Entering Link 1 = C:\G09W\l1.exe PID= 3812. 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 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\15hexadiene_react_gauche_3.chk -------------------------------- # opt hf/3-21g 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=5,11=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=5,11=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; ---------------------------- 1,5-hexadiene React_Gauche_3 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.46846 1.46003 -0.10989 H 1.5327 1.33366 -0.21489 C -0.19133 2.18669 -0.98601 H 0.30163 2.66489 -1.8108 H -1.25382 2.33202 -0.91721 C -0.15032 0.76076 1.07456 H -1.22372 0.91869 1.07932 H 0.24643 1.18849 1.99165 C 0.15032 -0.76076 1.07456 H -0.34655 -1.22897 1.91778 H -0.26745 -1.19265 0.16881 C 1.63062 -1.04525 1.12545 H 2.14422 -0.65954 1.98975 C 2.30275 -1.71024 0.21058 H 1.82463 -2.1141 -0.66294 H 3.35871 -1.88183 0.29693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 estimate D2E/DX2 ! ! R2 R(1,3) 1.3157 estimate D2E/DX2 ! ! R3 R(1,6) 1.5082 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.085 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5509 estimate D2E/DX2 ! ! R9 R(9,10) 1.085 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5082 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3157 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7035 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.3173 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.9791 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8353 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8647 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2997 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9902 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.293 estimate D2E/DX2 ! ! A9 A(1,6,9) 112.0432 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4659 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.5472 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.379 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.5472 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.379 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.0432 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4659 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9902 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.293 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3173 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.9791 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7035 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8647 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8353 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2997 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1073 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.7113 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.852 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.3294 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -178.2109 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 64.0318 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -56.1103 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 1.8282 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -115.9291 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 123.9288 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -177.6468 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.6734 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -55.2937 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 61.6797 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -177.6468 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 61.6797 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 178.6531 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.6734 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 59.9609 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -62.1397 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 117.8994 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -179.897 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.1421 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3294 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.852 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.7113 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1073 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468465 1.460028 -0.109895 2 1 0 1.532697 1.333662 -0.214888 3 6 0 -0.191332 2.186692 -0.986008 4 1 0 0.301626 2.664888 -1.810797 5 1 0 -1.253820 2.332018 -0.917215 6 6 0 -0.150324 0.760758 1.074557 7 1 0 -1.223716 0.918686 1.079322 8 1 0 0.246427 1.188495 1.991653 9 6 0 0.150324 -0.760758 1.074557 10 1 0 -0.346554 -1.228969 1.917779 11 1 0 -0.267447 -1.192648 0.168811 12 6 0 1.630620 -1.045252 1.125446 13 1 0 2.144222 -0.659537 1.989749 14 6 0 2.302746 -1.710242 0.210577 15 1 0 1.824625 -2.114101 -0.662940 16 1 0 3.358707 -1.881834 0.296930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076839 0.000000 3 C 1.315655 2.072333 0.000000 4 H 2.091074 2.415496 1.073292 0.000000 5 H 2.092463 3.042147 1.074586 1.824474 0.000000 6 C 1.508245 2.196235 2.506172 3.486436 2.766535 7 H 2.137935 3.073272 2.634245 3.705223 2.446339 8 H 2.130618 2.558201 3.170883 4.079388 3.466973 9 C 2.536933 2.821386 3.612495 4.481429 3.937517 10 H 3.465028 3.827131 4.485846 5.429967 4.641223 11 H 2.766936 3.125698 3.572022 4.373017 3.817808 12 C 3.025409 2.732273 4.268865 4.914558 4.888601 13 H 3.421874 3.034342 4.734022 5.375045 5.380198 14 C 3.676669 3.168492 4.778947 5.218447 5.500995 15 H 3.862568 3.488989 4.760807 5.145468 5.413822 16 H 4.437008 3.733053 5.549920 5.870343 6.364441 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086939 1.751133 0.000000 9 C 1.550936 2.169918 2.156360 0.000000 10 H 2.169918 2.466748 2.490224 1.084958 0.000000 11 H 2.156360 2.490224 3.042476 1.086939 1.751133 12 C 2.536933 3.465028 2.766936 1.508245 2.137935 13 H 2.849519 3.829187 2.648934 2.196235 2.556051 14 C 3.587458 4.483516 3.975343 2.506172 3.188252 15 H 3.896683 4.639576 4.521583 2.766535 3.486774 16 H 4.461087 5.427122 4.688848 3.486436 4.096626 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 3.068577 1.076839 0.000000 14 C 2.622124 1.315655 2.072333 0.000000 15 H 2.432622 2.092463 3.042147 1.074586 0.000000 16 H 3.693289 2.091074 2.415496 1.073292 1.824474 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 -1.334986 -0.389642 -0.309296 2 1 0 -0.742214 -1.129519 -0.819966 3 6 0 -2.507302 -0.722336 0.186625 4 1 0 -2.898136 -1.717893 0.096787 5 1 0 -3.125252 -0.013363 0.706462 6 6 0 -0.719933 0.985036 -0.227001 7 1 0 -1.371968 1.650418 0.329102 8 1 0 -0.616035 1.392570 -1.229277 9 6 0 0.681319 0.956964 0.437158 10 1 0 1.067299 1.968084 0.513245 11 1 0 0.573860 0.571872 1.447897 12 6 0 1.652027 0.090549 -0.325636 13 1 0 1.832375 0.388172 -1.344693 14 6 0 2.265387 -0.965700 0.163317 15 1 0 2.114650 -1.290891 1.176364 16 1 0 2.946351 -1.548676 -0.426923 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8206777 1.9672917 1.6752928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9884644756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) 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=4687201. SCF Done: E(RHF) = -231.692212226 A.U. after 12 cycles Convg = 0.2605D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17324 -11.16852 -11.16832 -11.16767 -11.15886 Alpha occ. eigenvalues -- -11.15380 -1.10030 -1.04977 -0.97768 -0.86531 Alpha occ. eigenvalues -- -0.76839 -0.74557 -0.65353 -0.63497 -0.60192 Alpha occ. eigenvalues -- -0.59842 -0.55136 -0.52046 -0.50508 -0.47497 Alpha occ. eigenvalues -- -0.46441 -0.36837 -0.35401 Alpha virt. eigenvalues -- 0.18569 0.19525 0.29148 0.29832 0.30723 Alpha virt. eigenvalues -- 0.31090 0.33153 0.36093 0.36270 0.37603 Alpha virt. eigenvalues -- 0.38087 0.39093 0.43878 0.49906 0.53049 Alpha virt. eigenvalues -- 0.59975 0.60638 0.86209 0.88127 0.94324 Alpha virt. eigenvalues -- 0.94995 0.97004 1.01324 1.02914 1.03912 Alpha virt. eigenvalues -- 1.08806 1.10522 1.11923 1.11986 1.14263 Alpha virt. eigenvalues -- 1.17698 1.19463 1.29443 1.31615 1.34761 Alpha virt. eigenvalues -- 1.35144 1.38627 1.40034 1.40921 1.43434 Alpha virt. eigenvalues -- 1.44414 1.51226 1.59668 1.65237 1.65568 Alpha virt. eigenvalues -- 1.74173 1.76717 2.01340 2.09783 2.31298 Alpha virt. eigenvalues -- 2.49203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288772 0.394874 0.545728 -0.051711 -0.055286 0.266635 2 H 0.394874 0.442245 -0.039195 -0.001974 0.002219 -0.039746 3 C 0.545728 -0.039195 5.193887 0.397028 0.399852 -0.078678 4 H -0.051711 -0.001974 0.397028 0.467173 -0.021920 0.002623 5 H -0.055286 0.002219 0.399852 -0.021920 0.473195 -0.001781 6 C 0.266635 -0.039746 -0.078678 0.002623 -0.001781 5.460029 7 H -0.049829 0.002134 0.001857 0.000053 0.002347 0.394145 8 H -0.049871 0.000065 0.000395 -0.000068 0.000084 0.383294 9 C -0.089025 -0.002050 0.000908 -0.000067 0.000002 0.250245 10 H 0.003923 0.000024 -0.000028 0.000001 -0.000001 -0.043146 11 H 0.000137 0.000289 0.000722 -0.000008 0.000035 -0.043224 12 C -0.002657 0.004595 0.000162 0.000001 -0.000002 -0.089464 13 H 0.000167 0.000102 -0.000001 0.000000 0.000000 -0.000046 14 C -0.000141 0.001464 0.000055 0.000001 -0.000001 0.000687 15 H 0.000049 0.000033 0.000003 0.000000 0.000000 0.000007 16 H 0.000004 0.000045 0.000000 0.000000 0.000000 -0.000075 7 8 9 10 11 12 1 C -0.049829 -0.049871 -0.089025 0.003923 0.000137 -0.002657 2 H 0.002134 0.000065 -0.002050 0.000024 0.000289 0.004595 3 C 0.001857 0.000395 0.000908 -0.000028 0.000722 0.000162 4 H 0.000053 -0.000068 -0.000067 0.000001 -0.000008 0.000001 5 H 0.002347 0.000084 0.000002 -0.000001 0.000035 -0.000002 6 C 0.394145 0.383294 0.250245 -0.043146 -0.043224 -0.089464 7 H 0.489899 -0.023144 -0.036924 -0.001664 -0.001339 0.003497 8 H -0.023144 0.517323 -0.049769 -0.001040 0.003342 -0.001136 9 C -0.036924 -0.049769 5.450344 0.387587 0.388055 0.270110 10 H -0.001664 -0.001040 0.387587 0.499853 -0.022515 -0.047266 11 H -0.001339 0.003342 0.388055 -0.022515 0.497162 -0.051638 12 C 0.003497 -0.001136 0.270110 -0.047266 -0.051638 5.291273 13 H -0.000034 0.001947 -0.041152 -0.000395 0.002345 0.397326 14 C -0.000049 0.000105 -0.078260 0.000751 0.001796 0.544078 15 H -0.000001 0.000004 -0.001777 0.000065 0.002361 -0.054285 16 H 0.000001 0.000001 0.002621 -0.000062 0.000067 -0.051881 13 14 15 16 1 C 0.000167 -0.000141 0.000049 0.000004 2 H 0.000102 0.001464 0.000033 0.000045 3 C -0.000001 0.000055 0.000003 0.000000 4 H 0.000000 0.000001 0.000000 0.000000 5 H 0.000000 -0.000001 0.000000 0.000000 6 C -0.000046 0.000687 0.000007 -0.000075 7 H -0.000034 -0.000049 -0.000001 0.000001 8 H 0.001947 0.000105 0.000004 0.000001 9 C -0.041152 -0.078260 -0.001777 0.002621 10 H -0.000395 0.000751 0.000065 -0.000062 11 H 0.002345 0.001796 0.002361 0.000067 12 C 0.397326 0.544078 -0.054285 -0.051881 13 H 0.461502 -0.041147 0.002301 -0.002093 14 C -0.041147 5.192458 0.399382 0.396051 15 H 0.002301 0.399382 0.464740 -0.021429 16 H -0.002093 0.396051 -0.021429 0.466562 Mulliken atomic charges: 1 1 C -0.201767 2 H 0.234877 3 C -0.422695 4 H 0.208867 5 H 0.201258 6 C -0.461505 7 H 0.219051 8 H 0.218466 9 C -0.450847 10 H 0.223912 11 H 0.222415 12 C -0.212714 13 H 0.219178 14 C -0.417232 15 H 0.208547 16 H 0.210189 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033111 3 C -0.012570 6 C -0.023988 9 C -0.004520 12 C 0.006464 14 C 0.001504 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 766.3341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1611 Y= 0.2958 Z= -0.0596 Tot= 0.3421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1544 YY= -37.5971 ZZ= -38.8936 XY= -0.9882 XZ= -1.8540 YZ= 0.0630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2727 YY= 1.2846 ZZ= -0.0119 XY= -0.9882 XZ= -1.8540 YZ= 0.0630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1726 YYY= -0.2855 ZZZ= -0.1299 XYY= -0.1023 XXY= -5.4981 XXZ= 2.2079 XZZ= 4.2502 YZZ= 0.6774 YYZ= -0.1484 XYZ= -1.6207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -759.1866 YYYY= -218.6534 ZZZZ= -89.1809 XXXY= -11.5975 XXXZ= -26.4904 YYYX= 3.2007 YYYZ= 2.1307 ZZZX= -2.1075 ZZZY= -2.6216 XXYY= -146.9531 XXZZ= -142.0066 YYZZ= -52.0904 XXYZ= 1.7100 YYXZ= 0.0813 ZZXY= -4.1084 N-N= 2.179884644756D+02 E-N=-9.741998115000D+02 KE= 2.312882871217D+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 0.002431274 0.000206694 -0.000043408 2 1 -0.001515380 0.000127848 -0.000131321 3 6 -0.001335707 -0.000557515 -0.000110278 4 1 0.000116662 0.000036931 0.000024609 5 1 -0.000243075 0.000244835 -0.000117195 6 6 0.000124143 0.000729920 0.002487499 7 1 0.000462871 -0.000336464 0.000061109 8 1 0.000149429 0.000639365 0.000410312 9 6 -0.001666200 -0.001669571 -0.009195492 10 1 0.000354749 0.001132252 0.001822844 11 1 0.000228343 0.000007409 0.001646288 12 6 -0.000176656 -0.000413972 0.003267910 13 1 0.000568383 0.000115411 0.000324827 14 6 0.000428601 -0.000488985 -0.000593146 15 1 -0.000032902 0.000369222 -0.000014298 16 1 0.000105465 -0.000143380 0.000159740 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195492 RMS 0.001633724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002262347 RMS 0.000769399 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795429 trying DSYEV. Eigenvalues --- 0.00230 0.00657 0.00657 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03205 0.03205 0.04124 Eigenvalues --- 0.04124 0.05421 0.05421 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27572 0.31528 0.31528 Eigenvalues --- 0.35169 0.35169 0.35402 0.35402 0.36379 Eigenvalues --- 0.36379 0.36656 0.36656 0.36817 0.36817 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-1.14838915D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11119582 RMS(Int)= 0.00345594 Iteration 2 RMS(Cart)= 0.00648353 RMS(Int)= 0.00011236 Iteration 3 RMS(Cart)= 0.00002182 RMS(Int)= 0.00011191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03493 -0.00150 0.00000 -0.00411 -0.00411 2.03082 R2 2.48623 0.00072 0.00000 0.00113 0.00113 2.48736 R3 2.85017 0.00010 0.00000 0.00032 0.00032 2.85048 R4 2.02823 0.00005 0.00000 0.00014 0.00014 2.02837 R5 2.03067 0.00027 0.00000 0.00072 0.00072 2.03140 R6 2.05027 -0.00051 0.00000 -0.00143 -0.00143 2.04885 R7 2.05402 0.00065 0.00000 0.00185 0.00185 2.05587 R8 2.93084 0.00103 0.00000 0.00373 0.00373 2.93458 R9 2.05027 0.00077 0.00000 0.00216 0.00216 2.05243 R10 2.05402 -0.00146 0.00000 -0.00415 -0.00415 2.04987 R11 2.85017 0.00109 0.00000 0.00344 0.00344 2.85361 R12 2.03493 0.00057 0.00000 0.00157 0.00157 2.03650 R13 2.48623 0.00070 0.00000 0.00111 0.00111 2.48734 R14 2.03067 -0.00011 0.00000 -0.00031 -0.00031 2.03037 R15 2.02823 0.00014 0.00000 0.00038 0.00038 2.02861 A1 2.08922 0.00063 0.00000 0.00252 0.00249 2.09171 A2 2.01267 0.00104 0.00000 0.00507 0.00503 2.01770 A3 2.18130 -0.00168 0.00000 -0.00758 -0.00761 2.17368 A4 2.12643 -0.00028 0.00000 -0.00176 -0.00177 2.12466 A5 2.12694 0.00038 0.00000 0.00233 0.00233 2.12927 A6 2.02981 -0.00009 0.00000 -0.00056 -0.00056 2.02925 A7 1.91969 -0.00061 0.00000 -0.01121 -0.01124 1.90846 A8 1.90752 0.00011 0.00000 0.00910 0.00901 1.91653 A9 1.95552 0.00074 0.00000 0.00360 0.00351 1.95903 A10 1.87563 0.00006 0.00000 -0.00085 -0.00079 1.87485 A11 1.91196 -0.00069 0.00000 -0.01059 -0.01062 1.90134 A12 1.89157 0.00038 0.00000 0.01018 0.01010 1.90167 A13 1.91196 -0.00168 0.00000 -0.02613 -0.02634 1.88562 A14 1.89157 0.00047 0.00000 0.01890 0.01859 1.91016 A15 1.95552 0.00138 0.00000 0.00528 0.00481 1.96033 A16 1.87563 0.00055 0.00000 0.00527 0.00561 1.88125 A17 1.91969 -0.00127 0.00000 -0.02498 -0.02523 1.89447 A18 1.90752 0.00056 0.00000 0.02255 0.02223 1.92976 A19 2.01267 0.00039 0.00000 0.00233 0.00233 2.01499 A20 2.18130 -0.00010 0.00000 -0.00043 -0.00043 2.18086 A21 2.08922 -0.00029 0.00000 -0.00189 -0.00189 2.08733 A22 2.12694 -0.00017 0.00000 -0.00104 -0.00104 2.12590 A23 2.12643 0.00001 0.00000 0.00009 0.00009 2.12652 A24 2.02981 0.00015 0.00000 0.00095 0.00095 2.03077 D1 -0.00187 -0.00019 0.00000 -0.00925 -0.00924 -0.01112 D2 3.13655 -0.00006 0.00000 -0.00512 -0.00512 3.13144 D3 3.13901 0.00009 0.00000 0.00605 0.00605 -3.13813 D4 -0.00575 0.00022 0.00000 0.01018 0.01017 0.00442 D5 -3.11037 0.00023 0.00000 0.00001 0.00000 -3.11037 D6 1.11757 0.00045 0.00000 0.00221 0.00225 1.11982 D7 -0.97931 -0.00057 0.00000 -0.01897 -0.01898 -0.99829 D8 0.03191 -0.00004 0.00000 -0.01468 -0.01471 0.01720 D9 -2.02334 0.00018 0.00000 -0.01249 -0.01246 -2.03580 D10 2.16297 -0.00084 0.00000 -0.03367 -0.03368 2.12928 D11 -3.10052 0.00039 0.00000 0.13456 0.13468 -2.96584 D12 -1.05895 0.00039 0.00000 0.13714 0.13704 -0.92192 D13 1.04720 0.00226 0.00000 0.18120 0.18122 1.22842 D14 -0.96506 -0.00037 0.00000 0.11526 0.11539 -0.84967 D15 1.07651 -0.00038 0.00000 0.11784 0.11774 1.19426 D16 -3.10052 0.00150 0.00000 0.16190 0.16193 -2.93860 D17 1.07651 -0.00046 0.00000 0.11415 0.11423 1.19075 D18 3.11809 -0.00047 0.00000 0.11673 0.11658 -3.04852 D19 -1.05895 0.00141 0.00000 0.16079 0.16077 -0.89818 D20 1.04652 -0.00120 0.00000 -0.01452 -0.01455 1.03197 D21 -2.09440 -0.00120 0.00000 -0.01488 -0.01490 -2.10930 D22 -1.08454 0.00090 0.00000 0.03288 0.03274 -1.05180 D23 2.05773 0.00090 0.00000 0.03252 0.03238 2.09012 D24 -3.13979 0.00065 0.00000 0.02771 0.02788 -3.11192 D25 0.00248 0.00065 0.00000 0.02736 0.02752 0.03000 D26 -0.00575 0.00028 0.00000 0.00840 0.00840 0.00265 D27 3.13901 0.00016 0.00000 0.00491 0.00491 -3.13927 D28 3.13655 0.00027 0.00000 0.00802 0.00802 -3.13861 D29 -0.00187 0.00015 0.00000 0.00454 0.00454 0.00266 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.302418 0.001800 NO RMS Displacement 0.112875 0.001200 NO Predicted change in Energy=-6.810229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447738 1.489750 -0.164544 2 1 0 1.495188 1.352052 -0.361502 3 6 0 -0.280430 2.225742 -0.977326 4 1 0 0.145392 2.707670 -1.836705 5 1 0 -1.332508 2.378937 -0.818517 6 6 0 -0.084596 0.781753 1.056384 7 1 0 -1.150263 0.962801 1.140479 8 1 0 0.385826 1.184803 1.950710 9 6 0 0.163660 -0.750241 1.002525 10 1 0 -0.395711 -1.210242 1.811915 11 1 0 -0.219955 -1.145579 0.068062 12 6 0 1.623173 -1.100821 1.167486 13 1 0 2.078038 -0.769472 2.086550 14 6 0 2.344077 -1.762136 0.286888 15 1 0 1.927655 -2.106597 -0.641727 16 1 0 3.379984 -1.986536 0.456963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 C 1.316255 2.072533 0.000000 4 H 2.090662 2.415755 1.073365 0.000000 5 H 2.094663 3.042896 1.074968 1.824544 0.000000 6 C 1.508412 2.198035 2.501886 3.483105 2.761076 7 H 2.129405 3.066899 2.614713 3.686043 2.424112 8 H 2.138019 2.570015 3.178183 4.089187 3.470915 9 C 2.541714 2.837811 3.601874 4.474227 3.917456 10 H 3.450762 3.855463 4.427092 5.381010 4.547414 11 H 2.728531 3.060130 3.530198 4.313832 3.800791 12 C 3.141179 2.893228 4.392031 5.070858 4.978852 13 H 3.581813 3.291434 4.890912 5.587269 5.475739 14 C 3.791392 3.292292 4.938567 5.415074 5.646918 15 H 3.918108 3.496828 4.874159 5.270826 5.547967 16 H 4.590087 3.920269 5.761866 6.144841 6.549182 6 7 8 9 10 6 C 0.000000 7 H 1.084203 0.000000 8 H 1.087917 1.750808 0.000000 9 C 1.552912 2.163316 2.166289 0.000000 10 H 2.153059 2.396308 2.523154 1.086099 0.000000 11 H 2.170187 2.541814 3.056471 1.084746 1.753881 12 C 2.544189 3.457052 2.714505 1.510065 2.122064 13 H 2.853862 3.783880 2.588672 2.200074 2.527674 14 C 3.600270 4.512683 3.909923 2.508044 3.183824 15 H 3.908363 4.697983 4.464446 2.766757 3.495976 16 H 4.475047 5.448754 4.610168 3.488668 4.085879 11 12 13 14 15 11 H 0.000000 12 C 2.146592 0.000000 13 H 3.081643 1.077670 0.000000 14 C 2.646183 1.316242 2.072424 0.000000 15 H 2.457557 2.092259 3.042041 1.074424 0.000000 16 H 3.717259 2.091822 2.414925 1.073492 1.825046 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 -1.383205 -0.413836 -0.303162 2 1 0 -0.812347 -1.206680 -0.750848 3 6 0 -2.583503 -0.661290 0.177025 4 1 0 -3.020978 -1.640159 0.126600 5 1 0 -3.180540 0.103353 0.640085 6 6 0 -0.706802 0.933801 -0.262421 7 1 0 -1.355294 1.646279 0.234903 8 1 0 -0.542667 1.294715 -1.275518 9 6 0 0.654743 0.885878 0.482853 10 1 0 0.993799 1.907171 0.629863 11 1 0 0.515257 0.438934 1.461351 12 6 0 1.709243 0.137283 -0.296847 13 1 0 1.931723 0.534047 -1.273809 14 6 0 2.347476 -0.931150 0.131640 15 1 0 2.151868 -1.358031 1.098024 16 1 0 3.091470 -1.423752 -0.465186 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3104649 1.8607803 1.6229820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0038019090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.692533065 A.U. after 11 cycles Convg = 0.5576D-08 -V/T = 2.0018 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 0.000568259 -0.000670666 0.000187564 2 1 0.000717571 -0.000000742 0.000101779 3 6 -0.000110579 -0.000075635 -0.000047187 4 1 -0.000054861 -0.000100303 -0.000182600 5 1 0.000180788 0.000121662 0.000144033 6 6 -0.001322311 0.000294955 -0.000565291 7 1 -0.000246321 0.000303765 0.000394404 8 1 0.000124034 -0.000682546 -0.000506363 9 6 0.000471493 -0.000038936 0.001293375 10 1 -0.000704496 -0.000469297 0.000285390 11 1 0.000689552 0.000454407 0.000608538 12 6 -0.000147750 0.000851653 -0.001193484 13 1 -0.000572926 -0.000104132 -0.000104896 14 6 0.000501371 0.000292786 -0.000458546 15 1 -0.000041071 -0.000075457 0.000011998 16 1 -0.000052753 -0.000101514 0.000031287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322311 RMS 0.000489615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002176486 RMS 0.000568400 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.21D-04 DEPred=-6.81D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 4.30D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00338 0.00641 0.00659 0.01715 0.01723 Eigenvalues --- 0.03182 0.03204 0.03204 0.03210 0.04045 Eigenvalues --- 0.04800 0.05405 0.05484 0.09234 0.09275 Eigenvalues --- 0.12772 0.12792 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.21738 0.21978 Eigenvalues --- 0.22000 0.23399 0.27698 0.31527 0.31609 Eigenvalues --- 0.34898 0.35227 0.35364 0.35446 0.36378 Eigenvalues --- 0.36518 0.36656 0.36665 0.36816 0.36819 Eigenvalues --- 0.62949 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.74976258D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70386 0.29614 Iteration 1 RMS(Cart)= 0.03677204 RMS(Int)= 0.00023199 Iteration 2 RMS(Cart)= 0.00047096 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03082 0.00068 0.00122 -0.00012 0.00110 2.03192 R2 2.48736 0.00001 -0.00034 0.00041 0.00008 2.48744 R3 2.85048 -0.00005 -0.00009 0.00001 -0.00009 2.85040 R4 2.02837 0.00008 -0.00004 0.00020 0.00016 2.02853 R5 2.03140 -0.00014 -0.00021 -0.00001 -0.00023 2.03117 R6 2.04885 0.00032 0.00042 0.00014 0.00057 2.04941 R7 2.05587 -0.00062 -0.00055 -0.00058 -0.00113 2.05473 R8 2.93458 -0.00079 -0.00111 -0.00071 -0.00182 2.93276 R9 2.05243 0.00077 -0.00064 0.00229 0.00166 2.05408 R10 2.04987 -0.00093 0.00123 -0.00332 -0.00209 2.04778 R11 2.85361 -0.00069 -0.00102 -0.00034 -0.00136 2.85225 R12 2.03650 -0.00036 -0.00047 -0.00015 -0.00062 2.03588 R13 2.48734 0.00044 -0.00033 0.00088 0.00055 2.48789 R14 2.03037 0.00003 0.00009 -0.00005 0.00004 2.03041 R15 2.02861 -0.00002 -0.00011 0.00008 -0.00003 2.02858 A1 2.09171 0.00013 -0.00074 0.00143 0.00070 2.09241 A2 2.01770 -0.00016 -0.00149 0.00108 -0.00040 2.01730 A3 2.17368 0.00003 0.00225 -0.00259 -0.00032 2.17336 A4 2.12466 0.00011 0.00052 -0.00014 0.00039 2.12505 A5 2.12927 -0.00011 -0.00069 0.00032 -0.00037 2.12891 A6 2.02925 0.00000 0.00017 -0.00019 -0.00002 2.02923 A7 1.90846 0.00102 0.00333 0.00436 0.00771 1.91617 A8 1.91653 0.00048 -0.00267 -0.00041 -0.00311 1.91342 A9 1.95903 -0.00218 -0.00104 -0.00636 -0.00740 1.95162 A10 1.87485 -0.00026 0.00023 0.00115 0.00138 1.87622 A11 1.90134 0.00097 0.00314 0.00351 0.00668 1.90802 A12 1.90167 0.00004 -0.00299 -0.00192 -0.00493 1.89674 A13 1.88562 0.00080 0.00780 -0.00172 0.00615 1.89177 A14 1.91016 0.00024 -0.00550 0.00195 -0.00351 1.90665 A15 1.96033 -0.00177 -0.00142 -0.00434 -0.00565 1.95468 A16 1.88125 -0.00025 -0.00166 0.00277 0.00103 1.88228 A17 1.89447 0.00105 0.00747 0.00059 0.00814 1.90260 A18 1.92976 0.00001 -0.00658 0.00095 -0.00558 1.92417 A19 2.01499 -0.00063 -0.00069 -0.00172 -0.00241 2.01259 A20 2.18086 0.00039 0.00013 0.00110 0.00123 2.18209 A21 2.08733 0.00024 0.00056 0.00062 0.00118 2.08851 A22 2.12590 -0.00002 0.00031 -0.00047 -0.00017 2.12574 A23 2.12652 0.00003 -0.00003 0.00016 0.00013 2.12665 A24 2.03077 0.00000 -0.00028 0.00031 0.00003 2.03080 D1 -0.01112 0.00015 0.00274 -0.00020 0.00253 -0.00858 D2 3.13144 0.00017 0.00152 0.00168 0.00319 3.13463 D3 -3.13813 0.00018 -0.00179 0.00637 0.00458 -3.13355 D4 0.00442 0.00020 -0.00301 0.00825 0.00524 0.00966 D5 -3.11037 0.00001 0.00000 -0.00439 -0.00438 -3.11475 D6 1.11982 -0.00056 -0.00067 -0.00811 -0.00878 1.11104 D7 -0.99829 0.00051 0.00562 -0.00112 0.00449 -0.99379 D8 0.01720 -0.00001 0.00436 -0.01070 -0.00634 0.01086 D9 -2.03580 -0.00058 0.00369 -0.01443 -0.01074 -2.04654 D10 2.12928 0.00049 0.00998 -0.00743 0.00254 2.13182 D11 -2.96584 -0.00048 -0.03989 0.00327 -0.03664 -3.00248 D12 -0.92192 -0.00020 -0.04058 0.00668 -0.03387 -0.95579 D13 1.22842 -0.00123 -0.05367 0.00631 -0.04733 1.18108 D14 -0.84967 0.00005 -0.03417 0.00704 -0.02716 -0.87683 D15 1.19426 0.00034 -0.03487 0.01045 -0.02440 1.16986 D16 -2.93860 -0.00070 -0.04795 0.01009 -0.03786 -2.97646 D17 1.19075 0.00031 -0.03383 0.00931 -0.02456 1.16619 D18 -3.04852 0.00060 -0.03453 0.01272 -0.02179 -3.07031 D19 -0.89818 -0.00044 -0.04761 0.01236 -0.03525 -0.93344 D20 1.03197 0.00065 0.00431 0.02152 0.02582 1.05779 D21 -2.10930 0.00070 0.00441 0.02327 0.02767 -2.08163 D22 -1.05180 0.00006 -0.00970 0.02594 0.01628 -1.03552 D23 2.09012 0.00010 -0.00959 0.02769 0.01814 2.10825 D24 -3.11192 -0.00028 -0.00826 0.02167 0.01338 -3.09854 D25 0.03000 -0.00023 -0.00815 0.02341 0.01523 0.04523 D26 0.00265 -0.00009 -0.00249 0.00051 -0.00198 0.00067 D27 -3.13927 0.00007 -0.00145 0.00296 0.00151 -3.13776 D28 -3.13861 -0.00005 -0.00238 0.00233 -0.00005 -3.13866 D29 0.00266 0.00012 -0.00134 0.00478 0.00344 0.00610 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.094467 0.001800 NO RMS Displacement 0.036848 0.001200 NO Predicted change in Energy=-1.026620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458405 1.471651 -0.148521 2 1 0 1.509787 1.327919 -0.321981 3 6 0 -0.250491 2.201077 -0.984007 4 1 0 0.193670 2.670504 -1.841126 5 1 0 -1.304365 2.361534 -0.846525 6 6 0 -0.102093 0.776910 1.067351 7 1 0 -1.168452 0.961810 1.136903 8 1 0 0.359217 1.182120 1.964713 9 6 0 0.152053 -0.753520 1.025641 10 1 0 -0.392014 -1.213989 1.846295 11 1 0 -0.241136 -1.155735 0.099413 12 6 0 1.618038 -1.086951 1.159221 13 1 0 2.083234 -0.760146 2.074349 14 6 0 2.332774 -1.726246 0.257157 15 1 0 1.904607 -2.065049 -0.668217 16 1 0 3.374031 -1.940005 0.406973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075245 0.000000 3 C 1.316295 2.073467 0.000000 4 H 2.090991 2.417127 1.073449 0.000000 5 H 2.094388 3.043511 1.074848 1.824501 0.000000 6 C 1.508366 2.198183 2.501668 3.483161 2.760329 7 H 2.135162 3.071700 2.622345 3.693733 2.431396 8 H 2.135281 2.563989 3.178831 4.089878 3.472979 9 C 2.534540 2.826998 3.595883 4.465874 3.915319 10 H 3.451835 3.844420 4.437716 5.387893 4.568154 11 H 2.730198 3.067873 3.527332 4.312175 3.794263 12 C 3.098610 2.835009 4.346948 5.014915 4.945251 13 H 3.544311 3.229745 4.854756 5.538118 5.454560 14 C 3.728857 3.215685 4.861853 5.320711 5.581832 15 H 3.856141 3.433365 4.789990 5.169959 5.470277 16 H 4.522040 3.832246 5.676315 6.035349 6.477800 6 7 8 9 10 6 C 0.000000 7 H 1.084503 0.000000 8 H 1.087318 1.751450 0.000000 9 C 1.551949 2.167595 2.161360 0.000000 10 H 2.157426 2.416649 2.513903 1.086975 0.000000 11 H 2.165953 2.533830 3.050464 1.083639 1.754353 12 C 2.537965 3.458677 2.717008 1.509348 2.128032 13 H 2.855213 3.797025 2.599357 2.197565 2.526824 14 C 3.584798 4.500908 3.907591 2.508447 3.195659 15 H 3.887900 4.675898 4.456979 2.767798 3.510206 16 H 4.461072 5.439437 4.611217 3.488787 4.096565 11 12 13 14 15 11 H 0.000000 12 C 2.141133 0.000000 13 H 3.075640 1.077343 0.000000 14 C 2.641095 1.316535 2.073114 0.000000 15 H 2.453634 2.092445 3.042424 1.074445 0.000000 16 H 3.712022 2.092150 2.416271 1.073477 1.825069 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 -1.358788 -0.406651 -0.307446 2 1 0 -0.774814 -1.184401 -0.765954 3 6 0 -2.550999 -0.681336 0.178161 4 1 0 -2.969284 -1.668466 0.124260 5 1 0 -3.160488 0.068487 0.648893 6 6 0 -0.707577 0.952956 -0.256842 7 1 0 -1.363218 1.655608 0.245713 8 1 0 -0.548719 1.319766 -1.268017 9 6 0 0.659261 0.910926 0.477008 10 1 0 1.010331 1.931424 0.606803 11 1 0 0.522968 0.478876 1.461401 12 6 0 1.692958 0.130129 -0.297562 13 1 0 1.923201 0.515906 -1.276761 14 6 0 2.303080 -0.952919 0.136054 15 1 0 2.097870 -1.368616 1.105341 16 1 0 3.034548 -1.467216 -0.457921 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0993549 1.9096373 1.6484761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5071636398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.692647164 A.U. after 10 cycles Convg = 0.5292D-08 -V/T = 2.0018 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 -0.000172576 -0.000026455 -0.000257675 2 1 -0.000025503 0.000042558 0.000160436 3 6 0.000035156 0.000020276 -0.000063771 4 1 -0.000024730 0.000004866 -0.000050797 5 1 0.000047493 -0.000004951 0.000015151 6 6 0.000123206 0.000408503 0.000062635 7 1 0.000129577 0.000093489 -0.000077488 8 1 -0.000022852 -0.000145986 0.000062604 9 6 -0.000081377 -0.000330600 0.000218847 10 1 0.000101904 -0.000043294 -0.000063561 11 1 -0.000044117 -0.000034432 0.000002005 12 6 0.000046833 -0.000018210 -0.000070822 13 1 -0.000097001 -0.000169324 0.000059965 14 6 0.000034082 0.000159598 0.000000375 15 1 -0.000055159 -0.000082474 0.000036444 16 1 0.000005063 0.000126434 -0.000034346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408503 RMS 0.000117902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000368160 RMS 0.000099726 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= -1.14D-04 DEPred=-1.03D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4227D-01 Trust test= 1.11D+00 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 0 Eigenvalues --- 0.00336 0.00534 0.00660 0.01717 0.01726 Eigenvalues --- 0.03183 0.03203 0.03204 0.03226 0.04091 Eigenvalues --- 0.04850 0.05411 0.05522 0.09187 0.09218 Eigenvalues --- 0.12690 0.12817 0.15963 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21910 0.21940 Eigenvalues --- 0.21999 0.22586 0.28261 0.31512 0.31616 Eigenvalues --- 0.34993 0.35213 0.35365 0.35685 0.36376 Eigenvalues --- 0.36655 0.36656 0.36746 0.36815 0.36821 Eigenvalues --- 0.62976 0.63121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.39846118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10452 -0.10469 0.00017 Iteration 1 RMS(Cart)= 0.01185743 RMS(Int)= 0.00004548 Iteration 2 RMS(Cart)= 0.00007136 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03192 -0.00006 0.00012 -0.00032 -0.00021 2.03171 R2 2.48744 0.00004 0.00001 0.00011 0.00011 2.48755 R3 2.85040 0.00012 -0.00001 0.00045 0.00044 2.85084 R4 2.02853 0.00003 0.00002 0.00010 0.00012 2.02864 R5 2.03117 -0.00005 -0.00002 -0.00011 -0.00014 2.03103 R6 2.04941 -0.00012 0.00006 -0.00043 -0.00037 2.04904 R7 2.05473 -0.00001 -0.00012 0.00004 -0.00007 2.05466 R8 2.93276 0.00037 -0.00019 0.00167 0.00148 2.93424 R9 2.05408 -0.00008 0.00017 -0.00025 -0.00007 2.05401 R10 2.04778 0.00003 -0.00022 0.00003 -0.00018 2.04760 R11 2.85225 -0.00007 -0.00014 -0.00011 -0.00025 2.85200 R12 2.03588 -0.00004 -0.00006 -0.00007 -0.00013 2.03575 R13 2.48789 -0.00011 0.00006 -0.00018 -0.00012 2.48777 R14 2.03041 0.00002 0.00000 0.00004 0.00005 2.03045 R15 2.02858 -0.00003 0.00000 -0.00007 -0.00007 2.02851 A1 2.09241 0.00002 0.00007 0.00037 0.00044 2.09285 A2 2.01730 -0.00019 -0.00004 -0.00105 -0.00109 2.01621 A3 2.17336 0.00017 -0.00003 0.00070 0.00066 2.17402 A4 2.12505 0.00006 0.00004 0.00037 0.00041 2.12546 A5 2.12891 -0.00005 -0.00004 -0.00026 -0.00030 2.12861 A6 2.02923 -0.00001 0.00000 -0.00011 -0.00011 2.02912 A7 1.91617 -0.00007 0.00081 -0.00162 -0.00081 1.91535 A8 1.91342 0.00016 -0.00033 0.00189 0.00156 1.91498 A9 1.95162 -0.00011 -0.00077 -0.00034 -0.00112 1.95051 A10 1.87622 -0.00001 0.00014 0.00012 0.00027 1.87649 A11 1.90802 0.00012 0.00070 0.00017 0.00087 1.90889 A12 1.89674 -0.00008 -0.00052 -0.00019 -0.00071 1.89603 A13 1.89177 0.00025 0.00065 0.00165 0.00230 1.89407 A14 1.90665 0.00000 -0.00037 -0.00024 -0.00061 1.90604 A15 1.95468 -0.00032 -0.00059 -0.00144 -0.00204 1.95264 A16 1.88228 -0.00006 0.00011 0.00010 0.00021 1.88248 A17 1.90260 0.00003 0.00085 -0.00054 0.00031 1.90292 A18 1.92417 0.00012 -0.00059 0.00055 -0.00005 1.92413 A19 2.01259 -0.00005 -0.00025 -0.00020 -0.00046 2.01213 A20 2.18209 0.00003 0.00013 0.00009 0.00022 2.18231 A21 2.08851 0.00002 0.00012 0.00011 0.00023 2.08874 A22 2.12574 -0.00002 -0.00002 -0.00017 -0.00018 2.12555 A23 2.12665 -0.00002 0.00001 -0.00011 -0.00010 2.12655 A24 2.03080 0.00004 0.00000 0.00028 0.00029 2.03108 D1 -0.00858 0.00004 0.00027 0.00127 0.00154 -0.00705 D2 3.13463 0.00002 0.00033 0.00091 0.00124 3.13587 D3 -3.13355 0.00001 0.00048 0.00017 0.00065 -3.13290 D4 0.00966 0.00000 0.00055 -0.00019 0.00036 0.01002 D5 -3.11475 -0.00005 -0.00046 -0.00736 -0.00782 -3.12257 D6 1.11104 -0.00009 -0.00092 -0.00768 -0.00860 1.10244 D7 -0.99379 -0.00002 0.00047 -0.00850 -0.00803 -1.00182 D8 0.01086 -0.00003 -0.00066 -0.00630 -0.00696 0.00390 D9 -2.04654 -0.00006 -0.00112 -0.00661 -0.00773 -2.05427 D10 2.13182 0.00000 0.00027 -0.00744 -0.00717 2.12465 D11 -3.00248 0.00002 -0.00385 0.00181 -0.00204 -3.00452 D12 -0.95579 0.00008 -0.00356 0.00272 -0.00084 -0.95662 D13 1.18108 0.00002 -0.00498 0.00229 -0.00269 1.17840 D14 -0.87683 -0.00007 -0.00286 -0.00035 -0.00321 -0.88004 D15 1.16986 0.00000 -0.00257 0.00056 -0.00201 1.16785 D16 -2.97646 -0.00006 -0.00398 0.00013 -0.00386 -2.98031 D17 1.16619 -0.00005 -0.00259 -0.00022 -0.00281 1.16338 D18 -3.07031 0.00001 -0.00230 0.00070 -0.00160 -3.07191 D19 -0.93344 -0.00005 -0.00371 0.00026 -0.00345 -0.93689 D20 1.05779 0.00015 0.00270 0.01394 0.01664 1.07443 D21 -2.08163 0.00019 0.00289 0.01635 0.01925 -2.06238 D22 -1.03552 0.00003 0.00170 0.01315 0.01484 -1.02067 D23 2.10825 0.00006 0.00189 0.01556 0.01745 2.12570 D24 -3.09854 0.00002 0.00139 0.01304 0.01443 -3.08411 D25 0.04523 0.00006 0.00159 0.01545 0.01704 0.06227 D26 0.00067 -0.00011 -0.00021 -0.00406 -0.00427 -0.00360 D27 -3.13776 -0.00013 0.00016 -0.00503 -0.00488 3.14055 D28 -3.13866 -0.00007 -0.00001 -0.00155 -0.00156 -3.14021 D29 0.00610 -0.00009 0.00036 -0.00252 -0.00216 0.00393 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.047114 0.001800 NO RMS Displacement 0.011858 0.001200 NO Predicted change in Energy=-7.981750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461814 1.467551 -0.146585 2 1 0 1.514102 1.324958 -0.314731 3 6 0 -0.245242 2.191652 -0.988334 4 1 0 0.200771 2.657073 -1.846751 5 1 0 -1.299697 2.351286 -0.854973 6 6 0 -0.101126 0.777723 1.071247 7 1 0 -1.166542 0.967225 1.139806 8 1 0 0.361495 1.181746 1.968422 9 6 0 0.147964 -0.754383 1.031474 10 1 0 -0.394758 -1.213896 1.853502 11 1 0 -0.247903 -1.156005 0.106244 12 6 0 1.613785 -1.089399 1.161314 13 1 0 2.077835 -0.775352 2.081394 14 6 0 2.330119 -1.713206 0.249820 15 1 0 1.902362 -2.040117 -0.680039 16 1 0 3.372287 -1.924969 0.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075135 0.000000 3 C 1.316356 2.073690 0.000000 4 H 2.091333 2.417944 1.073510 0.000000 5 H 2.094212 3.043464 1.074776 1.824427 0.000000 6 C 1.508601 2.197581 2.502367 3.483936 2.760977 7 H 2.134636 3.070750 2.622402 3.693867 2.431563 8 H 2.136587 2.561602 3.182836 4.093650 3.478353 9 C 2.534426 2.828827 3.593517 4.463744 3.911469 10 H 3.453147 3.845876 4.438034 5.388036 4.567853 11 H 2.729591 3.071980 3.522061 4.307559 3.785670 12 C 3.094451 2.831566 4.340768 5.008106 4.938836 13 H 3.550497 3.235818 4.860353 5.543938 5.459473 14 C 3.710110 3.196099 4.838743 5.294250 5.560237 15 H 3.829293 3.407041 4.755536 5.130324 5.437666 16 H 4.502694 3.810482 5.652344 6.006896 6.455873 6 7 8 9 10 6 C 0.000000 7 H 1.084307 0.000000 8 H 1.087279 1.751434 0.000000 9 C 1.552732 2.168777 2.161495 0.000000 10 H 2.159789 2.421219 2.514801 1.086935 0.000000 11 H 2.166120 2.533821 3.050271 1.083542 1.754374 12 C 2.536765 3.458378 2.716202 1.509214 2.128114 13 H 2.860124 3.801203 2.605536 2.197083 2.521502 14 C 3.576370 4.494822 3.899977 2.508411 3.200946 15 H 3.875717 4.666274 4.446236 2.767725 3.518271 16 H 4.452564 5.433162 4.603215 3.488635 4.101348 11 12 13 14 15 11 H 0.000000 12 C 2.140910 0.000000 13 H 3.074927 1.077272 0.000000 14 C 2.641455 1.316469 2.073133 0.000000 15 H 2.454289 2.092301 3.042356 1.074470 0.000000 16 H 3.712269 2.092002 2.416268 1.073441 1.825221 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 -1.353836 -0.404287 -0.310499 2 1 0 -0.769665 -1.178749 -0.774037 3 6 0 -2.543580 -0.683315 0.178833 4 1 0 -2.959700 -1.671406 0.124567 5 1 0 -3.153071 0.063932 0.653476 6 6 0 -0.704984 0.956680 -0.259138 7 1 0 -1.363509 1.657733 0.241454 8 1 0 -0.542946 1.324233 -1.269497 9 6 0 0.660521 0.915765 0.478897 10 1 0 1.013501 1.935549 0.608798 11 1 0 0.521018 0.484523 1.463088 12 6 0 1.693744 0.131980 -0.293022 13 1 0 1.936960 0.524936 -1.266133 14 6 0 2.286889 -0.962691 0.134722 15 1 0 2.069151 -1.384686 1.098566 16 1 0 3.015740 -1.480854 -0.459045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0426337 1.9225891 1.6551218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6104338793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.692657403 A.U. after 9 cycles Convg = 0.9410D-08 -V/T = 2.0018 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 0.000013749 0.000098604 0.000007599 2 1 -0.000015858 0.000037124 0.000000456 3 6 0.000025542 -0.000091440 0.000032564 4 1 0.000002298 -0.000018077 0.000023061 5 1 -0.000024355 0.000001856 -0.000000305 6 6 0.000041020 0.000129412 -0.000024328 7 1 -0.000036234 -0.000028018 0.000019491 8 1 0.000021271 -0.000003342 -0.000055311 9 6 -0.000038745 -0.000220539 0.000060999 10 1 0.000013948 0.000163719 -0.000062507 11 1 -0.000076789 -0.000047756 -0.000054802 12 6 0.000057602 0.000000004 0.000027501 13 1 -0.000002418 -0.000086679 0.000040240 14 6 0.000024793 0.000092800 -0.000031703 15 1 -0.000010944 -0.000028713 0.000017521 16 1 0.000005119 0.000001043 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220539 RMS 0.000059306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123451 RMS 0.000044678 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= -1.02D-05 DEPred=-7.98D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.7563D-01 1.3969D-01 Trust test= 1.28D+00 RLast= 4.66D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00284 0.00345 0.00664 0.01718 0.01757 Eigenvalues --- 0.03167 0.03203 0.03206 0.03277 0.04173 Eigenvalues --- 0.04768 0.05425 0.05603 0.09189 0.09348 Eigenvalues --- 0.12757 0.13423 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16049 0.16212 0.21836 0.21998 Eigenvalues --- 0.22360 0.24512 0.28128 0.31587 0.31887 Eigenvalues --- 0.35163 0.35234 0.35576 0.35935 0.36385 Eigenvalues --- 0.36656 0.36674 0.36808 0.36827 0.37109 Eigenvalues --- 0.63107 0.63249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.38134816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45841 -0.36170 -0.04455 -0.05216 Iteration 1 RMS(Cart)= 0.00963710 RMS(Int)= 0.00004503 Iteration 2 RMS(Cart)= 0.00006372 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03171 -0.00002 -0.00020 0.00010 -0.00011 2.03161 R2 2.48755 -0.00010 0.00012 -0.00028 -0.00016 2.48739 R3 2.85084 -0.00004 0.00021 -0.00026 -0.00005 2.85080 R4 2.02864 -0.00003 0.00008 -0.00013 -0.00005 2.02859 R5 2.03103 0.00002 -0.00005 0.00009 0.00005 2.03108 R6 2.04904 0.00003 -0.00019 0.00024 0.00005 2.04910 R7 2.05466 -0.00004 -0.00005 -0.00020 -0.00025 2.05441 R8 2.93424 0.00012 0.00070 0.00025 0.00095 2.93518 R9 2.05401 -0.00012 0.00024 -0.00058 -0.00034 2.05367 R10 2.04760 0.00009 -0.00050 0.00058 0.00008 2.04767 R11 2.85200 0.00008 -0.00007 0.00030 0.00023 2.85223 R12 2.03575 0.00001 -0.00004 0.00000 -0.00004 2.03571 R13 2.48777 -0.00001 0.00005 -0.00005 0.00001 2.48777 R14 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03046 R15 2.02851 0.00000 -0.00001 0.00002 0.00000 2.02851 A1 2.09285 0.00001 0.00040 -0.00015 0.00024 2.09310 A2 2.01621 0.00006 -0.00028 0.00042 0.00014 2.01635 A3 2.17402 -0.00007 -0.00012 -0.00028 -0.00041 2.17362 A4 2.12546 -0.00002 0.00013 -0.00020 -0.00007 2.12539 A5 2.12861 0.00001 -0.00005 0.00008 0.00003 2.12864 A6 2.02912 0.00001 -0.00008 0.00012 0.00004 2.02915 A7 1.91535 -0.00001 -0.00021 0.00037 0.00015 1.91550 A8 1.91498 -0.00006 0.00088 -0.00078 0.00010 1.91508 A9 1.95051 0.00011 -0.00105 0.00086 -0.00018 1.95032 A10 1.87649 0.00003 0.00022 0.00013 0.00034 1.87683 A11 1.90889 -0.00009 0.00049 -0.00087 -0.00038 1.90851 A12 1.89603 0.00001 -0.00027 0.00026 -0.00002 1.89602 A13 1.89407 -0.00009 0.00027 -0.00088 -0.00062 1.89345 A14 1.90604 -0.00002 0.00035 -0.00062 -0.00028 1.90576 A15 1.95264 0.00003 -0.00123 0.00043 -0.00081 1.95183 A16 1.88248 0.00001 0.00049 -0.00024 0.00026 1.88274 A17 1.90292 0.00003 -0.00039 0.00116 0.00076 1.90368 A18 1.92413 0.00003 0.00060 0.00011 0.00071 1.92483 A19 2.01213 0.00002 -0.00032 0.00018 -0.00014 2.01199 A20 2.18231 0.00000 0.00020 -0.00004 0.00016 2.18247 A21 2.08874 -0.00002 0.00012 -0.00015 -0.00003 2.08871 A22 2.12555 -0.00001 -0.00015 0.00002 -0.00013 2.12542 A23 2.12655 0.00000 -0.00003 0.00004 0.00001 2.12656 A24 2.03108 0.00000 0.00018 -0.00006 0.00012 2.03120 D1 -0.00705 -0.00001 0.00047 -0.00045 0.00002 -0.00702 D2 3.13587 -0.00001 0.00061 -0.00076 -0.00015 3.13572 D3 -3.13290 0.00001 0.00106 0.00028 0.00133 -3.13157 D4 0.01002 0.00000 0.00120 -0.00004 0.00117 0.01118 D5 -3.12257 -0.00001 -0.00401 -0.00399 -0.00800 -3.13057 D6 1.10244 0.00000 -0.00467 -0.00390 -0.00857 1.09387 D7 -1.00182 -0.00005 -0.00424 -0.00427 -0.00850 -1.01033 D8 0.00390 -0.00002 -0.00457 -0.00469 -0.00926 -0.00536 D9 -2.05427 -0.00002 -0.00523 -0.00460 -0.00983 -2.06410 D10 2.12465 -0.00007 -0.00480 -0.00496 -0.00976 2.11489 D11 -3.00452 0.00003 0.00255 0.00012 0.00267 -3.00184 D12 -0.95662 -0.00002 0.00349 -0.00101 0.00248 -0.95415 D13 1.17840 0.00002 0.00364 -0.00101 0.00264 1.18103 D14 -0.88004 0.00003 0.00192 0.00056 0.00248 -0.87756 D15 1.16785 -0.00001 0.00286 -0.00057 0.00229 1.17014 D16 -2.98031 0.00003 0.00302 -0.00057 0.00245 -2.97787 D17 1.16338 0.00002 0.00230 0.00037 0.00267 1.16606 D18 -3.07191 -0.00003 0.00324 -0.00076 0.00248 -3.06943 D19 -0.93689 0.00002 0.00339 -0.00076 0.00263 -0.93425 D20 1.07443 0.00002 0.00937 0.00587 0.01523 1.08966 D21 -2.06238 0.00001 0.01072 0.00489 0.01561 -2.04676 D22 -1.02067 0.00008 0.01009 0.00593 0.01601 -1.00466 D23 2.12570 0.00008 0.01144 0.00495 0.01639 2.14210 D24 -3.08411 0.00003 0.00936 0.00545 0.01482 -3.06929 D25 0.06227 0.00003 0.01072 0.00447 0.01520 0.07747 D26 -0.00360 -0.00003 -0.00171 -0.00066 -0.00237 -0.00597 D27 3.14055 0.00000 -0.00183 0.00082 -0.00101 3.13953 D28 -3.14021 -0.00003 -0.00030 -0.00167 -0.00197 3.14100 D29 0.00393 -0.00001 -0.00042 -0.00019 -0.00061 0.00332 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.041196 0.001800 NO RMS Displacement 0.009634 0.001200 NO Predicted change in Energy=-3.015319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464493 1.466624 -0.145769 2 1 0 1.517408 1.326848 -0.311986 3 6 0 -0.244259 2.184144 -0.991583 4 1 0 0.200990 2.647012 -1.851742 5 1 0 -1.299457 2.340561 -0.860101 6 6 0 -0.098032 0.779480 1.073739 7 1 0 -1.162698 0.972456 1.144648 8 1 0 0.368188 1.182048 1.969545 9 6 0 0.145499 -0.754024 1.033845 10 1 0 -0.399201 -1.210937 1.855773 11 1 0 -0.251949 -1.153857 0.108469 12 6 0 1.610444 -1.093284 1.163967 13 1 0 2.071521 -0.793581 2.090281 14 6 0 2.329368 -1.704296 0.245864 15 1 0 1.904065 -2.018317 -0.689549 16 1 0 3.370885 -1.918991 0.392238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075079 0.000000 3 C 1.316269 2.073711 0.000000 4 H 2.091195 2.417983 1.073484 0.000000 5 H 2.094172 3.043480 1.074800 1.824446 0.000000 6 C 1.508576 2.197611 2.502003 3.483609 2.760459 7 H 2.134744 3.070887 2.622060 3.693527 2.430933 8 H 2.136541 2.558722 3.185524 4.095889 3.482827 9 C 2.534664 2.832565 3.589860 4.460576 3.905302 10 H 3.452748 3.848756 4.433736 5.384206 4.560654 11 H 2.728525 3.075923 3.514601 4.300487 3.774434 12 C 3.095439 2.836218 4.339107 5.007083 4.935146 13 H 3.562441 3.251792 4.871095 5.556628 5.467274 14 C 3.699442 3.187210 4.824395 5.278620 5.545484 15 H 3.809577 3.388538 4.729397 5.100633 5.412158 16 H 4.494325 3.803522 5.640917 5.994337 6.443930 6 7 8 9 10 6 C 0.000000 7 H 1.084335 0.000000 8 H 1.087147 1.751569 0.000000 9 C 1.553232 2.168960 2.161828 0.000000 10 H 2.159638 2.419882 2.515593 1.086753 0.000000 11 H 2.166386 2.534628 3.050348 1.083583 1.754426 12 C 2.536587 3.458030 2.714644 1.509336 2.128641 13 H 2.866153 3.804377 2.611328 2.197085 2.516674 14 C 3.570264 4.490806 3.892080 2.508629 3.206291 15 H 3.865908 4.659833 4.435317 2.767866 3.526410 16 H 4.447423 5.429546 4.595708 3.488829 4.105707 11 12 13 14 15 11 H 0.000000 12 C 2.141553 0.000000 13 H 3.075043 1.077252 0.000000 14 C 2.642926 1.316473 2.073104 0.000000 15 H 2.456119 2.092229 3.042281 1.074472 0.000000 16 H 3.713607 2.092011 2.416246 1.073442 1.825292 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 -1.351821 -0.403003 -0.314457 2 1 0 -0.769495 -1.176335 -0.782059 3 6 0 -2.539115 -0.683113 0.179947 4 1 0 -2.955187 -1.671211 0.125955 5 1 0 -3.146521 0.063157 0.658836 6 6 0 -0.702857 0.957845 -0.262128 7 1 0 -1.362867 1.659654 0.235501 8 1 0 -0.536672 1.324207 -1.272104 9 6 0 0.660135 0.917168 0.481598 10 1 0 1.011085 1.937152 0.613885 11 1 0 0.516704 0.484679 1.464722 12 6 0 1.696401 0.134946 -0.288063 13 1 0 1.953336 0.537727 -1.253579 14 6 0 2.276554 -0.969303 0.132837 15 1 0 2.046209 -1.400149 1.089812 16 1 0 3.007632 -1.486115 -0.459370 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122352 1.9297637 1.6590344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641213719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.692660809 A.U. after 9 cycles Convg = 0.8384D-08 -V/T = 2.0018 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 -0.000015831 -0.000032092 0.000090154 2 1 -0.000004174 0.000036285 -0.000006879 3 6 -0.000021370 -0.000006866 -0.000046694 4 1 0.000002671 0.000015194 0.000009005 5 1 -0.000003523 0.000002915 -0.000001081 6 6 0.000039423 0.000007728 -0.000068034 7 1 -0.000013423 -0.000012946 0.000002902 8 1 0.000009566 0.000016728 0.000013133 9 6 0.000047618 0.000007680 -0.000003976 10 1 0.000026478 0.000043033 -0.000013103 11 1 -0.000013170 -0.000020641 -0.000030733 12 6 -0.000056741 -0.000073548 0.000074824 13 1 0.000026100 0.000014744 -0.000007937 14 6 -0.000045977 -0.000032111 0.000010184 15 1 0.000013861 0.000018598 -0.000010657 16 1 0.000008491 0.000015300 -0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090154 RMS 0.000031321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137966 RMS 0.000033015 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= -3.41D-06 DEPred=-3.02D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 4.49D-02 DXNew= 5.7563D-01 1.3466D-01 Trust test= 1.13D+00 RLast= 4.49D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00241 0.00342 0.00675 0.01720 0.01774 Eigenvalues --- 0.03191 0.03209 0.03253 0.03283 0.04192 Eigenvalues --- 0.04835 0.05438 0.05564 0.09186 0.09371 Eigenvalues --- 0.12749 0.13481 0.15998 0.16000 0.16000 Eigenvalues --- 0.16010 0.16048 0.16215 0.21956 0.22072 Eigenvalues --- 0.22437 0.24753 0.27985 0.31700 0.31761 Eigenvalues --- 0.35223 0.35256 0.35654 0.35986 0.36392 Eigenvalues --- 0.36656 0.36686 0.36746 0.36822 0.36866 Eigenvalues --- 0.63156 0.63403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.71638422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12999 -0.11432 -0.05789 0.03771 0.00451 Iteration 1 RMS(Cart)= 0.00187833 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03161 -0.00001 -0.00004 0.00003 -0.00001 2.03159 R2 2.48739 0.00004 -0.00003 0.00010 0.00007 2.48746 R3 2.85080 -0.00004 0.00000 -0.00016 -0.00016 2.85064 R4 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02859 R5 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R6 2.04910 0.00001 -0.00002 0.00006 0.00005 2.04914 R7 2.05441 0.00002 0.00001 0.00001 0.00002 2.05443 R8 2.93518 0.00003 0.00021 -0.00004 0.00016 2.93535 R9 2.05367 -0.00004 -0.00013 0.00001 -0.00011 2.05355 R10 2.04767 0.00004 0.00011 -0.00004 0.00007 2.04774 R11 2.85223 -0.00004 0.00007 -0.00021 -0.00014 2.85209 R12 2.03571 0.00001 0.00001 0.00000 0.00001 2.03572 R13 2.48777 -0.00001 -0.00003 0.00003 0.00000 2.48778 R14 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02851 0.00000 0.00000 0.00001 0.00001 2.02852 A1 2.09310 -0.00002 0.00000 -0.00012 -0.00012 2.09298 A2 2.01635 0.00003 0.00000 0.00021 0.00020 2.01656 A3 2.17362 -0.00001 0.00001 -0.00008 -0.00008 2.17354 A4 2.12539 0.00000 -0.00001 0.00001 0.00000 2.12540 A5 2.12864 0.00000 0.00000 0.00001 0.00001 2.12865 A6 2.02915 0.00000 0.00001 -0.00002 -0.00002 2.02914 A7 1.91550 -0.00003 -0.00027 0.00017 -0.00010 1.91540 A8 1.91508 -0.00004 0.00013 -0.00015 -0.00002 1.91506 A9 1.95032 0.00012 0.00026 0.00021 0.00046 1.95079 A10 1.87683 0.00002 -0.00001 -0.00003 -0.00003 1.87680 A11 1.90851 -0.00006 -0.00027 -0.00017 -0.00044 1.90807 A12 1.89602 -0.00001 0.00015 -0.00004 0.00011 1.89613 A13 1.89345 -0.00006 -0.00019 -0.00028 -0.00047 1.89299 A14 1.90576 -0.00003 0.00002 -0.00001 0.00001 1.90577 A15 1.95183 0.00014 0.00008 0.00042 0.00050 1.95233 A16 1.88274 0.00003 -0.00003 0.00010 0.00007 1.88281 A17 1.90368 -0.00004 -0.00013 -0.00003 -0.00015 1.90353 A18 1.92483 -0.00004 0.00023 -0.00022 0.00001 1.92485 A19 2.01199 0.00004 0.00007 0.00012 0.00019 2.01218 A20 2.18247 -0.00005 -0.00003 -0.00018 -0.00021 2.18226 A21 2.08871 0.00000 -0.00004 0.00005 0.00001 2.08872 A22 2.12542 0.00001 -0.00001 0.00005 0.00004 2.12547 A23 2.12656 0.00000 -0.00001 0.00001 0.00000 2.12656 A24 2.03120 -0.00001 0.00001 -0.00006 -0.00004 2.03116 D1 -0.00702 -0.00001 -0.00004 -0.00013 -0.00017 -0.00719 D2 3.13572 0.00001 -0.00011 0.00051 0.00040 3.13613 D3 -3.13157 -0.00002 -0.00004 -0.00056 -0.00059 -3.13216 D4 0.01118 0.00000 -0.00011 0.00009 -0.00002 0.01116 D5 -3.13057 -0.00002 -0.00098 -0.00223 -0.00321 -3.13378 D6 1.09387 0.00000 -0.00089 -0.00221 -0.00310 1.09077 D7 -1.01033 -0.00004 -0.00134 -0.00219 -0.00353 -1.01385 D8 -0.00536 -0.00001 -0.00098 -0.00183 -0.00281 -0.00816 D9 -2.06410 0.00001 -0.00089 -0.00180 -0.00269 -2.06679 D10 2.11489 -0.00003 -0.00134 -0.00178 -0.00312 2.11177 D11 -3.00184 0.00002 0.00126 -0.00067 0.00059 -3.00126 D12 -0.95415 0.00000 0.00112 -0.00071 0.00041 -0.95373 D13 1.18103 0.00002 0.00148 -0.00071 0.00077 1.18181 D14 -0.87756 0.00001 0.00090 -0.00043 0.00047 -0.87709 D15 1.17014 -0.00001 0.00077 -0.00047 0.00029 1.17043 D16 -2.97787 0.00002 0.00113 -0.00047 0.00065 -2.97722 D17 1.16606 -0.00001 0.00082 -0.00058 0.00025 1.16630 D18 -3.06943 -0.00003 0.00069 -0.00062 0.00007 -3.06936 D19 -0.93425 0.00000 0.00105 -0.00062 0.00043 -0.93382 D20 1.08966 -0.00003 0.00122 -0.00006 0.00116 1.09082 D21 -2.04676 -0.00001 0.00123 0.00101 0.00224 -2.04453 D22 -1.00466 -0.00001 0.00148 0.00005 0.00153 -1.00314 D23 2.14210 0.00001 0.00149 0.00111 0.00261 2.14470 D24 -3.06929 0.00001 0.00146 0.00007 0.00153 -3.06776 D25 0.07747 0.00003 0.00148 0.00113 0.00261 0.08008 D26 -0.00597 0.00001 -0.00033 0.00026 -0.00007 -0.00604 D27 3.13953 -0.00003 -0.00029 -0.00091 -0.00120 3.13833 D28 3.14100 0.00003 -0.00031 0.00137 0.00106 -3.14113 D29 0.00332 -0.00001 -0.00028 0.00020 -0.00008 0.00324 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006908 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-3.168290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465033 1.467386 -0.145379 2 1 0 1.518466 1.330210 -0.310439 3 6 0 -0.244558 2.182731 -0.992386 4 1 0 0.200540 2.646392 -1.852199 5 1 0 -1.300225 2.336905 -0.861992 6 6 0 -0.097149 0.779984 1.074038 7 1 0 -1.161793 0.973113 1.145247 8 1 0 0.369327 1.182344 1.969817 9 6 0 0.145495 -0.753744 1.034042 10 1 0 -0.399762 -1.209931 1.855924 11 1 0 -0.252186 -1.153308 0.108607 12 6 0 1.609953 -1.094613 1.164605 13 1 0 2.070946 -0.796648 2.091525 14 6 0 2.328888 -1.704134 0.245516 15 1 0 1.903928 -2.015566 -0.690916 16 1 0 3.370363 -1.919237 0.391629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075073 0.000000 3 C 1.316305 2.073667 0.000000 4 H 2.091231 2.417910 1.073486 0.000000 5 H 2.094214 3.043462 1.074805 1.824442 0.000000 6 C 1.508492 2.197666 2.501907 3.483527 2.760364 7 H 2.134616 3.070884 2.621826 3.693304 2.430658 8 H 2.136460 2.557724 3.186264 4.096307 3.484187 9 C 2.535066 2.834703 3.589073 4.460308 3.903481 10 H 3.452696 3.850330 4.432506 5.383471 4.558283 11 H 2.728910 3.078745 3.513033 4.299703 3.771212 12 C 3.096892 2.839699 4.339678 5.008260 4.934729 13 H 3.564905 3.255487 4.873271 5.559308 5.468749 14 C 3.699364 3.189532 4.823147 5.278007 5.543197 15 H 3.807753 3.389331 4.725736 5.097447 5.407390 16 H 4.494278 3.805434 5.639973 5.993956 6.442104 6 7 8 9 10 6 C 0.000000 7 H 1.084360 0.000000 8 H 1.087158 1.751577 0.000000 9 C 1.553318 2.168734 2.161993 0.000000 10 H 2.159324 2.418974 2.515442 1.086693 0.000000 11 H 2.166497 2.534497 3.050517 1.083620 1.754451 12 C 2.537028 3.458098 2.715152 1.509263 2.128421 13 H 2.867347 3.805010 2.612801 2.197150 2.516090 14 C 3.569726 4.490214 3.891638 2.508429 3.206740 15 H 3.864514 4.658577 4.434087 2.767627 3.527383 16 H 4.446922 5.429002 4.595291 3.488673 4.106230 11 12 13 14 15 11 H 0.000000 12 C 2.141527 0.000000 13 H 3.075079 1.077256 0.000000 14 C 2.642744 1.316475 2.073117 0.000000 15 H 2.455923 2.092255 3.042308 1.074470 0.000000 16 H 3.713437 2.092018 2.416266 1.073447 1.825271 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 -1.352251 -0.402593 -0.315838 2 1 0 -0.771613 -1.175434 -0.786324 3 6 0 -2.538646 -0.682922 0.180694 4 1 0 -2.955583 -1.670589 0.125478 5 1 0 -3.144620 0.062849 0.662177 6 6 0 -0.702594 0.957796 -0.262586 7 1 0 -1.362492 1.659654 0.235176 8 1 0 -0.535944 1.324607 -1.272334 9 6 0 0.660045 0.916786 0.481948 10 1 0 1.010360 1.936840 0.614877 11 1 0 0.516070 0.483774 1.464803 12 6 0 1.697383 0.135593 -0.287169 13 1 0 1.956062 0.539618 -1.251705 14 6 0 2.275712 -0.969984 0.132759 15 1 0 2.042925 -1.402634 1.088326 16 1 0 3.006943 -1.486737 -0.459320 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0097064 1.9299458 1.6592344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6607406081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) 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=4687201. SCF Done: E(RHF) = -231.692661149 A.U. after 9 cycles Convg = 0.1750D-08 -V/T = 2.0018 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 -0.000007727 0.000003674 0.000042967 2 1 0.000000960 0.000005984 -0.000009228 3 6 0.000006342 0.000008193 -0.000001808 4 1 -0.000001531 -0.000007470 -0.000003200 5 1 -0.000001621 -0.000007202 -0.000002686 6 6 0.000008594 -0.000026990 -0.000037702 7 1 0.000000159 -0.000003531 0.000002463 8 1 0.000006539 0.000001394 0.000005542 9 6 0.000005692 0.000002526 0.000011463 10 1 -0.000012280 0.000000210 0.000000876 11 1 -0.000004526 0.000001677 -0.000005775 12 6 -0.000004769 0.000040494 -0.000005601 13 1 0.000008174 -0.000013803 0.000001127 14 6 0.000000021 0.000026827 -0.000010609 15 1 -0.000001087 -0.000012123 0.000006621 16 1 -0.000002941 -0.000019862 0.000005551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042967 RMS 0.000013220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027544 RMS 0.000008579 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= -3.40D-07 DEPred=-3.17D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.39D-03 DXMaxT set to 3.42D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00220 0.00349 0.00613 0.01724 0.01931 Eigenvalues --- 0.03186 0.03207 0.03258 0.03769 0.04208 Eigenvalues --- 0.04988 0.05440 0.05536 0.09195 0.09411 Eigenvalues --- 0.12747 0.13406 0.15861 0.15997 0.16000 Eigenvalues --- 0.16007 0.16037 0.16135 0.21736 0.22100 Eigenvalues --- 0.22401 0.22800 0.28606 0.31543 0.31860 Eigenvalues --- 0.35203 0.35223 0.35642 0.35854 0.36385 Eigenvalues --- 0.36655 0.36685 0.36796 0.36840 0.36914 Eigenvalues --- 0.63170 0.63495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.86647707D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95150 0.12019 -0.11509 0.04243 0.00098 Iteration 1 RMS(Cart)= 0.00079200 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03159 0.00000 0.00000 0.00000 0.00000 2.03159 R2 2.48746 0.00000 -0.00002 0.00004 0.00002 2.48747 R3 2.85064 -0.00002 -0.00002 -0.00006 -0.00008 2.85056 R4 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02859 R5 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 R6 2.04914 0.00000 0.00002 -0.00002 0.00000 2.04914 R7 2.05443 0.00001 -0.00001 0.00004 0.00003 2.05446 R8 2.93535 -0.00003 0.00000 -0.00005 -0.00005 2.93529 R9 2.05355 0.00001 -0.00002 0.00002 0.00000 2.05355 R10 2.04774 0.00001 0.00001 0.00001 0.00002 2.04777 R11 2.85209 -0.00001 0.00004 -0.00008 -0.00005 2.85205 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48778 0.00000 0.00001 -0.00001 0.00000 2.48777 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02852 0.00000 0.00000 0.00000 0.00001 2.02853 A1 2.09298 -0.00001 0.00000 -0.00009 -0.00008 2.09290 A2 2.01656 0.00001 0.00005 0.00003 0.00008 2.01663 A3 2.17354 0.00000 -0.00005 0.00006 0.00000 2.17354 A4 2.12540 0.00000 -0.00002 0.00003 0.00001 2.12541 A5 2.12865 0.00000 0.00001 -0.00003 -0.00001 2.12864 A6 2.02914 0.00000 0.00001 0.00000 0.00000 2.02914 A7 1.91540 0.00000 0.00004 -0.00008 -0.00003 1.91537 A8 1.91506 -0.00001 -0.00006 0.00006 0.00001 1.91507 A9 1.95079 0.00002 0.00002 0.00013 0.00015 1.95094 A10 1.87680 0.00000 0.00001 -0.00002 -0.00001 1.87679 A11 1.90807 -0.00001 -0.00005 -0.00010 -0.00015 1.90792 A12 1.89613 0.00000 0.00003 0.00000 0.00003 1.89616 A13 1.89299 -0.00001 -0.00013 0.00004 -0.00008 1.89290 A14 1.90577 0.00000 0.00001 -0.00005 -0.00004 1.90573 A15 1.95233 0.00000 0.00001 0.00008 0.00009 1.95243 A16 1.88281 0.00000 0.00001 -0.00002 -0.00002 1.88279 A17 1.90353 0.00001 0.00004 0.00001 0.00005 1.90358 A18 1.92485 0.00000 0.00006 -0.00007 -0.00001 1.92484 A19 2.01218 0.00002 0.00000 0.00013 0.00013 2.01231 A20 2.18226 -0.00001 0.00001 -0.00011 -0.00009 2.18217 A21 2.08872 0.00000 -0.00001 -0.00002 -0.00003 2.08869 A22 2.12547 0.00000 0.00000 0.00001 0.00001 2.12547 A23 2.12656 0.00000 0.00000 0.00001 0.00002 2.12657 A24 2.03116 0.00000 0.00000 -0.00002 -0.00002 2.03114 D1 -0.00719 0.00000 -0.00006 0.00008 0.00002 -0.00717 D2 3.13613 -0.00001 -0.00009 -0.00019 -0.00028 3.13584 D3 -3.13216 0.00001 0.00009 0.00018 0.00027 -3.13189 D4 0.01116 0.00000 0.00006 -0.00010 -0.00004 0.01112 D5 -3.13378 0.00000 -0.00007 -0.00103 -0.00110 -3.13489 D6 1.09077 0.00000 -0.00008 -0.00099 -0.00108 1.08970 D7 -1.01385 -0.00001 -0.00009 -0.00112 -0.00121 -1.01507 D8 -0.00816 -0.00001 -0.00022 -0.00112 -0.00134 -0.00950 D9 -2.06679 -0.00001 -0.00023 -0.00109 -0.00131 -2.06810 D10 2.11177 -0.00001 -0.00024 -0.00121 -0.00145 2.11032 D11 -3.00126 0.00000 0.00029 -0.00041 -0.00013 -3.00138 D12 -0.95373 0.00000 0.00023 -0.00044 -0.00021 -0.95395 D13 1.18181 0.00000 0.00031 -0.00050 -0.00019 1.18162 D14 -0.87709 0.00001 0.00032 -0.00049 -0.00017 -0.87726 D15 1.17043 0.00000 0.00026 -0.00052 -0.00026 1.17017 D16 -2.97722 0.00000 0.00035 -0.00058 -0.00024 -2.97745 D17 1.16630 0.00000 0.00033 -0.00057 -0.00025 1.16605 D18 -3.06936 0.00000 0.00026 -0.00060 -0.00034 -3.06970 D19 -0.93382 0.00000 0.00035 -0.00066 -0.00031 -0.93413 D20 1.09082 0.00000 0.00029 -0.00007 0.00022 1.09104 D21 -2.04453 -0.00001 0.00015 -0.00042 -0.00027 -2.04480 D22 -1.00314 0.00001 0.00041 -0.00018 0.00023 -1.00291 D23 2.14470 -0.00001 0.00027 -0.00054 -0.00026 2.14444 D24 -3.06776 0.00000 0.00035 -0.00012 0.00022 -3.06754 D25 0.08008 -0.00001 0.00021 -0.00048 -0.00027 0.07981 D26 -0.00604 0.00000 0.00002 -0.00004 -0.00002 -0.00606 D27 3.13833 0.00002 0.00020 0.00042 0.00061 3.13895 D28 -3.14113 -0.00002 -0.00012 -0.00041 -0.00053 3.14152 D29 0.00324 0.00001 0.00005 0.00005 0.00010 0.00334 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-5.558159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465240 1.468015 -0.144835 2 1 0 1.518920 1.331966 -0.309242 3 6 0 -0.244580 2.182299 -0.992557 4 1 0 0.200557 2.646122 -1.852262 5 1 0 -1.300544 2.335161 -0.863022 6 6 0 -0.097018 0.780203 1.074265 7 1 0 -1.161701 0.973168 1.145324 8 1 0 0.369233 1.182406 1.970250 9 6 0 0.145617 -0.753491 1.034011 10 1 0 -0.399678 -1.209735 1.855836 11 1 0 -0.252157 -1.152876 0.108523 12 6 0 1.610027 -1.094514 1.164424 13 1 0 2.071176 -0.796989 2.091410 14 6 0 2.328677 -1.704214 0.245235 15 1 0 1.903479 -2.015667 -0.691079 16 1 0 3.370019 -1.919969 0.391357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 C 1.316313 2.073625 0.000000 4 H 2.091244 2.417850 1.073486 0.000000 5 H 2.094213 3.043427 1.074804 1.824443 0.000000 6 C 1.508451 2.197678 2.501879 3.483499 2.760335 7 H 2.134554 3.070868 2.621763 3.693243 2.430588 8 H 2.136439 2.557388 3.186656 4.096646 3.484886 9 C 2.535138 2.835387 3.588606 4.459928 3.902549 10 H 3.452697 3.850822 4.432076 5.383113 4.557416 11 H 2.729088 3.079883 3.512240 4.299071 3.769539 12 C 3.096974 2.840387 4.339314 5.007930 4.934028 13 H 3.565117 3.255851 4.873370 5.559386 5.468778 14 C 3.699674 3.190853 4.822734 5.277671 5.542205 15 H 3.808275 3.391215 4.725248 5.097114 5.406018 16 H 4.494850 3.806901 5.639961 5.994040 6.441565 6 7 8 9 10 6 C 0.000000 7 H 1.084359 0.000000 8 H 1.087173 1.751583 0.000000 9 C 1.553290 2.168599 2.162000 0.000000 10 H 2.159239 2.418795 2.515284 1.086694 0.000000 11 H 2.166454 2.534224 3.050524 1.083633 1.754452 12 C 2.537065 3.458056 2.715380 1.509239 2.128437 13 H 2.867610 3.805263 2.613292 2.197217 2.516143 14 C 3.569821 4.490131 3.892001 2.508345 3.206629 15 H 3.864624 4.658416 4.434440 2.767508 3.527157 16 H 4.447207 5.429107 4.595906 3.488617 4.106063 11 12 13 14 15 11 H 0.000000 12 C 2.141509 0.000000 13 H 3.075122 1.077257 0.000000 14 C 2.642606 1.316473 2.073096 0.000000 15 H 2.455715 2.092255 3.042293 1.074468 0.000000 16 H 3.713298 2.092028 2.416249 1.073450 1.825258 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 -1.352456 -0.402316 -0.316603 2 1 0 -0.772411 -1.174762 -0.788465 3 6 0 -2.538276 -0.683138 0.181043 4 1 0 -2.955254 -1.670765 0.125413 5 1 0 -3.143590 0.062120 0.664146 6 6 0 -0.702652 0.957926 -0.262571 7 1 0 -1.362489 1.659551 0.235599 8 1 0 -0.535979 1.325320 -1.272119 9 6 0 0.659910 0.916584 0.482027 10 1 0 1.010199 1.936604 0.615292 11 1 0 0.515786 0.483311 1.464760 12 6 0 1.697309 0.135564 -0.287136 13 1 0 1.956387 0.539842 -1.251459 14 6 0 2.275679 -0.969982 0.132814 15 1 0 2.042885 -1.402646 1.088371 16 1 0 3.007380 -1.486400 -0.458983 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086448 1.9300393 1.6593885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6615159284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) 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=4687201. SCF Done: E(RHF) = -231.692661205 A.U. after 8 cycles Convg = 0.5198D-08 -V/T = 2.0018 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 0.000002243 -0.000004064 0.000003814 2 1 0.000005258 0.000005172 -0.000000909 3 6 0.000002011 -0.000013277 -0.000002853 4 1 0.000000503 -0.000001190 0.000002232 5 1 -0.000000342 0.000003619 0.000003496 6 6 -0.000013812 -0.000007234 -0.000002369 7 1 -0.000002462 0.000005583 0.000004820 8 1 0.000001385 -0.000004645 -0.000002424 9 6 0.000002627 0.000017314 -0.000004478 10 1 -0.000004818 -0.000005372 0.000002600 11 1 0.000002019 0.000004373 0.000000959 12 6 -0.000000823 0.000000394 -0.000001141 13 1 0.000002548 0.000006106 -0.000005007 14 6 0.000000838 -0.000014049 0.000005723 15 1 0.000001841 0.000005696 -0.000002254 16 1 0.000000982 0.000001575 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017314 RMS 0.000005422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020971 RMS 0.000004665 Search for a local minimum. Step number 7 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 7 DE= -5.53D-08 DEPred=-5.56D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 3.36D-03 DXMaxT set to 3.42D-01 ITU= 0 0 1 1 1 0 0 Eigenvalues --- 0.00213 0.00325 0.00459 0.01731 0.01961 Eigenvalues --- 0.03191 0.03212 0.03258 0.04167 0.04676 Eigenvalues --- 0.04891 0.05437 0.05624 0.09193 0.09452 Eigenvalues --- 0.12762 0.13632 0.15720 0.15997 0.16000 Eigenvalues --- 0.16009 0.16031 0.16138 0.21848 0.22171 Eigenvalues --- 0.22769 0.24779 0.28804 0.31345 0.31944 Eigenvalues --- 0.35214 0.35236 0.35696 0.36039 0.36388 Eigenvalues --- 0.36656 0.36688 0.36818 0.36861 0.37313 Eigenvalues --- 0.63210 0.63758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.90709476D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10634 -0.06460 -0.06369 0.02271 -0.00076 Iteration 1 RMS(Cart)= 0.00045067 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R2 2.48747 -0.00001 0.00001 -0.00002 -0.00001 2.48746 R3 2.85056 -0.00001 -0.00001 -0.00002 -0.00004 2.85052 R4 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02859 R5 2.03109 0.00000 0.00000 0.00001 0.00000 2.03109 R6 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R7 2.05446 0.00000 0.00001 -0.00001 0.00000 2.05446 R8 2.93529 -0.00001 -0.00002 -0.00004 -0.00006 2.93523 R9 2.05355 0.00001 0.00000 0.00001 0.00001 2.05357 R10 2.04777 0.00000 0.00000 0.00000 0.00001 2.04777 R11 2.85205 0.00000 -0.00002 0.00003 0.00001 2.85206 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48777 0.00000 0.00000 0.00000 0.00000 2.48778 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.09290 0.00000 -0.00002 -0.00002 -0.00004 2.09286 A2 2.01663 0.00001 0.00001 0.00004 0.00005 2.01668 A3 2.17354 0.00000 0.00001 -0.00002 -0.00002 2.17353 A4 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A5 2.12864 0.00000 0.00000 0.00000 0.00000 2.12863 A6 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 A7 1.91537 0.00001 -0.00001 0.00005 0.00004 1.91541 A8 1.91507 0.00001 0.00000 0.00000 -0.00001 1.91506 A9 1.95094 -0.00002 0.00004 -0.00008 -0.00004 1.95089 A10 1.87679 0.00000 -0.00001 0.00000 0.00000 1.87679 A11 1.90792 0.00001 -0.00003 0.00005 0.00002 1.90795 A12 1.89616 0.00000 0.00001 -0.00002 -0.00001 1.89615 A13 1.89290 0.00000 -0.00001 0.00000 -0.00001 1.89289 A14 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90570 A15 1.95243 0.00000 0.00005 0.00000 0.00004 1.95247 A16 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88278 A17 1.90358 0.00000 -0.00002 0.00004 0.00002 1.90360 A18 1.92484 0.00000 -0.00002 0.00000 -0.00001 1.92482 A19 2.01231 0.00000 0.00002 0.00002 0.00004 2.01236 A20 2.18217 0.00000 -0.00002 0.00001 -0.00001 2.18215 A21 2.08869 0.00000 0.00000 -0.00003 -0.00003 2.08866 A22 2.12547 0.00000 0.00001 -0.00001 0.00000 2.12547 A23 2.12657 0.00000 0.00000 0.00001 0.00001 2.12659 A24 2.03114 0.00000 -0.00001 -0.00001 -0.00001 2.03112 D1 -0.00717 0.00000 0.00000 -0.00004 -0.00004 -0.00721 D2 3.13584 0.00000 -0.00001 0.00005 0.00004 3.13589 D3 -3.13189 0.00000 -0.00002 0.00008 0.00005 -3.13184 D4 0.01112 0.00000 -0.00003 0.00017 0.00014 0.01126 D5 -3.13489 0.00000 -0.00008 -0.00054 -0.00063 -3.13551 D6 1.08970 -0.00001 -0.00006 -0.00058 -0.00064 1.08906 D7 -1.01507 0.00000 -0.00010 -0.00050 -0.00060 -1.01566 D8 -0.00950 0.00000 -0.00006 -0.00065 -0.00072 -0.01022 D9 -2.06810 -0.00001 -0.00004 -0.00069 -0.00073 -2.06883 D10 2.11032 0.00000 -0.00008 -0.00061 -0.00069 2.10963 D11 -3.00138 0.00000 -0.00005 -0.00016 -0.00021 -3.00160 D12 -0.95395 0.00000 -0.00006 -0.00019 -0.00025 -0.95420 D13 1.18162 0.00000 -0.00005 -0.00021 -0.00026 1.18136 D14 -0.87726 0.00000 -0.00006 -0.00012 -0.00018 -0.87744 D15 1.17017 0.00000 -0.00007 -0.00015 -0.00022 1.16996 D16 -2.97745 0.00000 -0.00005 -0.00017 -0.00023 -2.97768 D17 1.16605 0.00000 -0.00008 -0.00010 -0.00017 1.16588 D18 -3.06970 0.00000 -0.00009 -0.00012 -0.00021 -3.06991 D19 -0.93413 0.00000 -0.00008 -0.00015 -0.00022 -0.93436 D20 1.09104 0.00000 -0.00025 -0.00020 -0.00045 1.09059 D21 -2.04480 0.00000 -0.00026 -0.00019 -0.00045 -2.04525 D22 -1.00291 0.00000 -0.00025 -0.00023 -0.00048 -1.00339 D23 2.14444 0.00000 -0.00027 -0.00021 -0.00048 2.14396 D24 -3.06754 0.00000 -0.00023 -0.00024 -0.00047 -3.06801 D25 0.07981 0.00000 -0.00024 -0.00023 -0.00047 0.07934 D26 -0.00606 0.00000 0.00004 0.00009 0.00014 -0.00592 D27 3.13895 0.00000 0.00003 -0.00005 -0.00002 3.13893 D28 3.14152 0.00001 0.00003 0.00011 0.00013 -3.14153 D29 0.00334 0.00000 0.00002 -0.00004 -0.00002 0.00332 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.186861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5085 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0735 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9142 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5445 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.5349 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7768 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.962 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2612 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7426 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7254 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.7804 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5323 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.316 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6419 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4554 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1902 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8658 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8761 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0669 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2851 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2971 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0289 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6732 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7805 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8437 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3755 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4108 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6706 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.4441 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.6373 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -179.6158 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 62.435 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -58.1589 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -0.5445 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -118.4936 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 120.9124 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -171.9665 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -54.6571 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 67.7017 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2635 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0459 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.5953 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.8099 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8807 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.522 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.5119 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.1584 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.4624 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8673 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.757 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5727 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3471 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8483 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.004 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465240 1.468015 -0.144835 2 1 0 1.518920 1.331966 -0.309242 3 6 0 -0.244580 2.182299 -0.992557 4 1 0 0.200557 2.646122 -1.852262 5 1 0 -1.300544 2.335161 -0.863022 6 6 0 -0.097018 0.780203 1.074265 7 1 0 -1.161701 0.973168 1.145324 8 1 0 0.369233 1.182406 1.970250 9 6 0 0.145617 -0.753491 1.034011 10 1 0 -0.399678 -1.209735 1.855836 11 1 0 -0.252157 -1.152876 0.108523 12 6 0 1.610027 -1.094514 1.164424 13 1 0 2.071176 -0.796989 2.091410 14 6 0 2.328677 -1.704214 0.245235 15 1 0 1.903479 -2.015667 -0.691079 16 1 0 3.370019 -1.919969 0.391357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 C 1.316313 2.073625 0.000000 4 H 2.091244 2.417850 1.073486 0.000000 5 H 2.094213 3.043427 1.074804 1.824443 0.000000 6 C 1.508451 2.197678 2.501879 3.483499 2.760335 7 H 2.134554 3.070868 2.621763 3.693243 2.430588 8 H 2.136439 2.557388 3.186656 4.096646 3.484886 9 C 2.535138 2.835387 3.588606 4.459928 3.902549 10 H 3.452697 3.850822 4.432076 5.383113 4.557416 11 H 2.729088 3.079883 3.512240 4.299071 3.769539 12 C 3.096974 2.840387 4.339314 5.007930 4.934028 13 H 3.565117 3.255851 4.873370 5.559386 5.468778 14 C 3.699674 3.190853 4.822734 5.277671 5.542205 15 H 3.808275 3.391215 4.725248 5.097114 5.406018 16 H 4.494850 3.806901 5.639961 5.994040 6.441565 6 7 8 9 10 6 C 0.000000 7 H 1.084359 0.000000 8 H 1.087173 1.751583 0.000000 9 C 1.553290 2.168599 2.162000 0.000000 10 H 2.159239 2.418795 2.515284 1.086694 0.000000 11 H 2.166454 2.534224 3.050524 1.083633 1.754452 12 C 2.537065 3.458056 2.715380 1.509239 2.128437 13 H 2.867610 3.805263 2.613292 2.197217 2.516143 14 C 3.569821 4.490131 3.892001 2.508345 3.206629 15 H 3.864624 4.658416 4.434440 2.767508 3.527157 16 H 4.447207 5.429107 4.595906 3.488617 4.106063 11 12 13 14 15 11 H 0.000000 12 C 2.141509 0.000000 13 H 3.075122 1.077257 0.000000 14 C 2.642606 1.316473 2.073096 0.000000 15 H 2.455715 2.092255 3.042293 1.074468 0.000000 16 H 3.713298 2.092028 2.416249 1.073450 1.825258 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 -1.352456 -0.402316 -0.316603 2 1 0 -0.772411 -1.174762 -0.788465 3 6 0 -2.538276 -0.683138 0.181043 4 1 0 -2.955254 -1.670765 0.125413 5 1 0 -3.143590 0.062120 0.664146 6 6 0 -0.702652 0.957926 -0.262571 7 1 0 -1.362489 1.659551 0.235599 8 1 0 -0.535979 1.325320 -1.272119 9 6 0 0.659910 0.916584 0.482027 10 1 0 1.010199 1.936604 0.615292 11 1 0 0.515786 0.483311 1.464760 12 6 0 1.697309 0.135564 -0.287136 13 1 0 1.956387 0.539842 -1.251459 14 6 0 2.275679 -0.969982 0.132814 15 1 0 2.042885 -1.402646 1.088371 16 1 0 3.007380 -1.486400 -0.458983 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086448 1.9300393 1.6593885 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65284 -0.63721 -0.60049 Alpha occ. eigenvalues -- -0.59745 -0.54802 -0.52248 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18419 0.19631 0.29151 0.30101 0.30628 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35805 0.36381 0.37593 Alpha virt. eigenvalues -- 0.38115 0.38942 0.43550 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60599 0.86681 0.87425 0.94275 Alpha virt. eigenvalues -- 0.95013 0.96973 1.01303 1.02697 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11573 1.11997 1.14071 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29578 1.31550 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40008 1.40317 1.43622 Alpha virt. eigenvalues -- 1.44691 1.53729 1.59670 1.63879 1.66034 Alpha virt. eigenvalues -- 1.73916 1.77066 2.01324 2.08147 2.33001 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290703 0.394974 0.544577 -0.051774 -0.054817 0.265650 2 H 0.394974 0.441867 -0.038964 -0.001940 0.002189 -0.039537 3 C 0.544577 -0.038964 5.195727 0.396778 0.399795 -0.080350 4 H -0.051774 -0.001940 0.396778 0.467847 -0.021973 0.002671 5 H -0.054817 0.002189 0.399795 -0.021973 0.472545 -0.001839 6 C 0.265650 -0.039537 -0.080350 0.002671 -0.001839 5.462602 7 H -0.050618 0.002173 0.001975 0.000058 0.002396 0.393957 8 H -0.048376 -0.000044 0.000659 -0.000066 0.000083 0.383742 9 C -0.090415 -0.001732 0.000543 -0.000070 0.000012 0.248862 10 H 0.004084 0.000021 -0.000026 0.000001 -0.000001 -0.044837 11 H -0.000314 0.000339 0.000860 -0.000011 0.000046 -0.041337 12 C -0.000168 0.004263 0.000198 0.000001 -0.000001 -0.091485 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.000040 14 C 0.000108 0.001680 0.000054 0.000000 0.000000 0.000613 15 H 0.000067 0.000050 0.000004 0.000000 0.000000 0.000001 16 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050618 -0.048376 -0.090415 0.004084 -0.000314 -0.000168 2 H 0.002173 -0.000044 -0.001732 0.000021 0.000339 0.004263 3 C 0.001975 0.000659 0.000543 -0.000026 0.000860 0.000198 4 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001 5 H 0.002396 0.000083 0.000012 -0.000001 0.000046 -0.000001 6 C 0.393957 0.383742 0.248862 -0.044837 -0.041337 -0.091485 7 H 0.491692 -0.023283 -0.037512 -0.002193 -0.000743 0.003526 8 H -0.023283 0.514249 -0.048712 -0.000457 0.003156 -0.001454 9 C -0.037512 -0.048712 5.455919 0.386858 0.388735 0.270167 10 H -0.002193 -0.000457 0.386858 0.503817 -0.021921 -0.048690 11 H -0.000743 0.003156 0.388735 -0.021921 0.489409 -0.048850 12 C 0.003526 -0.001454 0.270167 -0.048690 -0.048850 5.288906 13 H -0.000037 0.001976 -0.040627 -0.000658 0.002209 0.397760 14 C -0.000048 0.000181 -0.078913 0.001064 0.001849 0.541955 15 H 0.000000 0.000006 -0.001786 0.000055 0.002247 -0.054380 16 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051577 13 14 15 16 1 C 0.000154 0.000108 0.000067 0.000002 2 H 0.000078 0.001680 0.000050 0.000035 3 C 0.000000 0.000054 0.000004 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000040 0.000613 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001976 0.000181 0.000006 0.000000 9 C -0.040627 -0.078913 -0.001786 0.002579 10 H -0.000658 0.001064 0.000055 -0.000063 11 H 0.002209 0.001849 0.002247 0.000054 12 C 0.397760 0.541955 -0.054380 -0.051577 13 H 0.460389 -0.041056 0.002299 -0.002096 14 C -0.041056 5.195681 0.399409 0.395994 15 H 0.002299 0.399409 0.464952 -0.021369 16 H -0.002096 0.395994 -0.021369 0.466339 Mulliken atomic charges: 1 1 C -0.203836 2 H 0.234549 3 C -0.421830 4 H 0.208479 5 H 0.201566 6 C -0.458682 7 H 0.218659 8 H 0.218340 9 C -0.453908 10 H 0.222945 11 H 0.224273 12 C -0.210172 13 H 0.219569 14 C -0.418570 15 H 0.208446 16 H 0.210171 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030713 3 C -0.011785 6 C -0.021682 9 C -0.006690 12 C 0.009397 14 C 0.000048 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1591 Y= 0.2970 Z= -0.0516 Tot= 0.3409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0471 YY= -37.4358 ZZ= -39.2226 XY= -0.8904 XZ= -2.1005 YZ= -0.1650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1453 YY= 1.4660 ZZ= -0.3208 XY= -0.8904 XZ= -2.1005 YZ= -0.1650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7621 YYY= -0.4752 ZZZ= -0.0844 XYY= -0.1287 XXY= -4.9188 XXZ= 1.0433 XZZ= 4.0112 YZZ= 0.8179 YYZ= 0.1343 XYZ= -1.8084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8757 YYYY= -212.8979 ZZZZ= -89.9658 XXXY= -11.2208 XXXZ= -30.2829 YYYX= 2.8023 YYYZ= 1.4179 ZZZX= -2.5754 ZZZY= -2.9737 XXYY= -148.5430 XXZZ= -145.9013 YYZZ= -50.9580 XXYZ= 1.2974 YYXZ= 0.0168 ZZXY= -3.3536 N-N= 2.176615159284D+02 E-N=-9.735397105403D+02 KE= 2.312809613634D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Gauche_3||0,1|C,0.46524 03499,1.4680148947,-0.1448346543|H,1.518919972,1.3319663064,-0.3092419 952|C,-0.2445804371,2.1822992629,-0.9925567228|H,0.2005566202,2.646122 372,-1.8522615816|H,-1.3005438161,2.3351612228,-0.8630223242|C,-0.0970 182394,0.7802034496,1.0742651535|H,-1.1617011373,0.9731678804,1.145323 9916|H,0.3692328299,1.1824061689,1.9702499116|C,0.1456169644,-0.753491 116,1.0340107554|H,-0.3996783862,-1.2097349813,1.8558364981|H,-0.25215 66434,-1.1528762001,0.1085229831|C,1.6100271649,-1.0945139403,1.164424 4557|H,2.0711760258,-0.7969886215,2.0914102246|C,2.3286771942,-1.70421 39225,0.2452350496|H,1.9034786153,-2.0156674992,-0.6910786385|H,3.3700 193627,-1.9199691869,0.3913567834||Version=IA32W-G09RevB.01|State=1-A| HF=-231.6926612|RMSD=5.198e-009|RMSF=5.422e-006|Dipole=-0.0298218,-0.0 504723,0.1206265|Quadrupole=1.3760182,-2.2001893,0.8241711,-0.377345,- 0.1378008,0.0939102|PG=C01 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 15:41:33 2011.