Entering Link 1 = C:\G09W\l1.exe PID= 4612. 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 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\DA\KM_DA2_R1.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.39344 -1.16393 0. C -0.99828 -1.16393 0. C -2.39322 1.25225 -0.00168 C -3.09082 0.04404 -0.00068 H -2.9432 -2.11625 0.00045 H -0.44877 -2.11645 0.00132 H -2.94335 2.20453 -0.00263 H -4.19043 0.04422 -0.00086 C -0.30074 0.04382 0. H 0.31777 0.04296 -0.87312 H 0.31627 0.044 0.87418 C -0.9984 1.25233 -0.0012 H -0.68938 1.78673 -0.87517 H -0.69006 1.78816 0.87213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,9) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,12) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,12) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(2,9,10) 106.7627 estimate D2E/DX2 ! ! A14 A(2,9,11) 106.7711 estimate D2E/DX2 ! ! A15 A(2,9,12) 119.9942 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7977 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7892 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.994 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7712 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.7669 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7893 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7936 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -121.5469 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 121.429 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0568 estimate D2E/DX2 ! ! D12 D(6,2,9,10) 58.5323 estimate D2E/DX2 ! ! D13 D(6,2,9,11) -58.4919 estimate D2E/DX2 ! ! D14 D(6,2,9,12) -179.9777 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(12,3,4,8) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,12,9) 0.0131 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 121.4989 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -121.4748 estimate D2E/DX2 ! ! D22 D(7,3,12,9) -179.9995 estimate D2E/DX2 ! ! D23 D(7,3,12,13) -58.5137 estimate D2E/DX2 ! ! D24 D(7,3,12,14) 58.5125 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0341 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -121.4428 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 121.5089 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 121.5069 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.03 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0183 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -121.4428 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.0802 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393443 -1.163934 0.000000 2 6 0 -0.998283 -1.163934 0.000000 3 6 0 -2.393224 1.252248 -0.001678 4 6 0 -3.090825 0.044042 -0.000682 5 1 0 -2.943202 -2.116251 0.000450 6 1 0 -0.448775 -2.116447 0.001315 7 1 0 -2.943346 2.204529 -0.002631 8 1 0 -4.190429 0.044225 -0.000862 9 6 0 -0.300745 0.043817 0.000000 10 1 0 0.317770 0.042961 -0.873120 11 1 0 0.316269 0.044002 0.874182 12 6 0 -0.998399 1.252326 -0.001199 13 1 0 -0.689379 1.786726 -0.875169 14 1 0 -0.690057 1.788158 0.872133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.416205 1.394712 2.416356 2.790080 3.412986 10 H 3.093479 1.987695 3.093748 3.518475 4.007401 11 H 3.092870 1.987800 3.093273 3.517624 4.006776 12 C 2.790065 2.416260 1.394825 2.416236 3.889675 13 H 3.517975 3.093176 1.987898 3.093318 4.591259 14 H 3.518094 3.093617 1.987844 3.093127 4.591395 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 2.165330 3.413506 3.889684 0.000000 10 H 2.452605 4.008117 4.591807 1.070000 0.000000 11 H 2.452494 4.007713 4.590864 1.070000 1.747303 12 C 3.413316 2.165528 3.412999 1.395427 1.988746 13 H 4.007603 2.452803 4.007252 1.988641 2.013721 14 H 4.007803 2.452731 4.006997 1.988695 2.665959 11 12 13 14 11 H 0.000000 12 C 1.988640 0.000000 13 H 2.666204 1.070000 0.000000 14 H 2.013648 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267888 0.698320 -0.000027 2 6 0 0.059122 1.394994 -0.000375 3 6 0 0.061176 -1.394951 -0.000176 4 6 0 1.268896 -0.696508 0.000229 5 1 0 2.219739 1.248885 -0.000043 6 1 0 0.058666 2.494649 0.000200 7 1 0 0.062279 -2.494711 -0.000390 8 1 0 2.221502 -1.245755 0.000323 9 6 0 -1.148317 0.696915 0.000215 10 1 0 -1.683858 1.005925 -0.873059 11 1 0 -1.682902 1.005449 0.874243 12 6 0 -1.147339 -0.698512 -0.000045 13 1 0 -1.682014 -1.007795 -0.873753 14 1 0 -1.681967 -1.008198 0.873549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4398438 5.3366836 2.7852495 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0748265747 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.361964542 A.U. after 14 cycles Convg = 0.3235D-08 -V/T = 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17664 -10.17663 -10.17355 -10.17302 -10.16213 Alpha occ. eigenvalues -- -10.16160 -0.86179 -0.75557 -0.74458 -0.60710 Alpha occ. eigenvalues -- -0.59885 -0.50779 -0.49390 -0.45474 -0.43513 Alpha occ. eigenvalues -- -0.40264 -0.39310 -0.36950 -0.32766 -0.31584 Alpha occ. eigenvalues -- -0.30001 -0.17743 Alpha virt. eigenvalues -- -0.02742 0.08221 0.11111 0.12405 0.12519 Alpha virt. eigenvalues -- 0.14744 0.17924 0.18591 0.20509 0.24584 Alpha virt. eigenvalues -- 0.27438 0.27911 0.32634 0.32783 0.47111 Alpha virt. eigenvalues -- 0.48848 0.53258 0.53730 0.57344 0.59999 Alpha virt. eigenvalues -- 0.61781 0.62207 0.62630 0.64298 0.65428 Alpha virt. eigenvalues -- 0.66872 0.67791 0.71904 0.75196 0.82304 Alpha virt. eigenvalues -- 0.83997 0.85009 0.85181 0.86725 0.88678 Alpha virt. eigenvalues -- 0.92145 0.94389 0.95262 0.96309 0.96989 Alpha virt. eigenvalues -- 1.01112 1.05124 1.15874 1.18422 1.23994 Alpha virt. eigenvalues -- 1.25182 1.36084 1.46372 1.49532 1.50133 Alpha virt. eigenvalues -- 1.51320 1.66696 1.79838 1.86308 1.90790 Alpha virt. eigenvalues -- 1.90978 1.93928 2.00696 2.04516 2.06709 Alpha virt. eigenvalues -- 2.07314 2.21609 2.23458 2.24369 2.27947 Alpha virt. eigenvalues -- 2.28776 2.31157 2.42487 2.51691 2.53929 Alpha virt. eigenvalues -- 2.64497 2.66680 2.69417 2.73264 2.73445 Alpha virt. eigenvalues -- 2.76313 3.03215 3.33617 4.10754 4.16579 Alpha virt. eigenvalues -- 4.25019 4.36038 4.42151 4.72026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858122 0.660649 -0.031976 0.435014 0.361860 -0.035219 2 C 0.660649 4.923530 -0.036412 -0.031966 -0.047599 0.363152 3 C -0.031976 -0.036412 4.923557 0.660650 0.006294 0.000093 4 C 0.435014 -0.031966 0.660650 4.858099 -0.051902 0.005576 5 H 0.361860 -0.047599 0.006294 -0.051902 0.622107 -0.007086 6 H -0.035219 0.363152 0.000093 0.005576 -0.007086 0.606871 7 H 0.005574 0.000093 0.363139 -0.035214 -0.000145 0.000009 8 H -0.051900 0.006294 -0.047603 0.361858 -0.007144 -0.000145 9 C -0.030858 0.393201 -0.034587 -0.042249 0.007717 -0.056687 10 H -0.002402 -0.042339 0.003459 0.002480 -0.000256 -0.001998 11 H -0.002426 -0.042341 0.003461 0.002482 -0.000256 -0.002004 12 C -0.042250 -0.034587 0.393188 -0.030859 -0.000172 0.006811 13 H 0.002485 0.003449 -0.042315 -0.002413 0.000029 -0.000272 14 H 0.002478 0.003470 -0.042348 -0.002413 0.000029 -0.000272 7 8 9 10 11 12 1 C 0.005574 -0.051900 -0.030858 -0.002402 -0.002426 -0.042250 2 C 0.000093 0.006294 0.393201 -0.042339 -0.042341 -0.034587 3 C 0.363139 -0.047603 -0.034587 0.003459 0.003461 0.393188 4 C -0.035214 0.361858 -0.042249 0.002480 0.002482 -0.030859 5 H -0.000145 -0.007144 0.007717 -0.000256 -0.000256 -0.000172 6 H 0.000009 -0.000145 -0.056687 -0.001998 -0.002004 0.006811 7 H 0.606868 -0.007086 0.006807 -0.000272 -0.000272 -0.056671 8 H -0.007086 0.622112 -0.000172 0.000029 0.000029 0.007716 9 C 0.006807 -0.000172 5.032867 0.374338 0.374372 0.355897 10 H -0.000272 0.000029 0.374338 0.613164 -0.035673 -0.043223 11 H -0.000272 0.000029 0.374372 -0.035673 0.613145 -0.043253 12 C -0.056671 0.007716 0.355897 -0.043223 -0.043253 5.032862 13 H -0.001997 -0.000256 -0.043234 -0.027365 0.007974 0.374310 14 H -0.002001 -0.000256 -0.043241 0.007958 -0.027368 0.374399 13 14 1 C 0.002485 0.002478 2 C 0.003449 0.003470 3 C -0.042315 -0.042348 4 C -0.002413 -0.002413 5 H 0.000029 0.000029 6 H -0.000272 -0.000272 7 H -0.001997 -0.002001 8 H -0.000256 -0.000256 9 C -0.043234 -0.043241 10 H -0.027365 0.007958 11 H 0.007974 -0.027368 12 C 0.374310 0.374399 13 H 0.613180 -0.035671 14 H -0.035671 0.613114 Mulliken atomic charges: 1 1 C -0.129152 2 C -0.118593 3 C -0.118601 4 C -0.129143 5 H 0.116524 6 H 0.121171 7 H 0.121165 8 H 0.116523 9 C -0.294170 10 H 0.152100 11 H 0.152129 12 C -0.294170 13 H 0.152096 14 H 0.152121 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012628 2 C 0.002578 3 C 0.002564 4 C -0.012620 9 C 0.010059 12 C 0.010047 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 487.2404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7774 Y= -0.0003 Z= 0.0007 Tot= 0.7774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6298 YY= -34.9618 ZZ= -37.9537 XY= -0.0001 XZ= 0.0004 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2187 YY= 0.8866 ZZ= -2.1053 XY= -0.0001 XZ= 0.0004 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5040 YYY= 0.0003 ZZZ= 0.0026 XYY= -0.0638 XXY= 0.0031 XXZ= 0.0009 XZZ= -4.6070 YZZ= -0.0026 YYZ= 0.0015 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3161 YYYY= -284.9615 ZZZZ= -51.8311 XXXY= 0.0052 XXXZ= 0.0033 YYYX= -0.0125 YYYZ= 0.0087 ZZZX= -0.0012 ZZZY= 0.0026 XXYY= -101.5066 XXZZ= -60.1689 YYZZ= -63.3819 XXYZ= -0.0034 YYXZ= 0.0007 ZZXY= 0.0030 N-N= 2.250748265747D+02 E-N=-9.904429822169D+02 KE= 2.318771638842D+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 0.064017360 -0.054031316 0.000026203 2 6 -0.096308308 -0.077105340 0.000096427 3 6 -0.114835775 -0.044782110 0.000038853 4 6 -0.014788060 0.082462756 -0.000100446 5 1 0.004483232 0.006625380 -0.000001139 6 1 -0.004001130 0.007085485 -0.000046915 7 1 0.004170549 -0.007067326 0.000013637 8 1 0.007974292 0.000558835 -0.000000171 9 6 0.076333989 -0.037413769 0.000066339 10 1 0.025838902 -0.005878021 -0.010006972 11 1 0.025812772 -0.005904761 0.010066882 12 6 0.005691853 0.084828299 -0.000107568 13 1 0.007803124 0.025306659 -0.010057872 14 1 0.007807201 0.025315230 0.010012742 ------------------------------------------------------------------- Cartesian Forces: Max 0.114835775 RMS 0.038537367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134893009 RMS 0.025800765 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04424 0.04674 0.06617 Eigenvalues --- 0.06826 0.10961 0.10965 0.11004 0.13218 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22187 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42169 0.42239 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-9.19159878D-02 EMin= 2.15138221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.05813136 RMS(Int)= 0.00082280 Iteration 2 RMS(Cart)= 0.00101416 RMS(Int)= 0.00029482 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00029482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03976 0.00000 -0.05367 -0.05389 2.58258 R2 2.63584 0.05749 0.00000 0.06630 0.06587 2.70172 R3 2.07796 -0.00798 0.00000 -0.01311 -0.01311 2.06485 R4 2.07805 -0.00814 0.00000 -0.01337 -0.01337 2.06468 R5 2.63562 0.08885 0.00000 0.11575 0.11595 2.75157 R6 2.63643 -0.03974 0.00000 -0.05365 -0.05386 2.58256 R7 2.07825 -0.00821 0.00000 -0.01349 -0.01349 2.06476 R8 2.63584 0.08874 0.00000 0.11565 0.11585 2.75169 R9 2.07795 -0.00797 0.00000 -0.01310 -0.01310 2.06485 R10 2.02201 0.02311 0.00000 0.03510 0.03510 2.05711 R11 2.02201 0.02311 0.00000 0.03511 0.03511 2.05711 R12 2.63697 0.13489 0.00000 0.17770 0.17812 2.81510 R13 2.02201 0.02311 0.00000 0.03510 0.03510 2.05711 R14 2.02201 0.02310 0.00000 0.03509 0.03509 2.05710 A1 2.09437 0.01628 0.00000 0.01741 0.01662 2.11099 A2 2.09435 -0.00873 0.00000 -0.01036 -0.00997 2.08438 A3 2.09447 -0.00755 0.00000 -0.00705 -0.00665 2.08782 A4 2.09406 -0.00618 0.00000 -0.01311 -0.01303 2.08103 A5 2.09455 0.01253 0.00000 0.02666 0.02649 2.12104 A6 2.09458 -0.00634 0.00000 -0.01355 -0.01346 2.08112 A7 2.09411 -0.00620 0.00000 -0.01312 -0.01304 2.08107 A8 2.09448 0.01255 0.00000 0.02669 0.02652 2.12100 A9 2.09459 -0.00635 0.00000 -0.01357 -0.01348 2.08111 A10 2.09440 0.01628 0.00000 0.01741 0.01662 2.11101 A11 2.09453 -0.00756 0.00000 -0.00707 -0.00668 2.08786 A12 2.09426 -0.00872 0.00000 -0.01033 -0.00994 2.08432 A13 1.86336 0.00584 0.00000 0.00486 0.00513 1.86849 A14 1.86351 0.00580 0.00000 0.00473 0.00501 1.86852 A15 2.09429 -0.02882 0.00000 -0.04407 -0.04312 2.05118 A16 1.91063 -0.01292 0.00000 -0.04212 -0.04259 1.86805 A17 1.86397 0.01472 0.00000 0.03613 0.03588 1.89985 A18 1.86382 0.01475 0.00000 0.03622 0.03597 1.89980 A19 2.09429 -0.02882 0.00000 -0.04409 -0.04313 2.05116 A20 1.86351 0.00581 0.00000 0.00476 0.00504 1.86855 A21 1.86343 0.00582 0.00000 0.00480 0.00507 1.86850 A22 1.86382 0.01476 0.00000 0.03624 0.03599 1.89981 A23 1.86390 0.01473 0.00000 0.03616 0.03591 1.89981 A24 1.91063 -0.01292 0.00000 -0.04212 -0.04259 1.86805 D1 3.14078 0.00003 0.00000 0.00012 0.00012 3.14090 D2 0.00056 0.00001 0.00000 -0.00002 -0.00002 0.00054 D3 -0.00091 0.00002 0.00000 0.00010 0.00010 -0.00081 D4 -3.14112 0.00000 0.00000 -0.00004 -0.00005 -3.14117 D5 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D7 -3.14124 0.00001 0.00000 0.00000 0.00000 -3.14124 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00006 D9 -2.12139 -0.00458 0.00000 -0.02188 -0.02200 -2.14340 D10 2.11934 0.00461 0.00000 0.02202 0.02214 2.14148 D11 -0.00099 0.00001 0.00000 0.00006 0.00006 -0.00093 D12 1.02158 -0.00460 0.00000 -0.02203 -0.02215 0.99943 D13 -1.02088 0.00458 0.00000 0.02188 0.02200 -0.99888 D14 -3.14120 -0.00001 0.00000 -0.00008 -0.00008 -3.14129 D15 3.14116 0.00000 0.00000 0.00003 0.00004 3.14119 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -0.00066 0.00001 0.00000 0.00008 0.00008 -0.00057 D18 3.14138 0.00001 0.00000 0.00005 0.00005 3.14143 D19 0.00023 -0.00002 0.00000 -0.00008 -0.00008 0.00015 D20 2.12056 0.00459 0.00000 0.02191 0.02203 2.14259 D21 -2.12014 -0.00460 0.00000 -0.02201 -0.02213 -2.14226 D22 -3.14158 -0.00001 0.00000 -0.00004 -0.00003 3.14157 D23 -1.02126 0.00460 0.00000 0.02196 0.02208 -0.99917 D24 1.02124 -0.00460 0.00000 -0.02196 -0.02208 0.99916 D25 0.00060 -0.00001 0.00000 -0.00001 -0.00001 0.00058 D26 -2.11958 -0.00020 0.00000 -0.00651 -0.00626 -2.12583 D27 2.12073 0.00018 0.00000 0.00645 0.00620 2.12694 D28 2.12070 0.00020 0.00000 0.00652 0.00627 2.12697 D29 0.00052 0.00001 0.00000 0.00003 0.00003 0.00055 D30 -2.04235 0.00040 0.00000 0.01299 0.01249 -2.02986 D31 -2.11958 -0.00019 0.00000 -0.00646 -0.00621 -2.12579 D32 2.04344 -0.00039 0.00000 -0.01295 -0.01245 2.03098 D33 0.00056 0.00000 0.00000 0.00001 0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.134893 0.000450 NO RMS Force 0.025801 0.000300 NO Maximum Displacement 0.191898 0.001800 NO RMS Displacement 0.057985 0.001200 NO Predicted change in Energy=-4.626906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391656 -1.183027 0.000023 2 6 0 -1.025203 -1.205751 0.000077 3 6 0 -2.442851 1.249851 -0.001671 4 6 0 -3.106453 0.055146 -0.000721 5 1 0 -2.944238 -2.125675 0.000447 6 1 0 -0.507533 -2.167907 0.001316 7 1 0 -3.017206 2.179334 -0.002605 8 1 0 -4.199100 0.048042 -0.000920 9 6 0 -0.243303 0.022570 0.000058 10 1 0 0.403865 -0.010901 -0.874614 11 1 0 0.402392 -0.009907 0.875856 12 6 0 -0.988079 1.312714 -0.001255 13 1 0 -0.693044 1.888274 -0.876860 14 1 0 -0.693655 1.889702 0.873607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366643 0.000000 3 C 2.433417 2.835438 0.000000 4 C 1.429687 2.433406 1.366634 0.000000 5 H 1.092672 2.128134 3.412560 2.186846 0.000000 6 H 2.126009 1.092579 3.927663 3.419994 2.437071 7 H 3.420057 3.927708 1.092623 2.126064 4.305629 8 H 2.186866 3.412568 2.128088 1.092670 2.509925 9 C 2.463511 1.456070 2.518776 2.863335 3.451087 10 H 3.154966 2.057908 3.233468 3.618064 4.055588 11 H 3.154362 2.057926 3.233025 3.617266 4.054965 12 C 2.863346 2.518739 1.456129 2.463531 3.955891 13 H 3.617609 3.233008 2.058000 3.154762 4.685011 14 H 3.617736 3.233389 2.057962 3.154622 4.685166 6 7 8 9 10 6 H 0.000000 7 H 5.019660 0.000000 8 H 4.305590 2.437065 0.000000 9 C 2.206357 3.513713 3.955879 0.000000 10 H 2.500116 4.154667 4.685521 1.088576 0.000000 11 H 2.499950 4.154289 4.684637 1.088577 1.750471 12 C 3.513638 2.206442 3.451094 1.489686 2.110028 13 H 4.154301 2.500153 4.055386 2.110001 2.193189 14 H 4.154482 2.500104 4.055201 2.109997 2.805907 11 12 13 14 11 H 0.000000 12 C 2.109990 0.000000 13 H 2.806258 1.088577 0.000000 14 H 2.193134 1.088570 1.750468 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273150 0.715316 -0.000026 2 6 0 0.100843 1.417745 -0.000352 3 6 0 0.101915 -1.417692 -0.000137 4 6 0 1.273678 -0.714371 0.000220 5 1 0 2.222804 1.255769 -0.000062 6 1 0 0.133161 2.509846 0.000128 7 1 0 0.135024 -2.509813 -0.000317 8 1 0 2.223710 -1.254156 0.000309 9 6 0 -1.190189 0.744413 0.000211 10 1 0 -1.734140 1.096156 -0.874655 11 1 0 -1.733202 1.095771 0.875816 12 6 0 -1.189659 -0.745273 -0.000070 13 1 0 -1.732883 -1.097033 -0.875382 14 1 0 -1.732909 -1.097363 0.875085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1767601 5.1419844 2.6636305 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.5090380286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.405629157 A.U. after 12 cycles Convg = 0.9074D-08 -V/T = 2.0088 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 0.032617388 -0.025620110 0.000009399 2 6 -0.048842344 -0.028105621 0.000077376 3 6 -0.048724978 -0.028212147 0.000037074 4 6 -0.005884449 0.041062876 -0.000066752 5 1 0.000923415 0.003385712 0.000001632 6 1 0.000347597 0.003802761 -0.000037214 7 1 0.003481119 -0.001627013 0.000008646 8 1 0.003391699 -0.000899621 0.000000965 9 6 0.028310549 -0.011136344 0.000009363 10 1 0.010433642 -0.000790878 -0.002551387 11 1 0.010422679 -0.000805501 0.002574937 12 6 0.004482859 0.030084987 -0.000048940 13 1 0.004518562 0.009427849 -0.002571677 14 1 0.004522263 0.009433049 0.002556579 ------------------------------------------------------------------- Cartesian Forces: Max 0.048842344 RMS 0.017011979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043916664 RMS 0.009945497 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.37D-02 DEPred=-4.63D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2125D-01 Trust test= 9.44D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04513 0.04736 0.06561 Eigenvalues --- 0.06859 0.10753 0.10776 0.11045 0.13012 Eigenvalues --- 0.15971 0.16000 0.16000 0.16001 0.21905 Eigenvalues --- 0.22000 0.22057 0.33711 0.33721 0.33726 Eigenvalues --- 0.33728 0.37230 0.37230 0.37230 0.37444 Eigenvalues --- 0.42285 0.42356 0.44375 0.46460 0.46472 Eigenvalues --- 0.50826 RFO step: Lambda=-3.18944564D-03 EMin= 2.15147348D-02 Quartic linear search produced a step of 0.83440. Iteration 1 RMS(Cart)= 0.04796992 RMS(Int)= 0.00088046 Iteration 2 RMS(Cart)= 0.00093402 RMS(Int)= 0.00046625 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00046625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58258 -0.02130 -0.04497 -0.02344 -0.06881 2.51377 R2 2.70172 0.02452 0.05496 0.01075 0.06494 2.76666 R3 2.06485 -0.00339 -0.01094 -0.00263 -0.01357 2.05128 R4 2.06468 -0.00318 -0.01116 -0.00122 -0.01238 2.05229 R5 2.75157 0.03596 0.09675 0.00739 0.10447 2.85604 R6 2.58256 -0.02129 -0.04494 -0.02344 -0.06878 2.51378 R7 2.06476 -0.00321 -0.01126 -0.00125 -0.01251 2.05225 R8 2.75169 0.03592 0.09666 0.00741 0.10440 2.85609 R9 2.06485 -0.00339 -0.01093 -0.00263 -0.01356 2.05129 R10 2.05711 0.00828 0.02929 -0.00129 0.02800 2.08511 R11 2.05711 0.00828 0.02929 -0.00129 0.02800 2.08511 R12 2.81510 0.04392 0.14863 -0.03092 0.11848 2.93358 R13 2.05711 0.00828 0.02929 -0.00129 0.02800 2.08511 R14 2.05710 0.00828 0.02928 -0.00128 0.02800 2.08510 A1 2.11099 0.00459 0.01387 -0.00999 0.00244 2.11343 A2 2.08438 -0.00135 -0.00832 0.01764 0.01005 2.09442 A3 2.08782 -0.00324 -0.00555 -0.00766 -0.01249 2.07533 A4 2.08103 -0.00108 -0.01087 0.01574 0.00504 2.08607 A5 2.12104 0.00652 0.02210 0.01688 0.03866 2.15970 A6 2.08112 -0.00543 -0.01123 -0.03263 -0.04370 2.03742 A7 2.08107 -0.00109 -0.01088 0.01572 0.00500 2.08607 A8 2.12100 0.00653 0.02213 0.01688 0.03869 2.15969 A9 2.08111 -0.00544 -0.01125 -0.03260 -0.04369 2.03742 A10 2.11101 0.00458 0.01386 -0.01002 0.00241 2.11342 A11 2.08786 -0.00324 -0.00557 -0.00768 -0.01253 2.07532 A12 2.08432 -0.00134 -0.00829 0.01769 0.01012 2.09444 A13 1.86849 0.00383 0.00428 0.02612 0.03069 1.89919 A14 1.86852 0.00381 0.00418 0.02594 0.03041 1.89893 A15 2.05118 -0.01111 -0.03598 -0.00689 -0.04110 2.01007 A16 1.86805 -0.00556 -0.03554 -0.04470 -0.08052 1.78753 A17 1.89985 0.00453 0.02994 -0.00240 0.02747 1.92732 A18 1.89980 0.00455 0.03002 -0.00236 0.02758 1.92738 A19 2.05116 -0.01111 -0.03599 -0.00688 -0.04110 2.01006 A20 1.86855 0.00382 0.00420 0.02599 0.03049 1.89904 A21 1.86850 0.00382 0.00423 0.02601 0.03054 1.89904 A22 1.89981 0.00455 0.03003 -0.00232 0.02763 1.92744 A23 1.89981 0.00454 0.02997 -0.00241 0.02749 1.92730 A24 1.86805 -0.00556 -0.03553 -0.04469 -0.08051 1.78754 D1 3.14090 0.00002 0.00010 0.00088 0.00100 -3.14129 D2 0.00054 0.00000 -0.00002 -0.00034 -0.00037 0.00018 D3 -0.00081 0.00001 0.00008 0.00079 0.00088 0.00007 D4 -3.14117 0.00000 -0.00004 -0.00043 -0.00048 3.14154 D5 0.00023 0.00000 -0.00002 -0.00033 -0.00035 -0.00012 D6 3.14141 0.00000 0.00001 0.00010 0.00011 3.14152 D7 -3.14124 0.00000 0.00000 -0.00024 -0.00024 -3.14148 D8 -0.00006 0.00000 0.00003 0.00019 0.00022 0.00016 D9 -2.14340 -0.00136 -0.01836 -0.01280 -0.03124 -2.17464 D10 2.14148 0.00138 0.01848 0.01376 0.03231 2.17379 D11 -0.00093 0.00001 0.00005 0.00053 0.00057 -0.00036 D12 0.99943 -0.00139 -0.01848 -0.01406 -0.03260 0.96683 D13 -0.99888 0.00136 0.01836 0.01251 0.03095 -0.96793 D14 -3.14129 -0.00001 -0.00007 -0.00073 -0.00079 3.14111 D15 3.14119 0.00001 0.00003 0.00039 0.00042 -3.14157 D16 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00002 D17 -0.00057 0.00001 0.00007 0.00077 0.00085 0.00028 D18 3.14143 0.00001 0.00004 0.00035 0.00039 -3.14136 D19 0.00015 -0.00001 -0.00007 -0.00054 -0.00061 -0.00046 D20 2.14259 0.00137 0.01839 0.01279 0.03126 2.17385 D21 -2.14226 -0.00138 -0.01846 -0.01378 -0.03232 -2.17458 D22 3.14157 -0.00001 -0.00003 -0.00016 -0.00018 3.14138 D23 -0.99917 0.00138 0.01843 0.01318 0.03168 -0.96750 D24 0.99916 -0.00138 -0.01842 -0.01340 -0.03189 0.96726 D25 0.00058 0.00000 -0.00001 -0.00010 -0.00011 0.00047 D26 -2.12583 -0.00082 -0.00522 -0.02805 -0.03308 -2.15892 D27 2.12694 0.00081 0.00518 0.02780 0.03280 2.15973 D28 2.12697 0.00082 0.00523 0.02794 0.03299 2.15996 D29 0.00055 0.00000 0.00003 -0.00001 0.00002 0.00058 D30 -2.02986 0.00163 0.01042 0.05584 0.06590 -1.96396 D31 -2.12579 -0.00081 -0.00518 -0.02793 -0.03294 -2.15873 D32 2.03098 -0.00163 -0.01039 -0.05588 -0.06591 1.96507 D33 0.00056 0.00000 0.00000 -0.00003 -0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.043917 0.000450 NO RMS Force 0.009945 0.000300 NO Maximum Displacement 0.158881 0.001800 NO RMS Displacement 0.047799 0.001200 NO Predicted change in Energy=-7.305868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399063 -1.207126 0.000153 2 6 0 -1.069073 -1.232496 0.000555 3 6 0 -2.487911 1.225248 -0.001471 4 6 0 -3.131037 0.060809 -0.000962 5 1 0 -2.959665 -2.136651 0.000437 6 1 0 -0.552031 -2.187545 0.001099 7 1 0 -3.056391 2.150578 -0.002276 8 1 0 -4.216334 0.040153 -0.001328 9 6 0 -0.205781 0.008033 0.000143 10 1 0 0.484513 -0.039074 -0.859361 11 1 0 0.483298 -0.037985 0.860684 12 6 0 -0.981900 1.352479 -0.001314 13 1 0 -0.677188 1.972261 -0.861836 14 1 0 -0.677497 1.973778 0.858216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330232 0.000000 3 C 2.433998 2.837889 0.000000 4 C 1.464052 2.433996 1.330237 0.000000 5 H 1.085491 2.095670 3.394837 2.204133 0.000000 6 H 2.091113 1.086026 3.923621 3.421459 2.408173 7 H 3.421442 3.923599 1.086004 2.091102 4.288320 8 H 2.204129 3.394833 2.095685 1.085493 2.513502 9 C 2.507409 1.511353 2.586452 2.925732 3.490494 10 H 3.227711 2.139472 3.342124 3.717395 4.123280 11 H 3.227292 2.139284 3.341729 3.716936 4.122914 12 C 2.925737 2.586445 1.511376 2.507429 4.010684 13 H 3.717040 3.341820 2.139387 3.227403 4.778742 14 H 3.717286 3.342021 2.139383 3.227615 4.779090 6 7 8 9 10 6 H 0.000000 7 H 5.009106 0.000000 8 H 4.288329 2.408186 0.000000 9 C 2.222713 3.566017 4.010682 0.000000 10 H 2.535890 4.250550 4.779169 1.103391 0.000000 11 H 2.536021 4.250165 4.778673 1.103394 1.720046 12 C 3.566030 2.222718 3.490525 1.552384 2.196140 13 H 4.250213 2.535991 4.122993 2.196230 2.322720 14 H 4.250530 2.535911 4.123238 2.196123 2.889967 11 12 13 14 11 H 0.000000 12 C 2.196187 0.000000 13 H 2.890483 1.103394 0.000000 14 H 2.322636 1.103389 1.720053 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281729 0.732048 0.000009 2 6 0 0.142566 1.418943 -0.000043 3 6 0 0.142620 -1.418946 0.000098 4 6 0 1.281761 -0.732004 0.000013 5 1 0 2.231955 1.256798 -0.000166 6 1 0 0.172251 2.504563 -0.000331 7 1 0 0.172341 -2.504543 0.000120 8 1 0 2.232016 -1.256705 -0.000011 9 6 0 -1.225291 0.776174 0.000120 10 1 0 -1.799626 1.161425 -0.859644 11 1 0 -1.799013 1.161188 0.860402 12 6 0 -1.225279 -0.776211 -0.000152 13 1 0 -1.799088 -1.161295 -0.860345 14 1 0 -1.799472 -1.161449 0.859708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0594656 4.9540754 2.5792913 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5908781414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415266486 A.U. after 12 cycles Convg = 0.6612D-08 -V/T = 2.0099 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 -0.008487314 0.000212904 -0.000023028 2 6 0.011350714 -0.000800681 -0.000018854 3 6 0.004996674 0.010213062 -0.000021617 4 6 -0.004057765 -0.007452820 0.000020968 5 1 -0.001455417 -0.000775453 0.000003654 6 1 0.002188405 -0.001143621 0.000011123 7 1 0.000096325 0.002479754 -0.000002259 8 1 -0.001397517 -0.000870914 0.000004378 9 6 0.006738117 -0.002638027 0.000013224 10 1 -0.003696359 0.000011230 -0.000508763 11 1 -0.003689527 0.000030112 0.000504700 12 6 0.001067808 0.007151928 0.000016214 13 1 -0.001827697 -0.003214321 -0.000506471 14 1 -0.001826446 -0.003203153 0.000506731 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350714 RMS 0.003718537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011388892 RMS 0.002308521 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.64D-03 DEPred=-7.31D-03 R= 1.32D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7193D-01 Trust test= 1.32D+00 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04522 0.04709 0.06500 Eigenvalues --- 0.06757 0.10590 0.10626 0.10816 0.12882 Eigenvalues --- 0.15652 0.16000 0.16000 0.16001 0.21870 Eigenvalues --- 0.22000 0.22031 0.33697 0.33715 0.33726 Eigenvalues --- 0.33815 0.36914 0.37230 0.37230 0.37230 Eigenvalues --- 0.37786 0.42272 0.44213 0.46465 0.46697 Eigenvalues --- 0.49283 RFO step: Lambda=-7.75068735D-04 EMin= 2.15158398D-02 Quartic linear search produced a step of -0.12240. Iteration 1 RMS(Cart)= 0.01016504 RMS(Int)= 0.00005855 Iteration 2 RMS(Cart)= 0.00006138 RMS(Int)= 0.00002601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51377 0.01139 0.00842 0.01382 0.02226 2.53604 R2 2.76666 0.00283 -0.00795 0.01313 0.00522 2.77188 R3 2.05128 0.00142 0.00166 0.00215 0.00381 2.05509 R4 2.05229 0.00205 0.00152 0.00391 0.00543 2.05772 R5 2.85604 -0.00120 -0.01279 0.00987 -0.00294 2.85310 R6 2.51378 0.01138 0.00842 0.01381 0.02225 2.53603 R7 2.05225 0.00206 0.00153 0.00394 0.00547 2.05772 R8 2.85609 -0.00121 -0.01278 0.00984 -0.00296 2.85313 R9 2.05129 0.00141 0.00166 0.00215 0.00381 2.05509 R10 2.08511 -0.00192 -0.00343 -0.00124 -0.00467 2.08044 R11 2.08511 -0.00191 -0.00343 -0.00123 -0.00466 2.08045 R12 2.93358 0.00307 -0.01450 0.02001 0.00546 2.93904 R13 2.08511 -0.00192 -0.00343 -0.00124 -0.00467 2.08044 R14 2.08510 -0.00191 -0.00343 -0.00123 -0.00466 2.08044 A1 2.11343 0.00000 -0.00030 0.00242 0.00220 2.11563 A2 2.09442 0.00087 -0.00123 0.00462 0.00335 2.09777 A3 2.07533 -0.00087 0.00153 -0.00704 -0.00555 2.06978 A4 2.08607 0.00263 -0.00062 0.01223 0.01160 2.09767 A5 2.15970 -0.00243 -0.00473 -0.00425 -0.00896 2.15074 A6 2.03742 -0.00020 0.00535 -0.00798 -0.00265 2.03477 A7 2.08607 0.00263 -0.00061 0.01223 0.01160 2.09768 A8 2.15969 -0.00243 -0.00474 -0.00424 -0.00896 2.15073 A9 2.03742 -0.00020 0.00535 -0.00799 -0.00265 2.03477 A10 2.11342 0.00000 -0.00030 0.00242 0.00221 2.11563 A11 2.07532 -0.00087 0.00153 -0.00704 -0.00554 2.06978 A12 2.09444 0.00086 -0.00124 0.00462 0.00334 2.09778 A13 1.89919 -0.00121 -0.00376 -0.00508 -0.00884 1.89034 A14 1.89893 -0.00119 -0.00372 -0.00492 -0.00865 1.89028 A15 2.01007 0.00242 0.00503 0.00182 0.00675 2.01682 A16 1.78753 0.00224 0.00986 0.01687 0.02674 1.81426 A17 1.92732 -0.00115 -0.00336 -0.00350 -0.00687 1.92045 A18 1.92738 -0.00116 -0.00338 -0.00356 -0.00695 1.92044 A19 2.01006 0.00243 0.00503 0.00183 0.00676 2.01682 A20 1.89904 -0.00120 -0.00373 -0.00501 -0.00875 1.89029 A21 1.89904 -0.00120 -0.00374 -0.00498 -0.00873 1.89032 A22 1.92744 -0.00116 -0.00338 -0.00358 -0.00697 1.92047 A23 1.92730 -0.00115 -0.00336 -0.00350 -0.00687 1.92043 A24 1.78754 0.00224 0.00985 0.01687 0.02673 1.81427 D1 -3.14129 -0.00001 -0.00012 -0.00026 -0.00039 3.14151 D2 0.00018 0.00000 0.00004 -0.00010 -0.00006 0.00012 D3 0.00007 0.00000 -0.00011 0.00001 -0.00010 -0.00003 D4 3.14154 0.00000 0.00006 0.00017 0.00023 -3.14141 D5 -0.00012 0.00001 0.00004 0.00027 0.00032 0.00020 D6 3.14152 0.00000 -0.00001 0.00018 0.00016 -3.14150 D7 -3.14148 0.00000 0.00003 0.00000 0.00003 -3.14145 D8 0.00016 0.00000 -0.00003 -0.00010 -0.00012 0.00003 D9 -2.17464 0.00071 0.00382 0.00733 0.01115 -2.16349 D10 2.17379 -0.00072 -0.00395 -0.00741 -0.01136 2.16243 D11 -0.00036 0.00000 -0.00007 -0.00006 -0.00013 -0.00050 D12 0.96683 0.00071 0.00399 0.00749 0.01147 0.97830 D13 -0.96793 -0.00071 -0.00379 -0.00725 -0.01103 -0.97896 D14 3.14111 0.00000 0.00010 0.00010 0.00019 3.14130 D15 -3.14157 -0.00001 -0.00005 -0.00015 -0.00020 3.14141 D16 -0.00002 0.00000 0.00000 -0.00006 -0.00005 -0.00007 D17 0.00028 -0.00001 -0.00010 -0.00027 -0.00037 -0.00009 D18 -3.14136 0.00000 -0.00005 -0.00017 -0.00022 -3.14158 D19 -0.00046 0.00000 0.00007 0.00009 0.00017 -0.00029 D20 2.17385 -0.00071 -0.00383 -0.00734 -0.01116 2.16268 D21 -2.17458 0.00071 0.00396 0.00740 0.01135 -2.16323 D22 3.14138 0.00000 0.00002 -0.00002 0.00000 3.14139 D23 -0.96750 -0.00072 -0.00388 -0.00746 -0.01133 -0.97882 D24 0.96726 0.00071 0.00390 0.00728 0.01118 0.97845 D25 0.00047 0.00000 0.00001 0.00007 0.00009 0.00055 D26 -2.15892 0.00071 0.00405 0.00831 0.01236 -2.14656 D27 2.15973 -0.00070 -0.00401 -0.00806 -0.01207 2.14766 D28 2.15996 -0.00071 -0.00404 -0.00820 -0.01224 2.14772 D29 0.00058 0.00000 0.00000 0.00004 0.00003 0.00061 D30 -1.96396 -0.00141 -0.00807 -0.01633 -0.02440 -1.98836 D31 -2.15873 0.00070 0.00403 0.00818 0.01221 -2.14652 D32 1.96507 0.00141 0.00807 0.01642 0.02448 1.98956 D33 0.00054 0.00000 0.00000 0.00005 0.00005 0.00059 Item Value Threshold Converged? Maximum Force 0.011389 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.040624 0.001800 NO RMS Displacement 0.010170 0.001200 NO Predicted change in Energy=-5.506720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399630 -1.209051 0.000003 2 6 0 -1.057922 -1.237603 0.000417 3 6 0 -2.486757 1.237451 -0.001536 4 6 0 -3.132982 0.061279 -0.000882 5 1 0 -2.966438 -2.137168 0.000378 6 1 0 -0.530533 -2.190263 0.001155 7 1 0 -3.048006 2.170563 -0.002359 8 1 0 -4.220162 0.034558 -0.001102 9 6 0 -0.203909 0.007446 0.000170 10 1 0 0.473436 -0.037955 -0.866529 11 1 0 0.472136 -0.036798 0.867954 12 6 0 -0.981483 1.354390 -0.001303 13 1 0 -0.681722 1.961992 -0.869057 14 1 0 -0.682092 1.963623 0.865432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342012 0.000000 3 C 2.448054 2.857879 0.000000 4 C 1.466815 2.448055 1.342010 0.000000 5 H 1.087508 2.109894 3.408542 2.204747 0.000000 6 H 2.110995 1.088898 3.946649 3.441248 2.436484 7 H 3.441248 3.946649 1.088898 2.110996 4.308504 8 H 2.204745 3.408542 2.109892 1.087508 2.507632 9 C 2.510191 1.509797 2.593128 2.929569 3.497276 10 H 3.221312 2.129744 3.337307 3.710182 4.122010 11 H 3.220956 2.129702 3.336880 3.709632 4.121654 12 C 2.929569 2.593121 1.509809 2.510197 4.016345 13 H 3.709716 3.336903 2.129719 3.221043 4.772731 14 H 3.710090 3.337267 2.129735 3.221223 4.773159 6 7 8 9 10 6 H 0.000000 7 H 5.035323 0.000000 8 H 4.308502 2.436487 0.000000 9 C 2.221848 3.573230 4.016345 0.000000 10 H 2.528489 4.245574 4.773268 1.100920 0.000000 11 H 2.528655 4.245148 4.772631 1.100928 1.734484 12 C 3.573223 2.221859 3.497284 1.555275 2.191810 13 H 4.245156 2.528629 4.121760 2.191828 2.309586 14 H 4.245552 2.528524 4.121906 2.191795 2.888122 11 12 13 14 11 H 0.000000 12 C 2.191807 0.000000 13 H 2.888556 1.100924 0.000000 14 H 2.309530 1.100922 1.734489 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284736 0.733486 -0.000075 2 6 0 0.136985 1.428946 -0.000114 3 6 0 0.137166 -1.428933 0.000023 4 6 0 1.284827 -0.733329 0.000113 5 1 0 2.239610 1.253955 -0.000126 6 1 0 0.156468 2.517670 -0.000173 7 1 0 0.156781 -2.517654 -0.000004 8 1 0 2.239767 -1.253677 0.000227 9 6 0 -1.225068 0.777564 0.000181 10 1 0 -1.789047 1.154862 -0.866766 11 1 0 -1.788416 1.154478 0.867717 12 6 0 -1.224977 -0.777711 -0.000154 13 1 0 -1.788381 -1.154724 -0.867605 14 1 0 -1.788792 -1.155052 0.866884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0146599 4.9496356 2.5677136 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0769658646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415836191 A.U. after 11 cycles Convg = 0.4676D-08 -V/T = 2.0102 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 0.002586200 0.000097127 0.000006983 2 6 -0.002624006 -0.000614047 0.000004134 3 6 -0.001836814 -0.001963247 0.000003889 4 6 0.001375756 0.002188897 -0.000007712 5 1 -0.000227061 0.000181633 -0.000002880 6 1 0.000060348 0.000226304 -0.000003092 7 1 0.000226195 -0.000060938 0.000004143 8 1 0.000043662 -0.000287368 -0.000000545 9 6 0.003257360 -0.001902922 0.000005496 10 1 -0.001054942 0.000192030 0.000064813 11 1 -0.001056628 0.000190015 -0.000066664 12 6 -0.000026532 0.003771485 -0.000006046 13 1 -0.000361700 -0.001010204 0.000064580 14 1 -0.000361840 -0.001008765 -0.000067098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771485 RMS 0.001207392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002289190 RMS 0.000523260 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.70D-04 DEPred=-5.51D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 8.13D-02 DXNew= 1.4270D+00 2.4375D-01 Trust test= 1.03D+00 RLast= 8.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04547 0.04741 0.05633 Eigenvalues --- 0.06525 0.10592 0.10618 0.10805 0.12882 Eigenvalues --- 0.15273 0.16000 0.16000 0.16003 0.21476 Eigenvalues --- 0.21924 0.22000 0.33699 0.33715 0.33726 Eigenvalues --- 0.33762 0.36695 0.37139 0.37230 0.37230 Eigenvalues --- 0.37230 0.42333 0.44684 0.46464 0.46541 Eigenvalues --- 0.60112 RFO step: Lambda=-7.51709905D-05 EMin= 2.15156240D-02 Quartic linear search produced a step of 0.01622. Iteration 1 RMS(Cart)= 0.00237056 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 -0.00229 0.00036 -0.00425 -0.00389 2.53214 R2 2.77188 0.00012 0.00008 0.00070 0.00078 2.77266 R3 2.05509 -0.00004 0.00006 0.00006 0.00012 2.05521 R4 2.05772 -0.00017 0.00009 -0.00022 -0.00013 2.05758 R5 2.85310 0.00015 -0.00005 0.00119 0.00114 2.85424 R6 2.53603 -0.00229 0.00036 -0.00425 -0.00389 2.53214 R7 2.05772 -0.00017 0.00009 -0.00022 -0.00013 2.05759 R8 2.85313 0.00015 -0.00005 0.00117 0.00113 2.85425 R9 2.05509 -0.00004 0.00006 0.00006 0.00012 2.05521 R10 2.08044 -0.00071 -0.00008 -0.00207 -0.00215 2.07829 R11 2.08045 -0.00071 -0.00008 -0.00207 -0.00215 2.07830 R12 2.93904 0.00176 0.00009 0.00584 0.00593 2.94497 R13 2.08044 -0.00071 -0.00008 -0.00207 -0.00214 2.07830 R14 2.08044 -0.00071 -0.00008 -0.00207 -0.00215 2.07829 A1 2.11563 0.00057 0.00004 0.00178 0.00182 2.11744 A2 2.09777 0.00001 0.00005 0.00141 0.00146 2.09924 A3 2.06978 -0.00058 -0.00009 -0.00319 -0.00328 2.06650 A4 2.09767 0.00029 0.00019 0.00234 0.00253 2.10020 A5 2.15074 -0.00025 -0.00015 -0.00123 -0.00137 2.14937 A6 2.03477 -0.00004 -0.00004 -0.00112 -0.00116 2.03361 A7 2.09768 0.00029 0.00019 0.00234 0.00253 2.10021 A8 2.15073 -0.00025 -0.00015 -0.00122 -0.00137 2.14936 A9 2.03477 -0.00004 -0.00004 -0.00112 -0.00116 2.03361 A10 2.11563 0.00057 0.00004 0.00178 0.00181 2.11745 A11 2.06978 -0.00058 -0.00009 -0.00318 -0.00328 2.06650 A12 2.09778 0.00001 0.00005 0.00141 0.00146 2.09924 A13 1.89034 0.00013 -0.00014 -0.00086 -0.00101 1.88934 A14 1.89028 0.00012 -0.00014 -0.00085 -0.00100 1.88928 A15 2.01682 -0.00032 0.00011 -0.00055 -0.00045 2.01638 A16 1.81426 0.00046 0.00043 0.00886 0.00929 1.82356 A17 1.92045 -0.00015 -0.00011 -0.00276 -0.00288 1.91757 A18 1.92044 -0.00015 -0.00011 -0.00275 -0.00286 1.91757 A19 2.01682 -0.00032 0.00011 -0.00055 -0.00044 2.01637 A20 1.89029 0.00013 -0.00014 -0.00085 -0.00100 1.88930 A21 1.89032 0.00013 -0.00014 -0.00085 -0.00100 1.88932 A22 1.92047 -0.00015 -0.00011 -0.00276 -0.00287 1.91760 A23 1.92043 -0.00015 -0.00011 -0.00276 -0.00287 1.91755 A24 1.81427 0.00046 0.00043 0.00885 0.00929 1.82356 D1 3.14151 0.00000 -0.00001 0.00006 0.00005 3.14156 D2 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D3 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D4 -3.14141 0.00000 0.00000 -0.00009 -0.00008 -3.14150 D5 0.00020 0.00000 0.00001 -0.00003 -0.00003 0.00017 D6 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D7 -3.14145 0.00000 0.00000 0.00004 0.00004 -3.14141 D8 0.00003 0.00000 0.00000 0.00007 0.00007 0.00010 D9 -2.16349 0.00033 0.00018 0.00475 0.00493 -2.15856 D10 2.16243 -0.00033 -0.00018 -0.00470 -0.00489 2.15754 D11 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D12 0.97830 0.00033 0.00019 0.00468 0.00487 0.98317 D13 -0.97896 -0.00033 -0.00018 -0.00477 -0.00495 -0.98391 D14 3.14130 0.00000 0.00000 -0.00006 -0.00006 3.14124 D15 3.14141 0.00000 0.00000 0.00008 0.00007 3.14148 D16 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D17 -0.00009 0.00000 -0.00001 0.00009 0.00008 -0.00001 D18 -3.14158 0.00000 0.00000 0.00006 0.00005 -3.14153 D19 -0.00029 0.00000 0.00000 -0.00009 -0.00008 -0.00038 D20 2.16268 -0.00033 -0.00018 -0.00481 -0.00499 2.15769 D21 -2.16323 0.00033 0.00018 0.00464 0.00483 -2.15840 D22 3.14139 0.00000 0.00000 -0.00008 -0.00008 3.14131 D23 -0.97882 -0.00033 -0.00018 -0.00480 -0.00498 -0.98381 D24 0.97845 0.00033 0.00018 0.00465 0.00483 0.98328 D25 0.00055 0.00000 0.00000 0.00004 0.00004 0.00059 D26 -2.14656 0.00019 0.00020 0.00381 0.00401 -2.14255 D27 2.14766 -0.00019 -0.00020 -0.00374 -0.00394 2.14372 D28 2.14772 -0.00019 -0.00020 -0.00376 -0.00395 2.14377 D29 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D30 -1.98836 -0.00039 -0.00040 -0.00754 -0.00793 -1.99629 D31 -2.14652 0.00020 0.00020 0.00381 0.00400 -2.14251 D32 1.98956 0.00039 0.00040 0.00758 0.00797 1.99753 D33 0.00059 0.00000 0.00000 0.00003 0.00003 0.00062 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.006133 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-3.764594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396991 -1.207769 0.000014 2 6 0 -1.057395 -1.238709 0.000449 3 6 0 -2.487447 1.238460 -0.001512 4 6 0 -3.130551 0.062921 -0.000892 5 1 0 -2.966871 -2.134078 0.000319 6 1 0 -0.529360 -2.190929 0.001156 7 1 0 -3.047994 2.171913 -0.002282 8 1 0 -4.217701 0.032638 -0.001127 9 6 0 -0.202487 0.006458 0.000189 10 1 0 0.470191 -0.037775 -0.868759 11 1 0 0.468893 -0.036586 0.870210 12 6 0 -0.981632 1.356117 -0.001319 13 1 0 -0.683191 1.959055 -0.871340 14 1 0 -0.683527 1.960750 0.867632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339953 0.000000 3 C 2.447901 2.860318 0.000000 4 C 1.467230 2.447901 1.339953 0.000000 5 H 1.087572 2.108977 3.406445 2.203088 0.000000 6 H 2.110604 1.088827 3.949028 3.441807 2.438174 7 H 3.441810 3.949029 1.088828 2.110607 4.306756 8 H 2.203088 3.406444 2.108977 1.087572 2.501847 9 C 2.508026 1.510401 2.595934 2.928608 3.496243 10 H 3.216269 2.128682 3.335944 3.705223 4.118638 11 H 3.215929 2.128647 3.335505 3.704688 4.118332 12 C 2.928609 2.595932 1.510405 2.508029 4.015301 13 H 3.704745 3.335527 2.128661 3.215987 4.767465 14 H 3.705163 3.335915 2.128671 3.216211 4.767967 6 7 8 9 10 6 H 0.000000 7 H 5.037650 0.000000 8 H 4.306752 2.438178 0.000000 9 C 2.221566 3.575766 4.015299 0.000000 10 H 2.528226 4.243952 4.768026 1.099784 0.000000 11 H 2.528430 4.243490 4.767409 1.099791 1.738970 12 C 3.575764 2.221571 3.496247 1.558411 2.191615 13 H 4.243498 2.528411 4.118387 2.191637 2.305998 14 H 4.243936 2.528249 4.118585 2.191601 2.887945 11 12 13 14 11 H 0.000000 12 C 2.191622 0.000000 13 H 2.888404 1.099789 0.000000 14 H 2.305956 1.099784 1.738973 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282658 0.733628 -0.000071 2 6 0 0.137967 1.430160 -0.000093 3 6 0 0.137996 -1.430159 0.000046 4 6 0 1.282673 -0.733602 0.000101 5 1 0 2.239316 1.250946 -0.000189 6 1 0 0.156727 2.518825 -0.000186 7 1 0 0.156775 -2.518825 0.000073 8 1 0 2.239341 -1.250901 0.000201 9 6 0 -1.224954 0.779194 0.000188 10 1 0 -1.785454 1.153173 -0.869009 11 1 0 -1.784844 1.152771 0.869961 12 6 0 -1.224941 -0.779217 -0.000176 13 1 0 -1.784888 -1.152825 -0.869897 14 1 0 -1.785364 -1.153185 0.869076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0074130 4.9577068 2.5683892 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1112504604 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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=17178514. SCF Done: E(RB3LYP) = -233.415881104 A.U. after 8 cycles Convg = 0.4654D-08 -V/T = 2.0102 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 0.000280152 -0.000051145 -0.000000289 2 6 -0.000516398 -0.000079149 0.000001242 3 6 -0.000324812 -0.000407109 0.000001547 4 6 0.000095439 0.000268437 -0.000003205 5 1 -0.000094873 0.000081254 -0.000000205 6 1 -0.000044142 0.000095185 -0.000001405 7 1 0.000060597 -0.000086658 0.000001904 8 1 0.000022884 -0.000122716 0.000000875 9 6 0.001073149 -0.000885741 0.000003309 10 1 -0.000169895 0.000111914 0.000088912 11 1 -0.000171457 0.000110693 -0.000088349 12 6 -0.000233365 0.001371368 -0.000001694 13 1 0.000010459 -0.000204416 0.000087335 14 1 0.000012261 -0.000201916 -0.000089977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371368 RMS 0.000339062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000837470 RMS 0.000142502 Search for a local minimum. Step number 5 out of a maximum of 81 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= -4.49D-05 DEPred=-3.76D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.4270D+00 8.1122D-02 Trust test= 1.19D+00 RLast= 2.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04565 0.04761 0.05263 Eigenvalues --- 0.06541 0.10434 0.10568 0.10595 0.12865 Eigenvalues --- 0.14760 0.16000 0.16000 0.16008 0.21941 Eigenvalues --- 0.22000 0.22478 0.33523 0.33713 0.33726 Eigenvalues --- 0.33732 0.34153 0.37230 0.37230 0.37230 Eigenvalues --- 0.37531 0.42345 0.44738 0.46181 0.46465 Eigenvalues --- 0.60212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.97531034D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23724 -0.23724 Iteration 1 RMS(Cart)= 0.00066155 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53214 -0.00025 -0.00092 0.00030 -0.00063 2.53152 R2 2.77266 -0.00012 0.00019 -0.00025 -0.00006 2.77260 R3 2.05521 -0.00002 0.00003 -0.00004 -0.00001 2.05520 R4 2.05758 -0.00010 -0.00003 -0.00026 -0.00029 2.05730 R5 2.85424 0.00023 0.00027 0.00076 0.00103 2.85527 R6 2.53214 -0.00025 -0.00092 0.00030 -0.00063 2.53152 R7 2.05759 -0.00011 -0.00003 -0.00026 -0.00029 2.05729 R8 2.85425 0.00023 0.00027 0.00075 0.00102 2.85527 R9 2.05521 -0.00002 0.00003 -0.00004 -0.00001 2.05520 R10 2.07829 -0.00018 -0.00051 -0.00023 -0.00074 2.07755 R11 2.07830 -0.00018 -0.00051 -0.00023 -0.00074 2.07756 R12 2.94497 0.00084 0.00141 0.00182 0.00323 2.94820 R13 2.07830 -0.00018 -0.00051 -0.00023 -0.00074 2.07756 R14 2.07829 -0.00018 -0.00051 -0.00023 -0.00074 2.07755 A1 2.11744 0.00008 0.00043 -0.00023 0.00020 2.11765 A2 2.09924 0.00009 0.00035 0.00083 0.00118 2.10042 A3 2.06650 -0.00017 -0.00078 -0.00060 -0.00138 2.06512 A4 2.10020 -0.00005 0.00060 -0.00043 0.00017 2.10038 A5 2.14937 0.00012 -0.00033 0.00089 0.00057 2.14993 A6 2.03361 -0.00007 -0.00028 -0.00047 -0.00074 2.03287 A7 2.10021 -0.00006 0.00060 -0.00043 0.00017 2.10038 A8 2.14936 0.00013 -0.00032 0.00089 0.00057 2.14993 A9 2.03361 -0.00007 -0.00028 -0.00047 -0.00074 2.03287 A10 2.11745 0.00008 0.00043 -0.00023 0.00020 2.11765 A11 2.06650 -0.00017 -0.00078 -0.00060 -0.00138 2.06512 A12 2.09924 0.00009 0.00035 0.00083 0.00118 2.10042 A13 1.88934 0.00013 -0.00024 0.00091 0.00067 1.89001 A14 1.88928 0.00013 -0.00024 0.00092 0.00068 1.88996 A15 2.01638 -0.00021 -0.00011 -0.00066 -0.00077 2.01561 A16 1.82356 0.00004 0.00220 -0.00020 0.00200 1.82556 A17 1.91757 -0.00003 -0.00068 -0.00046 -0.00114 1.91643 A18 1.91757 -0.00003 -0.00068 -0.00044 -0.00112 1.91645 A19 2.01637 -0.00021 -0.00011 -0.00066 -0.00077 2.01561 A20 1.88930 0.00013 -0.00024 0.00092 0.00068 1.88997 A21 1.88932 0.00013 -0.00024 0.00092 0.00068 1.89000 A22 1.91760 -0.00003 -0.00068 -0.00045 -0.00113 1.91646 A23 1.91755 -0.00003 -0.00068 -0.00045 -0.00113 1.91642 A24 1.82356 0.00004 0.00220 -0.00020 0.00200 1.82556 D1 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D2 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D3 -0.00005 0.00000 0.00000 0.00003 0.00002 -0.00002 D4 -3.14150 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D5 0.00017 0.00000 -0.00001 0.00003 0.00002 0.00019 D6 -3.14150 0.00000 0.00000 0.00005 0.00005 -3.14145 D7 -3.14141 0.00000 0.00001 -0.00001 0.00000 -3.14141 D8 0.00010 0.00000 0.00002 0.00002 0.00003 0.00013 D9 -2.15856 0.00009 0.00117 0.00034 0.00151 -2.15705 D10 2.15754 -0.00009 -0.00116 -0.00034 -0.00150 2.15604 D11 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D12 0.98317 0.00008 0.00115 0.00032 0.00147 0.98464 D13 -0.98391 -0.00009 -0.00117 -0.00036 -0.00153 -0.98545 D14 3.14124 0.00000 -0.00001 -0.00003 -0.00004 3.14120 D15 3.14148 0.00000 0.00002 0.00001 0.00002 3.14151 D16 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 D17 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D18 -3.14153 0.00000 0.00001 -0.00001 0.00000 -3.14153 D19 -0.00038 0.00000 -0.00002 -0.00005 -0.00007 -0.00044 D20 2.15769 -0.00009 -0.00118 -0.00039 -0.00157 2.15612 D21 -2.15840 0.00008 0.00115 0.00029 0.00143 -2.15697 D22 3.14131 0.00000 -0.00002 -0.00004 -0.00006 3.14124 D23 -0.98381 -0.00009 -0.00118 -0.00039 -0.00157 -0.98538 D24 0.98328 0.00008 0.00115 0.00029 0.00144 0.98472 D25 0.00059 0.00000 0.00001 0.00005 0.00006 0.00065 D26 -2.14255 0.00001 0.00095 -0.00032 0.00063 -2.14192 D27 2.14372 -0.00001 -0.00093 0.00043 -0.00051 2.14322 D28 2.14377 -0.00001 -0.00094 0.00041 -0.00053 2.14324 D29 0.00063 0.00000 0.00000 0.00004 0.00004 0.00067 D30 -1.99629 -0.00001 -0.00188 0.00079 -0.00109 -1.99738 D31 -2.14251 0.00001 0.00095 -0.00034 0.00061 -2.14190 D32 1.99753 0.00001 0.00189 -0.00071 0.00118 1.99872 D33 0.00062 0.00000 0.00001 0.00004 0.00005 0.00067 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-3.514582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396899 -1.207697 -0.000009 2 6 0 -1.057641 -1.238898 0.000456 3 6 0 -2.487732 1.238341 -0.001495 4 6 0 -3.130442 0.062965 -0.000896 5 1 0 -2.968055 -2.133213 0.000277 6 1 0 -0.529705 -2.190998 0.001144 7 1 0 -3.048225 2.171645 -0.002229 8 1 0 -4.217544 0.031182 -0.001106 9 6 0 -0.201468 0.006061 0.000212 10 1 0 0.470168 -0.037283 -0.869090 11 1 0 0.468841 -0.036080 0.870606 12 6 0 -0.981468 1.357198 -0.001335 13 1 0 -0.682795 1.958738 -0.871747 14 1 0 -0.683097 1.960504 0.867950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339622 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339621 0.000000 5 H 1.087566 2.109379 3.405597 2.202173 0.000000 6 H 2.110283 1.088674 3.948955 3.441538 2.439034 7 H 3.441538 3.948954 1.088674 2.110283 4.305606 8 H 2.202173 3.405597 2.109379 1.087566 2.499166 9 C 2.508610 1.510945 2.597214 2.929527 3.497213 10 H 3.216402 2.129363 3.336032 3.705159 4.119478 11 H 3.216073 2.129338 3.335571 3.704614 4.119186 12 C 2.929527 2.597214 1.510946 2.508611 4.016154 13 H 3.704645 3.335585 2.129345 3.216103 4.767274 14 H 3.705127 3.336016 2.129357 3.216372 4.767851 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305606 2.439035 0.000000 9 C 2.221443 3.576841 4.016154 0.000000 10 H 2.528941 4.243808 4.767884 1.099390 0.000000 11 H 2.529176 4.243306 4.767243 1.099398 1.739697 12 C 3.576841 2.221443 3.497213 1.560120 2.191991 13 H 4.243311 2.529160 4.119215 2.192017 2.305089 14 H 4.243801 2.528957 4.119448 2.191982 2.887643 11 12 13 14 11 H 0.000000 12 C 2.192008 0.000000 13 H 2.888141 1.099397 0.000000 14 H 2.305063 1.099391 1.739698 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282656 0.733608 -0.000086 2 6 0 0.138389 1.430200 -0.000083 3 6 0 0.138412 -1.430198 0.000059 4 6 0 1.282667 -0.733589 0.000101 5 1 0 2.240023 1.249600 -0.000218 6 1 0 0.157177 2.518712 -0.000193 7 1 0 0.157216 -2.518709 0.000122 8 1 0 2.240042 -1.249566 0.000229 9 6 0 -1.225525 0.780051 0.000206 10 1 0 -1.785562 1.152740 -0.869346 11 1 0 -1.784942 1.152308 0.870351 12 6 0 -1.225513 -0.780069 -0.000199 13 1 0 -1.784959 -1.152348 -0.870316 14 1 0 -1.785508 -1.152755 0.869382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061936 4.9554248 2.5675224 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0843785813 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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=17178514. SCF Done: E(RB3LYP) = -233.415884837 A.U. after 7 cycles Convg = 0.3241D-08 -V/T = 2.0102 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 -0.000067810 0.000057246 0.000000331 2 6 0.000063692 0.000078437 -0.000000888 3 6 0.000100494 0.000016279 0.000001269 4 6 0.000015521 -0.000087608 -0.000001254 5 1 0.000028853 -0.000005921 -0.000000400 6 1 -0.000016586 -0.000032720 -0.000000463 7 1 -0.000036708 0.000002053 0.000001334 8 1 0.000009325 0.000027917 0.000000276 9 6 0.000059246 -0.000307957 0.000001182 10 1 0.000024723 0.000006817 0.000010709 11 1 0.000022350 0.000005756 -0.000008787 12 6 -0.000237669 0.000204992 -0.000000317 13 1 0.000016297 0.000016023 0.000008264 14 1 0.000018272 0.000018686 -0.000011256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307957 RMS 0.000075662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000275362 RMS 0.000037733 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.73D-06 DEPred=-3.51D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 7.90D-03 DXNew= 1.4270D+00 2.3694D-02 Trust test= 1.06D+00 RLast= 7.90D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04572 0.04768 0.05462 Eigenvalues --- 0.06547 0.10157 0.10556 0.10584 0.12858 Eigenvalues --- 0.15334 0.15989 0.16000 0.16000 0.21944 Eigenvalues --- 0.22000 0.22236 0.30646 0.33714 0.33726 Eigenvalues --- 0.33739 0.33988 0.37230 0.37230 0.37230 Eigenvalues --- 0.37342 0.42347 0.43766 0.46341 0.46465 Eigenvalues --- 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.67638272D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09170 -0.10299 0.01129 Iteration 1 RMS(Cart)= 0.00014139 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53152 0.00002 -0.00001 0.00000 -0.00001 2.53150 R2 2.77260 -0.00005 -0.00001 -0.00009 -0.00010 2.77250 R3 2.05520 -0.00001 0.00000 -0.00003 -0.00003 2.05517 R4 2.05730 0.00002 -0.00003 0.00009 0.00006 2.05736 R5 2.85527 -0.00006 0.00008 -0.00018 -0.00010 2.85518 R6 2.53152 0.00002 -0.00001 0.00000 -0.00001 2.53150 R7 2.05729 0.00002 -0.00003 0.00009 0.00006 2.05736 R8 2.85527 -0.00007 0.00008 -0.00018 -0.00010 2.85518 R9 2.05520 -0.00001 0.00000 -0.00003 -0.00003 2.05517 R10 2.07755 0.00001 -0.00004 0.00002 -0.00003 2.07752 R11 2.07756 0.00001 -0.00004 0.00002 -0.00003 2.07753 R12 2.94820 0.00028 0.00023 0.00056 0.00078 2.94898 R13 2.07756 0.00001 -0.00004 0.00002 -0.00003 2.07753 R14 2.07755 0.00001 -0.00004 0.00002 -0.00003 2.07752 A1 2.11765 0.00002 0.00000 0.00008 0.00008 2.11772 A2 2.10042 -0.00004 0.00009 -0.00025 -0.00016 2.10026 A3 2.06512 0.00002 -0.00009 0.00017 0.00008 2.06520 A4 2.10038 -0.00003 -0.00001 -0.00015 -0.00016 2.10022 A5 2.14993 0.00000 0.00007 -0.00005 0.00002 2.14995 A6 2.03287 0.00003 -0.00005 0.00020 0.00015 2.03302 A7 2.10038 -0.00003 -0.00001 -0.00015 -0.00016 2.10022 A8 2.14993 0.00000 0.00007 -0.00005 0.00002 2.14995 A9 2.03287 0.00003 -0.00005 0.00020 0.00015 2.03302 A10 2.11765 0.00002 0.00000 0.00008 0.00008 2.11772 A11 2.06512 0.00002 -0.00009 0.00017 0.00008 2.06520 A12 2.10042 -0.00004 0.00009 -0.00025 -0.00016 2.10026 A13 1.89001 0.00002 0.00007 0.00007 0.00015 1.89015 A14 1.88996 0.00002 0.00007 0.00008 0.00015 1.89011 A15 2.01561 -0.00003 -0.00007 -0.00003 -0.00009 2.01551 A16 1.82556 -0.00002 0.00008 -0.00014 -0.00006 1.82550 A17 1.91643 0.00001 -0.00007 0.00000 -0.00007 1.91636 A18 1.91645 0.00001 -0.00007 0.00001 -0.00006 1.91639 A19 2.01561 -0.00003 -0.00007 -0.00003 -0.00009 2.01551 A20 1.88997 0.00002 0.00007 0.00007 0.00015 1.89012 A21 1.89000 0.00002 0.00007 0.00008 0.00015 1.89015 A22 1.91646 0.00001 -0.00007 0.00000 -0.00007 1.91639 A23 1.91642 0.00001 -0.00007 0.00001 -0.00007 1.91635 A24 1.82556 -0.00002 0.00008 -0.00014 -0.00006 1.82550 D1 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D2 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D3 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D4 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D5 0.00019 0.00000 0.00000 0.00002 0.00002 0.00022 D6 -3.14145 0.00000 0.00000 0.00002 0.00003 -3.14142 D7 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D8 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D9 -2.15705 0.00000 0.00008 -0.00006 0.00002 -2.15704 D10 2.15604 0.00000 -0.00008 0.00003 -0.00006 2.15598 D11 -0.00050 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D12 0.98464 0.00000 0.00008 -0.00006 0.00002 0.98466 D13 -0.98545 0.00000 -0.00008 0.00003 -0.00006 -0.98550 D14 3.14120 0.00000 0.00000 -0.00002 -0.00003 3.14117 D15 3.14151 0.00000 0.00000 0.00000 0.00001 3.14151 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D18 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D19 -0.00044 0.00000 -0.00001 -0.00004 -0.00005 -0.00049 D20 2.15612 0.00000 -0.00009 0.00000 -0.00009 2.15603 D21 -2.15697 0.00000 0.00008 -0.00009 -0.00001 -2.15699 D22 3.14124 0.00000 0.00000 -0.00004 -0.00004 3.14120 D23 -0.98538 0.00000 -0.00009 0.00001 -0.00008 -0.98546 D24 0.98472 0.00000 0.00008 -0.00008 -0.00001 0.98471 D25 0.00065 0.00000 0.00000 0.00005 0.00005 0.00070 D26 -2.14192 -0.00001 0.00001 -0.00003 -0.00002 -2.14194 D27 2.14322 0.00001 0.00000 0.00013 0.00013 2.14335 D28 2.14324 0.00001 0.00000 0.00013 0.00012 2.14336 D29 0.00067 0.00000 0.00000 0.00005 0.00005 0.00072 D30 -1.99738 0.00001 -0.00001 0.00021 0.00020 -1.99718 D31 -2.14190 -0.00001 0.00001 -0.00004 -0.00003 -2.14193 D32 1.99872 -0.00001 0.00002 -0.00012 -0.00010 1.99862 D33 0.00067 0.00000 0.00000 0.00005 0.00005 0.00072 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.439597D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5109 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3396 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5109 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5601 -DE/DX = 0.0003 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3321 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.345 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3229 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.3428 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.1821 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.475 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.3429 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.1821 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.475 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.3321 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3229 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.345 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.2894 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.287 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.4857 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.5969 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8035 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8044 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4857 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2875 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2888 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8051 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.8028 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.597 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9981 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0044 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9949 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0112 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9917 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9895 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0076 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -123.5901 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 123.532 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0287 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 56.4159 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -56.4619 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9773 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9952 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0019 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 0.0009 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -179.9962 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.0254 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 123.5366 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -123.5854 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9801 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -56.4579 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 56.4201 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0372 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.723 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.7973 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7986 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0384 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4413 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7218 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.518 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396899 -1.207697 -0.000009 2 6 0 -1.057641 -1.238898 0.000456 3 6 0 -2.487732 1.238341 -0.001495 4 6 0 -3.130442 0.062965 -0.000896 5 1 0 -2.968055 -2.133213 0.000277 6 1 0 -0.529705 -2.190998 0.001144 7 1 0 -3.048225 2.171645 -0.002229 8 1 0 -4.217544 0.031182 -0.001106 9 6 0 -0.201468 0.006061 0.000212 10 1 0 0.470168 -0.037283 -0.869090 11 1 0 0.468841 -0.036080 0.870606 12 6 0 -0.981468 1.357198 -0.001335 13 1 0 -0.682795 1.958738 -0.871747 14 1 0 -0.683097 1.960504 0.867950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339622 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339621 0.000000 5 H 1.087566 2.109379 3.405597 2.202173 0.000000 6 H 2.110283 1.088674 3.948955 3.441538 2.439034 7 H 3.441538 3.948954 1.088674 2.110283 4.305606 8 H 2.202173 3.405597 2.109379 1.087566 2.499166 9 C 2.508610 1.510945 2.597214 2.929527 3.497213 10 H 3.216402 2.129363 3.336032 3.705159 4.119478 11 H 3.216073 2.129338 3.335571 3.704614 4.119186 12 C 2.929527 2.597214 1.510946 2.508611 4.016154 13 H 3.704645 3.335585 2.129345 3.216103 4.767274 14 H 3.705127 3.336016 2.129357 3.216372 4.767851 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305606 2.439035 0.000000 9 C 2.221443 3.576841 4.016154 0.000000 10 H 2.528941 4.243808 4.767884 1.099390 0.000000 11 H 2.529176 4.243306 4.767243 1.099398 1.739697 12 C 3.576841 2.221443 3.497213 1.560120 2.191991 13 H 4.243311 2.529160 4.119215 2.192017 2.305089 14 H 4.243801 2.528957 4.119448 2.191982 2.887643 11 12 13 14 11 H 0.000000 12 C 2.192008 0.000000 13 H 2.888141 1.099397 0.000000 14 H 2.305063 1.099391 1.739698 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282656 0.733608 -0.000086 2 6 0 0.138389 1.430200 -0.000083 3 6 0 0.138412 -1.430198 0.000059 4 6 0 1.282667 -0.733589 0.000101 5 1 0 2.240023 1.249600 -0.000218 6 1 0 0.157177 2.518712 -0.000193 7 1 0 0.157216 -2.518709 0.000122 8 1 0 2.240042 -1.249566 0.000229 9 6 0 -1.225525 0.780051 0.000206 10 1 0 -1.785562 1.152740 -0.869346 11 1 0 -1.784942 1.152308 0.870351 12 6 0 -1.225513 -0.780069 -0.000199 13 1 0 -1.784959 -1.152348 -0.870316 14 1 0 -1.785508 -1.152755 0.869382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061936 4.9554248 2.5675224 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18723 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82542 -0.73613 -0.73515 -0.61665 Alpha occ. eigenvalues -- -0.58309 -0.49760 -0.46820 -0.44960 -0.41836 Alpha occ. eigenvalues -- -0.40739 -0.38133 -0.36212 -0.32706 -0.31686 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01512 0.09141 0.10789 0.12717 0.13230 Alpha virt. eigenvalues -- 0.14660 0.16634 0.16931 0.19669 0.23046 Alpha virt. eigenvalues -- 0.23495 0.25179 0.27228 0.34406 0.45217 Alpha virt. eigenvalues -- 0.48771 0.51851 0.53579 0.54079 0.58499 Alpha virt. eigenvalues -- 0.59449 0.61456 0.63039 0.63667 0.64458 Alpha virt. eigenvalues -- 0.66692 0.68688 0.70966 0.71263 0.76885 Alpha virt. eigenvalues -- 0.84879 0.85092 0.86172 0.87787 0.88192 Alpha virt. eigenvalues -- 0.91194 0.92530 0.93492 0.93838 0.95112 Alpha virt. eigenvalues -- 0.97220 1.07067 1.12601 1.18342 1.21304 Alpha virt. eigenvalues -- 1.27396 1.34118 1.46807 1.47632 1.50812 Alpha virt. eigenvalues -- 1.51657 1.69098 1.70338 1.82010 1.84333 Alpha virt. eigenvalues -- 1.87779 1.89320 1.90651 2.00472 2.00660 Alpha virt. eigenvalues -- 2.01312 2.11768 2.14848 2.20284 2.21621 Alpha virt. eigenvalues -- 2.23171 2.33554 2.35166 2.44295 2.49112 Alpha virt. eigenvalues -- 2.54555 2.59222 2.63799 2.66348 2.69065 Alpha virt. eigenvalues -- 2.72071 2.98109 3.22048 4.07855 4.16281 Alpha virt. eigenvalues -- 4.17522 4.34686 4.40341 4.66777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827048 0.677119 -0.030214 0.418784 0.362078 -0.036256 2 C 0.677119 4.899030 -0.029668 -0.030214 -0.051075 0.359981 3 C -0.030214 -0.029668 4.899031 0.677119 0.006263 0.000067 4 C 0.418784 -0.030214 0.677119 4.827047 -0.049074 0.005726 5 H 0.362078 -0.051075 0.006263 -0.049074 0.619918 -0.008815 6 H -0.036256 0.359981 0.000067 0.005726 -0.008815 0.608639 7 H 0.005726 0.000067 0.359981 -0.036256 -0.000156 0.000008 8 H -0.049074 0.006263 -0.051075 0.362078 -0.005893 -0.000156 9 C -0.023972 0.371714 -0.026138 -0.032065 0.006707 -0.054527 10 H -0.001527 -0.033738 0.001562 0.001408 -0.000179 -0.000521 11 H -0.001538 -0.033750 0.001559 0.001411 -0.000179 -0.000514 12 C -0.032065 -0.026138 0.371714 -0.023972 -0.000128 0.004242 13 H 0.001411 0.001558 -0.033748 -0.001537 0.000012 -0.000127 14 H 0.001409 0.001562 -0.033740 -0.001528 0.000012 -0.000127 7 8 9 10 11 12 1 C 0.005726 -0.049074 -0.023972 -0.001527 -0.001538 -0.032065 2 C 0.000067 0.006263 0.371714 -0.033738 -0.033750 -0.026138 3 C 0.359981 -0.051075 -0.026138 0.001562 0.001559 0.371714 4 C -0.036256 0.362078 -0.032065 0.001408 0.001411 -0.023972 5 H -0.000156 -0.005893 0.006707 -0.000179 -0.000179 -0.000128 6 H 0.000008 -0.000156 -0.054527 -0.000521 -0.000514 0.004242 7 H 0.608639 -0.008815 0.004242 -0.000127 -0.000127 -0.054527 8 H -0.008815 0.619918 -0.000128 0.000012 0.000012 0.006707 9 C 0.004242 -0.000128 5.051455 0.366631 0.366630 0.340488 10 H -0.000127 0.000012 0.366631 0.597657 -0.042277 -0.030796 11 H -0.000127 0.000012 0.366630 -0.042277 0.597662 -0.030799 12 C -0.054527 0.006707 0.340488 -0.030796 -0.030799 5.051455 13 H -0.000514 -0.000179 -0.030798 -0.011789 0.004597 0.366628 14 H -0.000521 -0.000179 -0.030797 0.004592 -0.011789 0.366633 13 14 1 C 0.001411 0.001409 2 C 0.001558 0.001562 3 C -0.033748 -0.033740 4 C -0.001537 -0.001528 5 H 0.000012 0.000012 6 H -0.000127 -0.000127 7 H -0.000514 -0.000521 8 H -0.000179 -0.000179 9 C -0.030798 -0.030797 10 H -0.011789 0.004592 11 H 0.004597 -0.011789 12 C 0.366628 0.366633 13 H 0.597661 -0.042277 14 H -0.042277 0.597657 Mulliken atomic charges: 1 1 C -0.118928 2 C -0.112713 3 C -0.112713 4 C -0.118927 5 H 0.120509 6 H 0.122378 7 H 0.122378 8 H 0.120509 9 C -0.309443 10 H 0.149092 11 H 0.149104 12 C -0.309443 13 H 0.149103 14 H 0.149093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001581 2 C 0.009665 3 C 0.009665 4 C 0.001582 9 C -0.011247 12 C -0.011247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 519.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5484 Y= 0.0000 Z= 0.0000 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1315 YY= -34.4944 ZZ= -38.5449 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5921 YY= 1.2292 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0812 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1063 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7759 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6163 YYYY= -307.5339 ZZZZ= -53.1019 XXXY= 0.0000 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -0.0033 ZZZX= -0.0001 ZZZY= 0.0026 XXYY= -106.5857 XXZZ= -64.2187 YYZZ= -67.0367 XXYZ= -0.0033 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170843785813D+02 E-N=-9.739630025569D+02 KE= 2.310636769900D+02 1|1|UNPC-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H8|KM1710|06-Dec-2012|0||# op t b3lyp/6-31g(d)||Title Card Required||0,1|C,-2.3968992375,-1.20769692 7,-0.0000092488|C,-1.0576409063,-1.238898434,0.0004558673|C,-2.4877323 455,1.2383407896,-0.0014952871|C,-3.1304423781,0.0629646235,-0.0008957 294|H,-2.9680549266,-2.1332130474,0.000276724|H,-0.5297052325,-2.19099 80926,0.0011442012|H,-3.0482250542,2.17164535,-0.002229038|H,-4.217543 5326,0.0311821067,-0.0011058074|C,-0.2014678322,0.0060605469,0.0002122 406|H,0.4701679083,-0.037283484,-0.8690898087|H,0.4688407991,-0.036080 2523,0.8706063708|C,-0.9814682645,1.3571977158,-0.0013347249|H,-0.6827 950527,1.9587383356,-0.8717467669|H,-0.6830974548,1.9605039191,0.86795 02973||Version=EM64W-G09RevC.01|State=1-A|HF=-233.4158848|RMSD=3.241e- 009|RMSF=7.566e-005|Dipole=0.1868537,0.1078692,-0.000009|Quadrupole=1. 1162321,0.9813193,-2.0975513,0.1168129,0.0009025,-0.0018297|PG=C01 [X( C6H8)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 21:38:37 2012.