Entering Link 1 = C:\G03W\l1.exe PID= 1180. 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 15-Feb-2011 ****************************************** -------------------------------- # 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; --- opt --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43882 0.45861 -0.2351 H -0.12302 1.02571 0.63649 H -0.12302 1.02571 -1.10669 C 0.38978 -1.13933 -0.2351 H -0.09637 -2.01237 1.10669 H 0.07399 -1.70643 -1.10669 C -1.9513 0.39053 -0.2351 H -2.74606 1.97106 -0.2351 C 1.90227 -1.07124 -0.2351 H 2.38606 -2.03337 -0.2351 C 2.82571 0.27073 -0.2351 H 4.16338 0.19166 -0.2351 H 2.4142 1.26123 -0.2351 C -2.61052 -0.56748 -0.2351 H -2.19901 -1.55797 -0.2351 H -3.68206 -0.50413 -0.2351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 estimate D2E/DX2 ! ! R2 R(1,3) 1.0867 estimate D2E/DX2 ! ! R3 R(1,4) 1.8 estimate D2E/DX2 ! ! R4 R(1,7) 1.514 estimate D2E/DX2 ! ! R5 R(4,5) 1.673 estimate D2E/DX2 ! ! R6 R(4,6) 1.0867 estimate D2E/DX2 ! ! R7 R(4,9) 1.514 estimate D2E/DX2 ! ! R8 R(7,8) 1.7691 estimate D2E/DX2 ! ! R9 R(7,14) 1.1629 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.629 estimate D2E/DX2 ! ! R12 R(11,12) 1.34 estimate D2E/DX2 ! ! R13 R(11,13) 1.0726 estimate D2E/DX2 ! ! R14 R(14,15) 1.0726 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6478 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.238 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.286 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.238 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.286 estimate D2E/DX2 ! ! A6 A(4,1,7) 114.831 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.238 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.238 estimate D2E/DX2 ! ! A9 A(1,4,9) 114.831 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.6478 estimate D2E/DX2 ! ! A11 A(5,4,9) 108.286 estimate D2E/DX2 ! ! A12 A(6,4,9) 108.286 estimate D2E/DX2 ! ! A13 A(1,7,8) 114.1174 estimate D2E/DX2 ! ! A14 A(1,7,14) 127.1102 estimate D2E/DX2 ! ! A15 A(8,7,14) 118.7723 estimate D2E/DX2 ! ! A16 A(4,9,10) 114.1174 estimate D2E/DX2 ! ! A17 A(4,9,11) 127.1102 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.7723 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.1497 estimate D2E/DX2 ! ! A20 A(9,11,13) 122.9061 estimate D2E/DX2 ! ! A21 A(12,11,13) 115.9441 estimate D2E/DX2 ! ! A22 A(7,14,15) 122.9061 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.1497 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9441 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 63.6939 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -58.153 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -63.6939 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.153 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.153 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.153 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 57.6376 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -122.3624 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -57.6376 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 122.3624 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 0.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 57.6376 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -122.3624 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -57.6376 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 122.3624 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438815 0.458613 -0.235100 2 1 0 -0.123024 1.025713 0.636488 3 1 0 -0.123024 1.025713 -1.106688 4 6 0 0.389784 -1.139330 -0.235100 5 1 0 -0.096369 -2.012366 1.106688 6 1 0 0.073993 -1.706430 -1.106688 7 6 0 -1.951304 0.390525 -0.235100 8 1 0 -2.746056 1.971058 -0.235100 9 6 0 1.902273 -1.071242 -0.235100 10 1 0 2.386065 -2.033365 -0.235100 11 6 0 2.825714 0.270733 -0.235100 12 1 0 4.163379 0.191660 -0.235100 13 1 0 2.414197 1.261230 -0.235100 14 6 0 -2.610525 -0.567475 -0.235100 15 1 0 -2.199008 -1.557972 -0.235100 16 1 0 -3.682058 -0.504134 -0.235100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086735 0.000000 3 H 1.086735 1.743176 0.000000 4 C 1.800000 2.389571 2.389571 0.000000 5 H 2.832561 3.074366 3.758945 1.673000 0.000000 6 H 2.389571 3.246858 2.739238 1.086735 2.240904 7 C 1.514021 2.122672 2.122672 2.796632 3.318896 8 H 2.758777 2.921239 2.921239 4.416787 4.968793 9 C 2.796632 3.042814 3.042814 1.514021 2.584700 10 H 3.766949 4.051315 4.051315 2.187335 2.821934 11 C 3.269931 3.166184 3.166184 2.814611 3.943539 12 H 4.609930 4.452927 4.452927 4.001444 4.980319 13 H 2.963760 2.693070 2.693070 3.140213 4.338175 14 C 2.401912 3.079866 3.079866 3.054319 3.195166 15 H 2.676732 3.427069 3.427069 2.622423 2.535342 16 H 3.383120 3.970745 3.970745 4.121088 4.114890 6 7 8 9 10 6 H 0.000000 7 C 3.042814 0.000000 8 H 4.715534 1.769100 0.000000 9 C 2.122672 4.121507 5.555408 0.000000 10 H 2.492434 4.968703 6.509537 1.076910 0.000000 11 C 3.498687 4.778520 5.825438 1.629000 2.345668 12 H 4.591894 6.117916 7.134883 2.589889 2.847733 13 H 3.878560 4.451486 5.208845 2.387989 3.294715 14 C 3.043603 1.162900 2.542149 4.540828 5.207181 15 H 2.438900 1.964179 3.571179 4.130061 4.609651 16 H 4.038947 1.948313 2.646257 5.613052 6.257847 11 12 13 14 15 11 C 0.000000 12 H 1.340000 0.000000 13 H 1.072581 2.050272 0.000000 14 C 5.500480 6.816308 5.347148 0.000000 15 H 5.347148 6.598574 5.406436 1.072581 0.000000 16 H 6.553740 7.876230 6.346718 1.073403 1.819344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494164 0.699994 0.012764 2 1 0 -0.210185 1.253936 0.903549 3 1 0 -0.208854 1.312100 -0.838656 4 6 0 0.419678 -0.849936 -0.038282 5 1 0 -0.019550 -1.792257 1.272458 6 1 0 0.135699 -1.403878 -0.929066 7 6 0 -2.000754 0.550294 0.006615 8 1 0 -2.879857 2.084678 0.057169 9 6 0 1.926267 -0.700236 -0.032133 10 1 0 2.461407 -1.634267 -0.062906 11 6 0 2.775747 0.688942 0.014895 12 1 0 4.115731 0.682330 0.015698 13 1 0 2.311242 1.655196 0.046798 14 6 0 -2.607175 -0.441403 -0.026956 15 1 0 -2.142669 -1.407657 -0.058860 16 1 0 -3.680565 -0.436107 -0.027600 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8319919 1.5267180 1.3296746 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 204.0193369148 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) = -231.319575120 A.U. after 14 cycles Convg = 0.9270D-08 -V/T = 2.0075 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 -- -11.25642 -11.23778 -11.23475 -11.21291 -11.20494 Alpha occ. eigenvalues -- -11.14368 -1.11585 -1.02646 -0.94302 -0.87457 Alpha occ. eigenvalues -- -0.75595 -0.70934 -0.64734 -0.60684 -0.58491 Alpha occ. eigenvalues -- -0.55725 -0.54743 -0.50370 -0.48394 -0.43617 Alpha occ. eigenvalues -- -0.41226 -0.37107 -0.30718 Alpha virt. eigenvalues -- 0.09015 0.12906 0.18375 0.22830 0.23121 Alpha virt. eigenvalues -- 0.28209 0.29931 0.30942 0.31468 0.34466 Alpha virt. eigenvalues -- 0.35202 0.36367 0.38393 0.45671 0.51113 Alpha virt. eigenvalues -- 0.51922 0.63647 0.85827 0.87212 0.90178 Alpha virt. eigenvalues -- 0.95801 0.97357 0.99747 1.02455 1.03996 Alpha virt. eigenvalues -- 1.05228 1.07948 1.09441 1.11456 1.12028 Alpha virt. eigenvalues -- 1.17382 1.19091 1.21189 1.25399 1.30016 Alpha virt. eigenvalues -- 1.32577 1.35087 1.35891 1.39429 1.41219 Alpha virt. eigenvalues -- 1.45334 1.47102 1.50225 1.53433 1.58429 Alpha virt. eigenvalues -- 1.68053 1.71615 1.84717 2.04007 2.15944 Alpha virt. eigenvalues -- 2.48093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327109 0.373224 0.368023 0.298936 -0.011689 -0.029822 2 H 0.373224 0.481981 -0.030386 -0.022004 -0.000720 0.001221 3 H 0.368023 -0.030386 0.496355 -0.024563 0.000587 -0.000433 4 C 0.298936 -0.022004 -0.024563 5.248932 0.303924 0.363909 5 H -0.011689 -0.000720 0.000587 0.303924 0.721624 -0.015253 6 H -0.029822 0.001221 -0.000433 0.363909 -0.015253 0.495560 7 C 0.301527 -0.050701 -0.051730 -0.046472 -0.000288 0.000997 8 H -0.018547 0.000442 0.000475 0.000483 -0.000005 -0.000006 9 C -0.040198 0.000311 0.001350 0.261916 -0.027313 -0.059191 10 H 0.001467 -0.000010 -0.000009 -0.049936 0.000089 -0.000439 11 C -0.003709 0.000839 0.000648 -0.037948 -0.000150 0.001075 12 H 0.000022 -0.000004 -0.000003 0.000576 -0.000007 -0.000018 13 H 0.000633 0.000223 0.000193 0.000610 -0.000011 -0.000021 14 C -0.120944 0.001473 0.001821 0.001049 -0.001119 0.000158 15 H -0.005285 0.000174 0.000267 0.002208 0.002750 -0.000118 16 H 0.003402 -0.000088 -0.000087 0.000092 0.000009 -0.000021 7 8 9 10 11 12 1 C 0.301527 -0.018547 -0.040198 0.001467 -0.003709 0.000022 2 H -0.050701 0.000442 0.000311 -0.000010 0.000839 -0.000004 3 H -0.051730 0.000475 0.001350 -0.000009 0.000648 -0.000003 4 C -0.046472 0.000483 0.261916 -0.049936 -0.037948 0.000576 5 H -0.000288 -0.000005 -0.027313 0.000089 -0.000150 -0.000007 6 H 0.000997 -0.000006 -0.059191 -0.000439 0.001075 -0.000018 7 C 5.146239 0.305559 0.001039 -0.000023 0.000050 0.000000 8 H 0.305559 0.757057 -0.000003 0.000000 0.000000 0.000000 9 C 0.001039 -0.000003 5.240900 0.381487 0.519874 -0.022055 10 H -0.000023 0.000000 0.381487 0.449720 -0.024360 0.000051 11 C 0.000050 0.000000 0.519874 -0.024360 5.219981 0.352139 12 H 0.000000 0.000000 -0.022055 0.000051 0.352139 0.528867 13 H -0.000004 0.000001 -0.033389 0.000718 0.368809 -0.022050 14 C 0.518211 -0.021766 0.000024 0.000003 -0.000003 0.000000 15 H -0.066951 0.001533 -0.000002 0.000002 0.000000 0.000000 16 H -0.058635 -0.005227 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000633 -0.120944 -0.005285 0.003402 2 H 0.000223 0.001473 0.000174 -0.000088 3 H 0.000193 0.001821 0.000267 -0.000087 4 C 0.000610 0.001049 0.002208 0.000092 5 H -0.000011 -0.001119 0.002750 0.000009 6 H -0.000021 0.000158 -0.000118 -0.000021 7 C -0.000004 0.518211 -0.066951 -0.058635 8 H 0.000001 -0.021766 0.001533 -0.005227 9 C -0.033389 0.000024 -0.000002 0.000000 10 H 0.000718 0.000003 0.000002 0.000000 11 C 0.368809 -0.000003 0.000000 0.000000 12 H -0.022050 0.000000 0.000000 0.000000 13 H 0.456818 0.000000 0.000000 0.000000 14 C 0.000000 5.292269 0.404072 0.397908 15 H 0.000000 0.404072 0.439740 -0.015632 16 H 0.000000 0.397908 -0.015632 0.438378 Mulliken atomic charges: 1 1 C -0.444148 2 H 0.244025 3 H 0.237491 4 C -0.301711 5 H 0.027573 6 H 0.242402 7 C 0.001181 8 H -0.019995 9 C -0.224749 10 H 0.241239 11 C -0.397245 12 H 0.162482 13 H 0.227469 14 C -0.473156 15 H 0.237241 16 H 0.239901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037368 2 H 0.000000 3 H 0.000000 4 C -0.031736 5 H 0.000000 6 H 0.000000 7 C -0.018813 8 H 0.000000 9 C 0.016490 10 H 0.000000 11 C -0.007295 12 H 0.000000 13 H 0.000000 14 C 0.003987 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 916.9706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5663 Y= -0.5695 Z= -0.5330 Tot= 0.9639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4548 YY= -37.3609 ZZ= -43.8698 XY= 2.2027 XZ= -0.0848 YZ= 0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7737 YY= 2.8676 ZZ= -3.6413 XY= 2.2027 XZ= -0.0848 YZ= 0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5129 YYY= -1.9825 ZZZ= -1.3817 XYY= 4.7695 XXY= -4.2814 XXZ= -0.5569 XZZ= -3.0053 YZZ= -1.2052 YYZ= -0.9682 XYZ= 0.5361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.0319 YYYY= -222.2029 ZZZZ= -65.3556 XXXY= 30.1785 XXXZ= 1.1715 YYYX= 6.5719 YYYZ= 2.9375 ZZZX= -0.2124 ZZZY= 1.8917 XXYY= -199.3517 XXZZ= -212.7402 YYZZ= -47.8773 XXYZ= 2.5038 YYXZ= -0.4668 ZZXY= 2.0392 N-N= 2.040193369148D+02 E-N=-9.439389005652D+02 KE= 2.296085575945D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020202119 -0.026929414 0.005679133 2 1 0.004815535 -0.008865675 -0.000878990 3 1 0.005783890 -0.009493140 -0.000663825 4 6 -0.036354286 0.027861131 0.057656980 5 1 0.027856086 0.051472114 -0.078837761 6 1 -0.006963241 -0.001052005 0.009965696 7 6 0.156769384 0.300061343 -0.000032264 8 1 0.046921239 -0.085741437 0.000019104 9 6 0.084152032 0.141776498 0.006834381 10 1 0.005925358 0.007554263 -0.000465957 11 6 -0.009430093 -0.151364083 0.001680239 12 1 -0.099871157 -0.000158724 -0.000915314 13 1 -0.002992119 -0.004095975 0.000180112 14 6 -0.194119988 -0.231518953 -0.001019178 15 1 -0.001074251 -0.001761157 0.000742120 16 1 -0.001620506 -0.007744785 0.000055525 ------------------------------------------------------------------- Cartesian Forces: Max 0.300061343 RMS 0.078055488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.310126625 RMS 0.050314641 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 0.00230 0.00230 0.00433 0.00580 Eigenvalues --- 0.00580 0.02529 0.03799 0.03799 0.05225 Eigenvalues --- 0.05225 0.05280 0.05280 0.06480 0.07819 Eigenvalues --- 0.09706 0.09706 0.13056 0.13056 0.13949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16732 0.21892 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30950 0.30950 0.35193 Eigenvalues --- 0.35193 0.35193 0.36370 0.36803 0.36906 Eigenvalues --- 0.36906 1.259151000.000001000.000001000.00000 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=-2.50215388D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.05777640 RMS(Int)= 0.00036999 Iteration 2 RMS(Cart)= 0.00067581 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05363 -0.00393 0.00000 -0.00274 -0.00274 2.05090 R2 2.05363 -0.00274 0.00000 -0.00191 -0.00191 2.05172 R3 3.40151 -0.08126 0.00000 -0.08734 -0.08734 3.31417 R4 2.86108 -0.00567 0.00000 -0.00424 -0.00424 2.85684 R5 3.16151 -0.09818 0.00000 -0.12523 -0.12523 3.03628 R6 2.05363 -0.00542 0.00000 -0.00377 -0.00377 2.04986 R7 2.86108 -0.02248 0.00000 -0.01682 -0.01682 2.84426 R8 3.34311 -0.09768 0.00000 -0.12988 -0.12988 3.21323 R9 2.19756 0.31013 0.00000 0.08606 0.08606 2.28363 R10 2.03507 -0.00409 0.00000 -0.00279 -0.00279 2.03228 R11 3.07836 -0.19186 0.00000 -0.17130 -0.17130 2.90707 R12 2.53223 -0.09969 0.00000 -0.10001 -0.10001 2.43223 R13 2.02688 -0.00263 0.00000 -0.00178 -0.00178 2.02510 R14 2.02688 0.00121 0.00000 0.00082 0.00082 2.02771 R15 2.02844 0.00116 0.00000 0.00079 0.00079 2.02922 A1 1.86135 0.00268 0.00000 0.00400 0.00391 1.86527 A2 1.90656 -0.00404 0.00000 -0.00552 -0.00550 1.90106 A3 1.88995 0.00760 0.00000 0.00854 0.00850 1.89845 A4 1.90656 -0.00605 0.00000 -0.00793 -0.00792 1.89865 A5 1.88995 0.00819 0.00000 0.00896 0.00891 1.89886 A6 2.00418 -0.00748 0.00000 -0.00703 -0.00703 1.99715 A7 1.90656 -0.00002 0.00000 -0.00118 -0.00119 1.90537 A8 1.90656 -0.00018 0.00000 -0.00003 -0.00003 1.90653 A9 2.00418 -0.00464 0.00000 -0.00381 -0.00382 2.00036 A10 1.86135 -0.00316 0.00000 -0.00387 -0.00387 1.85748 A11 1.88995 0.00014 0.00000 -0.00061 -0.00062 1.88933 A12 1.88995 0.00793 0.00000 0.00949 0.00949 1.89944 A13 1.99172 -0.02210 0.00000 -0.02043 -0.02043 1.97130 A14 2.21849 0.03283 0.00000 0.02924 0.02924 2.24773 A15 2.07297 -0.01073 0.00000 -0.00882 -0.00882 2.06415 A16 1.99172 0.01401 0.00000 0.01363 0.01363 2.00536 A17 2.21849 -0.01034 0.00000 -0.00921 -0.00921 2.20928 A18 2.07297 -0.00367 0.00000 -0.00442 -0.00442 2.06855 A19 2.11446 -0.00729 0.00000 -0.00744 -0.00744 2.10702 A20 2.14512 -0.00075 0.00000 -0.00076 -0.00077 2.14435 A21 2.02361 0.00804 0.00000 0.00821 0.00821 2.03181 A22 2.14512 -0.00304 0.00000 -0.00310 -0.00310 2.14201 A23 2.11446 0.00946 0.00000 0.00966 0.00966 2.12412 A24 2.02361 -0.00642 0.00000 -0.00655 -0.00655 2.01705 D1 1.11167 0.00161 0.00000 0.00188 0.00189 1.11356 D2 3.14159 -0.00229 0.00000 -0.00344 -0.00344 3.13816 D3 -1.01496 0.00468 0.00000 0.00625 0.00625 -1.00872 D4 3.14159 -0.00085 0.00000 -0.00088 -0.00088 3.14071 D5 -1.11167 -0.00474 0.00000 -0.00620 -0.00621 -1.11788 D6 1.01496 0.00222 0.00000 0.00348 0.00347 1.01844 D7 -1.01496 0.00001 0.00000 -0.00014 -0.00014 -1.01510 D8 1.01496 -0.00389 0.00000 -0.00547 -0.00546 1.00950 D9 3.14159 0.00308 0.00000 0.00422 0.00422 -3.13737 D10 1.00597 0.00550 0.00000 0.00672 0.00677 1.01273 D11 -2.13563 0.00548 0.00000 0.00668 0.00672 -2.12890 D12 -1.00597 -0.00588 0.00000 -0.00710 -0.00714 -1.01311 D13 2.13563 -0.00590 0.00000 -0.00714 -0.00718 2.12844 D14 3.14159 0.00089 0.00000 0.00122 0.00122 -3.14037 D15 0.00000 0.00086 0.00000 0.00118 0.00118 0.00118 D16 3.14159 -0.00123 0.00000 -0.00196 -0.00196 3.13963 D17 0.00000 -0.00130 0.00000 -0.00207 -0.00207 -0.00207 D18 1.00597 0.00186 0.00000 0.00265 0.00264 1.00861 D19 -2.13563 0.00179 0.00000 0.00254 0.00253 -2.13309 D20 -1.00597 0.00136 0.00000 0.00257 0.00257 -1.00340 D21 2.13563 0.00129 0.00000 0.00246 0.00245 2.13808 D22 0.00000 0.00065 0.00000 0.00090 0.00090 0.00090 D23 3.14159 -0.00003 0.00000 -0.00004 -0.00004 3.14155 D24 3.14159 0.00062 0.00000 0.00085 0.00085 -3.14074 D25 0.00000 -0.00006 0.00000 -0.00009 -0.00009 -0.00009 D26 3.14159 0.00103 0.00000 0.00170 0.00170 -3.13989 D27 0.00000 0.00019 0.00000 0.00031 0.00031 0.00031 D28 0.00000 0.00096 0.00000 0.00159 0.00159 0.00159 D29 3.14159 0.00012 0.00000 0.00020 0.00020 -3.14140 Item Value Threshold Converged? Maximum Force 0.310127 0.000450 NO RMS Force 0.050315 0.000300 NO Maximum Displacement 0.217373 0.001800 NO RMS Displacement 0.057586 0.001200 NO Predicted change in Energy=-9.411632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401669 0.458228 -0.234588 2 1 0 -0.077570 1.019642 0.635827 3 1 0 -0.078908 1.016740 -1.107909 4 6 0 0.398309 -1.102475 -0.234955 5 1 0 -0.072012 -1.936726 1.055165 6 1 0 0.075195 -1.669486 -1.101417 7 6 0 -1.911753 0.386741 -0.232825 8 1 0 -2.647997 1.919449 -0.234432 9 6 0 1.901961 -1.036135 -0.230933 10 1 0 2.397284 -1.990709 -0.229229 11 6 0 2.763449 0.238373 -0.229244 12 1 0 4.048350 0.163544 -0.227625 13 1 0 2.343327 1.224225 -0.230589 14 6 0 -2.623340 -0.589974 -0.230549 15 1 0 -2.235373 -1.590395 -0.228632 16 1 0 -3.694034 -0.508110 -0.229461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085287 0.000000 3 H 1.085726 1.743739 0.000000 4 C 1.753784 2.342670 2.341123 0.000000 5 H 2.740062 2.985965 3.660860 1.606732 0.000000 6 H 2.346477 3.205114 2.690650 1.084739 2.178056 7 C 1.511776 2.125875 2.126498 2.748483 3.231418 8 H 2.679768 2.859038 2.859732 4.290921 4.813403 9 C 2.745878 2.982622 2.984498 1.505120 2.522237 10 H 3.719067 3.991921 3.993539 2.187440 2.783883 11 C 3.172749 3.070850 3.075207 2.718784 3.797446 12 H 4.459771 4.301357 4.305474 3.863373 4.799382 13 H 2.849872 2.579394 2.584563 3.032597 4.180746 14 C 2.456535 3.134073 3.134554 3.064807 3.158493 15 H 2.749429 3.495095 3.495800 2.678505 2.539333 16 H 3.431254 4.020144 4.020693 4.135284 4.100031 6 7 8 9 10 6 H 0.000000 7 C 2.988391 0.000000 8 H 4.587798 1.700368 0.000000 9 C 2.120366 4.070503 5.425644 0.000000 10 H 2.501198 4.921390 6.383120 1.075434 0.000000 11 C 3.409885 4.677557 5.666550 1.538354 2.258956 12 H 4.462003 5.964283 6.922739 2.458907 2.714190 13 H 3.778402 4.336715 5.039511 2.303048 3.215387 14 C 3.034114 1.208443 2.509547 4.547242 5.212363 15 H 2.471180 2.003450 3.534020 4.174295 4.649920 16 H 4.039330 1.994316 2.643343 5.620852 6.269151 11 12 13 14 15 11 C 0.000000 12 H 1.287079 0.000000 13 H 1.071638 2.008023 0.000000 14 C 5.450106 6.714108 5.287637 0.000000 15 H 5.322838 6.523916 5.374624 1.073016 0.000000 16 H 6.500486 7.771463 6.280980 1.073820 1.816324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455332 0.701996 0.009564 2 1 0 -0.160109 1.252292 0.897182 3 1 0 -0.160773 1.302260 -0.845842 4 6 0 0.422043 -0.815844 -0.036635 5 1 0 -0.006163 -1.711433 1.226752 6 1 0 0.128083 -1.371799 -0.920468 7 6 0 -1.959918 0.554764 0.006402 8 1 0 -2.772232 2.047917 0.049895 9 6 0 1.920462 -0.674249 -0.027858 10 1 0 2.463114 -1.602363 -0.054176 11 6 0 2.716833 0.641263 0.014023 12 1 0 4.003870 0.631024 0.015721 13 1 0 2.247715 1.604366 0.041785 14 6 0 -2.621539 -0.456063 -0.022219 15 1 0 -2.183804 -1.435341 -0.049909 16 1 0 -3.694994 -0.428128 -0.020606 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2503423 1.5612137 1.3642025 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 206.1015459322 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) = -231.416076939 A.U. after 12 cycles Convg = 0.9908D-08 -V/T = 2.0075 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018204621 -0.034021419 0.005273911 2 1 0.002950734 -0.006665498 -0.000315802 3 1 0.003666705 -0.007343868 -0.000887725 4 6 -0.041275219 0.018930410 0.061723890 5 1 0.028292311 0.051992803 -0.079817081 6 1 -0.006169563 -0.001427047 0.008009936 7 6 0.084856855 0.211863630 -0.000555573 8 1 0.045277387 -0.089374236 0.000084676 9 6 0.080278293 0.129482555 0.006444065 10 1 0.003677392 0.004769743 -0.000486197 11 6 -0.005060732 -0.136292684 0.000878352 12 1 -0.091314583 0.000811469 -0.000813049 13 1 -0.001398002 -0.002832144 0.000316854 14 6 -0.122430798 -0.134846855 -0.000390092 15 1 0.000518567 -0.000880264 0.000520443 16 1 -0.000073970 -0.004166598 0.000013393 ------------------------------------------------------------------- Cartesian Forces: Max 0.211863630 RMS 0.058281940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.184899483 RMS 0.037960157 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= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.07691324 RMS(Int)= 0.00519873 Iteration 2 RMS(Cart)= 0.00722089 RMS(Int)= 0.00005765 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00005751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05090 -0.00282 -0.00387 0.00000 -0.00387 2.04703 R2 2.05172 -0.00197 -0.00270 0.00000 -0.00270 2.04903 R3 3.31417 -0.07327 -0.12351 0.00000 -0.12351 3.19066 R4 2.85684 -0.00732 -0.00600 0.00000 -0.00600 2.85084 R5 3.03628 -0.09937 -0.17710 0.00000 -0.17710 2.85918 R6 2.04986 -0.00381 -0.00533 0.00000 -0.00533 2.04453 R7 2.84426 -0.01397 -0.02379 0.00000 -0.02379 2.82048 R8 3.21323 -0.10017 -0.18368 0.00000 -0.18368 3.02955 R9 2.28363 0.18490 0.12171 0.00000 0.12171 2.40534 R10 2.03228 -0.00254 -0.00394 0.00000 -0.00394 2.02833 R11 2.90707 -0.16934 -0.24225 0.00000 -0.24225 2.66482 R12 2.43223 -0.09121 -0.14143 0.00000 -0.14143 2.29080 R13 2.02510 -0.00206 -0.00252 0.00000 -0.00252 2.02258 R14 2.02771 0.00101 0.00116 0.00000 0.00116 2.02887 R15 2.02922 -0.00024 0.00111 0.00000 0.00111 2.03034 A1 1.86527 0.00226 0.00553 0.00000 0.00525 1.87052 A2 1.90106 -0.00281 -0.00778 0.00000 -0.00773 1.89333 A3 1.89845 0.00517 0.01202 0.00000 0.01189 1.91034 A4 1.89865 -0.00449 -0.01119 0.00000 -0.01115 1.88750 A5 1.89886 0.00551 0.01260 0.00000 0.01243 1.91128 A6 1.99715 -0.00515 -0.00994 0.00000 -0.00992 1.98723 A7 1.90537 -0.00094 -0.00168 0.00000 -0.00171 1.90366 A8 1.90653 -0.00041 -0.00005 0.00000 -0.00004 1.90649 A9 2.00036 -0.00220 -0.00540 0.00000 -0.00541 1.99495 A10 1.85748 -0.00248 -0.00548 0.00000 -0.00549 1.85199 A11 1.88933 -0.00016 -0.00088 0.00000 -0.00091 1.88842 A12 1.89944 0.00614 0.01342 0.00000 0.01343 1.91286 A13 1.97130 -0.01395 -0.02889 0.00000 -0.02889 1.94241 A14 2.24773 0.02111 0.04135 0.00000 0.04135 2.28909 A15 2.06415 -0.00716 -0.01247 0.00000 -0.01247 2.05169 A16 2.00536 0.00880 0.01928 0.00000 0.01928 2.02463 A17 2.20928 -0.00651 -0.01303 0.00000 -0.01303 2.19625 A18 2.06855 -0.00229 -0.00625 0.00000 -0.00625 2.06230 A19 2.10702 -0.00568 -0.01052 0.00000 -0.01053 2.09649 A20 2.14435 0.00041 -0.00108 0.00000 -0.00108 2.14327 A21 2.03181 0.00526 0.01160 0.00000 0.01160 2.04342 A22 2.14201 -0.00304 -0.00439 0.00000 -0.00439 2.13763 A23 2.12412 0.00574 0.01366 0.00000 0.01366 2.13777 A24 2.01705 -0.00270 -0.00927 0.00000 -0.00927 2.00778 D1 1.11356 0.00117 0.00267 0.00000 0.00269 1.11624 D2 3.13816 -0.00255 -0.00486 0.00000 -0.00485 3.13331 D3 -1.00872 0.00360 0.00883 0.00000 0.00884 -0.99988 D4 3.14071 -0.00015 -0.00125 0.00000 -0.00127 3.13944 D5 -1.11788 -0.00387 -0.00878 0.00000 -0.00880 -1.12668 D6 1.01844 0.00228 0.00491 0.00000 0.00488 1.02332 D7 -1.01510 0.00011 -0.00019 0.00000 -0.00017 -1.01527 D8 1.00950 -0.00361 -0.00772 0.00000 -0.00771 1.00180 D9 -3.13737 0.00254 0.00597 0.00000 0.00598 -3.13139 D10 1.01273 0.00407 0.00957 0.00000 0.00971 1.02244 D11 -2.12890 0.00401 0.00951 0.00000 0.00965 -2.11925 D12 -1.01311 -0.00443 -0.01010 0.00000 -0.01025 -1.02336 D13 2.12844 -0.00449 -0.01016 0.00000 -0.01031 2.11813 D14 -3.14037 0.00078 0.00173 0.00000 0.00174 -3.13864 D15 0.00118 0.00072 0.00167 0.00000 0.00168 0.00285 D16 3.13963 -0.00122 -0.00277 0.00000 -0.00277 3.13686 D17 -0.00207 -0.00139 -0.00293 0.00000 -0.00293 -0.00500 D18 1.00861 0.00160 0.00374 0.00000 0.00374 1.01235 D19 -2.13309 0.00144 0.00358 0.00000 0.00358 -2.12951 D20 -1.00340 0.00138 0.00363 0.00000 0.00363 -0.99977 D21 2.13808 0.00121 0.00347 0.00000 0.00347 2.14155 D22 0.00090 0.00047 0.00127 0.00000 0.00127 0.00216 D23 3.14155 0.00003 -0.00006 0.00000 -0.00006 3.14148 D24 -3.14074 0.00041 0.00121 0.00000 0.00121 -3.13953 D25 -0.00009 -0.00004 -0.00013 0.00000 -0.00013 -0.00021 D26 -3.13989 0.00082 0.00241 0.00000 0.00241 -3.13748 D27 0.00031 0.00036 0.00044 0.00000 0.00044 0.00075 D28 0.00159 0.00064 0.00225 0.00000 0.00225 0.00383 D29 -3.14140 0.00018 0.00028 0.00000 0.00028 -3.14112 Item Value Threshold Converged? Maximum Force 0.184899 0.000450 NO RMS Force 0.037960 0.000300 NO Maximum Displacement 0.302762 0.001800 NO RMS Displacement 0.080804 0.001200 NO Predicted change in Energy=-1.077102D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349413 0.457078 -0.233832 2 1 0 -0.014007 1.010457 0.634894 3 1 0 -0.017072 1.003515 -1.109423 4 6 0 0.411260 -1.050289 -0.234655 5 1 0 -0.036034 -1.830439 0.982106 6 1 0 0.078159 -1.617131 -1.093886 7 6 0 -1.856054 0.380295 -0.229738 8 1 0 -2.513482 1.842457 -0.233570 9 6 0 1.902368 -0.985855 -0.224825 10 1 0 2.414134 -1.929334 -0.220549 11 6 0 2.677843 0.191930 -0.221088 12 1 0 3.888135 0.123383 -0.217272 13 1 0 2.245292 1.170930 -0.224463 14 6 0 -2.643839 -0.619460 -0.224090 15 1 0 -2.289234 -1.632828 -0.219323 16 1 0 -3.712835 -0.511778 -0.221681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083240 0.000000 3 H 1.084299 1.744333 0.000000 4 C 1.688425 2.276761 2.273059 0.000000 5 H 2.609491 2.862120 3.522236 1.513014 0.000000 6 H 2.285795 3.146649 2.622422 1.081918 2.090044 7 C 1.508602 2.130218 2.131690 2.680916 3.109403 8 H 2.569527 2.773775 2.775429 4.113647 4.594103 9 C 2.674445 2.897736 2.902475 1.492532 2.434626 10 H 3.651347 3.907688 3.911836 2.187333 2.731205 11 C 3.038873 2.940875 2.951335 2.584703 3.592044 12 H 4.250699 4.091431 4.101367 3.669669 4.544781 13 H 2.691128 2.422536 2.435051 2.880554 3.958342 14 C 2.534447 3.210997 3.212128 3.085345 3.118017 15 H 2.851459 3.590724 3.592394 2.762653 2.561131 16 H 3.500205 4.090507 4.091804 4.159125 4.087399 6 7 8 9 10 6 H 0.000000 7 C 2.911640 0.000000 8 H 4.407437 1.603166 0.000000 9 C 2.116959 3.999016 5.243964 0.000000 10 H 2.513357 4.854790 6.205480 1.073348 0.000000 11 C 3.285245 4.537817 5.447408 1.410161 2.137593 12 H 4.279458 5.749946 6.628438 2.274585 2.527121 13 H 3.636708 4.176862 4.805930 2.183877 3.104861 14 C 3.026743 1.272850 2.465384 4.560948 5.224833 15 H 2.523818 2.059227 3.482541 4.241241 4.712705 16 H 4.044031 2.059974 2.642160 5.635181 6.288817 11 12 13 14 15 11 C 0.000000 12 H 1.212238 0.000000 13 H 1.070305 1.948420 0.000000 14 C 5.383184 6.574082 5.206640 0.000000 15 H 5.291653 6.422162 5.331323 1.073630 0.000000 16 H 6.429306 7.627464 6.191187 1.074408 1.812015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400413 0.703831 0.005095 2 1 0 -0.089528 1.248449 0.888356 3 1 0 -0.092852 1.287282 -0.855542 4 6 0 0.426184 -0.767878 -0.034740 5 1 0 0.014230 -1.598794 1.160703 6 1 0 0.118201 -1.326089 -0.908864 7 6 0 -1.902183 0.560416 0.005904 8 1 0 -2.623638 1.991668 0.039983 9 6 0 1.912986 -0.637849 -0.021969 10 1 0 2.465982 -1.557558 -0.042083 11 6 0 2.635612 0.572571 0.013397 12 1 0 3.847753 0.557536 0.016423 13 1 0 2.160183 1.531234 0.035412 14 6 0 -2.644977 -0.473001 -0.015408 15 1 0 -2.245896 -1.469470 -0.037001 16 1 0 -3.717688 -0.412799 -0.011063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8904113 1.6082929 1.4123522 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 209.4734509535 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) = -231.521587186 A.U. after 12 cycles Convg = 0.3918D-08 -V/T = 2.0068 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014797690 -0.040484633 0.004569914 2 1 0.000215320 -0.003264393 0.000598367 3 1 0.000561384 -0.003935711 -0.001317164 4 6 -0.047027682 0.003451335 0.066417802 5 1 0.028098437 0.051532804 -0.079437764 6 1 -0.004997206 -0.002176299 0.004944131 7 6 0.003038884 0.126329253 -0.000726790 8 1 0.041810069 -0.093076027 0.000193781 9 6 0.054463684 0.081456802 0.005197537 10 1 0.000320267 -0.000056670 -0.000474335 11 6 0.015369734 -0.084546536 0.000165690 12 1 -0.071613886 0.003155678 -0.000617943 13 1 0.001306398 -0.000247791 0.000390688 14 6 -0.040676514 -0.038907293 -0.000125272 15 1 0.002346943 0.000134323 0.000271977 16 1 0.001986479 0.000635158 -0.000050619 ------------------------------------------------------------------- Cartesian Forces: Max 0.126329253 RMS 0.038205701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102035594 RMS 0.024655571 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.669 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.07622241 RMS(Int)= 0.00519781 Iteration 2 RMS(Cart)= 0.00722411 RMS(Int)= 0.00006785 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00006772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04703 -0.00112 -0.00387 0.00000 -0.00387 2.04316 R2 2.04903 -0.00075 -0.00270 0.00000 -0.00270 2.04633 R3 3.19066 -0.05778 -0.12351 0.00000 -0.12351 3.06715 R4 2.85084 -0.00825 -0.00600 0.00000 -0.00600 2.84485 R5 2.85918 -0.09876 -0.17710 0.00000 -0.17710 2.68208 R6 2.04453 -0.00125 -0.00533 0.00000 -0.00533 2.03920 R7 2.82048 -0.00013 -0.02379 0.00000 -0.02379 2.79669 R8 3.02955 -0.10204 -0.18368 0.00000 -0.18368 2.84586 R9 2.40534 0.05245 0.12171 0.00000 0.12171 2.52705 R10 2.02833 0.00020 -0.00394 0.00000 -0.00394 2.02439 R11 2.66482 -0.09840 -0.24225 0.00000 -0.24225 2.42257 R12 2.29080 -0.07168 -0.14143 0.00000 -0.14143 2.14937 R13 2.02258 -0.00076 -0.00252 0.00000 -0.00252 2.02006 R14 2.02887 0.00065 0.00116 0.00000 0.00116 2.03003 R15 2.03034 -0.00191 0.00111 0.00000 0.00111 2.03145 A1 1.87052 0.00169 0.00525 0.00000 0.00492 1.87544 A2 1.89333 -0.00083 -0.00773 0.00000 -0.00767 1.88565 A3 1.91034 0.00168 0.01189 0.00000 0.01173 1.92207 A4 1.88750 -0.00205 -0.01115 0.00000 -0.01110 1.87640 A5 1.91128 0.00173 0.01243 0.00000 0.01222 1.92350 A6 1.98723 -0.00205 -0.00992 0.00000 -0.00989 1.97733 A7 1.90366 -0.00263 -0.00171 0.00000 -0.00174 1.90192 A8 1.90649 -0.00110 -0.00004 0.00000 -0.00004 1.90645 A9 1.99495 0.00261 -0.00541 0.00000 -0.00543 1.98952 A10 1.85199 -0.00137 -0.00549 0.00000 -0.00550 1.84649 A11 1.88842 -0.00084 -0.00091 0.00000 -0.00094 1.88748 A12 1.91286 0.00301 0.01343 0.00000 0.01343 1.92630 A13 1.94241 -0.00292 -0.02889 0.00000 -0.02889 1.91353 A14 2.28909 0.00596 0.04135 0.00000 0.04135 2.33044 A15 2.05169 -0.00303 -0.01247 0.00000 -0.01247 2.03922 A16 2.02463 -0.00021 0.01928 0.00000 0.01928 2.04391 A17 2.19625 0.00092 -0.01303 0.00000 -0.01303 2.18323 A18 2.06230 -0.00072 -0.00625 0.00000 -0.00625 2.05604 A19 2.09649 -0.00211 -0.01053 0.00000 -0.01053 2.08597 A20 2.14327 0.00217 -0.00108 0.00000 -0.00108 2.14218 A21 2.04342 -0.00005 0.01160 0.00000 0.01160 2.05502 A22 2.13763 -0.00249 -0.00439 0.00000 -0.00439 2.13324 A23 2.13777 0.00040 0.01366 0.00000 0.01366 2.15143 A24 2.00778 0.00209 -0.00927 0.00000 -0.00927 1.99851 D1 1.11624 0.00065 0.00269 0.00000 0.00270 1.11894 D2 3.13331 -0.00305 -0.00485 0.00000 -0.00483 3.12848 D3 -0.99988 0.00190 0.00884 0.00000 0.00884 -0.99104 D4 3.13944 0.00110 -0.00127 0.00000 -0.00129 3.13815 D5 -1.12668 -0.00259 -0.00880 0.00000 -0.00882 -1.13550 D6 1.02332 0.00236 0.00488 0.00000 0.00485 1.02816 D7 -1.01527 0.00047 -0.00017 0.00000 -0.00015 -1.01542 D8 1.00180 -0.00323 -0.00771 0.00000 -0.00769 0.99411 D9 -3.13139 0.00173 0.00598 0.00000 0.00598 -3.12541 D10 1.02244 0.00187 0.00971 0.00000 0.00988 1.03232 D11 -2.11925 0.00179 0.00965 0.00000 0.00982 -2.10943 D12 -1.02336 -0.00215 -0.01025 0.00000 -0.01043 -1.03379 D13 2.11813 -0.00223 -0.01031 0.00000 -0.01049 2.10764 D14 -3.13864 0.00063 0.00174 0.00000 0.00175 -3.13689 D15 0.00285 0.00055 0.00168 0.00000 0.00169 0.00454 D16 3.13686 -0.00121 -0.00277 0.00000 -0.00276 3.13410 D17 -0.00500 -0.00142 -0.00293 0.00000 -0.00292 -0.00792 D18 1.01235 0.00105 0.00374 0.00000 0.00374 1.01609 D19 -2.12951 0.00084 0.00358 0.00000 0.00358 -2.12594 D20 -0.99977 0.00154 0.00363 0.00000 0.00363 -0.99615 D21 2.14155 0.00132 0.00347 0.00000 0.00347 2.14502 D22 0.00216 0.00028 0.00127 0.00000 0.00127 0.00343 D23 3.14148 0.00008 -0.00006 0.00000 -0.00006 3.14142 D24 -3.13953 0.00020 0.00121 0.00000 0.00121 -3.13833 D25 -0.00021 -0.00001 -0.00013 0.00000 -0.00013 -0.00034 D26 -3.13748 0.00050 0.00241 0.00000 0.00241 -3.13508 D27 0.00075 0.00043 0.00044 0.00000 0.00044 0.00119 D28 0.00383 0.00028 0.00225 0.00000 0.00225 0.00608 D29 -3.14112 0.00022 0.00028 0.00000 0.00028 -3.14083 Item Value Threshold Converged? Maximum Force 0.102036 0.000450 NO RMS Force 0.024656 0.000300 NO Maximum Displacement 0.297281 0.001800 NO RMS Displacement 0.080084 0.001200 NO Predicted change in Energy=-6.453044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297569 0.455211 -0.233015 2 1 0 0.048592 1.000594 0.633996 3 1 0 0.044009 0.989705 -1.110656 4 6 0 0.425212 -0.998037 -0.234242 5 1 0 0.001701 -1.724979 0.908823 6 1 0 0.082602 -1.564688 -1.086282 7 6 0 -1.800708 0.372467 -0.226793 8 1 0 -2.384023 1.760861 -0.232727 9 6 0 1.903718 -0.934761 -0.218462 10 1 0 2.432132 -1.866603 -0.211430 11 6 0 2.595128 0.144760 -0.213065 12 1 0 3.730821 0.082812 -0.207183 13 1 0 2.149788 1.116532 -0.218619 14 6 0 -2.666912 -0.646290 -0.217655 15 1 0 -2.345623 -1.671334 -0.209905 16 1 0 -3.733647 -0.513315 -0.214182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081193 0.000000 3 H 1.082872 1.744692 0.000000 4 C 1.623066 2.211381 2.205569 0.000000 5 H 2.479230 2.739795 3.383724 1.419296 0.000000 6 H 2.225440 3.088881 2.554800 1.079096 2.003168 7 C 1.505428 2.134341 2.136627 2.614011 2.989578 8 H 2.461303 2.691993 2.694583 3.937425 4.375601 9 C 2.603440 2.813144 2.821010 1.479944 2.347954 10 H 3.583650 3.823196 3.830174 2.186928 2.679929 11 C 2.909376 2.816879 2.833339 2.452544 3.388277 12 H 4.045649 3.886993 3.902730 3.477933 4.291843 13 H 2.535174 2.270554 2.290441 2.728701 3.736253 14 C 2.612915 3.288084 3.289836 3.112110 3.090957 15 H 2.952499 3.685598 3.688200 2.851569 2.600838 16 H 3.570018 4.161329 4.163342 4.187059 4.084372 6 7 8 9 10 6 H 0.000000 7 C 2.835162 0.000000 8 H 4.227537 1.505964 0.000000 9 C 2.113382 3.928319 5.064712 0.000000 10 H 2.525235 4.788591 6.029452 1.071261 0.000000 11 C 3.161883 4.401751 5.234893 1.281968 2.017957 12 H 4.098362 5.539142 6.340963 2.091384 2.342399 13 H 3.495001 4.019964 4.579388 2.065999 2.996475 14 C 3.026185 1.337258 2.423763 4.579725 5.243038 15 H 2.583735 2.115264 3.432485 4.312716 4.781744 16 H 4.053357 2.126269 2.644561 5.653099 6.312545 11 12 13 14 15 11 C 0.000000 12 H 1.137397 0.000000 13 H 1.068971 1.889014 0.000000 14 C 5.321169 6.439153 5.129146 0.000000 15 H 5.263956 6.324572 5.289706 1.074245 0.000000 16 H 6.362897 7.488237 6.105016 1.074997 1.807661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345602 0.704405 0.000741 2 1 0 -0.019395 1.242734 0.879814 3 1 0 -0.025172 1.271021 -0.864639 4 6 0 0.431309 -0.720232 -0.033331 5 1 0 0.036484 -1.488176 1.093068 6 1 0 0.109464 -1.280012 -0.897918 7 6 0 -1.844561 0.565064 0.005203 8 1 0 -2.479673 1.930317 0.030644 9 6 0 1.906405 -0.601762 -0.016234 10 1 0 2.469489 -1.512992 -0.030270 11 6 0 2.556739 0.502604 0.013473 12 1 0 3.693963 0.483299 0.017874 13 1 0 2.075169 1.456816 0.029882 14 6 0 -2.671838 -0.485498 -0.008589 15 1 0 -2.312226 -1.497647 -0.023995 16 1 0 -3.742814 -0.392851 -0.002039 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5937230 1.6529428 1.4593333 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4101789275 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) = -231.578604603 A.U. after 12 cycles Convg = 0.3380D-08 -V/T = 2.0048 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009898019 -0.041827649 0.003625827 2 1 -0.002688368 0.000510090 0.001654664 3 1 -0.002710397 -0.000052282 -0.001883488 4 6 -0.050903657 -0.016337801 0.068978499 5 1 0.026687462 0.049024660 -0.076082083 6 1 -0.003778706 -0.003224437 0.001536988 7 6 -0.058881006 0.073902003 -0.000542279 8 1 0.036765282 -0.094439452 0.000319405 9 6 -0.015169326 -0.035769424 0.002929893 10 1 -0.003422164 -0.006059332 -0.000461642 11 6 0.069223175 0.036029228 0.000125417 12 1 -0.039156522 0.007170136 -0.000244620 13 1 0.004801616 0.003341375 0.000358332 14 6 0.021582331 0.021656683 -0.000277091 15 1 0.003856104 0.000984660 0.000079063 16 1 0.003896158 0.005091540 -0.000116883 ------------------------------------------------------------------- Cartesian Forces: Max 0.094439452 RMS 0.031588538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101308358 RMS 0.020315104 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 Eigenvalues --- 0.00230 0.00230 0.00230 0.00439 0.00580 Eigenvalues --- 0.00580 0.02560 0.03840 0.03996 0.05225 Eigenvalues --- 0.05225 0.05303 0.05434 0.05530 0.07386 Eigenvalues --- 0.09349 0.09571 0.12866 0.12994 0.13635 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16321 0.21881 0.21941 0.21993 Eigenvalues --- 0.21999 0.30823 0.30939 0.35179 0.35193 Eigenvalues --- 0.35193 0.36361 0.36802 0.36903 0.36906 Eigenvalues --- 0.58177 0.869371000.000001000.000001000.00000 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=-1.19930000D-01. Quartic linear search produced a step of 0.31152. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.05111320 RMS(Int)= 0.02345659 Iteration 2 RMS(Cart)= 0.02263741 RMS(Int)= 0.00004375 Iteration 3 RMS(Cart)= 0.00004153 RMS(Int)= 0.00002342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00072 -0.00121 0.00075 -0.00046 2.04270 R2 2.04633 0.00065 -0.00084 0.00069 -0.00015 2.04618 R3 3.06715 -0.03581 -0.03848 -0.07584 -0.11431 2.95284 R4 2.84485 -0.00761 -0.00187 -0.01018 -0.01205 2.83279 R5 2.68208 -0.09435 -0.05517 -0.25970 -0.31487 2.36722 R6 2.03920 0.00168 -0.00166 0.00184 0.00018 2.03938 R7 2.79669 0.01649 -0.00741 0.02104 0.01363 2.81032 R8 2.84586 -0.10131 -0.05722 -0.29817 -0.35539 2.49047 R9 2.52705 -0.04013 0.03792 -0.00837 0.02955 2.55660 R10 2.02439 0.00358 -0.00123 0.00404 0.00281 2.02720 R11 2.42257 0.05800 -0.07547 0.09260 0.01713 2.43970 R12 2.14937 -0.03949 -0.04406 -0.07685 -0.12091 2.02846 R13 2.02006 0.00104 -0.00079 0.00110 0.00032 2.02038 R14 2.03003 0.00021 0.00036 0.00029 0.00065 2.03068 R15 2.03145 -0.00324 0.00035 -0.00372 -0.00337 2.02808 A1 1.87544 0.00119 0.00153 0.00320 0.00467 1.88011 A2 1.88565 0.00137 -0.00239 0.00450 0.00211 1.88777 A3 1.92207 -0.00195 0.00365 -0.00507 -0.00144 1.92063 A4 1.87640 0.00066 -0.00346 0.00253 -0.00093 1.87546 A5 1.92350 -0.00214 0.00381 -0.00601 -0.00224 1.92126 A6 1.97733 0.00101 -0.00308 0.00134 -0.00174 1.97559 A7 1.90192 -0.00468 -0.00054 -0.00996 -0.01050 1.89142 A8 1.90645 -0.00233 -0.00001 -0.00277 -0.00290 1.90355 A9 1.98952 0.00933 -0.00169 0.01640 0.01468 2.00420 A10 1.84649 -0.00008 -0.00171 -0.00353 -0.00528 1.84121 A11 1.88748 -0.00204 -0.00029 -0.00302 -0.00326 1.88422 A12 1.92630 -0.00093 0.00418 0.00124 0.00538 1.93167 A13 1.91353 0.00773 -0.00900 0.01416 0.00516 1.91869 A14 2.33044 -0.00781 0.01288 -0.01275 0.00013 2.33057 A15 2.03922 0.00009 -0.00388 -0.00141 -0.00529 2.03393 A16 2.04391 -0.01177 0.00601 -0.02172 -0.01572 2.02820 A17 2.18323 0.01146 -0.00406 0.01886 0.01480 2.19803 A18 2.05604 0.00031 -0.00195 0.00286 0.00092 2.05696 A19 2.08597 0.00332 -0.00328 0.00675 0.00347 2.08944 A20 2.14218 0.00416 -0.00034 0.00839 0.00805 2.15023 A21 2.05502 -0.00748 0.00361 -0.01513 -0.01152 2.04350 A22 2.13324 -0.00163 -0.00137 -0.00325 -0.00462 2.12862 A23 2.15143 -0.00481 0.00425 -0.00985 -0.00560 2.14583 A24 1.99851 0.00644 -0.00289 0.01311 0.01022 2.00873 D1 1.11894 0.00022 0.00084 0.00010 0.00091 1.11986 D2 3.12848 -0.00370 -0.00151 -0.01105 -0.01254 3.11594 D3 -0.99104 0.00000 0.00275 0.00025 0.00301 -0.98803 D4 3.13815 0.00264 -0.00040 0.00741 0.00697 -3.13806 D5 -1.13550 -0.00128 -0.00275 -0.00374 -0.00648 -1.14198 D6 1.02816 0.00242 0.00151 0.00755 0.00907 1.03723 D7 -1.01542 0.00105 -0.00005 0.00245 0.00238 -1.01305 D8 0.99411 -0.00287 -0.00239 -0.00870 -0.01107 0.98304 D9 -3.12541 0.00083 0.00186 0.00260 0.00448 -3.12093 D10 1.03232 -0.00060 0.00308 -0.00158 0.00152 1.03384 D11 -2.10943 -0.00068 0.00306 -0.00188 0.00121 -2.10823 D12 -1.03379 0.00046 -0.00325 0.00131 -0.00196 -1.03575 D13 2.10764 0.00038 -0.00327 0.00101 -0.00228 2.10537 D14 -3.13689 0.00046 0.00054 0.00146 0.00201 -3.13488 D15 0.00454 0.00038 0.00053 0.00117 0.00169 0.00623 D16 3.13410 -0.00116 -0.00086 -0.00333 -0.00422 3.12988 D17 -0.00792 -0.00133 -0.00091 -0.00409 -0.00503 -0.01295 D18 1.01609 0.00017 0.00116 0.00081 0.00196 1.01805 D19 -2.12594 0.00000 0.00111 0.00004 0.00115 -2.12479 D20 -0.99615 0.00192 0.00113 0.00607 0.00723 -0.98891 D21 2.14502 0.00174 0.00108 0.00530 0.00642 2.15144 D22 0.00343 0.00013 0.00039 0.00035 0.00074 0.00417 D23 3.14142 0.00009 -0.00002 0.00034 0.00032 -3.14145 D24 -3.13833 0.00005 0.00038 0.00004 0.00041 -3.13792 D25 -0.00034 0.00001 -0.00004 0.00003 -0.00001 -0.00035 D26 -3.13508 0.00012 0.00075 0.00020 0.00095 -3.13413 D27 0.00119 0.00037 0.00014 0.00166 0.00180 0.00299 D28 0.00608 -0.00006 0.00070 -0.00058 0.00012 0.00621 D29 -3.14083 0.00020 0.00009 0.00089 0.00097 -3.13986 Item Value Threshold Converged? Maximum Force 0.101308 0.000450 NO RMS Force 0.020315 0.000300 NO Maximum Displacement 0.332302 0.001800 NO RMS Displacement 0.069850 0.001200 NO Predicted change in Energy=-6.772468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292992 0.448631 -0.228448 2 1 0 0.053808 0.994832 0.637490 3 1 0 0.047661 0.977363 -1.109831 4 6 0 0.395933 -0.953874 -0.227679 5 1 0 0.009890 -1.582796 0.784559 6 1 0 0.039791 -1.522022 -1.073270 7 6 0 -1.790015 0.371037 -0.221314 8 1 0 -2.302884 1.585014 -0.230676 9 6 0 1.882547 -0.919449 -0.206762 10 1 0 2.378322 -1.870684 -0.194573 11 6 0 2.615887 0.143081 -0.203404 12 1 0 3.685348 0.051457 -0.194541 13 1 0 2.212205 1.133034 -0.213062 14 6 0 -2.669758 -0.656678 -0.208241 15 1 0 -2.347026 -1.681592 -0.196555 16 1 0 -3.733496 -0.514425 -0.205089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080951 0.000000 3 H 1.082792 1.747419 0.000000 4 C 1.562574 2.159403 2.151549 0.000000 5 H 2.290113 2.582194 3.185052 1.252676 0.000000 6 H 2.169779 3.043263 2.499665 1.079192 1.859064 7 C 1.499050 2.127521 2.129353 2.556129 2.840581 8 H 2.308904 2.579927 2.582094 3.705344 4.051499 9 C 2.570035 2.778762 2.789307 1.487159 2.220268 10 H 3.537836 3.782443 3.792235 2.184377 2.578963 11 C 2.924990 2.827867 2.848407 2.476307 3.278101 12 H 3.998260 3.843217 3.863654 3.439773 4.139856 13 H 2.597047 2.324051 2.348123 2.766630 3.636093 14 C 2.621285 3.295536 3.296562 3.080124 3.003974 15 H 2.959379 3.690918 3.693053 2.838021 2.554878 16 H 3.572827 4.163108 4.164269 4.152807 4.016685 6 7 8 9 10 6 H 0.000000 7 C 2.767253 0.000000 8 H 3.981427 1.317901 0.000000 9 C 2.123601 3.892720 4.877574 0.000000 10 H 2.522380 4.732975 5.818663 1.072749 0.000000 11 C 3.188340 4.411831 5.125838 1.291034 2.027749 12 H 4.066705 5.484747 6.181587 2.047657 2.324423 13 H 3.536759 4.074122 4.537689 2.078798 3.008365 14 C 2.973003 1.352892 2.271626 4.559882 5.192023 15 H 2.547742 2.127007 3.267082 4.297703 4.729130 16 H 4.000835 2.135749 2.540660 5.630629 6.260500 11 12 13 14 15 11 C 0.000000 12 H 1.073415 0.000000 13 H 1.069140 1.827649 0.000000 14 C 5.345810 6.394452 5.199678 0.000000 15 H 5.287720 6.276384 5.358076 1.074588 0.000000 16 H 6.383336 7.440402 6.169728 1.073213 1.812360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331464 0.697301 -0.004764 2 1 0 0.001911 1.239361 0.869014 3 1 0 -0.006815 1.248547 -0.878359 4 6 0 0.395239 -0.685836 -0.026492 5 1 0 0.028163 -1.340462 0.976462 6 1 0 0.053157 -1.250398 -0.880251 7 6 0 -1.825817 0.579006 0.003168 8 1 0 -2.371432 1.778617 0.013170 9 6 0 1.880407 -0.611401 -0.007027 10 1 0 2.401815 -1.548905 -0.010136 11 6 0 2.584670 0.470464 0.011704 12 1 0 3.656236 0.407774 0.017732 13 1 0 2.154276 1.449128 0.017817 14 6 0 -2.677344 -0.472287 0.001597 15 1 0 -2.326919 -1.488122 -0.002918 16 1 0 -3.744542 -0.359021 0.008354 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1407346 1.6606076 1.4729210 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 215.4362637038 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) = -231.645225087 A.U. after 12 cycles Convg = 0.4463D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008804643 -0.029540363 0.000726303 2 1 -0.002657096 0.003046292 0.001830872 3 1 -0.003182767 0.003143334 -0.001508216 4 6 -0.036298514 -0.025152168 0.059063213 5 1 0.020950938 0.035436620 -0.056776387 6 1 -0.000437718 -0.003002237 -0.002208179 7 6 -0.072822954 0.061088609 -0.000572516 8 1 0.030625103 -0.082080873 0.000568076 9 6 -0.011654552 -0.025082967 -0.000602269 10 1 -0.002286195 -0.004457125 -0.000321229 11 6 0.024963477 0.025487274 -0.000074276 12 1 0.000724397 0.004196705 0.000358636 13 1 0.001437429 0.002707524 -0.000035614 14 6 0.037239605 0.028376848 -0.000245630 15 1 0.002066732 0.000836594 -0.000092842 16 1 0.002527473 0.004995934 -0.000109942 ------------------------------------------------------------------- Cartesian Forces: Max 0.082080873 RMS 0.025978321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087530322 RMS 0.016352477 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.84D-01 RLast= 5.07D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00438 0.00580 Eigenvalues --- 0.00581 0.02550 0.03664 0.04012 0.04304 Eigenvalues --- 0.05225 0.05225 0.05348 0.05469 0.07722 Eigenvalues --- 0.09367 0.09715 0.12851 0.13086 0.14461 Eigenvalues --- 0.15974 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16040 0.20864 0.21879 0.21976 0.22000 Eigenvalues --- 0.26519 0.30708 0.31477 0.35193 0.35193 Eigenvalues --- 0.35281 0.36355 0.36802 0.36905 0.36921 Eigenvalues --- 0.58706 0.858931000.000001000.000001000.00000 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=-3.84904142D-02. Quartic linear search produced a step of 1.12521. Iteration 1 RMS(Cart)= 0.04706919 RMS(Int)= 0.07834003 Iteration 2 RMS(Cart)= 0.03328697 RMS(Int)= 0.04666983 Iteration 3 RMS(Cart)= 0.02622051 RMS(Int)= 0.02074856 Iteration 4 RMS(Cart)= 0.01985043 RMS(Int)= 0.00019108 Iteration 5 RMS(Cart)= 0.00002491 RMS(Int)= 0.00018978 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 0.00215 -0.00052 0.00871 0.00819 2.05090 R2 2.04618 0.00176 -0.00017 0.00692 0.00675 2.05293 R3 2.95284 -0.01024 -0.12863 0.11004 -0.01859 2.93425 R4 2.83279 -0.00032 -0.01356 0.01900 0.00544 2.83824 R5 2.36722 -0.07013 -0.35429 -0.14768 -0.50197 1.86525 R6 2.03938 0.00346 0.00020 0.01253 0.01274 2.05211 R7 2.81032 0.01324 0.01534 0.02369 0.03903 2.84935 R8 2.49047 -0.08753 -0.39989 -0.36889 -0.76878 1.72169 R9 2.55660 -0.05319 0.03324 -0.07077 -0.03753 2.51907 R10 2.02720 0.00289 0.00316 0.00470 0.00786 2.03506 R11 2.43970 0.04207 0.01928 -0.00422 0.01506 2.45476 R12 2.02846 0.00037 -0.13605 0.20062 0.06458 2.09304 R13 2.02038 0.00196 0.00036 0.00641 0.00677 2.02715 R14 2.03068 -0.00018 0.00073 -0.00135 -0.00062 2.03005 R15 2.02808 -0.00184 -0.00379 -0.00115 -0.00494 2.02313 A1 1.88011 0.00022 0.00526 -0.01631 -0.01194 1.86817 A2 1.88777 0.00153 0.00238 0.01389 0.01643 1.90420 A3 1.92063 -0.00338 -0.00162 -0.02493 -0.02696 1.89366 A4 1.87546 0.00201 -0.00105 0.02700 0.02609 1.90156 A5 1.92126 -0.00392 -0.00252 -0.02649 -0.02959 1.89167 A6 1.97559 0.00361 -0.00196 0.02652 0.02459 2.00019 A7 1.89142 -0.00200 -0.01182 0.01756 0.00567 1.89709 A8 1.90355 -0.00008 -0.00326 0.00721 0.00373 1.90727 A9 2.00420 0.00445 0.01651 -0.01142 0.00501 2.00920 A10 1.84121 0.00023 -0.00594 0.01640 0.01040 1.85162 A11 1.88422 -0.00058 -0.00367 0.00918 0.00554 1.88976 A12 1.93167 -0.00237 0.00605 -0.03527 -0.02926 1.90241 A13 1.91869 0.01225 0.00581 0.06341 0.06922 1.98791 A14 2.33057 -0.01521 0.00014 -0.08214 -0.08200 2.24857 A15 2.03393 0.00296 -0.00595 0.01873 0.01278 2.04671 A16 2.02820 -0.00744 -0.01768 -0.00357 -0.02126 2.00694 A17 2.19803 0.00659 0.01665 -0.00142 0.01522 2.21325 A18 2.05696 0.00085 0.00103 0.00500 0.00603 2.06299 A19 2.08944 0.00415 0.00391 0.01832 0.02222 2.11166 A20 2.15023 0.00030 0.00906 -0.02067 -0.01162 2.13861 A21 2.04350 -0.00445 -0.01296 0.00237 -0.01059 2.03291 A22 2.12862 0.00057 -0.00520 0.01394 0.00874 2.13736 A23 2.14583 -0.00564 -0.00630 -0.02686 -0.03316 2.11268 A24 2.00873 0.00508 0.01150 0.01293 0.02442 2.03315 D1 1.11986 -0.00052 0.00103 -0.00731 -0.00628 1.11358 D2 3.11594 -0.00134 -0.01411 0.02509 0.01107 3.12701 D3 -0.98803 -0.00124 0.00339 -0.02448 -0.02105 -1.00909 D4 -3.13806 0.00156 0.00784 -0.00529 0.00242 -3.13565 D5 -1.14198 0.00073 -0.00729 0.02711 0.01976 -1.12222 D6 1.03723 0.00084 0.01021 -0.02246 -0.01236 1.02487 D7 -1.01305 0.00032 0.00267 -0.00296 -0.00027 -1.01332 D8 0.98304 -0.00051 -0.01246 0.02944 0.01707 1.00011 D9 -3.12093 -0.00040 0.00504 -0.02013 -0.01505 -3.13598 D10 1.03384 -0.00203 0.00171 -0.02472 -0.02254 1.01130 D11 -2.10823 -0.00207 0.00136 -0.02422 -0.02239 -2.13062 D12 -1.03575 0.00219 -0.00221 0.02695 0.02423 -1.01153 D13 2.10537 0.00215 -0.00256 0.02745 0.02437 2.12974 D14 -3.13488 -0.00003 0.00226 -0.00666 -0.00437 -3.13925 D15 0.00623 -0.00007 0.00190 -0.00616 -0.00422 0.00201 D16 3.12988 -0.00041 -0.00475 0.01058 0.00578 3.13566 D17 -0.01295 -0.00037 -0.00566 0.01759 0.01185 -0.00110 D18 1.01805 -0.00033 0.00221 -0.01119 -0.00901 1.00904 D19 -2.12479 -0.00029 0.00129 -0.00418 -0.00294 -2.12772 D20 -0.98891 0.00098 0.00814 -0.01718 -0.00892 -0.99784 D21 2.15144 0.00102 0.00723 -0.01016 -0.00285 2.14858 D22 0.00417 -0.00004 0.00083 -0.00277 -0.00193 0.00224 D23 -3.14145 0.00006 0.00036 -0.00020 0.00016 -3.14129 D24 -3.13792 -0.00008 0.00046 -0.00223 -0.00177 -3.13969 D25 -0.00035 0.00002 -0.00001 0.00033 0.00032 -0.00003 D26 -3.13413 -0.00035 0.00107 -0.01795 -0.01690 3.13216 D27 0.00299 -0.00004 0.00203 -0.01446 -0.01246 -0.00947 D28 0.00621 -0.00031 0.00014 -0.01083 -0.01067 -0.00447 D29 -3.13986 -0.00001 0.00109 -0.00735 -0.00623 3.13709 Item Value Threshold Converged? Maximum Force 0.087530 0.000450 NO RMS Force 0.016352 0.000300 NO Maximum Displacement 0.615197 0.001800 NO RMS Displacement 0.105057 0.001200 NO Predicted change in Energy=-8.718595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324163 0.460984 -0.215052 2 1 0 0.010019 1.026888 0.648618 3 1 0 0.008511 1.000550 -1.097314 4 6 0 0.348005 -0.938605 -0.196618 5 1 0 0.039006 -1.427469 0.603253 6 1 0 0.004118 -1.512791 -1.051780 7 6 0 -1.825840 0.433494 -0.214811 8 1 0 -2.210121 1.259466 -0.227638 9 6 0 1.855732 -0.924504 -0.189024 10 1 0 2.319686 -1.896169 -0.170454 11 6 0 2.624341 0.122673 -0.197427 12 1 0 3.727120 0.020796 -0.181589 13 1 0 2.236694 1.122656 -0.219789 14 6 0 -2.642586 -0.619908 -0.198951 15 1 0 -2.279512 -1.630801 -0.181566 16 1 0 -3.705790 -0.494328 -0.201254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085287 0.000000 3 H 1.086366 1.746131 0.000000 4 C 1.552739 2.166061 2.164909 0.000000 5 H 2.089921 2.454947 2.964479 0.987047 0.000000 6 H 2.168795 3.056363 2.513758 1.085932 1.657598 7 C 1.501930 2.113765 2.113104 2.570718 2.758635 8 H 2.048065 2.398111 2.397019 3.372904 3.601190 9 C 2.583060 2.813580 2.818342 1.507813 2.044791 10 H 3.542329 3.814407 3.819893 2.192063 2.453528 11 C 2.967901 2.892762 2.902246 2.511577 3.118971 12 H 4.075264 3.939328 3.953040 3.512705 4.039261 13 H 2.644961 2.391941 2.397866 2.795797 3.465597 14 C 2.558061 3.235216 3.234386 3.007525 2.913181 15 H 2.863578 3.604784 3.605226 2.717205 2.456178 16 H 3.514003 4.104097 4.102878 4.078070 3.942269 6 7 8 9 10 6 H 0.000000 7 C 2.799516 0.000000 8 H 3.642454 0.911079 0.000000 9 C 2.125771 3.924131 4.615450 0.000000 10 H 2.507104 4.755490 5.520910 1.076908 0.000000 11 C 3.204720 4.461056 4.966410 1.299003 2.041878 12 H 4.119450 5.568374 6.065249 2.096602 2.378182 13 H 3.552771 4.120577 4.448926 2.082533 3.020368 14 C 2.920548 1.333034 1.928702 4.508630 5.123846 15 H 2.446663 2.113820 2.891467 4.195135 4.606860 16 H 3.940060 2.096484 2.305105 5.578147 6.186474 11 12 13 14 15 11 C 0.000000 12 H 1.107588 0.000000 13 H 1.072723 1.853894 0.000000 14 C 5.319017 6.401871 5.181152 0.000000 15 H 5.207945 6.229558 5.289528 1.074258 0.000000 16 H 6.360130 7.450764 6.158579 1.070597 1.823795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356850 -0.695107 0.004956 2 1 0 -0.040341 -1.265274 -0.862558 3 1 0 -0.046022 -1.253403 0.883524 4 6 0 0.364381 0.679957 0.000053 5 1 0 0.075181 1.186064 -0.796490 6 1 0 0.038489 1.258815 0.859104 7 6 0 -1.856613 -0.614560 0.000999 8 1 0 -2.269862 -1.426512 0.005874 9 6 0 1.870685 0.612642 -0.003696 10 1 0 2.368720 1.567424 -0.012880 11 6 0 2.601801 -0.461079 -0.002074 12 1 0 3.707532 -0.398112 -0.014157 13 1 0 2.179014 -1.446888 0.010863 14 6 0 -2.635594 0.467145 -0.008153 15 1 0 -2.236993 1.464684 -0.016087 16 1 0 -3.702572 0.379204 -0.009700 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5456929 1.6714309 1.4851356 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 218.2249129872 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) = -231.652084143 A.U. after 13 cycles Convg = 0.5860D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009473960 -0.013332909 -0.003160850 2 1 0.000598474 0.000616389 0.000809044 3 1 0.000126533 0.000922041 0.000156857 4 6 0.019865654 0.047243172 -0.069030105 5 1 -0.029341803 -0.045256778 0.076195043 6 1 0.000919014 0.001914273 -0.003338016 7 6 0.059477813 -0.189697900 0.003041439 8 1 -0.084282326 0.184478191 -0.002882148 9 6 -0.008367226 -0.017242639 -0.001679232 10 1 -0.002131103 -0.001365747 0.000223597 11 6 0.035377474 0.017175636 0.000044476 12 1 -0.022798272 0.003601586 -0.000464017 13 1 0.002352300 0.000666338 0.000110268 14 6 0.022109643 0.008982590 0.000114285 15 1 -0.001595095 0.000496323 -0.000112312 16 1 -0.001785039 0.000799433 -0.000028329 ------------------------------------------------------------------- Cartesian Forces: Max 0.189697900 RMS 0.045670106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.202835046 RMS 0.027604214 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= 7.87D-02 RLast= 9.36D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.812 Quartic linear search produced a step of -0.32067. Iteration 1 RMS(Cart)= 0.02974406 RMS(Int)= 0.00563521 Iteration 2 RMS(Cart)= 0.00536304 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00004059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05090 0.00115 -0.00263 0.00000 -0.00263 2.04827 R2 2.05293 0.00037 -0.00217 0.00000 -0.00217 2.05077 R3 2.93425 -0.00783 0.00596 0.00000 0.00596 2.94021 R4 2.83824 0.00598 -0.00175 0.00000 -0.00175 2.83649 R5 1.86525 0.09335 0.16097 0.00000 0.16097 2.02621 R6 2.05211 0.00133 -0.00408 0.00000 -0.00408 2.04803 R7 2.84935 0.00445 -0.01252 0.00000 -0.01252 2.83684 R8 1.72169 0.20284 0.24653 0.00000 0.24653 1.96822 R9 2.51907 -0.01960 0.01203 0.00000 0.01203 2.53110 R10 2.03506 0.00032 -0.00252 0.00000 -0.00252 2.03254 R11 2.45476 0.02612 -0.00483 0.00000 -0.00483 2.44993 R12 2.09304 -0.02304 -0.02071 0.00000 -0.02071 2.07233 R13 2.02715 -0.00023 -0.00217 0.00000 -0.00217 2.02498 R14 2.03005 -0.00101 0.00020 0.00000 0.00020 2.03025 R15 2.02313 0.00187 0.00159 0.00000 0.00159 2.02472 A1 1.86817 -0.00036 0.00383 0.00000 0.00402 1.87219 A2 1.90420 -0.00016 -0.00527 0.00000 -0.00530 1.89889 A3 1.89366 0.00023 0.00865 0.00000 0.00874 1.90240 A4 1.90156 0.00072 -0.00837 0.00000 -0.00840 1.89316 A5 1.89167 0.00004 0.00949 0.00000 0.00961 1.90128 A6 2.00019 -0.00047 -0.00789 0.00000 -0.00790 1.99229 A7 1.89709 0.00021 -0.00182 0.00000 -0.00180 1.89529 A8 1.90727 -0.00097 -0.00119 0.00000 -0.00118 1.90610 A9 2.00920 -0.00113 -0.00161 0.00000 -0.00159 2.00761 A10 1.85162 0.00128 -0.00334 0.00000 -0.00333 1.84828 A11 1.88976 0.00110 -0.00178 0.00000 -0.00177 1.88799 A12 1.90241 -0.00027 0.00938 0.00000 0.00938 1.91179 A13 1.98791 0.00424 -0.02220 0.00000 -0.02220 1.96571 A14 2.24857 -0.01089 0.02629 0.00000 0.02629 2.27486 A15 2.04671 0.00665 -0.00410 0.00000 -0.00410 2.04261 A16 2.00694 -0.00348 0.00682 0.00000 0.00682 2.01376 A17 2.21325 0.00185 -0.00488 0.00000 -0.00488 2.20837 A18 2.06299 0.00163 -0.00193 0.00000 -0.00193 2.06105 A19 2.11166 0.00044 -0.00713 0.00000 -0.00713 2.10454 A20 2.13861 0.00225 0.00373 0.00000 0.00373 2.14234 A21 2.03291 -0.00269 0.00340 0.00000 0.00340 2.03631 A22 2.13736 0.00220 -0.00280 0.00000 -0.00280 2.13455 A23 2.11268 -0.00169 0.01063 0.00000 0.01063 2.12331 A24 2.03315 -0.00051 -0.00783 0.00000 -0.00783 2.02532 D1 1.11358 -0.00008 0.00201 0.00000 0.00201 1.11558 D2 3.12701 0.00104 -0.00355 0.00000 -0.00356 3.12344 D3 -1.00909 -0.00090 0.00675 0.00000 0.00675 -1.00234 D4 -3.13565 -0.00020 -0.00077 0.00000 -0.00075 -3.13640 D5 -1.12222 0.00091 -0.00634 0.00000 -0.00632 -1.12854 D6 1.02487 -0.00102 0.00396 0.00000 0.00399 1.02886 D7 -1.01332 0.00007 0.00009 0.00000 0.00008 -1.01324 D8 1.00011 0.00119 -0.00547 0.00000 -0.00549 0.99462 D9 -3.13598 -0.00075 0.00483 0.00000 0.00482 -3.13116 D10 1.01130 0.00002 0.00723 0.00000 0.00713 1.01843 D11 -2.13062 0.00006 0.00718 0.00000 0.00708 -2.12354 D12 -1.01153 0.00031 -0.00777 0.00000 -0.00766 -1.01919 D13 2.12974 0.00034 -0.00782 0.00000 -0.00771 2.12203 D14 -3.13925 -0.00034 0.00140 0.00000 0.00139 -3.13786 D15 0.00201 -0.00030 0.00135 0.00000 0.00134 0.00336 D16 3.13566 0.00081 -0.00185 0.00000 -0.00185 3.13381 D17 -0.00110 0.00080 -0.00380 0.00000 -0.00379 -0.00489 D18 1.00904 0.00047 0.00289 0.00000 0.00289 1.01193 D19 -2.12772 0.00046 0.00094 0.00000 0.00095 -2.12677 D20 -0.99784 -0.00149 0.00286 0.00000 0.00285 -0.99499 D21 2.14858 -0.00150 0.00091 0.00000 0.00091 2.14949 D22 0.00224 -0.00010 0.00062 0.00000 0.00062 0.00286 D23 -3.14129 0.00000 -0.00005 0.00000 -0.00005 -3.14134 D24 -3.13969 -0.00007 0.00057 0.00000 0.00057 -3.13912 D25 -0.00003 0.00003 -0.00010 0.00000 -0.00010 -0.00014 D26 3.13216 0.00010 0.00542 0.00000 0.00542 3.13758 D27 -0.00947 0.00008 0.00399 0.00000 0.00400 -0.00547 D28 -0.00447 0.00010 0.00342 0.00000 0.00342 -0.00105 D29 3.13709 0.00008 0.00200 0.00000 0.00199 3.13908 Item Value Threshold Converged? Maximum Force 0.202835 0.000450 NO RMS Force 0.027604 0.000300 NO Maximum Displacement 0.196208 0.001800 NO RMS Displacement 0.033688 0.001200 NO Predicted change in Energy=-4.853669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313763 0.457215 -0.219284 2 1 0 0.024628 1.016614 0.645236 3 1 0 0.021560 0.993250 -1.101285 4 6 0 0.363461 -0.943503 -0.206611 5 1 0 0.029396 -1.476887 0.661475 6 1 0 0.015449 -1.515597 -1.058758 7 6 0 -1.814143 0.413960 -0.216687 8 1 0 -2.242407 1.363294 -0.228910 9 6 0 1.864466 -0.923128 -0.194800 10 1 0 2.338506 -1.888466 -0.178447 11 6 0 2.622024 0.128948 -0.199360 12 1 0 3.714111 0.030150 -0.185832 13 1 0 2.229429 1.125848 -0.217500 14 6 0 -2.651368 -0.631426 -0.201853 15 1 0 -2.301385 -1.647070 -0.186418 16 1 0 -3.714746 -0.500271 -0.202363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083897 0.000000 3 H 1.085220 1.746681 0.000000 4 C 1.555893 2.163911 2.160637 0.000000 5 H 2.152729 2.493559 3.034627 1.072226 0.000000 6 H 2.169120 3.052176 2.509215 1.083771 1.720724 7 C 1.501006 2.118297 2.118466 2.566080 2.783003 8 H 2.130902 2.454336 2.454286 3.480282 3.744396 9 C 2.578881 2.802368 2.809007 1.501190 2.099366 10 H 3.540962 3.804205 3.811057 2.189646 2.491356 11 C 2.954150 2.871892 2.884944 2.500262 3.168826 12 H 4.050589 3.908462 3.924353 3.489310 4.070161 13 H 2.629619 2.370104 2.381878 2.786426 3.519513 14 C 2.578728 3.254927 3.254704 3.030942 2.940516 15 H 2.894777 3.632795 3.633779 2.756233 2.486046 16 H 3.533235 4.123382 4.122942 4.102224 3.964668 6 7 8 9 10 6 H 0.000000 7 C 2.789208 0.000000 8 H 3.751610 1.041535 0.000000 9 C 2.125161 3.914135 4.700563 0.000000 10 H 2.512085 4.748381 5.617940 1.075574 0.000000 11 C 3.199583 4.445347 5.018683 1.296448 2.037346 12 H 4.102613 5.541647 6.104035 2.080866 2.360811 13 H 3.547768 4.105759 4.478150 2.081349 3.016540 14 C 2.937338 1.339402 2.036391 4.525251 5.145827 15 H 2.479109 2.118057 3.011241 4.228295 4.646173 16 H 3.959627 2.109102 2.375155 5.595218 6.210436 11 12 13 14 15 11 C 0.000000 12 H 1.096630 0.000000 13 H 1.071574 1.845491 0.000000 14 C 5.327930 6.399786 5.187527 0.000000 15 H 5.233963 6.244939 5.312092 1.074364 0.000000 16 H 6.367934 7.447787 6.162605 1.071436 1.820162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348489 -0.695973 0.005015 2 1 0 -0.026417 -1.257187 -0.864548 3 1 0 -0.033144 -1.251816 0.882111 4 6 0 0.374291 0.681844 0.008436 5 1 0 0.060081 1.234851 -0.854770 6 1 0 0.043049 1.256189 0.865737 7 6 0 -1.846636 -0.603526 -0.000423 8 1 0 -2.305801 -1.538384 0.000959 9 6 0 1.873848 0.612391 -0.000294 10 1 0 2.379299 1.561786 -0.005538 11 6 0 2.596518 -0.463947 -0.005044 12 1 0 3.691286 -0.400873 -0.015144 13 1 0 2.171428 -1.447574 0.001837 14 6 0 -2.649122 0.468845 -0.006190 15 1 0 -2.266015 1.472574 -0.010265 16 1 0 -3.716224 0.372626 -0.009381 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4226606 1.6678871 1.4812425 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 217.1732930360 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) = -231.685224844 A.U. after 11 cycles Convg = 0.9629D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009616821 -0.019275106 -0.001929100 2 1 -0.000436107 0.001433916 0.001125657 3 1 -0.000950076 0.001676088 -0.000368699 4 6 -0.007522097 0.009355473 -0.003397418 5 1 -0.003854976 -0.004781340 0.009301815 6 1 0.000495160 0.000387725 -0.003090582 7 6 -0.017517323 -0.036072503 0.000473364 8 1 -0.013161206 0.026831129 -0.000380322 9 6 -0.009382750 -0.019550007 -0.001468855 10 1 -0.002164745 -0.002354057 0.000056721 11 6 0.032549063 0.019670249 -0.000028876 12 1 -0.015753085 0.003781818 -0.000166535 13 1 0.002047838 0.001321419 0.000047945 14 6 0.026938058 0.014872270 0.000000436 15 1 -0.000483242 0.000587907 -0.000126095 16 1 -0.000421332 0.002115019 -0.000049456 ------------------------------------------------------------------- Cartesian Forces: Max 0.036072503 RMS 0.011561455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031115425 RMS 0.007319286 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 Eigenvalues --- 0.00230 0.00230 0.00230 0.00436 0.00580 Eigenvalues --- 0.00581 0.02518 0.03773 0.03895 0.05225 Eigenvalues --- 0.05225 0.05311 0.05363 0.07342 0.09568 Eigenvalues --- 0.09748 0.12969 0.13089 0.14392 0.15893 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.20553 0.21820 0.21981 0.22001 0.26374 Eigenvalues --- 0.30616 0.31436 0.35192 0.35193 0.35244 Eigenvalues --- 0.36352 0.36800 0.36905 0.36917 0.54884 Eigenvalues --- 0.65854 0.793301000.000001000.000001000.00000 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=-6.72697033D-03. Quartic linear search produced a step of 0.22835. Iteration 1 RMS(Cart)= 0.03688627 RMS(Int)= 0.00050994 Iteration 2 RMS(Cart)= 0.00065971 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04827 0.00150 -0.00060 0.00519 0.00459 2.05286 R2 2.05077 0.00083 -0.00049 0.00321 0.00272 2.05348 R3 2.94021 -0.00860 0.00136 -0.05134 -0.04998 2.89024 R4 2.83649 0.00440 -0.00040 0.01560 0.01520 2.85169 R5 2.02621 0.01111 0.03676 -0.00482 0.03194 2.05816 R6 2.04803 0.00207 -0.00093 0.00718 0.00625 2.05428 R7 2.83684 0.00732 -0.00286 0.02259 0.01974 2.85657 R8 1.96822 0.02987 0.05629 0.00636 0.06265 2.03087 R9 2.53110 -0.02999 0.00275 -0.04369 -0.04095 2.49016 R10 2.03254 0.00116 -0.00058 0.00329 0.00272 2.03526 R11 2.44993 0.03112 -0.00110 0.06017 0.05907 2.50900 R12 2.07233 -0.01603 -0.00473 -0.07148 -0.07621 1.99613 R13 2.02498 0.00048 -0.00050 0.00206 0.00157 2.02655 R14 2.03025 -0.00072 0.00005 -0.00188 -0.00183 2.02842 R15 2.02472 0.00068 0.00036 0.00135 0.00171 2.02643 A1 1.87219 -0.00021 0.00092 -0.00181 -0.00095 1.87124 A2 1.89889 0.00034 -0.00121 0.00195 0.00076 1.89965 A3 1.90240 -0.00101 0.00200 -0.00844 -0.00646 1.89594 A4 1.89316 0.00114 -0.00192 0.00974 0.00783 1.90099 A5 1.90128 -0.00134 0.00219 -0.00927 -0.00713 1.89415 A6 1.99229 0.00102 -0.00180 0.00739 0.00559 1.99789 A7 1.89529 -0.00053 -0.00041 0.00037 -0.00003 1.89525 A8 1.90610 -0.00066 -0.00027 -0.00607 -0.00640 1.89970 A9 2.00761 0.00057 -0.00036 -0.00316 -0.00357 2.00404 A10 1.84828 0.00097 -0.00076 0.01121 0.01047 1.85875 A11 1.88799 0.00067 -0.00040 0.00906 0.00867 1.89666 A12 1.91179 -0.00094 0.00214 -0.00984 -0.00776 1.90403 A13 1.96571 0.00758 -0.00507 0.03925 0.03418 1.99989 A14 2.27486 -0.01326 0.00600 -0.06446 -0.05846 2.21641 A15 2.04261 0.00568 -0.00094 0.02521 0.02428 2.06689 A16 2.01376 -0.00470 0.00156 -0.01874 -0.01719 1.99656 A17 2.20837 0.00334 -0.00111 0.00959 0.00847 2.21684 A18 2.06105 0.00136 -0.00044 0.00916 0.00872 2.06977 A19 2.10454 0.00163 -0.00163 0.00825 0.00663 2.11117 A20 2.14234 0.00161 0.00085 0.00501 0.00586 2.14820 A21 2.03631 -0.00323 0.00078 -0.01326 -0.01249 2.02382 A22 2.13455 0.00174 -0.00064 0.01079 0.01015 2.14470 A23 2.12331 -0.00294 0.00243 -0.01738 -0.01495 2.10836 A24 2.02532 0.00120 -0.00179 0.00660 0.00481 2.03013 D1 1.11558 -0.00020 0.00046 -0.00326 -0.00280 1.11278 D2 3.12344 0.00031 -0.00081 0.00699 0.00617 3.12961 D3 -1.00234 -0.00104 0.00154 -0.01313 -0.01158 -1.01391 D4 -3.13640 0.00036 -0.00017 0.00097 0.00079 -3.13561 D5 -1.12854 0.00087 -0.00144 0.01122 0.00975 -1.11879 D6 1.02886 -0.00049 0.00091 -0.00890 -0.00799 1.02087 D7 -1.01324 0.00016 0.00002 0.00114 0.00117 -1.01207 D8 0.99462 0.00067 -0.00125 0.01140 0.01014 1.00476 D9 -3.13116 -0.00069 0.00110 -0.00873 -0.00761 -3.13877 D10 1.01843 -0.00065 0.00163 -0.00349 -0.00183 1.01659 D11 -2.12354 -0.00064 0.00162 -0.00333 -0.00168 -2.12522 D12 -1.01919 0.00091 -0.00175 0.00855 0.00676 -1.01242 D13 2.12203 0.00092 -0.00176 0.00872 0.00692 2.12895 D14 -3.13786 -0.00026 0.00032 -0.00217 -0.00185 -3.13971 D15 0.00336 -0.00025 0.00031 -0.00200 -0.00169 0.00167 D16 3.13381 0.00044 -0.00042 0.01340 0.01294 -3.13643 D17 -0.00489 0.00046 -0.00087 0.00666 0.00579 0.00090 D18 1.01193 0.00025 0.00066 0.00825 0.00889 1.02082 D19 -2.12677 0.00026 0.00022 0.00151 0.00174 -2.12503 D20 -0.99499 -0.00076 0.00065 -0.00477 -0.00412 -0.99911 D21 2.14949 -0.00075 0.00021 -0.01151 -0.01126 2.13823 D22 0.00286 -0.00010 0.00014 -0.00140 -0.00126 0.00160 D23 -3.14134 0.00001 -0.00001 0.00013 0.00012 -3.14122 D24 -3.13912 -0.00009 0.00013 -0.00122 -0.00109 -3.14021 D25 -0.00014 0.00002 -0.00002 0.00031 0.00028 0.00015 D26 3.13758 -0.00007 0.00124 0.02485 0.02612 -3.11948 D27 -0.00547 0.00002 0.00091 0.02304 0.02398 0.01851 D28 -0.00105 -0.00004 0.00078 0.01799 0.01875 0.01770 D29 3.13908 0.00005 0.00046 0.01618 0.01661 -3.12749 Item Value Threshold Converged? Maximum Force 0.031115 0.000450 NO RMS Force 0.007319 0.000300 NO Maximum Displacement 0.150500 0.001800 NO RMS Displacement 0.036826 0.001200 NO Predicted change in Energy=-3.983145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315059 0.445054 -0.218169 2 1 0 0.023782 1.004598 0.649126 3 1 0 0.024770 0.981600 -1.099904 4 6 0 0.335804 -0.938850 -0.198305 5 1 0 -0.013013 -1.473961 0.683842 6 1 0 -0.012706 -1.503175 -1.059592 7 6 0 -1.823988 0.426181 -0.220269 8 1 0 -2.283273 1.397655 -0.236060 9 6 0 1.847395 -0.929201 -0.192201 10 1 0 2.298443 -1.907174 -0.183261 11 6 0 2.639979 0.135944 -0.201206 12 1 0 3.690971 0.031140 -0.215704 13 1 0 2.268603 1.141984 -0.197682 14 6 0 -2.603650 -0.636046 -0.205266 15 1 0 -2.221744 -1.639053 -0.187883 16 1 0 -3.671096 -0.533765 -0.208861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086325 0.000000 3 H 1.086657 1.749181 0.000000 4 C 1.529447 2.143008 2.144237 0.000000 5 H 2.141839 2.479075 3.035286 1.089129 0.000000 6 H 2.143596 3.034793 2.485385 1.087077 1.743678 7 C 1.509049 2.122420 2.121356 2.555092 2.776255 8 H 2.186695 2.502109 2.499278 3.510021 3.774451 9 C 2.562315 2.788005 2.792320 1.511634 2.127283 10 H 3.516331 3.787527 3.788779 2.188568 2.506465 11 C 2.971210 2.884806 2.891732 2.542521 3.226991 12 H 4.027357 3.891506 3.889244 3.492611 4.098050 13 H 2.676087 2.403160 2.423740 2.839997 3.581344 14 C 2.531125 3.213269 3.213370 2.955017 2.864265 15 H 2.824866 3.568173 3.570214 2.651687 2.380263 16 H 3.495877 4.093266 4.092642 4.027339 3.881038 6 7 8 9 10 6 H 0.000000 7 C 2.776260 0.000000 8 H 3.774718 1.074688 0.000000 9 C 2.131148 3.913681 4.741160 0.000000 10 H 2.504512 4.737125 5.649496 1.077013 0.000000 11 C 3.234235 4.473433 5.082474 1.327706 2.071545 12 H 4.096766 5.529091 6.128570 2.078841 2.386892 13 H 3.597795 4.154779 4.559212 2.113587 3.049338 14 C 2.862652 1.317735 2.059012 4.460707 5.064263 15 H 2.378695 2.103438 3.037713 4.130594 4.528134 16 H 3.879087 2.081691 2.378482 5.532666 6.125545 11 12 13 14 15 11 C 0.000000 12 H 1.056304 0.000000 13 H 1.072404 1.804835 0.000000 14 C 5.300153 6.329889 5.186549 0.000000 15 H 5.175630 6.144145 5.281806 1.073394 0.000000 16 H 6.346514 7.383712 6.171571 1.072342 1.822834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350186 -0.683766 0.002680 2 1 0 -0.027102 -1.243008 -0.870799 3 1 0 -0.030487 -1.242128 0.878378 4 6 0 0.345196 0.678457 0.002040 5 1 0 0.016468 1.235682 -0.874111 6 1 0 0.012620 1.242868 0.869549 7 6 0 -1.857713 -0.616027 0.001225 8 1 0 -2.348252 -1.572227 0.003514 9 6 0 1.855693 0.619901 -0.000384 10 1 0 2.338190 1.582778 0.004238 11 6 0 2.613348 -0.470400 -0.002921 12 1 0 3.667135 -0.399905 0.015551 13 1 0 2.209607 -1.463751 -0.020163 14 6 0 -2.602529 0.471016 -0.002241 15 1 0 -2.188302 1.461257 -0.005917 16 1 0 -3.672733 0.403346 -0.002631 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3470317 1.6850291 1.4938271 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 217.4482537641 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) = -231.688542033 A.U. after 12 cycles Convg = 0.1827D-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 0.001877625 0.001225182 -0.000453400 2 1 -0.000374261 0.001350371 -0.000436056 3 1 -0.000172541 0.001179423 0.000577190 4 6 -0.002073084 -0.002498851 0.002833572 5 1 0.001581626 -0.000269025 -0.001182384 6 1 0.001979317 -0.000537263 -0.000043050 7 6 -0.003004852 -0.002269115 0.000124361 8 1 -0.000013393 0.001707460 -0.000056997 9 6 0.008413754 0.010902941 -0.000992386 10 1 -0.000030575 0.000330584 -0.000583421 11 6 -0.020655360 -0.010177510 0.000063288 12 1 0.013345981 -0.001551353 0.000816620 13 1 -0.000883951 -0.000325202 -0.000679537 14 6 0.001695132 0.001005597 0.000081947 15 1 -0.000857439 0.000642513 -0.000069965 16 1 -0.000827977 -0.000715751 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.020655360 RMS 0.004479382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014562733 RMS 0.002582685 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 5 6 7 8 Trust test= 8.33D-01 RLast= 1.69D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00232 0.00434 0.00580 Eigenvalues --- 0.00581 0.02513 0.03826 0.03862 0.05225 Eigenvalues --- 0.05225 0.05328 0.05343 0.07479 0.09628 Eigenvalues --- 0.09689 0.13010 0.13053 0.14420 0.15939 Eigenvalues --- 0.15989 0.15999 0.16000 0.16018 0.16079 Eigenvalues --- 0.21505 0.21953 0.21989 0.22615 0.29062 Eigenvalues --- 0.30442 0.31873 0.35191 0.35193 0.35232 Eigenvalues --- 0.36353 0.36790 0.36890 0.36917 0.45393 Eigenvalues --- 0.64799 0.806291000.000001000.000001000.00000 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=-1.20094644D-03. Quartic linear search produced a step of -0.19452. Iteration 1 RMS(Cart)= 0.04791484 RMS(Int)= 0.00371541 Iteration 2 RMS(Cart)= 0.00384231 RMS(Int)= 0.00012966 Iteration 3 RMS(Cart)= 0.00002431 RMS(Int)= 0.00012760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05286 0.00023 -0.00089 0.00163 0.00074 2.05360 R2 2.05348 0.00006 -0.00053 0.00074 0.00021 2.05369 R3 2.89024 0.00445 0.00972 -0.00222 0.00750 2.89774 R4 2.85169 0.00300 -0.00296 0.01021 0.00725 2.85894 R5 2.05816 -0.00133 -0.00621 -0.02999 -0.03620 2.02195 R6 2.05428 -0.00032 -0.00122 0.00084 -0.00038 2.05390 R7 2.85657 0.00018 -0.00384 0.00870 0.00486 2.86144 R8 2.03087 0.00155 -0.01219 0.04119 0.02900 2.05987 R9 2.49016 -0.00076 0.00796 -0.01305 -0.00509 2.48507 R10 2.03526 -0.00032 -0.00053 0.00050 -0.00003 2.03523 R11 2.50900 -0.01456 -0.01149 -0.00787 -0.01936 2.48964 R12 1.99613 0.01342 0.01482 0.02548 0.04030 2.03643 R13 2.02655 0.00000 -0.00030 0.00034 0.00003 2.02658 R14 2.02842 -0.00091 0.00036 -0.00246 -0.00210 2.02632 R15 2.02643 0.00076 -0.00033 0.00175 0.00142 2.02785 A1 1.87124 -0.00054 0.00018 -0.00880 -0.00866 1.86259 A2 1.89965 0.00050 -0.00015 0.00684 0.00670 1.90635 A3 1.89594 -0.00108 0.00126 -0.00812 -0.00691 1.88903 A4 1.90099 0.00027 -0.00152 0.00698 0.00546 1.90646 A5 1.89415 -0.00084 0.00139 -0.00663 -0.00528 1.88887 A6 1.99789 0.00156 -0.00109 0.00851 0.00741 2.00529 A7 1.89525 0.00105 0.00001 0.00887 0.00887 1.90412 A8 1.89970 0.00119 0.00125 0.00485 0.00611 1.90580 A9 2.00404 0.00015 0.00069 0.00241 0.00312 2.00716 A10 1.85875 -0.00005 -0.00204 0.00279 0.00065 1.85940 A11 1.89666 -0.00079 -0.00169 -0.00308 -0.00481 1.89185 A12 1.90403 -0.00157 0.00151 -0.01565 -0.01413 1.88989 A13 1.99989 -0.00128 -0.00665 0.00427 -0.00238 1.99751 A14 2.21641 0.00109 0.01137 -0.01217 -0.00080 2.21561 A15 2.06689 0.00018 -0.00472 0.00790 0.00318 2.07007 A16 1.99656 0.00011 0.00334 -0.00867 -0.00535 1.99121 A17 2.21684 0.00000 -0.00165 0.00601 0.00433 2.22118 A18 2.06977 -0.00012 -0.00170 0.00271 0.00098 2.07075 A19 2.11117 0.00034 -0.00129 0.00446 0.00257 2.11374 A20 2.14820 -0.00112 -0.00114 -0.00126 -0.00299 2.14520 A21 2.02382 0.00078 0.00243 -0.00301 -0.00118 2.02264 A22 2.14470 0.00024 -0.00197 0.00321 0.00124 2.14594 A23 2.10836 0.00068 0.00291 -0.00181 0.00110 2.10946 A24 2.03013 -0.00092 -0.00094 -0.00141 -0.00234 2.02779 D1 1.11278 -0.00035 0.00054 -0.00455 -0.00400 1.10878 D2 3.12961 0.00079 -0.00120 0.00614 0.00497 3.13457 D3 -1.01391 -0.00023 0.00225 -0.00889 -0.00664 -1.02055 D4 -3.13561 -0.00057 -0.00015 -0.00740 -0.00757 3.14000 D5 -1.11879 0.00058 -0.00190 0.00329 0.00140 -1.11739 D6 1.02087 -0.00044 0.00155 -0.01174 -0.01020 1.01067 D7 -1.01207 -0.00038 -0.00023 -0.00496 -0.00520 -1.01727 D8 1.00476 0.00076 -0.00197 0.00573 0.00377 1.00852 D9 -3.13877 -0.00026 0.00148 -0.00930 -0.00783 3.13658 D10 1.01659 -0.00085 0.00036 -0.00802 -0.00764 1.00896 D11 -2.12522 -0.00086 0.00033 -0.00827 -0.00792 -2.13313 D12 -1.01242 0.00082 -0.00132 0.01038 0.00904 -1.00338 D13 2.12895 0.00082 -0.00135 0.01014 0.00876 2.13772 D14 -3.13971 0.00004 0.00036 0.00054 0.00090 -3.13881 D15 0.00167 0.00003 0.00033 0.00029 0.00062 0.00229 D16 -3.13643 0.00004 -0.00252 -0.00447 -0.00697 3.13978 D17 0.00090 0.00016 -0.00113 0.00887 0.00773 0.00863 D18 1.02082 -0.00084 -0.00173 -0.01530 -0.01699 1.00383 D19 -2.12503 -0.00072 -0.00034 -0.00196 -0.00228 -2.12731 D20 -0.99911 0.00051 0.00080 -0.00845 -0.00766 -1.00677 D21 2.13823 0.00062 0.00219 0.00489 0.00704 2.14527 D22 0.00160 -0.00005 0.00024 -0.00088 -0.00063 0.00097 D23 -3.14122 0.00001 -0.00002 0.00037 0.00035 -3.14087 D24 -3.14021 -0.00005 0.00021 -0.00113 -0.00092 -3.14114 D25 0.00015 0.00001 -0.00005 0.00012 0.00006 0.00021 D26 -3.11948 -0.00092 -0.00508 -0.19598 -0.20107 2.96264 D27 0.01851 -0.00065 -0.00466 -0.12931 -0.13401 -0.11550 D28 0.01770 -0.00079 -0.00365 -0.18217 -0.18579 -0.16809 D29 -3.12749 -0.00053 -0.00323 -0.11550 -0.11873 3.03696 Item Value Threshold Converged? Maximum Force 0.014563 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.288797 0.001800 NO RMS Displacement 0.048143 0.001200 NO Predicted change in Energy=-8.746665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320410 0.442308 -0.213210 2 1 0 0.015223 1.005584 0.653407 3 1 0 0.011535 0.991135 -1.090516 4 6 0 0.340498 -0.941334 -0.203035 5 1 0 0.013511 -1.479131 0.662236 6 1 0 -0.001026 -1.506830 -1.066099 7 6 0 -1.833199 0.425526 -0.210006 8 1 0 -2.295346 1.412690 -0.220046 9 6 0 1.854608 -0.927429 -0.213092 10 1 0 2.303252 -1.906489 -0.203982 11 6 0 2.642623 0.128356 -0.220265 12 1 0 3.704315 0.031758 -0.062880 13 1 0 2.273783 1.130056 -0.323432 14 6 0 -2.611867 -0.634119 -0.197207 15 1 0 -2.232164 -1.636863 -0.186455 16 1 0 -3.680116 -0.532285 -0.196816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086717 0.000000 3 H 1.086768 1.743987 0.000000 4 C 1.533418 2.151694 2.151808 0.000000 5 H 2.137718 2.484731 3.028920 1.069972 0.000000 6 H 2.151411 3.044535 2.498117 1.086878 1.728618 7 C 1.512885 2.120994 2.120908 2.567745 2.792644 8 H 2.200468 2.503475 2.501425 3.534034 3.804191 9 C 2.570386 2.805476 2.801371 1.514207 2.111921 10 H 3.521440 3.801363 3.799229 2.187219 2.485132 11 C 2.979628 2.904490 2.902473 2.538565 3.205472 12 H 4.048402 3.882113 3.951337 3.504542 4.053468 13 H 2.686073 2.463900 2.392799 2.835973 3.590017 14 C 2.531744 3.211507 3.212738 2.968312 2.888824 15 H 2.824619 3.569124 3.571818 2.665075 2.405871 16 H 3.498246 4.091877 4.092407 4.041373 3.908628 6 7 8 9 10 6 H 0.000000 7 C 2.797097 0.000000 8 H 3.808321 1.090034 0.000000 9 C 2.122900 3.928156 4.764275 0.000000 10 H 2.492523 4.748532 5.671359 1.076997 0.000000 11 C 3.221514 4.485688 5.102260 1.317460 2.063015 12 H 4.135608 5.553445 6.158539 2.089024 2.395764 13 H 3.560826 4.168517 4.579030 2.102648 3.039036 14 C 2.886709 1.315042 2.071263 4.476123 5.077142 15 H 2.401803 2.100756 3.050392 4.147976 4.543457 16 H 3.903984 2.080548 2.387688 5.548835 6.139152 11 12 13 14 15 11 C 0.000000 12 H 1.077632 0.000000 13 H 1.072422 1.822242 0.000000 14 C 5.309573 6.352605 5.195943 0.000000 15 H 5.184659 6.167767 5.289439 1.072281 0.000000 16 H 6.357203 7.407152 6.182906 1.073092 1.821199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356017 0.681103 -0.001905 2 1 0 0.040698 1.246404 -0.874809 3 1 0 0.042549 1.250337 0.869172 4 6 0 -0.352267 -0.678930 0.001804 5 1 0 -0.043383 -1.236842 -0.857361 6 1 0 -0.031135 -1.246692 0.871186 7 6 0 1.867326 0.612075 -0.003218 8 1 0 2.363277 1.582748 -0.003094 9 6 0 -1.865001 -0.612660 0.009999 10 1 0 -2.347178 -1.575690 0.010735 11 6 0 -2.616095 0.469715 0.005115 12 1 0 -3.680368 0.408161 -0.152443 13 1 0 -2.212965 1.459124 0.098100 14 6 0 2.608949 -0.473894 -0.003928 15 1 0 2.194855 -1.462991 -0.004506 16 1 0 3.680078 -0.409008 -0.004186 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3781009 1.6747560 1.4862639 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 217.1928064603 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) = -231.687085494 A.U. after 13 cycles Convg = 0.2953D-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 0.000811953 0.002210510 -0.000341423 2 1 0.000430616 0.000085464 -0.000125800 3 1 -0.000021312 0.000222728 0.000092566 4 6 0.002565181 0.004485408 -0.015889156 5 1 -0.002060190 -0.006082673 0.010166741 6 1 -0.000921497 0.000047337 -0.000275879 7 6 -0.002990852 0.008314892 -0.000264010 8 1 0.004534828 -0.008206912 0.000107910 9 6 0.000915183 0.000514839 0.000270516 10 1 -0.000187900 -0.000012950 0.005507272 11 6 0.001453207 -0.000233326 0.005141096 12 1 -0.001845163 -0.000435508 -0.008586412 13 1 -0.000583365 0.000462818 0.004116332 14 6 -0.001623436 -0.000502379 0.000092217 15 1 -0.000156202 -0.000164211 -0.000069952 16 1 -0.000321049 -0.000706035 0.000057982 ------------------------------------------------------------------- Cartesian Forces: Max 0.015889156 RMS 0.003966591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011908616 RMS 0.002398782 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 5 6 7 9 8 Trust test=-1.67D+00 RLast= 3.36D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00230 0.00241 0.00432 0.00580 0.00580 Eigenvalues --- 0.01078 0.02520 0.03796 0.03840 0.05215 Eigenvalues --- 0.05225 0.05229 0.05298 0.08943 0.09756 Eigenvalues --- 0.12166 0.13062 0.13381 0.15043 0.15544 Eigenvalues --- 0.15986 0.15999 0.16002 0.16050 0.16092 Eigenvalues --- 0.20045 0.21491 0.21976 0.22053 0.23565 Eigenvalues --- 0.30097 0.30875 0.35181 0.35194 0.35211 Eigenvalues --- 0.36353 0.36763 0.36874 0.36913 0.48172 Eigenvalues --- 0.54007 0.777891000.000001000.000001000.00000 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=-2.30752361D-03. Quartic linear search produced a step of -0.73720. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.04977717 RMS(Int)= 0.01328479 Iteration 2 RMS(Cart)= 0.01446445 RMS(Int)= 0.00067981 Iteration 3 RMS(Cart)= 0.00052257 RMS(Int)= 0.00044402 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00044402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00008 -0.00055 0.00078 0.00023 2.05383 R2 2.05369 0.00003 -0.00015 0.00009 -0.00006 2.05363 R3 2.89774 0.00085 -0.00553 0.01900 0.01347 2.91121 R4 2.85894 0.00057 -0.00534 0.01037 0.00503 2.86396 R5 2.02195 0.01191 0.02669 -0.02308 0.00360 2.02556 R6 2.05390 0.00048 0.00028 -0.00088 -0.00061 2.05329 R7 2.86144 -0.00029 -0.00358 0.00546 0.00188 2.86332 R8 2.05987 -0.00936 -0.02138 0.02027 -0.00111 2.05876 R9 2.48507 0.00235 0.00375 -0.00457 -0.00082 2.48425 R10 2.03523 -0.00002 0.00002 -0.00033 -0.00031 2.03492 R11 2.48964 -0.00075 0.01427 -0.03401 -0.01974 2.46990 R12 2.03643 -0.00303 -0.02971 0.06712 0.03741 2.07384 R13 2.02658 0.00024 -0.00003 0.00003 0.00000 2.02659 R14 2.02632 0.00010 0.00155 -0.00305 -0.00150 2.02481 R15 2.02785 0.00025 -0.00105 0.00222 0.00118 2.02903 A1 1.86259 -0.00025 0.00638 -0.01344 -0.00704 1.85555 A2 1.90635 0.00000 -0.00494 0.00988 0.00493 1.91128 A3 1.88903 0.00049 0.00509 -0.00953 -0.00443 1.88460 A4 1.90646 0.00041 -0.00403 0.00813 0.00410 1.91055 A5 1.88887 0.00018 0.00390 -0.00728 -0.00337 1.88550 A6 2.00529 -0.00080 -0.00546 0.01016 0.00471 2.01000 A7 1.90412 0.00137 -0.00654 0.01448 0.00795 1.91207 A8 1.90580 -0.00038 -0.00450 0.01002 0.00551 1.91131 A9 2.00716 -0.00132 -0.00230 0.00353 0.00124 2.00840 A10 1.85940 0.00002 -0.00048 0.00106 0.00058 1.85998 A11 1.89185 -0.00109 0.00354 -0.01122 -0.00766 1.88420 A12 1.88989 0.00149 0.01042 -0.01834 -0.00792 1.88197 A13 1.99751 -0.00123 0.00175 -0.00802 -0.00627 1.99124 A14 2.21561 0.00117 0.00059 0.00494 0.00553 2.22113 A15 2.07007 0.00006 -0.00235 0.00308 0.00074 2.07081 A16 1.99121 0.00017 0.00395 -0.00659 -0.00262 1.98859 A17 2.22118 -0.00071 -0.00320 0.00521 0.00204 2.22322 A18 2.07075 0.00054 -0.00072 0.00128 0.00058 2.07133 A19 2.11374 0.00042 -0.00189 0.00612 0.00211 2.11585 A20 2.14520 -0.00027 0.00221 -0.00322 -0.00313 2.14208 A21 2.02264 0.00004 0.00087 0.00162 0.00038 2.02301 A22 2.14594 -0.00022 -0.00091 0.00081 -0.00010 2.14584 A23 2.10946 0.00085 -0.00081 0.00407 0.00326 2.11272 A24 2.02779 -0.00063 0.00173 -0.00488 -0.00316 2.02463 D1 1.10878 -0.00052 0.00295 -0.00302 -0.00008 1.10871 D2 3.13457 0.00006 -0.00366 0.01189 0.00823 -3.14038 D3 -1.02055 0.00079 0.00489 -0.00193 0.00297 -1.01758 D4 3.14000 -0.00058 0.00558 -0.00900 -0.00343 3.13658 D5 -1.11739 0.00000 -0.00103 0.00590 0.00488 -1.11251 D6 1.01067 0.00072 0.00752 -0.00791 -0.00038 1.01028 D7 -1.01727 -0.00059 0.00383 -0.00520 -0.00138 -1.01865 D8 1.00852 -0.00001 -0.00278 0.00970 0.00692 1.01545 D9 3.13658 0.00072 0.00577 -0.00412 0.00166 3.13825 D10 1.00896 0.00005 0.00563 -0.01194 -0.00632 1.00263 D11 -2.13313 0.00009 0.00584 -0.01202 -0.00620 -2.13933 D12 -1.00338 -0.00001 -0.00666 0.01257 0.00592 -0.99746 D13 2.13772 0.00003 -0.00646 0.01250 0.00604 2.14376 D14 -3.13881 -0.00014 -0.00066 0.00060 -0.00006 -3.13887 D15 0.00229 -0.00009 -0.00046 0.00052 0.00006 0.00235 D16 3.13978 0.00034 0.00514 -0.00225 0.00289 -3.14052 D17 0.00863 0.00014 -0.00570 0.00860 0.00291 0.01154 D18 1.00383 0.00031 0.01252 -0.01497 -0.00246 1.00138 D19 -2.12731 0.00011 0.00168 -0.00412 -0.00243 -2.12974 D20 -1.00677 0.00007 0.00565 -0.00078 0.00487 -1.00191 D21 2.14527 -0.00013 -0.00519 0.01007 0.00489 2.15016 D22 0.00097 -0.00009 0.00047 -0.00126 -0.00079 0.00018 D23 -3.14087 -0.00007 -0.00026 0.00018 -0.00008 -3.14095 D24 -3.14114 -0.00004 0.00068 -0.00134 -0.00066 3.14139 D25 0.00021 -0.00002 -0.00005 0.00010 0.00005 0.00026 D26 2.96264 0.00730 0.14823 0.12051 0.26869 -3.05186 D27 -0.11550 0.00365 0.09879 0.03143 0.13030 0.01480 D28 -0.16809 0.00709 0.13696 0.13184 0.26873 0.10064 D29 3.03696 0.00345 0.08753 0.04276 0.13034 -3.11589 Item Value Threshold Converged? Maximum Force 0.011909 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.387602 0.001800 NO RMS Displacement 0.060929 0.001200 NO Predicted change in Energy=-1.289072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324437 0.442527 -0.213262 2 1 0 -0.000648 1.017169 0.650551 3 1 0 0.010724 0.992288 -1.088719 4 6 0 0.346627 -0.943977 -0.189735 5 1 0 0.020838 -1.485568 0.675982 6 1 0 0.023891 -1.518045 -1.053965 7 6 0 -1.839853 0.424951 -0.222141 8 1 0 -2.295929 1.414150 -0.241494 9 6 0 1.861691 -0.924049 -0.185483 10 1 0 2.311478 -1.902325 -0.170009 11 6 0 2.641475 0.124867 -0.187416 12 1 0 3.731242 0.023546 -0.267990 13 1 0 2.263493 1.128436 -0.179132 14 6 0 -2.623691 -0.630340 -0.209572 15 1 0 -2.249335 -1.634124 -0.190680 16 1 0 -3.692346 -0.526574 -0.218332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086841 0.000000 3 H 1.086736 1.739485 0.000000 4 C 1.540544 2.161660 2.161048 0.000000 5 H 2.151167 2.502958 3.042045 1.071878 0.000000 6 H 2.161471 3.055042 2.510608 1.086557 1.730254 7 C 1.515545 2.120139 2.120723 2.579866 2.814050 8 H 2.198097 2.494325 2.493272 3.542111 3.823289 9 C 2.578267 2.817017 2.813230 1.515201 2.108593 10 H 3.528208 3.813488 3.810024 2.186197 2.477179 11 C 2.982986 2.911907 2.913009 2.531553 3.194791 12 H 4.077630 3.969635 3.931197 3.521057 4.115288 13 H 2.677501 2.413935 2.433281 2.823010 3.548765 14 C 2.537249 3.214725 3.216514 2.986897 2.917046 15 H 2.831647 3.576816 3.579438 2.686135 2.434514 16 H 3.504568 4.094720 4.096003 4.060584 3.937918 6 7 8 9 10 6 H 0.000000 7 C 2.817926 0.000000 8 H 3.826152 1.089447 0.000000 9 C 2.117688 3.939870 4.770338 0.000000 10 H 2.482359 4.759462 5.677352 1.076834 0.000000 11 C 3.209643 4.491498 5.103248 1.307016 2.053949 12 H 4.091297 5.585725 6.185570 2.097608 2.394641 13 H 3.575613 4.163435 4.568791 2.091454 3.031155 14 C 2.917312 1.314610 2.070842 4.495053 5.096608 15 H 2.434397 2.099631 3.049053 4.171902 4.568739 16 H 3.935951 2.082580 2.391009 5.568338 6.159620 11 12 13 14 15 11 C 0.000000 12 H 1.097429 0.000000 13 H 1.072423 1.839284 0.000000 14 C 5.319098 6.388752 5.194111 0.000000 15 H 5.197507 6.206540 5.291265 1.071486 0.000000 16 H 6.367308 7.444108 6.181634 1.073716 1.819261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360018 0.680629 0.000488 2 1 0 0.053091 1.256074 -0.868927 3 1 0 0.049057 1.252722 0.870550 4 6 0 -0.360739 -0.680904 -0.003113 5 1 0 -0.058803 -1.244375 -0.863495 6 1 0 -0.054842 -1.255732 0.866717 7 6 0 1.873839 0.608411 0.003082 8 1 0 2.365395 1.580646 0.008317 9 6 0 -1.874101 -0.606293 -0.001111 10 1 0 -2.358961 -1.567792 -0.002628 11 6 0 -2.615513 0.470063 -0.008729 12 1 0 -3.707833 0.409173 0.077758 13 1 0 -2.201610 1.459143 -0.030972 14 6 0 2.619022 -0.474590 0.000127 15 1 0 2.208606 -1.464346 -0.004818 16 1 0 3.690754 -0.409410 0.003027 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4027631 1.6651763 1.4788551 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 216.9059869067 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) = -231.687816431 A.U. after 11 cycles Convg = 0.5118D-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 0.000489769 -0.000264901 -0.000182154 2 1 0.000522522 -0.000838401 0.000430688 3 1 0.000513400 -0.000781638 -0.000362672 4 6 0.002358082 0.006059397 -0.005550140 5 1 -0.004576212 -0.004709922 0.008743668 6 1 -0.000425552 0.000833338 -0.000604804 7 6 -0.001436428 0.008542855 -0.000190139 8 1 0.004031577 -0.007902160 0.000171059 9 6 -0.006437363 -0.009997959 0.001979433 10 1 -0.000416137 -0.000429616 -0.002614263 11 6 0.022061629 0.009281237 -0.007429258 12 1 -0.016206795 0.001634448 0.005954271 13 1 0.000784915 0.000551169 -0.000376743 14 6 -0.001878430 -0.000884617 -0.000028635 15 1 0.000420091 -0.000816588 0.000028125 16 1 0.000194933 -0.000276642 0.000031565 ------------------------------------------------------------------- Cartesian Forces: Max 0.022061629 RMS 0.005473220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016681711 RMS 0.003285406 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 5 6 7 9 10 8 Trust test=-5.63D-01 RLast= 1.62D-01 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.63832. Iteration 1 RMS(Cart)= 0.01665209 RMS(Int)= 0.00026804 Iteration 2 RMS(Cart)= 0.00028747 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05383 0.00005 -0.00062 0.00000 -0.00062 2.05321 R2 2.05363 0.00006 -0.00010 0.00000 -0.00010 2.05354 R3 2.91121 -0.00414 -0.01339 0.00000 -0.01339 2.89782 R4 2.86396 -0.00132 -0.00784 0.00000 -0.00784 2.85613 R5 2.02556 0.01083 0.02081 0.00000 0.02081 2.04636 R6 2.05329 0.00017 0.00063 0.00000 0.00063 2.05392 R7 2.86332 -0.00021 -0.00430 0.00000 -0.00430 2.85901 R8 2.05876 -0.00887 -0.01780 0.00000 -0.01780 2.04095 R9 2.48425 0.00234 0.00377 0.00000 0.00377 2.48802 R10 2.03492 0.00018 0.00022 0.00000 0.00022 2.03514 R11 2.46990 0.01317 0.02496 0.00000 0.02496 2.49486 R12 2.07384 -0.01668 -0.04961 0.00000 -0.04961 2.02423 R13 2.02659 0.00024 -0.00002 0.00000 -0.00002 2.02656 R14 2.02481 0.00091 0.00230 0.00000 0.00230 2.02712 R15 2.02903 -0.00022 -0.00166 0.00000 -0.00166 2.02737 A1 1.85555 0.00018 0.01002 0.00000 0.01005 1.86560 A2 1.91128 -0.00014 -0.00743 0.00000 -0.00743 1.90385 A3 1.88460 0.00123 0.00724 0.00000 0.00727 1.89187 A4 1.91055 -0.00006 -0.00610 0.00000 -0.00611 1.90445 A5 1.88550 0.00120 0.00552 0.00000 0.00555 1.89105 A6 2.01000 -0.00220 -0.00773 0.00000 -0.00772 2.00227 A7 1.91207 -0.00054 -0.01074 0.00000 -0.01073 1.90134 A8 1.91131 -0.00019 -0.00742 0.00000 -0.00741 1.90391 A9 2.00840 -0.00182 -0.00278 0.00000 -0.00279 2.00561 A10 1.85998 0.00014 -0.00078 0.00000 -0.00071 1.85927 A11 1.88420 0.00175 0.00796 0.00000 0.00798 1.89217 A12 1.88197 0.00082 0.01408 0.00000 0.01409 1.89606 A13 1.99124 -0.00010 0.00552 0.00000 0.00552 1.99676 A14 2.22113 -0.00053 -0.00302 0.00000 -0.00302 2.21812 A15 2.07081 0.00063 -0.00250 0.00000 -0.00250 2.06831 A16 1.98859 -0.00007 0.00509 0.00000 0.00510 1.99369 A17 2.22322 -0.00103 -0.00407 0.00000 -0.00406 2.21915 A18 2.07133 0.00110 -0.00100 0.00000 -0.00099 2.07034 A19 2.11585 -0.00009 -0.00299 0.00000 -0.00283 2.11302 A20 2.14208 0.00111 0.00391 0.00000 0.00406 2.14614 A21 2.02301 -0.00078 0.00051 0.00000 0.00067 2.02368 A22 2.14584 -0.00032 -0.00073 0.00000 -0.00073 2.14511 A23 2.11272 0.00042 -0.00278 0.00000 -0.00278 2.10993 A24 2.02463 -0.00010 0.00351 0.00000 0.00351 2.02814 D1 1.10871 0.00022 0.00260 0.00000 0.00260 1.11131 D2 -3.14038 -0.00002 -0.00842 0.00000 -0.00844 3.13436 D3 -1.01758 -0.00037 0.00234 0.00000 0.00234 -1.01524 D4 3.13658 0.00032 0.00702 0.00000 0.00703 -3.13958 D5 -1.11251 0.00008 -0.00400 0.00000 -0.00401 -1.11652 D6 1.01028 -0.00027 0.00676 0.00000 0.00677 1.01706 D7 -1.01865 0.00028 0.00420 0.00000 0.00421 -1.01444 D8 1.01545 0.00004 -0.00682 0.00000 -0.00684 1.00861 D9 3.13825 -0.00031 0.00394 0.00000 0.00394 -3.14099 D10 1.00263 0.00072 0.00891 0.00000 0.00889 1.01152 D11 -2.13933 0.00074 0.00901 0.00000 0.00899 -2.13034 D12 -0.99746 -0.00071 -0.00955 0.00000 -0.00953 -1.00699 D13 2.14376 -0.00070 -0.00945 0.00000 -0.00943 2.13433 D14 -3.13887 -0.00003 -0.00053 0.00000 -0.00053 -3.13940 D15 0.00235 -0.00002 -0.00043 0.00000 -0.00043 0.00192 D16 -3.14052 0.00008 0.00261 0.00000 0.00261 -3.13791 D17 0.01154 -0.00007 -0.00679 0.00000 -0.00678 0.00476 D18 1.00138 0.00069 0.01241 0.00000 0.01238 1.01376 D19 -2.12974 0.00054 0.00301 0.00000 0.00299 -2.12676 D20 -1.00191 -0.00077 0.00179 0.00000 0.00180 -1.00010 D21 2.15016 -0.00093 -0.00762 0.00000 -0.00759 2.14257 D22 0.00018 0.00000 0.00091 0.00000 0.00091 0.00109 D23 -3.14095 -0.00003 -0.00018 0.00000 -0.00018 -3.14112 D24 3.14139 0.00002 0.00101 0.00000 0.00101 -3.14079 D25 0.00026 -0.00001 -0.00007 0.00000 -0.00007 0.00019 D26 -3.05186 -0.00414 -0.04316 0.00000 -0.04316 -3.09502 D27 0.01480 -0.00022 0.00237 0.00000 0.00238 0.01717 D28 0.10064 -0.00430 -0.05294 0.00000 -0.05295 0.04769 D29 -3.11589 -0.00037 -0.00741 0.00000 -0.00742 -3.12330 Item Value Threshold Converged? Maximum Force 0.016682 0.000450 NO RMS Force 0.003285 0.000300 NO Maximum Displacement 0.064269 0.001800 NO RMS Displacement 0.016659 0.001200 NO Predicted change in Energy=-3.312107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318495 0.444163 -0.216452 2 1 0 0.014895 1.009207 0.649622 3 1 0 0.019705 0.985501 -1.095918 4 6 0 0.339689 -0.940700 -0.195244 5 1 0 -0.000798 -1.478278 0.680956 6 1 0 0.000515 -1.508634 -1.057647 7 6 0 -1.829774 0.425737 -0.221049 8 1 0 -2.287948 1.403612 -0.238157 9 6 0 1.852544 -0.927288 -0.189752 10 1 0 2.303173 -1.905359 -0.178443 11 6 0 2.640467 0.132016 -0.196123 12 1 0 3.705931 0.028206 -0.233980 13 1 0 2.266829 1.137218 -0.190877 14 6 0 -2.610938 -0.633994 -0.206932 15 1 0 -2.231750 -1.637282 -0.188969 16 1 0 -3.678826 -0.531191 -0.212432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086512 0.000000 3 H 1.086685 1.745708 0.000000 4 C 1.533460 2.149750 2.150314 0.000000 5 H 2.145240 2.487732 3.037747 1.082890 0.000000 6 H 2.150068 3.042121 2.494502 1.086889 1.738869 7 C 1.511398 2.121628 2.121155 2.564056 2.789989 8 H 2.190835 2.499358 2.497165 3.521664 3.792244 9 C 2.568074 2.798485 2.799857 1.512924 2.120519 10 H 3.520631 3.796920 3.796453 2.187720 2.495846 11 C 2.975451 2.894543 2.899390 2.538562 3.215369 12 H 4.045903 3.920059 3.904819 3.503122 4.104442 13 H 2.676729 2.407080 2.427279 2.834012 3.569740 14 C 2.533340 3.213844 3.214552 2.966548 2.883400 15 H 2.827316 3.571352 3.573597 2.664126 2.399833 16 H 3.499022 4.093841 4.093902 4.039364 3.901667 6 7 8 9 10 6 H 0.000000 7 C 2.791351 0.000000 8 H 3.793389 1.080026 0.000000 9 C 2.126316 3.923152 4.751748 0.000000 10 H 2.496523 4.745215 5.659615 1.076948 0.000000 11 C 3.225415 4.479949 5.089990 1.320223 2.065182 12 H 4.095169 5.549975 6.149662 2.085657 2.389453 13 H 3.589986 4.158036 4.562805 2.105663 3.042819 14 C 2.882429 1.316604 2.063283 4.473141 5.075990 15 H 2.398783 2.102061 3.041811 4.145546 4.542852 16 H 3.899658 2.082013 2.382995 5.545581 6.137899 11 12 13 14 15 11 C 0.000000 12 H 1.071178 0.000000 13 H 1.072411 1.817356 0.000000 14 C 5.306991 6.351542 5.189418 0.000000 15 H 5.183529 6.167003 5.285363 1.072704 0.000000 16 H 6.354021 7.405945 6.175343 1.072839 1.821543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353762 0.682646 0.001920 2 1 0 0.036468 1.247815 -0.870099 3 1 0 0.037201 1.245979 0.875608 4 6 0 -0.350808 -0.679367 0.000197 5 1 0 -0.031821 -1.238979 -0.870281 6 1 0 -0.027843 -1.247665 0.868562 7 6 0 1.863568 0.613275 0.001896 8 1 0 2.354507 1.575265 0.005266 9 6 0 -1.862360 -0.614965 -0.000607 10 1 0 -2.345744 -1.577333 0.001799 11 6 0 -2.614095 0.470329 -0.004993 12 1 0 -3.682309 0.403021 0.037583 13 1 0 -2.206803 1.462203 -0.024046 14 6 0 2.608506 -0.472314 -0.001436 15 1 0 2.195647 -1.462376 -0.005596 16 1 0 3.679265 -0.405555 -0.000654 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3670837 1.6778049 1.4883754 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 217.2475020838 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) = -231.688899531 A.U. after 10 cycles Convg = 0.8577D-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 0.001378098 0.000649485 -0.000355205 2 1 -0.000054814 0.000551945 -0.000131359 3 1 0.000069337 0.000465731 0.000244457 4 6 -0.000498759 0.000526071 -0.000080303 5 1 -0.000636107 -0.001755997 0.002286325 6 1 0.001110213 -0.000028203 -0.000236289 7 6 -0.002489349 0.001717966 0.000012157 8 1 0.001515815 -0.001856461 0.000020456 9 6 0.003250601 0.003676981 0.000091895 10 1 -0.000169190 0.000064398 -0.001310993 11 6 -0.004486629 -0.003622863 -0.002327420 12 1 0.001724672 -0.000247435 0.002326516 13 1 -0.000289932 -0.000022529 -0.000560305 14 6 0.000418828 0.000323712 0.000045178 15 1 -0.000385881 0.000115290 -0.000035548 16 1 -0.000456901 -0.000558091 0.000010438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486629 RMS 0.001463546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004942170 RMS 0.000936351 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 5 6 7 9 10 8 11 Eigenvalues --- 0.00230 0.00238 0.00435 0.00580 0.00580 Eigenvalues --- 0.02518 0.03375 0.03819 0.03989 0.05123 Eigenvalues --- 0.05225 0.05226 0.05309 0.07993 0.09726 Eigenvalues --- 0.11817 0.13047 0.13346 0.15027 0.15864 Eigenvalues --- 0.15991 0.16000 0.16004 0.16077 0.16424 Eigenvalues --- 0.21844 0.21951 0.22116 0.22776 0.29546 Eigenvalues --- 0.30831 0.35140 0.35191 0.35203 0.36352 Eigenvalues --- 0.36460 0.36750 0.36901 0.37311 0.43444 Eigenvalues --- 0.62154 0.771201000.000001000.000001000.00000 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=-6.71133484D-04. Quartic linear search produced a step of -0.00032. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.01155225 RMS(Int)= 0.00040999 Iteration 2 RMS(Cart)= 0.00031705 RMS(Int)= 0.00026737 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05321 0.00017 0.00000 0.00079 0.00079 2.05400 R2 2.05354 0.00006 0.00000 0.00028 0.00028 2.05382 R3 2.89782 0.00128 0.00000 0.00218 0.00218 2.90000 R4 2.85613 0.00140 0.00000 0.00617 0.00617 2.86230 R5 2.04636 0.00292 0.00000 0.02453 0.02453 2.07089 R6 2.05392 -0.00014 0.00000 0.00017 0.00017 2.05409 R7 2.85901 0.00002 0.00000 0.00368 0.00368 2.86270 R8 2.04095 -0.00232 0.00000 -0.00580 -0.00581 2.03515 R9 2.48802 0.00035 0.00000 -0.00450 -0.00450 2.48352 R10 2.03514 -0.00014 0.00000 0.00002 0.00002 2.03516 R11 2.49486 -0.00494 0.00000 -0.00778 -0.00777 2.48709 R12 2.02423 0.00166 -0.00001 0.01017 0.01016 2.03439 R13 2.02656 0.00008 0.00000 0.00023 0.00023 2.02679 R14 2.02712 -0.00024 0.00000 -0.00131 -0.00131 2.02581 R15 2.02737 0.00040 0.00000 0.00130 0.00130 2.02867 A1 1.86560 -0.00029 0.00000 -0.00586 -0.00587 1.85973 A2 1.90385 0.00028 0.00000 0.00400 0.00400 1.90785 A3 1.89187 -0.00024 0.00000 -0.00383 -0.00385 1.88802 A4 1.90445 0.00017 0.00000 0.00413 0.00413 1.90857 A5 1.89105 -0.00010 0.00000 -0.00271 -0.00273 1.88832 A6 2.00227 0.00014 0.00000 0.00349 0.00349 2.00576 A7 1.90134 0.00047 0.00000 0.00706 0.00705 1.90839 A8 1.90391 0.00069 0.00000 0.00330 0.00328 1.90718 A9 2.00561 -0.00055 0.00000 -0.00076 -0.00075 2.00485 A10 1.85927 0.00000 0.00000 0.00268 0.00264 1.86191 A11 1.89217 0.00012 0.00000 -0.00302 -0.00302 1.88915 A12 1.89606 -0.00071 0.00000 -0.00903 -0.00903 1.88703 A13 1.99676 -0.00083 0.00000 -0.00195 -0.00195 1.99481 A14 2.21812 0.00047 0.00000 -0.00237 -0.00237 2.21575 A15 2.06831 0.00036 0.00000 0.00432 0.00432 2.07263 A16 1.99369 0.00006 0.00000 -0.00425 -0.00425 1.98944 A17 2.21915 -0.00038 0.00000 0.00197 0.00196 2.22112 A18 2.07034 0.00032 0.00000 0.00229 0.00229 2.07263 A19 2.11302 0.00014 0.00000 0.00328 0.00201 2.11502 A20 2.14614 -0.00033 0.00000 -0.00046 -0.00173 2.14441 A21 2.02368 0.00023 0.00000 -0.00052 -0.00179 2.02189 A22 2.14511 0.00003 0.00000 0.00099 0.00099 2.14611 A23 2.10993 0.00059 0.00000 0.00173 0.00173 2.11167 A24 2.02814 -0.00062 0.00000 -0.00273 -0.00273 2.02541 D1 1.11131 -0.00014 0.00000 -0.00133 -0.00133 1.10998 D2 3.13436 0.00049 0.00000 0.00757 0.00759 -3.14124 D3 -1.01524 -0.00028 0.00000 -0.00223 -0.00223 -1.01748 D4 -3.13958 -0.00024 0.00000 -0.00379 -0.00380 3.13980 D5 -1.11652 0.00040 0.00000 0.00511 0.00511 -1.11141 D6 1.01706 -0.00038 0.00000 -0.00470 -0.00471 1.01235 D7 -1.01444 -0.00014 0.00000 -0.00178 -0.00179 -1.01623 D8 1.00861 0.00050 0.00000 0.00712 0.00713 1.01574 D9 -3.14099 -0.00028 0.00000 -0.00269 -0.00269 3.13950 D10 1.01152 -0.00027 0.00000 -0.00492 -0.00491 1.00661 D11 -2.13034 -0.00027 0.00000 -0.00476 -0.00475 -2.13509 D12 -1.00699 0.00025 0.00000 0.00543 0.00542 -1.00157 D13 2.13433 0.00026 0.00000 0.00560 0.00558 2.13991 D14 -3.13940 0.00001 0.00000 -0.00025 -0.00025 -3.13965 D15 0.00192 0.00001 0.00000 -0.00009 -0.00009 0.00183 D16 -3.13791 0.00005 0.00000 0.00146 0.00145 -3.13646 D17 0.00476 0.00008 0.00000 0.00214 0.00213 0.00689 D18 1.01376 -0.00028 0.00000 -0.00489 -0.00488 1.00887 D19 -2.12676 -0.00025 0.00000 -0.00422 -0.00421 -2.13096 D20 -1.00010 0.00003 0.00000 -0.00168 -0.00167 -1.00178 D21 2.14257 0.00006 0.00000 -0.00100 -0.00100 2.14157 D22 0.00109 -0.00003 0.00000 -0.00086 -0.00086 0.00022 D23 -3.14112 0.00000 0.00000 -0.00010 -0.00010 -3.14123 D24 -3.14079 -0.00003 0.00000 -0.00070 -0.00070 -3.14148 D25 0.00019 0.00000 0.00000 0.00006 0.00006 0.00025 D26 -3.09502 -0.00208 -0.00001 -0.05481 -0.05478 3.13338 D27 0.01717 -0.00049 0.00000 0.04296 0.04292 0.06009 D28 0.04769 -0.00205 -0.00001 -0.05410 -0.05407 -0.00638 D29 -3.12330 -0.00047 0.00000 0.04366 0.04363 -3.07967 Item Value Threshold Converged? Maximum Force 0.004942 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.049474 0.001800 NO RMS Displacement 0.011549 0.001200 NO Predicted change in Energy=-2.758392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320034 0.442871 -0.222512 2 1 0 0.013203 1.015370 0.639240 3 1 0 0.013784 0.985784 -1.102865 4 6 0 0.340758 -0.941976 -0.198152 5 1 0 0.005469 -1.488552 0.690537 6 1 0 0.007376 -1.513810 -1.060350 7 6 0 -1.834617 0.427446 -0.222511 8 1 0 -2.287672 1.404282 -0.241597 9 6 0 1.855536 -0.925224 -0.201053 10 1 0 2.304218 -1.904193 -0.188853 11 6 0 2.640710 0.130929 -0.214621 12 1 0 3.712394 0.028881 -0.207800 13 1 0 2.266354 1.135077 -0.171412 14 6 0 -2.613941 -0.630583 -0.202206 15 1 0 -2.235578 -1.633411 -0.182540 16 1 0 -3.682739 -0.529959 -0.204700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086931 0.000000 3 H 1.086835 1.742356 0.000000 4 C 1.534613 2.154001 2.154455 0.000000 5 H 2.161019 2.504459 3.055928 1.095870 0.000000 6 H 2.153548 3.047194 2.499964 1.086979 1.751070 7 C 1.514662 2.121959 2.122110 2.570636 2.809025 8 H 2.190040 2.494224 2.492713 3.523557 3.807342 9 C 2.570067 2.804672 2.803082 1.514873 2.129558 10 H 3.520872 3.802412 3.799142 2.186578 2.496063 11 C 2.977141 2.900880 2.901809 2.537947 3.222813 12 H 4.053650 3.921052 3.923840 3.508644 4.104985 13 H 2.677902 2.397535 2.442123 2.832452 3.569031 14 C 2.532731 3.212332 3.213840 2.971065 2.897310 15 H 2.825218 3.570488 3.573068 2.667552 2.409469 16 H 3.500643 4.093930 4.094931 4.044543 3.914489 6 7 8 9 10 6 H 0.000000 7 C 2.804173 0.000000 8 H 3.801692 1.076954 0.000000 9 C 2.121443 3.930319 4.753358 0.000000 10 H 2.487446 4.750540 5.659880 1.076961 0.000000 11 C 3.217899 4.485146 5.090295 1.316109 2.062914 12 H 4.102913 5.561331 6.155783 2.087651 2.391671 13 H 3.593020 4.161888 4.562516 2.101069 3.039556 14 C 2.896170 1.314224 2.061232 4.479178 5.080408 15 H 2.411576 2.099882 3.038714 4.151998 4.547869 16 H 3.913700 2.081465 2.385133 5.552363 6.142672 11 12 13 14 15 11 C 0.000000 12 H 1.076554 0.000000 13 H 1.072531 1.820996 0.000000 14 C 5.309558 6.360616 5.189969 0.000000 15 H 5.185760 6.175939 5.285078 1.072012 0.000000 16 H 6.357898 7.416219 6.177795 1.073528 1.819992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355247 -0.680681 -0.004024 2 1 0 0.040805 -1.252436 0.865252 3 1 0 0.041608 -1.246885 -0.877094 4 6 0 -0.353042 0.680695 0.000608 5 1 0 -0.038070 1.250725 0.881966 6 1 0 -0.038431 1.251785 -0.869104 7 6 0 1.868391 -0.612900 -0.002866 8 1 0 2.354960 -1.573657 -0.008048 9 6 0 -1.866331 0.611542 -0.003430 10 1 0 -2.348594 1.574487 -0.005159 11 6 0 -2.614516 -0.471214 -0.003119 12 1 0 -3.689095 -0.406196 0.001323 13 1 0 -2.205741 -1.461128 0.054294 14 6 0 2.610656 0.471621 0.003527 15 1 0 2.197836 1.460944 0.008998 16 1 0 3.682295 0.407986 0.003390 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3696920 1.6739233 1.4855133 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 217.1008922120 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) = -231.688821947 A.U. after 13 cycles Convg = 0.3070D-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 -0.000221393 0.001162347 0.000302407 2 1 0.000091418 -0.000204914 0.000048344 3 1 0.000329014 -0.000361300 -0.000076012 4 6 -0.001304524 -0.002805926 0.004835458 5 1 0.001662842 0.003101867 -0.004971377 6 1 -0.000115998 0.000086374 0.000330357 7 6 0.002151408 0.001553328 0.000006571 8 1 0.000429292 0.000000802 -0.000006947 9 6 -0.000462775 -0.000883235 -0.000604855 10 1 0.000000610 0.000091205 -0.001412885 11 6 0.002264381 0.000441255 0.005602456 12 1 -0.002327882 0.000047122 -0.000903784 13 1 -0.000123509 0.000182442 -0.003180210 14 6 -0.002377519 -0.001679203 0.000011406 15 1 0.000025646 -0.000335491 0.000000661 16 1 -0.000021010 -0.000396671 0.000018410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005602456 RMS 0.001734580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006087349 RMS 0.001045738 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 5 6 7 9 10 8 12 11 Trust test=-2.81D-01 RLast= 1.06D-01 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00230 0.00433 0.00499 0.00580 0.00581 Eigenvalues --- 0.02526 0.03372 0.03786 0.04305 0.05146 Eigenvalues --- 0.05225 0.05226 0.05284 0.09225 0.09771 Eigenvalues --- 0.13061 0.13192 0.14323 0.15350 0.15978 Eigenvalues --- 0.15999 0.16000 0.16026 0.16091 0.20769 Eigenvalues --- 0.21925 0.21966 0.22523 0.24813 0.29412 Eigenvalues --- 0.30824 0.35139 0.35191 0.35203 0.36353 Eigenvalues --- 0.36632 0.36753 0.36902 0.37783 0.46274 Eigenvalues --- 0.61103 0.766441000.000001000.000001000.00000 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=-8.43660234D-04. Quartic linear search produced a step of -0.58584. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.146 Iteration 1 RMS(Cart)= 0.01152791 RMS(Int)= 0.00034235 Iteration 2 RMS(Cart)= 0.00030947 RMS(Int)= 0.00006270 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05400 -0.00004 -0.00046 0.00021 -0.00026 2.05374 R2 2.05382 -0.00002 -0.00017 0.00006 -0.00010 2.05372 R3 2.90000 -0.00042 -0.00128 0.00107 -0.00020 2.89980 R4 2.86230 -0.00020 -0.00361 0.00182 -0.00179 2.86050 R5 2.07089 -0.00609 -0.01437 0.00971 -0.00466 2.06623 R6 2.05409 -0.00027 -0.00010 -0.00005 -0.00015 2.05395 R7 2.86270 -0.00065 -0.00216 0.00071 -0.00145 2.86125 R8 2.03515 -0.00018 0.00340 -0.00378 -0.00038 2.03477 R9 2.48352 0.00335 0.00264 -0.00050 0.00213 2.48566 R10 2.03516 -0.00010 -0.00001 -0.00005 -0.00007 2.03509 R11 2.48709 0.00041 0.00455 -0.00252 0.00204 2.48912 R12 2.03439 -0.00233 -0.00595 0.00130 -0.00465 2.02974 R13 2.02679 0.00009 -0.00013 0.00009 -0.00005 2.02674 R14 2.02581 0.00032 0.00077 -0.00030 0.00047 2.02627 R15 2.02867 -0.00002 -0.00076 0.00043 -0.00034 2.02834 A1 1.85973 0.00007 0.00344 -0.00173 0.00171 1.86144 A2 1.90785 0.00002 -0.00234 0.00113 -0.00122 1.90663 A3 1.88802 0.00025 0.00225 -0.00086 0.00140 1.88942 A4 1.90857 -0.00027 -0.00242 0.00102 -0.00140 1.90717 A5 1.88832 0.00044 0.00160 -0.00041 0.00119 1.88952 A6 2.00576 -0.00047 -0.00204 0.00064 -0.00141 2.00436 A7 1.90839 -0.00007 -0.00413 0.00227 -0.00185 1.90654 A8 1.90718 0.00015 -0.00192 0.00103 -0.00088 1.90630 A9 2.00485 -0.00049 0.00044 -0.00075 -0.00031 2.00455 A10 1.86191 -0.00012 -0.00154 0.00094 -0.00058 1.86133 A11 1.88915 0.00031 0.00177 -0.00075 0.00102 1.89017 A12 1.88703 0.00025 0.00529 -0.00267 0.00262 1.88965 A13 1.99481 -0.00072 0.00114 -0.00143 -0.00028 1.99453 A14 2.21575 0.00065 0.00139 0.00011 0.00149 2.21724 A15 2.07263 0.00007 -0.00253 0.00132 -0.00121 2.07142 A16 1.98944 0.00043 0.00249 -0.00096 0.00153 1.99097 A17 2.22112 -0.00076 -0.00115 0.00008 -0.00107 2.22005 A18 2.07263 0.00033 -0.00134 0.00088 -0.00046 2.07216 A19 2.11502 -0.00020 -0.00117 0.00118 -0.00029 2.11473 A20 2.14441 0.00027 0.00102 0.00022 0.00094 2.14534 A21 2.02189 0.00012 0.00105 0.00031 0.00106 2.02295 A22 2.14611 -0.00014 -0.00058 0.00014 -0.00045 2.14566 A23 2.11167 0.00047 -0.00102 0.00109 0.00008 2.11174 A24 2.02541 -0.00033 0.00160 -0.00123 0.00037 2.02578 D1 1.10998 0.00004 0.00078 -0.00072 0.00006 1.11004 D2 -3.14124 -0.00006 -0.00444 0.00227 -0.00218 3.13977 D3 -1.01748 0.00003 0.00131 -0.00095 0.00036 -1.01712 D4 3.13980 -0.00002 0.00223 -0.00160 0.00064 3.14044 D5 -1.11141 -0.00012 -0.00299 0.00140 -0.00160 -1.11301 D6 1.01235 -0.00003 0.00276 -0.00182 0.00094 1.01329 D7 -1.01623 0.00002 0.00105 -0.00091 0.00015 -1.01609 D8 1.01574 -0.00007 -0.00418 0.00209 -0.00209 1.01365 D9 3.13950 0.00002 0.00158 -0.00113 0.00044 3.13994 D10 1.00661 0.00018 0.00288 -0.00140 0.00147 1.00808 D11 -2.13509 0.00017 0.00278 -0.00133 0.00145 -2.13364 D12 -1.00157 -0.00026 -0.00318 0.00129 -0.00188 -1.00345 D13 2.13991 -0.00026 -0.00327 0.00136 -0.00190 2.13801 D14 -3.13965 0.00007 0.00015 -0.00016 -0.00001 -3.13966 D15 0.00183 0.00007 0.00005 -0.00008 -0.00003 0.00180 D16 -3.13646 0.00002 -0.00085 0.00186 0.00102 -3.13544 D17 0.00689 -0.00026 -0.00125 -0.00177 -0.00301 0.00387 D18 1.00887 0.00021 0.00286 0.00000 0.00286 1.01173 D19 -2.13096 -0.00007 0.00247 -0.00363 -0.00117 -2.13214 D20 -1.00178 0.00007 0.00098 0.00067 0.00165 -1.00013 D21 2.14157 -0.00021 0.00058 -0.00297 -0.00238 2.13919 D22 0.00022 0.00000 0.00051 -0.00030 0.00020 0.00043 D23 -3.14123 -0.00001 0.00006 -0.00008 -0.00002 -3.14124 D24 -3.14148 -0.00001 0.00041 -0.00022 0.00018 -3.14130 D25 0.00025 -0.00001 -0.00004 0.00000 -0.00004 0.00021 D26 3.13338 0.00092 0.03209 -0.00256 0.02953 -3.12027 D27 0.06009 -0.00256 -0.02514 -0.03380 -0.05894 0.00115 D28 -0.00638 0.00063 0.03168 -0.00635 0.02533 0.01895 D29 -3.07967 -0.00285 -0.02556 -0.03758 -0.06314 3.14037 Item Value Threshold Converged? Maximum Force 0.006087 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.073281 0.001800 NO RMS Displacement 0.011524 0.001200 NO Predicted change in Energy=-1.929383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318911 0.443345 -0.215015 2 1 0 0.012471 1.010645 0.650710 3 1 0 0.018779 0.988467 -1.092453 4 6 0 0.340664 -0.942024 -0.194516 5 1 0 0.001430 -1.489480 0.689079 6 1 0 0.007609 -1.509774 -1.059439 7 6 0 -1.832527 0.427008 -0.220204 8 1 0 -2.285762 1.403588 -0.236505 9 6 0 1.854683 -0.926003 -0.191586 10 1 0 2.304345 -1.904523 -0.183190 11 6 0 2.639916 0.131500 -0.200486 12 1 0 3.709058 0.029831 -0.216889 13 1 0 2.264550 1.136128 -0.210191 14 6 0 -2.613505 -0.631320 -0.207243 15 1 0 -2.235550 -1.634619 -0.190558 16 1 0 -3.682031 -0.529837 -0.212912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.086780 1.743315 0.000000 4 C 1.534506 2.152913 2.153299 0.000000 5 H 2.157734 2.500444 3.051947 1.093402 0.000000 6 H 2.152752 3.045840 2.498484 1.086902 1.748646 7 C 1.513713 2.122060 2.122119 2.568593 2.804126 8 H 2.188842 2.494680 2.493167 3.521615 3.802341 9 C 2.569080 2.802466 2.801303 1.514106 2.127821 10 H 3.520648 3.800826 3.797362 2.186909 2.497304 11 C 2.975250 2.898430 2.898336 2.537528 3.221880 12 H 4.049140 3.921668 3.912001 3.505864 4.107991 13 H 2.674741 2.414282 2.417369 2.832013 3.581091 14 C 2.533797 3.213702 3.215000 2.970491 2.894429 15 H 2.827019 3.571939 3.574353 2.667693 2.408092 16 H 3.501094 4.094907 4.095709 4.043799 3.911826 6 7 8 9 10 6 H 0.000000 7 C 2.800275 0.000000 8 H 3.797953 1.076752 0.000000 9 C 2.122649 3.927719 4.751031 0.000000 10 H 2.489706 4.748801 5.658226 1.076925 0.000000 11 C 3.218792 4.482238 5.087416 1.317187 2.063564 12 H 4.096462 5.555801 6.150241 2.086376 2.390833 13 H 3.579916 4.158003 4.558241 2.102551 3.041031 14 C 2.892777 1.315353 2.061339 4.477922 5.080046 15 H 2.408797 2.100860 3.038968 4.151162 4.547917 16 H 3.910285 2.082371 2.385006 5.550910 6.142258 11 12 13 14 15 11 C 0.000000 12 H 1.074091 0.000000 13 H 1.072506 1.819489 0.000000 14 C 5.308519 6.357045 5.188381 0.000000 15 H 5.185503 6.173286 5.284725 1.072258 0.000000 16 H 6.356456 7.412249 6.175538 1.073349 1.820261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354164 -0.681329 0.000226 2 1 0 0.039732 -1.248183 0.872540 3 1 0 0.038078 -1.249255 -0.870774 4 6 0 -0.352559 0.680746 0.000545 5 1 0 -0.035029 1.251138 0.877674 6 1 0 -0.036472 1.248117 -0.870969 7 6 0 1.866340 -0.613145 -0.001169 8 1 0 2.352824 -1.573731 -0.003276 9 6 0 -1.865141 0.612833 -0.000324 10 1 0 -2.348095 1.575376 -0.006138 11 6 0 -2.613642 -0.471011 0.002765 12 1 0 -3.685584 -0.406306 -0.017823 13 1 0 -2.204041 -1.462210 0.007420 14 6 0 2.610548 0.471431 -0.000220 15 1 0 2.198384 1.461306 0.002116 16 1 0 3.681937 0.406600 -0.001706 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654033 1.6754384 1.4865812 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 217.1477597598 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) = -231.689017089 A.U. after 10 cycles Convg = 0.4067D-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 0.000209391 0.000631808 0.000216877 2 1 0.000080699 -0.000006211 -0.000013366 3 1 0.000127803 -0.000101261 -0.000022653 4 6 -0.001372255 -0.002147551 0.003736067 5 1 0.001341648 0.002216300 -0.003616778 6 1 0.000133363 -0.000005157 0.000180546 7 6 0.000729925 0.000693020 -0.000025291 8 1 0.000323880 0.000157453 -0.000004634 9 6 0.000605980 0.000424094 0.000160781 10 1 -0.000028752 0.000091284 -0.000270690 11 6 -0.000243581 -0.000579888 -0.001605894 12 1 -0.000520508 -0.000077435 0.001072903 13 1 -0.000105647 0.000009880 0.000179329 14 6 -0.001096471 -0.000782350 0.000004786 15 1 -0.000075298 -0.000175401 -0.000010951 16 1 -0.000110178 -0.000348586 0.000018968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736067 RMS 0.001010881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004448708 RMS 0.000639409 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 5 6 7 9 10 8 12 11 13 Trust test= 6.09D-01 RLast= 5.48D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00230 0.00433 0.00579 0.00580 0.02524 Eigenvalues --- 0.03302 0.03799 0.04247 0.04927 0.05180 Eigenvalues --- 0.05226 0.05227 0.05295 0.09131 0.09766 Eigenvalues --- 0.13066 0.13232 0.14279 0.15121 0.15979 Eigenvalues --- 0.15999 0.16000 0.16023 0.16079 0.20140 Eigenvalues --- 0.21917 0.21969 0.22515 0.27401 0.29232 Eigenvalues --- 0.30849 0.34236 0.35169 0.35193 0.35597 Eigenvalues --- 0.36367 0.36744 0.36907 0.37055 0.44738 Eigenvalues --- 0.58956 0.791471000.000001000.000001000.00000 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=-1.24019789D-04. Quartic linear search produced a step of -0.13813. Iteration 1 RMS(Cart)= 0.00631648 RMS(Int)= 0.00005505 Iteration 2 RMS(Cart)= 0.00005588 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 0.00001 -0.00007 0.00015 0.00008 2.05382 R2 2.05372 0.00001 -0.00002 0.00005 0.00002 2.05374 R3 2.89980 -0.00002 -0.00027 0.00434 0.00406 2.90386 R4 2.86050 0.00023 -0.00060 0.00208 0.00147 2.86198 R5 2.06623 -0.00445 -0.00274 -0.01251 -0.01526 2.05097 R6 2.05395 -0.00018 0.00000 -0.00041 -0.00042 2.05353 R7 2.86125 -0.00029 -0.00031 -0.00067 -0.00097 2.86027 R8 2.03477 0.00001 0.00085 0.00436 0.00522 2.03999 R9 2.48566 0.00181 0.00033 0.00274 0.00307 2.48872 R10 2.03509 -0.00010 0.00001 -0.00030 -0.00030 2.03480 R11 2.48912 -0.00104 0.00079 -0.00467 -0.00387 2.48525 R12 2.02974 -0.00053 -0.00076 0.00095 0.00019 2.02993 R13 2.02674 0.00004 -0.00003 0.00022 0.00019 2.02694 R14 2.02627 0.00014 0.00012 0.00009 0.00021 2.02648 R15 2.02834 0.00008 -0.00013 0.00056 0.00043 2.02876 A1 1.86144 -0.00001 0.00057 -0.00192 -0.00135 1.86009 A2 1.90663 0.00003 -0.00038 0.00107 0.00069 1.90732 A3 1.88942 0.00011 0.00034 0.00014 0.00048 1.88990 A4 1.90717 -0.00009 -0.00038 0.00028 -0.00010 1.90708 A5 1.88952 0.00016 0.00021 0.00058 0.00079 1.89031 A6 2.00436 -0.00018 -0.00029 -0.00030 -0.00059 2.00377 A7 1.90654 0.00003 -0.00072 0.00278 0.00206 1.90860 A8 1.90630 0.00022 -0.00033 0.00194 0.00160 1.90791 A9 2.00455 -0.00030 0.00015 -0.00252 -0.00237 2.00218 A10 1.86133 -0.00007 -0.00028 0.00135 0.00107 1.86240 A11 1.89017 0.00013 0.00028 -0.00107 -0.00079 1.88938 A12 1.88965 0.00001 0.00089 -0.00226 -0.00138 1.88827 A13 1.99453 -0.00055 0.00031 -0.00442 -0.00411 1.99042 A14 2.21724 0.00036 0.00012 0.00257 0.00269 2.21994 A15 2.07142 0.00018 -0.00043 0.00184 0.00141 2.07283 A16 1.99097 0.00025 0.00038 0.00049 0.00087 1.99184 A17 2.22005 -0.00048 -0.00012 -0.00208 -0.00220 2.21785 A18 2.07216 0.00022 -0.00025 0.00159 0.00134 2.07350 A19 2.11473 -0.00010 -0.00024 0.00034 0.00003 2.11476 A20 2.14534 -0.00004 0.00011 -0.00072 -0.00068 2.14466 A21 2.02295 0.00016 0.00010 0.00078 0.00081 2.02376 A22 2.14566 -0.00006 -0.00008 -0.00031 -0.00039 2.14527 A23 2.11174 0.00039 -0.00025 0.00328 0.00303 2.11478 A24 2.02578 -0.00033 0.00033 -0.00297 -0.00265 2.02313 D1 1.11004 0.00000 0.00018 -0.00018 0.00000 1.11003 D2 3.13977 0.00006 -0.00075 0.00409 0.00335 -3.14007 D3 -1.01712 0.00002 0.00026 0.00086 0.00112 -1.01600 D4 3.14044 -0.00004 0.00044 -0.00172 -0.00129 3.13916 D5 -1.11301 0.00001 -0.00049 0.00255 0.00206 -1.11095 D6 1.01329 -0.00003 0.00052 -0.00069 -0.00016 1.01312 D7 -1.01609 -0.00003 0.00023 -0.00096 -0.00074 -1.01682 D8 1.01365 0.00002 -0.00070 0.00331 0.00261 1.01626 D9 3.13994 -0.00002 0.00031 0.00007 0.00038 3.14033 D10 1.00808 0.00004 0.00048 -0.00204 -0.00156 1.00652 D11 -2.13364 0.00004 0.00046 -0.00179 -0.00133 -2.13497 D12 -1.00345 -0.00009 -0.00049 -0.00016 -0.00064 -1.00410 D13 2.13801 -0.00008 -0.00051 0.00009 -0.00041 2.13760 D14 -3.13966 0.00003 0.00004 -0.00075 -0.00071 -3.14038 D15 0.00180 0.00003 0.00002 -0.00050 -0.00048 0.00132 D16 -3.13544 -0.00011 -0.00034 -0.00316 -0.00350 -3.13894 D17 0.00387 -0.00002 0.00012 -0.00045 -0.00033 0.00354 D18 1.01173 -0.00005 0.00028 -0.00423 -0.00396 1.00778 D19 -2.13214 0.00005 0.00074 -0.00152 -0.00078 -2.13292 D20 -1.00013 -0.00004 0.00000 -0.00408 -0.00408 -1.00421 D21 2.13919 0.00006 0.00047 -0.00137 -0.00091 2.13828 D22 0.00043 -0.00001 0.00009 -0.00062 -0.00053 -0.00010 D23 -3.14124 -0.00001 0.00002 -0.00038 -0.00037 3.14158 D24 -3.14130 -0.00001 0.00007 -0.00036 -0.00029 -3.14159 D25 0.00021 -0.00001 0.00000 -0.00012 -0.00013 0.00009 D26 -3.12027 -0.00097 0.00349 -0.02799 -0.02450 3.13841 D27 0.00115 0.00010 0.00221 -0.00313 -0.00092 0.00024 D28 0.01895 -0.00087 0.00397 -0.02517 -0.02120 -0.00225 D29 3.14037 0.00020 0.00269 -0.00031 0.00239 -3.14042 Item Value Threshold Converged? Maximum Force 0.004449 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.032134 0.001800 NO RMS Displacement 0.006333 0.001200 NO Predicted change in Energy=-6.537772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317001 0.442712 -0.216018 2 1 0 0.016300 1.010923 0.648423 3 1 0 0.020491 0.987273 -1.093894 4 6 0 0.342192 -0.945224 -0.195827 5 1 0 0.007995 -1.489416 0.681728 6 1 0 0.010497 -1.513291 -1.060787 7 6 0 -1.831408 0.426928 -0.219091 8 1 0 -2.281438 1.408042 -0.234527 9 6 0 1.855673 -0.927070 -0.194528 10 1 0 2.307504 -1.904384 -0.182926 11 6 0 2.635854 0.131607 -0.204891 12 1 0 3.705585 0.033928 -0.199884 13 1 0 2.256129 1.134694 -0.215599 14 6 0 -2.616575 -0.630306 -0.205125 15 1 0 -2.241248 -1.634724 -0.189500 16 1 0 -3.685329 -0.528763 -0.208950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086836 0.000000 3 H 1.086791 1.742482 0.000000 4 C 1.536655 2.155337 2.155125 0.000000 5 H 2.155154 2.500574 3.047454 1.085327 0.000000 6 H 2.155652 3.048457 2.500803 1.086681 1.742681 7 C 1.514492 2.123124 2.123393 2.570580 2.804862 8 H 2.188885 2.493372 2.492877 3.524598 3.804772 9 C 2.568516 2.801728 2.800261 1.513591 2.120843 10 H 3.521076 3.799970 3.797627 2.186917 2.491499 11 C 2.969219 2.891955 2.891818 2.533877 3.212390 12 H 4.043335 3.909600 3.909992 3.503023 4.095118 13 H 2.664553 2.403891 2.406494 2.826590 3.570050 14 C 2.537622 3.217795 3.218787 2.975494 2.900508 15 H 2.831814 3.577442 3.578863 2.673876 2.416454 16 H 3.505631 4.099729 4.100560 4.049017 3.918776 6 7 8 9 10 6 H 0.000000 7 C 2.804552 0.000000 8 H 3.803926 1.079514 0.000000 9 C 2.121022 3.927910 4.750793 0.000000 10 H 2.489947 4.750465 5.659789 1.076767 0.000000 11 C 3.214148 4.477035 5.080346 1.315137 2.062415 12 H 4.097403 5.550955 6.142786 2.084639 2.389973 13 H 3.573378 4.148362 4.545833 2.100400 3.039688 14 C 2.900574 1.316976 2.065924 4.482096 5.086288 15 H 2.417487 2.102202 3.043365 4.157591 4.556743 16 H 3.918425 2.085779 2.392233 5.555319 6.148745 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.072608 1.820124 0.000000 14 C 5.307402 6.356960 5.182527 0.000000 15 H 5.187127 6.176515 5.281739 1.072367 0.000000 16 H 6.355585 7.412308 6.169933 1.073574 1.819038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352269 -0.681092 0.000521 2 1 0 -0.036699 -1.249282 -0.870563 3 1 0 -0.035937 -1.248291 0.871919 4 6 0 0.354543 0.683359 -0.000328 5 1 0 0.041492 1.250070 -0.871404 6 1 0 0.040573 1.251341 0.871276 7 6 0 -1.865228 -0.612979 0.000789 8 1 0 -2.348932 -1.578058 0.002584 9 6 0 1.866492 0.612885 0.001146 10 1 0 2.351855 1.574055 0.003137 11 6 0 2.609592 -0.472189 -0.000693 12 1 0 3.682069 -0.411511 -0.002303 13 1 0 2.195404 -1.461596 -0.003770 14 6 0 -2.613353 0.470871 -0.001004 15 1 0 -2.203502 1.461825 -0.002835 16 1 0 -3.684984 0.406314 -0.000623 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3524137 1.6759842 1.4866797 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 217.1473705736 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) = -231.689055344 A.U. after 12 cycles Convg = 0.5925D-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 -0.000035579 -0.000774649 0.000059851 2 1 -0.000042530 -0.000244582 0.000082309 3 1 -0.000068357 -0.000234797 -0.000090838 4 6 0.000050519 0.001134232 -0.000930075 5 1 -0.000528479 -0.000290327 0.000782384 6 1 -0.000338272 0.000150083 -0.000029787 7 6 -0.000955520 0.001370254 -0.000034504 8 1 0.000711797 -0.001817403 0.000030181 9 6 -0.000682070 -0.001287470 0.000104909 10 1 0.000022577 -0.000029594 0.000010759 11 6 0.001659215 0.001422789 0.000244719 12 1 -0.000573375 0.000071915 -0.000156300 13 1 0.000136444 -0.000036549 -0.000062744 14 6 0.000337693 0.000572806 -0.000015535 15 1 0.000154998 -0.000102061 -0.000000136 16 1 0.000150939 0.000095353 0.000004808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817403 RMS 0.000620397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001948911 RMS 0.000425026 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 12 11 13 14 Trust test= 5.85D-01 RLast= 3.89D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00230 0.00433 0.00578 0.00580 0.02530 Eigenvalues --- 0.03070 0.03798 0.04194 0.05169 0.05218 Eigenvalues --- 0.05227 0.05258 0.05320 0.09637 0.09766 Eigenvalues --- 0.13059 0.13196 0.14854 0.15835 0.15996 Eigenvalues --- 0.16000 0.16003 0.16015 0.16233 0.21677 Eigenvalues --- 0.21938 0.22203 0.23108 0.28997 0.31080 Eigenvalues --- 0.33446 0.35121 0.35188 0.35354 0.36356 Eigenvalues --- 0.36544 0.36775 0.36938 0.37093 0.45662 Eigenvalues --- 0.63880 0.814211000.000001000.000001000.00000 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=-1.43784474D-05. Quartic linear search produced a step of -0.29280. Iteration 1 RMS(Cart)= 0.00294786 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05382 -0.00008 -0.00002 -0.00014 -0.00016 2.05366 R2 2.05374 -0.00007 -0.00001 -0.00011 -0.00012 2.05362 R3 2.90386 -0.00113 -0.00119 -0.00353 -0.00472 2.89914 R4 2.86198 -0.00040 -0.00043 -0.00054 -0.00097 2.86100 R5 2.05097 0.00094 0.00447 -0.00138 0.00309 2.05406 R6 2.05353 0.00005 0.00012 -0.00004 0.00008 2.05361 R7 2.86027 0.00056 0.00029 0.00059 0.00088 2.86115 R8 2.03999 -0.00195 -0.00153 -0.00295 -0.00448 2.03551 R9 2.48872 -0.00084 -0.00090 0.00029 -0.00061 2.48811 R10 2.03480 0.00004 0.00009 -0.00005 0.00004 2.03483 R11 2.48525 0.00190 0.00113 0.00126 0.00240 2.48765 R12 2.02993 -0.00058 -0.00006 -0.00066 -0.00072 2.02921 R13 2.02694 -0.00008 -0.00006 -0.00012 -0.00017 2.02676 R14 2.02648 0.00015 -0.00006 0.00034 0.00028 2.02676 R15 2.02876 -0.00014 -0.00012 -0.00017 -0.00029 2.02847 A1 1.86009 0.00014 0.00039 0.00151 0.00190 1.86199 A2 1.90732 -0.00007 -0.00020 -0.00065 -0.00085 1.90647 A3 1.88990 0.00009 -0.00014 0.00057 0.00043 1.89033 A4 1.90708 -0.00005 0.00003 -0.00082 -0.00079 1.90629 A5 1.89031 0.00006 -0.00023 0.00038 0.00015 1.89046 A6 2.00377 -0.00014 0.00017 -0.00079 -0.00062 2.00314 A7 1.90860 -0.00031 -0.00060 -0.00166 -0.00227 1.90633 A8 1.90791 -0.00033 -0.00047 -0.00110 -0.00157 1.90634 A9 2.00218 0.00033 0.00069 0.00054 0.00123 2.00341 A10 1.86240 0.00008 -0.00031 -0.00010 -0.00042 1.86198 A11 1.88938 0.00007 0.00023 0.00065 0.00089 1.89026 A12 1.88827 0.00016 0.00040 0.00168 0.00208 1.89035 A13 1.99042 0.00030 0.00120 0.00011 0.00131 1.99173 A14 2.21994 -0.00037 -0.00079 -0.00050 -0.00129 2.21865 A15 2.07283 0.00007 -0.00041 0.00039 -0.00002 2.07281 A16 1.99184 -0.00015 -0.00025 0.00035 0.00009 1.99193 A17 2.21785 0.00032 0.00064 0.00008 0.00072 2.21857 A18 2.07350 -0.00017 -0.00039 -0.00042 -0.00081 2.07269 A19 2.11476 -0.00005 -0.00001 -0.00047 -0.00046 2.11430 A20 2.14466 0.00014 0.00020 0.00021 0.00043 2.14509 A21 2.02376 -0.00009 -0.00024 0.00026 0.00004 2.02380 A22 2.14527 -0.00007 0.00011 -0.00031 -0.00020 2.14508 A23 2.11478 -0.00007 -0.00089 0.00039 -0.00050 2.11428 A24 2.02313 0.00015 0.00078 -0.00008 0.00069 2.02383 D1 1.11003 0.00007 0.00000 0.00078 0.00078 1.11081 D2 -3.14007 -0.00019 -0.00098 -0.00091 -0.00189 3.14123 D3 -1.01600 -0.00001 -0.00033 0.00082 0.00049 -1.01551 D4 3.13916 0.00017 0.00038 0.00176 0.00214 3.14129 D5 -1.11095 -0.00010 -0.00060 0.00007 -0.00053 -1.11148 D6 1.01312 0.00009 0.00005 0.00180 0.00185 1.01497 D7 -1.01682 0.00011 0.00022 0.00108 0.00130 -1.01552 D8 1.01626 -0.00015 -0.00076 -0.00061 -0.00137 1.01489 D9 3.14033 0.00003 -0.00011 0.00112 0.00101 3.14134 D10 1.00652 0.00012 0.00046 0.00045 0.00091 1.00743 D11 -2.13497 0.00012 0.00039 0.00051 0.00090 -2.13407 D12 -1.00410 -0.00012 0.00019 -0.00182 -0.00163 -1.00572 D13 2.13760 -0.00012 0.00012 -0.00175 -0.00163 2.13596 D14 -3.14038 -0.00001 0.00021 -0.00050 -0.00029 -3.14067 D15 0.00132 -0.00001 0.00014 -0.00044 -0.00030 0.00102 D16 -3.13894 0.00000 0.00103 -0.00249 -0.00146 -3.14041 D17 0.00354 -0.00003 0.00010 -0.00100 -0.00090 0.00264 D18 1.00778 0.00012 0.00116 -0.00119 -0.00003 1.00775 D19 -2.13292 0.00009 0.00023 0.00030 0.00053 -2.13239 D20 -1.00421 -0.00009 0.00119 -0.00228 -0.00109 -1.00530 D21 2.13828 -0.00012 0.00027 -0.00079 -0.00053 2.13775 D22 -0.00010 0.00000 0.00016 -0.00011 0.00004 -0.00006 D23 3.14158 -0.00001 0.00011 -0.00016 -0.00005 3.14153 D24 -3.14159 0.00000 0.00008 -0.00005 0.00004 -3.14156 D25 0.00009 0.00000 0.00004 -0.00009 -0.00006 0.00003 D26 3.13841 0.00015 0.00717 -0.00542 0.00176 3.14017 D27 0.00024 -0.00004 0.00027 -0.00222 -0.00196 -0.00172 D28 -0.00225 0.00012 0.00621 -0.00387 0.00234 0.00009 D29 -3.14042 -0.00007 -0.00070 -0.00067 -0.00137 3.14139 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.008523 0.001800 NO RMS Displacement 0.002949 0.001200 NO Predicted change in Energy=-1.519307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317412 0.443258 -0.216129 2 1 0 0.016281 1.010192 0.648894 3 1 0 0.019764 0.987015 -1.094548 4 6 0 0.340475 -0.942544 -0.196562 5 1 0 0.003485 -1.486337 0.682192 6 1 0 0.006420 -1.509487 -1.061405 7 6 0 -1.831297 0.426801 -0.218828 8 1 0 -2.282064 1.404980 -0.233519 9 6 0 1.854443 -0.926489 -0.194211 10 1 0 2.305004 -1.904398 -0.181591 11 6 0 2.637618 0.131557 -0.204198 12 1 0 3.706718 0.031144 -0.200035 13 1 0 2.260485 1.135498 -0.217090 14 6 0 -2.614432 -0.631542 -0.205294 15 1 0 -2.237109 -1.635380 -0.190342 16 1 0 -3.683159 -0.531336 -0.208728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086752 0.000000 3 H 1.086728 1.743599 0.000000 4 C 1.534159 2.152458 2.152309 0.000000 5 H 2.152508 2.496783 3.045413 1.086960 0.000000 6 H 2.152341 3.045324 2.496758 1.086724 1.743753 7 C 1.513977 2.122929 2.123006 2.567527 2.799707 8 H 2.187480 2.493371 2.492885 3.519935 3.797627 9 C 2.567809 2.800071 2.799670 1.514055 2.123101 10 H 3.519907 3.797735 3.796851 2.187410 2.493569 11 C 2.971448 2.893298 2.894424 2.535867 3.215887 12 H 4.045210 3.911335 3.912477 3.504237 4.098172 13 H 2.669223 2.408751 2.410977 2.829332 3.574462 14 C 2.536063 3.216454 3.217062 2.971241 2.893405 15 H 2.829600 3.575070 3.576034 2.669082 2.409105 16 H 3.504017 4.098497 4.098988 4.044609 3.911151 6 7 8 9 10 6 H 0.000000 7 C 2.799349 0.000000 8 H 3.796930 1.077145 0.000000 9 C 2.122993 3.926408 4.748472 0.000000 10 H 2.492692 4.748143 5.656489 1.076787 0.000000 11 C 3.217302 4.478681 5.081903 1.316406 2.063070 12 H 4.099720 5.552163 6.144433 2.085190 2.389867 13 H 3.576258 4.152702 4.550565 2.101710 3.040429 14 C 2.893542 1.316653 2.063659 4.478612 5.081493 15 H 2.409984 2.101924 3.040999 4.152510 4.550081 16 H 3.911116 2.085071 2.390189 5.551701 6.143624 11 12 13 14 15 11 C 0.000000 12 H 1.073813 0.000000 13 H 1.072517 1.819747 0.000000 14 C 5.307199 6.355795 5.185305 0.000000 15 H 5.185096 6.173044 5.282691 1.072514 0.000000 16 H 6.355444 7.411258 6.172949 1.073419 1.819426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352468 0.681515 0.000679 2 1 0 0.036156 1.248358 -0.870909 3 1 0 0.036241 1.247710 0.872690 4 6 0 -0.352376 -0.681144 0.000377 5 1 0 -0.036338 -1.247373 -0.871969 6 1 0 -0.035705 -1.248011 0.871784 7 6 0 1.864911 0.613394 0.000472 8 1 0 2.348833 1.575714 0.001594 9 6 0 -1.864916 -0.613418 0.000936 10 1 0 -2.348618 -1.575448 0.001883 11 6 0 -2.611500 0.470803 -0.001138 12 1 0 -3.683411 0.406920 -0.001802 13 1 0 -2.200293 1.461359 -0.001998 14 6 0 2.611435 -0.471167 -0.000996 15 1 0 2.200037 -1.461640 -0.002198 16 1 0 3.682964 -0.407488 -0.001058 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3652039 1.6766158 1.4874294 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 217.1985489718 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) = -231.689069913 A.U. after 13 cycles Convg = 0.2967D-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 -0.000019015 0.000174594 0.000004402 2 1 -0.000046943 0.000036913 -0.000009407 3 1 -0.000050425 0.000052828 -0.000003549 4 6 0.000032634 -0.000288684 0.000058969 5 1 0.000102840 0.000023429 -0.000123027 6 1 0.000030107 -0.000044948 0.000003516 7 6 -0.000290305 0.000176183 -0.000003182 8 1 0.000087420 -0.000243988 0.000004338 9 6 -0.000015282 -0.000169755 0.000141323 10 1 -0.000016163 -0.000010405 -0.000012172 11 6 0.000324334 0.000097923 -0.000058153 12 1 -0.000307157 0.000024963 -0.000029881 13 1 0.000017394 0.000007411 0.000032434 14 6 0.000136067 0.000153995 -0.000004433 15 1 -0.000004116 0.000000023 -0.000002111 16 1 0.000018610 0.000009518 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324334 RMS 0.000116113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000397759 RMS 0.000082251 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 12 11 13 14 15 Trust test= 9.59D-01 RLast= 1.14D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00230 0.00438 0.00575 0.00580 0.02529 Eigenvalues --- 0.03224 0.03807 0.04321 0.05194 0.05220 Eigenvalues --- 0.05229 0.05267 0.05316 0.09744 0.09814 Eigenvalues --- 0.13057 0.13253 0.14770 0.15943 0.15993 Eigenvalues --- 0.15996 0.16001 0.16049 0.18587 0.21511 Eigenvalues --- 0.21918 0.22303 0.23993 0.28948 0.31443 Eigenvalues --- 0.34926 0.35160 0.35186 0.35571 0.36347 Eigenvalues --- 0.36743 0.36817 0.37028 0.37241 0.43525 Eigenvalues --- 0.63287 0.802421000.000001000.000001000.00000 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=-2.62992143D-06. Quartic linear search produced a step of -0.03815. Iteration 1 RMS(Cart)= 0.00176038 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 0.00000 0.00001 -0.00003 -0.00002 2.05364 R2 2.05362 0.00001 0.00000 0.00002 0.00002 2.05364 R3 2.89914 0.00040 0.00018 0.00186 0.00204 2.90118 R4 2.86100 0.00005 0.00004 0.00004 0.00008 2.86108 R5 2.05406 -0.00014 -0.00012 -0.00024 -0.00036 2.05370 R6 2.05361 0.00001 0.00000 0.00004 0.00004 2.05365 R7 2.86115 0.00000 -0.00003 0.00020 0.00016 2.86131 R8 2.03551 -0.00026 0.00017 -0.00111 -0.00094 2.03457 R9 2.48811 -0.00022 0.00002 -0.00041 -0.00039 2.48772 R10 2.03483 0.00000 0.00000 0.00001 0.00001 2.03484 R11 2.48765 0.00013 -0.00009 0.00041 0.00032 2.48797 R12 2.02921 -0.00031 0.00003 -0.00144 -0.00141 2.02780 R13 2.02676 0.00000 0.00001 -0.00004 -0.00003 2.02673 R14 2.02676 0.00000 -0.00001 0.00003 0.00002 2.02677 R15 2.02847 -0.00002 0.00001 -0.00009 -0.00007 2.02839 A1 1.86199 0.00000 -0.00007 0.00012 0.00005 1.86204 A2 1.90647 0.00002 0.00003 0.00015 0.00019 1.90666 A3 1.89033 -0.00006 -0.00002 -0.00042 -0.00044 1.88989 A4 1.90629 0.00003 0.00003 0.00029 0.00032 1.90660 A5 1.89046 -0.00007 -0.00001 -0.00051 -0.00051 1.88995 A6 2.00314 0.00009 0.00002 0.00035 0.00037 2.00352 A7 1.90633 0.00005 0.00009 0.00007 0.00015 1.90648 A8 1.90634 0.00003 0.00006 0.00015 0.00021 1.90655 A9 2.00341 0.00002 -0.00005 0.00035 0.00031 2.00371 A10 1.86198 -0.00001 0.00002 -0.00024 -0.00023 1.86175 A11 1.89026 -0.00006 -0.00003 -0.00035 -0.00039 1.88988 A12 1.89035 -0.00003 -0.00008 -0.00003 -0.00011 1.89025 A13 1.99173 0.00004 -0.00005 0.00043 0.00038 1.99211 A14 2.21865 -0.00003 0.00005 -0.00041 -0.00036 2.21829 A15 2.07281 -0.00001 0.00000 -0.00003 -0.00003 2.07278 A16 1.99193 0.00000 0.00000 -0.00001 -0.00002 1.99191 A17 2.21857 -0.00004 -0.00003 -0.00001 -0.00005 2.21852 A18 2.07269 0.00004 0.00003 0.00003 0.00006 2.07274 A19 2.11430 -0.00002 0.00002 -0.00020 -0.00018 2.11412 A20 2.14509 0.00003 -0.00002 0.00022 0.00020 2.14529 A21 2.02380 -0.00001 0.00000 -0.00002 -0.00002 2.02378 A22 2.14508 0.00001 0.00001 0.00006 0.00006 2.14514 A23 2.11428 -0.00002 0.00002 -0.00019 -0.00017 2.11411 A24 2.02383 0.00000 -0.00003 0.00013 0.00010 2.02393 D1 1.11081 -0.00003 -0.00003 -0.00061 -0.00064 1.11017 D2 3.14123 0.00000 0.00007 -0.00078 -0.00071 3.14052 D3 -1.01551 -0.00001 -0.00002 -0.00045 -0.00047 -1.01598 D4 3.14129 -0.00001 -0.00008 -0.00022 -0.00030 3.14100 D5 -1.11148 0.00002 0.00002 -0.00039 -0.00037 -1.11184 D6 1.01497 0.00002 -0.00007 -0.00006 -0.00013 1.01484 D7 -1.01552 -0.00002 -0.00005 -0.00042 -0.00047 -1.01599 D8 1.01489 0.00001 0.00005 -0.00059 -0.00053 1.01435 D9 3.14134 0.00000 -0.00004 -0.00026 -0.00030 3.14104 D10 1.00743 -0.00004 -0.00003 -0.00051 -0.00055 1.00688 D11 -2.13407 -0.00004 -0.00003 -0.00055 -0.00059 -2.13466 D12 -1.00572 0.00004 0.00006 -0.00017 -0.00011 -1.00583 D13 2.13596 0.00004 0.00006 -0.00021 -0.00015 2.13582 D14 -3.14067 -0.00001 0.00001 -0.00039 -0.00038 -3.14105 D15 0.00102 -0.00001 0.00001 -0.00043 -0.00042 0.00059 D16 -3.14041 0.00001 0.00006 0.00276 0.00282 -3.13759 D17 0.00264 -0.00002 0.00003 -0.00431 -0.00428 -0.00164 D18 1.00775 -0.00002 0.00000 0.00270 0.00270 1.01044 D19 -2.13239 -0.00005 -0.00002 -0.00438 -0.00440 -2.13679 D20 -1.00530 0.00005 0.00004 0.00318 0.00322 -1.00207 D21 2.13775 0.00001 0.00002 -0.00389 -0.00387 2.13388 D22 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D23 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D24 -3.14156 0.00000 0.00000 -0.00004 -0.00005 3.14158 D25 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D26 3.14017 0.00004 -0.00007 0.00403 0.00397 -3.13905 D27 -0.00172 0.00004 0.00007 0.00498 0.00505 0.00333 D28 0.00009 0.00001 -0.00009 -0.00333 -0.00342 -0.00333 D29 3.14139 0.00001 0.00005 -0.00239 -0.00233 3.13906 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007451 0.001800 NO RMS Displacement 0.001760 0.001200 NO Predicted change in Energy=-1.338177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317924 0.443642 -0.214797 2 1 0 0.014577 1.010578 0.650667 3 1 0 0.019505 0.987921 -1.092808 4 6 0 0.340874 -0.942916 -0.194963 5 1 0 0.003831 -1.486879 0.683429 6 1 0 0.007461 -1.510160 -1.059879 7 6 0 -1.831847 0.427241 -0.218813 8 1 0 -2.282732 1.404819 -0.233289 9 6 0 1.854926 -0.926822 -0.191701 10 1 0 2.305493 -1.904763 -0.181677 11 6 0 2.638140 0.131363 -0.205606 12 1 0 3.706487 0.030868 -0.203977 13 1 0 2.261151 1.135344 -0.218388 14 6 0 -2.614531 -0.631196 -0.206641 15 1 0 -2.236961 -1.634954 -0.192020 16 1 0 -3.683230 -0.531153 -0.210933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086739 0.000000 3 H 1.086739 1.743629 0.000000 4 C 1.535237 2.153532 2.153494 0.000000 5 H 2.153427 2.497695 3.046293 1.086769 0.000000 6 H 2.153458 3.046332 2.498327 1.086743 1.743468 7 C 1.514017 2.122630 2.122671 2.568777 2.801358 8 H 2.187390 2.492877 2.492563 3.520886 3.798771 9 C 2.569043 2.801783 2.801251 1.514141 2.122751 10 H 3.521139 3.800040 3.797831 2.187476 2.494130 11 C 2.972527 2.896430 2.894490 2.536064 3.216936 12 H 4.045539 3.914135 3.911497 3.503667 4.098867 13 H 2.670224 2.412036 2.410668 2.829695 3.575587 14 C 2.535694 3.215992 3.216360 2.971822 2.894864 15 H 2.829095 3.574686 3.575266 2.669112 2.410287 16 H 3.503644 4.097934 4.098235 4.045147 3.912507 6 7 8 9 10 6 H 0.000000 7 C 2.800708 0.000000 8 H 3.798071 1.076646 0.000000 9 C 2.123003 3.927660 4.749578 0.000000 10 H 2.491566 4.749442 5.657544 1.076791 0.000000 11 C 3.216342 4.479788 5.083054 1.316577 2.063259 12 H 4.097576 5.552520 6.144864 2.084610 2.389550 13 H 3.575740 4.153799 4.551892 2.101965 3.040651 14 C 2.894035 1.316446 2.063045 4.479248 5.082246 15 H 2.409602 2.101781 3.040398 4.152708 4.550471 16 H 3.911568 2.084754 2.389535 5.552305 6.144303 11 12 13 14 15 11 C 0.000000 12 H 1.073064 0.000000 13 H 1.072502 1.819085 0.000000 14 C 5.307735 6.355596 5.185853 0.000000 15 H 5.185236 6.172493 5.282826 1.072523 0.000000 16 H 6.355995 7.411061 6.173567 1.073380 1.819459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353171 0.681757 0.000657 2 1 0 -0.038081 1.248304 0.872863 3 1 0 -0.036936 1.248872 -0.870765 4 6 0 0.352922 -0.681469 0.000631 5 1 0 0.037062 -1.248260 0.872438 6 1 0 0.036933 -1.248363 -0.871030 7 6 0 -1.865642 0.613363 -0.000309 8 1 0 -2.349881 1.574965 -0.000812 9 6 0 1.865530 -0.613368 0.000839 10 1 0 2.349452 -1.575284 -0.003113 11 6 0 2.611890 0.471214 -0.000685 12 1 0 3.683060 0.407501 -0.002699 13 1 0 2.200601 1.461719 0.000697 14 6 0 -2.611468 -0.471429 -0.000523 15 1 0 -2.199601 -1.461717 -0.000065 16 1 0 -3.682980 -0.408145 -0.001177 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3599537 1.6760430 1.4868845 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 217.1713811856 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) = -231.689069263 A.U. after 13 cycles Convg = 0.1511D-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 0.000142214 -0.000120562 -0.000001329 2 1 0.000042800 -0.000005731 -0.000005912 3 1 0.000028904 -0.000012051 0.000006540 4 6 -0.000109075 0.000125870 0.000218519 5 1 -0.000038816 0.000017868 -0.000009391 6 1 0.000048438 0.000024555 -0.000015598 7 6 0.000041536 -0.000120223 0.000006193 8 1 -0.000013526 0.000103480 0.000000114 9 6 0.000014488 0.000133023 -0.000597000 10 1 -0.000017400 -0.000000521 0.000214682 11 6 -0.000294381 -0.000067842 0.000183067 12 1 0.000257726 -0.000020894 -0.000003021 13 1 -0.000031408 0.000000919 0.000003390 14 6 -0.000035232 -0.000047591 -0.000001542 15 1 -0.000013006 0.000007953 0.000002493 16 1 -0.000023262 -0.000018254 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597000 RMS 0.000126109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265556 RMS 0.000063551 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 12 11 13 14 16 15 Trust test=-4.86D-01 RLast= 1.22D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00565 0.00580 0.00986 0.02528 Eigenvalues --- 0.03170 0.03804 0.04316 0.05214 0.05222 Eigenvalues --- 0.05239 0.05284 0.05362 0.09689 0.09780 Eigenvalues --- 0.13040 0.13296 0.14770 0.15918 0.15970 Eigenvalues --- 0.15996 0.15998 0.16060 0.20800 0.21590 Eigenvalues --- 0.22106 0.22862 0.23367 0.28787 0.31154 Eigenvalues --- 0.34913 0.35175 0.35182 0.35755 0.36342 Eigenvalues --- 0.36769 0.36784 0.36976 0.37135 0.43160 Eigenvalues --- 0.63904 0.798821000.000001000.000001000.00000 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=-1.21493549D-06. Quartic linear search produced a step of -0.59775. Iteration 1 RMS(Cart)= 0.00166549 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 0.00001 0.00001 -0.00001 0.00000 2.05364 R2 2.05364 0.00000 -0.00001 0.00003 0.00001 2.05365 R3 2.90118 -0.00027 -0.00122 0.00165 0.00044 2.90161 R4 2.86108 0.00004 -0.00004 0.00017 0.00013 2.86121 R5 2.05370 0.00000 0.00022 -0.00021 0.00001 2.05371 R6 2.05365 -0.00002 -0.00002 0.00002 0.00000 2.05364 R7 2.86131 -0.00007 -0.00010 0.00000 -0.00010 2.86121 R8 2.03457 0.00010 0.00056 -0.00074 -0.00018 2.03439 R9 2.48772 0.00009 0.00023 -0.00030 -0.00007 2.48766 R10 2.03484 0.00000 0.00000 0.00000 0.00000 2.03484 R11 2.48797 -0.00011 -0.00019 0.00022 0.00003 2.48800 R12 2.02780 0.00026 0.00085 -0.00118 -0.00034 2.02746 R13 2.02673 0.00001 0.00002 0.00000 0.00001 2.02675 R14 2.02677 -0.00001 -0.00001 -0.00001 -0.00002 2.02675 R15 2.02839 0.00002 0.00004 -0.00004 0.00001 2.02840 A1 1.86204 -0.00001 -0.00003 -0.00010 -0.00013 1.86191 A2 1.90666 -0.00001 -0.00011 0.00017 0.00006 1.90672 A3 1.88989 0.00004 0.00026 -0.00034 -0.00008 1.88981 A4 1.90660 -0.00001 -0.00019 0.00032 0.00013 1.90674 A5 1.88995 0.00004 0.00031 -0.00040 -0.00010 1.88985 A6 2.00352 -0.00005 -0.00022 0.00032 0.00010 2.00361 A7 1.90648 0.00000 -0.00009 0.00032 0.00023 1.90671 A8 1.90655 0.00005 -0.00013 0.00033 0.00021 1.90676 A9 2.00371 -0.00011 -0.00018 -0.00001 -0.00020 2.00352 A10 1.86175 0.00000 0.00014 -0.00009 0.00004 1.86180 A11 1.88988 0.00008 0.00023 -0.00019 0.00004 1.88992 A12 1.89025 0.00000 0.00006 -0.00038 -0.00032 1.88993 A13 1.99211 -0.00005 -0.00023 0.00020 -0.00003 1.99208 A14 2.21829 0.00004 0.00021 -0.00019 0.00003 2.21832 A15 2.07278 0.00001 0.00002 -0.00002 0.00000 2.07278 A16 1.99191 0.00000 0.00001 -0.00004 -0.00003 1.99188 A17 2.21852 -0.00003 0.00003 -0.00016 -0.00014 2.21838 A18 2.07274 0.00003 -0.00003 0.00022 0.00017 2.07292 A19 2.11412 0.00002 0.00011 -0.00009 0.00001 2.11413 A20 2.14529 -0.00004 -0.00012 0.00011 -0.00001 2.14528 A21 2.02378 0.00002 0.00001 -0.00001 0.00000 2.02378 A22 2.14514 0.00000 -0.00004 0.00008 0.00004 2.14518 A23 2.11411 0.00002 0.00010 -0.00011 -0.00001 2.11411 A24 2.02393 -0.00002 -0.00006 0.00003 -0.00003 2.02390 D1 1.11017 0.00001 0.00038 -0.00002 0.00036 1.11054 D2 3.14052 0.00004 0.00042 0.00024 0.00066 3.14118 D3 -1.01598 -0.00001 0.00028 -0.00001 0.00027 -1.01571 D4 3.14100 -0.00001 0.00018 0.00014 0.00032 3.14131 D5 -1.11184 0.00002 0.00022 0.00040 0.00061 -1.11123 D6 1.01484 -0.00003 0.00008 0.00015 0.00022 1.01507 D7 -1.01599 0.00000 0.00028 0.00008 0.00036 -1.01564 D8 1.01435 0.00003 0.00032 0.00034 0.00065 1.01501 D9 3.14104 -0.00002 0.00018 0.00009 0.00026 3.14130 D10 1.00688 0.00002 0.00033 -0.00055 -0.00022 1.00666 D11 -2.13466 0.00002 0.00035 -0.00059 -0.00024 -2.13490 D12 -1.00583 -0.00001 0.00006 -0.00004 0.00003 -1.00580 D13 2.13582 -0.00001 0.00009 -0.00008 0.00001 2.13583 D14 -3.14105 0.00000 0.00023 -0.00037 -0.00014 -3.14119 D15 0.00059 0.00000 0.00025 -0.00041 -0.00016 0.00043 D16 -3.13759 -0.00008 -0.00168 -0.00371 -0.00540 3.14020 D17 -0.00164 0.00007 0.00256 0.00189 0.00445 0.00281 D18 1.01044 -0.00006 -0.00161 -0.00398 -0.00559 1.00485 D19 -2.13679 0.00009 0.00263 0.00163 0.00425 -2.13253 D20 -1.00207 -0.00010 -0.00193 -0.00358 -0.00550 -1.00758 D21 2.13388 0.00005 0.00232 0.00203 0.00435 2.13823 D22 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D23 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D24 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14158 D25 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 D26 -3.13905 -0.00007 -0.00237 -0.00167 -0.00404 3.14009 D27 0.00333 -0.00007 -0.00302 -0.00276 -0.00578 -0.00245 D28 -0.00333 0.00008 0.00204 0.00417 0.00621 0.00288 D29 3.13906 0.00008 0.00140 0.00308 0.00447 -3.13966 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006635 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-1.144667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317828 0.443512 -0.216062 2 1 0 0.015549 1.010628 0.648949 3 1 0 0.018691 0.987763 -1.094450 4 6 0 0.341018 -0.943285 -0.196664 5 1 0 0.004696 -1.487421 0.681904 6 1 0 0.007342 -1.510587 -1.061439 7 6 0 -1.831825 0.427332 -0.218544 8 1 0 -2.282517 1.404903 -0.232589 9 6 0 1.855017 -0.926969 -0.194582 10 1 0 2.305694 -1.904794 -0.179554 11 6 0 2.637923 0.131509 -0.204480 12 1 0 3.706120 0.031386 -0.200466 13 1 0 2.260625 1.135374 -0.217737 14 6 0 -2.614657 -0.630942 -0.205573 15 1 0 -2.237285 -1.634768 -0.191310 16 1 0 -3.683344 -0.530709 -0.208799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086741 0.000000 3 H 1.086747 1.743552 0.000000 4 C 1.535467 2.153780 2.153801 0.000000 5 H 2.153803 2.498290 3.046664 1.086775 0.000000 6 H 2.153810 3.046641 2.498593 1.086741 1.743499 7 C 1.514085 2.122632 2.122664 2.569107 2.801766 8 H 2.187361 2.492723 2.492462 3.521110 3.799102 9 C 2.569033 2.801690 2.801437 1.514088 2.122739 10 H 3.521185 3.798798 3.799250 2.187406 2.492168 11 C 2.972196 2.894484 2.895789 2.535945 3.215664 12 H 4.045028 3.911616 3.912927 3.503415 4.097059 13 H 2.669662 2.409787 2.411780 2.829516 3.574580 14 C 2.535741 3.216044 3.216338 2.972145 2.895199 15 H 2.829165 3.574831 3.575298 2.669423 2.410538 16 H 3.503692 4.097958 4.098195 4.045473 3.912837 6 7 8 9 10 6 H 0.000000 7 C 2.801523 0.000000 8 H 3.798753 1.076553 0.000000 9 C 2.122723 3.927786 4.749553 0.000000 10 H 2.493099 4.749673 5.657613 1.076791 0.000000 11 C 3.217269 4.479549 5.082623 1.316592 2.063378 12 H 4.098770 5.552111 6.144213 2.084482 2.389649 13 H 3.576343 4.153248 4.551154 2.101978 3.040742 14 C 2.895023 1.316411 2.062938 4.479479 5.082640 15 H 2.410579 2.101760 3.040288 4.153062 4.551012 16 H 3.912585 2.084721 2.389451 5.552537 6.144717 11 12 13 14 15 11 C 0.000000 12 H 1.072887 0.000000 13 H 1.072509 1.818941 0.000000 14 C 5.307629 6.355386 5.185402 0.000000 15 H 5.185322 6.172537 5.282573 1.072511 0.000000 16 H 6.355861 7.410817 6.173061 1.073383 1.819434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353107 -0.681642 0.000604 2 1 0 -0.037302 -1.248818 -0.870938 3 1 0 -0.037681 -1.248320 0.872614 4 6 0 0.353105 0.681782 0.000346 5 1 0 0.037873 1.248340 -0.871847 6 1 0 0.037009 1.249157 0.871652 7 6 0 -1.865652 -0.613375 0.000221 8 1 0 -2.349742 -1.574948 0.000802 9 6 0 1.865647 0.613374 0.001126 10 1 0 2.349733 1.575214 -0.000435 11 6 0 2.611649 -0.471473 -0.000975 12 1 0 3.682665 -0.408146 -0.001535 13 1 0 2.200006 -1.461839 -0.001371 14 6 0 -2.611578 0.471305 -0.000754 15 1 0 -2.199861 1.461642 -0.001364 16 1 0 -3.683086 0.407895 -0.000983 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3581048 1.6760683 1.4868720 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 217.1685998301 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) = -231.689069485 A.U. after 13 cycles Convg = 0.3013D-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 0.000111747 -0.000201805 -0.000004614 2 1 0.000042316 -0.000033790 0.000001224 3 1 0.000046489 -0.000038085 0.000001659 4 6 -0.000133643 0.000216239 -0.000103938 5 1 -0.000006400 0.000045559 -0.000006413 6 1 -0.000049124 0.000043559 -0.000008401 7 6 0.000129068 -0.000161432 0.000002264 8 1 -0.000039144 0.000167198 -0.000000462 9 6 0.000036083 0.000185575 0.000423107 10 1 0.000000387 0.000004307 -0.000162110 11 6 -0.000408301 -0.000089067 -0.000166426 12 1 0.000391617 -0.000033084 0.000028795 13 1 -0.000029705 -0.000009145 -0.000004795 14 6 -0.000064908 -0.000077658 0.000000544 15 1 -0.000003301 -0.000000262 -0.000000310 16 1 -0.000023183 -0.000018110 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423107 RMS 0.000131081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000414131 RMS 0.000082353 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 12 11 13 14 16 17 15 Trust test=-3.74D-01 RLast= 6.98D-03 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.57872. Iteration 1 RMS(Cart)= 0.00057841 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 0.00000 0.00001 0.00000 0.00001 2.05365 R2 2.05365 -0.00001 -0.00002 0.00000 -0.00002 2.05363 R3 2.90161 -0.00041 -0.00143 0.00000 -0.00143 2.90018 R4 2.86121 0.00000 -0.00012 0.00000 -0.00012 2.86109 R5 2.05371 -0.00003 0.00020 0.00000 0.00020 2.05391 R6 2.05364 0.00000 -0.00002 0.00000 -0.00002 2.05362 R7 2.86121 -0.00001 -0.00004 0.00000 -0.00004 2.86118 R8 2.03439 0.00017 0.00065 0.00000 0.00065 2.03504 R9 2.48766 0.00013 0.00026 0.00000 0.00026 2.48792 R10 2.03484 -0.00001 0.00000 0.00000 0.00000 2.03484 R11 2.48800 -0.00013 -0.00020 0.00000 -0.00020 2.48780 R12 2.02746 0.00039 0.00101 0.00000 0.00101 2.02848 R13 2.02675 0.00000 0.00001 0.00000 0.00001 2.02676 R14 2.02675 0.00000 0.00000 0.00000 0.00000 2.02676 R15 2.02840 0.00002 0.00004 0.00000 0.00004 2.02844 A1 1.86191 0.00000 0.00005 0.00000 0.00005 1.86196 A2 1.90672 -0.00002 -0.00014 0.00000 -0.00014 1.90657 A3 1.88981 0.00006 0.00030 0.00000 0.00030 1.89011 A4 1.90674 -0.00002 -0.00026 0.00000 -0.00026 1.90648 A5 1.88985 0.00006 0.00035 0.00000 0.00035 1.89020 A6 2.00361 -0.00008 -0.00027 0.00000 -0.00027 2.00334 A7 1.90671 -0.00001 -0.00022 0.00000 -0.00022 1.90649 A8 1.90676 -0.00003 -0.00024 0.00000 -0.00024 1.90651 A9 2.00352 -0.00006 -0.00006 0.00000 -0.00006 2.00345 A10 1.86180 0.00001 0.00011 0.00000 0.00011 1.86190 A11 1.88992 0.00003 0.00020 0.00000 0.00020 1.89012 A12 1.88993 0.00006 0.00024 0.00000 0.00024 1.89018 A13 1.99208 -0.00005 -0.00021 0.00000 -0.00021 1.99188 A14 2.21832 0.00003 0.00019 0.00000 0.00019 2.21851 A15 2.07278 0.00002 0.00002 0.00000 0.00002 2.07280 A16 1.99188 -0.00001 0.00003 0.00000 0.00003 1.99191 A17 2.21838 0.00002 0.00011 0.00000 0.00011 2.21849 A18 2.07292 -0.00001 -0.00013 0.00000 -0.00013 2.07278 A19 2.11413 0.00003 0.00010 0.00000 0.00010 2.11423 A20 2.14528 -0.00004 -0.00011 0.00000 -0.00011 2.14517 A21 2.02378 0.00002 0.00001 0.00000 0.00001 2.02379 A22 2.14518 -0.00001 -0.00006 0.00000 -0.00006 2.14512 A23 2.11411 0.00003 0.00010 0.00000 0.00010 2.11421 A24 2.02390 -0.00002 -0.00004 0.00000 -0.00004 2.02386 D1 1.11054 0.00001 0.00016 0.00000 0.00016 1.11070 D2 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D3 -1.01571 0.00002 0.00011 0.00000 0.00011 -1.01559 D4 3.14131 -0.00001 -0.00001 0.00000 -0.00001 3.14130 D5 -1.11123 -0.00002 -0.00014 0.00000 -0.00014 -1.11137 D6 1.01507 0.00000 -0.00006 0.00000 -0.00006 1.01501 D7 -1.01564 0.00000 0.00006 0.00000 0.00006 -1.01557 D8 1.01501 -0.00001 -0.00007 0.00000 -0.00007 1.01494 D9 3.14130 0.00001 0.00002 0.00000 0.00002 3.14132 D10 1.00666 0.00003 0.00044 0.00000 0.00044 1.00711 D11 -2.13490 0.00003 0.00048 0.00000 0.00048 -2.13442 D12 -1.00580 -0.00003 0.00005 0.00000 0.00005 -1.00575 D13 2.13583 -0.00003 0.00008 0.00000 0.00008 2.13591 D14 -3.14119 0.00000 0.00030 0.00000 0.00030 -3.14089 D15 0.00043 0.00000 0.00034 0.00000 0.00034 0.00077 D16 3.14020 0.00006 0.00149 0.00000 0.00149 -3.14149 D17 0.00281 -0.00005 -0.00010 0.00000 -0.00010 0.00271 D18 1.00485 0.00008 0.00168 0.00000 0.00168 1.00653 D19 -2.13253 -0.00002 0.00008 0.00000 0.00008 -2.13245 D20 -1.00758 0.00002 0.00132 0.00000 0.00132 -1.00626 D21 2.13823 -0.00008 -0.00027 0.00000 -0.00027 2.13795 D22 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D23 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14154 D24 3.14158 0.00000 0.00003 0.00000 0.00003 -3.14158 D25 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 D26 3.14009 0.00003 0.00004 0.00000 0.00004 3.14014 D27 -0.00245 0.00005 0.00042 0.00000 0.00042 -0.00203 D28 0.00288 -0.00008 -0.00162 0.00000 -0.00162 0.00127 D29 -3.13966 -0.00006 -0.00124 0.00000 -0.00124 -3.14089 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-4.821770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317587 0.443365 -0.216101 2 1 0 0.015972 1.010376 0.648917 3 1 0 0.019312 0.987330 -1.094507 4 6 0 0.340703 -0.942856 -0.196605 5 1 0 0.003995 -1.486793 0.682071 6 1 0 0.006808 -1.509950 -1.061419 7 6 0 -1.831519 0.427025 -0.218709 8 1 0 -2.282255 1.404948 -0.233128 9 6 0 1.854685 -0.926691 -0.194367 10 1 0 2.305295 -1.904565 -0.180733 11 6 0 2.637747 0.131537 -0.204317 12 1 0 3.706467 0.031246 -0.200217 13 1 0 2.260544 1.135446 -0.217363 14 6 0 -2.614527 -0.631289 -0.205412 15 1 0 -2.237183 -1.635122 -0.190750 16 1 0 -3.683237 -0.531072 -0.208758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086747 0.000000 3 H 1.086736 1.743579 0.000000 4 C 1.534710 2.153015 2.152937 0.000000 5 H 2.153054 2.497418 3.045940 1.086882 0.000000 6 H 2.152960 3.045879 2.497531 1.086731 1.743646 7 C 1.514022 2.122804 2.122862 2.568193 2.800574 8 H 2.187430 2.493098 2.492707 3.520430 3.798249 9 C 2.568325 2.800753 2.800414 1.514069 2.122949 10 H 3.520446 3.798183 3.797862 2.187408 2.492979 11 C 2.971763 2.893798 2.894999 2.535900 3.215793 12 H 4.045134 3.911454 3.912667 3.503891 4.097703 13 H 2.669408 2.409188 2.411316 2.829410 3.574512 14 C 2.535927 3.216282 3.216757 2.971622 2.894161 15 H 2.829417 3.574969 3.575724 2.669225 2.409709 16 H 3.503880 4.098270 4.098654 4.044973 3.911861 6 7 8 9 10 6 H 0.000000 7 C 2.800265 0.000000 8 H 3.797698 1.076896 0.000000 9 C 2.122879 3.926988 4.748927 0.000000 10 H 2.492863 4.748788 5.656963 1.076788 0.000000 11 C 3.217288 4.479047 5.082206 1.316485 2.063200 12 H 4.099320 5.552141 6.144341 2.084892 2.389775 13 H 3.576294 4.152932 4.550814 2.101823 3.040561 14 C 2.894165 1.316551 2.063355 4.478977 5.081976 15 H 2.410235 2.101855 3.040700 4.152742 4.550473 16 H 3.911735 2.084923 2.389878 5.552053 6.144085 11 12 13 14 15 11 C 0.000000 12 H 1.073423 0.000000 13 H 1.072513 1.819407 0.000000 14 C 5.307380 6.355622 5.185346 0.000000 15 H 5.185191 6.172831 5.282642 1.072513 0.000000 16 H 6.355620 7.411072 6.172997 1.073404 1.819429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352737 0.681569 0.000647 2 1 0 0.036639 1.248552 -0.870921 3 1 0 0.036848 1.247967 0.872658 4 6 0 -0.352683 -0.681413 0.000364 5 1 0 -0.036985 -1.247780 -0.871918 6 1 0 -0.036254 -1.248494 0.871729 7 6 0 1.865223 0.613386 0.000367 8 1 0 2.349216 1.575392 0.001260 9 6 0 -1.865224 -0.613399 0.001016 10 1 0 -2.349088 -1.575350 0.000906 11 6 0 -2.611563 0.471085 -0.001069 12 1 0 -3.683097 0.407436 -0.001690 13 1 0 -2.200173 1.461561 -0.001734 14 6 0 2.611496 -0.471225 -0.000894 15 1 0 2.199963 -1.461641 -0.001846 16 1 0 3.683016 -0.407659 -0.001026 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3622122 1.6763851 1.4871945 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 217.1859237928 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) = -231.689070395 A.U. after 13 cycles Convg = 0.3189D-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 0.000036271 0.000015525 0.000000609 2 1 -0.000009342 0.000007099 -0.000004936 3 1 -0.000009597 0.000014490 -0.000001330 4 6 -0.000037603 -0.000075466 -0.000009673 5 1 0.000056811 0.000032800 -0.000073929 6 1 -0.000003269 -0.000007623 -0.000001498 7 6 -0.000113704 0.000034039 -0.000000845 8 1 0.000034192 -0.000070935 0.000002255 9 6 0.000006435 -0.000020092 0.000260054 10 1 -0.000009235 -0.000004123 -0.000075349 11 6 0.000016088 0.000019091 -0.000103786 12 1 -0.000013251 0.000000515 -0.000005150 13 1 -0.000002457 0.000000438 0.000016745 14 6 0.000051427 0.000056464 -0.000002307 15 1 -0.000003772 -0.000000100 -0.000001352 16 1 0.000001007 -0.000002122 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260054 RMS 0.000052233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093781 RMS 0.000024059 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 12 11 13 14 16 17 15 18 Eigenvalues --- 0.00230 0.00547 0.00580 0.02387 0.02528 Eigenvalues --- 0.03382 0.03806 0.04333 0.05212 0.05221 Eigenvalues --- 0.05238 0.05277 0.05425 0.09763 0.09787 Eigenvalues --- 0.13040 0.13415 0.14547 0.15931 0.15962 Eigenvalues --- 0.15996 0.16003 0.16078 0.21231 0.21812 Eigenvalues --- 0.22149 0.23393 0.28273 0.30689 0.31453 Eigenvalues --- 0.35079 0.35172 0.35238 0.36339 0.36703 Eigenvalues --- 0.36799 0.36879 0.37194 0.39070 0.42619 Eigenvalues --- 0.64342 0.800221000.000001000.000001000.00000 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=-5.32337650D-07. Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00062832 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05365 R2 2.05363 0.00001 0.00000 0.00001 0.00001 2.05364 R3 2.90018 0.00006 0.00000 0.00013 0.00013 2.90031 R4 2.86109 0.00003 0.00000 0.00013 0.00013 2.86122 R5 2.05391 -0.00009 0.00000 -0.00024 -0.00024 2.05367 R6 2.05362 0.00001 0.00000 0.00001 0.00001 2.05363 R7 2.86118 0.00000 0.00000 0.00000 0.00000 2.86118 R8 2.03504 -0.00008 0.00000 -0.00021 -0.00021 2.03483 R9 2.48792 -0.00007 0.00000 -0.00011 -0.00011 2.48781 R10 2.03484 0.00000 0.00000 0.00000 0.00000 2.03483 R11 2.48780 0.00002 0.00000 0.00005 0.00005 2.48785 R12 2.02848 -0.00001 0.00000 -0.00006 -0.00006 2.02842 R13 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 1.86196 0.00000 0.00000 -0.00004 -0.00004 1.86192 A2 1.90657 0.00000 0.00000 0.00003 0.00003 1.90660 A3 1.89011 -0.00001 0.00000 -0.00007 -0.00007 1.89004 A4 1.90648 0.00001 0.00000 0.00010 0.00010 1.90658 A5 1.89020 -0.00002 0.00000 -0.00009 -0.00009 1.89011 A6 2.00334 0.00002 0.00000 0.00006 0.00006 2.00340 A7 1.90649 0.00003 0.00000 0.00014 0.00014 1.90663 A8 1.90651 0.00000 0.00000 0.00010 0.00010 1.90661 A9 2.00345 -0.00001 0.00000 -0.00012 -0.00012 2.00333 A10 1.86190 0.00000 0.00000 0.00004 0.00004 1.86195 A11 1.89012 -0.00002 0.00000 -0.00006 -0.00006 1.89006 A12 1.89018 0.00001 0.00000 -0.00009 -0.00009 1.89009 A13 1.99188 0.00000 0.00000 -0.00001 -0.00001 1.99187 A14 2.21851 -0.00001 0.00000 -0.00006 -0.00006 2.21845 A15 2.07280 0.00001 0.00000 0.00007 0.00007 2.07287 A16 1.99191 0.00000 0.00000 -0.00004 -0.00004 1.99187 A17 2.21849 -0.00002 0.00000 -0.00009 -0.00009 2.21840 A18 2.07278 0.00002 0.00000 0.00013 0.00013 2.07291 A19 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A20 2.14517 0.00000 0.00000 -0.00002 -0.00002 2.14515 A21 2.02379 0.00000 0.00000 0.00002 0.00002 2.02381 A22 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A23 2.11421 0.00000 0.00000 0.00002 0.00002 2.11423 A24 2.02386 0.00000 0.00000 -0.00004 -0.00004 2.02381 D1 1.11070 -0.00001 0.00000 -0.00002 -0.00002 1.11068 D2 3.14121 0.00000 0.00000 0.00017 0.00017 3.14137 D3 -1.01559 0.00000 0.00000 0.00004 0.00004 -1.01555 D4 3.14130 -0.00001 0.00000 0.00001 0.00001 3.14131 D5 -1.11137 0.00000 0.00000 0.00019 0.00019 -1.11118 D6 1.01501 0.00001 0.00000 0.00007 0.00007 1.01508 D7 -1.01557 -0.00001 0.00000 0.00001 0.00001 -1.01557 D8 1.01494 0.00000 0.00000 0.00019 0.00019 1.01513 D9 3.14132 0.00001 0.00000 0.00007 0.00007 3.14139 D10 1.00711 -0.00001 0.00000 -0.00030 -0.00030 1.00681 D11 -2.13442 -0.00001 0.00000 -0.00032 -0.00032 -2.13474 D12 -1.00575 0.00001 0.00000 -0.00017 -0.00017 -1.00593 D13 2.13591 0.00001 0.00000 -0.00019 -0.00019 2.13572 D14 -3.14089 0.00000 0.00000 -0.00027 -0.00027 -3.14116 D15 0.00077 0.00000 0.00000 -0.00029 -0.00029 0.00048 D16 -3.14149 0.00003 0.00000 0.00074 0.00074 -3.14076 D17 0.00271 -0.00003 0.00000 -0.00186 -0.00186 0.00086 D18 1.00653 0.00002 0.00000 0.00068 0.00068 1.00721 D19 -2.13245 -0.00004 0.00000 -0.00191 -0.00191 -2.13436 D20 -1.00626 0.00004 0.00000 0.00071 0.00071 -1.00554 D21 2.13795 -0.00003 0.00000 -0.00188 -0.00188 2.13607 D22 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D23 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D24 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 3.14014 0.00004 0.00000 0.00143 0.00143 3.14157 D27 -0.00203 0.00005 0.00000 0.00198 0.00198 -0.00005 D28 0.00127 -0.00003 0.00000 -0.00127 -0.00127 0.00000 D29 -3.14089 -0.00002 0.00000 -0.00072 -0.00072 3.14157 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002612 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-2.661630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317527 0.443281 -0.215634 2 1 0 0.015803 1.010238 0.649503 3 1 0 0.019556 0.987370 -1.093899 4 6 0 0.340727 -0.943032 -0.196052 5 1 0 0.003896 -1.487065 0.682361 6 1 0 0.007235 -1.510075 -1.061060 7 6 0 -1.831527 0.427097 -0.218623 8 1 0 -2.282105 1.404973 -0.232828 9 6 0 1.854707 -0.926747 -0.193345 10 1 0 2.305352 -1.904611 -0.180379 11 6 0 2.637617 0.131613 -0.204911 12 1 0 3.706324 0.031490 -0.201599 13 1 0 2.260229 1.135452 -0.218073 14 6 0 -2.614546 -0.631143 -0.205892 15 1 0 -2.237267 -1.635003 -0.191493 16 1 0 -3.683253 -0.530908 -0.209471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086744 0.000000 3 H 1.086742 1.743557 0.000000 4 C 1.534779 2.153092 2.153075 0.000000 5 H 2.153124 2.497548 3.046010 1.086756 0.000000 6 H 2.153094 3.045994 2.497691 1.086735 1.743576 7 C 1.514090 2.122811 2.122857 2.568357 2.800816 8 H 2.187399 2.492931 2.492685 3.520473 3.798323 9 C 2.568282 2.800692 2.800468 1.514070 2.122810 10 H 3.520417 3.798301 3.797755 2.187380 2.493064 11 C 2.971552 2.894117 2.894281 2.535871 3.216187 12 H 4.044891 3.911811 3.911799 3.503850 4.098215 13 H 2.669069 2.409526 2.410314 2.829323 3.574831 14 C 2.535899 3.216298 3.216619 2.971702 2.894449 15 H 2.829355 3.575038 3.575532 2.669251 2.410045 16 H 3.503883 4.098291 4.098558 4.045052 3.912119 6 7 8 9 10 6 H 0.000000 7 C 2.800604 0.000000 8 H 3.797967 1.076783 0.000000 9 C 2.122817 3.927067 4.748862 0.000000 10 H 2.492509 4.748905 5.656931 1.076786 0.000000 11 C 3.216681 4.478923 5.081918 1.316513 2.063301 12 H 4.098579 5.551990 6.143998 2.084891 2.389908 13 H 3.575671 4.152618 4.550347 2.101838 3.040632 14 C 2.894403 1.316493 2.063253 4.479036 5.082103 15 H 2.410300 2.101813 3.040587 4.152817 4.550627 16 H 3.911991 2.084885 2.389853 5.552113 6.144209 11 12 13 14 15 11 C 0.000000 12 H 1.073392 0.000000 13 H 1.072515 1.819395 0.000000 14 C 5.307260 6.355509 5.185021 0.000000 15 H 5.185133 6.172809 5.282385 1.072511 0.000000 16 H 6.355498 7.410952 6.172666 1.073404 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352685 -0.681475 0.000176 2 1 0 -0.036801 -1.248266 -0.871591 3 1 0 -0.036662 -1.248149 0.871966 4 6 0 0.352738 0.681582 0.000047 5 1 0 0.036964 1.248192 -0.871891 6 1 0 0.036695 1.248465 0.871685 7 6 0 -1.865245 -0.613411 0.000234 8 1 0 -2.349104 -1.575358 0.000745 9 6 0 1.865273 0.613413 0.000270 10 1 0 2.349196 1.575331 0.000997 11 6 0 2.611421 -0.471239 -0.000348 12 1 0 3.682936 -0.407797 -0.000137 13 1 0 2.199821 -1.461629 -0.001067 14 6 0 -2.611503 0.471141 -0.000315 15 1 0 -2.200009 1.461571 -0.000834 16 1 0 -3.683024 0.407582 -0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614140 1.6764291 1.4872136 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 217.1862060898 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) = -231.689070660 A.U. after 13 cycles Convg = 0.3253D-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 -0.000007390 0.000001172 0.000003080 2 1 -0.000000624 0.000000323 -0.000000707 3 1 -0.000002939 -0.000002091 -0.000000220 4 6 -0.000004605 -0.000000818 0.000008876 5 1 -0.000001495 0.000003535 -0.000007875 6 1 -0.000002445 0.000000419 -0.000002370 7 6 0.000000342 0.000002478 0.000000651 8 1 0.000000314 0.000002325 0.000001086 9 6 0.000020297 0.000017820 -0.000001892 10 1 0.000004216 0.000003076 0.000003209 11 6 -0.000015402 -0.000020053 -0.000002986 12 1 0.000009933 -0.000000642 0.000000991 13 1 0.000000803 -0.000003574 -0.000000033 14 6 0.000000001 -0.000002355 -0.000001791 15 1 0.000000332 -0.000001259 0.000000392 16 1 -0.000001338 -0.000000357 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020297 RMS 0.000006170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022267 RMS 0.000005480 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 9 10 8 12 11 13 14 16 17 15 18 19 Trust test= 9.94D-01 RLast= 4.59D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00511 0.00580 0.02402 0.02529 Eigenvalues --- 0.03409 0.03808 0.04344 0.05213 0.05224 Eigenvalues --- 0.05248 0.05274 0.05487 0.09762 0.09838 Eigenvalues --- 0.13032 0.13443 0.14427 0.15943 0.15994 Eigenvalues --- 0.15997 0.16040 0.16082 0.21289 0.21808 Eigenvalues --- 0.22107 0.24164 0.28249 0.31002 0.31728 Eigenvalues --- 0.35052 0.35172 0.35240 0.36336 0.36682 Eigenvalues --- 0.36805 0.36890 0.37416 0.39805 0.42138 Eigenvalues --- 0.64919 0.800551000.000001000.000001000.00000 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=-1.16374411D-08. Quartic linear search produced a step of -0.00596. Iteration 1 RMS(Cart)= 0.00021663 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R2 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R3 2.90031 0.00001 0.00000 0.00003 0.00002 2.90034 R4 2.86122 0.00000 0.00000 0.00001 0.00001 2.86123 R5 2.05367 -0.00001 0.00000 -0.00003 -0.00003 2.05364 R6 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R7 2.86118 0.00002 0.00000 0.00007 0.00007 2.86124 R8 2.03483 0.00000 0.00000 0.00000 0.00000 2.03482 R9 2.48781 0.00000 0.00000 0.00000 0.00000 2.48782 R10 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R11 2.48785 -0.00002 0.00000 -0.00005 -0.00005 2.48780 R12 2.02842 0.00001 0.00000 0.00000 0.00000 2.02842 R13 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02675 R14 2.02675 0.00000 0.00000 0.00000 0.00000 2.02676 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193 A2 1.90660 0.00000 0.00000 0.00001 0.00001 1.90661 A3 1.89004 0.00000 0.00000 0.00000 0.00000 1.89005 A4 1.90658 0.00000 0.00000 0.00001 0.00001 1.90659 A5 1.89011 0.00000 0.00000 -0.00002 -0.00002 1.89009 A6 2.00340 0.00000 0.00000 -0.00001 -0.00001 2.00339 A7 1.90663 -0.00001 0.00000 -0.00004 -0.00004 1.90659 A8 1.90661 -0.00001 0.00000 -0.00003 -0.00003 1.90658 A9 2.00333 0.00002 0.00000 0.00008 0.00008 2.00341 A10 1.86195 0.00000 0.00000 -0.00002 -0.00002 1.86193 A11 1.89006 0.00000 0.00000 0.00001 0.00001 1.89006 A12 1.89009 -0.00001 0.00000 -0.00001 -0.00001 1.89008 A13 1.99187 0.00000 0.00000 -0.00001 -0.00001 1.99186 A14 2.21845 0.00000 0.00000 -0.00001 -0.00001 2.21843 A15 2.07287 0.00000 0.00000 0.00003 0.00003 2.07289 A16 1.99187 0.00000 0.00000 0.00000 0.00000 1.99186 A17 2.21840 0.00001 0.00000 0.00005 0.00005 2.21845 A18 2.07291 -0.00001 0.00000 -0.00005 -0.00005 2.07287 A19 2.11423 0.00000 0.00000 0.00001 0.00001 2.11423 A20 2.14515 0.00000 0.00000 0.00000 0.00000 2.14514 A21 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A22 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A23 2.11423 0.00000 0.00000 0.00001 0.00001 2.11424 A24 2.02381 0.00000 0.00000 -0.00001 -0.00001 2.02380 D1 1.11068 0.00000 0.00000 0.00010 0.00010 1.11078 D2 3.14137 0.00000 0.00000 0.00004 0.00004 3.14142 D3 -1.01555 0.00000 0.00000 0.00006 0.00006 -1.01549 D4 3.14131 0.00000 0.00000 0.00012 0.00012 3.14143 D5 -1.11118 0.00000 0.00000 0.00007 0.00007 -1.11111 D6 1.01508 0.00000 0.00000 0.00009 0.00009 1.01517 D7 -1.01557 0.00000 0.00000 0.00009 0.00009 -1.01547 D8 1.01513 0.00000 0.00000 0.00004 0.00004 1.01517 D9 3.14139 0.00000 0.00000 0.00006 0.00006 3.14145 D10 1.00681 0.00000 0.00000 -0.00016 -0.00015 1.00665 D11 -2.13474 0.00000 0.00000 -0.00017 -0.00017 -2.13491 D12 -1.00593 0.00000 0.00000 -0.00016 -0.00016 -1.00609 D13 2.13572 0.00000 0.00000 -0.00018 -0.00017 2.13554 D14 -3.14116 0.00000 0.00000 -0.00015 -0.00014 -3.14131 D15 0.00048 0.00000 0.00000 -0.00016 -0.00016 0.00032 D16 -3.14076 0.00000 0.00000 -0.00034 -0.00034 -3.14110 D17 0.00086 0.00000 0.00001 -0.00038 -0.00037 0.00049 D18 1.00721 0.00000 0.00000 -0.00035 -0.00035 1.00686 D19 -2.13436 0.00000 0.00001 -0.00039 -0.00038 -2.13474 D20 -1.00554 0.00000 0.00000 -0.00033 -0.00033 -1.00588 D21 2.13607 0.00000 0.00001 -0.00037 -0.00036 2.13572 D22 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D23 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D24 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D25 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D27 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00002 D28 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D29 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-5.828149D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5348 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5141 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5141 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0725 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6802 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2402 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.2916 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.239 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.2953 -DE/DX = 0.0 ! ! A6 A(4,1,7) 114.7864 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.242 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2408 -DE/DX = 0.0 ! ! A9 A(1,4,9) 114.7824 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6816 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.2922 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.294 -DE/DX = 0.0 ! ! A13 A(1,7,8) 114.1259 -DE/DX = 0.0 ! ! A14 A(1,7,14) 127.1076 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.7665 -DE/DX = 0.0 ! ! A16 A(4,9,10) 114.1256 -DE/DX = 0.0 ! ! A17 A(4,9,11) 127.1052 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.7693 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.1362 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.9079 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9559 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.9075 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1365 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.956 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.6371 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9875 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.187 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.9838 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -63.6659 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.1597 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.1876 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.1628 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 179.9883 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.6857 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -122.3115 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -57.6354 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) 122.3675 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -179.9755 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 0.0274 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -179.9522 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 0.0492 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 57.7089 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -122.2897 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -57.6134 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 122.388 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -0.0033 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 179.9969 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9997 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0001 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.9986 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -0.0026 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317527 0.443281 -0.215634 2 1 0 0.015803 1.010238 0.649503 3 1 0 0.019556 0.987370 -1.093899 4 6 0 0.340727 -0.943032 -0.196052 5 1 0 0.003896 -1.487065 0.682361 6 1 0 0.007235 -1.510075 -1.061060 7 6 0 -1.831527 0.427097 -0.218623 8 1 0 -2.282105 1.404973 -0.232828 9 6 0 1.854707 -0.926747 -0.193345 10 1 0 2.305352 -1.904611 -0.180379 11 6 0 2.637617 0.131613 -0.204911 12 1 0 3.706324 0.031490 -0.201599 13 1 0 2.260229 1.135452 -0.218073 14 6 0 -2.614546 -0.631143 -0.205892 15 1 0 -2.237267 -1.635003 -0.191493 16 1 0 -3.683253 -0.530908 -0.209471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086744 0.000000 3 H 1.086742 1.743557 0.000000 4 C 1.534779 2.153092 2.153075 0.000000 5 H 2.153124 2.497548 3.046010 1.086756 0.000000 6 H 2.153094 3.045994 2.497691 1.086735 1.743576 7 C 1.514090 2.122811 2.122857 2.568357 2.800816 8 H 2.187399 2.492931 2.492685 3.520473 3.798323 9 C 2.568282 2.800692 2.800468 1.514070 2.122810 10 H 3.520417 3.798301 3.797755 2.187380 2.493064 11 C 2.971552 2.894117 2.894281 2.535871 3.216187 12 H 4.044891 3.911811 3.911799 3.503850 4.098215 13 H 2.669069 2.409526 2.410314 2.829323 3.574831 14 C 2.535899 3.216298 3.216619 2.971702 2.894449 15 H 2.829355 3.575038 3.575532 2.669251 2.410045 16 H 3.503883 4.098291 4.098558 4.045052 3.912119 6 7 8 9 10 6 H 0.000000 7 C 2.800604 0.000000 8 H 3.797967 1.076783 0.000000 9 C 2.122817 3.927067 4.748862 0.000000 10 H 2.492509 4.748905 5.656931 1.076786 0.000000 11 C 3.216681 4.478923 5.081918 1.316513 2.063301 12 H 4.098579 5.551990 6.143998 2.084891 2.389908 13 H 3.575671 4.152618 4.550347 2.101838 3.040632 14 C 2.894403 1.316493 2.063253 4.479036 5.082103 15 H 2.410300 2.101813 3.040587 4.152817 4.550627 16 H 3.911991 2.084885 2.389853 5.552113 6.144209 11 12 13 14 15 11 C 0.000000 12 H 1.073392 0.000000 13 H 1.072515 1.819395 0.000000 14 C 5.307260 6.355509 5.185021 0.000000 15 H 5.185133 6.172809 5.282385 1.072511 0.000000 16 H 6.355498 7.410952 6.172666 1.073404 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352685 -0.681475 0.000176 2 1 0 -0.036801 -1.248266 -0.871591 3 1 0 -0.036662 -1.248149 0.871966 4 6 0 0.352738 0.681582 0.000047 5 1 0 0.036964 1.248192 -0.871891 6 1 0 0.036695 1.248465 0.871685 7 6 0 -1.865245 -0.613411 0.000234 8 1 0 -2.349104 -1.575358 0.000745 9 6 0 1.865273 0.613413 0.000270 10 1 0 2.349196 1.575331 0.000997 11 6 0 2.611421 -0.471239 -0.000348 12 1 0 3.682936 -0.407797 -0.000137 13 1 0 2.199821 -1.461629 -0.001067 14 6 0 -2.611503 0.471141 -0.000315 15 1 0 -2.200009 1.461571 -0.000834 16 1 0 -3.683024 0.407582 -0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614140 1.6764291 1.4872136 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27680 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48548 1.51032 1.51823 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02910 2.21541 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433086 0.384246 0.384250 0.253787 -0.043988 -0.043994 2 H 0.384246 0.508637 -0.029543 -0.043991 -0.002967 0.003389 3 H 0.384250 -0.029543 0.508618 -0.043998 0.003388 -0.002965 4 C 0.253787 -0.043991 -0.043998 5.433101 0.384244 0.384254 5 H -0.043988 -0.002967 0.003388 0.384244 0.508624 -0.029540 6 H -0.043994 0.003389 -0.002965 0.384254 -0.029540 0.508623 7 C 0.277199 -0.048092 -0.048077 -0.068931 -0.000250 -0.000254 8 H -0.042503 -0.000713 -0.000716 0.002377 -0.000004 -0.000004 9 C -0.068943 -0.000252 -0.000252 0.277185 -0.048091 -0.048085 10 H 0.002377 -0.000004 -0.000004 -0.042506 -0.000711 -0.000718 11 C -0.005783 0.000895 0.000900 -0.070127 0.000960 0.000967 12 H 0.000057 -0.000017 -0.000017 0.002532 -0.000051 -0.000051 13 H 0.000771 0.000416 0.000413 -0.002792 0.000052 0.000052 14 C -0.070121 0.000961 0.000965 -0.005776 0.000896 0.000899 15 H -0.002792 0.000052 0.000052 0.000772 0.000415 0.000414 16 H 0.002532 -0.000051 -0.000051 0.000057 -0.000017 -0.000017 7 8 9 10 11 12 1 C 0.277199 -0.042503 -0.068943 0.002377 -0.005783 0.000057 2 H -0.048092 -0.000713 -0.000252 -0.000004 0.000895 -0.000017 3 H -0.048077 -0.000716 -0.000252 -0.000004 0.000900 -0.000017 4 C -0.068931 0.002377 0.277185 -0.042506 -0.070127 0.002532 5 H -0.000250 -0.000004 -0.048091 -0.000711 0.000960 -0.000051 6 H -0.000254 -0.000004 -0.048085 -0.000718 0.000967 -0.000051 7 C 5.232685 0.404360 0.003224 -0.000038 0.000026 0.000000 8 H 0.404360 0.462467 -0.000038 0.000000 0.000003 0.000000 9 C 0.003224 -0.000038 5.232711 0.404360 0.547290 -0.051213 10 H -0.000038 0.000000 0.404360 0.462457 -0.044723 -0.002737 11 C 0.000026 0.000003 0.547290 -0.044723 5.208952 0.397389 12 H 0.000000 0.000000 -0.051213 -0.002737 0.397389 0.465042 13 H 0.000024 0.000004 -0.051205 0.002247 0.399105 -0.022283 14 C 0.547286 -0.044731 0.000025 0.000003 -0.000006 0.000000 15 H -0.051208 0.002247 0.000024 0.000004 -0.000001 0.000000 16 H -0.051214 -0.002738 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000771 -0.070121 -0.002792 0.002532 2 H 0.000416 0.000961 0.000052 -0.000051 3 H 0.000413 0.000965 0.000052 -0.000051 4 C -0.002792 -0.005776 0.000772 0.000057 5 H 0.000052 0.000896 0.000415 -0.000017 6 H 0.000052 0.000899 0.000414 -0.000017 7 C 0.000024 0.547286 -0.051208 -0.051214 8 H 0.000004 -0.044731 0.002247 -0.002738 9 C -0.051205 0.000025 0.000024 0.000000 10 H 0.002247 0.000003 0.000004 0.000000 11 C 0.399105 -0.000006 -0.000001 0.000000 12 H -0.022283 0.000000 0.000000 0.000000 13 H 0.465834 -0.000001 0.000000 0.000000 14 C -0.000001 5.208949 0.399105 0.397391 15 H 0.000000 0.399105 0.465837 -0.022283 16 H 0.000000 0.397391 -0.022283 0.465045 Mulliken atomic charges: 1 1 C -0.460182 2 H 0.227035 3 H 0.227037 4 C -0.460187 5 H 0.227040 6 H 0.227029 7 C -0.196740 8 H 0.219989 9 C -0.196741 10 H 0.219993 11 C -0.435846 12 H 0.211348 13 H 0.207364 14 C -0.435844 15 H 0.207361 16 H 0.211346 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006110 2 H 0.000000 3 H 0.000000 4 C -0.006118 5 H 0.000000 6 H 0.000000 7 C 0.023248 8 H 0.000000 9 C 0.023252 10 H 0.000000 11 C -0.017134 12 H 0.000000 13 H 0.000000 14 C -0.017137 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9383 ZZ= -42.4109 XY= 0.3891 XZ= 0.0005 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5237 XY= 0.3891 XZ= 0.0005 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0001 ZZZ= 0.0007 XYY= 0.0004 XXY= -0.0001 XXZ= 0.0029 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0002 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3918 YYYY= -164.3785 ZZZZ= -56.7002 XXXY= -0.1445 XXXZ= 0.0085 YYYX= 3.2404 YYYZ= 0.0024 ZZZX= 0.0004 ZZZY= -0.0005 XXYY= -168.3084 XXZZ= -184.6161 YYZZ= -37.7092 XXYZ= 0.0028 YYXZ= 0.0003 ZZXY= 0.1448 N-N= 2.171862060898D+02 E-N=-9.725185372538D+02 KE= 2.312755640998D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt hf/3-21g geom=connectivity||opt||0,1|C,-0.3175266739,0.4432809479,-0.215634195 |H,0.0158028802,1.0102384554,0.6495032427|H,0.0195556091,0.9873700714, -1.0938994404|C,0.340727424,-0.9430321764,-0.1960524192|H,0.0038958257 ,-1.4870650293,0.6823614108|H,0.0072351117,-1.5100748284,-1.0610596645 |C,-1.8315273613,0.4270974512,-0.2186234583|H,-2.2821051976,1.40497285 84,-0.2328277231|C,1.8547073706,-0.9267465744,-0.1933452425|H,2.305352 2599,-1.9046112179,-0.1803792047|C,2.6376166407,0.1316132952,-0.204910 9713|H,3.706323875,0.0314897238,-0.2015986128|H,2.2602285207,1.1354523 083,-0.2180729374|C,-2.6145462198,-0.6311434234,-0.2058922635|H,-2.237 2673705,-1.635002591,-0.1914927865|H,-3.6832534844,-0.5309076609,-0.20 94713942||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6890707|RMSD=3.25 3e-009|RMSF=6.170e-006|Thermal=0.|Dipole=0.0000241,-0.0000118,-0.00002 71|PG=C01 [X(C6H10)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 19:24:12 2011.