 H 3.195808 3.508488 4.097608 1.086336 0.000000 6 H 2.641464 2.454471 3.712330 1.084125 1.751994 7 C 3.585769 3.890831 4.460160 1.553773 2.162586 8 H 3.885318 4.438722 4.583093 2.163079 2.537187 9 H 4.510324 4.696035 5.444012 2.173051 2.413072 10 C 3.755207 3.873766 4.552866 2.540569 3.455860 11 H 3.218482 3.407468 3.849837 2.814648 3.840736 12 C 4.918595 4.852264 5.734795 3.619505 4.449134 13 H 5.647768 5.553754 6.540863 3.949562 4.584906 14 H 5.383486 5.234536 6.104733 4.486940 5.398075 15 C 1.316407 2.092257 2.091904 1.509849 2.128436 16 H 2.073190 3.042435 2.416288 2.196540 2.527110 6 7 8 9 10 6 H 0.000000 7 C 2.167884 0.000000 8 H 3.051033 1.087710 0.000000 9 H 2.556885 1.084231 1.749783 0.000000 10 C 2.720391 1.508983 2.132652 2.133522 0.000000 11 H 3.019624 2.195093 2.568960 3.067582 1.074976 12 C 3.554324 2.505120 3.165031 2.625401 1.316068 13 H 3.850506 2.765811 3.454503 2.437834 2.094125 14 H 4.330283 3.485695 4.076439 3.696516 2.090782 15 C 2.140409 2.539574 2.701325 3.459501 3.127333 16 H 3.074306 2.855835 2.582647 3.785259 3.582094 11 12 13 14 15 11 H 0.000000 12 C 2.073329 0.000000 13 H 3.043225 1.074789 0.000000 14 H 2.417198 1.073461 1.824482 0.000000 15 C 2.855499 4.390522 4.990130 5.063196 0.000000 16 H 3.282584 4.893374 5.482433 5.586697 1.077324 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 2.324909 -0.945768 0.128183 2 1 0 2.123830 -1.368741 1.095287 3 1 0 3.059284 -1.450895 -0.469954 4 6 0 0.663929 0.903034 0.478968 5 1 0 1.007451 1.923602 0.622357 6 1 0 0.528818 0.460918 1.459583 7 6 0 -0.702313 0.936458 -0.260271 8 1 0 -0.537186 1.271410 -1.281865 9 1 0 -1.356228 1.658979 0.215032 10 6 0 -1.370405 -0.416436 -0.279304 11 1 0 -0.777325 -1.215774 -0.685370 12 6 0 -2.585271 -0.660416 0.164101 13 1 0 -3.204246 0.112140 0.582667 14 1 0 -3.013070 -1.644267 0.127453 15 6 0 1.707638 0.136329 -0.297225 16 1 0 1.937756 0.533420 -1.271900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2566757 1.8763230 1.6272107 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 217.1472329201 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) = -231.692579569 A.U. after 12 cycles Convg = 0.8548D-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 0.000141923 0.000205676 -0.000011887 2 1 0.000000753 0.000009806 -0.000185169 3 1 -0.000005949 -0.000015044 0.000085396 4 6 0.000001504 0.001390025 -0.000212072 5 1 0.000199476 -0.000672941 -0.000225064 6 1 0.000197261 -0.000192664 -0.000033380 7 6 0.000378341 -0.000600435 -0.000463851 8 1 -0.000077476 0.000064834 0.000465602 9 1 -0.000024695 0.000222037 0.000511776 10 6 -0.001191452 -0.000215533 0.000519036 11 1 -0.000297943 0.000046010 -0.000356289 12 6 0.000249404 0.000163042 0.000379282 13 1 0.000042342 -0.000087326 -0.000065563 14 1 -0.000015933 0.000039298 0.000050217 15 6 0.000514065 -0.000420241 -0.000409747 16 1 -0.000111623 0.000063456 -0.000048286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390025 RMS 0.000376144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001490666 RMS 0.000366357 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.04D+00 RLast= 4.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00416 0.00665 0.01717 0.01737 Eigenvalues --- 0.03198 0.03202 0.03231 0.03347 0.04131 Eigenvalues --- 0.04347 0.05420 0.05605 0.09250 0.09709 Eigenvalues --- 0.12753 0.13114 0.15975 0.16000 0.16001 Eigenvalues --- 0.16012 0.16020 0.16067 0.21828 0.22008 Eigenvalues --- 0.22308 0.25684 0.30370 0.31589 0.34839 Eigenvalues --- 0.35195 0.35254 0.35553 0.35638 0.36361 Eigenvalues --- 0.36656 0.36657 0.36795 0.36806 0.38612 Eigenvalues --- 0.62917 0.629751000.000001000.000001000.00000 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=-8.02077440D-05. Quartic linear search produced a step of 0.20059. Iteration 1 RMS(Cart)= 0.03315659 RMS(Int)= 0.00047936 Iteration 2 RMS(Cart)= 0.00075217 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 -0.00002 -0.00004 -0.00006 -0.00010 2.03048 R2 2.02847 -0.00001 0.00001 0.00003 0.00004 2.02851 R3 2.48765 0.00004 -0.00016 0.00023 0.00007 2.48772 R4 2.05288 0.00023 -0.00017 0.00076 0.00059 2.05347 R5 2.04870 -0.00016 0.00003 -0.00059 -0.00056 2.04814 R6 2.93621 -0.00125 0.00114 -0.00261 -0.00147 2.93474 R7 2.85320 -0.00039 0.00035 -0.00120 -0.00085 2.85235 R8 2.05547 -0.00017 0.00008 -0.00056 -0.00048 2.05500 R9 2.04890 0.00012 -0.00014 0.00035 0.00021 2.04911 R10 2.85156 -0.00029 -0.00095 0.00029 -0.00066 2.85090 R11 2.03141 0.00040 -0.00007 0.00025 0.00018 2.03159 R12 2.48701 0.00009 -0.00003 0.00027 0.00025 2.48725 R13 2.03106 0.00003 -0.00003 0.00005 0.00003 2.03108 R14 2.02855 -0.00001 -0.00003 0.00007 0.00004 2.02858 R15 2.03585 -0.00003 0.00011 -0.00016 -0.00005 2.03579 A1 2.03119 -0.00001 0.00006 -0.00014 -0.00008 2.03112 A2 2.12548 0.00004 -0.00003 0.00016 0.00013 2.12560 A3 2.12651 -0.00002 -0.00003 -0.00001 -0.00004 2.12647 A4 1.87878 0.00008 -0.00034 0.00306 0.00272 1.88150 A5 1.89721 -0.00013 -0.00002 -0.00320 -0.00322 1.89398 A6 1.90321 0.00047 -0.00047 -0.00047 -0.00095 1.90226 A7 1.90661 0.00016 -0.00057 0.00002 -0.00055 1.90605 A8 1.92204 0.00030 0.00000 0.00181 0.00181 1.92385 A9 1.95430 -0.00085 0.00134 -0.00111 0.00023 1.95453 A10 1.89651 0.00026 -0.00010 -0.00103 -0.00112 1.89539 A11 1.91356 -0.00009 0.00026 -0.00457 -0.00432 1.90924 A12 1.95630 -0.00149 0.00043 -0.00279 -0.00235 1.95394 A13 1.87348 -0.00006 0.00000 0.00194 0.00194 1.87542 A14 1.90864 0.00056 -0.00030 0.00434 0.00404 1.91268 A15 1.91342 0.00086 -0.00032 0.00231 0.00198 1.91541 A16 2.01215 0.00056 -0.00019 0.00348 0.00328 2.01543 A17 2.17810 -0.00072 0.00037 -0.00320 -0.00284 2.17527 A18 2.09290 0.00017 -0.00019 -0.00031 -0.00051 2.09239 A19 2.12889 0.00001 -0.00015 -0.00008 -0.00023 2.12866 A20 2.12502 -0.00002 0.00003 0.00018 0.00022 2.12524 A21 2.02927 0.00000 0.00012 -0.00010 0.00002 2.02929 A22 2.18392 -0.00040 0.00002 -0.00137 -0.00135 2.18257 A23 2.08885 0.00007 -0.00008 0.00012 0.00004 2.08889 A24 2.01041 0.00033 0.00006 0.00124 0.00130 2.01171 D1 -0.00647 0.00013 0.00116 0.00168 0.00284 -0.00364 D2 3.13815 0.00018 -0.00014 0.00542 0.00528 -3.13976 D3 3.13997 0.00005 0.00135 -0.00264 -0.00129 3.13868 D4 0.00140 0.00010 0.00005 0.00110 0.00115 0.00256 D5 1.21103 -0.00018 -0.00079 -0.02636 -0.02715 1.18388 D6 -0.83167 -0.00022 -0.00088 -0.02554 -0.02642 -0.85809 D7 -2.96080 -0.00025 -0.00095 -0.02339 -0.02434 -2.98515 D8 -3.02661 -0.00007 -0.00153 -0.02449 -0.02602 -3.05262 D9 1.21388 -0.00011 -0.00162 -0.02367 -0.02529 1.18860 D10 -0.91525 -0.00014 -0.00169 -0.02152 -0.02322 -0.93846 D11 -0.89273 -0.00015 -0.00103 -0.02293 -0.02396 -0.91669 D12 -2.93543 -0.00018 -0.00112 -0.02211 -0.02323 -2.95865 D13 1.21863 -0.00021 -0.00119 -0.01996 -0.02116 1.19747 D14 2.10487 0.00044 -0.00107 0.01555 0.01448 2.11936 D15 -1.03963 0.00039 0.00018 0.01196 0.01214 -1.02749 D16 0.04699 -0.00011 -0.00037 0.01105 0.01068 0.05768 D17 -3.09751 -0.00017 0.00087 0.00746 0.00834 -3.08917 D18 -2.07805 0.00005 -0.00056 0.01052 0.00997 -2.06808 D19 1.06063 0.00000 0.00069 0.00693 0.00762 1.06825 D20 -0.95778 -0.00015 -0.03294 -0.01163 -0.04457 -1.00235 D21 2.17587 -0.00023 -0.03536 -0.01599 -0.05135 2.12451 D22 1.14656 -0.00040 -0.03298 -0.01179 -0.04477 1.10179 D23 -2.00298 -0.00048 -0.03540 -0.01615 -0.05155 -2.05454 D24 -3.08699 0.00036 -0.03333 -0.00556 -0.03888 -3.12587 D25 0.04666 0.00028 -0.03576 -0.00992 -0.04567 0.00099 D26 0.00080 0.00014 0.00228 0.00595 0.00823 0.00903 D27 -3.14070 0.00009 0.00158 0.00599 0.00756 -3.13314 D28 3.13410 0.00006 -0.00025 0.00142 0.00118 3.13528 D29 -0.00740 0.00002 -0.00095 0.00146 0.00051 -0.00688 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.128842 0.001800 NO RMS Displacement 0.033364 0.001200 NO Predicted change in Energy=-5.114077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906819 0.572801 0.134113 2 1 0 -2.678447 1.606953 0.315462 3 1 0 -3.935126 0.339735 -0.067229 4 6 0 -0.511439 -0.111727 0.429567 5 1 0 -0.209348 -0.694778 1.295359 6 1 0 -0.343271 0.934049 0.659258 7 6 0 0.379459 -0.519919 -0.775205 8 1 0 0.137365 -1.542552 -1.054805 9 1 0 1.421199 -0.502846 -0.474734 10 6 0 0.176062 0.390296 -1.961002 11 1 0 -0.832759 0.454543 -2.326962 12 6 0 1.128423 1.093431 -2.536316 13 1 0 2.146792 1.058955 -2.194358 14 1 0 0.930226 1.733681 -3.374862 15 6 0 -1.975790 -0.357587 0.158441 16 1 0 -2.242436 -1.384222 -0.029934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074483 0.000000 3 H 1.073440 1.825251 0.000000 4 C 2.508729 2.768177 3.488877 0.000000 5 H 3.198687 3.514913 4.099791 1.086648 0.000000 6 H 2.641601 2.454392 3.712468 1.083829 1.753749 7 C 3.580575 3.881227 4.455994 1.552995 2.159747 8 H 3.892981 4.441375 4.593854 2.161380 2.522340 9 H 4.501050 4.677901 5.437483 2.169291 2.414280 10 C 3.731886 3.848476 4.526677 2.537618 3.453956 11 H 3.220652 3.423013 3.839825 2.832377 3.851076 12 C 4.866768 4.784203 5.683659 3.596945 4.434981 13 H 5.585438 5.466483 6.483186 3.914291 4.561261 14 H 5.327613 5.163048 6.046087 4.467393 5.385815 15 C 1.316446 2.092320 2.091933 1.509398 2.127580 16 H 2.073223 3.042455 2.416323 2.196983 2.522931 6 7 8 9 10 6 H 0.000000 7 C 2.166575 0.000000 8 H 3.050012 1.087458 0.000000 9 H 2.542432 1.084342 1.750915 0.000000 10 C 2.726012 1.508633 2.135086 2.134728 0.000000 11 H 3.063827 2.197042 2.558889 3.070451 1.075069 12 C 3.521787 2.503069 3.182056 2.623727 1.316198 13 H 3.789347 2.762301 3.479112 2.433684 2.094120 14 H 4.305268 3.484289 4.092065 3.695112 2.091039 15 C 2.141088 2.538749 2.709526 3.458547 3.111565 16 H 3.075092 2.859508 2.595936 3.794324 3.567503 11 12 13 14 15 11 H 0.000000 12 C 2.073220 0.000000 13 H 3.043127 1.074803 0.000000 14 H 2.417106 1.073481 1.824521 0.000000 15 C 2.853647 4.359278 4.953579 5.030165 0.000000 16 H 3.262604 4.876824 5.469843 5.565577 1.077295 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 2.301915 -0.956212 0.132221 2 1 0 2.085345 -1.384827 1.093418 3 1 0 3.035206 -1.466291 -0.463074 4 6 0 0.659196 0.907438 0.481515 5 1 0 1.006947 1.927249 0.622438 6 1 0 0.517466 0.467237 1.461730 7 6 0 -0.703771 0.949361 -0.261692 8 1 0 -0.535600 1.307563 -1.274596 9 1 0 -1.360016 1.659175 0.229535 10 6 0 -1.363001 -0.406836 -0.307727 11 1 0 -0.782603 -1.187841 -0.764831 12 6 0 -2.556523 -0.675273 0.177890 13 1 0 -3.162709 0.078333 0.646737 14 1 0 -2.978893 -1.660845 0.126787 15 6 0 1.700862 0.135671 -0.291523 16 1 0 1.942791 0.535354 -1.262239 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1161636 1.9043242 1.6453534 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 217.4220025656 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) = -231.692645384 A.U. after 11 cycles Convg = 0.1610D-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 0.000057162 0.000063227 -0.000282718 2 1 -0.000007341 -0.000016353 0.000042029 3 1 -0.000019309 -0.000008292 0.000108289 4 6 -0.000074404 0.000564166 0.000167315 5 1 0.000142557 -0.000201482 -0.000081208 6 1 0.000048105 -0.000097165 0.000041233 7 6 0.000153456 -0.000541310 -0.000272863 8 1 0.000063930 0.000057034 0.000125124 9 1 -0.000003061 0.000150271 0.000069881 10 6 -0.000513181 0.000025927 0.000339594 11 1 -0.000148439 -0.000008214 -0.000068521 12 6 0.000130990 0.000057996 0.000139734 13 1 0.000013006 -0.000019226 -0.000023819 14 1 0.000010881 -0.000024290 -0.000005070 15 6 0.000206323 -0.000013926 -0.000403561 16 1 -0.000060674 0.000011637 0.000104563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564166 RMS 0.000185075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000912581 RMS 0.000185443 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.29D+00 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00335 0.00639 0.01717 0.01746 Eigenvalues --- 0.03198 0.03213 0.03273 0.03345 0.04155 Eigenvalues --- 0.04365 0.05439 0.05561 0.09258 0.09585 Eigenvalues --- 0.12768 0.13106 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16029 0.16062 0.21861 0.22022 Eigenvalues --- 0.22159 0.25454 0.29883 0.31599 0.33498 Eigenvalues --- 0.35181 0.35228 0.35544 0.35637 0.36359 Eigenvalues --- 0.36654 0.36656 0.36779 0.36806 0.37253 Eigenvalues --- 0.62913 0.629761000.000001000.000001000.00000 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=-1.24088671D-05. Quartic linear search produced a step of 0.49620. Iteration 1 RMS(Cart)= 0.01938460 RMS(Int)= 0.00010533 Iteration 2 RMS(Cart)= 0.00016322 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00001 -0.00005 -0.00002 -0.00007 2.03041 R2 2.02851 0.00000 0.00002 0.00002 0.00004 2.02855 R3 2.48772 0.00001 0.00004 0.00002 0.00006 2.48778 R4 2.05347 0.00008 0.00029 0.00006 0.00035 2.05382 R5 2.04814 -0.00008 -0.00028 -0.00015 -0.00043 2.04771 R6 2.93474 -0.00032 -0.00073 0.00102 0.00029 2.93503 R7 2.85235 -0.00010 -0.00042 0.00018 -0.00024 2.85211 R8 2.05500 -0.00010 -0.00024 -0.00023 -0.00047 2.05453 R9 2.04911 0.00002 0.00010 -0.00009 0.00002 2.04913 R10 2.85090 -0.00021 -0.00033 -0.00020 -0.00053 2.85038 R11 2.03159 0.00016 0.00009 -0.00008 0.00001 2.03160 R12 2.48725 0.00007 0.00012 0.00014 0.00027 2.48752 R13 2.03108 0.00001 0.00001 -0.00001 0.00000 2.03108 R14 2.02858 -0.00001 0.00002 -0.00001 0.00001 2.02859 R15 2.03579 -0.00001 -0.00003 -0.00004 -0.00007 2.03573 A1 2.03112 0.00000 -0.00004 0.00000 -0.00005 2.03107 A2 2.12560 -0.00001 0.00006 -0.00019 -0.00013 2.12547 A3 2.12647 0.00001 -0.00002 0.00019 0.00017 2.12663 A4 1.88150 -0.00004 0.00135 -0.00028 0.00107 1.88257 A5 1.89398 0.00003 -0.00160 0.00044 -0.00116 1.89283 A6 1.90226 0.00035 -0.00047 0.00157 0.00109 1.90335 A7 1.90605 0.00017 -0.00028 0.00008 -0.00019 1.90586 A8 1.92385 0.00015 0.00090 -0.00052 0.00038 1.92423 A9 1.95453 -0.00064 0.00011 -0.00124 -0.00112 1.95340 A10 1.89539 0.00025 -0.00056 0.00139 0.00084 1.89623 A11 1.90924 0.00016 -0.00214 0.00085 -0.00130 1.90794 A12 1.95394 -0.00091 -0.00117 -0.00156 -0.00273 1.95121 A13 1.87542 -0.00009 0.00096 0.00024 0.00119 1.87661 A14 1.91268 0.00028 0.00200 0.00055 0.00255 1.91524 A15 1.91541 0.00034 0.00098 -0.00137 -0.00040 1.91500 A16 2.01543 0.00014 0.00163 -0.00007 0.00156 2.01699 A17 2.17527 -0.00028 -0.00141 -0.00044 -0.00185 2.17341 A18 2.09239 0.00014 -0.00025 0.00053 0.00027 2.09266 A19 2.12866 0.00001 -0.00012 0.00004 -0.00008 2.12858 A20 2.12524 0.00000 0.00011 0.00009 0.00020 2.12543 A21 2.02929 -0.00001 0.00001 -0.00013 -0.00012 2.02917 A22 2.18257 -0.00008 -0.00067 0.00033 -0.00034 2.18224 A23 2.08889 -0.00001 0.00002 -0.00027 -0.00026 2.08864 A24 2.01171 0.00009 0.00064 -0.00004 0.00060 2.01231 D1 -0.00364 -0.00003 0.00141 -0.00240 -0.00099 -0.00463 D2 -3.13976 -0.00005 0.00262 -0.00585 -0.00323 3.14019 D3 3.13868 0.00011 -0.00064 0.00449 0.00385 -3.14066 D4 0.00256 0.00008 0.00057 0.00104 0.00161 0.00416 D5 1.18388 -0.00002 -0.01347 -0.00656 -0.02003 1.16385 D6 -0.85809 -0.00015 -0.01311 -0.00810 -0.02121 -0.87929 D7 -2.98515 -0.00008 -0.01208 -0.00592 -0.01800 -3.00314 D8 -3.05262 0.00004 -0.01291 -0.00660 -0.01951 -3.07214 D9 1.18860 -0.00009 -0.01255 -0.00815 -0.02069 1.16790 D10 -0.93846 -0.00002 -0.01152 -0.00596 -0.01749 -0.95595 D11 -0.91669 -0.00007 -0.01189 -0.00803 -0.01992 -0.93661 D12 -2.95865 -0.00020 -0.01153 -0.00958 -0.02110 -2.97976 D13 1.19747 -0.00014 -0.01050 -0.00739 -0.01789 1.17958 D14 2.11936 0.00019 0.00719 0.00583 0.01302 2.13237 D15 -1.02749 0.00021 0.00602 0.00915 0.01517 -1.01232 D16 0.05768 -0.00006 0.00530 0.00553 0.01084 0.06851 D17 -3.08917 -0.00004 0.00414 0.00885 0.01299 -3.07618 D18 -2.06808 0.00005 0.00494 0.00664 0.01159 -2.05650 D19 1.06825 0.00007 0.00378 0.00996 0.01374 1.08199 D20 -1.00235 -0.00004 -0.02211 0.00473 -0.01738 -1.01973 D21 2.12451 -0.00005 -0.02548 0.00637 -0.01911 2.10540 D22 1.10179 -0.00013 -0.02221 0.00585 -0.01637 1.08542 D23 -2.05454 -0.00013 -0.02558 0.00748 -0.01810 -2.07264 D24 -3.12587 0.00013 -0.01929 0.00565 -0.01363 -3.13951 D25 0.00099 0.00013 -0.02266 0.00729 -0.01537 -0.01438 D26 0.00903 0.00003 0.00408 -0.00097 0.00311 0.01214 D27 -3.13314 -0.00002 0.00375 -0.00229 0.00146 -3.13168 D28 3.13528 0.00003 0.00059 0.00073 0.00132 3.13660 D29 -0.00688 -0.00002 0.00025 -0.00059 -0.00034 -0.00722 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.062174 0.001800 NO RMS Displacement 0.019440 0.001200 NO Predicted change in Energy=-1.418796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894542 0.584933 0.120522 2 1 0 -2.657573 1.617742 0.298255 3 1 0 -3.924576 0.359951 -0.081310 4 6 0 -0.507287 -0.119507 0.431901 5 1 0 -0.210478 -0.710301 1.294497 6 1 0 -0.332315 0.923635 0.667346 7 6 0 0.383426 -0.527416 -0.773303 8 1 0 0.149625 -1.553356 -1.046815 9 1 0 1.425581 -0.498436 -0.475157 10 6 0 0.168279 0.377849 -1.960460 11 1 0 -0.838864 0.421642 -2.333999 12 6 0 1.110432 1.101595 -2.527281 13 1 0 2.126828 1.086653 -2.178112 14 1 0 0.905825 1.738866 -3.366562 15 6 0 -1.972252 -0.353856 0.154674 16 1 0 -2.248020 -1.379181 -0.027400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074448 0.000000 3 H 1.073463 1.825213 0.000000 4 C 2.508422 2.767603 3.488714 0.000000 5 H 3.203131 3.521442 4.102780 1.086832 0.000000 6 H 2.641732 2.454555 3.712488 1.083603 1.754397 7 C 3.575097 3.872675 4.452545 1.553151 2.159159 8 H 3.898963 4.443584 4.603483 2.161957 2.514390 9 H 4.493550 4.663531 5.432875 2.168484 2.419350 10 C 3.708672 3.824208 4.503664 2.535182 3.452865 11 H 3.205800 3.415717 3.820999 2.837779 3.852551 12 C 4.828832 4.737924 5.646602 3.586763 4.431000 13 H 5.545232 5.413403 6.445476 3.899430 4.555332 14 H 5.285272 5.113057 6.002254 4.458560 5.382380 15 C 1.316476 2.092242 2.092075 1.509270 2.128403 16 H 2.073069 3.042258 2.416263 2.197244 2.519203 6 7 8 9 10 6 H 0.000000 7 C 2.166404 0.000000 8 H 3.050590 1.087209 0.000000 9 H 2.533337 1.084351 1.751489 0.000000 10 C 2.730173 1.508355 2.136504 2.134200 0.000000 11 H 3.084909 2.197834 2.556280 3.070757 1.075075 12 C 3.509819 2.501730 3.188055 2.621189 1.316338 13 H 3.764384 2.760100 3.486948 2.429878 2.094203 14 H 4.297674 3.483378 4.097778 3.692680 2.091282 15 C 2.141077 2.537811 2.717488 3.458737 3.096944 16 H 3.074989 2.864678 2.611177 3.804148 3.558423 11 12 13 14 15 11 H 0.000000 12 C 2.073511 0.000000 13 H 3.043331 1.074804 0.000000 14 H 2.417685 1.073485 1.824457 0.000000 15 C 2.842439 4.337529 4.931471 5.006187 0.000000 16 H 3.247935 4.866503 5.463075 5.551482 1.077260 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 2.282473 -0.965643 0.133963 2 1 0 2.057388 -1.394064 1.093250 3 1 0 3.015526 -1.480123 -0.457869 4 6 0 0.658547 0.914320 0.481504 5 1 0 1.009795 1.933949 0.616355 6 1 0 0.515422 0.479433 1.463637 7 6 0 -0.704803 0.958244 -0.261210 8 1 0 -0.539516 1.329665 -1.269551 9 1 0 -1.364164 1.657846 0.240405 10 6 0 -1.354896 -0.401579 -0.319499 11 1 0 -0.777705 -1.171581 -0.798805 12 6 0 -2.537954 -0.685139 0.183206 13 1 0 -3.140785 0.057647 0.673172 14 1 0 -2.955321 -1.672418 0.124425 15 6 0 1.695245 0.133949 -0.289323 16 1 0 1.947685 0.534735 -1.256863 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0184226 1.9262391 1.6580103 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 217.6248855358 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) = -231.692659732 A.U. after 10 cycles Convg = 0.3987D-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 -0.000000125 -0.000030371 0.000123675 2 1 0.000014107 0.000021630 -0.000064534 3 1 0.000030438 0.000006043 -0.000095014 4 6 0.000009607 0.000036694 0.000012364 5 1 -0.000029562 0.000006371 -0.000060710 6 1 0.000045926 0.000021787 0.000000735 7 6 0.000033647 -0.000061707 0.000003629 8 1 -0.000015941 0.000029936 -0.000001325 9 1 0.000001482 -0.000012474 0.000042062 10 6 -0.000016148 0.000077729 -0.000040711 11 1 -0.000034010 0.000017269 0.000029174 12 6 -0.000016216 -0.000069638 -0.000029442 13 1 -0.000003911 0.000024424 0.000020804 14 1 -0.000002223 0.000004146 0.000010255 15 6 -0.000015989 -0.000065422 0.000075007 16 1 -0.000001080 -0.000006417 -0.000025968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123675 RMS 0.000039829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150881 RMS 0.000042723 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.01D+00 RLast= 7.89D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00338 0.00603 0.01716 0.01779 Eigenvalues --- 0.03198 0.03243 0.03309 0.03470 0.04196 Eigenvalues --- 0.04384 0.05450 0.05516 0.09243 0.09538 Eigenvalues --- 0.12794 0.13123 0.15989 0.15996 0.16001 Eigenvalues --- 0.16005 0.16037 0.16067 0.21856 0.22027 Eigenvalues --- 0.22193 0.24379 0.29550 0.31645 0.33098 Eigenvalues --- 0.35181 0.35258 0.35540 0.35646 0.36361 Eigenvalues --- 0.36653 0.36658 0.36769 0.36807 0.37023 Eigenvalues --- 0.62915 0.629911000.000001000.000001000.00000 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=-2.41203730D-06. Quartic linear search produced a step of 0.00225. Iteration 1 RMS(Cart)= 0.00385997 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00001 0.00000 0.00003 0.00003 2.03044 R2 2.02855 -0.00001 0.00000 -0.00003 -0.00003 2.02852 R3 2.48778 -0.00003 0.00000 -0.00004 -0.00004 2.48774 R4 2.05382 -0.00006 0.00000 -0.00014 -0.00014 2.05367 R5 2.04771 0.00003 0.00000 0.00005 0.00005 2.04776 R6 2.93503 -0.00006 0.00000 -0.00010 -0.00010 2.93493 R7 2.85211 -0.00002 0.00000 -0.00003 -0.00003 2.85208 R8 2.05453 -0.00002 0.00000 -0.00010 -0.00010 2.05443 R9 2.04913 0.00001 0.00000 0.00003 0.00003 2.04916 R10 2.85038 0.00005 0.00000 0.00021 0.00021 2.85059 R11 2.03160 0.00002 0.00000 0.00004 0.00004 2.03164 R12 2.48752 -0.00004 0.00000 -0.00004 -0.00004 2.48748 R13 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R14 2.02859 -0.00001 0.00000 -0.00001 -0.00001 2.02858 R15 2.03573 0.00001 0.00000 0.00002 0.00002 2.03575 A1 2.03107 0.00001 0.00000 0.00004 0.00004 2.03110 A2 2.12547 0.00001 0.00000 0.00003 0.00003 2.12551 A3 2.12663 -0.00001 0.00000 -0.00005 -0.00006 2.12658 A4 1.88257 -0.00001 0.00000 0.00025 0.00025 1.88282 A5 1.89283 0.00006 0.00000 0.00020 0.00019 1.89302 A6 1.90335 0.00002 0.00000 -0.00005 -0.00004 1.90331 A7 1.90586 -0.00001 0.00000 -0.00024 -0.00024 1.90562 A8 1.92423 0.00009 0.00000 0.00059 0.00059 1.92481 A9 1.95340 -0.00015 0.00000 -0.00072 -0.00072 1.95269 A10 1.89623 0.00003 0.00000 -0.00011 -0.00011 1.89612 A11 1.90794 0.00002 0.00000 0.00004 0.00003 1.90798 A12 1.95121 -0.00013 -0.00001 -0.00064 -0.00064 1.95057 A13 1.87661 -0.00001 0.00000 0.00023 0.00023 1.87684 A14 1.91524 0.00003 0.00001 0.00004 0.00004 1.91528 A15 1.91500 0.00008 0.00000 0.00048 0.00047 1.91548 A16 2.01699 -0.00003 0.00000 -0.00006 -0.00006 2.01693 A17 2.17341 0.00001 0.00000 -0.00005 -0.00006 2.17336 A18 2.09266 0.00001 0.00000 0.00011 0.00011 2.09278 A19 2.12858 0.00000 0.00000 0.00002 0.00002 2.12860 A20 2.12543 0.00000 0.00000 0.00000 0.00000 2.12543 A21 2.02917 0.00000 0.00000 -0.00001 -0.00002 2.02915 A22 2.18224 -0.00002 0.00000 -0.00011 -0.00011 2.18212 A23 2.08864 0.00001 0.00000 -0.00001 -0.00001 2.08862 A24 2.01231 0.00001 0.00000 0.00011 0.00011 2.01242 D1 -0.00463 0.00003 0.00000 -0.00002 -0.00003 -0.00466 D2 3.14019 0.00009 -0.00001 0.00325 0.00324 -3.13975 D3 -3.14066 -0.00012 0.00001 -0.00407 -0.00406 3.13846 D4 0.00416 -0.00005 0.00000 -0.00080 -0.00080 0.00337 D5 1.16385 0.00000 -0.00005 0.00012 0.00007 1.16393 D6 -0.87929 -0.00001 -0.00005 -0.00011 -0.00016 -0.87945 D7 -3.00314 -0.00003 -0.00004 -0.00032 -0.00036 -3.00350 D8 -3.07214 0.00002 -0.00004 0.00039 0.00035 -3.07179 D9 1.16790 0.00001 -0.00005 0.00016 0.00012 1.16802 D10 -0.95595 -0.00001 -0.00004 -0.00004 -0.00008 -0.95603 D11 -0.93661 0.00003 -0.00004 0.00049 0.00045 -0.93616 D12 -2.97976 0.00001 -0.00005 0.00026 0.00022 -2.97954 D13 1.17958 -0.00001 -0.00004 0.00006 0.00002 1.17960 D14 2.13237 0.00007 0.00003 0.00647 0.00650 2.13887 D15 -1.01232 0.00001 0.00003 0.00333 0.00336 -1.00896 D16 0.06851 0.00002 0.00002 0.00585 0.00587 0.07439 D17 -3.07618 -0.00004 0.00003 0.00271 0.00274 -3.07345 D18 -2.05650 0.00007 0.00003 0.00623 0.00626 -2.05024 D19 1.08199 0.00001 0.00003 0.00309 0.00312 1.08511 D20 -1.01973 0.00002 -0.00004 0.00228 0.00224 -1.01749 D21 2.10540 0.00002 -0.00004 0.00185 0.00181 2.10721 D22 1.08542 -0.00001 -0.00004 0.00175 0.00171 1.08713 D23 -2.07264 -0.00002 -0.00004 0.00132 0.00128 -2.07136 D24 -3.13951 0.00003 -0.00003 0.00233 0.00230 -3.13721 D25 -0.01438 0.00003 -0.00003 0.00190 0.00187 -0.01251 D26 0.01214 -0.00002 0.00001 -0.00054 -0.00053 0.01161 D27 -3.13168 0.00001 0.00000 0.00048 0.00048 -3.13120 D28 3.13660 -0.00003 0.00000 -0.00099 -0.00099 3.13562 D29 -0.00722 0.00000 0.00000 0.00003 0.00003 -0.00719 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.016285 0.001800 NO RMS Displacement 0.003862 0.001200 NO Predicted change in Energy=-1.206113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892397 0.584965 0.117118 2 1 0 -2.654313 1.618419 0.289637 3 1 0 -3.921934 0.360582 -0.087807 4 6 0 -0.506251 -0.120563 0.433664 5 1 0 -0.209133 -0.712235 1.295455 6 1 0 -0.330562 0.922366 0.669632 7 6 0 0.383133 -0.527707 -0.772711 8 1 0 0.148435 -1.553185 -1.046983 9 1 0 1.425605 -0.499416 -0.475551 10 6 0 0.166350 0.379128 -1.958512 11 1 0 -0.841768 0.425031 -2.329219 12 6 0 1.108185 1.102042 -2.526876 13 1 0 2.125312 1.085618 -2.179898 14 1 0 0.902397 1.740799 -3.364731 15 6 0 -1.971285 -0.354739 0.156735 16 1 0 -2.247686 -1.380290 -0.023157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.073447 1.825235 0.000000 4 C 2.508319 2.767485 3.488599 0.000000 5 H 3.204858 3.524560 4.104783 1.086756 0.000000 6 H 2.642368 2.455342 3.713121 1.083627 1.754514 7 C 3.571965 3.867883 4.448792 1.553097 2.159199 8 H 3.895315 4.438583 4.598959 2.161790 2.514372 9 H 4.491356 4.660093 5.430112 2.168471 2.419529 10 C 3.702235 3.813942 4.495993 2.534677 3.452588 11 H 3.196126 3.401162 3.809922 2.836154 3.851216 12 C 4.823144 4.728189 5.639230 3.586915 4.431381 13 H 5.541149 5.406227 6.439853 3.900090 4.556313 14 H 5.278228 5.100938 5.993113 4.458336 5.382398 15 C 1.316457 2.092258 2.092012 1.509256 2.128302 16 H 2.073055 3.042276 2.416179 2.197315 2.518081 6 7 8 9 10 6 H 0.000000 7 C 2.166200 0.000000 8 H 3.050337 1.087158 0.000000 9 H 2.533185 1.084367 1.751607 0.000000 10 C 2.729317 1.508466 2.136595 2.134651 0.000000 11 H 3.082496 2.197911 2.556945 3.071102 1.075097 12 C 3.509976 2.501774 3.187699 2.621708 1.316318 13 H 3.765340 2.760105 3.486376 2.430375 2.094199 14 H 4.297221 3.483435 4.097651 3.693192 2.091259 15 C 2.141503 2.537139 2.716326 3.458262 3.095532 16 H 3.075312 2.865299 2.611419 3.804427 3.559315 11 12 13 14 15 11 H 0.000000 12 C 2.073578 0.000000 13 H 3.043392 1.074808 0.000000 14 H 2.417776 1.073481 1.824448 0.000000 15 C 2.839686 4.336716 4.931185 5.005003 0.000000 16 H 3.248648 4.867488 5.464004 5.552507 1.077271 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 2.277800 -0.968189 0.133654 2 1 0 2.048023 -1.398927 1.090807 3 1 0 3.008426 -1.485227 -0.458922 4 6 0 0.659094 0.916019 0.481812 5 1 0 1.010384 1.935716 0.615425 6 1 0 0.515075 0.482354 1.464381 7 6 0 -0.703683 0.958782 -0.261907 8 1 0 -0.537565 1.328572 -1.270655 9 1 0 -1.363494 1.659037 0.238238 10 6 0 -1.352791 -0.401705 -0.318507 11 1 0 -0.773790 -1.172497 -0.794398 12 6 0 -2.536768 -0.684816 0.182232 13 1 0 -3.140947 0.058616 0.669559 14 1 0 -2.953208 -1.672585 0.125217 15 6 0 1.695756 0.134721 -0.288096 16 1 0 1.950648 0.536072 -1.254772 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068472 1.9299824 1.6597823 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 217.6654402767 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) = -231.692660814 A.U. after 9 cycles Convg = 0.2923D-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 0.000007957 0.000025728 -0.000135017 2 1 -0.000009170 -0.000009402 0.000063498 3 1 -0.000009988 -0.000005568 0.000038544 4 6 -0.000022815 -0.000030375 0.000097066 5 1 0.000021427 0.000015787 -0.000016204 6 1 -0.000018572 -0.000000247 0.000016550 7 6 -0.000025215 -0.000005144 -0.000038295 8 1 0.000004474 -0.000002685 -0.000020564 9 1 -0.000006995 -0.000001499 -0.000008924 10 6 0.000044235 0.000028651 -0.000009288 11 1 0.000011896 -0.000018182 0.000015942 12 6 -0.000011855 0.000007904 0.000007558 13 1 0.000000987 -0.000006657 -0.000007044 14 1 0.000001616 -0.000007557 -0.000008113 15 6 0.000009090 0.000016983 -0.000067123 16 1 0.000002929 -0.000007736 0.000071414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135017 RMS 0.000033558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069668 RMS 0.000019563 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 8.97D-01 RLast= 1.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00348 0.00432 0.01717 0.01908 Eigenvalues --- 0.03198 0.03233 0.03320 0.04101 0.04386 Eigenvalues --- 0.04752 0.05459 0.05589 0.09228 0.09678 Eigenvalues --- 0.12853 0.13297 0.15986 0.16000 0.16004 Eigenvalues --- 0.16017 0.16031 0.16099 0.21668 0.22035 Eigenvalues --- 0.22319 0.24172 0.30405 0.31681 0.33487 Eigenvalues --- 0.35175 0.35252 0.35555 0.35638 0.36364 Eigenvalues --- 0.36655 0.36658 0.36784 0.36808 0.37348 Eigenvalues --- 0.62920 0.630321000.000001000.000001000.00000 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=-5.23786999D-07. Quartic linear search produced a step of -0.09370. Iteration 1 RMS(Cart)= 0.00165795 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.02852 0.00000 0.00000 0.00000 0.00000 2.02852 R3 2.48774 0.00002 0.00000 0.00002 0.00002 2.48776 R4 2.05367 -0.00002 0.00001 -0.00008 -0.00006 2.05361 R5 2.04776 0.00000 0.00000 0.00001 0.00001 2.04777 R6 2.93493 0.00007 0.00001 0.00009 0.00010 2.93503 R7 2.85208 0.00000 0.00000 -0.00002 -0.00002 2.85206 R8 2.05443 0.00001 0.00001 -0.00001 0.00000 2.05443 R9 2.04916 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R10 2.85059 0.00000 -0.00002 0.00006 0.00004 2.85063 R11 2.03164 -0.00002 0.00000 -0.00001 -0.00002 2.03162 R12 2.48748 -0.00001 0.00000 -0.00002 -0.00002 2.48746 R13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R14 2.02858 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03575 -0.00001 0.00000 -0.00001 -0.00001 2.03574 A1 2.03110 0.00000 0.00000 0.00001 0.00001 2.03112 A2 2.12551 0.00000 0.00000 0.00000 -0.00001 2.12550 A3 2.12658 0.00000 0.00001 -0.00001 -0.00001 2.12657 A4 1.88282 -0.00001 -0.00002 0.00004 0.00002 1.88284 A5 1.89302 0.00000 -0.00002 0.00006 0.00005 1.89306 A6 1.90331 0.00002 0.00000 0.00021 0.00021 1.90352 A7 1.90562 0.00002 0.00002 0.00001 0.00003 1.90566 A8 1.92481 0.00000 -0.00005 0.00009 0.00004 1.92485 A9 1.95269 -0.00003 0.00007 -0.00040 -0.00034 1.95235 A10 1.89612 0.00000 0.00001 0.00005 0.00006 1.89617 A11 1.90798 -0.00001 0.00000 0.00000 0.00000 1.90797 A12 1.95057 0.00004 0.00006 -0.00009 -0.00003 1.95054 A13 1.87684 0.00000 -0.00002 0.00004 0.00002 1.87686 A14 1.91528 -0.00002 0.00000 -0.00007 -0.00007 1.91521 A15 1.91548 -0.00002 -0.00004 0.00007 0.00003 1.91551 A16 2.01693 -0.00003 0.00001 -0.00019 -0.00018 2.01675 A17 2.17336 0.00003 0.00001 0.00010 0.00010 2.17346 A18 2.09278 0.00001 -0.00001 0.00009 0.00008 2.09286 A19 2.12860 0.00000 0.00000 0.00002 0.00001 2.12862 A20 2.12543 0.00000 0.00000 -0.00001 -0.00001 2.12542 A21 2.02915 0.00000 0.00000 -0.00001 0.00000 2.02915 A22 2.18212 0.00002 0.00001 0.00003 0.00004 2.18216 A23 2.08862 0.00001 0.00000 0.00005 0.00005 2.08867 A24 2.01242 -0.00002 -0.00001 -0.00007 -0.00008 2.01234 D1 -0.00466 -0.00004 0.00000 -0.00083 -0.00083 -0.00548 D2 -3.13975 -0.00007 -0.00030 -0.00116 -0.00146 -3.14122 D3 3.13846 0.00005 0.00038 0.00037 0.00075 3.13921 D4 0.00337 0.00002 0.00007 0.00004 0.00011 0.00348 D5 1.16393 0.00001 -0.00001 0.00117 0.00116 1.16509 D6 -0.87945 0.00001 0.00001 0.00109 0.00111 -0.87834 D7 -3.00350 0.00001 0.00003 0.00106 0.00109 -3.00241 D8 -3.07179 0.00001 -0.00003 0.00126 0.00123 -3.07056 D9 1.16802 0.00001 -0.00001 0.00119 0.00118 1.16920 D10 -0.95603 0.00001 0.00001 0.00115 0.00116 -0.95487 D11 -0.93616 0.00000 -0.00004 0.00112 0.00108 -0.93508 D12 -2.97954 0.00000 -0.00002 0.00105 0.00103 -2.97851 D13 1.17960 0.00000 0.00000 0.00101 0.00101 1.18061 D14 2.13887 0.00000 -0.00061 0.00304 0.00243 2.14130 D15 -1.00896 0.00003 -0.00031 0.00336 0.00304 -1.00592 D16 0.07439 0.00000 -0.00055 0.00281 0.00226 0.07665 D17 -3.07345 0.00003 -0.00026 0.00313 0.00287 -3.07058 D18 -2.05024 0.00000 -0.00059 0.00300 0.00242 -2.04783 D19 1.08511 0.00002 -0.00029 0.00332 0.00303 1.08813 D20 -1.01749 0.00000 -0.00021 0.00146 0.00125 -1.01624 D21 2.10721 0.00000 -0.00017 0.00181 0.00164 2.10885 D22 1.08713 0.00001 -0.00016 0.00141 0.00125 1.08838 D23 -2.07136 0.00002 -0.00012 0.00176 0.00164 -2.06971 D24 -3.13721 -0.00001 -0.00022 0.00147 0.00125 -3.13596 D25 -0.01251 0.00000 -0.00017 0.00182 0.00164 -0.01087 D26 0.01161 0.00000 0.00005 -0.00018 -0.00013 0.01147 D27 -3.13120 -0.00001 -0.00005 -0.00035 -0.00040 -3.13159 D28 3.13562 0.00001 0.00009 0.00018 0.00027 3.13589 D29 -0.00719 0.00000 0.00000 0.00001 0.00000 -0.00718 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006361 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-2.733469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892224 0.584414 0.115610 2 1 0 -2.654223 1.618123 0.286732 3 1 0 -3.921850 0.359580 -0.088380 4 6 0 -0.506187 -0.120678 0.434120 5 1 0 -0.208510 -0.712369 1.295665 6 1 0 -0.330738 0.922282 0.670155 7 6 0 0.382723 -0.527394 -0.772816 8 1 0 0.147363 -1.552492 -1.047936 9 1 0 1.425270 -0.499951 -0.475864 10 6 0 0.166160 0.380537 -1.957846 11 1 0 -0.842303 0.428108 -2.327379 12 6 0 1.108536 1.102074 -2.527038 13 1 0 2.126064 1.083739 -2.181336 14 1 0 0.902858 1.741387 -3.364498 15 6 0 -1.971181 -0.355277 0.157399 16 1 0 -2.247669 -1.381269 -0.019791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.073448 1.825244 0.000000 4 C 2.508342 2.767528 3.488611 0.000000 5 H 3.205697 3.525712 4.105306 1.086723 0.000000 6 H 2.642516 2.455563 3.713232 1.083633 1.754504 7 C 3.570811 3.866383 4.447979 1.553149 2.159255 8 H 3.893495 4.436555 4.597310 2.161877 2.514939 9 H 4.490707 4.659404 5.429606 2.168512 2.419230 10 C 3.700608 3.811077 4.495238 2.534713 3.452558 11 H 3.192931 3.395992 3.808073 2.835493 3.850822 12 C 4.822618 4.726728 5.639426 3.587605 4.431689 13 H 5.541525 5.406299 6.440662 3.901279 4.556948 14 H 5.277536 5.098970 5.993342 4.458945 5.382673 15 C 1.316467 2.092266 2.092017 1.509245 2.128420 16 H 2.073088 3.042300 2.416224 2.197245 2.517145 6 7 8 9 10 6 H 0.000000 7 C 2.166276 0.000000 8 H 3.050398 1.087158 0.000000 9 H 2.533707 1.084361 1.751615 0.000000 10 C 2.728880 1.508488 2.136561 2.134687 0.000000 11 H 3.080766 2.197803 2.557184 3.071041 1.075089 12 C 3.510823 2.501852 3.187211 2.621854 1.316308 13 H 3.767353 2.760239 3.485623 2.430601 2.094198 14 H 4.297804 3.483493 4.097179 3.693334 2.091245 15 C 2.141525 2.536885 2.715582 3.458010 3.095789 16 H 3.075223 2.866201 2.612007 3.804629 3.561824 11 12 13 14 15 11 H 0.000000 12 C 2.073612 0.000000 13 H 3.043417 1.074807 0.000000 14 H 2.417831 1.073482 1.824446 0.000000 15 C 2.839398 4.337595 4.932329 5.005982 0.000000 16 H 3.251747 4.870050 5.466085 5.555526 1.077266 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 2.276600 -0.969086 0.133182 2 1 0 2.045656 -1.400605 1.089706 3 1 0 3.007957 -1.485626 -0.458927 4 6 0 0.659420 0.916342 0.481993 5 1 0 1.010324 1.936146 0.615543 6 1 0 0.515243 0.482768 1.464584 7 6 0 -0.703145 0.958461 -0.262262 8 1 0 -0.536673 1.326973 -1.271419 9 1 0 -1.363001 1.659414 0.236832 10 6 0 -1.352429 -0.402023 -0.317475 11 1 0 -0.772736 -1.173602 -0.791224 12 6 0 -2.537345 -0.684084 0.181603 13 1 0 -3.142297 0.060270 0.666558 14 1 0 -2.953933 -1.671835 0.125320 15 6 0 1.696267 0.135077 -0.287678 16 1 0 1.953250 0.537970 -1.253151 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072478 1.9302993 1.6597748 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 217.6685597761 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) = -231.692661151 A.U. after 9 cycles Convg = 0.1553D-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 -0.000006370 0.000002447 -0.000016482 2 1 0.000000317 -0.000003747 0.000008857 3 1 -0.000002579 0.000000851 -0.000003719 4 6 -0.000022285 -0.000015465 0.000023545 5 1 0.000005946 0.000004525 -0.000005876 6 1 -0.000011733 -0.000004769 0.000010172 7 6 0.000001344 0.000027235 -0.000024339 8 1 0.000001752 -0.000002553 -0.000010721 9 1 0.000002340 -0.000002221 -0.000016034 10 6 0.000030657 -0.000013956 -0.000004867 11 1 0.000009733 -0.000005792 0.000007964 12 6 0.000000493 0.000002003 -0.000001155 13 1 -0.000000428 -0.000000017 -0.000001201 14 1 -0.000000657 -0.000000690 -0.000001691 15 6 -0.000010503 0.000010785 0.000018538 16 1 0.000001974 0.000001364 0.000017008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030657 RMS 0.000011209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065282 RMS 0.000014218 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 1.23D+00 RLast= 8.45D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00291 0.00348 0.01715 0.01912 Eigenvalues --- 0.03193 0.03218 0.03312 0.04107 0.04391 Eigenvalues --- 0.05008 0.05461 0.05577 0.09213 0.09712 Eigenvalues --- 0.12881 0.13247 0.15951 0.15996 0.16001 Eigenvalues --- 0.16009 0.16026 0.16067 0.21987 0.22029 Eigenvalues --- 0.22214 0.25306 0.30802 0.31820 0.34004 Eigenvalues --- 0.35192 0.35219 0.35558 0.35712 0.36367 Eigenvalues --- 0.36655 0.36660 0.36785 0.36808 0.37632 Eigenvalues --- 0.62924 0.630511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.55451534D-08. Quartic linear search produced a step of 0.30258. Iteration 1 RMS(Cart)= 0.00104427 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 -0.00001 0.00000 2.03045 R2 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R3 2.48776 0.00001 0.00001 0.00000 0.00001 2.48777 R4 2.05361 -0.00001 -0.00002 -0.00002 -0.00004 2.05357 R5 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R6 2.93503 0.00007 0.00003 0.00020 0.00023 2.93525 R7 2.85206 0.00001 -0.00001 0.00002 0.00002 2.85208 R8 2.05443 0.00000 0.00000 0.00001 0.00001 2.05444 R9 2.04915 0.00000 0.00000 0.00000 0.00000 2.04914 R10 2.85063 -0.00002 0.00001 -0.00008 -0.00007 2.85056 R11 2.03162 -0.00001 0.00000 -0.00001 -0.00002 2.03160 R12 2.48746 0.00000 -0.00001 0.00000 -0.00001 2.48746 R13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03574 0.00000 0.00000 -0.00001 -0.00002 2.03572 A1 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 A2 2.12550 0.00000 0.00000 -0.00003 -0.00003 2.12547 A3 2.12657 0.00000 0.00000 0.00002 0.00001 2.12658 A4 1.88284 0.00000 0.00001 -0.00005 -0.00004 1.88280 A5 1.89306 -0.00001 0.00001 -0.00009 -0.00008 1.89299 A6 1.90352 -0.00001 0.00006 0.00001 0.00007 1.90359 A7 1.90566 0.00000 0.00001 0.00004 0.00005 1.90570 A8 1.92485 -0.00002 0.00001 -0.00008 -0.00007 1.92478 A9 1.95235 0.00004 -0.00010 0.00016 0.00006 1.95241 A10 1.89617 -0.00001 0.00002 0.00001 0.00002 1.89620 A11 1.90797 0.00000 0.00000 0.00007 0.00007 1.90805 A12 1.95054 0.00006 -0.00001 0.00019 0.00018 1.95072 A13 1.87686 0.00000 0.00001 -0.00005 -0.00004 1.87682 A14 1.91521 -0.00002 -0.00002 -0.00012 -0.00014 1.91507 A15 1.91551 -0.00003 0.00001 -0.00011 -0.00010 1.91540 A16 2.01675 -0.00001 -0.00005 -0.00006 -0.00011 2.01663 A17 2.17346 0.00001 0.00003 0.00003 0.00007 2.17352 A18 2.09286 0.00000 0.00003 0.00003 0.00005 2.09291 A19 2.12862 0.00000 0.00000 0.00001 0.00002 2.12863 A20 2.12542 0.00000 0.00000 -0.00002 -0.00002 2.12540 A21 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A22 2.18216 0.00001 0.00001 0.00004 0.00005 2.18221 A23 2.08867 0.00000 0.00001 0.00000 0.00001 2.08868 A24 2.01234 -0.00001 -0.00003 -0.00003 -0.00006 2.01228 D1 -0.00548 -0.00001 -0.00025 -0.00012 -0.00037 -0.00585 D2 -3.14122 -0.00001 -0.00044 0.00019 -0.00025 -3.14147 D3 3.13921 0.00000 0.00023 -0.00047 -0.00024 3.13898 D4 0.00348 0.00000 0.00003 -0.00016 -0.00012 0.00336 D5 1.16509 0.00000 0.00035 0.00035 0.00070 1.16579 D6 -0.87834 0.00001 0.00034 0.00036 0.00069 -0.87765 D7 -3.00241 0.00001 0.00033 0.00032 0.00065 -3.00175 D8 -3.07056 0.00000 0.00037 0.00026 0.00063 -3.06992 D9 1.16920 0.00000 0.00036 0.00027 0.00063 1.16982 D10 -0.95487 0.00000 0.00035 0.00024 0.00059 -0.95428 D11 -0.93508 0.00000 0.00033 0.00029 0.00062 -0.93446 D12 -2.97851 0.00000 0.00031 0.00030 0.00061 -2.97790 D13 1.18061 0.00000 0.00031 0.00027 0.00058 1.18118 D14 2.14130 0.00000 0.00074 0.00128 0.00202 2.14332 D15 -1.00592 0.00000 0.00092 0.00099 0.00191 -1.00402 D16 0.07665 0.00001 0.00068 0.00138 0.00207 0.07871 D17 -3.07058 0.00001 0.00087 0.00109 0.00195 -3.06862 D18 -2.04783 0.00000 0.00073 0.00128 0.00201 -2.04582 D19 1.08813 0.00000 0.00092 0.00098 0.00190 1.09003 D20 -1.01624 0.00000 0.00038 0.00010 0.00048 -1.01576 D21 2.10885 0.00000 0.00050 0.00013 0.00062 2.10947 D22 1.08838 0.00001 0.00038 0.00016 0.00054 1.08892 D23 -2.06971 0.00001 0.00050 0.00018 0.00068 -2.06904 D24 -3.13596 -0.00001 0.00038 -0.00004 0.00034 -3.13561 D25 -0.01087 -0.00001 0.00050 -0.00001 0.00049 -0.01038 D26 0.01147 0.00000 -0.00004 -0.00006 -0.00010 0.01138 D27 -3.13159 0.00000 -0.00012 -0.00004 -0.00016 -3.13175 D28 3.13589 0.00000 0.00008 -0.00003 0.00005 3.13594 D29 -0.00718 0.00000 0.00000 -0.00001 -0.00001 -0.00719 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004858 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-6.702042D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892146 0.584145 0.114870 2 1 0 -2.653984 1.618064 0.284479 3 1 0 -3.921796 0.359167 -0.088851 4 6 0 -0.506176 -0.120860 0.434422 5 1 0 -0.207994 -0.712641 1.295704 6 1 0 -0.330876 0.922080 0.670635 7 6 0 0.382458 -0.527209 -0.772996 8 1 0 0.146753 -1.552087 -1.048663 9 1 0 1.425088 -0.500265 -0.476294 10 6 0 0.166100 0.381246 -1.957614 11 1 0 -0.842495 0.429574 -2.326662 12 6 0 1.108745 1.102214 -2.527072 13 1 0 2.126422 1.083064 -2.181855 14 1 0 0.903145 1.741822 -3.364327 15 6 0 -1.971255 -0.355631 0.158240 16 1 0 -2.247899 -1.381869 -0.017220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.073451 1.825252 0.000000 4 C 2.508385 2.767566 3.488653 0.000000 5 H 3.206352 3.526702 4.105861 1.086703 0.000000 6 H 2.642570 2.455676 3.713274 1.083629 1.754458 7 C 3.570216 3.865285 4.447507 1.553270 2.159291 8 H 3.892583 4.435229 4.596436 2.162006 2.515268 9 H 4.490426 4.658854 5.429356 2.168670 2.419097 10 C 3.699895 3.809144 4.494848 2.534936 3.452624 11 H 3.191557 3.392943 3.807211 2.835431 3.850815 12 C 4.822383 4.725363 5.639449 3.588082 4.431830 13 H 5.541650 5.405674 6.440935 3.901912 4.557134 14 H 5.277239 5.097280 5.993374 4.459401 5.382834 15 C 1.316473 2.092254 2.092033 1.509254 2.128466 16 H 2.073093 3.042289 2.416251 2.197208 2.516515 6 7 8 9 10 6 H 0.000000 7 C 2.166415 0.000000 8 H 3.050511 1.087164 0.000000 9 H 2.534150 1.084359 1.751593 0.000000 10 C 2.728952 1.508450 2.136432 2.134578 0.000000 11 H 3.080276 2.197685 2.557122 3.070894 1.075079 12 C 3.511451 2.501859 3.186917 2.621775 1.316305 13 H 3.768412 2.760303 3.485289 2.430584 2.094206 14 H 4.298337 3.483477 4.096860 3.693252 2.091230 15 C 2.141480 2.537046 2.715526 3.458134 3.096467 16 H 3.075110 2.867127 2.612892 3.805102 3.563859 11 12 13 14 15 11 H 0.000000 12 C 2.073631 0.000000 13 H 3.043433 1.074807 0.000000 14 H 2.417850 1.073482 1.824448 0.000000 15 C 2.839962 4.338504 4.933239 5.006991 0.000000 16 H 3.254229 4.872072 5.467744 5.557845 1.077257 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 2.275907 -0.969713 0.132923 2 1 0 2.043686 -1.402066 1.088758 3 1 0 3.007462 -1.486174 -0.459017 4 6 0 0.659674 0.916523 0.482066 5 1 0 1.010199 1.936441 0.615570 6 1 0 0.515486 0.483039 1.464692 7 6 0 -0.702880 0.958220 -0.262486 8 1 0 -0.536256 1.326039 -1.271877 9 1 0 -1.362830 1.659526 0.235983 10 6 0 -1.352397 -0.402137 -0.317065 11 1 0 -0.772485 -1.174110 -0.789879 12 6 0 -2.537738 -0.683615 0.181327 13 1 0 -3.142922 0.061185 0.665306 14 1 0 -2.954479 -1.671320 0.125372 15 6 0 1.696908 0.135415 -0.287260 16 1 0 1.955294 0.539285 -1.251941 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072450 1.9302996 1.6596272 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 217.6651177757 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) = -231.692661221 A.U. after 8 cycles Convg = 0.6814D-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 0.000000746 0.000000235 -0.000000566 2 1 0.000000304 0.000000881 0.000000654 3 1 0.000000897 -0.000000147 0.000000340 4 6 -0.000001410 -0.000000870 -0.000005201 5 1 0.000000808 -0.000001950 0.000001081 6 1 0.000003330 -0.000000376 0.000000031 7 6 -0.000005961 0.000016382 -0.000003668 8 1 -0.000002885 -0.000003421 0.000005140 9 1 -0.000000969 -0.000002712 0.000004808 10 6 0.000001050 -0.000005061 0.000000753 11 1 0.000004034 0.000002276 -0.000003759 12 6 0.000000523 0.000001702 -0.000003923 13 1 -0.000000802 0.000000642 0.000000858 14 1 0.000000333 0.000000772 -0.000000553 15 6 0.000003469 -0.000008627 0.000003155 16 1 -0.000003467 0.000000276 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016382 RMS 0.000003647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020616 RMS 0.000003982 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 Trust test= 1.05D+00 RLast= 5.41D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00271 0.00356 0.01713 0.01913 Eigenvalues --- 0.03197 0.03210 0.03319 0.04105 0.04403 Eigenvalues --- 0.04987 0.05470 0.05523 0.09224 0.09946 Eigenvalues --- 0.12918 0.13301 0.15993 0.15999 0.16011 Eigenvalues --- 0.16023 0.16042 0.16233 0.21897 0.21972 Eigenvalues --- 0.22320 0.24944 0.30412 0.32009 0.33167 Eigenvalues --- 0.35191 0.35263 0.35551 0.35702 0.36374 Eigenvalues --- 0.36653 0.36664 0.36769 0.36813 0.37095 Eigenvalues --- 0.62951 0.630481000.000001000.000001000.00000 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 0.04856. Iteration 1 RMS(Cart)= 0.00020273 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R4 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R5 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R6 2.93525 -0.00001 0.00001 -0.00003 -0.00002 2.93524 R7 2.85208 0.00000 0.00000 -0.00001 -0.00001 2.85207 R8 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R9 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R10 2.85056 0.00000 0.00000 0.00000 0.00000 2.85056 R11 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R12 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A4 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.89299 0.00000 0.00000 -0.00002 -0.00002 1.89297 A6 1.90359 0.00000 0.00000 -0.00002 -0.00001 1.90358 A7 1.90570 0.00000 0.00000 -0.00002 -0.00002 1.90569 A8 1.92478 0.00000 0.00000 0.00004 0.00004 1.92482 A9 1.95241 0.00001 0.00000 0.00001 0.00001 1.95242 A10 1.89620 -0.00001 0.00000 -0.00006 -0.00006 1.89614 A11 1.90805 -0.00001 0.00000 -0.00005 -0.00005 1.90800 A12 1.95072 0.00002 0.00001 0.00007 0.00007 1.95080 A13 1.87682 0.00000 0.00000 -0.00002 -0.00002 1.87680 A14 1.91507 0.00000 -0.00001 0.00003 0.00003 1.91510 A15 1.91540 0.00000 -0.00001 0.00003 0.00002 1.91542 A16 2.01663 0.00000 -0.00001 0.00002 0.00002 2.01665 A17 2.17352 0.00000 0.00000 0.00001 0.00001 2.17354 A18 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A19 2.12863 0.00000 0.00000 -0.00001 -0.00001 2.12863 A20 2.12540 0.00000 0.00000 0.00001 0.00001 2.12541 A21 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A22 2.18221 -0.00001 0.00000 -0.00003 -0.00002 2.18218 A23 2.08868 0.00000 0.00000 -0.00001 -0.00001 2.08868 A24 2.01228 0.00001 0.00000 0.00003 0.00003 2.01231 D1 -0.00585 0.00000 -0.00002 0.00000 -0.00002 -0.00587 D2 -3.14147 0.00000 -0.00001 -0.00003 -0.00004 -3.14151 D3 3.13898 0.00000 -0.00001 0.00002 0.00001 3.13899 D4 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D5 1.16579 0.00000 0.00003 0.00012 0.00015 1.16594 D6 -0.87765 0.00000 0.00003 0.00020 0.00023 -0.87742 D7 -3.00175 0.00000 0.00003 0.00016 0.00019 -3.00156 D8 -3.06992 -0.00001 0.00003 0.00009 0.00012 -3.06980 D9 1.16982 0.00000 0.00003 0.00017 0.00020 1.17002 D10 -0.95428 0.00000 0.00003 0.00013 0.00016 -0.95412 D11 -0.93446 0.00000 0.00003 0.00014 0.00017 -0.93429 D12 -2.97790 0.00001 0.00003 0.00022 0.00025 -2.97765 D13 1.18118 0.00000 0.00003 0.00018 0.00021 1.18140 D14 2.14332 0.00000 0.00010 0.00011 0.00021 2.14353 D15 -1.00402 0.00000 0.00009 0.00013 0.00022 -1.00379 D16 0.07871 0.00000 0.00010 0.00010 0.00020 0.07891 D17 -3.06862 0.00000 0.00009 0.00012 0.00021 -3.06841 D18 -2.04582 0.00000 0.00010 0.00008 0.00018 -2.04564 D19 1.09003 0.00000 0.00009 0.00010 0.00020 1.09023 D20 -1.01576 0.00000 0.00002 -0.00033 -0.00031 -1.01606 D21 2.10947 0.00000 0.00003 -0.00031 -0.00028 2.10919 D22 1.08892 0.00000 0.00003 -0.00034 -0.00031 1.08861 D23 -2.06904 0.00000 0.00003 -0.00032 -0.00029 -2.06933 D24 -3.13561 0.00000 0.00002 -0.00032 -0.00030 -3.13592 D25 -0.01038 0.00000 0.00002 -0.00031 -0.00028 -0.01066 D26 0.01138 0.00000 0.00000 -0.00004 -0.00004 0.01134 D27 -3.13175 0.00000 -0.00001 0.00000 -0.00001 -3.13176 D28 3.13594 0.00000 0.00000 -0.00002 -0.00002 3.13592 D29 -0.00719 0.00000 0.00000 0.00001 0.00001 -0.00718 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-4.115653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0844 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5084 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0751 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0735 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.375 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.7806 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8441 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.8763 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.4603 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.0676 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.1888 -DE/DX = 0.0 ! ! A8 A(6,4,15) 110.2819 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.8649 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.6442 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.323 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.7682 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.5338 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.7254 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.7445 -DE/DX = 0.0 ! ! A16 A(7,10,11) 115.5447 -DE/DX = 0.0 ! ! A17 A(7,10,12) 124.5338 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.915 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.9618 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.7765 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.2617 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.0313 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6728 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.295 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.3352 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9928 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.85 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.1924 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 66.7947 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -50.2858 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -171.9878 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -175.8937 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 67.0258 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -54.6762 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -53.5407 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -170.6211 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 67.6768 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 122.8031 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -57.5259 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 4.5098 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -175.8192 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -117.2166 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 62.4544 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) -58.1985 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) 120.864 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) 62.3905 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) -118.547 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -179.6573 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -0.5948 -DE/DX = 0.0 ! ! D26 D(7,10,12,13) 0.6518 -DE/DX = 0.0 ! ! D27 D(7,10,12,14) -179.4362 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) 179.6758 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) -0.4121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892146 0.584145 0.114870 2 1 0 -2.653984 1.618064 0.284479 3 1 0 -3.921796 0.359167 -0.088851 4 6 0 -0.506176 -0.120860 0.434422 5 1 0 -0.207994 -0.712641 1.295704 6 1 0 -0.330876 0.922080 0.670635 7 6 0 0.382458 -0.527209 -0.772996 8 1 0 0.146753 -1.552087 -1.048663 9 1 0 1.425088 -0.500265 -0.476294 10 6 0 0.166100 0.381246 -1.957614 11 1 0 -0.842495 0.429574 -2.326662 12 6 0 1.108745 1.102214 -2.527072 13 1 0 2.126422 1.083064 -2.181855 14 1 0 0.903145 1.741822 -3.364327 15 6 0 -1.971255 -0.355631 0.158240 16 1 0 -2.247899 -1.381869 -0.017220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.073451 1.825252 0.000000 4 C 2.508385 2.767566 3.488653 0.000000 5 H 3.206352 3.526702 4.105861 1.086703 0.000000 6 H 2.642570 2.455676 3.713274 1.083629 1.754458 7 C 3.570216 3.865285 4.447507 1.553270 2.159291 8 H 3.892583 4.435229 4.596436 2.162006 2.515268 9 H 4.490426 4.658854 5.429356 2.168670 2.419097 10 C 3.699895 3.809144 4.494848 2.534936 3.452624 11 H 3.191557 3.392943 3.807211 2.835431 3.850815 12 C 4.822383 4.725363 5.639449 3.588082 4.431830 13 H 5.541650 5.405674 6.440935 3.901912 4.557134 14 H 5.277239 5.097280 5.993374 4.459401 5.382834 15 C 1.316473 2.092254 2.092033 1.509254 2.128466 16 H 2.073093 3.042289 2.416251 2.197208 2.516515 6 7 8 9 10 6 H 0.000000 7 C 2.166415 0.000000 8 H 3.050511 1.087164 0.000000 9 H 2.534150 1.084359 1.751593 0.000000 10 C 2.728952 1.508450 2.136432 2.134578 0.000000 11 H 3.080276 2.197685 2.557122 3.070894 1.075079 12 C 3.511451 2.501859 3.186917 2.621775 1.316305 13 H 3.768412 2.760303 3.485289 2.430584 2.094206 14 H 4.298337 3.483477 4.096860 3.693252 2.091230 15 C 2.141480 2.537046 2.715526 3.458134 3.096467 16 H 3.075110 2.867127 2.612892 3.805102 3.563859 11 12 13 14 15 11 H 0.000000 12 C 2.073631 0.000000 13 H 3.043433 1.074807 0.000000 14 H 2.417850 1.073482 1.824448 0.000000 15 C 2.839962 4.338504 4.933239 5.006991 0.000000 16 H 3.254229 4.872072 5.467744 5.557845 1.077257 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 2.275907 -0.969713 0.132923 2 1 0 2.043686 -1.402066 1.088758 3 1 0 3.007462 -1.486174 -0.459017 4 6 0 0.659674 0.916523 0.482066 5 1 0 1.010199 1.936441 0.615570 6 1 0 0.515486 0.483039 1.464692 7 6 0 -0.702880 0.958220 -0.262486 8 1 0 -0.536256 1.326039 -1.271877 9 1 0 -1.362830 1.659526 0.235983 10 6 0 -1.352397 -0.402137 -0.317065 11 1 0 -0.772485 -1.174110 -0.789879 12 6 0 -2.537738 -0.683615 0.181327 13 1 0 -3.142922 0.061185 0.665306 14 1 0 -2.954479 -1.671320 0.125372 15 6 0 1.696908 0.135415 -0.287260 16 1 0 1.955294 0.539285 -1.251941 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072450 1.9302996 1.6596272 ********************************************************************** 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 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50522 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11575 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53733 1.59661 1.63884 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77060 2.01323 2.08159 2.33002 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195644 0.399407 0.395994 -0.078893 0.001059 0.001850 2 H 0.399407 0.464953 -0.021369 -0.001786 0.000055 0.002247 3 H 0.395994 -0.021369 0.466342 0.002579 -0.000063 0.000054 4 C -0.078893 -0.001786 0.002579 5.455933 0.386853 0.388728 5 H 0.001059 0.000055 -0.000063 0.386853 0.503811 -0.021919 6 H 0.001850 0.002247 0.000054 0.388728 -0.021919 0.489420 7 C 0.000615 0.000001 -0.000071 0.248880 -0.044831 -0.041341 8 H 0.000180 0.000006 0.000000 -0.048710 -0.000458 0.003157 9 H -0.000048 0.000000 0.000001 -0.037502 -0.002191 -0.000745 10 C 0.000108 0.000066 0.000002 -0.090481 0.004085 -0.000313 11 H 0.001675 0.000050 0.000035 -0.001730 0.000021 0.000339 12 C 0.000054 0.000004 0.000000 0.000541 -0.000026 0.000862 13 H 0.000000 0.000000 0.000000 0.000012 -0.000001 0.000046 14 H 0.000000 0.000000 0.000000 -0.000070 0.000001 -0.000011 15 C 0.541983 -0.054379 -0.051578 0.270158 -0.048691 -0.048858 16 H -0.041057 0.002299 -0.002096 -0.040635 -0.000654 0.002209 7 8 9 10 11 12 1 C 0.000615 0.000180 -0.000048 0.000108 0.001675 0.000054 2 H 0.000001 0.000006 0.000000 0.000066 0.000050 0.000004 3 H -0.000071 0.000000 0.000001 0.000002 0.000035 0.000000 4 C 0.248880 -0.048710 -0.037502 -0.090481 -0.001730 0.000541 5 H -0.044831 -0.000458 -0.002191 0.004085 0.000021 -0.000026 6 H -0.041341 0.003157 -0.000745 -0.000313 0.000339 0.000862 7 C 5.462612 0.383744 0.393965 0.265649 -0.039535 -0.080358 8 H 0.383744 0.514253 -0.023282 -0.048375 -0.000047 0.000663 9 H 0.393965 -0.023282 0.491660 -0.050609 0.002173 0.001973 10 C 0.265649 -0.048375 -0.050609 5.290739 0.394982 0.544577 11 H -0.039535 -0.000047 0.002173 0.394982 0.441867 -0.038964 12 C -0.080358 0.000663 0.001973 0.544577 -0.038964 5.195723 13 H -0.001840 0.000083 0.002396 -0.054819 0.002189 0.399798 14 H 0.002671 -0.000066 0.000058 -0.051775 -0.001941 0.396779 15 C -0.091474 -0.001454 0.003525 -0.000175 0.004263 0.000198 16 H 0.000037 0.001979 -0.000037 0.000154 0.000078 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.541983 -0.041057 2 H 0.000000 0.000000 -0.054379 0.002299 3 H 0.000000 0.000000 -0.051578 -0.002096 4 C 0.000012 -0.000070 0.270158 -0.040635 5 H -0.000001 0.000001 -0.048691 -0.000654 6 H 0.000046 -0.000011 -0.048858 0.002209 7 C -0.001840 0.002671 -0.091474 0.000037 8 H 0.000083 -0.000066 -0.001454 0.001979 9 H 0.002396 0.000058 0.003525 -0.000037 10 C -0.054819 -0.051775 -0.000175 0.000154 11 H 0.002189 -0.001941 0.004263 0.000078 12 C 0.399798 0.396779 0.000198 0.000000 13 H 0.472546 -0.021972 -0.000001 0.000000 14 H -0.021972 0.467846 0.000001 0.000000 15 C -0.000001 0.000001 5.288895 0.397754 16 H 0.000000 0.000000 0.397754 0.460410 Mulliken atomic charges: 1 1 C -0.418571 2 H 0.208446 3 H 0.210170 4 C -0.453878 5 H 0.222950 6 H 0.224274 7 C -0.458722 8 H 0.218327 9 H 0.218665 10 C -0.203816 11 H 0.234546 12 C -0.421824 13 H 0.201564 14 H 0.208479 15 C -0.210166 16 H 0.219558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000044 2 H 0.000000 3 H 0.000000 4 C -0.006654 5 H 0.000000 6 H 0.000000 7 C -0.021731 8 H 0.000000 9 H 0.000000 10 C 0.030730 11 H 0.000000 12 C -0.011781 13 H 0.000000 14 H 0.000000 15 C 0.009392 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0494 YY= -37.4381 ZZ= -39.2186 XY= -0.8909 XZ= -2.1004 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4639 ZZ= -0.3166 XY= -0.8909 XZ= -2.1004 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7539 YYY= -0.4734 ZZZ= -0.0855 XYY= -0.1306 XXY= -4.9260 XXZ= 1.0542 XZZ= 4.0083 YZZ= 0.8155 YYZ= 0.1326 XYZ= -1.8082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7987 YYYY= -212.9102 ZZZZ= -89.9985 XXXY= -11.2302 XXXZ= -30.2770 YYYX= 2.8072 YYYZ= 1.4229 ZZZX= -2.5772 ZZZY= -2.9711 XXYY= -148.5257 XXZZ= -145.8660 YYZZ= -50.9624 XXYZ= 1.2990 YYXZ= 0.0208 ZZXY= -3.3563 N-N= 2.176651177757D+02 E-N=-9.735469906079D+02 KE= 2.312810199822D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt hf/3-21g geom=connectivity||react gauche_optimisationgauche3||0,1|C,-2.8921456 299,0.5841454889,0.1148696619|H,-2.6539839774,1.6180640992,0.284479248 9|H,-3.9217963834,0.3591671442,-0.0888510031|C,-0.5061763263,-0.120860 3725,0.4344218437|H,-0.2079937478,-0.7126411092,1.2957037645|H,-0.3308 75636,0.9220797004,0.6706347925|C,0.3824577751,-0.5272091833,-0.772995 9032|H,0.1467525353,-1.5520874537,-1.0486631323|H,1.4250875103,-0.5002 649196,-0.4762935072|C,0.1660997556,0.3812455205,-1.9576142315|H,-0.84 24947444,0.4295738429,-2.3266617497|C,1.1087447711,1.102214223,-2.5270 724515|H,2.1264223444,1.0830635878,-2.1818550548|H,0.9031447412,1.7418 217519,-3.3643267209|C,-1.9712547761,-0.3556306075,0.1582401791|H,-2.2 478990917,-1.3818687927,-0.0172204666||Version=IA32W-G03RevE.01|State= 1-A|HF=-231.6926612|RMSD=6.814e-009|RMSF=3.647e-006|Thermal=0.|Dipole= 0.0058662,-0.097982,0.091244|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 10:29:56 2011.