Entering Link 1 = C:\G09W\l1.exe PID= 2912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\reactants\Bgauche3\bgauchereactantopti631d.chk ----------------------------------- # opt hf/6-31g(d) geom=connectivity ----------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ bgauche3reactantopti631d ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.27607 -0.9699 0.13307 C 1.6976 0.13554 -0.28715 C 0.65989 0.91634 0.48178 C -0.70286 0.95795 -0.26233 C -1.35298 -0.40204 -0.31751 C -2.53815 -0.68334 0.18156 H 3.0083 -1.48607 -0.4583 H 2.04285 -1.40284 1.0884 H 1.95705 0.53972 -1.25138 H 0.5157 0.48303 1.46448 H 1.00997 1.93643 0.61534 H -0.53652 1.3264 -1.27155 H -1.36243 1.65939 0.23659 H -0.77407 -1.17396 -0.79158 H -2.95553 -1.67073 0.12482 H -3.14269 0.06127 0.66664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,8) 1.0745 estimate D2E/DX2 ! ! R4 R(2,3) 1.5092 estimate D2E/DX2 ! ! R5 R(2,9) 1.0772 estimate D2E/DX2 ! ! R6 R(3,4) 1.5532 estimate D2E/DX2 ! ! R7 R(3,10) 1.0836 estimate D2E/DX2 ! ! R8 R(3,11) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.5084 estimate D2E/DX2 ! ! R10 R(4,12) 1.0872 estimate D2E/DX2 ! ! R11 R(4,13) 1.0844 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,14) 1.0751 estimate D2E/DX2 ! ! R14 R(6,15) 1.0735 estimate D2E/DX2 ! ! R15 R(6,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8455 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.7866 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3676 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.0225 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6648 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.3119 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.9029 estimate D2E/DX2 ! ! A8 A(2,3,10) 110.2829 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.0716 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.1728 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.4436 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.864 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.809 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.6363 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.3021 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.7277 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.7478 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.5136 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.5305 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5583 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.9049 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.7746 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.9695 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2559 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.8726 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.2065 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -0.3188 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.9849 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -117.1599 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 4.5727 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 122.8541 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 62.5191 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -175.7482 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -57.4669 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 67.6667 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -53.5744 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -170.6145 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -54.7018 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -175.9428 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 67.017 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -171.9804 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 66.7786 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -50.2615 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 120.8295 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -58.2526 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -118.5633 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 62.3547 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -0.6323 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -179.7144 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.4594 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.6464 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.4148 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.6911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276067 -0.969901 0.133073 2 6 0 1.697595 0.135543 -0.287152 3 6 0 0.659891 0.916341 0.481780 4 6 0 -0.702864 0.957951 -0.262330 5 6 0 -1.352981 -0.402036 -0.317506 6 6 0 -2.538146 -0.683338 0.181557 7 1 0 3.008296 -1.486073 -0.458298 8 1 0 2.042849 -1.402836 1.088403 9 1 0 1.957054 0.539718 -1.251379 10 1 0 0.515699 0.483031 1.464476 11 1 0 1.009970 1.936426 0.615344 12 1 0 -0.536524 1.326402 -1.271547 13 1 0 -1.362427 1.659388 0.236588 14 1 0 -0.774073 -1.173964 -0.791577 15 1 0 -2.955527 -1.670726 0.124817 16 1 0 -3.142694 0.061273 0.666643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316521 0.000000 3 C 2.508293 1.509215 0.000000 4 C 3.570293 2.537553 1.553233 0.000000 5 C 3.700740 3.097729 2.535474 1.508397 0.000000 6 C 4.822978 4.339557 3.588391 2.501824 1.316363 7 H 1.073458 2.092097 3.488602 4.447962 4.496186 8 H 1.074466 2.092358 2.767516 3.864807 3.809178 9 H 2.073024 1.077224 2.197343 2.868501 3.565859 10 H 2.642450 2.141454 1.083624 2.166173 2.729610 11 H 3.206607 2.128498 1.086724 2.159057 3.452847 12 H 3.893152 2.716333 2.161878 1.087173 2.136421 13 H 4.490269 3.458343 2.168411 1.084415 2.134614 14 H 3.193739 2.842252 2.836735 2.197780 1.075058 15 H 5.278333 5.008380 4.459999 3.483435 2.091262 16 H 5.541749 4.933927 3.901918 2.760397 2.094344 6 7 8 9 10 6 C 0.000000 7 H 5.640640 0.000000 8 H 4.724993 1.825185 0.000000 9 H 4.874012 2.416178 3.042279 0.000000 10 H 3.511733 3.713149 2.455629 3.075157 0.000000 11 H 4.431756 4.106034 3.527222 2.516429 1.754334 12 H 3.187014 4.597514 4.435231 2.614805 3.050290 13 H 2.621776 5.429550 4.658187 3.806134 2.533551 14 H 2.073562 3.809829 3.394371 3.256866 3.082032 15 H 1.073481 5.995107 5.097453 5.559985 4.299159 16 H 1.074817 6.441618 5.404752 5.469474 3.768057 11 12 13 14 15 11 H 0.000000 12 H 2.514782 0.000000 13 H 2.418362 1.751419 0.000000 14 H 3.851852 2.557075 3.071020 0.000000 15 H 5.383060 4.096851 3.693253 2.417704 0.000000 16 H 4.556692 3.485578 2.430693 3.043449 1.824398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276067 -0.969901 0.133073 2 6 0 1.697595 0.135543 -0.287152 3 6 0 0.659891 0.916341 0.481780 4 6 0 -0.702864 0.957951 -0.262330 5 6 0 -1.352981 -0.402036 -0.317506 6 6 0 -2.538146 -0.683338 0.181557 7 1 0 3.008296 -1.486073 -0.458298 8 1 0 2.042849 -1.402836 1.088403 9 1 0 1.957054 0.539718 -1.251379 10 1 0 0.515699 0.483031 1.464476 11 1 0 1.009970 1.936426 0.615344 12 1 0 -0.536524 1.326402 -1.271547 13 1 0 -1.362427 1.659388 0.236588 14 1 0 -0.774073 -1.173964 -0.791577 15 1 0 -2.955527 -1.670726 0.124817 16 1 0 -3.142694 0.061273 0.666643 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0082734 1.9295757 1.6591477 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6510609001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19514373. SCF Done: E(RHF) = -232.982462798 A.U. after 12 cycles Convg = 0.7476D-08 -V/T = 2.0005 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22790 -11.22494 -11.22439 -11.22252 -11.21490 Alpha occ. eigenvalues -- -11.21075 -1.09541 -1.04525 -0.97187 -0.86263 Alpha occ. eigenvalues -- -0.76645 -0.74708 -0.64720 -0.63213 -0.59606 Alpha occ. eigenvalues -- -0.59334 -0.54637 -0.52275 -0.50704 -0.47707 Alpha occ. eigenvalues -- -0.46792 -0.36546 -0.35021 Alpha virt. eigenvalues -- 0.18212 0.19265 0.26255 0.27503 0.27817 Alpha virt. eigenvalues -- 0.28498 0.30213 0.32690 0.33944 0.34824 Alpha virt. eigenvalues -- 0.35087 0.36058 0.40325 0.46391 0.47763 Alpha virt. eigenvalues -- 0.54167 0.55141 0.68682 0.69239 0.73854 Alpha virt. eigenvalues -- 0.74753 0.77009 0.81049 0.83476 0.86834 Alpha virt. eigenvalues -- 0.87252 0.90956 0.92149 0.94437 0.95497 Alpha virt. eigenvalues -- 0.96828 1.02490 1.11068 1.12478 1.12906 Alpha virt. eigenvalues -- 1.14008 1.17234 1.17679 1.19893 1.20538 Alpha virt. eigenvalues -- 1.22395 1.24173 1.24788 1.26403 1.32039 Alpha virt. eigenvalues -- 1.38363 1.39807 1.49541 1.54502 1.64321 Alpha virt. eigenvalues -- 1.68308 1.75843 1.79139 1.85438 1.90443 Alpha virt. eigenvalues -- 1.97686 2.00637 2.11172 2.15696 2.18562 Alpha virt. eigenvalues -- 2.20875 2.28236 2.31030 2.31687 2.38258 Alpha virt. eigenvalues -- 2.42163 2.51359 2.53319 2.58609 2.59232 Alpha virt. eigenvalues -- 2.68937 2.72612 2.78104 2.84215 2.85680 Alpha virt. eigenvalues -- 2.92315 2.97486 3.16419 3.17756 3.25982 Alpha virt. eigenvalues -- 3.27550 4.55128 4.57407 4.61767 4.76882 Alpha virt. eigenvalues -- 4.85480 4.93603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024738 0.662422 -0.047812 -0.002151 -0.000073 0.000135 2 C 0.662422 4.944736 0.356959 -0.062057 -0.003412 0.000399 3 C -0.047812 0.356959 5.098992 0.331022 -0.061498 -0.002143 4 C -0.002151 -0.062057 0.331022 5.110818 0.350066 -0.046548 5 C -0.000073 -0.003412 -0.061498 0.350066 4.945129 0.663898 6 C 0.000135 0.000399 -0.002143 -0.046548 0.663898 5.026914 7 H 0.395700 -0.038244 0.003083 -0.000114 -0.000012 0.000000 8 H 0.398129 -0.043288 -0.004557 0.000132 0.000087 0.000000 9 H -0.037248 0.391190 -0.041821 -0.000709 0.000126 -0.000005 10 H 0.000600 -0.045365 0.396732 -0.037983 -0.000464 0.001171 11 H 0.000234 -0.042373 0.401583 -0.045848 0.005313 -0.000007 12 H 0.000395 -0.003103 -0.048151 0.396486 -0.042112 -0.000534 13 H -0.000055 0.004402 -0.035709 0.403768 -0.046330 0.000468 14 H 0.002244 0.005745 -0.002250 -0.040793 0.389934 -0.035854 15 H 0.000000 0.000001 -0.000113 0.003159 -0.038647 0.396740 16 H -0.000001 -0.000001 0.000117 -0.004587 -0.043670 0.397692 7 8 9 10 11 12 1 C 0.395700 0.398129 -0.037248 0.000600 0.000234 0.000395 2 C -0.038244 -0.043288 0.391190 -0.045365 -0.042373 -0.003103 3 C 0.003083 -0.004557 -0.041821 0.396732 0.401583 -0.048151 4 C -0.000114 0.000132 -0.000709 -0.037983 -0.045848 0.396486 5 C -0.000012 0.000087 0.000126 -0.000464 0.005313 -0.042112 6 C 0.000000 0.000000 -0.000005 0.001171 -0.000007 -0.000534 7 H 0.496988 -0.028369 -0.003574 0.000096 -0.000124 0.000001 8 H -0.028369 0.497553 0.003471 0.002828 0.000089 0.000010 9 H -0.003574 0.003471 0.506501 0.003218 -0.001004 0.002232 10 H 0.000096 0.002828 0.003218 0.523616 -0.024601 0.004332 11 H -0.000124 0.000089 -0.001004 -0.024601 0.539342 -0.000860 12 H 0.000001 0.000010 0.002232 0.004332 -0.000860 0.550261 13 H 0.000002 -0.000004 -0.000092 -0.001398 -0.003537 -0.026283 14 H 0.000037 0.000012 0.000092 0.000479 -0.000011 -0.000065 15 H 0.000000 0.000000 0.000000 -0.000029 0.000002 -0.000133 16 H 0.000000 0.000000 0.000000 0.000062 -0.000007 0.000133 13 14 15 16 1 C -0.000055 0.002244 0.000000 -0.000001 2 C 0.004402 0.005745 0.000001 -0.000001 3 C -0.035709 -0.002250 -0.000113 0.000117 4 C 0.403768 -0.040793 0.003159 -0.004587 5 C -0.046330 0.389934 -0.038647 -0.043670 6 C 0.000468 -0.035854 0.396740 0.397692 7 H 0.000002 0.000037 0.000000 0.000000 8 H -0.000004 0.000012 0.000000 0.000000 9 H -0.000092 0.000092 0.000000 0.000000 10 H -0.001398 0.000479 -0.000029 0.000062 11 H -0.003537 -0.000011 0.000002 -0.000007 12 H -0.026283 -0.000065 -0.000133 0.000133 13 H 0.526578 0.003171 0.000098 0.002985 14 H 0.003171 0.487032 -0.003304 0.003313 15 H 0.000098 -0.003304 0.498337 -0.029046 16 H 0.002985 0.003313 -0.029046 0.505049 Mulliken atomic charges: 1 1 C -0.397256 2 C -0.128010 3 C -0.344434 4 C -0.354659 5 C -0.118336 6 C -0.402327 7 H 0.174530 8 H 0.173907 9 H 0.177626 10 H 0.176708 11 H 0.171811 12 H 0.167390 13 H 0.171936 14 H 0.190219 15 H 0.172935 16 H 0.167960 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048819 2 C 0.049616 3 C 0.004084 4 C -0.015333 5 C 0.071883 6 C -0.061432 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.3235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1639 Y= 0.3114 Z= -0.0631 Tot= 0.3575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6702 YY= -37.1556 ZZ= -38.7002 XY= -0.7762 XZ= -1.9530 YZ= -0.1846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1615 YY= 1.3531 ZZ= -0.1916 XY= -0.7762 XZ= -1.9530 YZ= -0.1846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2114 YYY= -0.4486 ZZZ= -0.1928 XYY= 0.0460 XXY= -4.3260 XXZ= 1.0188 XZZ= 3.6419 YZZ= 0.7626 YYZ= 0.0832 XYZ= -1.7391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -764.1893 YYYY= -214.9371 ZZZZ= -91.8440 XXXY= -9.9987 XXXZ= -27.6358 YYYX= 3.0108 YYYZ= 1.2585 ZZZX= -2.1289 ZZZY= -2.5398 XXYY= -149.1494 XXZZ= -145.0414 YYZZ= -51.6267 XXYZ= 1.1385 YYXZ= 0.0195 ZZXY= -3.0836 N-N= 2.176510609001D+02 E-N=-9.770998988213D+02 KE= 2.328721285337D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001673043 -0.001314973 -0.000491928 2 6 -0.002850408 0.003856735 0.004753183 3 6 -0.004615985 -0.001180160 -0.008165569 4 6 0.005702879 -0.004518055 0.005388143 5 6 0.001535985 0.006292828 -0.000825435 6 6 -0.001548824 -0.001469800 0.000224361 7 1 0.001245365 -0.000757288 -0.001202080 8 1 -0.000474612 -0.000571793 0.001641701 9 1 0.001126128 -0.000123242 -0.001919052 10 1 0.000661471 0.000298047 0.001168479 11 1 0.000306436 0.000553867 0.000775596 12 1 -0.000618494 0.000909432 -0.000703306 13 1 -0.000512167 0.000681370 -0.000399121 14 1 -0.000226842 -0.002246528 -0.000811922 15 1 -0.000552847 -0.001802580 -0.000188273 16 1 -0.000851127 0.001392138 0.000755224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008165569 RMS 0.002495012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004953440 RMS 0.001485865 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00655 0.01712 0.01720 Eigenvalues --- 0.03193 0.03193 0.03195 0.03195 0.04152 Eigenvalues --- 0.04153 0.05424 0.05439 0.09178 0.09184 Eigenvalues --- 0.12731 0.12732 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21977 Eigenvalues --- 0.22000 0.22000 0.27378 0.31429 0.31512 Eigenvalues --- 0.35141 0.35194 0.35466 0.35560 0.36332 Eigenvalues --- 0.36598 0.36628 0.36671 0.36794 0.36796 Eigenvalues --- 0.62806 0.62846 RFO step: Lambda=-7.12828602D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04768366 RMS(Int)= 0.00040877 Iteration 2 RMS(Cart)= 0.00072740 RMS(Int)= 0.00004754 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48786 0.00328 0.00000 0.00521 0.00521 2.49308 R2 2.02854 0.00188 0.00000 0.00509 0.00509 2.03363 R3 2.03045 0.00179 0.00000 0.00488 0.00488 2.03533 R4 2.85200 -0.00149 0.00000 -0.00472 -0.00472 2.84729 R5 2.03566 0.00194 0.00000 0.00534 0.00534 2.04099 R6 2.93518 -0.00424 0.00000 -0.01544 -0.01544 2.91975 R7 2.04775 0.00085 0.00000 0.00239 0.00239 2.05014 R8 2.05361 0.00071 0.00000 0.00202 0.00202 2.05563 R9 2.85046 -0.00121 0.00000 -0.00384 -0.00384 2.84661 R10 2.05446 0.00087 0.00000 0.00246 0.00246 2.05692 R11 2.04925 0.00057 0.00000 0.00160 0.00160 2.05085 R12 2.48757 0.00336 0.00000 0.00534 0.00534 2.49291 R13 2.03157 0.00185 0.00000 0.00504 0.00504 2.03661 R14 2.02858 0.00188 0.00000 0.00511 0.00511 2.03369 R15 2.03111 0.00178 0.00000 0.00486 0.00486 2.03597 A1 2.12661 -0.00018 0.00000 -0.00115 -0.00115 2.12546 A2 2.12558 -0.00009 0.00000 -0.00053 -0.00053 2.12504 A3 2.03100 0.00027 0.00000 0.00168 0.00168 2.03268 A4 2.18205 0.00175 0.00000 0.00791 0.00791 2.18996 A5 2.08854 -0.00198 0.00000 -0.01084 -0.01084 2.07770 A6 2.01257 0.00024 0.00000 0.00295 0.00295 2.01552 A7 1.95307 0.00467 0.00000 0.02495 0.02487 1.97794 A8 1.92480 -0.00160 0.00000 -0.00330 -0.00352 1.92128 A9 1.90366 -0.00141 0.00000 -0.00794 -0.00793 1.89573 A10 1.90542 -0.00056 0.00000 0.00430 0.00419 1.90961 A11 1.89270 -0.00133 0.00000 -0.00693 -0.00688 1.88581 A12 1.88258 0.00008 0.00000 -0.01252 -0.01257 1.87002 A13 1.95144 0.00495 0.00000 0.02637 0.02630 1.97773 A14 1.89606 -0.00093 0.00000 0.00053 0.00043 1.89649 A15 1.90768 -0.00125 0.00000 -0.00516 -0.00514 1.90254 A16 1.91511 -0.00142 0.00000 -0.00241 -0.00257 1.91254 A17 1.91546 -0.00164 0.00000 -0.00790 -0.00792 1.90754 A18 1.87647 0.00011 0.00000 -0.01289 -0.01294 1.86352 A19 2.17347 0.00105 0.00000 0.00478 0.00477 2.17824 A20 2.01687 0.00100 0.00000 0.00715 0.00714 2.02401 A21 2.09274 -0.00205 0.00000 -0.01181 -0.01182 2.08092 A22 2.12537 -0.00014 0.00000 -0.00084 -0.00084 2.12453 A23 2.12877 -0.00016 0.00000 -0.00099 -0.00099 2.12778 A24 2.02905 0.00029 0.00000 0.00183 0.00183 2.03088 D1 3.13937 0.00004 0.00000 0.00244 0.00243 -3.14139 D2 0.00360 -0.00007 0.00000 -0.00338 -0.00337 0.00024 D3 -0.00556 0.00002 0.00000 0.00185 0.00184 -0.00372 D4 -3.14133 -0.00009 0.00000 -0.00396 -0.00395 3.13790 D5 -2.04483 -0.00052 0.00000 -0.02843 -0.02846 -2.07329 D6 0.07981 0.00083 0.00000 -0.00822 -0.00825 0.07156 D7 2.14421 -0.00087 0.00000 -0.03025 -0.03023 2.11398 D8 1.09116 -0.00043 0.00000 -0.02288 -0.02289 1.06827 D9 -3.06739 0.00093 0.00000 -0.00267 -0.00268 -3.07007 D10 -1.00299 -0.00078 0.00000 -0.02470 -0.02466 -1.02764 D11 1.18101 0.00034 0.00000 0.02729 0.02737 1.20838 D12 -0.93505 -0.00041 0.00000 0.01315 0.01317 -0.92188 D13 -2.97778 0.00068 0.00000 0.03115 0.03121 -2.94658 D14 -0.95473 -0.00036 0.00000 0.01185 0.01183 -0.94290 D15 -3.07078 -0.00111 0.00000 -0.00229 -0.00237 -3.07315 D16 1.16967 -0.00002 0.00000 0.01572 0.01567 1.18533 D17 -3.00162 0.00061 0.00000 0.02834 0.02837 -2.97326 D18 1.16551 -0.00014 0.00000 0.01420 0.01417 1.17967 D19 -0.87723 0.00095 0.00000 0.03220 0.03220 -0.84503 D20 2.10887 -0.00014 0.00000 -0.00538 -0.00538 2.10349 D21 -1.01670 -0.00028 0.00000 -0.01377 -0.01381 -1.03051 D22 -2.06932 0.00096 0.00000 0.01089 0.01091 -2.05841 D23 1.08829 0.00081 0.00000 0.00250 0.00248 1.09077 D24 -0.01104 -0.00073 0.00000 -0.01096 -0.01091 -0.02195 D25 -3.13661 -0.00087 0.00000 -0.01935 -0.01934 3.12724 D26 -3.13216 -0.00008 0.00000 -0.00408 -0.00405 -3.13621 D27 0.01128 -0.00007 0.00000 -0.00405 -0.00403 0.00726 D28 -0.00724 0.00010 0.00000 0.00482 0.00480 -0.00244 D29 3.13620 0.00010 0.00000 0.00485 0.00482 3.14103 Item Value Threshold Converged? Maximum Force 0.004953 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.155171 0.001800 NO RMS Displacement 0.047412 0.001200 NO Predicted change in Energy=-3.610884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338355 -0.949882 0.140952 2 6 0 1.718679 0.134381 -0.284340 3 6 0 0.656478 0.888325 0.472956 4 6 0 -0.702651 0.932953 -0.260528 5 6 0 -1.391699 -0.405210 -0.321062 6 6 0 -2.584290 -0.661435 0.181269 7 1 0 3.090409 -1.441879 -0.451039 8 1 0 2.120777 -1.387484 1.100743 9 1 0 1.973705 0.538140 -1.253073 10 1 0 0.520854 0.452908 1.457336 11 1 0 0.994472 1.911926 0.618895 12 1 0 -0.541419 1.306233 -1.270203 13 1 0 -1.349964 1.647382 0.237840 14 1 0 -0.845784 -1.195399 -0.810012 15 1 0 -3.028540 -1.639332 0.113967 16 1 0 -3.167196 0.095573 0.679192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319279 0.000000 3 C 2.513552 1.506719 0.000000 4 C 3.599162 2.549730 1.545063 0.000000 5 C 3.797818 3.157049 2.549260 1.506364 0.000000 6 C 4.931253 4.400642 3.604082 2.505558 1.319189 7 H 1.076151 2.096193 3.493943 4.479222 4.602268 8 H 1.077049 2.096715 2.778057 3.899902 3.914573 9 H 2.071348 1.080048 2.199294 2.881650 3.617250 10 H 2.646505 2.137680 1.084890 2.162976 2.748986 11 H 3.197561 2.121315 1.087795 2.147557 3.456364 12 H 3.921034 2.730056 2.155970 1.088475 2.133748 13 H 4.512079 3.460984 2.158067 1.085262 2.127733 14 H 3.332169 2.936174 2.871359 2.202794 1.077726 15 H 5.411066 5.083385 4.482999 3.488074 2.095605 16 H 5.629722 4.980128 3.910431 2.767356 2.098495 6 7 8 9 10 6 C 0.000000 7 H 5.762908 0.000000 8 H 4.848735 1.830621 0.000000 9 H 4.926625 2.410552 3.044685 0.000000 10 H 3.537234 3.719506 2.464539 3.076419 0.000000 11 H 4.429587 4.097038 3.519496 2.520010 1.748151 12 H 3.186190 4.627453 4.468197 2.629850 3.048944 13 H 2.618663 5.452980 4.690528 3.807888 2.532567 14 H 2.071270 3.960205 3.533889 3.339308 3.118571 15 H 1.076184 6.148151 5.249060 5.624291 4.333626 16 H 1.077390 6.542079 5.508160 5.509844 3.786147 11 12 13 14 15 11 H 0.000000 12 H 2.508888 0.000000 13 H 2.389888 1.744799 0.000000 14 H 3.883786 2.561753 3.071416 0.000000 15 H 5.389900 4.096102 3.692622 2.411481 0.000000 16 H 4.541173 3.487197 2.430069 3.045208 1.829918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340755 -0.944423 0.134852 2 6 0 1.718384 0.139432 -0.287535 3 6 0 0.656411 0.890396 0.473035 4 6 0 -0.704252 0.933828 -0.257671 5 6 0 -1.391136 -0.405416 -0.318893 6 6 0 -2.582284 -0.664450 0.185418 7 1 0 3.092465 -1.434224 -0.459392 8 1 0 2.125839 -1.383870 1.094400 9 1 0 1.970789 0.545114 -1.256151 10 1 0 0.523494 0.453235 1.457012 11 1 0 0.992949 1.914347 0.619877 12 1 0 -0.545671 1.308933 -1.267089 13 1 0 -1.351787 1.646383 0.243085 14 1 0 -0.844850 -1.193919 -0.810145 15 1 0 -3.025000 -1.643000 0.117495 16 1 0 -3.165486 0.090796 0.685666 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2532472 1.8593668 1.6191400 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7848568124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=19514373. SCF Done: E(RHF) = -232.982815574 A.U. after 11 cycles Convg = 0.3961D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021914 0.000194625 -0.000108193 2 6 -0.000749018 -0.000191340 0.000710891 3 6 -0.001200252 -0.000263098 -0.001912835 4 6 0.001363450 -0.000857909 0.001645055 5 6 0.000369165 0.001056325 -0.000163299 6 6 0.000151209 -0.000137649 -0.000122699 7 1 -0.000130629 0.000390965 0.000150343 8 1 -0.000090029 -0.000052402 -0.000174689 9 1 0.000054596 -0.000354918 -0.000172561 10 1 0.000193055 -0.000068195 0.000385642 11 1 0.000051914 0.000288518 0.000219701 12 1 -0.000263452 0.000029960 -0.000378065 13 1 -0.000095376 0.000299867 0.000055297 14 1 -0.000003730 -0.000529106 0.000011309 15 1 0.000232432 0.000290028 -0.000148852 16 1 0.000138579 -0.000095670 0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912835 RMS 0.000548866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002091006 RMS 0.000375878 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.53D-04 DEPred=-3.61D-04 R= 9.77D-01 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1464D-01 Trust test= 9.77D-01 RLast= 1.05D-01 DXMaxT set to 3.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00637 0.00657 0.01703 0.01708 Eigenvalues --- 0.03191 0.03194 0.03195 0.03195 0.03967 Eigenvalues --- 0.04100 0.05334 0.05393 0.09307 0.09434 Eigenvalues --- 0.12735 0.12915 0.15325 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.21725 0.21972 Eigenvalues --- 0.22000 0.22199 0.26687 0.31207 0.31490 Eigenvalues --- 0.35045 0.35175 0.35430 0.35526 0.36324 Eigenvalues --- 0.36505 0.36643 0.36692 0.36795 0.37568 Eigenvalues --- 0.62826 0.64178 RFO step: Lambda=-1.09393106D-04 EMin= 2.45383521D-03 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.03480738 RMS(Int)= 0.00038961 Iteration 2 RMS(Cart)= 0.00068032 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49308 -0.00059 0.00004 -0.00014 -0.00010 2.49297 R2 2.03363 -0.00035 0.00003 -0.00017 -0.00014 2.03349 R3 2.03533 -0.00012 0.00003 0.00044 0.00048 2.03580 R4 2.84729 -0.00086 -0.00003 -0.00349 -0.00352 2.84377 R5 2.04099 0.00003 0.00004 0.00093 0.00097 2.04196 R6 2.91975 -0.00209 -0.00010 -0.01010 -0.01021 2.90954 R7 2.05014 0.00035 0.00002 0.00137 0.00139 2.05153 R8 2.05563 0.00032 0.00001 0.00122 0.00124 2.05687 R9 2.84661 -0.00091 -0.00003 -0.00350 -0.00353 2.84309 R10 2.05692 0.00032 0.00002 0.00131 0.00132 2.05824 R11 2.05085 0.00028 0.00001 0.00104 0.00105 2.05190 R12 2.49291 -0.00059 0.00004 -0.00010 -0.00007 2.49284 R13 2.03661 0.00038 0.00003 0.00184 0.00187 2.03848 R14 2.03369 -0.00035 0.00003 -0.00016 -0.00013 2.03357 R15 2.03597 -0.00014 0.00003 0.00037 0.00041 2.03638 A1 2.12546 -0.00024 -0.00001 -0.00170 -0.00171 2.12375 A2 2.12504 0.00013 0.00000 0.00072 0.00071 2.12576 A3 2.03268 0.00011 0.00001 0.00098 0.00099 2.03367 A4 2.18996 -0.00002 0.00005 0.00112 0.00118 2.19114 A5 2.07770 -0.00031 -0.00007 -0.00369 -0.00376 2.07394 A6 2.01552 0.00034 0.00002 0.00256 0.00258 2.01811 A7 1.97794 -0.00035 0.00017 0.00246 0.00263 1.98057 A8 1.92128 -0.00019 -0.00002 -0.00391 -0.00394 1.91734 A9 1.89573 0.00034 -0.00005 0.00247 0.00241 1.89813 A10 1.90961 0.00033 0.00003 0.00180 0.00183 1.91144 A11 1.88581 0.00004 -0.00005 0.00031 0.00026 1.88607 A12 1.87002 -0.00015 -0.00008 -0.00338 -0.00346 1.86655 A13 1.97773 -0.00034 0.00018 0.00262 0.00279 1.98053 A14 1.89649 0.00035 0.00000 0.00090 0.00090 1.89739 A15 1.90254 0.00004 -0.00003 0.00112 0.00107 1.90361 A16 1.91254 -0.00030 -0.00002 -0.00532 -0.00534 1.90720 A17 1.90754 0.00039 -0.00005 0.00325 0.00319 1.91073 A18 1.86352 -0.00012 -0.00009 -0.00290 -0.00298 1.86054 A19 2.17824 0.00005 0.00003 0.00099 0.00102 2.17926 A20 2.02401 0.00032 0.00005 0.00316 0.00321 2.02722 A21 2.08092 -0.00037 -0.00008 -0.00415 -0.00423 2.07669 A22 2.12453 -0.00020 -0.00001 -0.00137 -0.00137 2.12315 A23 2.12778 0.00006 -0.00001 0.00023 0.00022 2.12800 A24 2.03088 0.00014 0.00001 0.00114 0.00115 2.03203 D1 -3.14139 0.00017 0.00002 0.00580 0.00582 -3.13557 D2 0.00024 0.00017 -0.00002 0.00460 0.00458 0.00482 D3 -0.00372 0.00015 0.00001 0.00497 0.00498 0.00126 D4 3.13790 0.00014 -0.00003 0.00377 0.00374 -3.14154 D5 -2.07329 -0.00004 -0.00019 -0.00925 -0.00944 -2.08272 D6 0.07156 0.00000 -0.00006 -0.00808 -0.00814 0.06342 D7 2.11398 -0.00010 -0.00020 -0.01293 -0.01313 2.10085 D8 1.06827 -0.00003 -0.00015 -0.00809 -0.00824 1.06003 D9 -3.07007 0.00001 -0.00002 -0.00692 -0.00694 -3.07701 D10 -1.02764 -0.00009 -0.00017 -0.01176 -0.01193 -1.03958 D11 1.20838 -0.00050 0.00018 -0.05591 -0.05573 1.15265 D12 -0.92188 -0.00015 0.00009 -0.05151 -0.05143 -0.97330 D13 -2.94658 -0.00021 0.00021 -0.04917 -0.04896 -2.99553 D14 -0.94290 -0.00025 0.00008 -0.05391 -0.05384 -0.99673 D15 -3.07315 0.00010 -0.00002 -0.04952 -0.04954 -3.12269 D16 1.18533 0.00004 0.00011 -0.04717 -0.04707 1.13827 D17 -2.97326 -0.00027 0.00019 -0.05104 -0.05085 -3.02410 D18 1.17967 0.00009 0.00010 -0.04664 -0.04655 1.13313 D19 -0.84503 0.00002 0.00022 -0.04430 -0.04408 -0.88910 D20 2.10349 0.00005 -0.00004 0.00541 0.00538 2.10887 D21 -1.03051 0.00006 -0.00009 0.00446 0.00437 -1.02614 D22 -2.05841 0.00005 0.00007 0.00450 0.00457 -2.05384 D23 1.09077 0.00006 0.00002 0.00355 0.00357 1.09434 D24 -0.02195 -0.00004 -0.00007 -0.00016 -0.00024 -0.02218 D25 3.12724 -0.00004 -0.00013 -0.00111 -0.00124 3.12600 D26 -3.13621 -0.00009 -0.00003 -0.00329 -0.00332 -3.13953 D27 0.00726 -0.00007 -0.00003 -0.00274 -0.00276 0.00449 D28 -0.00244 -0.00009 0.00003 -0.00229 -0.00226 -0.00470 D29 3.14103 -0.00008 0.00003 -0.00173 -0.00170 3.13932 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.093611 0.001800 NO RMS Displacement 0.034716 0.001200 NO Predicted change in Energy=-5.615809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321741 -0.958439 0.156783 2 6 0 1.701312 0.117393 -0.288191 3 6 0 0.660274 0.901085 0.464579 4 6 0 -0.705031 0.947458 -0.245598 5 6 0 -1.380668 -0.393913 -0.333635 6 6 0 -2.565892 -0.675865 0.172242 7 1 0 3.062342 -1.468724 -0.434035 8 1 0 2.117067 -1.369452 1.131336 9 1 0 1.943853 0.488603 -1.273577 10 1 0 0.536965 0.488194 1.461022 11 1 0 1.012310 1.923817 0.586289 12 1 0 -0.563337 1.345237 -1.249589 13 1 0 -1.352738 1.645526 0.276114 14 1 0 -0.834084 -1.168717 -0.847982 15 1 0 -3.000376 -1.656070 0.080330 16 1 0 -3.151554 0.061067 0.696801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319224 0.000000 3 C 2.512577 1.504857 0.000000 4 C 3.599403 2.545841 1.539662 0.000000 5 C 3.777173 3.124435 2.545508 1.504497 0.000000 6 C 4.895819 4.364663 3.602829 2.504510 1.319153 7 H 1.076079 2.095100 3.491910 4.479570 4.572268 8 H 1.077301 2.097289 2.778875 3.902340 3.915605 9 H 2.069459 1.080559 2.199751 2.878172 3.565777 10 H 2.641821 2.133763 1.085625 2.160099 2.770599 11 H 3.194759 2.121934 1.088450 2.143495 3.456077 12 H 3.950757 2.749639 2.152409 1.089175 2.128765 13 H 4.505182 3.461336 2.154513 1.085820 2.128822 14 H 3.318584 2.897529 2.870540 2.204023 1.078716 15 H 5.368191 5.038537 4.481858 3.486144 2.094723 16 H 5.593565 4.952139 3.910190 2.767540 2.098772 6 7 8 9 10 6 C 0.000000 7 H 5.716049 0.000000 8 H 4.830220 1.831334 0.000000 9 H 4.876902 2.405614 3.044007 0.000000 10 H 3.555799 3.714607 2.460948 3.075284 0.000000 11 H 4.442219 4.093046 3.516132 2.527194 1.747033 12 H 3.180673 4.661443 4.496988 2.649603 3.048376 13 H 2.621333 5.449385 4.675579 3.821979 2.512847 14 H 2.069522 3.929821 3.559113 3.262633 3.155413 15 H 1.076117 6.087383 5.232111 5.556806 4.360844 16 H 1.077604 6.498581 5.476639 5.479813 3.790994 11 12 13 14 15 11 H 0.000000 12 H 2.487541 0.000000 13 H 2.401480 1.743874 0.000000 14 H 3.876863 2.560186 3.074500 0.000000 15 H 5.401225 4.088483 3.695075 2.406678 0.000000 16 H 4.562873 3.483732 2.433768 3.044567 1.830697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326863 -0.947862 0.146594 2 6 0 1.699993 0.124245 -0.298345 3 6 0 0.660659 0.906829 0.457924 4 6 0 -0.708986 0.945952 -0.244287 5 6 0 -1.380367 -0.398088 -0.323748 6 6 0 -2.561565 -0.682489 0.190114 7 1 0 3.065757 -1.457549 -0.446871 8 1 0 2.129428 -1.356257 1.123738 9 1 0 1.935371 0.492934 -1.286411 10 1 0 0.544723 0.496918 1.456480 11 1 0 1.009777 1.931207 0.574062 12 1 0 -0.574657 1.340790 -1.250449 13 1 0 -1.356064 1.643511 0.278884 14 1 0 -0.834094 -1.172714 -0.838693 15 1 0 -2.993104 -1.664531 0.104118 16 1 0 -3.146720 0.054163 0.715632 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1427055 1.8834707 1.6323607 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0969067637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=19514373. SCF Done: E(RHF) = -232.982851038 A.U. after 10 cycles Convg = 0.8377D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099129 0.000251051 0.000178488 2 6 0.000646029 -0.000245454 -0.000603605 3 6 0.000166437 0.000053060 0.000839553 4 6 -0.000204151 0.000324658 -0.000619728 5 6 -0.000470974 -0.000771792 0.000138589 6 6 0.000027808 0.000089193 -0.000028120 7 1 -0.000233844 0.000144567 0.000155813 8 1 0.000066198 0.000073385 -0.000300036 9 1 -0.000096740 -0.000120188 0.000181596 10 1 -0.000077623 -0.000077856 -0.000024400 11 1 0.000100219 -0.000070258 -0.000012160 12 1 0.000022307 0.000020094 -0.000079013 13 1 0.000040015 -0.000120211 0.000030977 14 1 -0.000129972 0.000396156 0.000239790 15 1 0.000093337 0.000299355 -0.000011120 16 1 0.000150084 -0.000245760 -0.000086625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839553 RMS 0.000280920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000609434 RMS 0.000170253 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.55D-05 DEPred=-5.62D-05 R= 6.32D-01 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.2916D-01 4.5988D-01 Trust test= 6.32D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 1 0 Eigenvalues --- 0.00319 0.00609 0.00657 0.01697 0.01702 Eigenvalues --- 0.03129 0.03193 0.03195 0.03202 0.03955 Eigenvalues --- 0.04254 0.05288 0.05379 0.09230 0.09470 Eigenvalues --- 0.12879 0.12938 0.15111 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16049 0.21417 0.21974 Eigenvalues --- 0.22044 0.22250 0.27601 0.31453 0.31835 Eigenvalues --- 0.34975 0.35189 0.35451 0.35518 0.36341 Eigenvalues --- 0.36643 0.36684 0.36786 0.36795 0.37961 Eigenvalues --- 0.62838 0.64456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.10596416D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73506 0.26494 Iteration 1 RMS(Cart)= 0.01111620 RMS(Int)= 0.00003132 Iteration 2 RMS(Cart)= 0.00005872 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49297 -0.00050 0.00003 -0.00079 -0.00076 2.49221 R2 2.03349 -0.00032 0.00004 -0.00084 -0.00080 2.03269 R3 2.03580 -0.00031 -0.00013 -0.00064 -0.00077 2.03504 R4 2.84377 0.00034 0.00093 -0.00013 0.00080 2.84456 R5 2.04196 -0.00023 -0.00026 -0.00035 -0.00060 2.04136 R6 2.90954 0.00061 0.00270 -0.00097 0.00174 2.91128 R7 2.05153 0.00002 -0.00037 0.00038 0.00001 2.05154 R8 2.05687 -0.00003 -0.00033 0.00024 -0.00009 2.05678 R9 2.84309 0.00034 0.00093 -0.00016 0.00078 2.84386 R10 2.05824 0.00008 -0.00035 0.00049 0.00014 2.05838 R11 2.05190 -0.00009 -0.00028 0.00009 -0.00019 2.05171 R12 2.49284 -0.00032 0.00002 -0.00058 -0.00056 2.49228 R13 2.03848 -0.00046 -0.00050 -0.00053 -0.00102 2.03746 R14 2.03357 -0.00031 0.00003 -0.00083 -0.00079 2.03277 R15 2.03638 -0.00029 -0.00011 -0.00062 -0.00073 2.03565 A1 2.12375 -0.00004 0.00045 -0.00068 -0.00023 2.12353 A2 2.12576 0.00006 -0.00019 0.00052 0.00033 2.12609 A3 2.03367 -0.00002 -0.00026 0.00016 -0.00011 2.03356 A4 2.19114 -0.00025 -0.00031 -0.00075 -0.00106 2.19008 A5 2.07394 0.00012 0.00100 -0.00038 0.00062 2.07456 A6 2.01811 0.00013 -0.00068 0.00113 0.00044 2.01855 A7 1.98057 0.00001 -0.00070 -0.00010 -0.00080 1.97977 A8 1.91734 0.00010 0.00104 -0.00010 0.00094 1.91828 A9 1.89813 -0.00016 -0.00064 -0.00050 -0.00114 1.89699 A10 1.91144 -0.00005 -0.00048 0.00065 0.00017 1.91161 A11 1.88607 0.00007 -0.00007 0.00029 0.00022 1.88629 A12 1.86655 0.00003 0.00092 -0.00024 0.00067 1.86723 A13 1.98053 0.00012 -0.00074 0.00029 -0.00045 1.98007 A14 1.89739 -0.00002 -0.00024 0.00092 0.00068 1.89807 A15 1.90361 -0.00005 -0.00028 -0.00040 -0.00068 1.90293 A16 1.90720 0.00006 0.00141 -0.00035 0.00106 1.90826 A17 1.91073 -0.00015 -0.00084 -0.00036 -0.00120 1.90953 A18 1.86054 0.00005 0.00079 -0.00012 0.00067 1.86122 A19 2.17926 0.00001 -0.00027 0.00018 -0.00009 2.17917 A20 2.02722 -0.00012 -0.00085 0.00019 -0.00066 2.02656 A21 2.07669 0.00011 0.00112 -0.00036 0.00076 2.07745 A22 2.12315 -0.00001 0.00036 -0.00046 -0.00009 2.12306 A23 2.12800 0.00005 -0.00006 0.00035 0.00029 2.12829 A24 2.03203 -0.00004 -0.00031 0.00011 -0.00019 2.03184 D1 -3.13557 -0.00002 -0.00154 0.00138 -0.00016 -3.13574 D2 0.00482 -0.00002 -0.00121 0.00098 -0.00024 0.00458 D3 0.00126 0.00003 -0.00132 0.00213 0.00081 0.00207 D4 -3.14154 0.00002 -0.00099 0.00173 0.00074 -3.14080 D5 -2.08272 -0.00006 0.00250 -0.00767 -0.00517 -2.08790 D6 0.06342 -0.00004 0.00216 -0.00698 -0.00482 0.05860 D7 2.10085 -0.00004 0.00348 -0.00762 -0.00414 2.09671 D8 1.06003 -0.00005 0.00218 -0.00728 -0.00510 1.05493 D9 -3.07701 -0.00004 0.00184 -0.00659 -0.00475 -3.08175 D10 -1.03958 -0.00004 0.00316 -0.00723 -0.00407 -1.04364 D11 1.15265 0.00023 0.01476 0.00317 0.01794 1.17059 D12 -0.97330 0.00010 0.01362 0.00276 0.01639 -0.95692 D13 -2.99553 0.00008 0.01297 0.00262 0.01559 -2.97995 D14 -0.99673 0.00014 0.01426 0.00289 0.01716 -0.97958 D15 -3.12269 0.00001 0.01312 0.00248 0.01561 -3.10708 D16 1.13827 -0.00001 0.01247 0.00234 0.01480 1.15307 D17 -3.02410 0.00009 0.01347 0.00267 0.01614 -3.00796 D18 1.13313 -0.00004 0.01233 0.00226 0.01460 1.14772 D19 -0.88910 -0.00006 0.01168 0.00211 0.01379 -0.87531 D20 2.10887 -0.00005 -0.00142 0.00129 -0.00013 2.10874 D21 -1.02614 -0.00006 -0.00116 0.00078 -0.00038 -1.02651 D22 -2.05384 0.00004 -0.00121 0.00242 0.00121 -2.05263 D23 1.09434 0.00003 -0.00095 0.00191 0.00096 1.09530 D24 -0.02218 0.00004 0.00006 0.00188 0.00194 -0.02024 D25 3.12600 0.00003 0.00033 0.00136 0.00169 3.12769 D26 -3.13953 -0.00005 0.00088 -0.00213 -0.00125 -3.14078 D27 0.00449 -0.00005 0.00073 -0.00207 -0.00134 0.00315 D28 -0.00470 -0.00004 0.00060 -0.00160 -0.00100 -0.00570 D29 3.13932 -0.00004 0.00045 -0.00155 -0.00110 3.13823 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.026908 0.001800 NO RMS Displacement 0.011125 0.001200 NO Predicted change in Energy=-8.065998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330735 -0.953331 0.153308 2 6 0 1.705622 0.120734 -0.288178 3 6 0 0.658808 0.894864 0.467314 4 6 0 -0.704146 0.942406 -0.249268 5 6 0 -1.385488 -0.397015 -0.329724 6 6 0 -2.573648 -0.669742 0.173545 7 1 0 3.074757 -1.456870 -0.438223 8 1 0 2.126166 -1.370099 1.124985 9 1 0 1.947613 0.497840 -1.271108 10 1 0 0.532377 0.473955 1.460009 11 1 0 1.007672 1.917564 0.597681 12 1 0 -0.557379 1.333385 -1.255280 13 1 0 -1.350851 1.645748 0.266358 14 1 0 -0.840131 -1.177202 -0.836040 15 1 0 -3.012378 -1.648036 0.086469 16 1 0 -3.157541 0.072999 0.691041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318822 0.000000 3 C 2.511924 1.505279 0.000000 4 C 3.600887 2.546299 1.540582 0.000000 5 C 3.788551 3.134446 2.546246 1.504908 0.000000 6 C 4.912617 4.376093 3.603202 2.504562 1.318857 7 H 1.075654 2.094250 3.491055 4.480217 4.585723 8 H 1.076894 2.096777 2.777720 3.904730 3.923619 9 H 2.069212 1.080241 2.200173 2.876391 3.577225 10 H 2.641723 2.134812 1.085629 2.161033 2.764044 11 H 3.192178 2.121432 1.088401 2.144429 3.456092 12 H 3.943905 2.743534 2.153774 1.089250 2.129953 13 H 4.508000 3.460520 2.154748 1.085720 2.128237 14 H 3.329162 2.909579 2.870367 2.203527 1.078175 15 H 5.388501 5.052567 4.482074 3.485835 2.094049 16 H 5.609250 4.960998 3.910247 2.767525 2.098344 6 7 8 9 10 6 C 0.000000 7 H 5.735706 0.000000 8 H 4.846029 1.830567 0.000000 9 H 4.887952 2.405212 3.043409 0.000000 10 H 3.551117 3.714171 2.460272 3.076111 0.000000 11 H 4.438456 4.090568 3.512521 2.528137 1.747432 12 H 3.181100 4.652475 4.491759 2.640714 3.049423 13 H 2.620179 5.450567 4.682117 3.815935 2.518819 14 H 2.069265 3.944975 3.561145 3.281245 3.143555 15 H 1.075698 6.112697 5.249800 5.572191 4.353705 16 H 1.077217 6.515925 5.494397 5.485720 3.790458 11 12 13 14 15 11 H 0.000000 12 H 2.494817 0.000000 13 H 2.397142 1.744291 0.000000 14 H 3.879111 2.561007 3.073298 0.000000 15 H 5.397744 4.088542 3.693514 2.406525 0.000000 16 H 4.556329 3.483903 2.432699 3.043907 1.829902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335549 -0.943231 0.143949 2 6 0 1.704520 0.127568 -0.297056 3 6 0 0.659002 0.900106 0.461851 4 6 0 -0.707790 0.941183 -0.247788 5 6 0 -1.384987 -0.400738 -0.321273 6 6 0 -2.569599 -0.676177 0.188838 7 1 0 3.078211 -1.445781 -0.450128 8 1 0 2.137419 -1.358171 1.117741 9 1 0 1.940149 0.502944 -1.282191 10 1 0 0.539131 0.481343 1.456265 11 1 0 1.005060 1.924314 0.587780 12 1 0 -0.567551 1.330051 -1.255548 13 1 0 -1.354206 1.643667 0.269367 14 1 0 -0.839608 -1.180384 -0.828397 15 1 0 -3.005449 -1.656171 0.106549 16 1 0 -3.153328 0.065922 0.707438 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1966900 1.8730481 1.6272363 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0151992614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=19514373. SCF Done: E(RHF) = -232.982859241 A.U. after 9 cycles Convg = 0.9776D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031681 -0.000048914 0.000085119 2 6 0.000030619 -0.000005800 -0.000146345 3 6 0.000034651 0.000087067 0.000082768 4 6 -0.000047287 0.000151285 -0.000017357 5 6 -0.000003870 -0.000114203 -0.000022760 6 6 -0.000038960 0.000032723 0.000006599 7 1 0.000026752 -0.000023732 -0.000003260 8 1 0.000014653 -0.000003648 -0.000010261 9 1 -0.000049970 -0.000005143 0.000024170 10 1 -0.000023377 -0.000017080 -0.000059581 11 1 0.000025632 -0.000013861 0.000028563 12 1 0.000005638 -0.000019130 0.000036146 13 1 -0.000023041 -0.000016160 -0.000013957 14 1 0.000030929 0.000023712 0.000004677 15 1 -0.000004834 -0.000021372 0.000015600 16 1 -0.000009217 -0.000005744 -0.000010122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151285 RMS 0.000047049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120747 RMS 0.000033640 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.20D-06 DEPred=-8.07D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 4.92D-02 DXNew= 7.7343D-01 1.4764D-01 Trust test= 1.02D+00 RLast= 4.92D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00330 0.00521 0.00662 0.01697 0.01706 Eigenvalues --- 0.03168 0.03193 0.03195 0.03223 0.03958 Eigenvalues --- 0.04508 0.05350 0.05399 0.09274 0.09467 Eigenvalues --- 0.12821 0.12952 0.15417 0.15977 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.21880 0.21940 Eigenvalues --- 0.22156 0.22361 0.27346 0.31225 0.31515 Eigenvalues --- 0.35040 0.35201 0.35447 0.35545 0.36316 Eigenvalues --- 0.36641 0.36677 0.36746 0.36797 0.37969 Eigenvalues --- 0.62887 0.65544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.02885598D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99082 -0.00199 0.01117 Iteration 1 RMS(Cart)= 0.00224701 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49221 0.00012 0.00001 0.00013 0.00014 2.49235 R2 2.03269 0.00003 0.00001 0.00002 0.00003 2.03272 R3 2.03504 -0.00001 0.00000 -0.00008 -0.00008 2.03496 R4 2.84456 0.00011 0.00003 0.00035 0.00038 2.84495 R5 2.04136 -0.00003 -0.00001 -0.00012 -0.00013 2.04123 R6 2.91128 0.00008 0.00010 0.00025 0.00035 2.91163 R7 2.05154 -0.00005 -0.00002 -0.00010 -0.00011 2.05143 R8 2.05678 0.00000 -0.00001 0.00001 0.00000 2.05678 R9 2.84386 0.00009 0.00003 0.00029 0.00032 2.84418 R10 2.05838 -0.00004 -0.00002 -0.00007 -0.00008 2.05830 R11 2.05171 0.00000 -0.00001 -0.00001 -0.00002 2.05170 R12 2.49228 0.00005 0.00001 0.00004 0.00005 2.49233 R13 2.03746 0.00000 -0.00001 -0.00006 -0.00008 2.03738 R14 2.03277 0.00002 0.00001 -0.00001 0.00000 2.03277 R15 2.03565 0.00000 0.00000 -0.00006 -0.00006 2.03559 A1 2.12353 0.00001 0.00002 0.00003 0.00005 2.12357 A2 2.12609 0.00001 -0.00001 0.00009 0.00008 2.12617 A3 2.03356 -0.00002 -0.00001 -0.00012 -0.00013 2.03343 A4 2.19008 -0.00001 0.00000 -0.00013 -0.00013 2.18995 A5 2.07456 0.00004 0.00004 0.00020 0.00024 2.07480 A6 2.01855 -0.00003 -0.00003 -0.00008 -0.00011 2.01844 A7 1.97977 -0.00002 -0.00002 -0.00009 -0.00011 1.97966 A8 1.91828 0.00000 0.00004 -0.00023 -0.00019 1.91809 A9 1.89699 0.00000 -0.00002 0.00008 0.00006 1.89706 A10 1.91161 -0.00001 -0.00002 -0.00021 -0.00024 1.91137 A11 1.88629 0.00003 0.00000 0.00039 0.00039 1.88668 A12 1.86723 0.00000 0.00003 0.00007 0.00011 1.86733 A13 1.98007 -0.00007 -0.00003 -0.00029 -0.00031 1.97976 A14 1.89807 -0.00001 -0.00002 -0.00018 -0.00020 1.89787 A15 1.90293 0.00006 -0.00001 0.00053 0.00052 1.90345 A16 1.90826 0.00002 0.00005 -0.00013 -0.00008 1.90819 A17 1.90953 0.00000 -0.00002 0.00001 -0.00001 1.90951 A18 1.86122 -0.00001 0.00003 0.00007 0.00010 1.86132 A19 2.17917 0.00001 -0.00001 0.00007 0.00005 2.17922 A20 2.02656 -0.00004 -0.00003 -0.00025 -0.00028 2.02628 A21 2.07745 0.00003 0.00004 0.00018 0.00022 2.07767 A22 2.12306 0.00000 0.00002 -0.00003 -0.00002 2.12304 A23 2.12829 0.00001 -0.00001 0.00009 0.00008 2.12837 A24 2.03184 -0.00001 -0.00001 -0.00005 -0.00006 2.03177 D1 -3.13574 0.00001 -0.00006 0.00036 0.00030 -3.13544 D2 0.00458 0.00000 -0.00005 -0.00002 -0.00006 0.00452 D3 0.00207 0.00000 -0.00006 0.00022 0.00016 0.00223 D4 -3.14080 -0.00001 -0.00005 -0.00015 -0.00020 -3.14100 D5 -2.08790 -0.00001 0.00015 -0.00406 -0.00391 -2.09181 D6 0.05860 -0.00004 0.00014 -0.00457 -0.00444 0.05416 D7 2.09671 -0.00003 0.00018 -0.00456 -0.00438 2.09233 D8 1.05493 0.00000 0.00014 -0.00370 -0.00356 1.05137 D9 -3.08175 -0.00003 0.00012 -0.00421 -0.00409 -3.08584 D10 -1.04364 -0.00003 0.00017 -0.00420 -0.00403 -1.04767 D11 1.17059 -0.00002 0.00046 -0.00100 -0.00054 1.17005 D12 -0.95692 0.00000 0.00042 -0.00051 -0.00009 -0.95701 D13 -2.97995 -0.00002 0.00040 -0.00079 -0.00039 -2.98033 D14 -0.97958 0.00000 0.00044 -0.00049 -0.00004 -0.97962 D15 -3.10708 0.00002 0.00041 0.00000 0.00041 -3.10667 D16 1.15307 0.00000 0.00039 -0.00028 0.00011 1.15319 D17 -3.00796 -0.00001 0.00042 -0.00068 -0.00026 -3.00822 D18 1.14772 0.00001 0.00039 -0.00019 0.00019 1.14791 D19 -0.87531 -0.00001 0.00037 -0.00047 -0.00010 -0.87542 D20 2.10874 0.00003 -0.00006 0.00218 0.00212 2.11085 D21 -1.02651 0.00004 -0.00005 0.00233 0.00228 -1.02423 D22 -2.05263 -0.00001 -0.00006 0.00166 0.00159 -2.05104 D23 1.09530 0.00000 -0.00005 0.00180 0.00176 1.09706 D24 -0.02024 0.00000 -0.00002 0.00168 0.00167 -0.01858 D25 3.12769 0.00000 0.00000 0.00183 0.00183 3.12952 D26 -3.14078 0.00002 0.00005 0.00038 0.00043 -3.14035 D27 0.00315 0.00001 0.00004 0.00022 0.00026 0.00341 D28 -0.00570 0.00001 0.00003 0.00023 0.00026 -0.00544 D29 3.13823 0.00001 0.00003 0.00007 0.00010 3.13832 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009191 0.001800 NO RMS Displacement 0.002247 0.001200 NO Predicted change in Energy=-5.216297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332647 -0.952670 0.153630 2 6 0 1.705008 0.119570 -0.288929 3 6 0 0.658986 0.894190 0.467559 4 6 0 -0.704459 0.942766 -0.248415 5 6 0 -1.385995 -0.396713 -0.329412 6 6 0 -2.574897 -0.669166 0.172317 7 1 0 3.076033 -1.456591 -0.438405 8 1 0 2.131030 -1.367448 1.126728 9 1 0 1.944093 0.494939 -1.273159 10 1 0 0.532643 0.472553 1.459891 11 1 0 1.008723 1.916513 0.598541 12 1 0 -0.557770 1.334083 -1.254259 13 1 0 -1.351044 1.645906 0.267620 14 1 0 -0.839814 -1.176959 -0.834661 15 1 0 -3.013444 -1.647541 0.085237 16 1 0 -3.159553 0.073769 0.688608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318897 0.000000 3 C 2.512088 1.505480 0.000000 4 C 3.602546 2.546532 1.540766 0.000000 5 C 3.790873 3.134084 2.546279 1.505076 0.000000 6 C 4.915762 4.376350 3.604060 2.504771 1.318883 7 H 1.075669 2.094358 3.491283 4.481644 4.587474 8 H 1.076852 2.096855 2.777845 3.907442 3.928375 9 H 2.069365 1.080173 2.200228 2.874974 3.574239 10 H 2.641514 2.134808 1.085570 2.160980 2.763766 11 H 3.191071 2.121655 1.088402 2.144881 3.456412 12 H 3.945365 2.743551 2.153755 1.089206 2.130012 13 H 4.509454 3.461055 2.155289 1.085712 2.128370 14 H 3.330396 2.907736 2.869118 2.203461 1.078135 15 H 5.391495 5.052373 4.482556 3.486033 2.094062 16 H 5.612847 4.962019 3.911930 2.767789 2.098387 6 7 8 9 10 6 C 0.000000 7 H 5.738121 0.000000 8 H 4.852242 1.830469 0.000000 9 H 4.885265 2.405529 3.043499 0.000000 10 H 3.552207 3.714022 2.459968 3.076078 0.000000 11 H 4.439565 4.089848 3.510407 2.529635 1.747455 12 H 3.180711 4.653816 4.494109 2.638909 3.049237 13 H 2.620393 5.451877 4.684358 3.815318 2.519235 14 H 2.069389 3.945766 3.565003 3.276838 3.141576 15 H 1.075697 6.114932 5.256307 5.568899 4.354217 16 H 1.077186 6.518796 5.500848 5.483897 3.792917 11 12 13 14 15 11 H 0.000000 12 H 2.495195 0.000000 13 H 2.398174 1.744314 0.000000 14 H 3.878238 2.561434 3.073263 0.000000 15 H 5.398499 4.088357 3.693728 2.406725 0.000000 16 H 4.558328 3.483159 2.433014 3.043987 1.829839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337869 -0.941715 0.144305 2 6 0 1.703863 0.126784 -0.298227 3 6 0 0.659054 0.899910 0.461459 4 6 0 -0.708401 0.941163 -0.247291 5 6 0 -1.385368 -0.401084 -0.320392 6 6 0 -2.570526 -0.676355 0.188604 7 1 0 3.079925 -1.444746 -0.450148 8 1 0 2.143045 -1.354156 1.119777 9 1 0 1.936241 0.499920 -1.284910 10 1 0 0.539632 0.480950 1.455780 11 1 0 1.005681 1.923933 0.587334 12 1 0 -0.568594 1.329835 -1.255139 13 1 0 -1.354810 1.643530 0.270014 14 1 0 -0.839015 -1.180895 -0.826127 15 1 0 -3.005888 -1.656620 0.106972 16 1 0 -3.155156 0.066037 0.705706 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2023298 1.8715274 1.6263495 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9950477373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19514373. SCF Done: E(RHF) = -232.982859924 A.U. after 8 cycles Convg = 0.7243D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005667 0.000032214 0.000004076 2 6 -0.000019905 -0.000014698 0.000003191 3 6 -0.000022357 -0.000001037 -0.000000233 4 6 0.000017765 0.000032347 -0.000014057 5 6 0.000008483 0.000005393 0.000023489 6 6 0.000013714 0.000009408 -0.000011715 7 1 0.000019638 -0.000008361 -0.000007598 8 1 -0.000011273 -0.000011434 0.000013348 9 1 -0.000017507 -0.000003742 -0.000019198 10 1 -0.000003303 -0.000006604 -0.000004971 11 1 0.000001929 -0.000008142 0.000004610 12 1 -0.000006547 0.000003109 0.000006023 13 1 0.000011556 -0.000004624 0.000004744 14 1 0.000020600 -0.000018723 -0.000004643 15 1 -0.000010480 -0.000019270 -0.000004215 16 1 -0.000007978 0.000014163 0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032347 RMS 0.000013324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044148 RMS 0.000012078 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.84D-07 DEPred=-5.22D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.11D-02 DXMaxT set to 4.60D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00285 0.00331 0.00659 0.01695 0.01712 Eigenvalues --- 0.03186 0.03192 0.03201 0.03262 0.03965 Eigenvalues --- 0.04623 0.05310 0.05403 0.09280 0.09480 Eigenvalues --- 0.12939 0.13134 0.15389 0.15998 0.16000 Eigenvalues --- 0.16006 0.16025 0.16082 0.21608 0.21926 Eigenvalues --- 0.22110 0.22238 0.28243 0.31494 0.33146 Eigenvalues --- 0.35035 0.35228 0.35441 0.35675 0.36417 Eigenvalues --- 0.36643 0.36692 0.36796 0.36948 0.39370 Eigenvalues --- 0.62912 0.66739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.72748463D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54053 -0.43636 -0.06150 -0.04266 Iteration 1 RMS(Cart)= 0.00238930 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49235 0.00000 -0.00001 0.00001 0.00001 2.49236 R2 2.03272 0.00002 -0.00007 0.00014 0.00006 2.03278 R3 2.03496 0.00002 -0.00010 0.00014 0.00003 2.03499 R4 2.84495 -0.00001 0.00014 -0.00010 0.00004 2.84499 R5 2.04123 0.00001 -0.00009 0.00011 0.00001 2.04125 R6 2.91163 -0.00004 -0.00007 -0.00016 -0.00022 2.91140 R7 2.05143 0.00000 0.00000 -0.00001 -0.00001 2.05142 R8 2.05678 -0.00001 0.00004 -0.00005 -0.00001 2.05677 R9 2.84418 0.00000 0.00010 -0.00004 0.00006 2.84424 R10 2.05830 -0.00001 0.00003 -0.00003 -0.00001 2.05829 R11 2.05170 -0.00001 0.00002 -0.00005 -0.00003 2.05167 R12 2.49233 0.00000 -0.00004 0.00003 0.00000 2.49233 R13 2.03738 0.00003 -0.00007 0.00013 0.00006 2.03744 R14 2.03277 0.00002 -0.00009 0.00015 0.00006 2.03283 R15 2.03559 0.00002 -0.00009 0.00013 0.00004 2.03562 A1 2.12357 0.00000 -0.00007 0.00009 0.00002 2.12359 A2 2.12617 0.00000 0.00011 -0.00010 0.00001 2.12619 A3 2.03343 0.00000 -0.00004 0.00001 -0.00003 2.03340 A4 2.18995 0.00000 -0.00013 0.00004 -0.00009 2.18986 A5 2.07480 0.00001 0.00003 0.00005 0.00009 2.07488 A6 2.01844 0.00000 0.00010 -0.00010 0.00000 2.01844 A7 1.97966 -0.00002 -0.00003 -0.00008 -0.00011 1.97955 A8 1.91809 0.00000 -0.00017 0.00012 -0.00005 1.91804 A9 1.89706 0.00001 0.00002 -0.00006 -0.00004 1.89702 A10 1.91137 0.00001 -0.00003 0.00014 0.00011 1.91148 A11 1.88668 0.00000 0.00024 -0.00017 0.00008 1.88676 A12 1.86733 0.00000 -0.00002 0.00005 0.00003 1.86736 A13 1.97976 -0.00004 -0.00010 -0.00017 -0.00027 1.97949 A14 1.89787 0.00001 0.00000 0.00006 0.00006 1.89793 A15 1.90345 0.00001 0.00026 -0.00017 0.00009 1.90354 A16 1.90819 0.00001 -0.00016 0.00020 0.00005 1.90823 A17 1.90951 0.00002 0.00000 0.00006 0.00006 1.90958 A18 1.86132 -0.00001 0.00000 0.00003 0.00003 1.86134 A19 2.17922 0.00000 0.00006 -0.00004 0.00002 2.17924 A20 2.02628 0.00000 -0.00008 0.00001 -0.00008 2.02620 A21 2.07767 0.00001 0.00002 0.00004 0.00006 2.07773 A22 2.12304 0.00000 -0.00008 0.00007 -0.00001 2.12303 A23 2.12837 0.00000 0.00008 -0.00008 0.00000 2.12837 A24 2.03177 0.00000 -0.00001 0.00001 0.00001 2.03178 D1 -3.13544 0.00001 0.00039 0.00010 0.00049 -3.13495 D2 0.00452 0.00000 0.00014 0.00001 0.00015 0.00467 D3 0.00223 0.00001 0.00038 0.00027 0.00065 0.00288 D4 -3.14100 0.00001 0.00013 0.00019 0.00031 -3.14069 D5 -2.09181 -0.00001 -0.00306 -0.00128 -0.00433 -2.09614 D6 0.05416 -0.00001 -0.00325 -0.00107 -0.00431 0.04985 D7 2.09233 -0.00001 -0.00336 -0.00097 -0.00433 2.08800 D8 1.05137 -0.00001 -0.00281 -0.00120 -0.00400 1.04737 D9 -3.08584 -0.00001 -0.00300 -0.00098 -0.00398 -3.08982 D10 -1.04767 -0.00001 -0.00311 -0.00089 -0.00400 -1.05167 D11 1.17005 0.00000 -0.00080 0.00053 -0.00027 1.16978 D12 -0.95701 0.00000 -0.00054 0.00034 -0.00019 -0.95720 D13 -2.98033 0.00000 -0.00067 0.00036 -0.00031 -2.98064 D14 -0.97962 0.00000 -0.00053 0.00032 -0.00021 -0.97982 D15 -3.10667 0.00000 -0.00027 0.00014 -0.00013 -3.10680 D16 1.15319 0.00000 -0.00040 0.00016 -0.00025 1.15294 D17 -3.00822 -0.00001 -0.00063 0.00029 -0.00034 -3.00856 D18 1.14791 0.00000 -0.00036 0.00010 -0.00026 1.14765 D19 -0.87542 -0.00001 -0.00050 0.00012 -0.00038 -0.87580 D20 2.11085 0.00001 0.00136 0.00089 0.00225 2.11310 D21 -1.02423 0.00001 0.00138 0.00067 0.00205 -1.02218 D22 -2.05104 0.00000 0.00118 0.00100 0.00218 -2.04886 D23 1.09706 0.00000 0.00120 0.00078 0.00198 1.09904 D24 -0.01858 0.00001 0.00109 0.00118 0.00227 -0.01631 D25 3.12952 0.00001 0.00111 0.00096 0.00207 3.13159 D26 -3.14035 0.00000 -0.00004 -0.00021 -0.00025 -3.14060 D27 0.00341 0.00000 -0.00012 -0.00001 -0.00013 0.00328 D28 -0.00544 0.00000 -0.00006 0.00001 -0.00004 -0.00548 D29 3.13832 0.00000 -0.00014 0.00021 0.00008 3.13840 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009341 0.001800 NO RMS Displacement 0.002390 0.001200 NO Predicted change in Energy=-2.070346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334733 -0.951746 0.154008 2 6 0 1.704217 0.118365 -0.289622 3 6 0 0.659020 0.893232 0.467797 4 6 0 -0.704598 0.942844 -0.247523 5 6 0 -1.386400 -0.396508 -0.328973 6 6 0 -2.576147 -0.668427 0.171038 7 1 0 3.077654 -1.455799 -0.438559 8 1 0 2.135973 -1.364684 1.128494 9 1 0 1.940227 0.491819 -1.275331 10 1 0 0.533000 0.471162 1.459982 11 1 0 1.009450 1.915275 0.599069 12 1 0 -0.558226 1.334721 -1.253191 13 1 0 -1.350765 1.645823 0.269219 14 1 0 -0.839665 -1.177053 -0.833231 15 1 0 -3.014920 -1.646695 0.083503 16 1 0 -3.161365 0.074868 0.686211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318900 0.000000 3 C 2.512056 1.505503 0.000000 4 C 3.603919 2.546356 1.540648 0.000000 5 C 3.793203 3.133458 2.545980 1.505109 0.000000 6 C 4.919076 4.376388 3.604602 2.504813 1.318882 7 H 1.075703 2.094398 3.491306 4.482791 4.589323 8 H 1.076869 2.096879 2.777786 3.909853 3.933025 9 H 2.069426 1.080181 2.200254 2.873136 3.570877 10 H 2.641303 2.134790 1.085567 2.160950 2.763568 11 H 3.189713 2.121641 1.088396 2.144831 3.456255 12 H 3.946816 2.743472 2.153695 1.089202 2.130072 13 H 4.510381 3.460975 2.155240 1.085695 2.128432 14 H 3.331998 2.906020 2.867893 2.203465 1.078168 15 H 5.395064 5.052219 4.482940 3.486098 2.094083 16 H 5.616429 4.962664 3.913153 2.767841 2.098403 6 7 8 9 10 6 C 0.000000 7 H 5.740822 0.000000 8 H 4.858557 1.830498 0.000000 9 H 4.882191 2.405648 3.043566 0.000000 10 H 3.553427 3.713880 2.459621 3.076142 0.000000 11 H 4.440185 4.088800 3.508201 2.530997 1.747466 12 H 3.180100 4.655132 4.496434 2.636900 3.049233 13 H 2.620488 5.452697 4.686027 3.814182 2.519189 14 H 2.069451 3.947005 3.569032 3.272367 3.140008 15 H 1.075729 6.117880 5.263387 5.565353 4.355199 16 H 1.077205 6.521764 5.507242 5.481581 3.795274 11 12 13 14 15 11 H 0.000000 12 H 2.495099 0.000000 13 H 2.398337 1.744316 0.000000 14 H 3.877267 2.562144 3.073312 0.000000 15 H 5.398981 4.087902 3.693857 2.406803 0.000000 16 H 4.559648 3.482075 2.433117 3.044060 1.829886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340342 -0.939909 0.144718 2 6 0 1.703012 0.125957 -0.299394 3 6 0 0.658962 0.899485 0.460969 4 6 0 -0.708848 0.940880 -0.246830 5 6 0 -1.385667 -0.401508 -0.319364 6 6 0 -2.571473 -0.676313 0.188374 7 1 0 3.081953 -1.443218 -0.450118 8 1 0 2.148740 -1.349931 1.121866 9 1 0 1.931959 0.496603 -1.287825 10 1 0 0.540235 0.480691 1.455440 11 1 0 1.005983 1.923424 0.586394 12 1 0 -0.569723 1.329512 -1.254784 13 1 0 -1.354939 1.643213 0.270884 14 1 0 -0.838621 -1.181758 -0.823741 15 1 0 -3.006766 -1.656666 0.107019 16 1 0 -3.156788 0.066575 0.704024 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2105933 1.8700510 1.6256158 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9873343468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19514373. SCF Done: E(RHF) = -232.982860134 A.U. after 8 cycles Convg = 0.9376D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004406 0.000003877 -0.000022748 2 6 -0.000006290 -0.000008306 0.000036625 3 6 0.000014890 -0.000003040 -0.000024015 4 6 -0.000011031 -0.000018722 0.000005819 5 6 -0.000006168 0.000023372 -0.000006898 6 6 0.000001163 -0.000007595 -0.000013007 7 1 -0.000001609 0.000001627 0.000003447 8 1 -0.000002394 0.000001242 0.000004886 9 1 0.000001497 0.000003466 -0.000006315 10 1 0.000000117 0.000002913 0.000001902 11 1 0.000004298 0.000003433 0.000003780 12 1 -0.000002380 0.000000560 0.000002609 13 1 -0.000001251 0.000001409 0.000001457 14 1 0.000002108 -0.000008009 0.000004980 15 1 0.000000737 0.000001304 0.000004317 16 1 0.000001908 0.000002470 0.000003160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036625 RMS 0.000009669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014628 RMS 0.000004830 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.10D-07 DEPred=-2.07D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.15D-02 DXMaxT set to 4.60D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00266 0.00330 0.00666 0.01696 0.01719 Eigenvalues --- 0.03179 0.03194 0.03211 0.03269 0.03963 Eigenvalues --- 0.04702 0.05368 0.05397 0.09353 0.09497 Eigenvalues --- 0.12916 0.13070 0.15476 0.15999 0.16000 Eigenvalues --- 0.16007 0.16025 0.16109 0.21925 0.22011 Eigenvalues --- 0.22239 0.22359 0.28511 0.31495 0.32764 Eigenvalues --- 0.35065 0.35237 0.35454 0.35658 0.36409 Eigenvalues --- 0.36643 0.36702 0.36796 0.36907 0.38284 Eigenvalues --- 0.62902 0.67464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95483 0.09304 -0.04628 0.00184 -0.00342 Iteration 1 RMS(Cart)= 0.00018877 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49236 -0.00001 0.00000 -0.00002 -0.00002 2.49234 R2 2.03278 0.00000 0.00000 -0.00001 -0.00001 2.03277 R3 2.03499 0.00000 0.00000 0.00002 0.00001 2.03500 R4 2.84499 -0.00001 0.00001 -0.00004 -0.00004 2.84495 R5 2.04125 0.00001 0.00000 0.00002 0.00002 2.04126 R6 2.91140 0.00001 -0.00001 0.00003 0.00003 2.91143 R7 2.05142 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.05677 0.00001 0.00000 0.00001 0.00001 2.05679 R9 2.84424 -0.00001 0.00000 -0.00003 -0.00003 2.84421 R10 2.05829 0.00000 0.00000 -0.00001 0.00000 2.05829 R11 2.05167 0.00000 0.00000 0.00000 0.00001 2.05167 R12 2.49233 0.00000 0.00000 -0.00001 -0.00001 2.49232 R13 2.03744 0.00000 0.00000 0.00001 0.00001 2.03745 R14 2.03283 0.00000 0.00000 0.00000 -0.00001 2.03283 R15 2.03562 0.00000 0.00000 0.00001 0.00001 2.03563 A1 2.12359 0.00000 0.00000 0.00003 0.00002 2.12361 A2 2.12619 -0.00001 0.00001 -0.00004 -0.00003 2.12616 A3 2.03340 0.00000 0.00000 0.00001 0.00001 2.03341 A4 2.18986 0.00001 0.00000 0.00006 0.00006 2.18992 A5 2.07488 -0.00001 0.00000 -0.00002 -0.00003 2.07486 A6 2.01844 -0.00001 0.00000 -0.00004 -0.00003 2.01841 A7 1.97955 0.00001 0.00001 0.00004 0.00005 1.97960 A8 1.91804 0.00000 -0.00002 0.00001 -0.00001 1.91803 A9 1.89702 0.00000 0.00001 -0.00003 -0.00002 1.89700 A10 1.91148 0.00000 -0.00001 0.00000 -0.00001 1.91147 A11 1.88676 0.00000 0.00002 0.00001 0.00003 1.88679 A12 1.86736 0.00000 -0.00001 -0.00003 -0.00004 1.86732 A13 1.97949 0.00001 0.00001 0.00006 0.00006 1.97955 A14 1.89793 0.00000 -0.00001 -0.00001 -0.00002 1.89791 A15 1.90354 0.00000 0.00002 -0.00002 0.00000 1.90355 A16 1.90823 0.00000 -0.00002 0.00000 -0.00002 1.90821 A17 1.90958 0.00000 0.00001 -0.00001 -0.00001 1.90957 A18 1.86134 0.00000 -0.00001 -0.00002 -0.00002 1.86132 A19 2.17924 0.00000 0.00001 0.00000 0.00000 2.17924 A20 2.02620 0.00000 0.00000 0.00003 0.00003 2.02623 A21 2.07773 0.00000 -0.00001 -0.00002 -0.00003 2.07770 A22 2.12303 0.00000 -0.00001 0.00003 0.00002 2.12306 A23 2.12837 0.00000 0.00000 -0.00003 -0.00003 2.12834 A24 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 D1 -3.13495 0.00000 0.00001 0.00004 0.00005 -3.13490 D2 0.00467 0.00000 0.00001 0.00003 0.00004 0.00470 D3 0.00288 0.00000 0.00000 0.00001 0.00001 0.00289 D4 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D5 -2.09614 0.00000 -0.00003 -0.00006 -0.00009 -2.09623 D6 0.04985 0.00000 -0.00005 -0.00003 -0.00008 0.04977 D7 2.08800 0.00000 -0.00007 -0.00008 -0.00015 2.08786 D8 1.04737 0.00000 -0.00003 -0.00005 -0.00008 1.04729 D9 -3.08982 0.00000 -0.00005 -0.00002 -0.00006 -3.08989 D10 -1.05167 0.00000 -0.00006 -0.00007 -0.00013 -1.05180 D11 1.16978 0.00000 -0.00018 0.00005 -0.00013 1.16965 D12 -0.95720 0.00000 -0.00015 0.00002 -0.00013 -0.95733 D13 -2.98064 0.00000 -0.00015 0.00005 -0.00009 -2.98074 D14 -0.97982 0.00000 -0.00015 0.00000 -0.00015 -0.97997 D15 -3.10680 0.00000 -0.00012 -0.00003 -0.00014 -3.10694 D16 1.15294 0.00000 -0.00012 0.00001 -0.00011 1.15283 D17 -3.00856 0.00000 -0.00015 0.00004 -0.00010 -3.00866 D18 1.14765 0.00000 -0.00011 0.00001 -0.00010 1.14755 D19 -0.87580 0.00000 -0.00012 0.00005 -0.00007 -0.87586 D20 2.11310 0.00000 0.00002 0.00030 0.00031 2.11342 D21 -1.02218 0.00000 0.00003 0.00044 0.00047 -1.02171 D22 -2.04886 0.00000 0.00000 0.00032 0.00032 -2.04854 D23 1.09904 0.00000 0.00001 0.00047 0.00047 1.09951 D24 -0.01631 0.00000 -0.00002 0.00029 0.00027 -0.01603 D25 3.13159 0.00000 -0.00001 0.00044 0.00043 3.13202 D26 -3.14060 0.00000 0.00002 0.00014 0.00016 -3.14044 D27 0.00328 0.00000 0.00001 -0.00001 0.00000 0.00328 D28 -0.00548 0.00000 0.00001 0.00000 0.00000 -0.00548 D29 3.13840 0.00000 -0.00001 -0.00016 -0.00016 3.13824 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-6.993537D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3189 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0802 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5051 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0892 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3189 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0782 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0757 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.6728 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8215 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5054 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4698 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.8821 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.648 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.4197 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.8954 -DE/DX = 0.0 ! ! A9 A(2,3,11) 108.691 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.5197 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.1034 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.992 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.4164 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7435 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.0651 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.3337 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.4107 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6472 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8612 -DE/DX = 0.0 ! ! A20 A(4,5,14) 116.0928 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.0451 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.6408 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9466 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4124 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.6195 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.2673 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.165 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.9483 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -120.1 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 2.8563 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 119.6337 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.01 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -177.0338 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -60.2563 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 67.0232 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -54.8435 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -170.7783 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -56.1398 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -178.0065 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 66.0586 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -172.3778 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 65.7555 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -50.1794 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 121.072 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -58.5669 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -117.3911 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 62.9701 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -0.9342 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 179.4269 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.9431 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.188 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.3141 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334733 -0.951746 0.154008 2 6 0 1.704217 0.118365 -0.289622 3 6 0 0.659020 0.893232 0.467797 4 6 0 -0.704598 0.942844 -0.247523 5 6 0 -1.386400 -0.396508 -0.328973 6 6 0 -2.576147 -0.668427 0.171038 7 1 0 3.077654 -1.455799 -0.438559 8 1 0 2.135973 -1.364684 1.128494 9 1 0 1.940227 0.491819 -1.275331 10 1 0 0.533000 0.471162 1.459982 11 1 0 1.009450 1.915275 0.599069 12 1 0 -0.558226 1.334721 -1.253191 13 1 0 -1.350765 1.645823 0.269219 14 1 0 -0.839665 -1.177053 -0.833231 15 1 0 -3.014920 -1.646695 0.083503 16 1 0 -3.161365 0.074868 0.686211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318900 0.000000 3 C 2.512056 1.505503 0.000000 4 C 3.603919 2.546356 1.540648 0.000000 5 C 3.793203 3.133458 2.545980 1.505109 0.000000 6 C 4.919076 4.376388 3.604602 2.504813 1.318882 7 H 1.075703 2.094398 3.491306 4.482791 4.589323 8 H 1.076869 2.096879 2.777786 3.909853 3.933025 9 H 2.069426 1.080181 2.200254 2.873136 3.570877 10 H 2.641303 2.134790 1.085567 2.160950 2.763568 11 H 3.189713 2.121641 1.088396 2.144831 3.456255 12 H 3.946816 2.743472 2.153695 1.089202 2.130072 13 H 4.510381 3.460975 2.155240 1.085695 2.128432 14 H 3.331998 2.906020 2.867893 2.203465 1.078168 15 H 5.395064 5.052219 4.482940 3.486098 2.094083 16 H 5.616429 4.962664 3.913153 2.767841 2.098403 6 7 8 9 10 6 C 0.000000 7 H 5.740822 0.000000 8 H 4.858557 1.830498 0.000000 9 H 4.882191 2.405648 3.043566 0.000000 10 H 3.553427 3.713880 2.459621 3.076142 0.000000 11 H 4.440185 4.088800 3.508201 2.530997 1.747466 12 H 3.180100 4.655132 4.496434 2.636900 3.049233 13 H 2.620488 5.452697 4.686027 3.814182 2.519189 14 H 2.069451 3.947005 3.569032 3.272367 3.140008 15 H 1.075729 6.117880 5.263387 5.565353 4.355199 16 H 1.077205 6.521764 5.507242 5.481581 3.795274 11 12 13 14 15 11 H 0.000000 12 H 2.495099 0.000000 13 H 2.398337 1.744316 0.000000 14 H 3.877267 2.562144 3.073312 0.000000 15 H 5.398981 4.087902 3.693857 2.406803 0.000000 16 H 4.559648 3.482075 2.433117 3.044060 1.829886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340342 -0.939909 0.144718 2 6 0 1.703012 0.125957 -0.299394 3 6 0 0.658962 0.899485 0.460969 4 6 0 -0.708848 0.940880 -0.246830 5 6 0 -1.385667 -0.401508 -0.319364 6 6 0 -2.571473 -0.676313 0.188374 7 1 0 3.081953 -1.443218 -0.450118 8 1 0 2.148740 -1.349931 1.121866 9 1 0 1.931959 0.496603 -1.287825 10 1 0 0.540235 0.480691 1.455440 11 1 0 1.005983 1.923424 0.586394 12 1 0 -0.569723 1.329512 -1.254784 13 1 0 -1.354939 1.643213 0.270884 14 1 0 -0.838621 -1.181758 -0.823741 15 1 0 -3.006766 -1.656666 0.107019 16 1 0 -3.156788 0.066575 0.704024 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2105933 1.8700510 1.6256158 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22829 -11.22499 -11.22446 -11.22362 -11.21576 Alpha occ. eigenvalues -- -11.21213 -1.09604 -1.04543 -0.97320 -0.86317 Alpha occ. eigenvalues -- -0.76648 -0.74542 -0.64739 -0.63049 -0.59621 Alpha occ. eigenvalues -- -0.59414 -0.54709 -0.52138 -0.50835 -0.47713 Alpha occ. eigenvalues -- -0.46793 -0.36499 -0.35031 Alpha virt. eigenvalues -- 0.18261 0.19063 0.26163 0.27369 0.27725 Alpha virt. eigenvalues -- 0.28355 0.30124 0.32683 0.33895 0.34689 Alpha virt. eigenvalues -- 0.35113 0.36002 0.40890 0.46454 0.48172 Alpha virt. eigenvalues -- 0.54130 0.55105 0.68703 0.68955 0.73708 Alpha virt. eigenvalues -- 0.74940 0.77108 0.81161 0.83420 0.86664 Alpha virt. eigenvalues -- 0.86981 0.91084 0.92235 0.94380 0.95647 Alpha virt. eigenvalues -- 0.96592 1.03059 1.11131 1.12348 1.12763 Alpha virt. eigenvalues -- 1.13971 1.16992 1.17309 1.19517 1.19743 Alpha virt. eigenvalues -- 1.22225 1.23750 1.24554 1.26408 1.31774 Alpha virt. eigenvalues -- 1.38070 1.39870 1.49597 1.54175 1.64369 Alpha virt. eigenvalues -- 1.68686 1.75220 1.79435 1.84790 1.90306 Alpha virt. eigenvalues -- 1.97411 2.00231 2.11144 2.15348 2.19095 Alpha virt. eigenvalues -- 2.21220 2.27841 2.30498 2.31141 2.38047 Alpha virt. eigenvalues -- 2.42276 2.51016 2.53209 2.58656 2.59414 Alpha virt. eigenvalues -- 2.68986 2.72157 2.77922 2.84069 2.85542 Alpha virt. eigenvalues -- 2.92853 2.97957 3.16320 3.17669 3.26041 Alpha virt. eigenvalues -- 3.27408 4.54758 4.56874 4.61781 4.76405 Alpha virt. eigenvalues -- 4.85419 4.93632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025956 0.662398 -0.046607 -0.001685 0.000341 0.000095 2 C 0.662398 4.942619 0.356617 -0.059968 -0.002320 0.000349 3 C -0.046607 0.356617 5.095186 0.329799 -0.058807 -0.001794 4 C -0.001685 -0.059968 0.329799 5.108329 0.348903 -0.045929 5 C 0.000341 -0.002320 -0.058807 0.348903 4.942984 0.663162 6 C 0.000095 0.000349 -0.001794 -0.045929 0.663162 5.028462 7 H 0.395709 -0.038266 0.003010 -0.000107 -0.000011 0.000000 8 H 0.397445 -0.043253 -0.004273 0.000115 0.000050 0.000000 9 H -0.037832 0.390771 -0.041996 -0.000679 0.000107 -0.000004 10 H 0.000554 -0.046037 0.396703 -0.037776 -0.000549 0.001073 11 H -0.000223 -0.043333 0.402746 -0.047388 0.005376 -0.000014 12 H 0.000314 -0.003002 -0.048773 0.396949 -0.042688 -0.000710 13 H -0.000057 0.004421 -0.036613 0.404993 -0.047224 0.000420 14 H 0.001671 0.005019 -0.001992 -0.040302 0.390092 -0.036736 15 H 0.000000 0.000000 -0.000106 0.003089 -0.038601 0.396639 16 H -0.000001 0.000000 0.000105 -0.004340 -0.043723 0.397078 7 8 9 10 11 12 1 C 0.395709 0.397445 -0.037832 0.000554 -0.000223 0.000314 2 C -0.038266 -0.043253 0.390771 -0.046037 -0.043333 -0.003002 3 C 0.003010 -0.004273 -0.041996 0.396703 0.402746 -0.048773 4 C -0.000107 0.000115 -0.000679 -0.037776 -0.047388 0.396949 5 C -0.000011 0.000050 0.000107 -0.000549 0.005376 -0.042688 6 C 0.000000 0.000000 -0.000004 0.001073 -0.000014 -0.000710 7 H 0.496777 -0.028127 -0.003647 0.000098 -0.000128 0.000001 8 H -0.028127 0.498153 0.003496 0.002876 0.000090 0.000008 9 H -0.003647 0.003496 0.508756 0.003287 -0.000871 0.002290 10 H 0.000098 0.002876 0.003287 0.526330 -0.025526 0.004456 11 H -0.000128 0.000090 -0.000871 -0.025526 0.542401 -0.001196 12 H 0.000001 0.000008 0.002290 0.004456 -0.001196 0.552805 13 H 0.000002 -0.000004 -0.000092 -0.001688 -0.003815 -0.027200 14 H 0.000027 0.000011 0.000082 0.000407 -0.000021 -0.000143 15 H 0.000000 0.000000 0.000000 -0.000025 0.000002 -0.000136 16 H 0.000000 0.000000 0.000000 0.000056 -0.000007 0.000133 13 14 15 16 1 C -0.000057 0.001671 0.000000 -0.000001 2 C 0.004421 0.005019 0.000000 0.000000 3 C -0.036613 -0.001992 -0.000106 0.000105 4 C 0.404993 -0.040302 0.003089 -0.004340 5 C -0.047224 0.390092 -0.038601 -0.043723 6 C 0.000420 -0.036736 0.396639 0.397078 7 H 0.000002 0.000027 0.000000 0.000000 8 H -0.000004 0.000011 0.000000 0.000000 9 H -0.000092 0.000082 0.000000 0.000000 10 H -0.001688 0.000407 -0.000025 0.000056 11 H -0.003815 -0.000021 0.000002 -0.000007 12 H -0.027200 -0.000143 -0.000136 0.000133 13 H 0.528527 0.003193 0.000103 0.003024 14 H 0.003193 0.490622 -0.003404 0.003360 15 H 0.000103 -0.003404 0.497702 -0.028705 16 H 0.003024 0.003360 -0.028705 0.505056 Mulliken atomic charges: 1 1 C -0.398079 2 C -0.126015 3 C -0.343205 4 C -0.354005 5 C -0.117093 6 C -0.402091 7 H 0.174661 8 H 0.173412 9 H 0.176332 10 H 0.175759 11 H 0.171907 12 H 0.166891 13 H 0.172009 14 H 0.188113 15 H 0.173443 16 H 0.167961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050005 2 C 0.050317 3 C 0.004460 4 C -0.015105 5 C 0.071020 6 C -0.060687 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 784.4628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1426 Y= 0.3143 Z= -0.0647 Tot= 0.3512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6263 YY= -37.3389 ZZ= -38.5854 XY= -0.7983 XZ= -1.8300 YZ= -0.0832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1094 YY= 1.1779 ZZ= -0.0685 XY= -0.7983 XZ= -1.8300 YZ= -0.0832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8499 YYY= -0.1390 ZZZ= -0.1879 XYY= -0.3077 XXY= -5.0293 XXZ= 1.3573 XZZ= 3.7249 YZZ= 0.6892 YYZ= -0.0333 XYZ= -1.9420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9396 YYYY= -209.7355 ZZZZ= -91.9400 XXXY= -10.9270 XXXZ= -27.4110 YYYX= 3.5131 YYYZ= 1.5427 ZZZX= -1.9008 ZZZY= -2.3819 XXYY= -152.4408 XXZZ= -148.5473 YYZZ= -50.6854 XXYZ= 1.4017 YYXZ= 0.4588 ZZXY= -3.3436 N-N= 2.169873343468D+02 E-N=-9.757411225056D+02 KE= 2.328495447139D+02 1|1|UNPC-CHWS-LAP06|FOpt|RHF|6-31G(d)|C6H10|IR208|14-Feb-2011|0||# opt hf/6-31g(d) geom=connectivity||bgauche3reactantopti631d||0,1|C,2.3347 333365,-0.9517458984,0.1540077309|C,1.7042171917,0.1183654347,-0.28962 18699|C,0.6590198007,0.8932321713,0.4677965373|C,-0.7045980912,0.94284 43248,-0.2475228645|C,-1.3863998956,-0.3965079,-0.3289730668|C,-2.5761 474753,-0.6684272343,0.171037539|H,3.0776537915,-1.4557991337,-0.43855 9334|H,2.1359727726,-1.3646837278,1.1284941082|H,1.9402269153,0.491819 1423,-1.2753305968|H,0.5329999861,0.471162227,1.4599821107|H,1.0094500 177,1.9152754741,0.5990690856|H,-0.5582261722,1.3347212632,-1.25319149 1|H,-1.3507649031,1.6458234109,0.2692194241|H,-0.8396649023,-1.1770525 066,-0.8332311813|H,-3.0149203995,-1.6466951248,0.083502732|H,-3.16136 4923,0.0748678471,0.6862112866||Version=IA32W-G09RevB.01|State=1-A|HF= -232.9828601|RMSD=9.376e-009|RMSF=9.669e-006|Dipole=0.0567242,0.123535 9,-0.0246643|Quadrupole=-0.814184,0.8809617,-0.0667777,-0.581133,-1.36 72867,-0.0560822|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 12:59:55 2011.