Entering Link 1 = C:\G09W\l1.exe PID= 1352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche4\1_5_HEXADIENE_G AUCHE4_DFT_6_31G_OPT.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 DFT gauche 4 6-31G optimisation --------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.72758 -0.36623 0.19716 H -3.16695 0.57076 0.48728 H -3.3376 -1.23918 0.33158 C -0.59762 0.74761 -0.49756 C 0.59762 0.74761 0.49755 H -0.20042 0.74286 -1.50747 H -1.16239 1.66402 -0.36476 H 1.16239 1.66402 0.36475 H 0.20041 0.74286 1.50746 C 1.51068 -0.43856 0.29974 C 2.72759 -0.36623 -0.19714 H 1.11028 -1.39538 0.58481 H 3.16695 0.57076 -0.48727 H 3.33759 -1.23919 -0.33161 C -1.51067 -0.43856 -0.29974 H -1.1103 -1.39538 -0.58484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.5553 estimate D2E/DX2 ! ! R5 R(4,6) 1.0852 estimate D2E/DX2 ! ! R6 R(4,7) 1.0846 estimate D2E/DX2 ! ! R7 R(4,15) 1.5099 estimate D2E/DX2 ! ! R8 R(5,8) 1.0846 estimate D2E/DX2 ! ! R9 R(5,9) 1.0852 estimate D2E/DX2 ! ! R10 R(5,10) 1.5099 estimate D2E/DX2 ! ! R11 R(10,11) 1.3164 estimate D2E/DX2 ! ! R12 R(10,12) 1.0757 estimate D2E/DX2 ! ! R13 R(11,13) 1.0748 estimate D2E/DX2 ! ! R14 R(11,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.0757 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2865 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8488 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8644 estimate D2E/DX2 ! ! A4 A(5,4,6) 108.3095 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.7737 estimate D2E/DX2 ! ! A6 A(5,4,15) 112.3894 estimate D2E/DX2 ! ! A7 A(6,4,7) 107.9517 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.866 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.441 estimate D2E/DX2 ! ! A10 A(4,5,8) 108.7738 estimate D2E/DX2 ! ! A11 A(4,5,9) 108.3094 estimate D2E/DX2 ! ! A12 A(4,5,10) 112.3899 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.9518 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4408 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.8656 estimate D2E/DX2 ! ! A16 A(5,10,11) 124.4219 estimate D2E/DX2 ! ! A17 A(5,10,12) 116.0386 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.5373 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8488 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8644 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.2863 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.4217 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.5371 estimate D2E/DX2 ! ! A24 A(4,15,16) 116.0389 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 1.0274 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.5365 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -179.2125 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.2236 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 63.4385 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.4725 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -57.9093 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -53.6505 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 63.4386 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -174.9983 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -174.998 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -57.909 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 63.6541 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 109.4194 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -70.0346 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -129.9095 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 50.6365 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -11.5459 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 169.0001 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 109.4192 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -70.0312 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -11.5464 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 169.0032 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -129.9097 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 50.6399 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 1.0276 estimate D2E/DX2 ! ! D27 D(5,10,11,14) -179.2089 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.54 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.2235 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727583 -0.366226 0.197156 2 1 0 -3.166946 0.570761 0.487279 3 1 0 -3.337604 -1.239181 0.331582 4 6 0 -0.597618 0.747606 -0.497559 5 6 0 0.597615 0.747607 0.497551 6 1 0 -0.200417 0.742863 -1.507467 7 1 0 -1.162394 1.664019 -0.364762 8 1 0 1.162391 1.664020 0.364754 9 1 0 0.200412 0.742864 1.507458 10 6 0 1.510676 -0.438559 0.299744 11 6 0 2.727587 -0.366226 -0.197144 12 1 0 1.110276 -1.395380 0.584805 13 1 0 3.166951 0.570758 -0.487274 14 1 0 3.337591 -1.239188 -0.331610 15 6 0 -1.510673 -0.438562 -0.299736 16 1 0 -1.110296 -1.395380 -0.584842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074782 0.000000 3 H 1.073427 1.824625 0.000000 4 C 2.502000 2.757286 3.484583 0.000000 5 C 3.519631 3.768727 4.411442 1.555257 0.000000 6 H 3.243823 3.578956 4.141563 1.085221 2.158002 7 H 2.624398 2.437092 3.693914 1.084629 2.163568 8 H 4.391114 4.466921 5.355337 2.163569 1.084629 9 H 3.394131 3.522710 4.222410 2.158001 1.085221 10 C 4.240117 4.788950 4.914044 2.547073 1.509900 11 C 5.469401 6.007653 6.150459 3.519639 2.502000 12 H 3.992317 4.708487 4.457820 2.946320 2.205182 13 H 6.007655 6.408432 6.801150 3.768735 2.757289 14 H 6.150446 6.801139 6.708059 4.411435 3.484585 15 C 1.316436 2.093171 2.092183 1.509900 2.547065 16 H 2.070337 3.040553 2.413531 2.205186 2.946341 6 7 8 9 10 6 H 0.000000 7 H 1.754908 0.000000 8 H 2.492185 2.436559 0.000000 9 H 3.041453 2.492183 1.754909 0.000000 10 C 2.754924 3.465214 2.132221 2.138019 0.000000 11 C 3.394147 4.391121 2.624398 3.243819 1.316435 12 H 3.266129 3.927675 3.067746 2.500246 1.075679 13 H 3.522724 4.466929 2.437095 3.578957 2.093171 14 H 4.222401 5.355331 3.693919 4.141569 2.092184 15 C 2.138025 2.132223 3.465208 2.754910 3.080248 16 H 2.500240 3.067747 3.927692 3.266154 2.927028 11 12 13 14 15 11 C 0.000000 12 H 2.070337 0.000000 13 H 1.074781 3.040553 0.000000 14 H 1.073428 2.413534 1.824624 0.000000 15 C 4.240119 2.926993 4.788952 4.914029 0.000000 16 H 3.992344 2.509784 4.708509 4.457827 1.075680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727583 -0.366226 -0.197156 2 1 0 3.166946 0.570761 -0.487279 3 1 0 3.337604 -1.239181 -0.331582 4 6 0 0.597618 0.747606 0.497559 5 6 0 -0.597615 0.747607 -0.497551 6 1 0 0.200417 0.742863 1.507467 7 1 0 1.162394 1.664019 0.364762 8 1 0 -1.162391 1.664020 -0.364754 9 1 0 -0.200412 0.742864 -1.507458 10 6 0 -1.510676 -0.438559 -0.299744 11 6 0 -2.727587 -0.366226 0.197144 12 1 0 -1.110276 -1.395380 -0.584805 13 1 0 -3.166951 0.570758 0.487274 14 1 0 -3.337591 -1.239188 0.331610 15 6 0 1.510673 -0.438562 0.299736 16 1 0 1.110296 -1.395380 0.584842 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368952 1.6563092 1.5526646 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4658602933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608254086 A.U. after 14 cycles Convg = 0.1359D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18329 -10.18311 -10.18180 -10.18180 -10.17061 Alpha occ. eigenvalues -- -10.17061 -0.81063 -0.76939 -0.71198 -0.63179 Alpha occ. eigenvalues -- -0.56877 -0.53713 -0.47879 -0.46146 -0.44056 Alpha occ. eigenvalues -- -0.39996 -0.39829 -0.38459 -0.36198 -0.33344 Alpha occ. eigenvalues -- -0.32288 -0.26279 -0.24739 Alpha virt. eigenvalues -- 0.02393 0.02819 0.11558 0.12021 0.13804 Alpha virt. eigenvalues -- 0.14667 0.15751 0.16825 0.18158 0.19545 Alpha virt. eigenvalues -- 0.19831 0.20675 0.25146 0.28995 0.31245 Alpha virt. eigenvalues -- 0.36734 0.38519 0.48123 0.50882 0.52970 Alpha virt. eigenvalues -- 0.53606 0.56925 0.57687 0.59884 0.63545 Alpha virt. eigenvalues -- 0.64272 0.64347 0.66749 0.69959 0.70069 Alpha virt. eigenvalues -- 0.76332 0.76847 0.80662 0.85218 0.85872 Alpha virt. eigenvalues -- 0.86381 0.89380 0.91358 0.92707 0.93565 Alpha virt. eigenvalues -- 0.95224 0.96849 0.96993 0.99782 1.11182 Alpha virt. eigenvalues -- 1.13037 1.18792 1.23496 1.30106 1.36753 Alpha virt. eigenvalues -- 1.44257 1.48163 1.51394 1.57663 1.61317 Alpha virt. eigenvalues -- 1.69475 1.76549 1.81310 1.82440 1.88812 Alpha virt. eigenvalues -- 1.89473 1.94903 2.01696 2.02205 2.06160 Alpha virt. eigenvalues -- 2.10037 2.16273 2.22628 2.25118 2.25745 Alpha virt. eigenvalues -- 2.36645 2.40333 2.43056 2.46056 2.53214 Alpha virt. eigenvalues -- 2.57716 2.65205 2.78343 2.80372 2.88228 Alpha virt. eigenvalues -- 2.91371 4.11109 4.14590 4.18669 4.34469 Alpha virt. eigenvalues -- 4.43656 4.50554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993859 0.369997 0.367412 -0.035979 -0.003038 0.002255 2 H 0.369997 0.575839 -0.045779 -0.013097 0.000188 0.000169 3 H 0.367412 -0.045779 0.570689 0.005445 -0.000121 -0.000229 4 C -0.035979 -0.013097 0.005445 5.050131 0.354063 0.363804 5 C -0.003038 0.000188 -0.000121 0.354063 5.050134 -0.042870 6 H 0.002255 0.000169 -0.000229 0.363804 -0.042870 0.593627 7 H -0.007459 0.007185 0.000064 0.362415 -0.030900 -0.034142 8 H 0.000026 -0.000033 0.000004 -0.030900 0.362414 -0.002526 9 H 0.002609 0.000162 -0.000080 -0.042871 0.363804 0.006359 10 C 0.000002 0.000032 0.000005 -0.048854 0.400276 -0.002339 11 C -0.000003 0.000000 0.000000 -0.003038 -0.035979 0.002609 12 H 0.000329 0.000000 0.000002 -0.002817 -0.056781 0.000112 13 H 0.000000 0.000000 0.000000 0.000188 -0.013097 0.000162 14 H 0.000000 0.000000 0.000000 -0.000121 0.005445 -0.000080 15 C 0.697535 -0.035501 -0.026076 0.400275 -0.048856 -0.033144 16 H -0.049125 0.006577 -0.008841 -0.056780 -0.002816 -0.002546 7 8 9 10 11 12 1 C -0.007459 0.000026 0.002609 0.000002 -0.000003 0.000329 2 H 0.007185 -0.000033 0.000162 0.000032 0.000000 0.000000 3 H 0.000064 0.000004 -0.000080 0.000005 0.000000 0.000002 4 C 0.362415 -0.030900 -0.042871 -0.048854 -0.003038 -0.002817 5 C -0.030900 0.362414 0.363804 0.400276 -0.035979 -0.056781 6 H -0.034142 -0.002526 0.006359 -0.002339 0.002609 0.000112 7 H 0.598145 -0.003529 -0.002526 0.005120 0.000026 -0.000100 8 H -0.003529 0.598147 -0.034141 -0.038863 -0.007459 0.005551 9 H -0.002526 -0.034141 0.593628 -0.033145 0.002255 -0.002546 10 C 0.005120 -0.038863 -0.033145 4.760859 0.697536 0.369491 11 C 0.000026 -0.007459 0.002255 0.697536 4.993859 -0.049125 12 H -0.000100 0.005551 -0.002546 0.369491 -0.049125 0.603789 13 H -0.000033 0.007185 0.000169 -0.035501 0.369997 0.006577 14 H 0.000004 0.000064 -0.000229 -0.026076 0.367412 -0.008841 15 C -0.038863 0.005120 -0.002339 -0.005391 0.000002 0.004655 16 H 0.005551 -0.000100 0.000112 0.004654 0.000329 0.001196 13 14 15 16 1 C 0.000000 0.000000 0.697535 -0.049125 2 H 0.000000 0.000000 -0.035501 0.006577 3 H 0.000000 0.000000 -0.026076 -0.008841 4 C 0.000188 -0.000121 0.400275 -0.056780 5 C -0.013097 0.005445 -0.048856 -0.002816 6 H 0.000162 -0.000080 -0.033144 -0.002546 7 H -0.000033 0.000004 -0.038863 0.005551 8 H 0.007185 0.000064 0.005120 -0.000100 9 H 0.000169 -0.000229 -0.002339 0.000112 10 C -0.035501 -0.026076 -0.005391 0.004654 11 C 0.369997 0.367412 0.000002 0.000329 12 H 0.006577 -0.008841 0.004655 0.001196 13 H 0.575840 -0.045779 0.000032 0.000000 14 H -0.045779 0.570690 0.000005 0.000002 15 C 0.000032 0.000005 4.760861 0.369491 16 H 0.000000 0.000002 0.369491 0.603788 Mulliken atomic charges: 1 1 C -0.338421 2 H 0.134261 3 H 0.137504 4 C -0.301865 5 C -0.301865 6 H 0.148777 7 H 0.139043 8 H 0.139042 9 H 0.148777 10 C -0.047807 11 C -0.338421 12 H 0.128509 13 H 0.134261 14 H 0.137503 15 C -0.047807 16 H 0.128509 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066657 4 C -0.014044 5 C -0.014046 10 C 0.080702 11 C -0.066657 15 C 0.080702 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 813.7627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1218 Z= 0.0001 Tot= 0.1218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3046 YY= -35.9372 ZZ= -39.8552 XY= 0.0000 XZ= -1.6406 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2723 YY= 2.0951 ZZ= -1.8228 XY= 0.0000 XZ= -1.6406 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -1.5348 ZZZ= 0.0002 XYY= 0.0001 XXY= -0.4757 XXZ= 0.0004 XZZ= 0.0000 YZZ= 1.0486 YYZ= 0.0002 XYZ= -0.7114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.8247 YYYY= -150.3727 ZZZZ= -91.0713 XXXY= -0.0004 XXXZ= -26.3885 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.6519 ZZZY= -0.0001 XXYY= -156.7765 XXZZ= -174.3534 YYZZ= -42.3891 XXYZ= -0.0005 YYXZ= -1.2445 ZZXY= 0.0000 N-N= 2.164658602933D+02 E-N=-9.751389149362D+02 KE= 2.325029598151D+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 -0.010983636 -0.000815830 0.004084683 2 1 -0.004067838 0.008761379 0.002623730 3 1 -0.005854009 -0.008042835 0.001458078 4 6 0.000343503 -0.009104742 0.010366186 5 6 -0.000341537 -0.009103371 -0.010363846 6 1 0.002938273 0.000722955 -0.007973616 7 1 -0.004277324 0.007005997 0.000568102 8 1 0.004277359 0.007006188 -0.000567835 9 1 -0.002938770 0.000723722 0.007973773 10 6 -0.015783134 0.010887417 0.007205014 11 6 0.010984042 -0.000816806 -0.004087255 12 1 -0.003667797 -0.009415918 0.002412116 13 1 0.004068361 0.008761825 -0.002622449 14 1 0.005853970 -0.008042179 -0.001456659 15 6 0.015780042 0.010887663 -0.007209455 16 1 0.003668495 -0.009415466 -0.002410568 ------------------------------------------------------------------- Cartesian Forces: Max 0.015783134 RMS 0.007064051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022402663 RMS 0.005366271 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21992 Eigenvalues --- 0.22000 0.22000 0.27209 0.31361 0.31361 Eigenvalues --- 0.35371 0.35371 0.35441 0.35441 0.36521 Eigenvalues --- 0.36521 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62828 0.62828 RFO step: Lambda=-4.38253197D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02984055 RMS(Int)= 0.00017798 Iteration 2 RMS(Cart)= 0.00033075 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.01001 0.00000 0.02700 0.02700 2.05804 R2 2.02848 0.01005 0.00000 0.02699 0.02699 2.05547 R3 2.48770 0.02240 0.00000 0.03541 0.03541 2.52311 R4 2.93901 0.00092 0.00000 0.00333 0.00333 2.94234 R5 2.05077 0.00849 0.00000 0.02372 0.02372 2.07449 R6 2.04965 0.00822 0.00000 0.02290 0.02290 2.07255 R7 2.85330 -0.00039 0.00000 -0.00123 -0.00123 2.85207 R8 2.04965 0.00822 0.00000 0.02290 0.02290 2.07255 R9 2.05077 0.00849 0.00000 0.02372 0.02372 2.07449 R10 2.85330 -0.00039 0.00000 -0.00123 -0.00123 2.85207 R11 2.48770 0.02240 0.00000 0.03541 0.03541 2.52311 R12 2.03274 0.01038 0.00000 0.02808 0.02808 2.06082 R13 2.03104 0.01001 0.00000 0.02700 0.02700 2.05804 R14 2.02849 0.01005 0.00000 0.02699 0.02699 2.05547 R15 2.03274 0.01038 0.00000 0.02808 0.02808 2.06082 A1 2.02958 -0.00013 0.00000 -0.00080 -0.00080 2.02879 A2 2.12666 -0.00025 0.00000 -0.00152 -0.00152 2.12514 A3 2.12693 0.00038 0.00000 0.00232 0.00232 2.12925 A4 1.89036 -0.00127 0.00000 -0.00574 -0.00576 1.88460 A5 1.89846 -0.00082 0.00000 -0.00128 -0.00133 1.89713 A6 1.96156 0.00401 0.00000 0.02060 0.02056 1.98212 A7 1.88411 0.00016 0.00000 -0.00880 -0.00884 1.87528 A8 1.91752 -0.00098 0.00000 -0.00271 -0.00272 1.91481 A9 1.91010 -0.00122 0.00000 -0.00319 -0.00325 1.90685 A10 1.89846 -0.00082 0.00000 -0.00128 -0.00132 1.89714 A11 1.89036 -0.00127 0.00000 -0.00574 -0.00576 1.88459 A12 1.96157 0.00401 0.00000 0.02058 0.02055 1.98212 A13 1.88411 0.00015 0.00000 -0.00880 -0.00884 1.87528 A14 1.91010 -0.00122 0.00000 -0.00319 -0.00325 1.90685 A15 1.91752 -0.00098 0.00000 -0.00270 -0.00271 1.91481 A16 2.17157 0.00161 0.00000 0.00717 0.00717 2.17874 A17 2.02526 -0.00046 0.00000 -0.00149 -0.00149 2.02377 A18 2.08632 -0.00115 0.00000 -0.00570 -0.00570 2.08062 A19 2.12666 -0.00025 0.00000 -0.00152 -0.00152 2.12514 A20 2.12694 0.00038 0.00000 0.00232 0.00232 2.12925 A21 2.02958 -0.00013 0.00000 -0.00079 -0.00079 2.02879 A22 2.17157 0.00161 0.00000 0.00717 0.00717 2.17874 A23 2.08632 -0.00115 0.00000 -0.00570 -0.00570 2.08061 A24 2.02526 -0.00046 0.00000 -0.00149 -0.00149 2.02377 D1 0.01793 0.00009 0.00000 0.00306 0.00306 0.02099 D2 -3.13350 0.00003 0.00000 0.00013 0.00013 -3.13337 D3 -3.12785 0.00013 0.00000 0.00422 0.00422 -3.12363 D4 0.00390 0.00007 0.00000 0.00129 0.00129 0.00519 D5 1.10721 -0.00007 0.00000 -0.01056 -0.01055 1.09666 D6 -3.13239 -0.00103 0.00000 -0.02488 -0.02487 3.12593 D7 -1.01071 -0.00056 0.00000 -0.01902 -0.01902 -1.02973 D8 -0.93638 0.00089 0.00000 0.00376 0.00377 -0.93261 D9 1.10721 -0.00007 0.00000 -0.01056 -0.01055 1.09666 D10 -3.05430 0.00040 0.00000 -0.00470 -0.00471 -3.05900 D11 -3.05429 0.00040 0.00000 -0.00470 -0.00471 -3.05900 D12 -1.01070 -0.00056 0.00000 -0.01902 -0.01903 -1.02973 D13 1.11097 -0.00009 0.00000 -0.01316 -0.01319 1.09779 D14 1.90973 0.00026 0.00000 0.01543 0.01542 1.92515 D15 -1.22233 0.00032 0.00000 0.01829 0.01829 -1.20404 D16 -2.26735 0.00063 0.00000 0.01995 0.01995 -2.24740 D17 0.88377 0.00069 0.00000 0.02281 0.02282 0.90659 D18 -0.20151 -0.00050 0.00000 0.00569 0.00569 -0.19583 D19 2.94961 -0.00044 0.00000 0.00855 0.00855 2.95816 D20 1.90973 0.00026 0.00000 0.01546 0.01545 1.92518 D21 -1.22227 0.00032 0.00000 0.01825 0.01825 -1.20403 D22 -0.20152 -0.00050 0.00000 0.00572 0.00572 -0.19580 D23 2.94966 -0.00044 0.00000 0.00851 0.00851 2.95818 D24 -2.26735 0.00063 0.00000 0.01998 0.01998 -2.24737 D25 0.88383 0.00069 0.00000 0.02277 0.02277 0.90660 D26 0.01794 0.00009 0.00000 0.00306 0.00306 0.02099 D27 -3.12779 0.00013 0.00000 0.00414 0.00414 -3.12365 D28 -3.13356 0.00003 0.00000 0.00020 0.00020 -3.13336 D29 0.00390 0.00007 0.00000 0.00128 0.00128 0.00518 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.005366 0.000300 NO Maximum Displacement 0.092940 0.001800 NO RMS Displacement 0.029884 0.001200 NO Predicted change in Energy=-2.225424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766681 -0.366936 0.194736 2 1 0 -3.212560 0.581199 0.491899 3 1 0 -3.386770 -1.251274 0.323369 4 6 0 -0.607057 0.743562 -0.487414 5 6 0 0.607050 0.743559 0.487397 6 1 0 -0.217577 0.751738 -1.513738 7 1 0 -1.173629 1.671512 -0.343337 8 1 0 1.173626 1.671508 0.343327 9 1 0 0.217570 0.751731 1.513721 10 6 0 1.529464 -0.436596 0.302388 11 6 0 2.766681 -0.366939 -0.194734 12 1 0 1.126867 -1.407303 0.593806 13 1 0 3.212573 0.581199 -0.491867 14 1 0 3.386773 -1.251276 -0.323359 15 6 0 -1.529474 -0.436591 -0.302412 16 1 0 -1.126887 -1.407296 -0.593848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 H 1.087709 1.848434 0.000000 4 C 2.522402 2.788201 3.516184 0.000000 5 C 3.563834 3.823062 4.467311 1.557020 0.000000 6 H 3.266228 3.608543 4.175021 1.097771 2.164398 7 H 2.642462 2.458382 3.726281 1.096747 2.173025 8 H 4.438846 4.522110 5.416666 2.173027 1.096747 9 H 3.449187 3.583154 4.291880 2.164397 1.097772 10 C 4.298058 4.853722 4.983322 2.565400 1.509251 11 C 5.547052 6.092762 6.238224 3.563843 2.522402 12 H 4.049857 4.774427 4.524424 2.966774 2.215341 13 H 6.092772 6.500010 6.897384 3.823082 2.788202 14 H 6.238227 6.897377 6.804347 4.467322 3.516184 15 C 1.335174 2.121227 2.122465 1.509252 2.565402 16 H 2.095982 3.079446 2.443911 2.215343 2.966784 6 7 8 9 10 6 H 0.000000 7 H 1.769140 0.000000 8 H 2.496019 2.445632 0.000000 9 H 3.058572 2.496016 1.769140 0.000000 10 C 2.786145 3.488236 2.138316 2.144882 0.000000 11 C 3.449204 4.438852 2.642460 3.266223 1.335174 12 H 3.303139 3.955960 3.089336 2.516843 1.090541 13 H 3.583188 4.522125 2.458379 3.608534 2.121227 14 H 4.291900 5.416674 3.726279 4.175015 2.122465 15 C 2.144880 2.138316 3.488239 2.786146 3.118154 16 H 2.516838 3.089336 3.955969 3.303152 2.966766 11 12 13 14 15 11 C 0.000000 12 H 2.095982 0.000000 13 H 1.089070 3.079447 0.000000 14 H 1.087709 2.443912 1.848434 0.000000 15 C 4.298069 2.966755 4.853741 4.983336 0.000000 16 H 4.049878 2.547534 4.774456 4.524448 1.090541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766573 -0.366331 -0.196232 2 1 0 3.212293 0.581803 -0.493635 3 1 0 3.386592 -1.250670 -0.325199 4 6 0 0.607317 0.744168 0.487081 5 6 0 -0.607315 0.744165 -0.487076 6 1 0 0.218391 0.752345 1.513614 7 1 0 1.173813 1.672118 0.342698 8 1 0 -1.173812 1.672115 -0.342701 9 1 0 -0.218387 0.752337 -1.513610 10 6 0 -1.529630 -0.435988 -0.301569 11 6 0 -2.766578 -0.366330 0.196220 12 1 0 -1.127191 -1.406696 -0.593203 13 1 0 -3.212310 0.581808 0.493592 14 1 0 -3.386601 -1.250667 0.325179 15 6 0 1.529634 -0.435985 0.301582 16 1 0 1.127204 -1.406690 0.593236 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9652768 1.6140038 1.5142744 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5032257344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610388602 A.U. after 11 cycles Convg = 0.8705D-08 -V/T = 2.0104 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 0.000806018 -0.000603681 -0.000542108 2 1 0.000423698 -0.000094876 -0.000115207 3 1 0.000436735 0.000267332 -0.000325198 4 6 -0.000381422 -0.002099359 0.002440515 5 6 0.000381281 -0.002099663 -0.002440990 6 1 -0.000197367 0.000360269 -0.000713220 7 1 0.000224526 0.000434587 0.000064621 8 1 -0.000224760 0.000434539 -0.000064767 9 1 0.000197557 0.000359995 0.000713144 10 6 -0.000199756 0.002115434 0.000022091 11 6 -0.000805488 -0.000603604 0.000542911 12 1 0.000473173 -0.000379381 -0.000431041 13 1 -0.000423909 -0.000094911 0.000114879 14 1 -0.000436994 0.000267256 0.000324698 15 6 0.000199801 0.002115379 -0.000021132 16 1 -0.000473092 -0.000379317 0.000430804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440990 RMS 0.000875069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001942684 RMS 0.000596253 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-03 DEPred=-2.23D-03 R= 9.59D-01 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7384D-01 Trust test= 9.59D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00630 0.00635 0.01696 0.01696 Eigenvalues --- 0.03194 0.03194 0.03194 0.03197 0.03977 Eigenvalues --- 0.03978 0.05357 0.05406 0.09427 0.09428 Eigenvalues --- 0.12909 0.12921 0.15914 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21680 0.21997 Eigenvalues --- 0.22000 0.22005 0.27186 0.30795 0.31361 Eigenvalues --- 0.35001 0.35371 0.35441 0.35443 0.36498 Eigenvalues --- 0.36521 0.36632 0.36687 0.36800 0.37766 Eigenvalues --- 0.62828 0.66967 RFO step: Lambda=-1.43043863D-04 EMin= 2.29780193D-03 Quartic linear search produced a step of -0.01174. Iteration 1 RMS(Cart)= 0.01896586 RMS(Int)= 0.00013031 Iteration 2 RMS(Cart)= 0.00023780 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 -0.00029 -0.00032 0.00022 -0.00010 2.05795 R2 2.05547 -0.00050 -0.00032 -0.00036 -0.00068 2.05480 R3 2.52311 -0.00193 -0.00042 -0.00173 -0.00215 2.52097 R4 2.94234 -0.00157 -0.00004 -0.00557 -0.00561 2.93673 R5 2.07449 0.00060 -0.00028 0.00255 0.00227 2.07676 R6 2.07255 0.00026 -0.00027 0.00157 0.00130 2.07385 R7 2.85207 -0.00194 0.00001 -0.00616 -0.00615 2.84592 R8 2.07255 0.00026 -0.00027 0.00157 0.00130 2.07385 R9 2.07449 0.00060 -0.00028 0.00255 0.00227 2.07676 R10 2.85207 -0.00194 0.00001 -0.00616 -0.00615 2.84592 R11 2.52311 -0.00193 -0.00042 -0.00173 -0.00215 2.52097 R12 2.06082 0.00005 -0.00033 0.00117 0.00084 2.06166 R13 2.05804 -0.00029 -0.00032 0.00022 -0.00010 2.05795 R14 2.05547 -0.00050 -0.00032 -0.00036 -0.00068 2.05480 R15 2.06082 0.00005 -0.00033 0.00117 0.00084 2.06166 A1 2.02879 0.00043 0.00001 0.00263 0.00264 2.03142 A2 2.12514 -0.00027 0.00002 -0.00172 -0.00170 2.12344 A3 2.12925 -0.00016 -0.00003 -0.00092 -0.00095 2.12831 A4 1.88460 0.00009 0.00007 0.00085 0.00091 1.88551 A5 1.89713 -0.00045 0.00002 -0.00263 -0.00262 1.89451 A6 1.98212 0.00062 -0.00024 0.00447 0.00423 1.98635 A7 1.87528 -0.00010 0.00010 -0.00409 -0.00399 1.87129 A8 1.91481 -0.00036 0.00003 -0.00189 -0.00186 1.91294 A9 1.90685 0.00017 0.00004 0.00278 0.00282 1.90967 A10 1.89714 -0.00046 0.00002 -0.00263 -0.00263 1.89451 A11 1.88459 0.00009 0.00007 0.00085 0.00092 1.88551 A12 1.98212 0.00062 -0.00024 0.00448 0.00423 1.98636 A13 1.87528 -0.00010 0.00010 -0.00409 -0.00399 1.87129 A14 1.90685 0.00017 0.00004 0.00278 0.00282 1.90967 A15 1.91481 -0.00036 0.00003 -0.00190 -0.00187 1.91294 A16 2.17874 0.00008 -0.00008 0.00062 0.00054 2.17928 A17 2.02377 0.00067 0.00002 0.00415 0.00417 2.02793 A18 2.08062 -0.00075 0.00007 -0.00474 -0.00468 2.07594 A19 2.12514 -0.00027 0.00002 -0.00172 -0.00170 2.12344 A20 2.12925 -0.00016 -0.00003 -0.00092 -0.00095 2.12831 A21 2.02879 0.00043 0.00001 0.00263 0.00264 2.03142 A22 2.17874 0.00008 -0.00008 0.00062 0.00054 2.17928 A23 2.08061 -0.00075 0.00007 -0.00474 -0.00467 2.07594 A24 2.02377 0.00067 0.00002 0.00415 0.00417 2.02793 D1 0.02099 -0.00008 -0.00004 -0.00318 -0.00321 0.01778 D2 -3.13337 -0.00002 0.00000 0.00021 0.00021 -3.13316 D3 -3.12363 -0.00019 -0.00005 -0.00632 -0.00637 -3.13000 D4 0.00519 -0.00012 -0.00002 -0.00293 -0.00295 0.00225 D5 1.09666 0.00003 0.00012 -0.02708 -0.02696 1.06970 D6 3.12593 -0.00029 0.00029 -0.03285 -0.03256 3.09338 D7 -1.02973 -0.00028 0.00022 -0.03173 -0.03150 -1.06123 D8 -0.93261 0.00035 -0.00004 -0.02131 -0.02136 -0.95397 D9 1.09666 0.00003 0.00012 -0.02708 -0.02696 1.06970 D10 -3.05900 0.00004 0.00006 -0.02596 -0.02590 -3.08491 D11 -3.05900 0.00004 0.00006 -0.02596 -0.02590 -3.08490 D12 -1.02973 -0.00028 0.00022 -0.03172 -0.03150 -1.06123 D13 1.09779 -0.00027 0.00015 -0.03060 -0.03044 1.06734 D14 1.92515 0.00007 -0.00018 0.02459 0.02441 1.94957 D15 -1.20404 0.00002 -0.00021 0.02135 0.02114 -1.18291 D16 -2.24740 0.00035 -0.00023 0.02735 0.02711 -2.22028 D17 0.90659 0.00029 -0.00027 0.02411 0.02384 0.93043 D18 -0.19583 0.00011 -0.00007 0.02292 0.02285 -0.17298 D19 2.95816 0.00006 -0.00010 0.01968 0.01957 2.97773 D20 1.92518 0.00007 -0.00018 0.02458 0.02440 1.94958 D21 -1.20403 0.00002 -0.00021 0.02135 0.02114 -1.18289 D22 -0.19580 0.00011 -0.00007 0.02291 0.02284 -0.17296 D23 2.95818 0.00006 -0.00010 0.01968 0.01957 2.97775 D24 -2.24737 0.00035 -0.00023 0.02733 0.02710 -2.22027 D25 0.90660 0.00029 -0.00027 0.02411 0.02384 0.93044 D26 0.02099 -0.00008 -0.00004 -0.00318 -0.00322 0.01778 D27 -3.12365 -0.00019 -0.00005 -0.00630 -0.00635 -3.13000 D28 -3.13336 -0.00002 0.00000 0.00020 0.00019 -3.13317 D29 0.00518 -0.00012 -0.00002 -0.00292 -0.00294 0.00225 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.052900 0.001800 NO RMS Displacement 0.018921 0.001200 NO Predicted change in Energy=-7.393750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763454 -0.377570 0.189882 2 1 0 -3.218211 0.566674 0.485787 3 1 0 -3.376633 -1.267618 0.308876 4 6 0 -0.612935 0.751276 -0.477583 5 6 0 0.612931 0.751273 0.477572 6 1 0 -0.239184 0.776467 -1.510742 7 1 0 -1.181883 1.675581 -0.315344 8 1 0 1.181880 1.675578 0.315336 9 1 0 0.239179 0.776462 1.510731 10 6 0 1.523299 -0.434958 0.298364 11 6 0 2.763453 -0.377573 -0.189881 12 1 0 1.114354 -1.403950 0.588304 13 1 0 3.218217 0.566673 -0.485772 14 1 0 3.376629 -1.267621 -0.308881 15 6 0 -1.523305 -0.434955 -0.298378 16 1 0 -1.114368 -1.403944 -0.588336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089019 0.000000 3 H 1.087351 1.849600 0.000000 4 C 2.518835 2.783814 3.511762 0.000000 5 C 3.571698 3.835596 4.474483 1.554050 0.000000 6 H 3.255129 3.592318 4.163278 1.098973 2.163360 7 H 2.640463 2.453185 3.724110 1.097435 2.168967 8 H 4.449361 4.540873 5.426093 2.168967 1.097435 9 H 3.477389 3.612211 4.323980 2.163360 1.098973 10 C 4.288509 4.849775 4.970187 2.563736 1.505998 11 C 5.539938 6.093311 6.224274 3.571704 2.518835 12 H 4.031078 4.760776 4.501736 2.960514 2.215552 13 H 6.093315 6.509342 6.891163 3.835606 2.783815 14 H 6.224273 6.891158 6.781458 4.474487 3.511762 15 C 1.334038 2.119170 2.120591 1.505998 2.563735 16 H 2.092498 3.076237 2.437502 2.215552 2.960521 6 7 8 9 10 6 H 0.000000 7 H 1.768068 0.000000 8 H 2.482415 2.446453 0.000000 9 H 3.059106 2.482414 1.768068 0.000000 10 C 2.801207 3.485545 2.138041 2.141573 0.000000 11 C 3.477400 4.449366 2.640463 3.255125 1.334038 12 H 3.315460 3.946238 3.092339 2.524083 1.090984 13 H 3.612229 4.540881 2.453184 3.592312 2.119170 14 H 4.323988 5.426096 3.724110 4.163275 2.120591 15 C 2.141574 2.138040 3.485545 2.801206 3.104496 16 H 2.524079 3.092338 3.946244 3.315470 2.946601 11 12 13 14 15 11 C 0.000000 12 H 2.092498 0.000000 13 H 1.089019 3.076237 0.000000 14 H 1.087351 2.437502 1.849600 0.000000 15 C 4.288515 2.946592 4.849784 4.970191 0.000000 16 H 4.031092 2.520255 4.760793 4.501748 1.090984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763172 -0.376686 -0.193910 2 1 0 3.217499 0.567558 -0.490477 3 1 0 3.376177 -1.266734 -0.313797 4 6 0 0.613629 0.752161 0.476686 5 6 0 -0.613627 0.752159 -0.476683 6 1 0 0.241382 0.777352 1.510388 7 1 0 1.182340 1.676466 0.313618 8 1 0 -1.182339 1.676465 -0.313619 9 1 0 -0.241380 0.777347 -1.510385 10 6 0 -1.523734 -0.434072 -0.296149 11 6 0 -2.763176 -0.376685 0.193901 12 1 0 -1.115212 -1.403063 -0.586685 13 1 0 -3.217508 0.567561 0.490454 14 1 0 -3.376179 -1.266734 0.313793 15 6 0 1.523736 -0.434070 0.296155 16 1 0 1.115221 -1.403059 0.586709 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9392497 1.6202136 1.5151864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6901621628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610482228 A.U. after 11 cycles Convg = 0.3545D-08 -V/T = 2.0103 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 -0.000210510 -0.000155894 -0.000189733 2 1 0.000176550 -0.000195640 0.000002442 3 1 0.000191862 0.000206893 -0.000105001 4 6 0.000042098 -0.000527286 0.000757189 5 6 -0.000042054 -0.000527242 -0.000757053 6 1 -0.000149246 0.000149568 -0.000141771 7 1 0.000093891 -0.000068762 -0.000053661 8 1 -0.000093839 -0.000068781 0.000053698 9 1 0.000149207 0.000149596 0.000141759 10 6 0.000033003 0.000471096 0.000093994 11 6 0.000210500 -0.000155909 0.000189480 12 1 0.000150571 0.000120008 -0.000252439 13 1 -0.000176532 -0.000195623 -0.000002350 14 1 -0.000191824 0.000206891 0.000105116 15 6 -0.000033195 0.000471119 -0.000094261 16 1 -0.000150482 0.000119965 0.000252590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757189 RMS 0.000252615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000657171 RMS 0.000192858 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= -9.36D-05 DEPred=-7.39D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.2873D-01 3.5725D-01 Trust test= 1.27D+00 RLast= 1.19D-01 DXMaxT set to 3.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00436 0.00635 0.01679 0.01690 Eigenvalues --- 0.03133 0.03194 0.03194 0.03210 0.03945 Eigenvalues --- 0.03970 0.05034 0.05398 0.09469 0.09494 Eigenvalues --- 0.12939 0.13051 0.15363 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.20451 0.21994 Eigenvalues --- 0.22000 0.22013 0.27529 0.31361 0.31544 Eigenvalues --- 0.35148 0.35371 0.35441 0.35538 0.36521 Eigenvalues --- 0.36603 0.36632 0.36731 0.36800 0.37767 Eigenvalues --- 0.62828 0.66572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.17200637D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41183 -0.41183 Iteration 1 RMS(Cart)= 0.02070929 RMS(Int)= 0.00011029 Iteration 2 RMS(Cart)= 0.00022686 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05795 -0.00024 -0.00004 -0.00047 -0.00051 2.05744 R2 2.05480 -0.00029 -0.00028 -0.00055 -0.00083 2.05396 R3 2.52097 -0.00026 -0.00088 0.00034 -0.00054 2.52042 R4 2.93673 -0.00023 -0.00231 -0.00028 -0.00259 2.93414 R5 2.07676 0.00009 0.00094 0.00040 0.00133 2.07809 R6 2.07385 -0.00011 0.00054 -0.00027 0.00026 2.07412 R7 2.84592 -0.00035 -0.00253 -0.00067 -0.00320 2.84272 R8 2.07385 -0.00011 0.00054 -0.00027 0.00026 2.07412 R9 2.07676 0.00009 0.00094 0.00040 0.00133 2.07809 R10 2.84592 -0.00035 -0.00253 -0.00067 -0.00320 2.84272 R11 2.52097 -0.00026 -0.00088 0.00034 -0.00054 2.52042 R12 2.06166 -0.00023 0.00034 -0.00055 -0.00020 2.06146 R13 2.05795 -0.00024 -0.00004 -0.00047 -0.00051 2.05744 R14 2.05480 -0.00029 -0.00028 -0.00055 -0.00083 2.05396 R15 2.06166 -0.00023 0.00034 -0.00055 -0.00020 2.06146 A1 2.03142 0.00008 0.00109 0.00030 0.00138 2.03280 A2 2.12344 -0.00003 -0.00070 0.00000 -0.00070 2.12274 A3 2.12831 -0.00005 -0.00039 -0.00029 -0.00068 2.12763 A4 1.88551 -0.00011 0.00038 0.00008 0.00045 1.88596 A5 1.89451 -0.00016 -0.00108 -0.00059 -0.00167 1.89284 A6 1.98635 0.00066 0.00174 0.00471 0.00645 1.99280 A7 1.87129 0.00000 -0.00164 -0.00235 -0.00399 1.86730 A8 1.91294 -0.00019 -0.00077 -0.00021 -0.00099 1.91195 A9 1.90967 -0.00022 0.00116 -0.00203 -0.00087 1.90880 A10 1.89451 -0.00016 -0.00108 -0.00059 -0.00167 1.89284 A11 1.88551 -0.00011 0.00038 0.00008 0.00045 1.88596 A12 1.98636 0.00066 0.00174 0.00471 0.00645 1.99280 A13 1.87129 0.00000 -0.00164 -0.00235 -0.00399 1.86730 A14 1.90967 -0.00022 0.00116 -0.00203 -0.00087 1.90880 A15 1.91294 -0.00019 -0.00077 -0.00021 -0.00099 1.91195 A16 2.17928 0.00019 0.00022 0.00127 0.00149 2.18077 A17 2.02793 0.00005 0.00172 0.00003 0.00175 2.02968 A18 2.07594 -0.00024 -0.00193 -0.00128 -0.00321 2.07273 A19 2.12344 -0.00003 -0.00070 0.00000 -0.00070 2.12274 A20 2.12831 -0.00005 -0.00039 -0.00029 -0.00068 2.12763 A21 2.03142 0.00008 0.00109 0.00030 0.00138 2.03280 A22 2.17928 0.00019 0.00022 0.00127 0.00149 2.18077 A23 2.07594 -0.00024 -0.00193 -0.00128 -0.00321 2.07273 A24 2.02793 0.00005 0.00172 0.00003 0.00175 2.02968 D1 0.01778 -0.00010 -0.00132 -0.00444 -0.00576 0.01202 D2 -3.13316 -0.00006 0.00009 -0.00182 -0.00174 -3.13491 D3 -3.13000 -0.00007 -0.00262 -0.00268 -0.00530 -3.13529 D4 0.00225 -0.00003 -0.00121 -0.00006 -0.00128 0.00097 D5 1.06970 0.00000 -0.01110 0.01759 0.00648 1.07619 D6 3.09338 -0.00015 -0.01341 0.01456 0.00115 3.09453 D7 -1.06123 -0.00004 -0.01297 0.01746 0.00449 -1.05675 D8 -0.95397 0.00015 -0.00880 0.02062 0.01182 -0.94215 D9 1.06970 0.00000 -0.01110 0.01759 0.00648 1.07619 D10 -3.08491 0.00011 -0.01067 0.02049 0.00982 -3.07508 D11 -3.08490 0.00011 -0.01067 0.02049 0.00982 -3.07508 D12 -1.06123 -0.00004 -0.01297 0.01746 0.00449 -1.05675 D13 1.06734 0.00006 -0.01254 0.02036 0.00783 1.07517 D14 1.94957 0.00008 0.01005 0.01711 0.02717 1.97674 D15 -1.18291 0.00005 0.00870 0.01456 0.02327 -1.15964 D16 -2.22028 0.00024 0.01117 0.02027 0.03144 -2.18884 D17 0.93043 0.00021 0.00982 0.01773 0.02754 0.95797 D18 -0.17298 0.00000 0.00941 0.01613 0.02554 -0.14743 D19 2.97773 -0.00004 0.00806 0.01358 0.02164 2.99937 D20 1.94958 0.00008 0.01005 0.01711 0.02716 1.97674 D21 -1.18289 0.00005 0.00870 0.01455 0.02325 -1.15964 D22 -0.17296 0.00000 0.00941 0.01613 0.02554 -0.14743 D23 2.97775 -0.00004 0.00806 0.01357 0.02163 2.99938 D24 -2.22027 0.00024 0.01116 0.02027 0.03144 -2.18883 D25 0.93044 0.00021 0.00982 0.01772 0.02753 0.95797 D26 0.01778 -0.00010 -0.00132 -0.00444 -0.00576 0.01202 D27 -3.13000 -0.00007 -0.00261 -0.00269 -0.00530 -3.13530 D28 -3.13317 -0.00006 0.00008 -0.00181 -0.00174 -3.13491 D29 0.00225 -0.00003 -0.00121 -0.00006 -0.00128 0.00097 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.060440 0.001800 NO RMS Displacement 0.020614 0.001200 NO Predicted change in Energy=-2.709187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779930 -0.369111 0.185335 2 1 0 -3.234036 0.580128 0.464814 3 1 0 -3.397546 -1.255467 0.304905 4 6 0 -0.617613 0.742151 -0.470386 5 6 0 0.617609 0.742147 0.470378 6 1 0 -0.255490 0.766755 -1.508439 7 1 0 -1.180271 1.669900 -0.304957 8 1 0 1.180269 1.669896 0.304952 9 1 0 0.255486 0.766748 1.508431 10 6 0 1.533557 -0.436613 0.284656 11 6 0 2.779927 -0.369114 -0.185340 12 1 0 1.127181 -1.411838 0.556330 13 1 0 3.234037 0.580126 -0.464809 14 1 0 3.397542 -1.255471 -0.304913 15 6 0 -1.533563 -0.436609 -0.284669 16 1 0 -1.127190 -1.411833 -0.556353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088749 0.000000 3 H 1.086911 1.849788 0.000000 4 C 2.518033 2.783257 3.509927 0.000000 5 C 3.586003 3.855055 4.487685 1.552678 0.000000 6 H 3.245283 3.577750 4.153327 1.099678 2.163012 7 H 2.637586 2.449102 3.721024 1.097575 2.166620 8 H 4.455899 4.549641 5.432692 2.166619 1.097575 9 H 3.500644 3.647016 4.345397 2.163013 1.099678 10 C 4.315158 4.878131 4.998671 2.566535 1.504303 11 C 5.572200 6.123031 6.259964 3.586006 2.518033 12 H 4.060841 4.795468 4.534405 2.956031 2.215108 13 H 6.123033 6.534536 6.923854 3.855060 2.783257 14 H 6.259963 6.923852 6.822398 4.487688 3.509927 15 C 1.333751 2.118274 2.119566 1.504303 2.566535 16 H 2.090196 3.074001 2.433255 2.215108 2.956033 6 7 8 9 10 6 H 0.000000 7 H 1.766143 0.000000 8 H 2.483033 2.438060 0.000000 9 H 3.059837 2.483034 1.766143 0.000000 10 C 2.804277 3.485671 2.136026 2.139899 0.000000 11 C 3.500649 4.455901 2.637586 3.245280 1.333751 12 H 3.304742 3.945029 3.092425 2.532308 1.090877 13 H 3.647025 4.549645 2.449101 3.577746 2.118274 14 H 4.345402 5.432694 3.721023 4.153324 2.119566 15 C 2.139899 2.136026 3.485671 2.804277 3.119512 16 H 2.532306 3.092425 3.945031 3.304745 2.955998 11 12 13 14 15 11 C 0.000000 12 H 2.090196 0.000000 13 H 1.088749 3.074001 0.000000 14 H 1.086911 2.433255 1.849788 0.000000 15 C 4.315162 2.955996 4.878135 4.998674 0.000000 16 H 4.060847 2.514011 4.795475 4.534410 1.090877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779691 -0.367723 -0.188853 2 1 0 3.233444 0.581516 -0.468905 3 1 0 3.397155 -1.254080 -0.309205 4 6 0 0.618205 0.743540 0.469602 5 6 0 -0.618204 0.743538 -0.469600 6 1 0 0.257395 0.768144 1.508111 7 1 0 1.180655 1.671289 0.303462 8 1 0 -1.180654 1.671288 -0.303463 9 1 0 -0.257394 0.768139 -1.508110 10 6 0 -1.533918 -0.435221 -0.282722 11 6 0 -2.779693 -0.367722 0.188849 12 1 0 -1.127886 -1.410446 -0.554910 13 1 0 -3.233448 0.581518 0.468892 14 1 0 -3.397157 -1.254079 0.309202 15 6 0 1.533919 -0.435220 0.282726 16 1 0 1.127890 -1.410444 0.554922 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1464461 1.6042791 1.5010664 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5282089086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610512689 A.U. after 10 cycles Convg = 0.3124D-08 -V/T = 2.0103 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 -0.000163557 0.000174387 -0.000033660 2 1 -0.000030557 -0.000087892 0.000025285 3 1 -0.000012248 0.000030863 0.000008013 4 6 0.000183791 0.000468038 -0.000272172 5 6 -0.000183842 0.000468067 0.000272128 6 1 -0.000075902 -0.000037451 0.000145558 7 1 0.000023006 -0.000138120 0.000020498 8 1 -0.000022980 -0.000138101 -0.000020470 9 1 0.000075886 -0.000037451 -0.000145572 10 6 0.000061026 -0.000504239 -0.000053852 11 6 0.000163472 0.000174395 0.000033605 12 1 -0.000087683 0.000094376 -0.000060745 13 1 0.000030573 -0.000087894 -0.000025284 14 1 0.000012263 0.000030860 -0.000008012 15 6 -0.000060904 -0.000504214 0.000053959 16 1 0.000087657 0.000094375 0.000060721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504239 RMS 0.000173829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000352654 RMS 0.000094539 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= -3.05D-05 DEPred=-2.71D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 9.56D-02 DXNew= 6.2873D-01 2.8679D-01 Trust test= 1.12D+00 RLast= 9.56D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.00297 0.00635 0.01677 0.01686 Eigenvalues --- 0.03142 0.03194 0.03194 0.03211 0.03901 Eigenvalues --- 0.03939 0.05371 0.05386 0.09534 0.09543 Eigenvalues --- 0.12981 0.13169 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16489 0.21992 0.21993 Eigenvalues --- 0.22000 0.22156 0.27514 0.31361 0.33359 Eigenvalues --- 0.35366 0.35371 0.35441 0.35766 0.36521 Eigenvalues --- 0.36611 0.36632 0.36767 0.36800 0.37387 Eigenvalues --- 0.62828 0.68091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.37543529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13356 -0.12101 -0.01255 Iteration 1 RMS(Cart)= 0.00781988 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00004724 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05744 -0.00006 -0.00007 -0.00013 -0.00020 2.05724 R2 2.05396 -0.00002 -0.00012 -0.00004 -0.00016 2.05381 R3 2.52042 0.00020 -0.00010 0.00027 0.00017 2.52060 R4 2.93414 0.00003 -0.00042 -0.00014 -0.00055 2.93358 R5 2.07809 -0.00016 0.00021 -0.00037 -0.00017 2.07792 R6 2.07412 -0.00013 0.00005 -0.00029 -0.00023 2.07388 R7 2.84272 0.00035 -0.00050 0.00094 0.00044 2.84316 R8 2.07412 -0.00013 0.00005 -0.00029 -0.00023 2.07388 R9 2.07809 -0.00016 0.00021 -0.00037 -0.00017 2.07792 R10 2.84272 0.00035 -0.00050 0.00094 0.00044 2.84316 R11 2.52042 0.00020 -0.00010 0.00027 0.00017 2.52060 R12 2.06146 -0.00007 -0.00002 -0.00011 -0.00012 2.06134 R13 2.05744 -0.00006 -0.00007 -0.00013 -0.00020 2.05724 R14 2.05396 -0.00002 -0.00012 -0.00004 -0.00016 2.05381 R15 2.06146 -0.00007 -0.00002 -0.00011 -0.00012 2.06134 A1 2.03280 -0.00007 0.00022 -0.00036 -0.00014 2.03266 A2 2.12274 0.00008 -0.00012 0.00047 0.00036 2.12310 A3 2.12763 -0.00001 -0.00010 -0.00011 -0.00021 2.12742 A4 1.88596 0.00003 0.00007 -0.00003 0.00004 1.88600 A5 1.89284 0.00010 -0.00026 0.00074 0.00049 1.89333 A6 1.99280 -0.00015 0.00091 -0.00078 0.00013 1.99293 A7 1.86730 0.00000 -0.00058 0.00042 -0.00016 1.86713 A8 1.91195 0.00003 -0.00016 -0.00035 -0.00051 1.91145 A9 1.90880 0.00000 -0.00008 0.00008 0.00000 1.90879 A10 1.89284 0.00010 -0.00026 0.00074 0.00049 1.89333 A11 1.88596 0.00003 0.00007 -0.00003 0.00004 1.88600 A12 1.99280 -0.00015 0.00091 -0.00078 0.00013 1.99293 A13 1.86730 0.00000 -0.00058 0.00042 -0.00016 1.86713 A14 1.90880 0.00000 -0.00008 0.00008 0.00000 1.90879 A15 1.91195 0.00003 -0.00016 -0.00035 -0.00051 1.91144 A16 2.18077 -0.00003 0.00021 -0.00017 0.00004 2.18080 A17 2.02968 -0.00009 0.00029 -0.00042 -0.00013 2.02955 A18 2.07273 0.00012 -0.00049 0.00059 0.00010 2.07283 A19 2.12274 0.00008 -0.00012 0.00047 0.00036 2.12310 A20 2.12763 -0.00001 -0.00010 -0.00011 -0.00021 2.12742 A21 2.03280 -0.00007 0.00022 -0.00036 -0.00014 2.03266 A22 2.18077 -0.00003 0.00021 -0.00017 0.00004 2.18080 A23 2.07273 0.00012 -0.00049 0.00059 0.00010 2.07283 A24 2.02968 -0.00009 0.00029 -0.00042 -0.00013 2.02955 D1 0.01202 -0.00002 -0.00081 -0.00094 -0.00175 0.01027 D2 -3.13491 -0.00002 -0.00023 -0.00040 -0.00063 -3.13553 D3 -3.13529 0.00000 -0.00079 -0.00047 -0.00126 -3.13655 D4 0.00097 0.00000 -0.00021 0.00007 -0.00014 0.00083 D5 1.07619 0.00001 0.00053 0.00026 0.00079 1.07698 D6 3.09453 0.00007 -0.00026 0.00113 0.00087 3.09540 D7 -1.05675 0.00003 0.00020 0.00014 0.00034 -1.05640 D8 -0.94215 -0.00006 0.00131 -0.00061 0.00070 -0.94144 D9 1.07619 0.00001 0.00053 0.00026 0.00079 1.07698 D10 -3.07508 -0.00003 0.00099 -0.00073 0.00026 -3.07482 D11 -3.07508 -0.00003 0.00099 -0.00073 0.00026 -3.07482 D12 -1.05675 0.00003 0.00020 0.00014 0.00034 -1.05640 D13 1.07517 -0.00001 0.00066 -0.00085 -0.00019 1.07498 D14 1.97674 0.00007 0.00394 0.00933 0.01327 1.99001 D15 -1.15964 0.00007 0.00337 0.00880 0.01217 -1.14747 D16 -2.18884 0.00003 0.00454 0.00850 0.01304 -2.17580 D17 0.95797 0.00002 0.00398 0.00797 0.01194 0.96991 D18 -0.14743 0.00005 0.00370 0.00885 0.01255 -0.13488 D19 2.99937 0.00004 0.00314 0.00832 0.01145 3.01083 D20 1.97674 0.00007 0.00393 0.00933 0.01327 1.99001 D21 -1.15964 0.00007 0.00337 0.00880 0.01217 -1.14747 D22 -0.14743 0.00005 0.00370 0.00885 0.01255 -0.13488 D23 2.99938 0.00004 0.00313 0.00832 0.01145 3.01083 D24 -2.18883 0.00003 0.00454 0.00850 0.01304 -2.17580 D25 0.95797 0.00002 0.00398 0.00797 0.01194 0.96991 D26 0.01202 -0.00002 -0.00081 -0.00094 -0.00175 0.01027 D27 -3.13530 0.00000 -0.00079 -0.00047 -0.00126 -3.13655 D28 -3.13491 -0.00002 -0.00023 -0.00040 -0.00063 -3.13553 D29 0.00097 0.00000 -0.00021 0.00007 -0.00014 0.00083 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.029567 0.001800 NO RMS Displacement 0.007811 0.001200 NO Predicted change in Energy=-3.869613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784301 -0.368060 0.183432 2 1 0 -3.241421 0.582156 0.454131 3 1 0 -3.401381 -1.254416 0.305005 4 6 0 -0.619482 0.741748 -0.467677 5 6 0 0.619479 0.741745 0.467670 6 1 0 -0.261827 0.765893 -1.507195 7 1 0 -1.181534 1.669407 -0.300512 8 1 0 1.181532 1.669404 0.300509 9 1 0 0.261824 0.765886 1.507189 10 6 0 1.534826 -0.437192 0.278272 11 6 0 2.784297 -0.368063 -0.183440 12 1 0 1.125467 -1.413631 0.540688 13 1 0 3.241419 0.582153 -0.454132 14 1 0 3.401376 -1.254420 -0.305016 15 6 0 -1.534831 -0.437188 -0.278283 16 1 0 -1.125475 -1.413626 -0.540707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088644 0.000000 3 H 1.086828 1.849546 0.000000 4 C 2.518343 2.783839 3.510081 0.000000 5 C 3.591403 3.864220 4.492041 1.552385 0.000000 6 H 3.241441 3.571910 4.150002 1.099590 2.162724 7 H 2.637107 2.448415 3.720634 1.097451 2.166635 8 H 4.460134 4.557216 5.436160 2.166635 1.097451 9 H 3.509563 3.662705 4.352693 2.162724 1.099590 10 C 4.320721 4.886975 5.003470 2.566590 1.504534 11 C 5.580670 6.133407 6.267920 3.591404 2.518343 12 H 4.062897 4.802121 4.535775 2.950814 2.215175 13 H 6.133408 6.546156 6.933691 3.864223 2.783839 14 H 6.267919 6.933690 6.830054 4.492043 3.510081 15 C 1.333842 2.118476 2.119457 1.504534 2.566589 16 H 2.090285 3.074097 2.433172 2.215175 2.950816 6 7 8 9 10 6 H 0.000000 7 H 1.765866 0.000000 8 H 2.483427 2.438300 0.000000 9 H 3.059529 2.483428 1.765866 0.000000 10 C 2.804151 3.485880 2.136132 2.139665 0.000000 11 C 3.509566 4.460135 2.637107 3.241440 1.333842 12 H 3.296776 3.941446 3.092884 2.535803 1.090812 13 H 3.662709 4.557218 2.448415 3.571908 2.118476 14 H 4.352695 5.436161 3.720634 4.150001 2.119457 15 C 2.139665 2.136132 3.485880 2.804151 3.119702 16 H 2.535802 3.092884 3.941446 3.296778 2.949805 11 12 13 14 15 11 C 0.000000 12 H 2.090285 0.000000 13 H 1.088644 3.074097 0.000000 14 H 1.086828 2.433172 1.849546 0.000000 15 C 4.320722 2.949803 4.886977 5.003471 0.000000 16 H 4.062900 2.497229 4.802124 4.535777 1.090812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784108 -0.366686 -0.186302 2 1 0 3.240950 0.583529 -0.457470 3 1 0 3.401063 -1.253043 -0.308511 4 6 0 0.619962 0.743122 0.467036 5 6 0 -0.619961 0.743121 -0.467036 6 1 0 0.263376 0.767265 1.506922 7 1 0 1.181842 1.670781 0.299294 8 1 0 -1.181841 1.670781 -0.299295 9 1 0 -0.263376 0.767263 -1.506921 10 6 0 -1.535114 -0.435815 -0.276697 11 6 0 -2.784109 -0.366686 0.186300 12 1 0 -1.126026 -1.412254 -0.539536 13 1 0 -3.240952 0.583530 0.457464 14 1 0 -3.401063 -1.253042 0.308510 15 6 0 1.535114 -0.435815 0.276699 16 1 0 1.126027 -1.412253 0.539542 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1968687 1.6009505 1.4972105 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4838810876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610517698 A.U. after 10 cycles Convg = 0.3081D-08 -V/T = 2.0103 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 0.000013241 0.000109109 -0.000037015 2 1 -0.000031548 -0.000017594 0.000015526 3 1 -0.000046863 -0.000021239 0.000015727 4 6 0.000131622 0.000280402 -0.000258511 5 6 -0.000131610 0.000280430 0.000258548 6 1 -0.000032552 -0.000031671 0.000054278 7 1 -0.000023819 -0.000082094 0.000014502 8 1 0.000023838 -0.000082091 -0.000014482 9 1 0.000032528 -0.000031648 -0.000054278 10 6 0.000134721 -0.000300991 -0.000088868 11 6 -0.000013308 0.000109105 0.000036938 12 1 -0.000047052 0.000064049 -0.000003680 13 1 0.000031572 -0.000017591 -0.000015497 14 1 0.000046887 -0.000021234 -0.000015695 15 6 -0.000134705 -0.000300977 0.000088790 16 1 0.000047048 0.000064037 0.000003716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300991 RMS 0.000114776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234762 RMS 0.000057119 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= -5.01D-06 DEPred=-3.87D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 4.32D-02 DXNew= 6.2873D-01 1.2961D-01 Trust test= 1.29D+00 RLast= 4.32D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00321 0.00635 0.01677 0.01687 Eigenvalues --- 0.03149 0.03194 0.03194 0.03208 0.03899 Eigenvalues --- 0.04059 0.05286 0.05385 0.09518 0.09536 Eigenvalues --- 0.12983 0.13135 0.15904 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.21789 0.21992 Eigenvalues --- 0.22000 0.22093 0.27777 0.31361 0.31401 Eigenvalues --- 0.35134 0.35371 0.35441 0.35455 0.36521 Eigenvalues --- 0.36618 0.36632 0.36697 0.36800 0.38035 Eigenvalues --- 0.62828 0.67947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.19772712D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54018 -0.49175 -0.16703 0.11860 Iteration 1 RMS(Cart)= 0.00663131 RMS(Int)= 0.00001481 Iteration 2 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05724 0.00000 -0.00012 0.00009 -0.00003 2.05721 R2 2.05381 0.00005 -0.00004 0.00017 0.00013 2.05394 R3 2.52060 0.00006 0.00032 -0.00028 0.00004 2.52063 R4 2.93358 0.00012 0.00024 0.00006 0.00030 2.93388 R5 2.07792 -0.00006 -0.00029 0.00011 -0.00019 2.07774 R6 2.07388 -0.00005 -0.00027 0.00007 -0.00020 2.07368 R7 2.84316 0.00023 0.00081 0.00007 0.00088 2.84404 R8 2.07388 -0.00005 -0.00027 0.00007 -0.00020 2.07368 R9 2.07792 -0.00006 -0.00029 0.00011 -0.00019 2.07774 R10 2.84316 0.00023 0.00081 0.00007 0.00088 2.84404 R11 2.52060 0.00006 0.00032 -0.00028 0.00004 2.52063 R12 2.06134 -0.00004 -0.00018 0.00003 -0.00014 2.06119 R13 2.05724 0.00000 -0.00012 0.00009 -0.00003 2.05721 R14 2.05381 0.00005 -0.00004 0.00017 0.00013 2.05394 R15 2.06134 -0.00004 -0.00018 0.00003 -0.00014 2.06119 A1 2.03266 -0.00005 -0.00032 0.00000 -0.00032 2.03234 A2 2.12310 0.00003 0.00036 -0.00008 0.00028 2.12338 A3 2.12742 0.00001 -0.00003 0.00007 0.00004 2.12746 A4 1.88600 0.00002 -0.00006 0.00052 0.00046 1.88646 A5 1.89333 0.00006 0.00049 -0.00004 0.00046 1.89378 A6 1.99293 -0.00006 -0.00012 -0.00033 -0.00044 1.99249 A7 1.86713 0.00001 0.00019 0.00020 0.00039 1.86753 A8 1.91145 0.00002 -0.00010 0.00008 -0.00002 1.91143 A9 1.90879 -0.00004 -0.00038 -0.00040 -0.00078 1.90801 A10 1.89333 0.00006 0.00049 -0.00004 0.00046 1.89378 A11 1.88600 0.00002 -0.00006 0.00052 0.00046 1.88646 A12 1.99293 -0.00006 -0.00012 -0.00033 -0.00044 1.99249 A13 1.86713 0.00001 0.00019 0.00020 0.00039 1.86753 A14 1.90879 -0.00004 -0.00038 -0.00040 -0.00078 1.90801 A15 1.91144 0.00002 -0.00010 0.00008 -0.00002 1.91143 A16 2.18080 -0.00005 0.00003 -0.00035 -0.00032 2.18049 A17 2.02955 -0.00005 -0.00048 0.00019 -0.00029 2.02926 A18 2.07283 0.00009 0.00045 0.00015 0.00061 2.07344 A19 2.12310 0.00003 0.00036 -0.00008 0.00028 2.12338 A20 2.12742 0.00001 -0.00003 0.00007 0.00004 2.12746 A21 2.03266 -0.00005 -0.00032 0.00000 -0.00032 2.03234 A22 2.18080 -0.00005 0.00003 -0.00035 -0.00032 2.18049 A23 2.07283 0.00009 0.00045 0.00015 0.00061 2.07344 A24 2.02955 -0.00005 -0.00048 0.00019 -0.00029 2.02926 D1 0.01027 -0.00001 -0.00084 -0.00015 -0.00099 0.00928 D2 -3.13553 0.00000 -0.00045 0.00052 0.00008 -3.13545 D3 -3.13655 0.00000 -0.00018 -0.00061 -0.00080 -3.13735 D4 0.00083 0.00001 0.00021 0.00006 0.00028 0.00110 D5 1.07698 -0.00001 0.00394 0.00112 0.00505 1.08203 D6 3.09540 0.00005 0.00439 0.00161 0.00600 3.10140 D7 -1.05640 0.00005 0.00414 0.00188 0.00602 -1.05038 D8 -0.94144 -0.00006 0.00349 0.00062 0.00411 -0.93733 D9 1.07698 -0.00001 0.00394 0.00112 0.00505 1.08203 D10 -3.07482 -0.00001 0.00369 0.00139 0.00508 -3.06975 D11 -3.07482 -0.00001 0.00369 0.00139 0.00508 -3.06975 D12 -1.05640 0.00005 0.00414 0.00188 0.00602 -1.05038 D13 1.07498 0.00004 0.00389 0.00216 0.00604 1.08103 D14 1.99001 0.00002 0.00559 0.00084 0.00643 1.99644 D15 -1.14747 0.00001 0.00520 0.00019 0.00538 -1.14209 D16 -2.17580 0.00002 0.00535 0.00136 0.00671 -2.16909 D17 0.96991 0.00001 0.00496 0.00070 0.00566 0.97557 D18 -0.13488 0.00002 0.00531 0.00142 0.00673 -0.12816 D19 3.01083 0.00001 0.00491 0.00076 0.00568 3.01650 D20 1.99001 0.00002 0.00559 0.00084 0.00643 1.99644 D21 -1.14747 0.00001 0.00519 0.00018 0.00538 -1.14209 D22 -0.13488 0.00002 0.00531 0.00142 0.00672 -0.12816 D23 3.01083 0.00001 0.00491 0.00076 0.00567 3.01650 D24 -2.17580 0.00002 0.00535 0.00136 0.00671 -2.16909 D25 0.96991 0.00001 0.00496 0.00070 0.00566 0.97557 D26 0.01027 -0.00001 -0.00084 -0.00015 -0.00099 0.00928 D27 -3.13655 0.00000 -0.00018 -0.00061 -0.00080 -3.13735 D28 -3.13553 0.00000 -0.00045 0.00052 0.00008 -3.13545 D29 0.00083 0.00001 0.00021 0.00006 0.00028 0.00110 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.022061 0.001800 NO RMS Displacement 0.006622 0.001200 NO Predicted change in Energy=-1.211627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788366 -0.364720 0.182774 2 1 0 -3.245523 0.587478 0.446288 3 1 0 -3.407125 -1.249596 0.307177 4 6 0 -0.619955 0.739255 -0.467180 5 6 0 0.619952 0.739252 0.467175 6 1 0 -0.263680 0.760260 -1.507136 7 1 0 -1.180993 1.667650 -0.301405 8 1 0 1.180991 1.667647 0.301404 9 1 0 0.263677 0.760252 1.507130 10 6 0 1.537155 -0.438155 0.273592 11 6 0 2.788361 -0.364723 -0.182783 12 1 0 1.127562 -1.416265 0.529017 13 1 0 3.245520 0.587475 -0.446292 14 1 0 3.407119 -1.249600 -0.307190 15 6 0 -1.537160 -0.438152 -0.273603 16 1 0 -1.127569 -1.416261 -0.529033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.086897 1.849407 0.000000 4 C 2.518572 2.784074 3.510480 0.000000 5 C 3.593921 3.868509 4.494270 1.552543 0.000000 6 H 3.239662 3.568908 4.148794 1.099491 2.163134 7 H 2.636020 2.447059 3.719726 1.097343 2.167035 8 H 4.460984 4.558704 5.437016 2.167035 1.097343 9 H 3.512043 3.670112 4.353638 2.163134 1.099491 10 C 4.327097 4.894462 5.010536 2.566742 1.505000 11 C 5.588695 6.140861 6.277508 3.593921 2.518572 12 H 4.069413 4.810998 4.543168 2.948303 2.215343 13 H 6.140861 6.552125 6.942638 3.868510 2.784074 14 H 6.277508 6.942638 6.841883 4.494270 3.510480 15 C 1.333861 2.118646 2.119555 1.505000 2.566742 16 H 2.090611 3.074402 2.433803 2.215343 2.948303 6 7 8 9 10 6 H 0.000000 7 H 1.765957 0.000000 8 H 2.486211 2.437693 0.000000 9 H 3.060050 2.486210 1.765957 0.000000 10 C 2.801820 3.486168 2.135891 2.139987 0.000000 11 C 3.512044 4.460985 2.636020 3.239662 1.333861 12 H 3.289184 3.940756 3.092761 2.537761 1.090737 13 H 3.670113 4.558705 2.447059 3.568907 2.118646 14 H 4.353639 5.437017 3.719725 4.148794 2.119555 15 C 2.139987 2.135891 3.486168 2.801820 3.122633 16 H 2.537760 3.092761 3.940756 3.289184 2.949856 11 12 13 14 15 11 C 0.000000 12 H 2.090611 0.000000 13 H 1.088629 3.074402 0.000000 14 H 1.086897 2.433803 1.849407 0.000000 15 C 4.327098 2.949855 4.894463 5.010536 0.000000 16 H 4.069414 2.491000 4.810999 4.543169 1.090737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788235 -0.363321 -0.184726 2 1 0 3.245209 0.588877 -0.448557 3 1 0 3.406906 -1.248197 -0.309563 4 6 0 0.620279 0.740654 0.466745 5 6 0 -0.620279 0.740654 -0.466745 6 1 0 0.264731 0.761657 1.506949 7 1 0 1.181202 1.669049 0.300580 8 1 0 -1.181202 1.669049 -0.300580 9 1 0 -0.264731 0.761656 -1.506948 10 6 0 -1.537348 -0.436753 -0.272524 11 6 0 -2.788235 -0.363321 0.184725 12 1 0 -1.127934 -1.414862 -0.528236 13 1 0 -3.245209 0.588877 0.448555 14 1 0 -3.406907 -1.248197 0.309562 15 6 0 1.537349 -0.436753 0.272524 16 1 0 1.127935 -1.414862 0.528238 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2518325 1.5971261 1.4940436 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4311651884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610519140 A.U. after 9 cycles Convg = 0.9905D-08 -V/T = 2.0103 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 0.000017137 -0.000000403 -0.000014371 2 1 -0.000002672 0.000003796 0.000001133 3 1 -0.000009245 -0.000001319 0.000010988 4 6 0.000018253 0.000026610 0.000003925 5 6 -0.000018243 0.000026615 -0.000003914 6 1 0.000007651 -0.000000737 0.000012298 7 1 -0.000012149 0.000001267 -0.000001781 8 1 0.000012148 0.000001267 0.000001782 9 1 -0.000007653 -0.000000736 -0.000012299 10 6 0.000018675 -0.000026036 0.000006200 11 6 -0.000017145 -0.000000407 0.000014363 12 1 -0.000000874 -0.000003179 -0.000004439 13 1 0.000002675 0.000003797 -0.000001129 14 1 0.000009248 -0.000001316 -0.000010985 15 6 -0.000018682 -0.000026036 -0.000006220 16 1 0.000000876 -0.000003181 0.000004449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026615 RMS 0.000011630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028868 RMS 0.000009084 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= -1.44D-06 DEPred=-1.21D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 2.69D-02 DXNew= 6.2873D-01 8.0693D-02 Trust test= 1.19D+00 RLast= 2.69D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00304 0.00635 0.01687 0.01700 Eigenvalues --- 0.03148 0.03194 0.03194 0.03206 0.03902 Eigenvalues --- 0.04063 0.05064 0.05384 0.09498 0.09533 Eigenvalues --- 0.12833 0.12980 0.15328 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16100 0.21055 0.21993 Eigenvalues --- 0.22000 0.22096 0.27747 0.30030 0.31361 Eigenvalues --- 0.35254 0.35371 0.35441 0.35530 0.36521 Eigenvalues --- 0.36613 0.36632 0.36701 0.36800 0.38202 Eigenvalues --- 0.62828 0.67419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.46966583D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99290 0.05405 -0.05511 -0.00195 0.01012 Iteration 1 RMS(Cart)= 0.00048530 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R2 2.05394 0.00001 0.00001 0.00002 0.00002 2.05396 R3 2.52063 0.00000 0.00003 -0.00005 -0.00001 2.52062 R4 2.93388 -0.00001 0.00005 -0.00007 -0.00002 2.93386 R5 2.07774 -0.00001 -0.00004 0.00000 -0.00004 2.07770 R6 2.07368 0.00001 -0.00002 0.00004 0.00001 2.07369 R7 2.84404 0.00003 0.00010 0.00002 0.00012 2.84416 R8 2.07368 0.00001 -0.00002 0.00004 0.00001 2.07369 R9 2.07774 -0.00001 -0.00004 0.00000 -0.00004 2.07770 R10 2.84404 0.00003 0.00010 0.00002 0.00012 2.84416 R11 2.52063 0.00000 0.00003 -0.00005 -0.00001 2.52062 R12 2.06119 0.00000 -0.00001 0.00001 0.00000 2.06119 R13 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R14 2.05394 0.00001 0.00001 0.00002 0.00002 2.05396 R15 2.06119 0.00000 -0.00001 0.00001 0.00000 2.06119 A1 2.03234 -0.00001 -0.00004 -0.00002 -0.00006 2.03228 A2 2.12338 -0.00001 0.00004 -0.00006 -0.00003 2.12335 A3 2.12746 0.00001 0.00000 0.00008 0.00009 2.12754 A4 1.88646 -0.00001 -0.00001 -0.00006 -0.00008 1.88639 A5 1.89378 0.00001 0.00006 0.00007 0.00013 1.89391 A6 1.99249 -0.00001 -0.00009 -0.00001 -0.00010 1.99239 A7 1.86753 0.00000 0.00006 0.00000 0.00006 1.86759 A8 1.91143 0.00001 0.00000 0.00005 0.00006 1.91149 A9 1.90801 -0.00001 -0.00002 -0.00005 -0.00007 1.90795 A10 1.89378 0.00001 0.00006 0.00007 0.00013 1.89391 A11 1.88646 -0.00001 -0.00001 -0.00006 -0.00008 1.88639 A12 1.99249 -0.00001 -0.00009 -0.00001 -0.00010 1.99239 A13 1.86753 0.00000 0.00006 0.00000 0.00006 1.86759 A14 1.90801 -0.00001 -0.00002 -0.00005 -0.00007 1.90795 A15 1.91143 0.00001 0.00000 0.00005 0.00006 1.91149 A16 2.18049 -0.00002 -0.00001 -0.00009 -0.00010 2.18039 A17 2.02926 0.00001 -0.00006 0.00010 0.00004 2.02930 A18 2.07344 0.00001 0.00007 -0.00002 0.00006 2.07349 A19 2.12338 -0.00001 0.00004 -0.00006 -0.00003 2.12335 A20 2.12746 0.00001 0.00000 0.00008 0.00009 2.12754 A21 2.03234 -0.00001 -0.00004 -0.00002 -0.00006 2.03228 A22 2.18049 -0.00002 -0.00001 -0.00009 -0.00010 2.18039 A23 2.07344 0.00001 0.00007 -0.00002 0.00006 2.07349 A24 2.02926 0.00001 -0.00006 0.00010 0.00004 2.02930 D1 0.00928 0.00000 0.00000 0.00013 0.00013 0.00941 D2 -3.13545 0.00000 -0.00002 -0.00016 -0.00018 -3.13563 D3 -3.13735 0.00001 0.00005 0.00033 0.00038 -3.13697 D4 0.00110 0.00000 0.00003 0.00004 0.00007 0.00118 D5 1.08203 0.00000 0.00022 0.00023 0.00045 1.08249 D6 3.10140 0.00000 0.00032 0.00024 0.00056 3.10196 D7 -1.05038 0.00000 0.00026 0.00025 0.00051 -1.04987 D8 -0.93733 0.00000 0.00012 0.00023 0.00035 -0.93698 D9 1.08203 0.00000 0.00022 0.00023 0.00045 1.08249 D10 -3.06975 0.00000 0.00016 0.00025 0.00041 -3.06934 D11 -3.06975 0.00000 0.00016 0.00025 0.00041 -3.06934 D12 -1.05038 0.00000 0.00026 0.00025 0.00051 -1.04987 D13 1.08103 0.00000 0.00019 0.00027 0.00046 1.08149 D14 1.99644 0.00000 0.00011 0.00000 0.00011 1.99654 D15 -1.14209 0.00001 0.00013 0.00028 0.00041 -1.14168 D16 -2.16909 -0.00001 0.00003 -0.00005 -0.00002 -2.16911 D17 0.97557 0.00000 0.00005 0.00023 0.00029 0.97586 D18 -0.12816 0.00000 0.00010 -0.00004 0.00006 -0.12810 D19 3.01650 0.00000 0.00012 0.00024 0.00036 3.01686 D20 1.99644 0.00000 0.00011 0.00000 0.00011 1.99654 D21 -1.14209 0.00001 0.00013 0.00028 0.00041 -1.14168 D22 -0.12816 0.00000 0.00010 -0.00004 0.00006 -0.12810 D23 3.01650 0.00000 0.00012 0.00024 0.00036 3.01686 D24 -2.16909 -0.00001 0.00003 -0.00005 -0.00002 -2.16911 D25 0.97557 0.00000 0.00005 0.00023 0.00029 0.97586 D26 0.00928 0.00000 0.00000 0.00013 0.00013 0.00941 D27 -3.13735 0.00001 0.00005 0.00033 0.00038 -3.13697 D28 -3.13545 0.00000 -0.00002 -0.00016 -0.00018 -3.13563 D29 0.00110 0.00000 0.00003 0.00004 0.00007 0.00118 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-2.619258D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3339 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5525 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0973 -DE/DX = 0.0 ! ! R7 R(4,15) 1.505 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0995 -DE/DX = 0.0 ! ! R10 R(5,10) 1.505 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3339 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0869 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4444 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.6608 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8943 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.0864 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.5057 -DE/DX = 0.0 ! ! A6 A(5,4,15) 114.1613 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.0015 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.5169 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.3212 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.5057 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.0864 -DE/DX = 0.0 ! ! A12 A(4,5,10) 114.1613 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.0015 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.3212 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.5169 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.9326 -DE/DX = 0.0 ! ! A17 A(5,10,12) 116.2681 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.7991 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.6608 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8943 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4444 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.9326 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.7991 -DE/DX = 0.0 ! ! A24 A(4,15,16) 116.2681 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.5316 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.6482 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.7568 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.0633 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 61.9959 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) 177.6971 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -60.1823 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -53.7053 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 61.9959 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -175.8835 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -175.8835 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -60.1823 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 61.9382 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 114.3874 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -65.4368 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -124.2798 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 55.896 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -7.3429 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 172.8329 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 114.3875 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -65.4368 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -7.3429 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 172.8329 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -124.2798 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 55.896 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.5316 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.7568 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -179.6482 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.0633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788366 -0.364720 0.182774 2 1 0 -3.245523 0.587478 0.446288 3 1 0 -3.407125 -1.249596 0.307177 4 6 0 -0.619955 0.739255 -0.467180 5 6 0 0.619952 0.739252 0.467175 6 1 0 -0.263680 0.760260 -1.507136 7 1 0 -1.180993 1.667650 -0.301405 8 1 0 1.180991 1.667647 0.301404 9 1 0 0.263677 0.760252 1.507130 10 6 0 1.537155 -0.438155 0.273592 11 6 0 2.788361 -0.364723 -0.182783 12 1 0 1.127562 -1.416265 0.529017 13 1 0 3.245520 0.587475 -0.446292 14 1 0 3.407119 -1.249600 -0.307190 15 6 0 -1.537160 -0.438152 -0.273603 16 1 0 -1.127569 -1.416261 -0.529033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.086897 1.849407 0.000000 4 C 2.518572 2.784074 3.510480 0.000000 5 C 3.593921 3.868509 4.494270 1.552543 0.000000 6 H 3.239662 3.568908 4.148794 1.099491 2.163134 7 H 2.636020 2.447059 3.719726 1.097343 2.167035 8 H 4.460984 4.558704 5.437016 2.167035 1.097343 9 H 3.512043 3.670112 4.353638 2.163134 1.099491 10 C 4.327097 4.894462 5.010536 2.566742 1.505000 11 C 5.588695 6.140861 6.277508 3.593921 2.518572 12 H 4.069413 4.810998 4.543168 2.948303 2.215343 13 H 6.140861 6.552125 6.942638 3.868510 2.784074 14 H 6.277508 6.942638 6.841883 4.494270 3.510480 15 C 1.333861 2.118646 2.119555 1.505000 2.566742 16 H 2.090611 3.074402 2.433803 2.215343 2.948303 6 7 8 9 10 6 H 0.000000 7 H 1.765957 0.000000 8 H 2.486211 2.437693 0.000000 9 H 3.060050 2.486210 1.765957 0.000000 10 C 2.801820 3.486168 2.135891 2.139987 0.000000 11 C 3.512044 4.460985 2.636020 3.239662 1.333861 12 H 3.289184 3.940756 3.092761 2.537761 1.090737 13 H 3.670113 4.558705 2.447059 3.568907 2.118646 14 H 4.353639 5.437017 3.719725 4.148794 2.119555 15 C 2.139987 2.135891 3.486168 2.801820 3.122633 16 H 2.537760 3.092761 3.940756 3.289184 2.949856 11 12 13 14 15 11 C 0.000000 12 H 2.090611 0.000000 13 H 1.088629 3.074402 0.000000 14 H 1.086897 2.433803 1.849407 0.000000 15 C 4.327098 2.949855 4.894463 5.010536 0.000000 16 H 4.069414 2.491000 4.810999 4.543169 1.090737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788235 -0.363321 -0.184726 2 1 0 3.245209 0.588877 -0.448557 3 1 0 3.406906 -1.248197 -0.309563 4 6 0 0.620279 0.740654 0.466745 5 6 0 -0.620279 0.740654 -0.466745 6 1 0 0.264731 0.761657 1.506949 7 1 0 1.181202 1.669049 0.300580 8 1 0 -1.181202 1.669049 -0.300580 9 1 0 -0.264731 0.761656 -1.506948 10 6 0 -1.537348 -0.436753 -0.272524 11 6 0 -2.788235 -0.363321 0.184725 12 1 0 -1.127934 -1.414862 -0.528236 13 1 0 -3.245209 0.588877 0.448555 14 1 0 -3.406907 -1.248197 0.309562 15 6 0 1.537349 -0.436753 0.272524 16 1 0 1.127935 -1.414862 0.528238 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2518325 1.5971261 1.4940436 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18743 -10.18725 -10.18651 -10.18651 -10.17641 Alpha occ. eigenvalues -- -10.17641 -0.80859 -0.76618 -0.70951 -0.63070 Alpha occ. eigenvalues -- -0.56684 -0.53422 -0.47435 -0.45990 -0.43868 Alpha occ. eigenvalues -- -0.39837 -0.39750 -0.38283 -0.36082 -0.33408 Alpha occ. eigenvalues -- -0.32353 -0.26027 -0.24584 Alpha virt. eigenvalues -- 0.01863 0.02480 0.11127 0.11708 0.13411 Alpha virt. eigenvalues -- 0.14359 0.15253 0.16377 0.17407 0.19207 Alpha virt. eigenvalues -- 0.19484 0.20633 0.24950 0.28733 0.31694 Alpha virt. eigenvalues -- 0.36279 0.38318 0.48002 0.51550 0.52765 Alpha virt. eigenvalues -- 0.54100 0.56520 0.57678 0.60097 0.62510 Alpha virt. eigenvalues -- 0.64584 0.64771 0.66558 0.69307 0.69329 Alpha virt. eigenvalues -- 0.76278 0.76427 0.79321 0.84262 0.84925 Alpha virt. eigenvalues -- 0.85622 0.88028 0.90181 0.92108 0.92508 Alpha virt. eigenvalues -- 0.93954 0.95597 0.96140 0.98621 1.10415 Alpha virt. eigenvalues -- 1.12436 1.18819 1.23916 1.29482 1.35705 Alpha virt. eigenvalues -- 1.43646 1.46416 1.51497 1.56685 1.62291 Alpha virt. eigenvalues -- 1.69370 1.74723 1.81465 1.81525 1.88486 Alpha virt. eigenvalues -- 1.88991 1.93397 1.99534 1.99917 2.06093 Alpha virt. eigenvalues -- 2.08729 2.14730 2.20530 2.24031 2.24229 Alpha virt. eigenvalues -- 2.34430 2.37914 2.42522 2.44369 2.52536 Alpha virt. eigenvalues -- 2.55420 2.64134 2.76455 2.79740 2.86124 Alpha virt. eigenvalues -- 2.89801 4.09629 4.12996 4.18187 4.33207 Alpha virt. eigenvalues -- 4.42812 4.50004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006711 0.368323 0.365925 -0.035373 -0.001638 0.001428 2 H 0.368323 0.574921 -0.043835 -0.012035 0.000143 0.000154 3 H 0.365925 -0.043835 0.568780 0.005007 -0.000114 -0.000213 4 C -0.035373 -0.012035 0.005007 5.051864 0.350621 0.361997 5 C -0.001638 0.000143 -0.000114 0.350621 5.051864 -0.043500 6 H 0.001428 0.000154 -0.000213 0.361997 -0.043500 0.598554 7 H -0.007010 0.007152 0.000071 0.361651 -0.030653 -0.033790 8 H -0.000016 -0.000023 0.000003 -0.030653 0.361651 -0.002880 9 H 0.002010 0.000089 -0.000053 -0.043500 0.361997 0.006278 10 C 0.000035 0.000022 0.000004 -0.046965 0.399877 -0.001994 11 C -0.000004 0.000000 0.000000 -0.001638 -0.035373 0.002010 12 H 0.000223 0.000000 0.000002 -0.003104 -0.056054 0.000080 13 H 0.000000 0.000000 0.000000 0.000143 -0.012035 0.000089 14 H 0.000000 0.000000 0.000000 -0.000114 0.005007 -0.000053 15 C 0.686560 -0.035345 -0.025722 0.399877 -0.046965 -0.034350 16 H -0.047446 0.006060 -0.008075 -0.056054 -0.003104 -0.002020 7 8 9 10 11 12 1 C -0.007010 -0.000016 0.002010 0.000035 -0.000004 0.000223 2 H 0.007152 -0.000023 0.000089 0.000022 0.000000 0.000000 3 H 0.000071 0.000003 -0.000053 0.000004 0.000000 0.000002 4 C 0.361651 -0.030653 -0.043500 -0.046965 -0.001638 -0.003104 5 C -0.030653 0.361651 0.361997 0.399877 -0.035373 -0.056054 6 H -0.033790 -0.002880 0.006278 -0.001994 0.002010 0.000080 7 H 0.600000 -0.003335 -0.002880 0.004836 -0.000016 -0.000079 8 H -0.003335 0.600000 -0.033790 -0.039692 -0.007010 0.005390 9 H -0.002880 -0.033790 0.598554 -0.034350 0.001428 -0.002020 10 C 0.004836 -0.039692 -0.034350 4.771463 0.686560 0.367321 11 C -0.000016 -0.007010 0.001428 0.686560 5.006711 -0.047446 12 H -0.000079 0.005390 -0.002020 0.367321 -0.047446 0.604025 13 H -0.000023 0.007152 0.000154 -0.035345 0.368323 0.006060 14 H 0.000003 0.000071 -0.000213 -0.025722 0.365925 -0.008075 15 C -0.039692 0.004836 -0.001994 -0.004737 0.000035 0.004270 16 H 0.005390 -0.000079 0.000080 0.004270 0.000223 0.001544 13 14 15 16 1 C 0.000000 0.000000 0.686560 -0.047446 2 H 0.000000 0.000000 -0.035345 0.006060 3 H 0.000000 0.000000 -0.025722 -0.008075 4 C 0.000143 -0.000114 0.399877 -0.056054 5 C -0.012035 0.005007 -0.046965 -0.003104 6 H 0.000089 -0.000053 -0.034350 -0.002020 7 H -0.000023 0.000003 -0.039692 0.005390 8 H 0.007152 0.000071 0.004836 -0.000079 9 H 0.000154 -0.000213 -0.001994 0.000080 10 C -0.035345 -0.025722 -0.004737 0.004270 11 C 0.368323 0.365925 0.000035 0.000223 12 H 0.006060 -0.008075 0.004270 0.001544 13 H 0.574921 -0.043835 0.000022 0.000000 14 H -0.043835 0.568780 0.000004 0.000002 15 C 0.000022 0.000004 4.771463 0.367321 16 H 0.000000 0.000002 0.367321 0.604025 Mulliken atomic charges: 1 1 C -0.339729 2 H 0.134373 3 H 0.138218 4 C -0.301724 5 C -0.301724 6 H 0.148207 7 H 0.138375 8 H 0.138375 9 H 0.148207 10 C -0.045583 11 C -0.339729 12 H 0.127864 13 H 0.134373 14 H 0.138218 15 C -0.045583 16 H 0.127864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067139 4 C -0.015142 5 C -0.015142 10 C 0.082281 11 C -0.067139 15 C 0.082281 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 837.8975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1382 Z= 0.0000 Tot= 0.1382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2596 YY= -35.9793 ZZ= -40.1910 XY= 0.0000 XZ= -1.5334 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1163 YY= 2.1640 ZZ= -2.0477 XY= 0.0000 XZ= -1.5334 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5809 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.5257 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2291 YYZ= 0.0000 XYZ= -0.6588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.9237 YYYY= -151.3622 ZZZZ= -87.1787 XXXY= 0.0000 XXXZ= -26.2937 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.2522 ZZZY= 0.0000 XXYY= -162.4645 XXZZ= -182.2508 YYZZ= -42.1287 XXYZ= 0.0000 YYXZ= -1.4310 ZZXY= 0.0000 N-N= 2.144311651884D+02 E-N=-9.708323576012D+02 KE= 2.322210675207D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||1-5 hexadiene DFT gauche 4 6-31G optimisation||0,1| C,-2.7883655826,-0.3647199231,0.1827737527|H,-3.2455227411,0.587477824 7,0.4462875791|H,-3.4071247096,-1.2495959502,0.3071768445|C,-0.6199548 21,0.739254814,-0.4671804453|C,0.6199517596,0.739251745,0.467174959|H, -0.2636801434,0.7602595208,-1.5071356696|H,-1.1809928909,1.667649802,- 0.3014052952|H,1.1809913222,1.6676465842,0.3014040053|H,0.2636770539,0 .7602523774,1.5071302625|C,1.5371553436,-0.438155433,0.2735919639|C,2. 788361241,-0.3647233647,-0.1827828773|H,1.1275619572,-1.4162647768,0.5 290167493|H,3.245520195,0.587474929,-0.4462916073|H,3.4071189533,-1.24 95998269,-0.3071899228|C,-1.5371602117,-0.4381517963,-0.2736025584|H,- 1.1275687254,-1.416260526,-0.5290327404||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-234.6105191|RMSD=9.905e-009|RMSF=1.163e-005|Dipole=0.,0.0543 681,0.|Quadrupole=-0.0848925,1.6089006,-1.524008,0.0000044,-1.1390549, 0.0000089|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:51:47 2013.