Entering Link 1 = C:\G09W\l1.exe PID= 3396. 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_gauche3\1_5_HEXADIENE_G AUCHE3_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 3 6-31G optimisation --------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.53805 -0.68341 0.18145 H -3.14283 0.06147 0.66582 H -2.95513 -1.67096 0.12532 C -0.70284 0.95802 -0.26257 C 0.65953 0.91616 0.48217 H -0.53598 1.32584 -1.27193 H -1.3627 1.65946 0.23582 H 1.00989 1.93608 0.61609 H 0.51524 0.48231 1.46463 C 1.69705 0.13549 -0.28728 C 2.2765 -0.96941 0.13292 H 1.95533 0.5395 -1.25193 H 2.04445 -1.40183 1.08877 H 3.00834 -1.4855 -0.45899 C -1.35275 -0.40219 -0.31723 H -0.77326 -1.17426 -0.79039 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) 1.0735 estimate D2E/DX2 ! ! R3 R(1,15) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.5532 estimate D2E/DX2 ! ! R5 R(4,6) 1.0872 estimate D2E/DX2 ! ! R6 R(4,7) 1.0844 estimate D2E/DX2 ! ! R7 R(4,15) 1.5085 estimate D2E/DX2 ! ! R8 R(5,8) 1.0867 estimate D2E/DX2 ! ! R9 R(5,9) 1.0836 estimate D2E/DX2 ! ! R10 R(5,10) 1.5093 estimate D2E/DX2 ! ! R11 R(10,11) 1.3165 estimate D2E/DX2 ! ! R12 R(10,12) 1.0773 estimate D2E/DX2 ! ! R13 R(11,13) 1.0745 estimate D2E/DX2 ! ! R14 R(11,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.0751 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2633 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.9614 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.7753 estimate D2E/DX2 ! ! A4 A(5,4,6) 108.6427 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.3181 estimate D2E/DX2 ! ! A6 A(5,4,15) 111.776 estimate D2E/DX2 ! ! A7 A(6,4,7) 107.5332 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.7279 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.7409 estimate D2E/DX2 ! ! A10 A(4,5,8) 108.4567 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.1908 estimate D2E/DX2 ! ! A12 A(4,5,10) 111.8672 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.8764 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.0656 estimate D2E/DX2 ! ! A15 A(9,5,10) 110.283 estimate D2E/DX2 ! ! A16 A(5,10,11) 125.0268 estimate D2E/DX2 ! ! A17 A(5,10,12) 115.2999 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6726 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.7801 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8429 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3768 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.5318 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.913 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5486 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.6456 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.6729 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -179.4434 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.4162 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 66.818 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -175.8712 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -53.5139 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -50.2581 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 67.0527 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -170.59 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -171.9574 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -54.6466 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 67.7107 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 120.8347 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -58.2308 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -118.5714 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 62.3631 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -0.6207 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -179.6861 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -117.2491 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 62.4289 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 122.7751 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -57.5469 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 4.4822 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -175.8398 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -0.3333 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 179.8597 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9982 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.1947 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 -2.538050 -0.683409 0.181450 2 1 0 -3.142827 0.061468 0.665820 3 1 0 -2.955133 -1.670958 0.125324 4 6 0 -0.702835 0.958015 -0.262567 5 6 0 0.659532 0.916155 0.482172 6 1 0 -0.535978 1.325841 -1.271926 7 1 0 -1.362696 1.659460 0.235824 8 1 0 1.009893 1.936078 0.616090 9 1 0 0.515244 0.482305 1.464626 10 6 0 1.697048 0.135493 -0.287277 11 6 0 2.276498 -0.969409 0.132918 12 1 0 1.955327 0.539496 -1.251926 13 1 0 2.044454 -1.401834 1.088765 14 1 0 3.008336 -1.485504 -0.458987 15 6 0 -1.352752 -0.402192 -0.317233 16 1 0 -0.773259 -1.174260 -0.790386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073481 1.824463 0.000000 4 C 2.501887 2.760301 3.483505 0.000000 5 C 3.587976 3.901557 4.459405 1.553201 0.000000 6 H 3.187111 3.485565 4.097002 1.087172 2.161931 7 H 2.621726 2.430502 3.693203 1.084359 2.168547 8 H 4.431537 4.556503 5.382657 2.159186 1.086706 9 H 3.511130 3.767848 4.298114 2.166382 1.083633 10 C 4.338935 4.933383 5.007623 2.537044 1.509279 11 C 4.823279 5.542181 5.278465 3.570406 2.508368 12 H 4.872422 5.467855 5.558376 2.867022 2.197283 13 H 4.726383 5.406294 5.098678 3.865564 2.767497 14 H 5.640560 6.441671 5.994896 4.447714 3.488642 15 C 1.316320 2.094216 2.091231 1.508490 2.535029 16 H 2.073617 3.043421 2.417811 2.197760 2.835865 6 7 8 9 10 6 H 0.000000 7 H 1.751592 0.000000 8 H 2.515295 2.418739 0.000000 9 H 3.050465 2.534227 1.754465 0.000000 10 C 2.715302 3.458055 2.128464 2.141519 0.000000 11 C 3.892529 4.490576 3.206181 2.642524 1.316486 12 H 2.612535 3.804865 2.516698 3.075185 1.077253 13 H 4.435279 4.659152 3.526385 2.455552 2.092261 14 H 4.596378 5.429501 4.105702 3.713229 2.092031 15 C 2.136506 2.134568 3.452635 2.728876 3.096980 16 H 2.557086 3.070914 3.851235 3.080508 2.840948 11 12 13 14 15 11 C 0.000000 12 H 2.073099 0.000000 13 H 1.074467 3.042292 0.000000 14 H 1.073449 2.416238 1.825269 0.000000 15 C 3.700787 3.564241 3.810134 4.495859 0.000000 16 H 3.193035 3.255021 3.394482 3.808826 1.075070 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 -2.538050 -0.683409 0.181450 2 1 0 -3.142827 0.061468 0.665820 3 1 0 -2.955133 -1.670958 0.125324 4 6 0 -0.702835 0.958015 -0.262567 5 6 0 0.659532 0.916155 0.482172 6 1 0 -0.535978 1.325841 -1.271926 7 1 0 -1.362696 1.659460 0.235824 8 1 0 1.009893 1.936078 0.616090 9 1 0 0.515244 0.482305 1.464626 10 6 0 1.697048 0.135493 -0.287277 11 6 0 2.276498 -0.969409 0.132918 12 1 0 1.955327 0.539496 -1.251926 13 1 0 2.044454 -1.401834 1.088765 14 1 0 3.008336 -1.485504 -0.458987 15 6 0 -1.352752 -0.402192 -0.317233 16 1 0 -0.773259 -1.174260 -0.790386 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094807 1.9296906 1.6593632 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 217.6590770388 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609142823 A.U. after 13 cycles Convg = 0.6930D-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 -- -10.18375 -10.18344 -10.18310 -10.17807 -10.17102 Alpha occ. eigenvalues -- -10.16751 -0.81074 -0.76793 -0.71254 -0.63088 Alpha occ. eigenvalues -- -0.56117 -0.54630 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42871 -0.39133 -0.36967 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32698 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02290 0.03387 0.11778 0.13006 0.13411 Alpha virt. eigenvalues -- 0.13828 0.15496 0.17745 0.18533 0.19425 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23479 0.29616 0.30827 Alpha virt. eigenvalues -- 0.37469 0.38058 0.49147 0.49634 0.52748 Alpha virt. eigenvalues -- 0.53629 0.55807 0.58053 0.61915 0.63033 Alpha virt. eigenvalues -- 0.64234 0.66512 0.68014 0.69392 0.70684 Alpha virt. eigenvalues -- 0.72677 0.76248 0.84179 0.85553 0.86412 Alpha virt. eigenvalues -- 0.87220 0.89828 0.90784 0.93345 0.94101 Alpha virt. eigenvalues -- 0.94858 0.98074 0.99092 1.00428 1.07878 Alpha virt. eigenvalues -- 1.14622 1.15597 1.24302 1.28945 1.39074 Alpha virt. eigenvalues -- 1.42137 1.48844 1.51415 1.57830 1.63379 Alpha virt. eigenvalues -- 1.68712 1.71511 1.81151 1.85463 1.87398 Alpha virt. eigenvalues -- 1.89773 1.96324 1.99662 2.00361 2.06602 Alpha virt. eigenvalues -- 2.10221 2.19121 2.20764 2.25226 2.25891 Alpha virt. eigenvalues -- 2.35244 2.38453 2.44550 2.50472 2.51707 Alpha virt. eigenvalues -- 2.58187 2.62379 2.79507 2.80840 2.89536 Alpha virt. eigenvalues -- 2.91157 4.12433 4.14802 4.19065 4.34163 Alpha virt. eigenvalues -- 4.42719 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997285 0.369150 0.368020 -0.034991 -0.001647 0.000533 2 H 0.369150 0.578645 -0.046150 -0.013636 0.000170 0.000220 3 H 0.368020 -0.046150 0.571582 0.005517 -0.000131 -0.000234 4 C -0.034991 -0.013636 0.005517 5.064333 0.346135 0.367106 5 C -0.001647 0.000170 -0.000131 0.346135 5.050828 -0.045326 6 H 0.000533 0.000220 -0.000234 0.367106 -0.045326 0.601698 7 H -0.006398 0.007405 0.000043 0.364089 -0.029127 -0.034809 8 H -0.000020 -0.000019 0.000004 -0.036948 0.360655 -0.001906 9 H 0.001739 0.000071 -0.000062 -0.036830 0.367777 0.005884 10 C 0.000239 0.000010 0.000003 -0.047638 0.403843 -0.005788 11 C 0.000182 -0.000002 0.000003 -0.002044 -0.035695 0.000288 12 H -0.000012 0.000000 0.000000 -0.001332 -0.058920 0.004522 13 H -0.000015 0.000000 0.000000 0.000264 -0.013599 0.000030 14 H 0.000001 0.000000 0.000000 -0.000137 0.005513 0.000003 15 C 0.696102 -0.034574 -0.026529 0.398305 -0.047691 -0.035582 16 H -0.046919 0.006398 -0.008497 -0.059329 -0.003625 -0.001233 7 8 9 10 11 12 1 C -0.006398 -0.000020 0.001739 0.000239 0.000182 -0.000012 2 H 0.007405 -0.000019 0.000071 0.000010 -0.000002 0.000000 3 H 0.000043 0.000004 -0.000062 0.000003 0.000003 0.000000 4 C 0.364089 -0.036948 -0.036830 -0.047638 -0.002044 -0.001332 5 C -0.029127 0.360655 0.367777 0.403843 -0.035695 -0.058920 6 H -0.034809 -0.001906 0.005884 -0.005788 0.000288 0.004522 7 H 0.594736 -0.003795 -0.002005 0.004438 -0.000089 -0.000072 8 H -0.003795 0.600805 -0.033928 -0.033343 0.001376 -0.002271 9 H -0.002005 -0.033928 0.585843 -0.038788 -0.006638 0.005509 10 C 0.004438 -0.033343 -0.038788 4.755249 0.694974 0.368512 11 C -0.000089 0.001376 -0.006638 0.694974 4.994800 -0.049098 12 H -0.000072 -0.002271 0.005509 0.368512 -0.049098 0.612299 13 H -0.000010 0.000180 0.006953 -0.034595 0.370989 0.006637 14 H 0.000004 -0.000230 0.000056 -0.025161 0.365883 -0.009057 15 C -0.039353 0.005493 -0.002365 -0.004688 0.000254 -0.000468 16 H 0.005614 0.000070 0.000063 0.008762 0.002911 0.000161 13 14 15 16 1 C -0.000015 0.000001 0.696102 -0.046919 2 H 0.000000 0.000000 -0.034574 0.006398 3 H 0.000000 0.000000 -0.026529 -0.008497 4 C 0.000264 -0.000137 0.398305 -0.059329 5 C -0.013599 0.005513 -0.047691 -0.003625 6 H 0.000030 0.000003 -0.035582 -0.001233 7 H -0.000010 0.000004 -0.039353 0.005614 8 H 0.000180 -0.000230 0.005493 0.000070 9 H 0.006953 0.000056 -0.002365 0.000063 10 C -0.034595 -0.025161 -0.004688 0.008762 11 C 0.370989 0.365883 0.000254 0.002911 12 H 0.006637 -0.009057 -0.000468 0.000161 13 H 0.570927 -0.045458 0.000060 0.000088 14 H -0.045458 0.571040 -0.000036 0.000047 15 C 0.000060 -0.000036 4.759333 0.368319 16 H 0.000088 0.000047 0.368319 0.593135 Mulliken atomic charges: 1 1 C -0.343252 2 H 0.132312 3 H 0.136431 4 C -0.312862 5 C -0.299160 6 H 0.144594 7 H 0.139329 8 H 0.143876 9 H 0.146723 10 C -0.046029 11 C -0.338092 12 H 0.123592 13 H 0.137551 14 H 0.137532 15 C -0.036580 16 H 0.134036 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074509 4 C -0.028939 5 C -0.008561 10 C 0.077563 11 C -0.063010 15 C 0.097456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.9481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1664 Y= 0.3534 Z= -0.0788 Tot= 0.3984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0779 YY= -36.6585 ZZ= -38.0395 XY= -0.6055 XZ= -1.6756 YZ= -0.1261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1526 YY= 1.2668 ZZ= -0.1142 XY= -0.6055 XZ= -1.6756 YZ= -0.1261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8426 YYY= -0.1031 ZZZ= -0.2200 XYY= -0.1655 XXY= -3.5195 XXZ= 0.5155 XZZ= 3.2192 YZZ= 0.7188 YYZ= 0.0075 XYZ= -1.4436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.1591 YYYY= -213.6395 ZZZZ= -91.2115 XXXY= -8.4311 XXXZ= -23.9147 YYYX= 3.4461 YYYZ= 1.1521 ZZZX= -1.3438 ZZZY= -2.0994 XXYY= -149.1468 XXZZ= -142.7721 YYZZ= -51.2041 XXYZ= 1.4418 YYXZ= 0.2781 ZZXY= -2.7084 N-N= 2.176590770388D+02 E-N=-9.775539975148D+02 KE= 2.325027542318D+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 -0.010213709 -0.003747721 0.004010174 2 1 -0.005574638 0.006998524 0.004455672 3 1 -0.004108159 -0.009182014 -0.000375824 4 6 0.004419408 -0.010928477 0.006678225 5 6 -0.001362081 -0.004647913 -0.013268210 6 1 0.001062795 0.003630950 -0.007648670 7 1 -0.005203816 0.005635253 0.003050754 8 1 0.002346769 0.007887767 0.001624013 9 1 -0.000443829 -0.002812832 0.007873151 10 6 -0.011842611 0.015281636 0.005842306 11 6 0.005909699 -0.009848963 0.002420986 12 1 0.002550564 0.003489440 -0.009328008 13 1 -0.002141034 -0.003932168 0.008887917 14 1 0.006851715 -0.005002851 -0.005380718 15 6 0.012405719 0.014992313 -0.004303053 16 1 0.005343207 -0.007812944 -0.004538715 ------------------------------------------------------------------- Cartesian Forces: Max 0.015281636 RMS 0.007010261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022331761 RMS 0.005359679 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 0.00643 0.00654 0.01712 0.01720 Eigenvalues --- 0.03193 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27381 0.31423 0.31503 Eigenvalues --- 0.35142 0.35196 0.35473 0.35559 0.36328 Eigenvalues --- 0.36597 0.36629 0.36671 0.36794 0.36798 Eigenvalues --- 0.62815 0.62857 RFO step: Lambda=-4.38472314D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03781803 RMS(Int)= 0.00019964 Iteration 2 RMS(Cart)= 0.00033404 RMS(Int)= 0.00002505 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00999 0.00000 0.02696 0.02696 2.05805 R2 2.02859 0.01006 0.00000 0.02703 0.02703 2.05561 R3 2.48748 0.02225 0.00000 0.03515 0.03515 2.52263 R4 2.93512 0.00100 0.00000 0.00358 0.00358 2.93870 R5 2.05446 0.00849 0.00000 0.02387 0.02387 2.07833 R6 2.04914 0.00821 0.00000 0.02287 0.02287 2.07201 R7 2.85063 -0.00017 0.00000 -0.00053 -0.00053 2.85010 R8 2.05358 0.00836 0.00000 0.02346 0.02346 2.07704 R9 2.04777 0.00832 0.00000 0.02312 0.02312 2.07089 R10 2.85212 -0.00033 0.00000 -0.00104 -0.00104 2.85109 R11 2.48780 0.02233 0.00000 0.03531 0.03531 2.52310 R12 2.03571 0.01027 0.00000 0.02794 0.02794 2.06365 R13 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R14 2.02852 0.01004 0.00000 0.02697 0.02697 2.05549 R15 2.03159 0.01049 0.00000 0.02832 0.02832 2.05991 A1 2.02918 -0.00011 0.00000 -0.00068 -0.00068 2.02850 A2 2.12863 -0.00030 0.00000 -0.00181 -0.00181 2.12682 A3 2.12538 0.00041 0.00000 0.00248 0.00248 2.12786 A4 1.89617 -0.00131 0.00000 -0.00531 -0.00536 1.89081 A5 1.90796 -0.00083 0.00000 -0.00147 -0.00151 1.90645 A6 1.95086 0.00427 0.00000 0.02235 0.02230 1.97316 A7 1.87681 0.00008 0.00000 -0.01086 -0.01090 1.86591 A8 1.91511 -0.00096 0.00000 -0.00140 -0.00143 1.91368 A9 1.91534 -0.00141 0.00000 -0.00458 -0.00464 1.91069 A10 1.89293 -0.00153 0.00000 -0.00799 -0.00801 1.88492 A11 1.90574 -0.00053 0.00000 0.00197 0.00191 1.90765 A12 1.95245 0.00428 0.00000 0.02215 0.02210 1.97455 A13 1.88280 0.00013 0.00000 -0.00995 -0.00999 1.87281 A14 1.90355 -0.00089 0.00000 -0.00236 -0.00235 1.90121 A15 1.92480 -0.00159 0.00000 -0.00503 -0.00514 1.91966 A16 2.18213 0.00175 0.00000 0.00779 0.00779 2.18992 A17 2.01236 -0.00052 0.00000 -0.00175 -0.00175 2.01061 A18 2.08868 -0.00123 0.00000 -0.00605 -0.00605 2.08263 A19 2.12546 -0.00023 0.00000 -0.00142 -0.00142 2.12404 A20 2.12656 0.00035 0.00000 0.00216 0.00216 2.12872 A21 2.03116 -0.00012 0.00000 -0.00074 -0.00074 2.03042 A22 2.17349 0.00130 0.00000 0.00577 0.00577 2.17926 A23 2.09288 -0.00108 0.00000 -0.00551 -0.00551 2.08736 A24 2.01670 -0.00022 0.00000 -0.00027 -0.00027 2.01644 D1 0.01127 0.00004 0.00000 0.00142 0.00141 0.01268 D2 3.13588 0.00003 0.00000 0.00049 0.00049 3.13638 D3 -3.13188 0.00003 0.00000 0.00115 0.00115 -3.13073 D4 -0.00726 0.00002 0.00000 0.00022 0.00023 -0.00704 D5 1.16619 -0.00007 0.00000 -0.00265 -0.00266 1.16354 D6 -3.06953 -0.00108 0.00000 -0.01796 -0.01798 -3.08751 D7 -0.93399 -0.00062 0.00000 -0.00820 -0.00816 -0.94215 D8 -0.87717 0.00103 0.00000 0.01418 0.01417 -0.86300 D9 1.17029 0.00003 0.00000 -0.00113 -0.00115 1.16914 D10 -2.97736 0.00049 0.00000 0.00863 0.00867 -2.96868 D11 -3.00122 0.00057 0.00000 0.00625 0.00623 -2.99500 D12 -0.95376 -0.00044 0.00000 -0.00906 -0.00910 -0.96286 D13 1.18177 0.00003 0.00000 0.00070 0.00073 1.18250 D14 2.10896 0.00010 0.00000 0.00078 0.00077 2.10973 D15 -1.01632 0.00012 0.00000 0.00172 0.00170 -1.01461 D16 -2.06946 0.00060 0.00000 0.00774 0.00774 -2.06172 D17 1.08844 0.00062 0.00000 0.00867 0.00868 1.09712 D18 -0.01083 -0.00072 0.00000 -0.00906 -0.00906 -0.01989 D19 -3.13611 -0.00070 0.00000 -0.00813 -0.00812 3.13895 D20 -2.04638 -0.00037 0.00000 -0.01113 -0.01111 -2.05749 D21 1.08959 -0.00043 0.00000 -0.01365 -0.01363 1.07596 D22 2.14283 -0.00057 0.00000 -0.01355 -0.01355 2.12928 D23 -1.00438 -0.00063 0.00000 -0.01607 -0.01607 -1.02045 D24 0.07823 0.00075 0.00000 0.00298 0.00297 0.08120 D25 -3.06898 0.00070 0.00000 0.00047 0.00045 -3.06853 D26 -0.00582 -0.00008 0.00000 -0.00275 -0.00274 -0.00856 D27 3.13914 -0.00005 0.00000 -0.00183 -0.00183 3.13732 D28 -3.14156 -0.00003 0.00000 -0.00014 -0.00014 3.14148 D29 0.00340 0.00001 0.00000 0.00078 0.00077 0.00417 Item Value Threshold Converged? Maximum Force 0.022332 0.000450 NO RMS Force 0.005360 0.000300 NO Maximum Displacement 0.135340 0.001800 NO RMS Displacement 0.037959 0.001200 NO Predicted change in Energy=-2.220096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584923 -0.677580 0.180760 2 1 0 -3.185135 0.078959 0.684224 3 1 0 -3.022137 -1.671325 0.113010 4 6 0 -0.707633 0.947655 -0.258306 5 6 0 0.664426 0.906187 0.472482 6 1 0 -0.546080 1.331937 -1.276047 7 1 0 -1.366667 1.660783 0.250963 8 1 0 1.008125 1.941276 0.608600 9 1 0 0.530419 0.473343 1.470289 10 6 0 1.717161 0.136662 -0.286363 11 6 0 2.329617 -0.968954 0.143968 12 1 0 1.970596 0.540574 -1.268795 13 1 0 2.106843 -1.404652 1.116449 14 1 0 3.079955 -1.481447 -0.453928 15 6 0 -1.381619 -0.399875 -0.326140 16 1 0 -0.810147 -1.186798 -0.818480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089074 0.000000 3 H 1.087784 1.848337 0.000000 4 C 2.521584 2.789446 3.514805 0.000000 5 C 3.626526 3.943128 4.512597 1.555094 0.000000 6 H 3.212059 3.518129 4.132786 1.099804 2.168857 7 H 2.637616 2.448818 3.723245 1.096463 2.178031 8 H 4.466705 4.588832 5.435026 2.163940 1.099120 9 H 3.562705 3.818217 4.366058 2.178483 1.095870 10 C 4.403308 4.997787 5.088149 2.556976 1.508730 11 C 4.923308 5.639370 5.397736 3.613877 2.529217 12 H 4.933342 5.532534 5.632873 2.891317 2.207215 13 H 4.839093 5.512980 5.233014 3.917215 2.799149 14 H 5.756724 6.556036 6.131312 4.503846 3.520485 15 C 1.334919 2.121977 2.121494 1.508209 2.555366 16 H 2.099431 3.082341 2.448538 2.209116 2.867322 6 7 8 9 10 6 H 0.000000 7 H 1.764444 0.000000 8 H 2.517686 2.417895 0.000000 9 H 3.072197 2.548667 1.767919 0.000000 10 C 2.744160 3.481617 2.135491 2.146517 0.000000 11 C 3.947173 4.537563 3.229808 2.660162 1.335168 12 H 2.638174 3.834299 2.532375 3.095352 1.092038 13 H 4.500106 4.712878 3.558134 2.477333 2.120231 14 H 4.662524 5.490257 4.139622 3.744856 2.122160 15 C 2.144672 2.139996 3.473558 2.765060 3.145138 16 H 2.573543 3.092271 3.889411 3.129161 2.902065 11 12 13 14 15 11 C 0.000000 12 H 2.098445 0.000000 13 H 1.088660 3.080885 0.000000 14 H 1.087720 2.446069 1.849035 0.000000 15 C 3.783930 3.606991 3.906406 4.592578 0.000000 16 H 3.291183 3.304411 3.507170 3.918241 1.090058 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 -2.583014 -0.681786 0.184491 2 1 0 -3.183582 0.072158 0.691411 3 1 0 -3.018516 -1.676144 0.114747 4 6 0 -0.709673 0.948228 -0.253728 5 6 0 0.663982 0.907191 0.474081 6 1 0 -0.550959 1.335779 -1.270675 7 1 0 -1.368970 1.658634 0.258993 8 1 0 1.006036 1.942518 0.612508 9 1 0 0.532863 0.471187 1.470895 10 6 0 1.716563 0.141852 -0.289198 11 6 0 2.331974 -0.963869 0.136626 12 1 0 1.967196 0.549102 -1.270970 13 1 0 2.112040 -1.402818 1.108290 14 1 0 3.082015 -1.473212 -0.464325 15 6 0 -1.381289 -0.400355 -0.324097 16 1 0 -0.809380 -1.184769 -0.819922 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0455721 1.8626748 1.6129402 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 215.5304371673 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259184 A.U. after 12 cycles Convg = 0.4154D-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 0.000973050 -0.000358751 -0.000533124 2 1 0.000439791 0.000038750 -0.000148299 3 1 0.000370291 0.000414334 -0.000220782 4 6 0.000618870 -0.002622851 0.001972068 5 6 -0.000322256 -0.001549018 -0.002817860 6 1 -0.000139560 0.000438842 -0.000518013 7 1 0.000091272 0.000550557 -0.000007932 8 1 -0.000088463 0.000430473 0.000300738 9 1 0.000076786 0.000165673 0.000602566 10 6 -0.001075378 -0.000038547 0.001915643 11 6 -0.000207698 0.000819969 -0.000776469 12 1 0.000410164 -0.000639740 -0.000228499 13 1 -0.000215434 0.000318252 -0.000217197 14 1 -0.000283158 0.000541770 0.000127068 15 6 -0.000230252 0.002076083 0.000396875 16 1 -0.000418026 -0.000585796 0.000153217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817860 RMS 0.000882983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002014980 RMS 0.000606428 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= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3620D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01709 0.01716 Eigenvalues --- 0.03193 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05346 0.05399 0.09384 0.09392 Eigenvalues --- 0.12854 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21774 0.21976 Eigenvalues --- 0.22000 0.22010 0.27323 0.30920 0.31466 Eigenvalues --- 0.34848 0.35181 0.35424 0.35521 0.36323 Eigenvalues --- 0.36566 0.36644 0.36700 0.36796 0.37710 Eigenvalues --- 0.62836 0.66916 RFO step: Lambda=-1.02011497D-04 EMin= 2.29939854D-03 Quartic linear search produced a step of -0.02025. Iteration 1 RMS(Cart)= 0.01807186 RMS(Int)= 0.00012931 Iteration 2 RMS(Cart)= 0.00023536 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05786 R2 2.05561 -0.00051 -0.00055 -0.00024 -0.00078 2.05483 R3 2.52263 -0.00197 -0.00071 -0.00160 -0.00231 2.52032 R4 2.93870 -0.00201 -0.00007 -0.00706 -0.00713 2.93157 R5 2.07833 0.00061 -0.00048 0.00270 0.00222 2.08055 R6 2.07201 0.00030 -0.00046 0.00178 0.00132 2.07333 R7 2.85010 -0.00190 0.00001 -0.00594 -0.00593 2.84417 R8 2.07704 0.00041 -0.00048 0.00213 0.00166 2.07869 R9 2.07089 0.00048 -0.00047 0.00227 0.00181 2.07270 R10 2.85109 -0.00189 0.00002 -0.00592 -0.00590 2.84518 R11 2.52310 -0.00199 -0.00072 -0.00163 -0.00234 2.52076 R12 2.06365 0.00006 -0.00057 0.00134 0.00077 2.06442 R13 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R14 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05468 R15 2.05991 0.00014 -0.00057 0.00155 0.00097 2.06088 A1 2.02850 0.00044 0.00001 0.00266 0.00268 2.03118 A2 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A3 2.12786 -0.00013 -0.00005 -0.00069 -0.00074 2.12712 A4 1.89081 -0.00001 0.00011 -0.00098 -0.00087 1.88994 A5 1.90645 -0.00033 0.00003 -0.00129 -0.00127 1.90518 A6 1.97316 0.00045 -0.00045 0.00381 0.00336 1.97652 A7 1.86591 -0.00012 0.00022 -0.00410 -0.00388 1.86203 A8 1.91368 -0.00026 0.00003 -0.00195 -0.00192 1.91176 A9 1.91069 0.00024 0.00009 0.00399 0.00409 1.91478 A10 1.88492 -0.00030 0.00016 -0.00270 -0.00254 1.88239 A11 1.90765 0.00010 -0.00004 0.00143 0.00139 1.90904 A12 1.97455 0.00031 -0.00045 0.00316 0.00271 1.97727 A13 1.87281 -0.00015 0.00020 -0.00410 -0.00389 1.86892 A14 1.90121 0.00016 0.00005 0.00175 0.00180 1.90300 A15 1.91966 -0.00015 0.00010 0.00001 0.00011 1.91977 A16 2.18992 -0.00008 -0.00016 -0.00001 -0.00017 2.18975 A17 2.01061 0.00084 0.00004 0.00498 0.00502 2.01562 A18 2.08263 -0.00076 0.00012 -0.00496 -0.00484 2.07779 A19 2.12404 -0.00025 0.00003 -0.00160 -0.00157 2.12247 A20 2.12872 -0.00019 -0.00004 -0.00108 -0.00113 2.12759 A21 2.03042 0.00044 0.00001 0.00268 0.00269 2.03311 A22 2.17926 -0.00001 -0.00012 0.00019 0.00007 2.17933 A23 2.08736 -0.00073 0.00011 -0.00469 -0.00458 2.08278 A24 2.01644 0.00074 0.00001 0.00453 0.00454 2.02097 D1 0.01268 -0.00006 -0.00003 -0.00219 -0.00222 0.01047 D2 3.13638 -0.00002 -0.00001 -0.00011 -0.00013 3.13625 D3 -3.13073 -0.00015 -0.00002 -0.00478 -0.00480 -3.13553 D4 -0.00704 -0.00010 0.00000 -0.00270 -0.00271 -0.00975 D5 1.16354 0.00000 0.00005 -0.02476 -0.02471 1.13883 D6 -3.08751 -0.00029 0.00036 -0.03035 -0.02998 -3.11750 D7 -0.94215 -0.00019 0.00017 -0.02709 -0.02693 -0.96908 D8 -0.86300 0.00034 -0.00029 -0.01865 -0.01894 -0.88194 D9 1.16914 0.00004 0.00002 -0.02424 -0.02422 1.14492 D10 -2.96868 0.00015 -0.00018 -0.02099 -0.02116 -2.98985 D11 -2.99500 -0.00004 -0.00013 -0.02543 -0.02556 -3.02056 D12 -0.96286 -0.00034 0.00018 -0.03102 -0.03084 -0.99370 D13 1.18250 -0.00023 -0.00001 -0.02777 -0.02778 1.15472 D14 2.10973 0.00004 -0.00002 0.00779 0.00778 2.11751 D15 -1.01461 0.00001 -0.00003 0.00587 0.00584 -1.00877 D16 -2.06172 0.00014 -0.00016 0.00772 0.00756 -2.05415 D17 1.09712 0.00011 -0.00018 0.00580 0.00562 1.10275 D18 -0.01989 -0.00002 0.00018 0.00395 0.00413 -0.01576 D19 3.13895 -0.00005 0.00016 0.00203 0.00219 3.14114 D20 -2.05749 -0.00017 0.00023 -0.00982 -0.00960 -2.06709 D21 1.07596 -0.00015 0.00028 -0.00858 -0.00831 1.06765 D22 2.12928 -0.00010 0.00027 -0.00967 -0.00939 2.11988 D23 -1.02045 -0.00008 0.00033 -0.00842 -0.00810 -1.02855 D24 0.08120 0.00008 -0.00006 -0.00574 -0.00580 0.07540 D25 -3.06853 0.00010 -0.00001 -0.00450 -0.00451 -3.07304 D26 -0.00856 0.00007 0.00006 0.00238 0.00243 -0.00612 D27 3.13732 0.00015 0.00004 0.00483 0.00487 -3.14100 D28 3.14148 0.00004 0.00000 0.00105 0.00106 -3.14065 D29 0.00417 0.00012 -0.00002 0.00350 0.00349 0.00766 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057077 0.001800 NO RMS Displacement 0.018049 0.001200 NO Predicted change in Energy=-5.267442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577729 -0.682721 0.173807 2 1 0 -3.177097 0.066238 0.689254 3 1 0 -3.012824 -1.675725 0.090089 4 6 0 -0.709078 0.951104 -0.247805 5 6 0 0.666694 0.908309 0.467748 6 1 0 -0.558399 1.350858 -1.262518 7 1 0 -1.365093 1.658159 0.275146 8 1 0 1.015147 1.944368 0.590863 9 1 0 0.540984 0.489034 1.473447 10 6 0 1.707403 0.126938 -0.289377 11 6 0 2.324514 -0.970164 0.152104 12 1 0 1.952911 0.510370 -1.282423 13 1 0 2.111284 -1.388613 1.134157 14 1 0 3.069907 -1.489808 -0.445027 15 6 0 -1.377380 -0.394873 -0.331219 16 1 0 -0.808442 -1.176729 -0.835559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088975 0.000000 3 H 1.087370 1.849437 0.000000 4 C 2.517736 2.784275 3.510221 0.000000 5 C 3.625474 3.941177 4.512063 1.551320 0.000000 6 H 3.205646 3.509594 4.124798 1.100978 2.165761 7 H 2.638272 2.447255 3.723446 1.097160 2.174288 8 H 4.470379 4.594776 5.438787 2.159372 1.099998 9 H 3.576093 3.823328 4.385135 2.176894 1.096825 10 C 4.385480 4.981941 5.066964 2.553499 1.505607 11 C 4.910711 5.624090 5.384129 3.613015 2.525205 12 H 4.906197 5.513778 5.596546 2.889786 2.208123 13 H 4.838119 5.502863 5.237269 3.916443 2.794063 14 H 5.738478 6.537043 6.109053 4.503074 3.515616 15 C 1.333696 2.119663 2.119613 1.505071 2.552424 16 H 2.096005 3.079049 2.442359 2.209752 2.867406 6 7 8 9 10 6 H 0.000000 7 H 1.763407 0.000000 8 H 2.502663 2.418085 0.000000 9 H 3.071952 2.536909 1.766857 0.000000 10 C 2.752969 3.479016 2.134734 2.144573 0.000000 11 C 3.962258 4.531714 3.225128 2.656349 1.333929 12 H 2.648299 3.840910 2.538690 3.096581 1.092445 13 H 4.513973 4.701693 3.550414 2.471137 2.118127 14 H 4.679987 5.486125 4.133844 3.740562 2.120026 15 C 2.141407 2.140741 3.470802 2.778170 3.128885 16 H 2.575561 3.095177 3.886052 3.150750 2.885713 11 12 13 14 15 11 C 0.000000 12 H 2.094741 0.000000 13 H 1.088574 3.077511 0.000000 14 H 1.087292 2.439186 1.850140 0.000000 15 C 3.777378 3.579817 3.912240 4.581506 0.000000 16 H 3.291438 3.266660 3.528381 3.910515 1.090572 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 -2.574423 -0.688144 0.186483 2 1 0 -3.173688 0.059804 0.703516 3 1 0 -3.007015 -1.682512 0.106042 4 6 0 -0.712352 0.950461 -0.245558 5 6 0 0.666654 0.912622 0.464023 6 1 0 -0.567265 1.349234 -1.261473 7 1 0 -1.368110 1.656354 0.279283 8 1 0 1.012654 1.949849 0.584182 9 1 0 0.546552 0.494388 1.470840 10 6 0 1.706290 0.133194 -0.296571 11 6 0 2.328487 -0.961512 0.143718 12 1 0 1.946346 0.515948 -1.291211 13 1 0 2.120761 -1.379204 1.127271 14 1 0 3.072756 -1.479840 -0.455952 15 6 0 -1.377129 -0.397547 -0.324189 16 1 0 -0.808151 -1.178465 -0.829935 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0296114 1.8723066 1.6192720 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 215.7943457190 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319806 A.U. after 11 cycles Convg = 0.3912D-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 -0.000174982 -0.000226872 -0.000078213 2 1 0.000179824 -0.000105657 -0.000055261 3 1 0.000135983 0.000229095 -0.000028699 4 6 0.000321736 -0.000642295 0.000412602 5 6 -0.000163522 -0.000201422 -0.000721801 6 1 -0.000105696 0.000153226 -0.000065016 7 1 0.000056979 -0.000011139 -0.000109090 8 1 0.000013115 -0.000002411 0.000173196 9 1 0.000083910 0.000064795 0.000028966 10 6 -0.000121704 0.000263989 0.000346761 11 6 0.000233485 -0.000039483 -0.000033521 12 1 0.000043972 -0.000247322 0.000052881 13 1 -0.000026049 0.000090025 -0.000191311 14 1 -0.000187013 0.000174251 0.000092174 15 6 -0.000087867 0.000479054 -0.000010948 16 1 -0.000202170 0.000022167 0.000187279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721801 RMS 0.000220718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000578630 RMS 0.000157649 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= -6.06D-05 DEPred=-5.27D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 8.37D-02 DXNew= 5.6542D-01 2.5098D-01 Trust test= 1.15D+00 RLast= 8.37D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00651 0.01702 0.01709 Eigenvalues --- 0.03144 0.03194 0.03195 0.03208 0.03957 Eigenvalues --- 0.04048 0.04882 0.05394 0.09411 0.09468 Eigenvalues --- 0.12761 0.12939 0.14507 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20715 0.21971 Eigenvalues --- 0.22001 0.22022 0.27772 0.30980 0.31474 Eigenvalues --- 0.34910 0.35186 0.35506 0.35531 0.36341 Eigenvalues --- 0.36635 0.36655 0.36713 0.36796 0.37467 Eigenvalues --- 0.62835 0.66173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.60320773D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17948 -0.17948 Iteration 1 RMS(Cart)= 0.01137223 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05786 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 R2 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R3 2.52032 -0.00017 -0.00041 -0.00002 -0.00043 2.51989 R4 2.93157 -0.00022 -0.00128 -0.00070 -0.00198 2.92959 R5 2.08055 0.00010 0.00040 0.00042 0.00081 2.08136 R6 2.07333 -0.00009 0.00024 -0.00021 0.00002 2.07336 R7 2.84417 -0.00029 -0.00106 -0.00089 -0.00195 2.84222 R8 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R9 2.07270 -0.00001 0.00032 0.00006 0.00039 2.07309 R10 2.84518 -0.00030 -0.00106 -0.00095 -0.00201 2.84317 R11 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R12 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06430 R13 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05661 R14 2.05468 -0.00026 -0.00015 -0.00065 -0.00079 2.05389 R15 2.06088 -0.00021 0.00017 -0.00052 -0.00035 2.06053 A1 2.03118 0.00008 0.00048 0.00051 0.00099 2.03217 A2 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A3 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12681 A4 1.88994 -0.00012 -0.00016 0.00020 0.00004 1.88998 A5 1.90518 -0.00015 -0.00023 -0.00097 -0.00120 1.90398 A6 1.97652 0.00058 0.00060 0.00374 0.00434 1.98086 A7 1.86203 0.00000 -0.00070 -0.00208 -0.00278 1.85925 A8 1.91176 -0.00013 -0.00034 0.00032 -0.00003 1.91174 A9 1.91478 -0.00020 0.00073 -0.00153 -0.00080 1.91398 A10 1.88239 -0.00012 -0.00046 -0.00062 -0.00107 1.88131 A11 1.90904 -0.00004 0.00025 0.00056 0.00081 1.90985 A12 1.97727 0.00046 0.00049 0.00310 0.00358 1.98085 A13 1.86892 -0.00003 -0.00070 -0.00208 -0.00278 1.86613 A14 1.90300 -0.00012 0.00032 -0.00075 -0.00042 1.90258 A15 1.91977 -0.00017 0.00002 -0.00051 -0.00050 1.91927 A16 2.18975 0.00007 -0.00003 0.00041 0.00038 2.19012 A17 2.01562 0.00018 0.00090 0.00121 0.00211 2.01774 A18 2.07779 -0.00025 -0.00087 -0.00162 -0.00249 2.07531 A19 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A20 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12699 A21 2.03311 0.00008 0.00048 0.00052 0.00101 2.03412 A22 2.17933 0.00015 0.00001 0.00087 0.00088 2.18021 A23 2.08278 -0.00025 -0.00082 -0.00155 -0.00238 2.08041 A24 2.02097 0.00009 0.00081 0.00069 0.00151 2.02248 D1 0.01047 -0.00005 -0.00040 -0.00195 -0.00234 0.00812 D2 3.13625 -0.00004 -0.00002 -0.00138 -0.00140 3.13485 D3 -3.13553 -0.00003 -0.00086 -0.00113 -0.00199 -3.13752 D4 -0.00975 -0.00002 -0.00049 -0.00056 -0.00104 -0.01079 D5 1.13883 -0.00001 -0.00443 0.01031 0.00588 1.14471 D6 -3.11750 -0.00014 -0.00538 0.00780 0.00242 -3.11508 D7 -0.96908 -0.00006 -0.00483 0.00973 0.00490 -0.96418 D8 -0.88194 0.00013 -0.00340 0.01319 0.00979 -0.87215 D9 1.14492 0.00001 -0.00435 0.01068 0.00633 1.15125 D10 -2.98985 0.00009 -0.00380 0.01261 0.00881 -2.98104 D11 -3.02056 0.00011 -0.00459 0.01330 0.00872 -3.01184 D12 -0.99370 -0.00001 -0.00553 0.01079 0.00526 -0.98844 D13 1.15472 0.00006 -0.00499 0.01272 0.00773 1.16246 D14 2.11751 0.00000 0.00140 0.00394 0.00534 2.12285 D15 -1.00877 -0.00001 0.00105 0.00341 0.00446 -1.00432 D16 -2.05415 0.00014 0.00136 0.00693 0.00829 -2.04586 D17 1.10275 0.00014 0.00101 0.00640 0.00741 1.11016 D18 -0.01576 -0.00005 0.00074 0.00372 0.00446 -0.01130 D19 3.14114 -0.00006 0.00039 0.00318 0.00357 -3.13847 D20 -2.06709 -0.00008 -0.00172 -0.00852 -0.01024 -2.07733 D21 1.06765 -0.00007 -0.00149 -0.00817 -0.00966 1.05800 D22 2.11988 -0.00013 -0.00169 -0.00922 -0.01091 2.10898 D23 -1.02855 -0.00013 -0.00145 -0.00887 -0.01032 -1.03888 D24 0.07540 0.00007 -0.00104 -0.00597 -0.00701 0.06839 D25 -3.07304 0.00007 -0.00081 -0.00562 -0.00643 -3.07947 D26 -0.00612 0.00004 0.00044 0.00156 0.00199 -0.00413 D27 -3.14100 0.00001 0.00087 0.00016 0.00103 -3.13997 D28 -3.14065 0.00004 0.00019 0.00118 0.00137 -3.13928 D29 0.00766 0.00000 0.00063 -0.00022 0.00041 0.00807 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.036861 0.001800 NO RMS Displacement 0.011355 0.001200 NO Predicted change in Energy=-8.867637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588643 -0.676530 0.171110 2 1 0 -3.184732 0.076525 0.683822 3 1 0 -3.028982 -1.666638 0.085895 4 6 0 -0.709025 0.944898 -0.246279 5 6 0 0.666597 0.900933 0.467211 6 1 0 -0.559201 1.345050 -1.261430 7 1 0 -1.361666 1.655485 0.276134 8 1 0 1.012178 1.937615 0.595249 9 1 0 0.542980 0.479119 1.472332 10 6 0 1.710623 0.126330 -0.290185 11 6 0 2.338543 -0.963823 0.152425 12 1 0 1.951551 0.507041 -1.285326 13 1 0 2.130790 -1.381644 1.135624 14 1 0 3.086578 -1.477746 -0.445587 15 6 0 -1.384707 -0.396273 -0.329021 16 1 0 -0.820083 -1.183597 -0.829287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088710 0.000000 3 H 1.086956 1.849430 0.000000 4 C 2.517182 2.783574 3.508940 0.000000 5 C 3.629414 3.944528 4.516096 1.550270 0.000000 6 H 3.202747 3.505221 4.121331 1.101408 2.165184 7 H 2.637195 2.445996 3.721913 1.097174 2.172489 8 H 4.469850 4.591901 5.438847 2.157823 1.100241 9 H 3.582704 3.831405 4.391513 2.176716 1.097030 10 C 4.397848 4.991561 5.081341 2.554737 1.504543 11 C 4.935590 5.645465 5.413751 3.617990 2.524244 12 H 4.912780 5.517634 5.604537 2.889637 2.208539 13 H 4.868318 5.530385 5.273177 3.922627 2.792990 14 H 5.764581 6.559013 6.141517 4.507275 3.513918 15 C 1.333468 2.118840 2.118873 1.504038 2.554325 16 H 2.094210 3.077170 2.439287 2.209688 2.869911 6 7 8 9 10 6 H 0.000000 7 H 1.761937 0.000000 8 H 2.503523 2.411756 0.000000 9 H 3.072148 2.538189 1.765398 0.000000 10 C 2.753307 3.478217 2.133676 2.143436 0.000000 11 C 3.965704 4.535154 3.220819 2.654860 1.333650 12 H 2.647018 3.838553 2.542740 3.096696 1.092379 13 H 4.518493 4.707454 3.544118 2.469200 2.117418 14 H 4.682466 5.488615 4.129305 3.738665 2.119071 15 C 2.140807 2.139265 3.470787 2.779777 3.139377 16 H 2.578539 3.094456 3.889530 3.149605 2.900175 11 12 13 14 15 11 C 0.000000 12 H 2.092924 0.000000 13 H 1.088309 3.075753 0.000000 14 H 1.086872 2.435740 1.850134 0.000000 15 C 3.796906 3.586239 3.933809 4.601691 0.000000 16 H 3.314963 3.278442 3.550739 3.936464 1.090387 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 -2.584905 -0.682447 0.185798 2 1 0 -3.180984 0.069997 0.699421 3 1 0 -3.022402 -1.674206 0.105282 4 6 0 -0.712642 0.944012 -0.244863 5 6 0 0.666535 0.906404 0.462096 6 1 0 -0.569020 1.341996 -1.261761 7 1 0 -1.365085 1.653829 0.278843 8 1 0 1.009330 1.944539 0.585772 9 1 0 0.549142 0.486817 1.468894 10 6 0 1.709436 0.133236 -0.298311 11 6 0 2.343049 -0.953700 0.144097 12 1 0 1.944321 0.512128 -1.295589 13 1 0 2.141402 -1.369626 1.129369 14 1 0 3.089876 -1.466740 -0.456178 15 6 0 -1.384315 -0.399569 -0.320860 16 1 0 -0.819530 -1.186351 -0.821796 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1003856 1.8576871 1.6115229 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 215.6996953166 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327571 A.U. after 10 cycles Convg = 0.2830D-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 -0.000172311 0.000024381 0.000048452 2 1 -0.000024195 -0.000028410 0.000005582 3 1 -0.000000211 0.000004522 0.000007697 4 6 0.000043203 0.000282201 -0.000028665 5 6 -0.000053131 0.000199129 0.000091097 6 1 -0.000029084 -0.000047495 0.000067252 7 1 -0.000006922 -0.000050235 -0.000010343 8 1 0.000001684 -0.000055082 0.000013370 9 1 0.000013736 -0.000009388 -0.000073477 10 6 0.000010564 -0.000010231 -0.000237036 11 6 0.000078365 -0.000144113 0.000136486 12 1 -0.000075485 0.000010226 0.000042568 13 1 0.000021652 -0.000031132 -0.000018098 14 1 0.000015270 -0.000004126 0.000011130 15 6 0.000120104 -0.000159408 -0.000059249 16 1 0.000056761 0.000019162 0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282201 RMS 0.000084788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245046 RMS 0.000058856 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= -7.76D-06 DEPred=-8.87D-06 R= 8.76D-01 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.6542D-01 1.0687D-01 Trust test= 8.76D-01 RLast= 3.56D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00517 0.00652 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05143 0.05394 0.09447 0.09471 Eigenvalues --- 0.12761 0.12979 0.15495 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21539 0.21973 Eigenvalues --- 0.22010 0.22188 0.27682 0.31464 0.31727 Eigenvalues --- 0.35009 0.35186 0.35505 0.35551 0.36357 Eigenvalues --- 0.36630 0.36653 0.36712 0.36796 0.37312 Eigenvalues --- 0.62851 0.68233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.91971004D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84095 0.21310 -0.05406 Iteration 1 RMS(Cart)= 0.00399904 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R2 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R3 2.51989 0.00020 -0.00006 0.00029 0.00024 2.52013 R4 2.92959 0.00000 -0.00007 -0.00003 -0.00010 2.92948 R5 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08121 R6 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R7 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84246 R8 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R9 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07295 R10 2.84317 0.00015 0.00000 0.00028 0.00028 2.84346 R11 2.52023 0.00025 -0.00004 0.00033 0.00029 2.52052 R12 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R13 2.05661 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R14 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R15 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 A1 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A2 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A3 2.12681 -0.00002 0.00001 -0.00015 -0.00014 2.12667 A4 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A5 1.90398 0.00008 0.00012 0.00043 0.00055 1.90453 A6 1.98086 -0.00012 -0.00051 0.00030 -0.00021 1.98065 A7 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85926 A8 1.91174 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A9 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A10 1.88131 0.00003 0.00003 0.00031 0.00034 1.88166 A11 1.90985 0.00003 -0.00005 0.00002 -0.00004 1.90981 A12 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98079 A13 1.86613 -0.00001 0.00023 -0.00031 -0.00008 1.86606 A14 1.90258 0.00004 0.00016 0.00024 0.00040 1.90298 A15 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A16 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A17 2.01774 -0.00006 -0.00007 -0.00013 -0.00020 2.01754 A18 2.07531 0.00007 0.00013 0.00004 0.00017 2.07548 A19 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A20 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A21 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 A22 2.18021 0.00003 -0.00014 0.00033 0.00020 2.18041 A23 2.08041 0.00004 0.00013 -0.00005 0.00008 2.08048 A24 2.02248 -0.00007 0.00001 -0.00027 -0.00027 2.02221 D1 0.00812 0.00000 0.00025 -0.00059 -0.00034 0.00779 D2 3.13485 0.00000 0.00022 -0.00012 0.00010 3.13495 D3 -3.13752 0.00000 0.00006 -0.00033 -0.00027 -3.13779 D4 -0.01079 0.00001 0.00002 0.00015 0.00016 -0.01063 D5 1.14471 0.00002 -0.00227 -0.00238 -0.00465 1.14005 D6 -3.11508 0.00004 -0.00201 -0.00257 -0.00458 -3.11966 D7 -0.96418 -0.00001 -0.00223 -0.00314 -0.00537 -0.96955 D8 -0.87215 -0.00003 -0.00258 -0.00232 -0.00491 -0.87705 D9 1.15125 0.00000 -0.00232 -0.00251 -0.00483 1.14642 D10 -2.98104 -0.00006 -0.00254 -0.00308 -0.00562 -2.98666 D11 -3.01184 -0.00004 -0.00277 -0.00261 -0.00537 -3.01721 D12 -0.98844 -0.00001 -0.00250 -0.00279 -0.00530 -0.99374 D13 1.16246 -0.00007 -0.00273 -0.00336 -0.00609 1.15637 D14 2.12285 0.00005 -0.00043 0.00397 0.00354 2.12640 D15 -1.00432 0.00004 -0.00039 0.00351 0.00312 -1.00120 D16 -2.04586 0.00001 -0.00091 0.00391 0.00300 -2.04286 D17 1.11016 0.00000 -0.00087 0.00345 0.00257 1.11273 D18 -0.01130 0.00001 -0.00049 0.00334 0.00286 -0.00845 D19 -3.13847 0.00001 -0.00045 0.00288 0.00243 -3.13604 D20 -2.07733 0.00000 0.00111 -0.00378 -0.00267 -2.08001 D21 1.05800 0.00000 0.00109 -0.00334 -0.00225 1.05574 D22 2.10898 -0.00003 0.00123 -0.00458 -0.00336 2.10562 D23 -1.03888 -0.00002 0.00120 -0.00414 -0.00294 -1.04182 D24 0.06839 -0.00003 0.00080 -0.00398 -0.00318 0.06521 D25 -3.07947 -0.00002 0.00078 -0.00354 -0.00276 -3.08223 D26 -0.00413 0.00001 -0.00019 0.00074 0.00056 -0.00357 D27 -3.13997 0.00002 0.00010 0.00048 0.00058 -3.13939 D28 -3.13928 0.00000 -0.00016 0.00029 0.00013 -3.13914 D29 0.00807 0.00001 0.00012 0.00003 0.00015 0.00822 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011826 0.001800 NO RMS Displacement 0.003998 0.001200 NO Predicted change in Energy=-1.091971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587934 -0.677739 0.169032 2 1 0 -3.185667 0.073559 0.682347 3 1 0 -3.026838 -1.668253 0.081616 4 6 0 -0.709532 0.946762 -0.243984 5 6 0 0.667479 0.902259 0.466667 6 1 0 -0.561956 1.349401 -1.258396 7 1 0 -1.362227 1.655242 0.281120 8 1 0 1.014989 1.938539 0.592291 9 1 0 0.545406 0.482349 1.472696 10 6 0 1.708673 0.124018 -0.291199 11 6 0 2.337902 -0.964578 0.153843 12 1 0 1.946326 0.500783 -1.288546 13 1 0 2.133305 -1.378612 1.139270 14 1 0 3.084001 -1.480893 -0.444480 15 6 0 -1.383641 -0.395182 -0.329276 16 1 0 -0.817483 -1.180909 -0.830315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088681 0.000000 3 H 1.086920 1.849328 0.000000 4 C 2.517534 2.784208 3.509162 0.000000 5 C 3.630798 3.947150 4.517054 1.550215 0.000000 6 H 3.201786 3.504014 4.120377 1.101331 2.165015 7 H 2.637749 2.446964 3.722411 1.097128 2.172814 8 H 4.472707 4.596930 5.441149 2.157997 1.100191 9 H 3.586525 3.835709 4.395579 2.176589 1.096960 10 C 4.394935 4.990481 5.077035 2.554770 1.504694 11 C 4.934204 5.645074 5.411175 3.619163 2.524530 12 H 4.906420 5.514009 5.595929 2.888528 2.208485 13 H 4.870593 5.532543 5.275377 3.924599 2.793458 14 H 5.761276 6.557042 6.136305 4.508281 3.514140 15 C 1.333593 2.119056 2.118877 1.504164 2.554207 16 H 2.094366 3.077358 2.439339 2.209620 2.868251 6 7 8 9 10 6 H 0.000000 7 H 1.761841 0.000000 8 H 2.501776 2.414175 0.000000 9 H 3.071953 2.536651 1.765251 0.000000 10 C 2.755501 3.478882 2.134066 2.143109 0.000000 11 C 3.969647 4.535484 3.220314 2.654433 1.333804 12 H 2.648121 3.839682 2.544028 3.096349 1.092306 13 H 4.522752 4.707381 3.543064 2.468961 2.117652 14 H 4.686793 5.489152 4.128949 3.738228 2.119142 15 C 2.140560 2.139458 3.471162 2.781796 3.135828 16 H 2.578956 3.094477 3.887508 3.150834 2.893949 11 12 13 14 15 11 C 0.000000 12 H 2.093108 0.000000 13 H 1.088279 3.075935 0.000000 14 H 1.086846 2.435937 1.850014 0.000000 15 C 3.795721 3.579334 3.936073 4.599116 0.000000 16 H 3.312374 3.267523 3.553238 3.931976 1.090386 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 -2.583831 -0.684350 0.185698 2 1 0 -3.181555 0.066668 0.699434 3 1 0 -3.019602 -1.676752 0.104227 4 6 0 -0.713537 0.945380 -0.243203 5 6 0 0.667369 0.908444 0.460288 6 1 0 -0.572791 1.344825 -1.259846 7 1 0 -1.366005 1.653426 0.282769 8 1 0 1.011784 1.946423 0.580285 9 1 0 0.552144 0.491789 1.468477 10 6 0 1.707348 0.131184 -0.300248 11 6 0 2.342862 -0.953499 0.145418 12 1 0 1.938353 0.505142 -1.300210 13 1 0 2.144984 -1.364650 1.133420 14 1 0 3.087648 -1.469314 -0.454969 15 6 0 -1.383224 -0.399286 -0.320021 16 1 0 -0.816884 -1.184802 -0.821186 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910913 1.8590815 1.6119970 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 215.7043325386 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) 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=19758770. SCF Done: E(RB3LYP) = -234.611328859 A.U. after 8 cycles Convg = 0.7614D-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 -0.000014764 0.000047275 -0.000004866 2 1 -0.000014263 -0.000005294 0.000016168 3 1 -0.000012733 -0.000018275 -0.000000714 4 6 0.000054776 0.000147639 -0.000063428 5 6 -0.000067271 0.000064434 0.000105196 6 1 -0.000015283 -0.000022208 0.000011014 7 1 0.000008723 -0.000021324 0.000013089 8 1 0.000014530 -0.000028097 -0.000010150 9 1 -0.000004190 -0.000017710 -0.000015953 10 6 0.000061388 -0.000036512 -0.000114128 11 6 -0.000007944 0.000018547 0.000050522 12 1 -0.000031506 0.000008738 -0.000005065 13 1 0.000003529 -0.000017846 0.000001444 14 1 0.000019631 -0.000013082 -0.000009671 15 6 -0.000026088 -0.000118179 0.000014247 16 1 0.000031465 0.000011893 0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147639 RMS 0.000044386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089804 RMS 0.000021803 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= -1.29D-06 DEPred=-1.09D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.6542D-01 5.6049D-02 Trust test= 1.18D+00 RLast= 1.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00303 0.00414 0.00649 0.01690 0.01705 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03967 Eigenvalues --- 0.04370 0.05090 0.05399 0.09415 0.09468 Eigenvalues --- 0.12874 0.12999 0.15128 0.15932 0.16000 Eigenvalues --- 0.16000 0.16007 0.16011 0.21364 0.21931 Eigenvalues --- 0.21972 0.22173 0.27494 0.30932 0.31486 Eigenvalues --- 0.34947 0.35189 0.35482 0.35561 0.36355 Eigenvalues --- 0.36641 0.36665 0.36717 0.36796 0.37535 Eigenvalues --- 0.62865 0.67636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.29432698D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34000 -0.28153 -0.09445 0.03597 Iteration 1 RMS(Cart)= 0.00251233 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05731 0.00001 -0.00004 0.00004 0.00000 2.05731 R2 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R3 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R4 2.92948 0.00000 0.00010 -0.00029 -0.00018 2.92930 R5 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R6 2.07327 -0.00001 -0.00008 0.00002 -0.00005 2.07322 R7 2.84246 0.00009 0.00018 0.00013 0.00031 2.84277 R8 2.07906 -0.00002 -0.00006 -0.00002 -0.00009 2.07897 R9 2.07295 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R10 2.84346 0.00009 0.00019 0.00011 0.00030 2.84376 R11 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R12 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R13 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R14 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R15 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 A1 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A2 2.12442 0.00002 0.00010 0.00009 0.00019 2.12462 A3 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A4 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A5 1.90453 0.00001 0.00016 -0.00001 0.00015 1.90469 A6 1.98065 -0.00004 0.00006 -0.00029 -0.00023 1.98041 A7 1.85926 0.00000 -0.00002 0.00018 0.00015 1.85941 A8 1.91133 0.00000 -0.00007 -0.00009 -0.00017 1.91116 A9 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A10 1.88166 0.00002 0.00015 -0.00001 0.00014 1.88179 A11 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A12 1.98079 -0.00003 0.00009 -0.00026 -0.00017 1.98062 A13 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A14 1.90298 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A15 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A16 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A17 2.01754 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A18 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A19 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A20 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A21 2.03399 -0.00001 -0.00008 0.00000 -0.00008 2.03391 A22 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A23 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A24 2.02221 -0.00003 -0.00017 -0.00007 -0.00023 2.02198 D1 0.00779 -0.00001 -0.00017 -0.00036 -0.00053 0.00726 D2 3.13495 0.00000 -0.00004 -0.00004 -0.00008 3.13487 D3 -3.13779 -0.00001 -0.00004 -0.00045 -0.00049 -3.13827 D4 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D5 1.14005 0.00000 -0.00035 0.00086 0.00051 1.14057 D6 -3.11966 0.00002 -0.00034 0.00114 0.00081 -3.11885 D7 -0.96955 0.00002 -0.00057 0.00128 0.00071 -0.96884 D8 -0.87705 -0.00002 -0.00041 0.00059 0.00018 -0.87688 D9 1.14642 0.00000 -0.00040 0.00087 0.00047 1.14689 D10 -2.98666 0.00000 -0.00063 0.00101 0.00038 -2.98628 D11 -3.01721 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D12 -0.99374 0.00001 -0.00038 0.00092 0.00053 -0.99321 D13 1.15637 0.00001 -0.00062 0.00106 0.00044 1.15680 D14 2.12640 0.00001 0.00124 0.00232 0.00356 2.12995 D15 -1.00120 0.00001 0.00111 0.00201 0.00312 -0.99808 D16 -2.04286 0.00001 0.00123 0.00221 0.00345 -2.03942 D17 1.11273 0.00001 0.00111 0.00190 0.00301 1.11574 D18 -0.00845 0.00002 0.00108 0.00245 0.00353 -0.00492 D19 -3.13604 0.00002 0.00096 0.00213 0.00309 -3.13295 D20 -2.08001 -0.00001 -0.00116 -0.00222 -0.00338 -2.08339 D21 1.05574 -0.00001 -0.00103 -0.00188 -0.00291 1.05283 D22 2.10562 -0.00001 -0.00144 -0.00190 -0.00334 2.10228 D23 -1.04182 -0.00001 -0.00131 -0.00156 -0.00287 -1.04469 D24 0.06521 -0.00002 -0.00128 -0.00208 -0.00336 0.06185 D25 -3.08223 -0.00001 -0.00115 -0.00174 -0.00289 -3.08512 D26 -0.00357 0.00001 0.00022 0.00043 0.00065 -0.00293 D27 -3.13939 0.00001 0.00008 0.00049 0.00057 -3.13882 D28 -3.13914 0.00000 0.00009 0.00007 0.00016 -3.13899 D29 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008706 0.001800 NO RMS Displacement 0.002512 0.001200 NO Predicted change in Energy=-2.847095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589820 -0.676772 0.167548 2 1 0 -3.188625 0.075240 0.678570 3 1 0 -3.028910 -1.667210 0.079998 4 6 0 -0.709571 0.946584 -0.242926 5 6 0 0.667662 0.901423 0.467040 6 1 0 -0.562401 1.349026 -1.257435 7 1 0 -1.361869 1.655148 0.282498 8 1 0 1.015643 1.937463 0.592945 9 1 0 0.546132 0.480924 1.472874 10 6 0 1.708300 0.123251 -0.291978 11 6 0 2.340041 -0.963689 0.153674 12 1 0 1.943349 0.498940 -1.290328 13 1 0 2.137911 -1.376632 1.140068 14 1 0 3.085879 -1.479754 -0.445228 15 6 0 -1.384061 -0.395371 -0.327955 16 1 0 -0.816859 -1.181826 -0.826679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088683 0.000000 3 H 1.086938 1.849305 0.000000 4 C 2.517758 2.784619 3.509349 0.000000 5 C 3.632022 3.949464 4.518000 1.550117 0.000000 6 H 3.200759 3.502527 4.119475 1.101293 2.164998 7 H 2.637978 2.447452 3.722646 1.097099 2.172821 8 H 4.473762 4.599030 5.441984 2.157982 1.100146 9 H 3.588639 3.839779 4.397216 2.176603 1.096946 10 C 4.396025 4.992408 5.077920 2.554679 1.504855 11 C 4.938222 5.649870 5.415349 3.620299 2.524617 12 H 4.904826 5.513006 5.594046 2.887112 2.208554 13 H 4.877196 5.540117 5.282445 3.926597 2.793588 14 H 5.764880 6.561275 6.140167 4.509266 3.514258 15 C 1.333629 2.119202 2.118851 1.504330 2.554067 16 H 2.094507 3.077541 2.439432 2.209616 2.866607 6 7 8 9 10 6 H 0.000000 7 H 1.761888 0.000000 8 H 2.502076 2.414258 0.000000 9 H 3.071975 2.536979 1.765282 0.000000 10 C 2.755125 3.478889 2.134064 2.143191 0.000000 11 C 3.970396 4.536412 3.219265 2.654299 1.333844 12 H 2.646225 3.838627 2.544936 3.096421 1.092288 13 H 4.524259 4.709095 3.541477 2.468813 2.117775 14 H 4.687389 5.489959 4.128081 3.738140 2.119159 15 C 2.140555 2.139573 3.471130 2.781460 3.135755 16 H 2.579827 3.094467 3.886304 3.148082 2.892328 11 12 13 14 15 11 C 0.000000 12 H 2.093273 0.000000 13 H 1.088279 3.076110 0.000000 14 H 1.086868 2.436145 1.849984 0.000000 15 C 3.797879 3.577374 3.939829 4.601087 0.000000 16 H 3.312807 3.264765 3.554815 3.932636 1.090392 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 -2.585511 -0.683824 0.185004 2 1 0 -3.184432 0.068149 0.695946 3 1 0 -3.021254 -1.676312 0.104205 4 6 0 -0.713767 0.944873 -0.242818 5 6 0 0.667448 0.908123 0.459860 6 1 0 -0.573634 1.343376 -1.259874 7 1 0 -1.365935 1.653259 0.283007 8 1 0 1.012117 1.946034 0.579306 9 1 0 0.552977 0.491623 1.468183 10 6 0 1.706953 0.130580 -0.301352 11 6 0 2.345270 -0.951951 0.145655 12 1 0 1.935152 0.502739 -1.302610 13 1 0 2.150068 -1.361290 1.134942 14 1 0 3.089839 -1.467810 -0.455003 15 6 0 -1.383539 -0.400014 -0.318268 16 1 0 -0.816022 -1.186496 -0.816588 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006606 1.8572183 1.6108941 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 215.6874654456 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) 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=19758770. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles Convg = 0.3179D-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 0.000031198 0.000019239 -0.000018541 2 1 -0.000002131 0.000003020 0.000008064 3 1 -0.000008387 -0.000010968 0.000007035 4 6 0.000009386 0.000022024 -0.000016578 5 6 -0.000015037 -0.000000013 0.000019220 6 1 -0.000005201 0.000000329 -0.000004877 7 1 -0.000004759 -0.000004224 0.000003620 8 1 0.000018665 0.000002921 -0.000001120 9 1 0.000000537 -0.000004120 -0.000002961 10 6 0.000033008 -0.000032283 0.000004733 11 6 -0.000013191 0.000036546 -0.000011611 12 1 -0.000010265 0.000005774 -0.000009546 13 1 -0.000002364 -0.000002009 0.000002745 14 1 0.000006639 -0.000011351 -0.000005964 15 6 -0.000049081 -0.000028162 0.000018283 16 1 0.000010986 0.000003276 0.000007498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049081 RMS 0.000015756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027000 RMS 0.000008146 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= -4.24D-07 DEPred=-2.85D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.13D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00648 0.01701 0.01711 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04364 0.05016 0.05401 0.09364 0.09470 Eigenvalues --- 0.12788 0.13013 0.14780 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16135 0.21365 0.21956 Eigenvalues --- 0.21975 0.22175 0.27896 0.30526 0.31475 Eigenvalues --- 0.35087 0.35222 0.35503 0.35580 0.36380 Eigenvalues --- 0.36641 0.36668 0.36722 0.36798 0.38124 Eigenvalues --- 0.62863 0.69534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.25714853D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36687 -0.40686 0.05003 -0.01528 0.00524 Iteration 1 RMS(Cart)= 0.00115327 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R2 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R3 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R4 2.92930 0.00002 -0.00005 0.00007 0.00002 2.92932 R5 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R6 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R7 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R8 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R9 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R10 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R11 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R12 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R13 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R14 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R15 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 A1 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A2 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A3 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A4 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A5 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A6 1.98041 0.00000 -0.00005 -0.00002 -0.00007 1.98034 A7 1.85941 0.00000 0.00005 -0.00002 0.00002 1.85943 A8 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A9 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A10 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A11 1.90996 0.00000 0.00006 0.00000 0.00006 1.91002 A12 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A13 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A14 1.90283 -0.00001 -0.00008 -0.00007 -0.00016 1.90267 A15 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A16 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A17 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A18 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A19 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A20 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A21 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A22 2.18047 0.00000 0.00003 0.00000 0.00002 2.18050 A23 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A24 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 D1 0.00726 0.00000 -0.00019 0.00008 -0.00011 0.00714 D2 3.13487 0.00000 -0.00005 -0.00009 -0.00014 3.13472 D3 -3.13827 0.00000 -0.00016 0.00020 0.00004 -3.13823 D4 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D5 1.14057 0.00000 0.00056 -0.00001 0.00055 1.14112 D6 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D7 -0.96884 0.00001 0.00067 0.00001 0.00067 -0.96817 D8 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D9 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D10 -2.98628 0.00000 0.00056 -0.00001 0.00055 -2.98573 D11 -3.01698 0.00000 0.00052 -0.00002 0.00050 -3.01648 D12 -0.99321 0.00001 0.00062 0.00002 0.00064 -0.99256 D13 1.15680 0.00001 0.00063 -0.00001 0.00062 1.15743 D14 2.12995 0.00000 0.00118 0.00036 0.00154 2.13149 D15 -0.99808 0.00001 0.00103 0.00053 0.00156 -0.99651 D16 -2.03942 0.00000 0.00119 0.00034 0.00153 -2.03789 D17 1.11574 0.00001 0.00105 0.00051 0.00156 1.11729 D18 -0.00492 0.00000 0.00120 0.00029 0.00150 -0.00342 D19 -3.13295 0.00000 0.00106 0.00046 0.00152 -3.13143 D20 -2.08339 0.00000 -0.00119 0.00004 -0.00114 -2.08453 D21 1.05283 0.00000 -0.00103 -0.00008 -0.00112 1.05172 D22 2.10228 -0.00001 -0.00115 -0.00005 -0.00120 2.10108 D23 -1.04469 -0.00001 -0.00100 -0.00017 -0.00117 -1.04586 D24 0.06185 0.00000 -0.00115 0.00003 -0.00112 0.06073 D25 -3.08512 0.00000 -0.00099 -0.00010 -0.00109 -3.08621 D26 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D27 -3.13882 0.00000 0.00017 -0.00014 0.00004 -3.13878 D28 -3.13899 0.00000 0.00006 0.00008 0.00014 -3.13885 D29 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003922 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.510213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590754 -0.676245 0.166924 2 1 0 -3.190008 0.076307 0.676632 3 1 0 -3.029964 -1.666683 0.079712 4 6 0 -0.709577 0.946353 -0.242580 5 6 0 0.667726 0.900983 0.467263 6 1 0 -0.562460 1.348552 -1.257194 7 1 0 -1.361780 1.655069 0.282755 8 1 0 1.015863 1.936940 0.593516 9 1 0 0.546363 0.480067 1.472938 10 6 0 1.708335 0.123132 -0.292219 11 6 0 2.341035 -0.963233 0.153408 12 1 0 1.942403 0.498674 -1.290860 13 1 0 2.139720 -1.375987 1.140054 14 1 0 3.086810 -1.479106 -0.445772 15 6 0 -1.384324 -0.395557 -0.327285 16 1 0 -0.816586 -1.182521 -0.824603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088688 0.000000 3 H 1.086959 1.849309 0.000000 4 C 2.517805 2.784684 3.509419 0.000000 5 C 3.632567 3.950447 4.518409 1.550129 0.000000 6 H 3.200295 3.501756 4.119167 1.101295 2.165048 7 H 2.637957 2.447456 3.722647 1.097098 2.172921 8 H 4.474193 4.599805 5.442317 2.158116 1.100157 9 H 3.589462 3.841561 4.397696 2.176652 1.096942 10 C 4.396815 4.993458 5.078706 2.554693 1.504902 11 C 4.940151 5.652154 5.417371 3.620713 2.524632 12 H 4.904598 5.512809 5.593896 2.886574 2.208540 13 H 4.879959 5.543457 5.285306 3.927267 2.793564 14 H 5.766690 6.563349 6.142170 4.509623 3.514317 15 C 1.333605 2.119198 2.118854 1.504387 2.554062 16 H 2.094544 3.077578 2.439517 2.209594 2.865849 6 7 8 9 10 6 H 0.000000 7 H 1.761905 0.000000 8 H 2.502486 2.414376 0.000000 9 H 3.072032 2.537356 1.765303 0.000000 10 C 2.754876 3.478941 2.133996 2.143212 0.000000 11 C 3.970445 4.536857 3.218816 2.654264 1.333822 12 H 2.645329 3.838117 2.545183 3.096426 1.092293 13 H 4.524565 4.709858 3.540797 2.468710 2.117748 14 H 4.687348 5.490333 4.127749 3.738138 2.119184 15 C 2.140585 2.139561 3.471212 2.781200 3.136049 16 H 2.580319 3.094413 3.885868 3.146510 2.891953 11 12 13 14 15 11 C 0.000000 12 H 2.093320 0.000000 13 H 1.088285 3.076139 0.000000 14 H 1.086887 2.436279 1.849989 0.000000 15 C 3.798897 3.577043 3.941219 4.602082 0.000000 16 H 3.312879 3.264328 3.554863 3.932935 1.090396 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 -2.586390 -0.683416 0.184626 2 1 0 -3.185810 0.069208 0.694033 3 1 0 -3.022189 -1.675956 0.104479 4 6 0 -0.713825 0.944522 -0.242760 5 6 0 0.667476 0.907869 0.459782 6 1 0 -0.573788 1.342478 -1.260046 7 1 0 -1.365936 1.653179 0.282769 8 1 0 1.012237 1.945758 0.579251 9 1 0 0.553218 0.491253 1.468077 10 6 0 1.706985 0.130479 -0.301674 11 6 0 2.346338 -0.951296 0.145621 12 1 0 1.934162 0.502192 -1.303335 13 1 0 2.151994 -1.360150 1.135284 14 1 0 3.090864 -1.467100 -0.455170 15 6 0 -1.383766 -0.400386 -0.317461 16 1 0 -0.815660 -1.187486 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057718 1.8562645 1.6103301 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 215.6792842356 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) 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=19758770. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles Convg = 0.5338D-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 0.000007666 -0.000001417 -0.000000036 2 1 -0.000000320 0.000002590 0.000003935 3 1 -0.000003020 0.000001811 0.000003841 4 6 0.000000754 -0.000005990 -0.000001751 5 6 -0.000000080 -0.000005323 -0.000006150 6 1 -0.000000151 0.000003794 -0.000002099 7 1 0.000001497 0.000002438 0.000001320 8 1 0.000000422 0.000002876 -0.000001909 9 1 0.000000492 0.000002086 0.000001952 10 6 -0.000003018 -0.000007639 0.000006224 11 6 -0.000001442 0.000003229 -0.000012867 12 1 -0.000000191 0.000002534 -0.000004716 13 1 0.000000494 0.000000671 0.000001112 14 1 -0.000000378 -0.000001362 -0.000000342 15 6 -0.000002935 0.000000155 0.000010657 16 1 0.000000211 -0.000000452 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012867 RMS 0.000003833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005695 RMS 0.000002118 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.63D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.03D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00255 0.00325 0.00644 0.01701 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03240 0.03977 Eigenvalues --- 0.04291 0.05052 0.05396 0.09450 0.09542 Eigenvalues --- 0.12600 0.13023 0.14652 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16095 0.21339 0.21972 Eigenvalues --- 0.21976 0.22211 0.28146 0.31054 0.31471 Eigenvalues --- 0.35063 0.35216 0.35511 0.35604 0.36390 Eigenvalues --- 0.36640 0.36664 0.36759 0.36797 0.37844 Eigenvalues --- 0.62863 0.68723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97220 0.06595 -0.06202 0.02207 0.00180 Iteration 1 RMS(Cart)= 0.00013261 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R2 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R3 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R4 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R5 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R6 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R7 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R8 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R9 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R10 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R11 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R12 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R13 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R14 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R15 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 A1 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A2 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A3 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A4 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A5 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A6 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A7 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A8 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A9 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A10 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A11 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A12 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A13 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A14 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A15 1.91862 0.00000 0.00001 0.00001 0.00003 1.91865 A16 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A17 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A18 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A19 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A20 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A21 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A22 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A23 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A24 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 D1 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D2 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 D3 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D4 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D5 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D6 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D7 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D8 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D9 1.14746 0.00000 0.00011 0.00000 0.00011 1.14757 D10 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D11 -3.01648 0.00000 0.00011 0.00002 0.00013 -3.01635 D12 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D13 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D14 2.13149 0.00000 0.00000 0.00015 0.00015 2.13165 D15 -0.99651 0.00000 -0.00001 0.00010 0.00009 -0.99642 D16 -2.03789 0.00000 0.00000 0.00016 0.00016 -2.03773 D17 1.11729 0.00000 0.00000 0.00010 0.00010 1.11739 D18 -0.00342 0.00000 0.00002 0.00015 0.00017 -0.00325 D19 -3.13143 0.00000 0.00001 0.00010 0.00011 -3.13132 D20 -2.08453 0.00000 -0.00002 0.00005 0.00004 -2.08450 D21 1.05172 0.00000 -0.00001 0.00009 0.00008 1.05179 D22 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D23 -1.04586 0.00000 0.00001 0.00008 0.00010 -1.04576 D24 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D25 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D26 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D27 -3.13878 0.00000 0.00001 0.00004 0.00005 -3.13873 D28 -3.13885 0.00000 0.00000 -0.00005 -0.00005 -3.13890 D29 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.495895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5501 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1013 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0971 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5044 -DE/DX = 0.0 ! ! R8 R(5,8) 1.1002 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5049 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3338 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0869 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4242 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.7327 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8427 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.2932 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.1374 -DE/DX = 0.0 ! ! A6 A(5,4,15) 113.4651 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.5377 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.4998 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.6667 -DE/DX = 0.0 ! ! A10 A(4,5,8) 107.8275 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.436 -DE/DX = 0.0 ! ! A12 A(4,5,10) 113.4789 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.9254 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.0151 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.9287 -DE/DX = 0.0 ! ! A16 A(5,10,11) 125.4772 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.5864 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.9358 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.6046 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.862 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.5327 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.9334 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.218 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.8442 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.4092 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.6064 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.8076 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.6104 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 65.3812 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -178.6573 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -55.4719 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -50.2167 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 65.7448 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -171.0698 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -172.8313 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -56.8698 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 66.3156 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 122.1256 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -57.0959 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -116.7623 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 64.0162 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -0.196 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -179.4175 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -119.435 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 60.2588 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 120.383 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -59.9232 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 3.4795 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -176.8267 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.1583 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.8391 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -179.8428 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.4764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590754 -0.676245 0.166924 2 1 0 -3.190008 0.076307 0.676632 3 1 0 -3.029964 -1.666683 0.079712 4 6 0 -0.709577 0.946353 -0.242580 5 6 0 0.667726 0.900983 0.467263 6 1 0 -0.562460 1.348552 -1.257194 7 1 0 -1.361780 1.655069 0.282755 8 1 0 1.015863 1.936940 0.593516 9 1 0 0.546363 0.480067 1.472938 10 6 0 1.708335 0.123132 -0.292219 11 6 0 2.341035 -0.963233 0.153408 12 1 0 1.942403 0.498674 -1.290860 13 1 0 2.139720 -1.375987 1.140054 14 1 0 3.086810 -1.479106 -0.445772 15 6 0 -1.384324 -0.395557 -0.327285 16 1 0 -0.816586 -1.182521 -0.824603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088688 0.000000 3 H 1.086959 1.849309 0.000000 4 C 2.517805 2.784684 3.509419 0.000000 5 C 3.632567 3.950447 4.518409 1.550129 0.000000 6 H 3.200295 3.501756 4.119167 1.101295 2.165048 7 H 2.637957 2.447456 3.722647 1.097098 2.172921 8 H 4.474193 4.599805 5.442317 2.158116 1.100157 9 H 3.589462 3.841561 4.397696 2.176652 1.096942 10 C 4.396815 4.993458 5.078706 2.554693 1.504902 11 C 4.940151 5.652154 5.417371 3.620713 2.524632 12 H 4.904598 5.512809 5.593896 2.886574 2.208540 13 H 4.879959 5.543457 5.285306 3.927267 2.793564 14 H 5.766690 6.563349 6.142170 4.509623 3.514317 15 C 1.333605 2.119198 2.118854 1.504387 2.554062 16 H 2.094544 3.077578 2.439517 2.209594 2.865849 6 7 8 9 10 6 H 0.000000 7 H 1.761905 0.000000 8 H 2.502486 2.414376 0.000000 9 H 3.072032 2.537356 1.765303 0.000000 10 C 2.754876 3.478941 2.133996 2.143212 0.000000 11 C 3.970445 4.536857 3.218816 2.654264 1.333822 12 H 2.645329 3.838117 2.545183 3.096426 1.092293 13 H 4.524565 4.709858 3.540797 2.468710 2.117748 14 H 4.687348 5.490333 4.127749 3.738138 2.119184 15 C 2.140585 2.139561 3.471212 2.781200 3.136049 16 H 2.580319 3.094413 3.885868 3.146510 2.891953 11 12 13 14 15 11 C 0.000000 12 H 2.093320 0.000000 13 H 1.088285 3.076139 0.000000 14 H 1.086887 2.436279 1.849989 0.000000 15 C 3.798897 3.577043 3.941219 4.602082 0.000000 16 H 3.312879 3.264328 3.554863 3.932935 1.090396 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 -2.586390 -0.683416 0.184626 2 1 0 -3.185810 0.069208 0.694033 3 1 0 -3.022189 -1.675956 0.104479 4 6 0 -0.713825 0.944522 -0.242760 5 6 0 0.667476 0.907869 0.459782 6 1 0 -0.573788 1.342478 -1.260046 7 1 0 -1.365936 1.653179 0.282769 8 1 0 1.012237 1.945758 0.579251 9 1 0 0.553218 0.491253 1.468077 10 6 0 1.706985 0.130479 -0.301674 11 6 0 2.346338 -0.951296 0.145621 12 1 0 1.934162 0.502192 -1.303335 13 1 0 2.151994 -1.360150 1.135284 14 1 0 3.090864 -1.467100 -0.455170 15 6 0 -1.383766 -0.400386 -0.317461 16 1 0 -0.815660 -1.187486 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057718 1.8562645 1.6103301 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51558 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36191 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009172 0.367732 0.366551 -0.034875 -0.000981 0.000224 2 H 0.367732 0.577877 -0.044167 -0.012368 0.000134 0.000193 3 H 0.366551 -0.044167 0.569431 0.005046 -0.000119 -0.000217 4 C -0.034875 -0.012368 0.005046 5.066794 0.344350 0.365010 5 C -0.000981 0.000134 -0.000119 0.344350 5.052026 -0.045820 6 H 0.000224 0.000193 -0.000217 0.365010 -0.045820 0.606817 7 H -0.006152 0.007215 0.000048 0.363186 -0.029086 -0.034637 8 H -0.000035 -0.000015 0.000003 -0.037634 0.359605 -0.002237 9 H 0.001506 0.000049 -0.000046 -0.036372 0.365763 0.005776 10 C 0.000197 0.000009 0.000002 -0.046794 0.402617 -0.005499 11 C 0.000122 -0.000001 0.000002 -0.001487 -0.035079 0.000216 12 H -0.000007 0.000000 0.000000 -0.001344 -0.058211 0.004442 13 H -0.000009 0.000000 0.000000 0.000224 -0.012320 0.000022 14 H 0.000001 0.000000 0.000000 -0.000124 0.005031 0.000004 15 C 0.685401 -0.034917 -0.026045 0.395991 -0.046181 -0.036259 16 H -0.045464 0.005910 -0.007781 -0.058080 -0.003506 -0.001114 7 8 9 10 11 12 1 C -0.006152 -0.000035 0.001506 0.000197 0.000122 -0.000007 2 H 0.007215 -0.000015 0.000049 0.000009 -0.000001 0.000000 3 H 0.000048 0.000003 -0.000046 0.000002 0.000002 0.000000 4 C 0.363186 -0.037634 -0.036372 -0.046794 -0.001487 -0.001344 5 C -0.029086 0.359605 0.365763 0.402617 -0.035079 -0.058211 6 H -0.034637 -0.002237 0.005776 -0.005499 0.000216 0.004442 7 H 0.596557 -0.003733 -0.002256 0.004308 -0.000091 -0.000071 8 H -0.003733 0.604318 -0.033752 -0.034318 0.000964 -0.002071 9 H -0.002256 -0.033752 0.589717 -0.039244 -0.006400 0.005396 10 C 0.004308 -0.034318 -0.039244 4.767295 0.684269 0.366366 11 C -0.000091 0.000964 -0.006400 0.684269 5.007558 -0.047392 12 H -0.000071 -0.002071 0.005396 0.366366 -0.047392 0.612346 13 H -0.000008 0.000149 0.006851 -0.034785 0.369255 0.006123 14 H 0.000003 -0.000211 0.000060 -0.024837 0.364646 -0.008274 15 C -0.039719 0.005399 -0.002275 -0.003544 0.000576 -0.000439 16 H 0.005396 0.000061 0.000036 0.008092 0.002269 0.000132 13 14 15 16 1 C -0.000009 0.000001 0.685401 -0.045464 2 H 0.000000 0.000000 -0.034917 0.005910 3 H 0.000000 0.000000 -0.026045 -0.007781 4 C 0.000224 -0.000124 0.395991 -0.058080 5 C -0.012320 0.005031 -0.046181 -0.003506 6 H 0.000022 0.000004 -0.036259 -0.001114 7 H -0.000008 0.000003 -0.039719 0.005396 8 H 0.000149 -0.000211 0.005399 0.000061 9 H 0.006851 0.000060 -0.002275 0.000036 10 C -0.034785 -0.024837 -0.003544 0.008092 11 C 0.369255 0.364646 0.000576 0.002269 12 H 0.006123 -0.008274 -0.000439 0.000132 13 H 0.570651 -0.043572 0.000022 0.000054 14 H -0.043572 0.568992 -0.000029 0.000036 15 C 0.000022 -0.000029 4.771146 0.366789 16 H 0.000054 0.000036 0.366789 0.593643 Mulliken atomic charges: 1 1 C -0.343382 2 H 0.132350 3 H 0.137291 4 C -0.311522 5 C -0.298223 6 H 0.143079 7 H 0.139041 8 H 0.143505 9 H 0.145189 10 C -0.044134 11 C -0.339426 12 H 0.123005 13 H 0.137343 14 H 0.138275 15 C -0.035918 16 H 0.133529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073742 4 C -0.029403 5 C -0.009529 10 C 0.078871 11 C -0.063808 15 C 0.097611 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0826 YYYY= -212.0990 ZZZZ= -92.1653 XXXY= -9.6281 XXXZ= -24.4499 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7127 XXZZ= -148.1178 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792842356D+02 E-N=-9.733603074479D+02 KE= 2.322205847502D+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 3 6-31G optimisation||0,1| C,-2.5907540468,-0.676245067,0.1669237037|H,-3.1900075725,0.0763074939 ,0.6766319369|H,-3.029964168,-1.6666831165,0.0797120143|C,-0.709577406 7,0.9463527534,-0.2425799519|C,0.6677263105,0.9009827959,0.4672630644| H,-0.5624603959,1.3485518451,-1.2571944483|H,-1.3617801408,1.655068616 4,0.2827550129|H,1.0158631099,1.9369400617,0.5935158638|H,0.5463632877 ,0.4800665713,1.4729380797|C,1.7083349321,0.1231323986,-0.2922185276|C ,2.3410350827,-0.96323257,0.1534080976|H,1.9424031272,0.4986744137,-1. 2908601292|H,2.1397196043,-1.375986803,1.1400535785|H,3.0868101403,-1. 4791064546,-0.4457724645|C,-1.3843237513,-0.3955567971,-0.3272854643|H ,-0.8165861128,-1.1825211418,-0.8246033661||Version=EM64W-G09RevC.01|S tate=1-A|HF=-234.6113293|RMSD=5.338e-009|RMSF=3.833e-006|Dipole=0.0602 236,0.1406316,-0.0293231|Quadrupole=-0.8246694,0.8798918,-0.0552224,-0 .489451,-1.2003497,-0.0288071|PG=C01 [X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:50:05 2013.