Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42194/Gau-4735.inp -scrdir=/home/scan-user-1/run/42194/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5369889.cx1/rwf ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------------------------------------------------ CYCLOADD_1_TSOPT(METHOD1)_IRC_51of51_Opt631G_Freq_distortOpt ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65136 1.30142 -0.23025 H 1.19027 2.15485 -0.63402 C -0.68557 1.30434 -0.13042 H -1.28064 2.16028 -0.45429 C -0.78039 -1.16836 -0.33093 H -1.32614 -2.13047 -0.02416 H -0.97805 -1.01899 -1.45579 C 0.77507 -1.27161 -0.06131 H 1.29163 -1.72295 -0.98645 H 0.99757 -1.99574 0.80466 C -1.38206 0.07646 0.40359 H -1.23548 -0.02743 1.49428 H -2.46683 0.12498 0.23699 C 1.42241 0.11025 0.28379 H 1.47546 0.20628 1.39446 H 2.4674 0.13415 -0.06249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 estimate D2E/DX2 ! ! R2 R(1,3) 1.3406 estimate D2E/DX2 ! ! R3 R(1,14) 1.5092 estimate D2E/DX2 ! ! R4 R(3,4) 1.0916 estimate D2E/DX2 ! ! R5 R(3,11) 1.5093 estimate D2E/DX2 ! ! R6 R(5,6) 1.1479 estimate D2E/DX2 ! ! R7 R(5,7) 1.1518 estimate D2E/DX2 ! ! R8 R(5,8) 1.582 estimate D2E/DX2 ! ! R9 R(5,11) 1.5656 estimate D2E/DX2 ! ! R10 R(8,9) 1.1517 estimate D2E/DX2 ! ! R11 R(8,10) 1.1506 estimate D2E/DX2 ! ! R12 R(8,14) 1.5645 estimate D2E/DX2 ! ! R13 R(11,12) 1.1054 estimate D2E/DX2 ! ! R14 R(11,13) 1.0986 estimate D2E/DX2 ! ! R15 R(14,15) 1.1161 estimate D2E/DX2 ! ! R16 R(14,16) 1.1011 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.3521 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.5287 estimate D2E/DX2 ! ! A3 A(3,1,14) 119.0679 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.5496 estimate D2E/DX2 ! ! A5 A(1,3,11) 118.9968 estimate D2E/DX2 ! ! A6 A(4,3,11) 119.4266 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.7439 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.5438 estimate D2E/DX2 ! ! A9 A(6,5,11) 110.9981 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0979 estimate D2E/DX2 ! ! A11 A(7,5,11) 106.8054 estimate D2E/DX2 ! ! A12 A(8,5,11) 110.4743 estimate D2E/DX2 ! ! A13 A(5,8,9) 109.2484 estimate D2E/DX2 ! ! A14 A(5,8,10) 111.0686 estimate D2E/DX2 ! ! A15 A(5,8,14) 112.7534 estimate D2E/DX2 ! ! A16 A(9,8,10) 105.736 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.7397 estimate D2E/DX2 ! ! A18 A(10,8,14) 108.0509 estimate D2E/DX2 ! ! A19 A(3,11,5) 107.6688 estimate D2E/DX2 ! ! A20 A(3,11,12) 111.3696 estimate D2E/DX2 ! ! A21 A(3,11,13) 111.4746 estimate D2E/DX2 ! ! A22 A(5,11,12) 109.7083 estimate D2E/DX2 ! ! A23 A(5,11,13) 110.0872 estimate D2E/DX2 ! ! A24 A(12,11,13) 106.5426 estimate D2E/DX2 ! ! A25 A(1,14,8) 114.243 estimate D2E/DX2 ! ! A26 A(1,14,15) 107.1776 estimate D2E/DX2 ! ! A27 A(1,14,16) 111.1379 estimate D2E/DX2 ! ! A28 A(8,14,15) 108.3713 estimate D2E/DX2 ! ! A29 A(8,14,16) 110.0278 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.425 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.2703 estimate D2E/DX2 ! ! D2 D(2,1,3,11) 178.3687 estimate D2E/DX2 ! ! D3 D(14,1,3,4) 177.6512 estimate D2E/DX2 ! ! D4 D(14,1,3,11) -4.2503 estimate D2E/DX2 ! ! D5 D(2,1,14,8) -140.7314 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 99.2025 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -15.5055 estimate D2E/DX2 ! ! D8 D(3,1,14,8) 41.8391 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -78.227 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 167.065 estimate D2E/DX2 ! ! D11 D(1,3,11,5) -47.1246 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 73.1866 estimate D2E/DX2 ! ! D13 D(1,3,11,13) -167.9655 estimate D2E/DX2 ! ! D14 D(4,3,11,5) 131.0149 estimate D2E/DX2 ! ! D15 D(4,3,11,12) -108.674 estimate D2E/DX2 ! ! D16 D(4,3,11,13) 10.174 estimate D2E/DX2 ! ! D17 D(6,5,8,9) 88.5899 estimate D2E/DX2 ! ! D18 D(6,5,8,10) -27.6648 estimate D2E/DX2 ! ! D19 D(6,5,8,14) -149.1079 estimate D2E/DX2 ! ! D20 D(7,5,8,9) -29.7223 estimate D2E/DX2 ! ! D21 D(7,5,8,10) -145.977 estimate D2E/DX2 ! ! D22 D(7,5,8,14) 92.5799 estimate D2E/DX2 ! ! D23 D(11,5,8,9) -147.4486 estimate D2E/DX2 ! ! D24 D(11,5,8,10) 96.2967 estimate D2E/DX2 ! ! D25 D(11,5,8,14) -25.1464 estimate D2E/DX2 ! ! D26 D(6,5,11,3) -175.7379 estimate D2E/DX2 ! ! D27 D(6,5,11,12) 62.9082 estimate D2E/DX2 ! ! D28 D(6,5,11,13) -54.0301 estimate D2E/DX2 ! ! D29 D(7,5,11,3) -59.7438 estimate D2E/DX2 ! ! D30 D(7,5,11,12) 178.9022 estimate D2E/DX2 ! ! D31 D(7,5,11,13) 61.9639 estimate D2E/DX2 ! ! D32 D(8,5,11,3) 59.987 estimate D2E/DX2 ! ! D33 D(8,5,11,12) -61.3669 estimate D2E/DX2 ! ! D34 D(8,5,11,13) -178.3052 estimate D2E/DX2 ! ! D35 D(5,8,14,1) -23.5713 estimate D2E/DX2 ! ! D36 D(5,8,14,15) 95.8248 estimate D2E/DX2 ! ! D37 D(5,8,14,16) -149.3812 estimate D2E/DX2 ! ! D38 D(9,8,14,1) 98.4544 estimate D2E/DX2 ! ! D39 D(9,8,14,15) -142.1496 estimate D2E/DX2 ! ! D40 D(9,8,14,16) -27.3556 estimate D2E/DX2 ! ! D41 D(10,8,14,1) -146.7112 estimate D2E/DX2 ! ! D42 D(10,8,14,15) -27.3151 estimate D2E/DX2 ! ! D43 D(10,8,14,16) 87.4789 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651356 1.301416 -0.230253 2 1 0 1.190266 2.154852 -0.634015 3 6 0 -0.685567 1.304342 -0.130420 4 1 0 -1.280644 2.160276 -0.454290 5 6 0 -0.780392 -1.168358 -0.330928 6 1 0 -1.326141 -2.130467 -0.024162 7 1 0 -0.978053 -1.018993 -1.455785 8 6 0 0.775066 -1.271608 -0.061312 9 1 0 1.291626 -1.722953 -0.986449 10 1 0 0.997568 -1.995742 0.804664 11 6 0 -1.382062 0.076464 0.403592 12 1 0 -1.235483 -0.027429 1.494278 13 1 0 -2.466825 0.124984 0.236993 14 6 0 1.422406 0.110251 0.283787 15 1 0 1.475455 0.206278 1.394458 16 1 0 2.467401 0.134151 -0.062493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087107 0.000000 3 C 1.340648 2.120312 0.000000 4 H 2.126137 2.477444 1.091619 0.000000 5 C 2.856540 3.875446 2.482628 3.368275 0.000000 6 H 3.966206 5.006814 3.495646 4.312488 1.147868 7 H 3.088883 3.930675 2.690730 3.346984 1.151817 8 C 2.581530 3.498715 2.962050 4.019727 1.582025 9 H 3.182544 3.895107 3.715722 4.688202 2.242887 10 H 3.473063 4.397085 3.820717 4.903846 2.266115 11 C 2.457042 3.466006 1.509291 2.255775 1.565602 12 H 2.880972 3.895669 2.171558 2.930019 2.200046 13 H 3.365318 4.272392 2.167662 2.455058 2.199846 14 C 1.509182 2.253141 2.457839 3.471864 2.620121 15 H 2.125595 2.827185 2.863741 3.851241 3.155222 16 H 2.165334 2.457833 3.363803 4.278613 3.509522 6 7 8 9 10 6 H 0.000000 7 H 1.845558 0.000000 8 C 2.270262 2.254284 0.000000 9 H 2.818646 2.422247 1.151705 0.000000 10 H 2.470775 3.157015 1.150561 1.835475 0.000000 11 C 2.248699 2.195571 2.585853 3.509804 3.180807 12 H 2.595505 3.122874 2.830221 3.926205 3.055543 13 H 2.540949 2.527968 3.542501 4.363214 4.101432 14 C 3.559517 3.172303 1.564505 2.234108 2.210658 15 H 3.914307 3.955360 2.189511 3.069926 2.329190 16 H 4.418249 3.891292 2.200036 2.384319 2.729252 11 12 13 14 15 11 C 0.000000 12 H 1.105385 0.000000 13 H 1.098554 1.766408 0.000000 14 C 2.807229 2.923802 3.889540 0.000000 15 H 3.027222 2.722824 4.109490 1.116076 0.000000 16 H 3.878006 4.020074 4.943315 1.101134 1.764048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329978 1.415922 -0.229111 2 1 0 -0.460024 2.416456 -0.633858 3 6 0 -1.362169 0.567098 -0.122259 4 1 0 -2.367763 0.847659 -0.441159 5 6 0 0.138046 -1.400295 -0.327587 6 1 0 0.331488 -2.489144 -0.020033 7 1 0 -0.115562 -1.412868 -1.451067 8 6 0 1.404624 -0.489064 -0.066359 9 1 0 2.085300 -0.509743 -0.995163 10 1 0 2.041951 -0.904309 0.796877 11 6 0 -1.114512 -0.822284 0.412757 12 1 0 -0.929431 -0.807231 1.502433 13 1 0 -1.982743 -1.475843 0.251957 14 6 0 1.025783 0.989232 0.278311 15 1 0 1.011562 1.098923 1.388893 16 1 0 1.814461 1.672450 -0.073395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849026 4.4708358 2.5820764 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.2373554010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.630951109 A.U. after 13 cycles Convg = 0.8401D-08 -V/T = 2.0119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19338 -10.19213 -10.18425 -10.18243 -10.17514 Alpha occ. eigenvalues -- -10.17402 -0.81887 -0.72715 -0.72257 -0.60985 Alpha occ. eigenvalues -- -0.58036 -0.49676 -0.48535 -0.45345 -0.39674 Alpha occ. eigenvalues -- -0.39021 -0.38804 -0.37079 -0.36514 -0.31873 Alpha occ. eigenvalues -- -0.30736 -0.29834 -0.23340 Alpha virt. eigenvalues -- 0.02640 0.08371 0.10743 0.12575 0.14120 Alpha virt. eigenvalues -- 0.14639 0.16373 0.17579 0.18124 0.19986 Alpha virt. eigenvalues -- 0.21189 0.21835 0.23551 0.25389 0.29424 Alpha virt. eigenvalues -- 0.36172 0.40723 0.50543 0.52426 0.55064 Alpha virt. eigenvalues -- 0.56727 0.58645 0.61006 0.61497 0.63311 Alpha virt. eigenvalues -- 0.64466 0.66726 0.68572 0.70517 0.72348 Alpha virt. eigenvalues -- 0.76837 0.81359 0.81966 0.82725 0.84918 Alpha virt. eigenvalues -- 0.85786 0.87517 0.87967 0.90096 0.90868 Alpha virt. eigenvalues -- 0.92845 0.94046 0.95094 1.02878 1.11018 Alpha virt. eigenvalues -- 1.13284 1.15950 1.29701 1.35819 1.40703 Alpha virt. eigenvalues -- 1.49021 1.52345 1.62258 1.64779 1.70939 Alpha virt. eigenvalues -- 1.75081 1.80227 1.85458 1.87829 1.89890 Alpha virt. eigenvalues -- 1.91339 1.94843 1.97068 2.04016 2.08344 Alpha virt. eigenvalues -- 2.12032 2.18468 2.22257 2.28186 2.30497 Alpha virt. eigenvalues -- 2.32850 2.37504 2.41269 2.42612 2.47968 Alpha virt. eigenvalues -- 2.56433 2.60761 2.64206 2.72221 2.86590 Alpha virt. eigenvalues -- 2.97253 4.09400 4.19636 4.22605 4.39525 Alpha virt. eigenvalues -- 4.45074 4.62467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863137 0.365733 0.694040 -0.040796 -0.015757 0.000659 2 H 0.365733 0.605473 -0.042329 -0.007891 -0.000182 0.000009 3 C 0.694040 -0.042329 4.881136 0.366261 -0.042471 0.004724 4 H -0.040796 -0.007891 0.366261 0.604962 0.003233 -0.000136 5 C -0.015757 -0.000182 -0.042471 0.003233 5.020436 0.355530 6 H 0.000659 0.000009 0.004724 -0.000136 0.355530 0.619457 7 H 0.002490 -0.000128 -0.002599 0.000589 0.368935 -0.034350 8 C -0.034485 0.003844 -0.022652 0.000021 0.365186 -0.030970 9 H -0.000534 -0.000033 0.000732 0.000017 -0.032005 0.002269 10 H 0.003088 -0.000132 0.000654 0.000011 -0.031650 -0.006313 11 C -0.050164 0.006399 0.382629 -0.052394 0.367086 -0.031401 12 H -0.010206 -0.000179 -0.032512 0.003698 -0.038240 -0.002029 13 H 0.004993 -0.000146 -0.030099 -0.005834 -0.028844 -0.002258 14 C 0.389226 -0.051899 -0.042030 0.006037 -0.043821 0.003449 15 H -0.039925 0.003458 -0.010753 -0.000128 -0.001608 0.000113 16 H -0.028746 -0.005154 0.004752 -0.000157 0.003816 -0.000103 7 8 9 10 11 12 1 C 0.002490 -0.034485 -0.000534 0.003088 -0.050164 -0.010206 2 H -0.000128 0.003844 -0.000033 -0.000132 0.006399 -0.000179 3 C -0.002599 -0.022652 0.000732 0.000654 0.382629 -0.032512 4 H 0.000589 0.000021 0.000017 0.000011 -0.052394 0.003698 5 C 0.368935 0.365186 -0.032005 -0.031650 0.367086 -0.038240 6 H -0.034350 -0.030970 0.002269 -0.006313 -0.031401 -0.002029 7 H 0.612469 -0.033867 -0.007067 0.004200 -0.042270 0.005359 8 C -0.033867 5.036840 0.367868 0.359738 -0.039714 -0.006691 9 H -0.007067 0.367868 0.610219 -0.035390 0.003452 0.000071 10 H 0.004200 0.359738 -0.035390 0.621223 -0.000964 0.002412 11 C -0.042270 -0.039714 0.003452 -0.000964 5.042810 0.364123 12 H 0.005359 -0.006691 0.000071 0.002412 0.364123 0.602806 13 H -0.003530 0.004343 -0.000140 -0.000115 0.367609 -0.038956 14 C -0.000061 0.348603 -0.034296 -0.033368 -0.021773 0.002721 15 H -0.000010 -0.038018 0.004573 -0.008599 0.002701 0.003547 16 H -0.000119 -0.030725 -0.008499 0.002247 0.000293 -0.000099 13 14 15 16 1 C 0.004993 0.389226 -0.039925 -0.028746 2 H -0.000146 -0.051899 0.003458 -0.005154 3 C -0.030099 -0.042030 -0.010753 0.004752 4 H -0.005834 0.006037 -0.000128 -0.000157 5 C -0.028844 -0.043821 -0.001608 0.003816 6 H -0.002258 0.003449 0.000113 -0.000103 7 H -0.003530 -0.000061 -0.000010 -0.000119 8 C 0.004343 0.348603 -0.038018 -0.030725 9 H -0.000140 -0.034296 0.004573 -0.008499 10 H -0.000115 -0.033368 -0.008599 0.002247 11 C 0.367609 -0.021773 0.002701 0.000293 12 H -0.038956 0.002721 0.003547 -0.000099 13 H 0.597460 0.000245 -0.000084 -0.000001 14 C 0.000245 5.043117 0.371876 0.366804 15 H -0.000084 0.371876 0.603416 -0.039087 16 H -0.000001 0.366804 -0.039087 0.597075 Mulliken atomic charges: 1 1 C -0.102755 2 H 0.123158 3 C -0.109485 4 H 0.122507 5 C -0.249646 6 H 0.121350 7 H 0.129958 8 C -0.249321 9 H 0.128763 10 H 0.122958 11 C -0.298423 12 H 0.144174 13 H 0.135358 14 C -0.304829 15 H 0.148529 16 H 0.137703 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020403 3 C 0.013022 5 C 0.001662 8 C 0.002401 11 C -0.018891 14 C -0.018597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 556.0107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0946 Y= -0.0466 Z= 0.1162 Tot= 0.1570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4651 YY= -37.8118 ZZ= -38.7056 XY= 0.7499 XZ= 0.4162 YZ= -0.7226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5291 YY= 0.1824 ZZ= -0.7114 XY= 0.7499 XZ= 0.4162 YZ= -0.7226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4825 YYY= 2.7731 ZZZ= 1.5945 XYY= -0.0130 XXY= 0.5597 XXZ= -1.4334 XZZ= 1.2860 YZZ= -0.6609 YYZ= -1.3769 XYZ= 0.4074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.9049 YYYY= -326.3962 ZZZZ= -90.9941 XXXY= 1.8393 XXXZ= 2.2610 YYYX= 1.6691 YYYZ= -6.8267 ZZZX= -0.2195 ZZZY= 1.0381 XXYY= -111.5222 XXZZ= -72.3922 YYZZ= -72.5272 XXYZ= -2.5555 YYXZ= 2.0094 ZZXY= 0.5618 N-N= 2.342373554010D+02 E-N=-1.010417928355D+03 KE= 2.318685017902D+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 -0.006451729 -0.001905105 0.000520908 2 1 0.000727250 0.000228625 -0.000069133 3 6 0.002724771 0.003080803 0.001671832 4 1 0.001499224 -0.001723313 0.000373154 5 6 -0.005667116 -0.011598668 -0.009843310 6 1 0.015311220 0.023349763 -0.007127989 7 1 0.006467563 -0.005501677 0.029817240 8 6 0.003672332 -0.023731427 -0.006152305 9 1 -0.014222072 0.011846614 0.024413141 10 1 -0.008005584 0.017732974 -0.022833413 11 6 -0.000180251 -0.008638229 -0.007002668 12 1 0.000177149 0.000094775 -0.002774419 13 1 0.001882669 0.000145777 0.000189519 14 6 0.005199127 -0.001133321 0.006632593 15 1 0.000237172 -0.001934886 -0.008814962 16 1 -0.003371726 -0.000312707 0.000999812 ------------------------------------------------------------------- Cartesian Forces: Max 0.029817240 RMS 0.010083691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030946063 RMS 0.006954421 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00739 0.01235 0.01281 0.01750 Eigenvalues --- 0.02790 0.03099 0.03686 0.04629 0.04796 Eigenvalues --- 0.05240 0.05713 0.06125 0.07405 0.07958 Eigenvalues --- 0.08322 0.08600 0.09550 0.09806 0.11573 Eigenvalues --- 0.12346 0.15978 0.15992 0.18860 0.19996 Eigenvalues --- 0.21885 0.24443 0.25124 0.26189 0.28545 Eigenvalues --- 0.28555 0.28657 0.28898 0.29688 0.30985 Eigenvalues --- 0.31965 0.33094 0.33557 0.33843 0.34626 Eigenvalues --- 0.35149 0.54421 RFO step: Lambda=-1.49882711D-02 EMin= 3.01906579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03348582 RMS(Int)= 0.00049425 Iteration 2 RMS(Cart)= 0.00054669 RMS(Int)= 0.00009500 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05433 0.00057 0.00000 0.00154 0.00154 2.05588 R2 2.53346 -0.00427 0.00000 -0.00682 -0.00682 2.52664 R3 2.85194 -0.00017 0.00000 0.00003 0.00006 2.85200 R4 2.06286 -0.00228 0.00000 -0.00631 -0.00631 2.05655 R5 2.85215 -0.00023 0.00000 -0.00036 -0.00040 2.85175 R6 2.16916 -0.02875 0.00000 -0.09459 -0.09459 2.07456 R7 2.17662 -0.03095 0.00000 -0.10300 -0.10300 2.07362 R8 2.98959 -0.01865 0.00000 -0.07138 -0.07137 2.91822 R9 2.95856 -0.01033 0.00000 -0.03687 -0.03691 2.92164 R10 2.17641 -0.03063 0.00000 -0.10193 -0.10193 2.07448 R11 2.17425 -0.02989 0.00000 -0.09913 -0.09913 2.07511 R12 2.95649 -0.00379 0.00000 -0.01444 -0.01439 2.94209 R13 2.08887 -0.00272 0.00000 -0.00787 -0.00787 2.08101 R14 2.07597 -0.00188 0.00000 -0.00532 -0.00532 2.07064 R15 2.10908 -0.00893 0.00000 -0.02668 -0.02668 2.08240 R16 2.08084 -0.00352 0.00000 -0.01004 -0.01004 2.07080 A1 2.11799 0.00049 0.00000 0.00010 0.00017 2.11817 A2 2.08617 -0.00060 0.00000 -0.00599 -0.00591 2.08026 A3 2.07813 0.00015 0.00000 0.00635 0.00613 2.08426 A4 2.12144 0.00045 0.00000 -0.00174 -0.00166 2.11978 A5 2.07689 -0.00161 0.00000 -0.00089 -0.00119 2.07570 A6 2.08439 0.00113 0.00000 0.00212 0.00220 2.08658 A7 1.86303 0.00067 0.00000 -0.00151 -0.00179 1.86125 A8 1.94681 -0.00224 0.00000 -0.01570 -0.01583 1.93098 A9 1.93728 0.00014 0.00000 0.00449 0.00464 1.94192 A10 1.92157 -0.00187 0.00000 -0.01797 -0.01818 1.90339 A11 1.86411 -0.00019 0.00000 0.00657 0.00674 1.87084 A12 1.92814 0.00344 0.00000 0.02374 0.02367 1.95181 A13 1.90674 -0.00103 0.00000 -0.00768 -0.00781 1.89894 A14 1.93851 -0.00254 0.00000 -0.02041 -0.02044 1.91807 A15 1.96792 0.00274 0.00000 0.01688 0.01681 1.98472 A16 1.84544 0.00057 0.00000 0.00004 -0.00013 1.84531 A17 1.91532 -0.00014 0.00000 0.00252 0.00259 1.91790 A18 1.88584 0.00028 0.00000 0.00782 0.00795 1.89379 A19 1.87917 0.00035 0.00000 0.01075 0.01045 1.88963 A20 1.94377 -0.00033 0.00000 -0.01191 -0.01186 1.93191 A21 1.94560 0.00000 0.00000 0.00522 0.00522 1.95082 A22 1.91477 -0.00128 0.00000 -0.01233 -0.01224 1.90253 A23 1.92138 0.00099 0.00000 0.00653 0.00650 1.92788 A24 1.85952 0.00026 0.00000 0.00133 0.00133 1.86085 A25 1.99392 -0.00286 0.00000 -0.00900 -0.00907 1.98485 A26 1.87060 0.00177 0.00000 0.00867 0.00861 1.87921 A27 1.93972 0.00097 0.00000 0.00540 0.00545 1.94517 A28 1.89144 -0.00076 0.00000 -0.00705 -0.00700 1.88443 A29 1.92035 0.00145 0.00000 0.00327 0.00330 1.92364 A30 1.84001 -0.00044 0.00000 -0.00091 -0.00094 1.83907 D1 0.00472 0.00009 0.00000 0.00341 0.00339 0.00811 D2 3.11312 -0.00110 0.00000 -0.01463 -0.01462 3.09851 D3 3.10060 0.00086 0.00000 0.01486 0.01485 3.11545 D4 -0.07418 -0.00033 0.00000 -0.00318 -0.00315 -0.07734 D5 -2.45623 -0.00104 0.00000 -0.01250 -0.01252 -2.46874 D6 1.73141 0.00045 0.00000 -0.00412 -0.00409 1.72732 D7 -0.27062 -0.00054 0.00000 -0.01076 -0.01078 -0.28140 D8 0.73023 -0.00182 0.00000 -0.02389 -0.02388 0.70635 D9 -1.36532 -0.00034 0.00000 -0.01552 -0.01545 -1.38077 D10 2.91583 -0.00132 0.00000 -0.02215 -0.02214 2.89369 D11 -0.82248 0.00235 0.00000 0.03474 0.03478 -0.78770 D12 1.27735 0.00081 0.00000 0.01934 0.01931 1.29666 D13 -2.93155 0.00091 0.00000 0.01656 0.01655 -2.91500 D14 2.28664 0.00117 0.00000 0.01702 0.01705 2.30369 D15 -1.89672 -0.00038 0.00000 0.00162 0.00158 -1.89514 D16 0.17757 -0.00028 0.00000 -0.00116 -0.00118 0.17639 D17 1.54619 -0.00121 0.00000 -0.00481 -0.00460 1.54159 D18 -0.48284 0.00018 0.00000 0.01159 0.01162 -0.47122 D19 -2.60242 -0.00027 0.00000 0.00435 0.00451 -2.59791 D20 -0.51875 0.00057 0.00000 0.01853 0.01846 -0.50030 D21 -2.54778 0.00196 0.00000 0.03493 0.03468 -2.51310 D22 1.61582 0.00151 0.00000 0.02769 0.02757 1.64339 D23 -2.57346 -0.00014 0.00000 0.00702 0.00714 -2.56632 D24 1.68069 0.00125 0.00000 0.02342 0.02336 1.70406 D25 -0.43889 0.00080 0.00000 0.01618 0.01626 -0.42263 D26 -3.06720 -0.00113 0.00000 -0.03373 -0.03375 -3.10096 D27 1.09795 -0.00018 0.00000 -0.01854 -0.01848 1.07947 D28 -0.94300 -0.00032 0.00000 -0.01669 -0.01663 -0.95963 D29 -1.04273 -0.00037 0.00000 -0.02940 -0.02952 -1.07224 D30 3.12243 0.00058 0.00000 -0.01422 -0.01425 3.10818 D31 1.08147 0.00044 0.00000 -0.01237 -0.01240 1.06908 D32 1.04697 -0.00082 0.00000 -0.03380 -0.03392 1.01306 D33 -1.07105 0.00013 0.00000 -0.01862 -0.01865 -1.08970 D34 -3.11201 0.00000 0.00000 -0.01676 -0.01679 -3.12881 D35 -0.41140 -0.00029 0.00000 0.00737 0.00745 -0.40395 D36 1.67246 -0.00040 0.00000 0.00768 0.00774 1.68020 D37 -2.60719 -0.00056 0.00000 0.00443 0.00448 -2.60271 D38 1.71835 0.00017 0.00000 0.01090 0.01094 1.72930 D39 -2.48098 0.00006 0.00000 0.01121 0.01124 -2.46974 D40 -0.47744 -0.00011 0.00000 0.00796 0.00798 -0.46946 D41 -2.56059 0.00092 0.00000 0.01655 0.01655 -2.54405 D42 -0.47674 0.00082 0.00000 0.01685 0.01684 -0.45990 D43 1.52679 0.00065 0.00000 0.01360 0.01358 1.54038 Item Value Threshold Converged? Maximum Force 0.030946 0.000450 NO RMS Force 0.006954 0.000300 NO Maximum Displacement 0.120860 0.001800 NO RMS Displacement 0.033498 0.001200 NO Predicted change in Energy=-7.972056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649082 1.299772 -0.218459 2 1 0 1.190893 2.154702 -0.617349 3 6 0 -0.684593 1.303672 -0.123769 4 1 0 -1.274505 2.158408 -0.449018 5 6 0 -0.763443 -1.163590 -0.315379 6 1 0 -1.265912 -2.090768 -0.010330 7 1 0 -0.942647 -1.048550 -1.391829 8 6 0 0.757266 -1.260897 -0.064977 9 1 0 1.234650 -1.697408 -0.951915 10 1 0 0.956706 -1.962342 0.756016 11 6 0 -1.383885 0.067058 0.385249 12 1 0 -1.250879 -0.034952 1.473638 13 1 0 -2.463766 0.107060 0.203883 14 6 0 1.424013 0.103583 0.277873 15 1 0 1.493657 0.181837 1.374839 16 1 0 2.459340 0.119882 -0.080807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087924 0.000000 3 C 1.337038 2.117858 0.000000 4 H 2.119104 2.471140 1.088282 0.000000 5 C 2.841262 3.862859 2.475947 3.363736 0.000000 6 H 3.899523 4.942507 3.445725 4.271770 1.097811 7 H 3.070018 3.925893 2.684682 3.359108 1.097311 8 C 2.567545 3.487042 2.942691 3.995902 1.544256 9 H 3.140690 3.866859 3.657294 4.627751 2.163912 10 H 3.418423 4.346380 3.759618 4.838490 2.178257 11 C 2.452957 3.463082 1.509080 2.254265 1.546067 12 H 2.873070 3.889609 2.159700 2.916846 2.170715 13 H 3.360173 4.268934 2.169030 2.459401 2.185243 14 C 1.509215 2.250079 2.459217 3.468815 2.596659 15 H 2.121717 2.820049 2.872127 3.859535 3.124342 16 H 2.165207 2.457097 3.359690 4.269984 3.476874 6 7 8 9 10 6 H 0.000000 7 H 1.760470 0.000000 8 C 2.187447 2.166871 0.000000 9 H 2.700764 2.314122 1.097768 0.000000 10 H 2.354530 3.009284 1.098103 1.750563 0.000000 11 C 2.196955 2.144127 2.559433 3.429005 3.119983 12 H 2.535502 3.055043 2.811215 3.850315 3.017158 13 H 2.512208 2.489083 3.509793 4.274373 4.035704 14 C 3.483380 3.117112 1.556889 2.189019 2.171415 15 H 3.833881 3.886370 2.167215 3.002071 2.295378 16 H 4.332372 3.828514 2.191770 2.358227 2.700711 11 12 13 14 15 11 C 0.000000 12 H 1.101221 0.000000 13 H 1.095737 1.761687 0.000000 14 C 2.810187 2.933274 3.888485 0.000000 15 H 3.045112 2.754857 4.127702 1.101957 0.000000 16 H 3.871740 4.025668 4.931348 1.095819 1.747938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354263 1.408087 -0.216723 2 1 0 -0.499629 2.409737 -0.615653 3 6 0 -1.370259 0.544722 -0.116610 4 1 0 -2.375529 0.811073 -0.437305 5 6 0 0.171694 -1.382371 -0.314118 6 1 0 0.393460 -2.413456 -0.009370 7 1 0 -0.044362 -1.412104 -1.389538 8 6 0 1.392191 -0.468266 -0.070139 9 1 0 2.034495 -0.490637 -0.960105 10 1 0 2.003369 -0.871383 0.748267 11 6 0 -1.096142 -0.849327 0.392124 12 1 0 -0.923616 -0.839690 1.479703 13 1 0 -1.943952 -1.520573 0.215245 14 6 0 1.014292 1.002465 0.273440 15 1 0 1.021584 1.107991 1.370309 16 1 0 1.789103 1.687180 -0.089398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6596143 4.5490171 2.6076940 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4143550313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638960150 A.U. after 11 cycles Convg = 0.7202D-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 -0.000704020 -0.000625153 -0.000385113 2 1 0.000248700 0.000327233 0.000433653 3 6 -0.000086249 0.000760145 0.000369314 4 1 0.000149849 0.000140614 0.000228414 5 6 -0.000815229 0.001037519 -0.001204832 6 1 0.000541364 0.000792115 0.000874045 7 1 -0.000674896 -0.000449870 0.000480079 8 6 0.000268175 -0.003242006 -0.000329211 9 1 0.000040309 0.001143731 0.000634126 10 1 -0.000104033 0.000907637 -0.000174219 11 6 -0.000228750 -0.002531734 -0.001632849 12 1 -0.000822649 0.000527686 0.000589758 13 1 0.000087527 0.000593540 -0.000171953 14 6 0.001792802 0.000268236 0.001544539 15 1 0.000577222 0.000039366 -0.000620056 16 1 -0.000270122 0.000310941 -0.000635696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242006 RMS 0.000901693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001408446 RMS 0.000426164 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.01D-03 DEPred=-7.97D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5752D-01 Trust test= 1.00D+00 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00710 0.01232 0.01279 0.01749 Eigenvalues --- 0.02782 0.03025 0.03631 0.04557 0.04778 Eigenvalues --- 0.05197 0.05722 0.06096 0.07536 0.08189 Eigenvalues --- 0.08511 0.08691 0.09501 0.09839 0.11653 Eigenvalues --- 0.12406 0.15972 0.15989 0.19042 0.20128 Eigenvalues --- 0.21813 0.24782 0.25057 0.26212 0.28518 Eigenvalues --- 0.28619 0.28806 0.29306 0.29712 0.31115 Eigenvalues --- 0.31931 0.33130 0.33561 0.33843 0.34627 Eigenvalues --- 0.35149 0.54488 RFO step: Lambda=-4.60861384D-04 EMin= 2.96824887D-03 Quartic linear search produced a step of 0.02268. Iteration 1 RMS(Cart)= 0.02686159 RMS(Int)= 0.00036515 Iteration 2 RMS(Cart)= 0.00043332 RMS(Int)= 0.00007775 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00022 0.00004 0.00062 0.00066 2.05654 R2 2.52664 0.00051 -0.00015 0.00072 0.00057 2.52720 R3 2.85200 0.00052 0.00000 0.00082 0.00082 2.85283 R4 2.05655 -0.00004 -0.00014 -0.00002 -0.00016 2.05639 R5 2.85175 0.00052 -0.00001 0.00208 0.00207 2.85382 R6 2.07456 -0.00067 -0.00215 -0.00091 -0.00305 2.07151 R7 2.07362 -0.00041 -0.00234 0.00013 -0.00221 2.07141 R8 2.91822 0.00141 -0.00162 0.00760 0.00599 2.92421 R9 2.92164 -0.00076 -0.00084 -0.00142 -0.00231 2.91934 R10 2.07448 -0.00095 -0.00231 -0.00181 -0.00412 2.07036 R11 2.07511 -0.00073 -0.00225 -0.00106 -0.00330 2.07181 R12 2.94209 0.00110 -0.00033 0.00400 0.00371 2.94581 R13 2.08101 0.00044 -0.00018 0.00147 0.00129 2.08229 R14 2.07064 -0.00004 -0.00012 -0.00003 -0.00015 2.07049 R15 2.08240 -0.00058 -0.00061 -0.00145 -0.00206 2.08034 R16 2.07080 -0.00004 -0.00023 0.00002 -0.00020 2.07059 A1 2.11817 -0.00027 0.00000 -0.00462 -0.00451 2.11366 A2 2.08026 -0.00054 -0.00013 -0.00617 -0.00619 2.07406 A3 2.08426 0.00081 0.00014 0.01072 0.01065 2.09491 A4 2.11978 -0.00015 -0.00004 -0.00542 -0.00535 2.11443 A5 2.07570 0.00001 -0.00003 0.00896 0.00872 2.08442 A6 2.08658 0.00014 0.00005 -0.00358 -0.00342 2.08316 A7 1.86125 0.00019 -0.00004 0.00023 0.00017 1.86142 A8 1.93098 -0.00017 -0.00036 -0.00932 -0.00957 1.92141 A9 1.94192 -0.00044 0.00011 -0.01227 -0.01202 1.92990 A10 1.90339 0.00005 -0.00041 0.00835 0.00793 1.91132 A11 1.87084 -0.00031 0.00015 0.00235 0.00241 1.87326 A12 1.95181 0.00066 0.00054 0.01103 0.01126 1.96307 A13 1.89894 0.00013 -0.00018 0.00111 0.00098 1.89991 A14 1.91807 0.00043 -0.00046 0.00124 0.00087 1.91894 A15 1.98472 -0.00006 0.00038 0.00752 0.00773 1.99246 A16 1.84531 0.00026 0.00000 0.00395 0.00389 1.84919 A17 1.91790 -0.00032 0.00006 -0.00824 -0.00810 1.90980 A18 1.89379 -0.00042 0.00018 -0.00583 -0.00565 1.88815 A19 1.88963 -0.00012 0.00024 0.01081 0.01076 1.90039 A20 1.93191 -0.00046 -0.00027 -0.00341 -0.00366 1.92825 A21 1.95082 -0.00007 0.00012 -0.00770 -0.00753 1.94328 A22 1.90253 0.00051 -0.00028 0.00472 0.00446 1.90699 A23 1.92788 0.00043 0.00015 0.00093 0.00123 1.92912 A24 1.86085 -0.00028 0.00003 -0.00537 -0.00541 1.85544 A25 1.98485 -0.00072 -0.00021 0.00168 0.00131 1.98616 A26 1.87921 0.00019 0.00020 0.00354 0.00374 1.88294 A27 1.94517 -0.00003 0.00012 -0.00749 -0.00729 1.93788 A28 1.88443 0.00018 -0.00016 0.00371 0.00357 1.88801 A29 1.92364 0.00052 0.00007 -0.00109 -0.00098 1.92267 A30 1.83907 -0.00011 -0.00002 0.00008 0.00005 1.83912 D1 0.00811 0.00002 0.00008 0.00342 0.00354 0.01164 D2 3.09851 -0.00014 -0.00033 0.00244 0.00211 3.10062 D3 3.11545 0.00000 0.00034 0.00121 0.00161 3.11706 D4 -0.07734 -0.00015 -0.00007 0.00022 0.00018 -0.07715 D5 -2.46874 -0.00042 -0.00028 -0.03201 -0.03230 -2.50104 D6 1.72732 -0.00034 -0.00009 -0.04012 -0.04018 1.68714 D7 -0.28140 -0.00031 -0.00024 -0.03827 -0.03850 -0.31990 D8 0.70635 -0.00041 -0.00054 -0.02986 -0.03044 0.67591 D9 -1.38077 -0.00033 -0.00035 -0.03798 -0.03832 -1.41909 D10 2.89369 -0.00030 -0.00050 -0.03613 -0.03664 2.85705 D11 -0.78770 0.00037 0.00079 0.03092 0.03181 -0.75589 D12 1.29666 0.00065 0.00044 0.04136 0.04180 1.33845 D13 -2.91500 -0.00004 0.00038 0.02736 0.02784 -2.88716 D14 2.30369 0.00021 0.00039 0.02989 0.03034 2.33404 D15 -1.89514 0.00049 0.00004 0.04033 0.04033 -1.85481 D16 0.17639 -0.00020 -0.00003 0.02633 0.02637 0.20276 D17 1.54159 0.00064 -0.00010 0.02939 0.02933 1.57091 D18 -0.47122 0.00002 0.00026 0.02337 0.02364 -0.44758 D19 -2.59791 0.00029 0.00010 0.02475 0.02491 -2.57300 D20 -0.50030 0.00048 0.00042 0.02952 0.02997 -0.47033 D21 -2.51310 -0.00014 0.00079 0.02349 0.02428 -2.48882 D22 1.64339 0.00013 0.00063 0.02488 0.02555 1.66894 D23 -2.56632 0.00043 0.00016 0.01453 0.01473 -2.55159 D24 1.70406 -0.00020 0.00053 0.00851 0.00904 1.71310 D25 -0.42263 0.00008 0.00037 0.00989 0.01031 -0.41232 D26 -3.10096 -0.00047 -0.00077 -0.05110 -0.05189 3.13034 D27 1.07947 -0.00015 -0.00042 -0.05617 -0.05658 1.02289 D28 -0.95963 -0.00036 -0.00038 -0.05298 -0.05338 -1.01301 D29 -1.07224 -0.00067 -0.00067 -0.05604 -0.05670 -1.12894 D30 3.10818 -0.00034 -0.00032 -0.06110 -0.06139 3.04679 D31 1.06908 -0.00055 -0.00028 -0.05792 -0.05819 1.01089 D32 1.01306 -0.00041 -0.00077 -0.03790 -0.03867 0.97438 D33 -1.08970 -0.00009 -0.00042 -0.04297 -0.04337 -1.13307 D34 -3.12881 -0.00030 -0.00038 -0.03978 -0.04016 3.11422 D35 -0.40395 0.00032 0.00017 0.02164 0.02187 -0.38208 D36 1.68020 0.00024 0.00018 0.02968 0.02986 1.71006 D37 -2.60271 0.00049 0.00010 0.03125 0.03139 -2.57132 D38 1.72930 0.00021 0.00025 0.02222 0.02249 1.75178 D39 -2.46974 0.00013 0.00025 0.03026 0.03048 -2.43926 D40 -0.46946 0.00039 0.00018 0.03184 0.03201 -0.43746 D41 -2.54405 0.00012 0.00038 0.01924 0.01968 -2.52437 D42 -0.45990 0.00004 0.00038 0.02727 0.02768 -0.43222 D43 1.54038 0.00030 0.00031 0.02885 0.02920 1.56958 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.107546 0.001800 NO RMS Displacement 0.026807 0.001200 NO Predicted change in Energy=-2.659942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651382 1.302691 -0.201890 2 1 0 1.192128 2.168056 -0.580140 3 6 0 -0.682971 1.306677 -0.112682 4 1 0 -1.265442 2.170904 -0.425748 5 6 0 -0.764943 -1.169598 -0.309427 6 1 0 -1.257122 -2.088733 0.029092 7 1 0 -0.958326 -1.087669 -1.385260 8 6 0 0.760108 -1.261964 -0.064027 9 1 0 1.235546 -1.697579 -0.949751 10 1 0 0.965031 -1.955683 0.759838 11 6 0 -1.398244 0.066289 0.367379 12 1 0 -1.307790 -0.031956 1.461159 13 1 0 -2.471102 0.115568 0.150563 14 6 0 1.436477 0.102396 0.269239 15 1 0 1.541981 0.175350 1.362610 16 1 0 2.459263 0.122716 -0.123290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088272 0.000000 3 C 1.337338 2.115771 0.000000 4 H 2.116157 2.462416 1.088196 0.000000 5 C 2.851272 3.878575 2.485431 3.379790 0.000000 6 H 3.898397 4.948762 3.446529 4.283860 1.096196 7 H 3.115340 3.984020 2.725467 3.410760 1.096141 8 C 2.570658 3.495433 2.946653 4.002284 1.547428 9 H 3.146770 3.883508 3.661550 4.636235 2.165810 10 H 3.411788 4.341928 3.757685 4.838321 2.180382 11 C 2.460431 3.467743 1.510178 2.253018 1.544847 12 H 2.895750 3.905962 2.158544 2.900828 2.173450 13 H 3.359076 4.262146 2.164590 2.451562 2.184999 14 C 1.509650 2.246798 2.467431 3.473053 2.607503 15 H 2.124081 2.804915 2.899448 3.880989 3.150633 16 H 2.160313 2.449032 3.357903 4.261453 3.478538 6 7 8 9 10 6 H 0.000000 7 H 1.758352 0.000000 8 C 2.182071 2.174638 0.000000 9 H 2.706387 2.318346 1.095586 0.000000 10 H 2.343002 3.009019 1.096354 1.749998 0.000000 11 C 2.185972 2.144036 2.570768 3.432624 3.134879 12 H 2.506734 3.055937 2.848739 3.880121 3.059133 13 H 2.519413 2.468810 3.519142 4.270530 4.058116 14 C 3.480545 3.144631 1.558853 2.183168 2.167635 15 H 3.839182 3.923969 2.170827 2.991451 2.288560 16 H 4.327268 3.838947 2.192711 2.343928 2.707839 11 12 13 14 15 11 C 0.000000 12 H 1.101902 0.000000 13 H 1.095656 1.758613 0.000000 14 C 2.836649 2.994950 3.909403 0.000000 15 H 3.106010 2.859000 4.192548 1.100869 0.000000 16 H 3.888997 4.089632 4.937970 1.095712 1.747019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034580 1.454437 -0.207368 2 1 0 0.039224 2.470571 -0.589941 3 6 0 -1.216708 0.836495 -0.111488 4 1 0 -2.135923 1.328448 -0.423250 5 6 0 -0.135925 -1.393421 -0.303184 6 1 0 -0.141842 -2.434655 0.039514 7 1 0 -0.349032 -1.415344 -1.378187 8 6 0 1.257303 -0.763473 -0.065252 9 1 0 1.877809 -0.930865 -0.952529 10 1 0 1.764834 -1.278470 0.758874 11 6 0 -1.269794 -0.592373 0.374469 12 1 0 -1.140087 -0.632780 1.467965 13 1 0 -2.242757 -1.049603 0.162937 14 6 0 1.221088 0.760198 0.262069 15 1 0 1.284326 0.878273 1.354759 16 1 0 2.115146 1.253242 -0.135615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282986 4.5466195 2.5826091 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9875913764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639296961 A.U. after 14 cycles Convg = 0.3309D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968935 -0.000700933 -0.000161746 2 1 0.000125084 0.000273182 0.000489932 3 6 0.000311783 -0.000268719 -0.000413375 4 1 0.000025927 0.000259210 0.000373724 5 6 -0.000153845 0.000844016 0.000518512 6 1 -0.000188188 -0.000318332 0.000312903 7 1 0.000112131 -0.000065208 -0.000249862 8 6 -0.000361417 -0.000221918 0.000172390 9 1 0.000074012 0.000074288 -0.000298927 10 1 -0.000299916 -0.000203287 0.000138522 11 6 0.001019530 -0.000547667 -0.000384973 12 1 -0.000405081 0.000251993 0.000123083 13 1 -0.000066500 -0.000042388 -0.000392784 14 6 0.000405741 0.000411924 0.000278403 15 1 0.000399474 0.000177112 -0.000037204 16 1 -0.000029801 0.000076728 -0.000468597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019530 RMS 0.000377353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000772458 RMS 0.000204850 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.37D-04 DEPred=-2.66D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8084D-01 Trust test= 1.27D+00 RLast= 2.27D-01 DXMaxT set to 6.81D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.00407 0.01227 0.01359 0.01749 Eigenvalues --- 0.02744 0.03051 0.03627 0.04529 0.04765 Eigenvalues --- 0.05140 0.05672 0.05998 0.07667 0.08284 Eigenvalues --- 0.08680 0.09006 0.09527 0.09881 0.11731 Eigenvalues --- 0.12446 0.15964 0.15985 0.19199 0.20252 Eigenvalues --- 0.21625 0.24648 0.25179 0.26221 0.28571 Eigenvalues --- 0.28619 0.28802 0.29782 0.30761 0.31451 Eigenvalues --- 0.32122 0.33123 0.33599 0.33879 0.34643 Eigenvalues --- 0.35143 0.54871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.27076082D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65746 -0.65746 Iteration 1 RMS(Cart)= 0.03247537 RMS(Int)= 0.00056017 Iteration 2 RMS(Cart)= 0.00066610 RMS(Int)= 0.00014799 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05654 0.00011 0.00043 0.00030 0.00074 2.05727 R2 2.52720 -0.00054 0.00037 -0.00180 -0.00143 2.52577 R3 2.85283 -0.00011 0.00054 -0.00039 0.00012 2.85295 R4 2.05639 0.00009 -0.00011 0.00038 0.00027 2.05667 R5 2.85382 -0.00026 0.00136 -0.00244 -0.00106 2.85276 R6 2.07151 0.00045 -0.00201 0.00244 0.00043 2.07194 R7 2.07141 0.00022 -0.00145 0.00075 -0.00071 2.07070 R8 2.92421 -0.00013 0.00394 -0.00403 -0.00007 2.92415 R9 2.91934 -0.00077 -0.00152 -0.00467 -0.00622 2.91311 R10 2.07036 0.00024 -0.00271 0.00157 -0.00114 2.06921 R11 2.07181 0.00018 -0.00217 0.00092 -0.00125 2.07056 R12 2.94581 0.00053 0.00244 0.00203 0.00450 2.95030 R13 2.08229 0.00007 0.00085 -0.00020 0.00065 2.08294 R14 2.07049 0.00014 -0.00010 0.00067 0.00057 2.07106 R15 2.08034 0.00001 -0.00135 0.00043 -0.00092 2.07942 R16 2.07059 0.00014 -0.00013 0.00064 0.00051 2.07110 A1 2.11366 -0.00014 -0.00296 -0.00306 -0.00584 2.10782 A2 2.07406 -0.00024 -0.00407 -0.00354 -0.00742 2.06665 A3 2.09491 0.00038 0.00700 0.00619 0.01272 2.10762 A4 2.11443 -0.00005 -0.00352 -0.00143 -0.00479 2.10964 A5 2.08442 -0.00003 0.00573 0.00301 0.00828 2.09269 A6 2.08316 0.00008 -0.00225 -0.00078 -0.00286 2.08030 A7 1.86142 0.00008 0.00011 0.00042 0.00048 1.86190 A8 1.92141 0.00002 -0.00629 0.00182 -0.00427 1.91714 A9 1.92990 -0.00006 -0.00791 0.00098 -0.00672 1.92318 A10 1.91132 -0.00025 0.00521 -0.00667 -0.00143 1.90989 A11 1.87326 -0.00002 0.00159 0.00044 0.00204 1.87530 A12 1.96307 0.00021 0.00741 0.00271 0.00960 1.97268 A13 1.89991 -0.00013 0.00064 -0.00526 -0.00448 1.89543 A14 1.91894 -0.00005 0.00057 -0.00275 -0.00205 1.91689 A15 1.99246 -0.00005 0.00508 0.00334 0.00797 2.00043 A16 1.84919 0.00008 0.00256 0.00024 0.00271 1.85190 A17 1.90980 0.00003 -0.00533 -0.00195 -0.00711 1.90269 A18 1.88815 0.00014 -0.00371 0.00621 0.00260 1.89075 A19 1.90039 0.00013 0.00708 0.00403 0.01073 1.91112 A20 1.92825 -0.00012 -0.00240 0.00116 -0.00129 1.92697 A21 1.94328 -0.00005 -0.00495 -0.00234 -0.00717 1.93611 A22 1.90699 0.00018 0.00293 0.00314 0.00604 1.91303 A23 1.92912 -0.00014 0.00081 -0.00605 -0.00500 1.92412 A24 1.85544 -0.00001 -0.00356 0.00002 -0.00361 1.85183 A25 1.98616 -0.00035 0.00086 0.00271 0.00306 1.98921 A26 1.88294 0.00000 0.00246 0.00013 0.00267 1.88561 A27 1.93788 0.00003 -0.00479 -0.00343 -0.00804 1.92984 A28 1.88801 0.00016 0.00235 0.00269 0.00513 1.89314 A29 1.92267 0.00023 -0.00064 -0.00181 -0.00230 1.92036 A30 1.83912 -0.00005 0.00003 -0.00028 -0.00029 1.83882 D1 0.01164 0.00000 0.00232 -0.00102 0.00138 0.01303 D2 3.10062 0.00004 0.00139 0.01647 0.01790 3.11851 D3 3.11706 -0.00007 0.00106 -0.01469 -0.01347 3.10359 D4 -0.07715 -0.00003 0.00012 0.00280 0.00304 -0.07412 D5 -2.50104 -0.00034 -0.02123 -0.04033 -0.06154 -2.56258 D6 1.68714 -0.00033 -0.02642 -0.04551 -0.07185 1.61529 D7 -0.31990 -0.00029 -0.02531 -0.04342 -0.06872 -0.38863 D8 0.67591 -0.00028 -0.02001 -0.02698 -0.04704 0.62887 D9 -1.41909 -0.00026 -0.02520 -0.03216 -0.05735 -1.47645 D10 2.85705 -0.00022 -0.02409 -0.03006 -0.05423 2.80282 D11 -0.75589 0.00008 0.02091 0.01281 0.03390 -0.72199 D12 1.33845 0.00032 0.02748 0.01991 0.04738 1.38584 D13 -2.88716 0.00020 0.01830 0.01919 0.03763 -2.84954 D14 2.33404 0.00012 0.01995 0.02996 0.05007 2.38410 D15 -1.85481 0.00036 0.02651 0.03706 0.06355 -1.79126 D16 0.20276 0.00024 0.01734 0.03635 0.05379 0.25655 D17 1.57091 0.00009 0.01928 -0.01633 0.00302 1.57393 D18 -0.44758 0.00009 0.01554 -0.01212 0.00343 -0.44415 D19 -2.57300 -0.00001 0.01638 -0.02049 -0.00407 -2.57707 D20 -0.47033 0.00012 0.01970 -0.01397 0.00575 -0.46458 D21 -2.48882 0.00012 0.01596 -0.00975 0.00617 -2.48266 D22 1.66894 0.00002 0.01680 -0.01813 -0.00133 1.66760 D23 -2.55159 0.00018 0.00968 -0.01176 -0.00203 -2.55362 D24 1.71310 0.00018 0.00595 -0.00755 -0.00162 1.71149 D25 -0.41232 0.00008 0.00678 -0.01592 -0.00912 -0.42144 D26 3.13034 -0.00001 -0.03411 -0.00060 -0.03479 3.09555 D27 1.02289 -0.00005 -0.03720 -0.00637 -0.04360 0.97929 D28 -1.01301 -0.00007 -0.03509 -0.00475 -0.03989 -1.05290 D29 -1.12894 0.00005 -0.03728 0.00067 -0.03662 -1.16556 D30 3.04679 0.00001 -0.04036 -0.00510 -0.04543 3.00136 D31 1.01089 -0.00001 -0.03825 -0.00348 -0.04172 0.96918 D32 0.97438 -0.00015 -0.02543 -0.00567 -0.03113 0.94325 D33 -1.13307 -0.00019 -0.02851 -0.01144 -0.03995 -1.17302 D34 3.11422 -0.00021 -0.02640 -0.00982 -0.03623 3.07799 D35 -0.38208 0.00022 0.01438 0.03165 0.04608 -0.33600 D36 1.71006 0.00012 0.01963 0.03540 0.05504 1.76510 D37 -2.57132 0.00027 0.02064 0.03560 0.05631 -2.51501 D38 1.75178 0.00004 0.01478 0.02568 0.04045 1.79223 D39 -2.43926 -0.00006 0.02004 0.02943 0.04940 -2.38985 D40 -0.43746 0.00009 0.02104 0.02964 0.05068 -0.38678 D41 -2.52437 0.00022 0.01294 0.02831 0.04131 -2.48306 D42 -0.43222 0.00012 0.01820 0.03206 0.05026 -0.38196 D43 1.56958 0.00027 0.01920 0.03226 0.05153 1.62111 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.127706 0.001800 NO RMS Displacement 0.032392 0.001200 NO Predicted change in Energy=-1.423724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650791 1.305055 -0.187298 2 1 0 1.188596 2.187022 -0.530933 3 6 0 -0.683066 1.307613 -0.102044 4 1 0 -1.259116 2.186407 -0.385546 5 6 0 -0.764499 -1.174712 -0.302850 6 1 0 -1.254603 -2.088553 0.053291 7 1 0 -0.953913 -1.115782 -1.380513 8 6 0 0.759842 -1.264371 -0.052315 9 1 0 1.232407 -1.714542 -0.931526 10 1 0 0.959900 -1.945330 0.782438 11 6 0 -1.410775 0.064053 0.348438 12 1 0 -1.367779 -0.030148 1.445808 13 1 0 -2.474339 0.117297 0.089366 14 6 0 1.450264 0.102307 0.252568 15 1 0 1.609560 0.177741 1.338741 16 1 0 2.452708 0.123407 -0.189959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088662 0.000000 3 C 1.336582 2.111972 0.000000 4 H 2.112777 2.452025 1.088341 0.000000 5 C 2.857559 3.894594 2.491765 3.398324 0.000000 6 H 3.899357 4.958940 3.447423 4.297428 1.096423 7 H 3.139950 4.027486 2.753304 3.462306 1.095768 8 C 2.575279 3.510701 2.949501 4.011870 1.547392 9 H 3.163877 3.922320 3.672941 4.660814 2.162009 10 H 3.406015 4.342071 3.750104 4.833163 2.178361 11 C 2.465189 3.469441 1.509614 2.250804 1.541554 12 H 2.919663 3.918980 2.157378 2.877287 2.175265 13 H 3.354661 4.252720 2.159200 2.446125 2.178686 14 C 1.509716 2.242406 2.475805 3.477269 2.616189 15 H 2.125764 2.776708 2.934043 3.903486 3.187492 16 H 2.154809 2.443922 3.353081 4.251101 3.471064 6 7 8 9 10 6 H 0.000000 7 H 1.758548 0.000000 8 C 2.179086 2.173279 0.000000 9 H 2.700920 2.310866 1.094981 0.000000 10 H 2.335849 3.004860 1.095692 1.750770 0.000000 11 C 2.178352 2.142429 2.576217 3.433383 3.137846 12 H 2.487759 3.055810 2.880009 3.905108 3.086434 13 H 2.520879 2.448003 3.519801 4.258852 4.065559 14 C 3.486529 3.151311 1.561233 2.179560 2.171183 15 H 3.871937 3.954610 2.176407 2.979445 2.288877 16 H 4.323898 3.815505 2.193324 2.327469 2.730147 11 12 13 14 15 11 C 0.000000 12 H 1.102245 0.000000 13 H 1.095956 1.756743 0.000000 14 C 2.862901 3.063125 3.928023 0.000000 15 H 3.180574 2.986508 4.271161 1.100380 0.000000 16 H 3.901269 4.158778 4.934962 1.095979 1.746647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179551 1.445717 -0.197624 2 1 0 0.394972 2.453576 -0.548337 3 6 0 -1.080132 1.008595 -0.105024 4 1 0 -1.914913 1.646350 -0.389444 5 6 0 -0.338706 -1.362807 -0.293781 6 1 0 -0.498535 -2.384939 0.069323 7 1 0 -0.540908 -1.376383 -1.370645 8 6 0 1.130762 -0.942972 -0.051246 9 1 0 1.722168 -1.217495 -0.930938 10 1 0 1.547358 -1.514585 0.785562 11 6 0 -1.355123 -0.402590 0.355270 12 1 0 -1.279428 -0.470493 1.452815 13 1 0 -2.377637 -0.704834 0.101826 14 6 0 1.332703 0.576841 0.243437 15 1 0 1.462172 0.707371 1.328350 16 1 0 2.270418 0.924729 -0.204709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080354 4.5469367 2.5598783 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6886201405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639472190 A.U. after 13 cycles Convg = 0.5752D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305615 -0.000275225 0.000430561 2 1 0.000153285 0.000020735 0.000199216 3 6 0.000163923 -0.000226250 -0.000152743 4 1 -0.000053261 0.000090544 0.000195070 5 6 0.000135328 0.000132111 0.000632341 6 1 -0.000171160 -0.000401564 -0.000254933 7 1 0.000048922 0.000133777 -0.000501284 8 6 0.000099792 0.001198457 0.000420423 9 1 0.000261573 -0.000647175 -0.000239424 10 1 -0.000019629 -0.000298093 0.000328042 11 6 0.000199142 0.000545850 0.000193056 12 1 -0.000031952 0.000127064 -0.000161255 13 1 -0.000243947 -0.000257781 -0.000141490 14 6 -0.000623939 -0.000359928 -0.000942838 15 1 0.000310902 0.000281696 0.000170006 16 1 0.000076635 -0.000064219 -0.000174746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198457 RMS 0.000356869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000571500 RMS 0.000170175 Search for a local minimum. Step number 4 out of a maximum of 99 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 2 3 4 DE= -1.75D-04 DEPred=-1.42D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.1450D+00 8.1470D-01 Trust test= 1.23D+00 RLast= 2.72D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00108 0.00603 0.01226 0.01350 0.01753 Eigenvalues --- 0.02736 0.03018 0.03602 0.04533 0.04778 Eigenvalues --- 0.05152 0.05681 0.05912 0.07764 0.08375 Eigenvalues --- 0.08763 0.09213 0.09581 0.09970 0.11795 Eigenvalues --- 0.12511 0.15968 0.16012 0.19451 0.20358 Eigenvalues --- 0.21769 0.25199 0.25521 0.26410 0.28575 Eigenvalues --- 0.28625 0.28881 0.29875 0.30818 0.31581 Eigenvalues --- 0.32435 0.33201 0.33615 0.33981 0.34647 Eigenvalues --- 0.35142 0.54935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.58027343D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09073 0.49881 -0.58954 Iteration 1 RMS(Cart)= 0.04067157 RMS(Int)= 0.00089497 Iteration 2 RMS(Cart)= 0.00105907 RMS(Int)= 0.00032984 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032984 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05727 0.00003 0.00046 0.00031 0.00077 2.05804 R2 2.52577 -0.00015 0.00020 -0.00084 -0.00064 2.52513 R3 2.85295 -0.00030 0.00050 -0.00019 0.00025 2.85320 R4 2.05667 0.00005 -0.00007 0.00029 0.00022 2.05688 R5 2.85276 -0.00023 0.00113 -0.00192 -0.00075 2.85201 R6 2.07194 0.00033 -0.00176 0.00149 -0.00027 2.07167 R7 2.07070 0.00049 -0.00137 0.00110 -0.00027 2.07043 R8 2.92415 0.00013 0.00353 -0.00269 0.00086 2.92500 R9 2.91311 0.00020 -0.00192 -0.00309 -0.00499 2.90813 R10 2.06921 0.00057 -0.00254 0.00164 -0.00089 2.06832 R11 2.07056 0.00043 -0.00206 0.00092 -0.00114 2.06942 R12 2.95030 -0.00045 0.00260 -0.00010 0.00246 2.95276 R13 2.08294 -0.00017 0.00082 -0.00052 0.00030 2.08324 R14 2.07106 0.00026 -0.00004 0.00101 0.00097 2.07203 R15 2.07942 0.00023 -0.00130 0.00054 -0.00076 2.07866 R16 2.07110 0.00014 -0.00007 0.00064 0.00057 2.07167 A1 2.10782 0.00007 -0.00319 -0.00327 -0.00598 2.10185 A2 2.06665 -0.00024 -0.00432 -0.00548 -0.00932 2.05732 A3 2.10762 0.00018 0.00743 0.00836 0.01475 2.12238 A4 2.10964 0.00008 -0.00359 -0.00195 -0.00508 2.10455 A5 2.09269 -0.00008 0.00589 0.00413 0.00907 2.10176 A6 2.08030 -0.00001 -0.00228 -0.00193 -0.00375 2.07655 A7 1.86190 -0.00005 0.00015 -0.00062 -0.00060 1.86130 A8 1.91714 0.00001 -0.00603 0.00138 -0.00420 1.91293 A9 1.92318 0.00007 -0.00770 0.00170 -0.00563 1.91755 A10 1.90989 -0.00012 0.00454 -0.00474 -0.00014 1.90976 A11 1.87530 0.00004 0.00161 0.00033 0.00206 1.87736 A12 1.97268 0.00004 0.00751 0.00170 0.00818 1.98086 A13 1.89543 -0.00006 0.00017 -0.00349 -0.00294 1.89249 A14 1.91689 0.00005 0.00033 -0.00147 -0.00080 1.91609 A15 2.00043 -0.00013 0.00528 0.00246 0.00659 2.00702 A16 1.85190 -0.00013 0.00254 -0.00150 0.00084 1.85275 A17 1.90269 0.00014 -0.00542 -0.00055 -0.00561 1.89709 A18 1.89075 0.00013 -0.00309 0.00426 0.00148 1.89222 A19 1.91112 0.00001 0.00732 0.00247 0.00908 1.92020 A20 1.92697 -0.00006 -0.00227 0.00008 -0.00225 1.92472 A21 1.93611 0.00015 -0.00509 -0.00042 -0.00524 1.93086 A22 1.91303 -0.00001 0.00318 0.00253 0.00570 1.91873 A23 1.92412 -0.00012 0.00027 -0.00450 -0.00382 1.92030 A24 1.85183 0.00002 -0.00352 -0.00025 -0.00390 1.84793 A25 1.98921 0.00019 0.00105 0.00550 0.00530 1.99451 A26 1.88561 -0.00030 0.00245 -0.00260 0.00013 1.88574 A27 1.92984 0.00006 -0.00503 -0.00224 -0.00686 1.92298 A28 1.89314 0.00016 0.00257 0.00202 0.00482 1.89796 A29 1.92036 -0.00010 -0.00078 -0.00145 -0.00182 1.91854 A30 1.83882 -0.00004 0.00000 -0.00172 -0.00186 1.83697 D1 0.01303 0.00002 0.00221 -0.00148 0.00083 0.01386 D2 3.11851 0.00001 0.00287 0.00658 0.00947 3.12798 D3 3.10359 0.00007 -0.00027 -0.01087 -0.01089 3.09269 D4 -0.07412 0.00006 0.00038 -0.00281 -0.00226 -0.07637 D5 -2.56258 -0.00010 -0.02462 -0.04844 -0.07307 -2.63565 D6 1.61529 -0.00021 -0.03021 -0.05268 -0.08273 1.53256 D7 -0.38863 -0.00003 -0.02893 -0.04797 -0.07696 -0.46559 D8 0.62887 -0.00015 -0.02221 -0.03932 -0.06171 0.56716 D9 -1.47645 -0.00027 -0.02780 -0.04356 -0.07137 -1.54781 D10 2.80282 -0.00009 -0.02652 -0.03885 -0.06560 2.73722 D11 -0.72199 0.00017 0.02183 0.02248 0.04462 -0.67737 D12 1.38584 0.00012 0.02894 0.02727 0.05618 1.44202 D13 -2.84954 0.00021 0.01982 0.02675 0.04679 -2.80275 D14 2.38410 0.00015 0.02243 0.03040 0.05309 2.43719 D15 -1.79126 0.00011 0.02954 0.03519 0.06465 -1.72661 D16 0.25655 0.00020 0.02043 0.03467 0.05526 0.31181 D17 1.57393 -0.00025 0.01756 -0.04382 -0.02611 1.54781 D18 -0.44415 -0.00009 0.01425 -0.03927 -0.02504 -0.46919 D19 -2.57707 -0.00020 0.01431 -0.04548 -0.03110 -2.60817 D20 -0.46458 -0.00013 0.01819 -0.04111 -0.02289 -0.48747 D21 -2.48266 0.00003 0.01487 -0.03655 -0.02182 -2.50447 D22 1.66760 -0.00009 0.01494 -0.04276 -0.02788 1.63973 D23 -2.55362 -0.00013 0.00850 -0.03936 -0.03077 -2.58439 D24 1.71149 0.00003 0.00519 -0.03480 -0.02969 1.68180 D25 -0.42144 -0.00008 0.00525 -0.04102 -0.03575 -0.45719 D26 3.09555 0.00000 -0.03375 0.00572 -0.02821 3.06734 D27 0.97929 0.00007 -0.03731 0.00246 -0.03490 0.94439 D28 -1.05290 0.00012 -0.03509 0.00390 -0.03129 -1.08418 D29 -1.16556 0.00000 -0.03675 0.00606 -0.03074 -1.19630 D30 3.00136 0.00007 -0.04032 0.00281 -0.03743 2.96393 D31 0.96918 0.00012 -0.03809 0.00424 -0.03381 0.93536 D32 0.94325 -0.00009 -0.02562 0.00142 -0.02436 0.91889 D33 -1.17302 -0.00002 -0.02919 -0.00184 -0.03105 -1.20407 D34 3.07799 0.00003 -0.02696 -0.00041 -0.02744 3.05055 D35 -0.33600 0.00026 0.01707 0.05914 0.07625 -0.25975 D36 1.76510 0.00011 0.02260 0.06082 0.08335 1.84846 D37 -2.51501 0.00011 0.02361 0.05912 0.08284 -2.43218 D38 1.79223 0.00019 0.01693 0.05588 0.07273 1.86496 D39 -2.38985 0.00005 0.02245 0.05757 0.07983 -2.31002 D40 -0.38678 0.00005 0.02347 0.05587 0.07931 -0.30747 D41 -2.48306 0.00019 0.01535 0.05610 0.07156 -2.41150 D42 -0.38196 0.00004 0.02088 0.05778 0.07866 -0.30329 D43 1.62111 0.00004 0.02189 0.05608 0.07814 1.69926 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.166674 0.001800 NO RMS Displacement 0.040558 0.001200 NO Predicted change in Energy=-1.386777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648273 1.307394 -0.170377 2 1 0 1.181863 2.205124 -0.479298 3 6 0 -0.685065 1.309229 -0.082363 4 1 0 -1.255182 2.202678 -0.330261 5 6 0 -0.762527 -1.177112 -0.302145 6 1 0 -1.254855 -2.088027 0.057961 7 1 0 -0.938294 -1.131567 -1.382620 8 6 0 0.758805 -1.267407 -0.031550 9 1 0 1.234864 -1.751421 -0.890064 10 1 0 0.944313 -1.920291 0.827840 11 6 0 -1.425524 0.060065 0.328797 12 1 0 -1.432289 -0.036071 1.426980 13 1 0 -2.477847 0.117488 0.026197 14 6 0 1.465784 0.101835 0.227041 15 1 0 1.695134 0.184225 1.299686 16 1 0 2.438525 0.121323 -0.278159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 C 1.336241 2.108461 0.000000 4 H 2.109559 2.441600 1.088456 0.000000 5 C 2.860156 3.905324 2.497238 3.415623 0.000000 6 H 3.899092 4.965621 3.447564 4.308232 1.096279 7 H 3.152024 4.055190 2.777099 3.510707 1.095626 8 C 2.580909 3.526745 2.954047 4.023290 1.547845 9 H 3.196621 3.978163 3.702173 4.706230 2.159872 10 H 3.391464 4.334061 3.730032 4.814337 2.177724 11 C 2.470958 3.471709 1.509218 2.248146 1.538915 12 H 2.947064 3.935815 2.155526 2.851536 2.177252 13 H 3.350693 4.243493 2.155481 2.443356 2.173965 14 C 1.509847 2.236817 2.485897 3.482496 2.623187 15 H 2.125679 2.740851 2.973389 3.928771 3.234068 16 H 2.150205 2.441696 3.347577 4.240073 3.454452 6 7 8 9 10 6 H 0.000000 7 H 1.757925 0.000000 8 C 2.176294 2.173473 0.000000 9 H 2.685285 2.312887 1.094507 0.000000 10 H 2.336063 3.008725 1.095090 1.750466 0.000000 11 C 2.171815 2.141572 2.581341 3.441622 3.128415 12 H 2.473099 3.055813 2.905923 3.927444 3.091518 13 H 2.522105 2.432104 3.520964 4.256357 4.062801 14 C 3.496564 3.145136 1.562534 2.176190 2.172990 15 H 3.925232 3.982589 2.180857 2.958644 2.283715 16 H 4.316858 3.767290 2.193364 2.308765 2.761176 11 12 13 14 15 11 C 0.000000 12 H 1.102404 0.000000 13 H 1.096471 1.754698 0.000000 14 C 2.893399 3.139697 3.948773 0.000000 15 H 3.270557 3.137755 4.363485 1.099980 0.000000 16 H 3.911907 4.232667 4.925785 1.096281 1.745331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316203 1.423326 -0.186829 2 1 0 0.620963 2.418952 -0.506078 3 6 0 -0.979333 1.110074 -0.091952 4 1 0 -1.745649 1.840651 -0.344449 5 6 0 -0.466150 -1.325803 -0.290302 6 1 0 -0.727545 -2.323979 0.080028 7 1 0 -0.650956 -1.333391 -1.370202 8 6 0 1.034065 -1.050570 -0.026810 9 1 0 1.608660 -1.416108 -0.883646 10 1 0 1.371568 -1.632783 0.837101 11 6 0 -1.401495 -0.275007 0.333571 12 1 0 -1.381982 -0.359642 1.432548 13 1 0 -2.438366 -0.471370 0.035932 14 6 0 1.397267 0.449556 0.216543 15 1 0 1.603795 0.594051 1.287255 16 1 0 2.336167 0.694161 -0.293818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961713 4.5384510 2.5364366 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3766282505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639679526 A.U. after 11 cycles Convg = 0.7023D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120450 0.000106272 0.001028920 2 1 0.000118913 -0.000106039 0.000055852 3 6 0.000181685 -0.000615032 -0.000280365 4 1 -0.000090862 0.000019061 0.000076590 5 6 0.000702530 -0.000376208 0.000845162 6 1 -0.000148203 -0.000719398 -0.000613878 7 1 0.000195931 0.000411934 -0.000674988 8 6 0.000094874 0.002245931 0.000415931 9 1 0.000211796 -0.001283272 -0.000189704 10 1 -0.000133373 -0.000459827 0.000588333 11 6 -0.000389560 0.001436104 0.000654355 12 1 0.000271626 -0.000116365 -0.000222474 13 1 -0.000167908 -0.000328653 -0.000058501 14 6 -0.001369047 -0.000491544 -0.001787016 15 1 0.000244571 0.000252315 0.000266249 16 1 0.000156576 0.000024722 -0.000104466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245931 RMS 0.000654065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000804686 RMS 0.000274894 Search for a local minimum. Step number 5 out of a maximum of 99 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 4 5 DE= -2.07D-04 DEPred=-1.39D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.3702D+00 1.0429D+00 Trust test= 1.50D+00 RLast= 3.48D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00008 0.01096 0.01223 0.01395 0.01799 Eigenvalues --- 0.02818 0.03111 0.03625 0.04495 0.04804 Eigenvalues --- 0.05185 0.05678 0.05852 0.07940 0.08455 Eigenvalues --- 0.08860 0.09602 0.09893 0.10235 0.11855 Eigenvalues --- 0.12558 0.15957 0.16019 0.19797 0.20455 Eigenvalues --- 0.22284 0.25421 0.26372 0.27480 0.28586 Eigenvalues --- 0.28641 0.28973 0.30054 0.30823 0.31851 Eigenvalues --- 0.33040 0.33442 0.33908 0.34446 0.34694 Eigenvalues --- 0.35224 0.55005 Eigenvalue 1 is 8.41D-05 Eigenvector: D36 D37 D39 D40 D42 1 0.24379 0.24248 0.23551 0.23420 0.23417 D43 D35 D6 D38 D41 1 0.23285 0.22758 -0.22527 0.21930 0.21796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.76414060D-05. Matrix for removal 2 Erem= -234.639296961286 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.77177 0.00000 0.00000 0.22823 RFO step: Lambda=-5.54706656D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.08148308 RMS(Int)= 0.00338799 Iteration 2 RMS(Cart)= 0.00431132 RMS(Int)= 0.00067792 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00067791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067791 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05804 -0.00004 -0.00049 0.00175 0.00126 2.05930 R2 2.52513 -0.00016 0.00034 -0.00128 -0.00078 2.52435 R3 2.85320 -0.00061 -0.00027 -0.00029 -0.00079 2.85241 R4 2.05688 0.00005 -0.00008 0.00058 0.00051 2.05739 R5 2.85201 -0.00034 -0.00006 -0.00215 -0.00177 2.85024 R6 2.07167 0.00046 0.00066 0.00022 0.00088 2.07255 R7 2.07043 0.00065 0.00073 0.00064 0.00137 2.07180 R8 2.92500 -0.00038 -0.00155 0.00011 -0.00169 2.92332 R9 2.90813 0.00075 0.00308 -0.01032 -0.00673 2.90140 R10 2.06832 0.00080 0.00141 -0.00067 0.00073 2.06905 R11 2.06942 0.00072 0.00130 -0.00121 0.00009 2.06951 R12 2.95276 -0.00073 -0.00243 0.00441 0.00137 2.95413 R13 2.08324 -0.00022 -0.00051 0.00052 0.00001 2.08325 R14 2.07203 0.00016 -0.00032 0.00239 0.00208 2.07411 R15 2.07866 0.00033 0.00085 -0.00136 -0.00051 2.07815 R16 2.07167 0.00019 -0.00020 0.00172 0.00152 2.07319 A1 2.10185 0.00023 0.00373 -0.01304 -0.00839 2.09345 A2 2.05732 -0.00011 0.00523 -0.02252 -0.01640 2.04092 A3 2.12238 -0.00011 -0.00870 0.03459 0.02412 2.14650 A4 2.10455 0.00006 0.00347 -0.01187 -0.00780 2.09676 A5 2.10176 0.00002 -0.00595 0.02126 0.01414 2.11590 A6 2.07655 -0.00008 0.00229 -0.00903 -0.00615 2.07040 A7 1.86130 -0.00008 -0.00001 -0.00151 -0.00179 1.85950 A8 1.91293 -0.00003 0.00412 -0.00806 -0.00325 1.90969 A9 1.91755 0.00022 0.00556 -0.00885 -0.00294 1.91461 A10 1.90976 -0.00013 -0.00145 -0.00249 -0.00366 1.90610 A11 1.87736 0.00010 -0.00149 0.00374 0.00297 1.88033 A12 1.98086 -0.00008 -0.00663 0.01638 0.00815 1.98900 A13 1.89249 -0.00017 0.00147 -0.00798 -0.00545 1.88704 A14 1.91609 -0.00008 0.00045 -0.00206 -0.00090 1.91519 A15 2.00702 -0.00017 -0.00509 0.01245 0.00429 2.01131 A16 1.85275 -0.00024 -0.00170 0.00033 -0.00181 1.85094 A17 1.89709 0.00034 0.00475 -0.00917 -0.00364 1.89344 A18 1.89222 0.00031 0.00036 0.00547 0.00691 1.89914 A19 1.92020 -0.00007 -0.00698 0.01816 0.01081 1.93101 A20 1.92472 0.00011 0.00164 -0.00524 -0.00369 1.92103 A21 1.93086 0.00018 0.00455 -0.01000 -0.00507 1.92580 A22 1.91873 -0.00022 -0.00370 0.01174 0.00813 1.92686 A23 1.92030 -0.00009 0.00173 -0.00787 -0.00602 1.91428 A24 1.84793 0.00009 0.00295 -0.00779 -0.00487 1.84306 A25 1.99451 0.00056 -0.00220 0.01381 0.00862 2.00312 A26 1.88574 -0.00045 -0.00149 -0.00409 -0.00449 1.88125 A27 1.92298 -0.00004 0.00507 -0.01381 -0.00797 1.91500 A28 1.89796 0.00002 -0.00309 0.00924 0.00673 1.90469 A29 1.91854 -0.00015 0.00116 -0.00124 0.00110 1.91964 A30 1.83697 0.00001 0.00048 -0.00514 -0.00509 1.83188 D1 0.01386 0.00001 -0.00131 -0.00054 -0.00200 0.01185 D2 3.12798 0.00004 -0.00673 0.01461 0.00767 3.13565 D3 3.09269 0.00016 0.00519 -0.01981 -0.01451 3.07818 D4 -0.07637 0.00018 -0.00022 -0.00466 -0.00484 -0.08121 D5 -2.63565 -0.00004 0.03809 -0.17894 -0.14111 -2.77676 D6 1.53256 -0.00010 0.04445 -0.19680 -0.15212 1.38044 D7 -0.46559 0.00016 0.04204 -0.18119 -0.13955 -0.60514 D8 0.56716 -0.00019 0.03177 -0.16040 -0.12918 0.43798 D9 -1.54781 -0.00026 0.03812 -0.17827 -0.14019 -1.68801 D10 2.73722 0.00000 0.03571 -0.16266 -0.12762 2.60960 D11 -0.67737 0.00015 -0.02518 0.10833 0.08334 -0.59402 D12 1.44202 -0.00010 -0.03318 0.13149 0.09827 1.54028 D13 -2.80275 0.00019 -0.02562 0.11270 0.08708 -2.71568 D14 2.43719 0.00017 -0.03047 0.12318 0.09284 2.53004 D15 -1.72661 -0.00008 -0.03846 0.14634 0.10776 -1.61885 D16 0.31181 0.00021 -0.03091 0.12755 0.09657 0.40838 D17 1.54781 -0.00061 -0.00142 -0.09412 -0.09528 1.45254 D18 -0.46919 -0.00019 -0.00046 -0.08894 -0.08962 -0.55881 D19 -2.60817 -0.00041 0.00234 -0.10356 -0.10120 -2.70938 D20 -0.48747 -0.00042 -0.00293 -0.08624 -0.08919 -0.57666 D21 -2.50447 0.00000 -0.00197 -0.08107 -0.08353 -2.58800 D22 1.63973 -0.00023 0.00084 -0.09569 -0.09512 1.54461 D23 -2.58439 -0.00040 0.00412 -0.10007 -0.09577 -2.68016 D24 1.68180 0.00002 0.00508 -0.09490 -0.09012 1.59168 D25 -0.45719 -0.00021 0.00789 -0.10952 -0.10170 -0.55889 D26 3.06734 0.00004 0.02622 -0.05266 -0.02691 3.04043 D27 0.94439 0.00009 0.03083 -0.06559 -0.03485 0.90954 D28 -1.08418 0.00016 0.02843 -0.05840 -0.03014 -1.11432 D29 -1.19630 0.00011 0.02831 -0.05704 -0.02894 -1.22524 D30 2.96393 0.00016 0.03292 -0.06996 -0.03688 2.92705 D31 0.93536 0.00023 0.03052 -0.06277 -0.03217 0.90319 D32 0.91889 -0.00004 0.02149 -0.04718 -0.02627 0.89262 D33 -1.20407 0.00002 0.02610 -0.06010 -0.03420 -1.23827 D34 3.05055 0.00008 0.02370 -0.05291 -0.02950 3.02106 D35 -0.25975 0.00032 -0.03291 0.20608 0.17288 -0.08687 D36 1.84846 0.00013 -0.03840 0.21672 0.17786 2.02632 D37 -2.43218 0.00007 -0.03892 0.21506 0.17614 -2.25604 D38 1.86496 0.00024 -0.03096 0.19730 0.16598 2.03094 D39 -2.31002 0.00005 -0.03645 0.20794 0.17096 -2.13906 D40 -0.30747 -0.00001 -0.03697 0.20628 0.16924 -0.13823 D41 -2.41150 0.00030 -0.03025 0.19576 0.16557 -2.24593 D42 -0.30329 0.00011 -0.03574 0.20641 0.17055 -0.13274 D43 1.69926 0.00005 -0.03626 0.20474 0.16883 1.86809 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.326356 0.001800 NO RMS Displacement 0.081031 0.001200 NO Predicted change in Energy=-3.547005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642014 1.310348 -0.139596 2 1 0 1.168709 2.231061 -0.389397 3 6 0 -0.690041 1.310328 -0.039286 4 1 0 -1.251603 2.225877 -0.217437 5 6 0 -0.754913 -1.177283 -0.308199 6 1 0 -1.258443 -2.090830 0.030530 7 1 0 -0.886774 -1.133088 -1.395694 8 6 0 0.754326 -1.270730 0.018182 9 1 0 1.241101 -1.838617 -0.781413 10 1 0 0.899125 -1.852876 0.934405 11 6 0 -1.448938 0.051102 0.297375 12 1 0 -1.536176 -0.057008 1.390996 13 1 0 -2.479064 0.115144 -0.075988 14 6 0 1.489492 0.100425 0.170649 15 1 0 1.853688 0.201217 1.203396 16 1 0 2.393473 0.112392 -0.450859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 C 1.335827 2.103634 0.000000 4 H 2.104766 2.426418 1.088724 0.000000 5 C 2.857996 3.914553 2.502945 3.440412 0.000000 6 H 3.899832 4.974549 3.449034 4.323829 1.096744 7 H 3.144098 4.068800 2.801576 3.578272 1.096351 8 C 2.588334 3.549701 2.958270 4.038011 1.546952 9 H 3.269069 4.089155 3.767747 4.801224 2.155312 10 H 3.350458 4.301589 3.671428 4.752746 2.176312 11 C 2.479663 3.475047 1.508283 2.243573 1.535356 12 H 2.992806 3.965030 2.152036 2.807063 2.180058 13 H 3.342706 4.228660 2.151840 2.445784 2.167253 14 C 1.509431 2.226244 2.501659 3.490237 2.626631 15 H 2.121780 2.669542 3.040550 3.969994 3.315115 16 H 2.144666 2.447975 3.333542 4.219939 3.405283 6 7 8 9 10 6 H 0.000000 7 H 1.757704 0.000000 8 C 2.173466 2.170530 0.000000 9 H 2.640186 2.324428 1.094896 0.000000 10 H 2.351321 3.022729 1.095136 1.749623 0.000000 11 C 2.166879 2.141218 2.584485 3.459932 3.089392 12 H 2.462608 3.057010 2.933282 3.950539 3.060116 13 H 2.523407 2.415594 3.519137 4.260802 4.038088 14 C 3.517439 3.101874 1.563260 2.174398 2.178816 15 H 4.039115 4.005717 2.186312 2.911297 2.280974 16 H 4.292134 3.633725 2.195411 2.289905 2.830956 11 12 13 14 15 11 C 0.000000 12 H 1.102410 0.000000 13 H 1.097569 1.752346 0.000000 14 C 2.941575 3.266298 3.976239 0.000000 15 H 3.427937 3.404858 4.518514 1.099711 0.000000 16 H 3.915065 4.343187 4.886937 1.097086 1.742360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412299 1.399242 -0.166513 2 1 0 0.778338 2.390824 -0.431655 3 6 0 -0.901160 1.178988 -0.062854 4 1 0 -1.607328 1.985393 -0.253530 5 6 0 -0.550883 -1.288557 -0.293633 6 1 0 -0.895278 -2.267842 0.060259 7 1 0 -0.688206 -1.283749 -1.381339 8 6 0 0.952829 -1.124357 0.030327 9 1 0 1.527413 -1.615561 -0.761740 10 1 0 1.192497 -1.660034 0.954953 11 6 0 -1.439797 -0.183660 0.294886 12 1 0 -1.507871 -0.287867 1.390246 13 1 0 -2.466185 -0.297805 -0.076810 14 6 0 1.449402 0.352254 0.160009 15 1 0 1.791677 0.528229 1.190176 16 1 0 2.338802 0.504956 -0.463888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6032816 4.5124810 2.5059800 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0204230178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.640389073 A.U. after 11 cycles Convg = 0.8555D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611940 0.000642658 0.001652881 2 1 0.000024362 -0.000195142 -0.000048631 3 6 0.000385635 -0.000693848 -0.000546574 4 1 -0.000152522 -0.000112916 -0.000086437 5 6 0.001529027 -0.001061576 0.000109489 6 1 0.000238903 -0.000742603 -0.000865321 7 1 0.000218255 0.000722769 -0.000478110 8 6 -0.000072552 0.002477917 0.000276312 9 1 0.000172396 -0.001721294 0.000487572 10 1 -0.000637070 0.000011307 0.000966138 11 6 -0.001212311 0.002007391 0.001147357 12 1 0.000528214 -0.000495522 -0.000183471 13 1 0.000051221 -0.000179365 0.000119066 14 6 -0.002083796 -0.000832222 -0.002458540 15 1 0.000421725 -0.000117955 0.000286104 16 1 -0.000023429 0.000290402 -0.000377834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477917 RMS 0.000912420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001339922 RMS 0.000411442 Search for a local minimum. Step number 6 out of a maximum of 99 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 5 6 DE= -7.10D-04 DEPred=-3.55D-04 R= 2.00D+00 SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.7539D+00 2.1674D+00 Trust test= 2.00D+00 RLast= 7.22D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.00116 0.00291 0.01198 0.01352 0.01729 Eigenvalues --- 0.02721 0.02847 0.03522 0.04277 0.04719 Eigenvalues --- 0.05033 0.05478 0.05777 0.07990 0.08478 Eigenvalues --- 0.08782 0.09062 0.09691 0.10088 0.11920 Eigenvalues --- 0.12591 0.15909 0.15985 0.19766 0.20366 Eigenvalues --- 0.21499 0.24421 0.25512 0.26332 0.28565 Eigenvalues --- 0.28632 0.28765 0.30088 0.30420 0.31048 Eigenvalues --- 0.31991 0.33127 0.33556 0.33892 0.34635 Eigenvalues --- 0.35146 0.55062 Use linear search instead of GDIIS. RFO step: Lambda=-2.47827543D-03 EMin=-1.15579142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09587843 RMS(Int)= 0.01217570 Iteration 2 RMS(Cart)= 0.01250030 RMS(Int)= 0.00181121 Iteration 3 RMS(Cart)= 0.00012990 RMS(Int)= 0.00180794 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00180794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 -0.00014 0.00000 0.00049 0.00049 2.05979 R2 2.52435 -0.00022 0.00000 -0.00056 0.00065 2.52500 R3 2.85241 -0.00073 0.00000 -0.00445 -0.00462 2.84779 R4 2.05739 0.00000 0.00000 0.00065 0.00065 2.05804 R5 2.85024 -0.00022 0.00000 -0.00323 -0.00163 2.84861 R6 2.07255 0.00024 0.00000 0.00330 0.00330 2.07585 R7 2.07180 0.00048 0.00000 0.00673 0.00673 2.07853 R8 2.92332 -0.00126 0.00000 -0.01626 -0.01767 2.90565 R9 2.90140 0.00134 0.00000 0.00401 0.00474 2.90615 R10 2.06905 0.00061 0.00000 0.00748 0.00748 2.07654 R11 2.06951 0.00072 0.00000 0.00678 0.00678 2.07629 R12 2.95413 -0.00109 0.00000 -0.01256 -0.01432 2.93982 R13 2.08325 -0.00018 0.00000 -0.00218 -0.00218 2.08107 R14 2.07411 -0.00010 0.00000 0.00275 0.00275 2.07685 R15 2.07815 0.00040 0.00000 0.00359 0.00359 2.08174 R16 2.07319 0.00020 0.00000 0.00330 0.00330 2.07650 A1 2.09345 0.00039 0.00000 -0.00123 0.00065 2.09410 A2 2.04092 0.00018 0.00000 -0.01486 -0.01306 2.02787 A3 2.14650 -0.00056 0.00000 0.01715 0.01337 2.15987 A4 2.09676 0.00015 0.00000 -0.00103 -0.00002 2.09673 A5 2.11590 0.00006 0.00000 0.00713 0.00505 2.12095 A6 2.07040 -0.00021 0.00000 -0.00631 -0.00532 2.06508 A7 1.85950 -0.00009 0.00000 -0.00364 -0.00454 1.85496 A8 1.90969 -0.00019 0.00000 -0.00042 0.00185 1.91154 A9 1.91461 0.00038 0.00000 0.01432 0.01608 1.93068 A10 1.90610 0.00004 0.00000 -0.00525 -0.00422 1.90188 A11 1.88033 0.00017 0.00000 0.00809 0.00945 1.88978 A12 1.98900 -0.00030 0.00000 -0.01261 -0.01798 1.97103 A13 1.88704 -0.00024 0.00000 -0.00530 -0.00221 1.88483 A14 1.91519 -0.00018 0.00000 -0.00167 0.00070 1.91589 A15 2.01131 -0.00015 0.00000 -0.01317 -0.02177 1.98954 A16 1.85094 -0.00023 0.00000 -0.01247 -0.01393 1.83701 A17 1.89344 0.00041 0.00000 0.01384 0.01639 1.90983 A18 1.89914 0.00038 0.00000 0.01853 0.02105 1.92019 A19 1.93101 -0.00009 0.00000 -0.00485 -0.00673 1.92428 A20 1.92103 0.00036 0.00000 0.00141 0.00141 1.92245 A21 1.92580 0.00007 0.00000 0.00774 0.00885 1.93465 A22 1.92686 -0.00055 0.00000 -0.00429 -0.00376 1.92310 A23 1.91428 0.00007 0.00000 -0.00163 -0.00109 1.91318 A24 1.84306 0.00015 0.00000 0.00200 0.00173 1.84478 A25 2.00312 0.00100 0.00000 0.01630 0.00857 2.01169 A26 1.88125 -0.00049 0.00000 -0.02038 -0.01758 1.86368 A27 1.91500 -0.00026 0.00000 0.00294 0.00470 1.91970 A28 1.90469 -0.00035 0.00000 -0.00594 -0.00443 1.90026 A29 1.91964 -0.00010 0.00000 0.01472 0.01737 1.93702 A30 1.83188 0.00012 0.00000 -0.01098 -0.01191 1.81997 D1 0.01185 0.00001 0.00000 -0.01173 -0.01220 -0.00034 D2 3.13565 0.00006 0.00000 -0.02562 -0.02630 3.10935 D3 3.07818 0.00020 0.00000 0.00504 0.00513 3.08331 D4 -0.08121 0.00026 0.00000 -0.00885 -0.00897 -0.09018 D5 -2.77676 -0.00011 0.00000 -0.13950 -0.14021 -2.91698 D6 1.38044 0.00004 0.00000 -0.12757 -0.12715 1.25329 D7 -0.60514 0.00029 0.00000 -0.10528 -0.10626 -0.71140 D8 0.43798 -0.00032 0.00000 -0.15630 -0.15744 0.28053 D9 -1.68801 -0.00017 0.00000 -0.14437 -0.14438 -1.83238 D10 2.60960 0.00009 0.00000 -0.12208 -0.12349 2.48611 D11 -0.59402 0.00014 0.00000 0.07144 0.07170 -0.52232 D12 1.54028 -0.00038 0.00000 0.06372 0.06344 1.60373 D13 -2.71568 0.00006 0.00000 0.07154 0.07167 -2.64400 D14 2.53004 0.00020 0.00000 0.05780 0.05790 2.58793 D15 -1.61885 -0.00032 0.00000 0.05009 0.04964 -1.56921 D16 0.40838 0.00012 0.00000 0.05791 0.05787 0.46625 D17 1.45254 -0.00086 0.00000 -0.21914 -0.21835 1.23419 D18 -0.55881 -0.00037 0.00000 -0.20052 -0.20101 -0.75981 D19 -2.70938 -0.00062 0.00000 -0.21409 -0.21340 -2.92278 D20 -0.57666 -0.00068 0.00000 -0.21157 -0.21157 -0.78823 D21 -2.58800 -0.00018 0.00000 -0.19295 -0.19422 -2.78223 D22 1.54461 -0.00043 0.00000 -0.20652 -0.20662 1.33799 D23 -2.68016 -0.00072 0.00000 -0.20974 -0.20881 -2.88897 D24 1.59168 -0.00022 0.00000 -0.19113 -0.19147 1.40021 D25 -0.55889 -0.00047 0.00000 -0.20470 -0.20387 -0.76276 D26 3.04043 -0.00002 0.00000 0.04531 0.04422 3.08466 D27 0.90954 -0.00004 0.00000 0.04972 0.04946 0.95900 D28 -1.11432 0.00005 0.00000 0.05074 0.05017 -1.06415 D29 -1.22524 0.00017 0.00000 0.05299 0.05281 -1.17243 D30 2.92705 0.00015 0.00000 0.05739 0.05804 2.98509 D31 0.90319 0.00024 0.00000 0.05841 0.05876 0.96195 D32 0.89262 0.00014 0.00000 0.04397 0.04260 0.93522 D33 -1.23827 0.00012 0.00000 0.04837 0.04783 -1.19044 D34 3.02106 0.00021 0.00000 0.04939 0.04855 3.06960 D35 -0.08687 0.00059 0.00000 0.25328 0.25249 0.16563 D36 2.02632 0.00037 0.00000 0.23357 0.23224 2.25856 D37 -2.25604 0.00026 0.00000 0.22518 0.22495 -2.03109 D38 2.03094 0.00048 0.00000 0.24793 0.24704 2.27798 D39 -2.13906 0.00027 0.00000 0.22821 0.22679 -1.91227 D40 -0.13823 0.00016 0.00000 0.21983 0.21950 0.08127 D41 -2.24593 0.00063 0.00000 0.25032 0.25090 -1.99502 D42 -0.13274 0.00042 0.00000 0.23061 0.23065 0.09791 D43 1.86809 0.00031 0.00000 0.22222 0.22336 2.09145 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.378081 0.001800 NO RMS Displacement 0.105009 0.001200 NO Predicted change in Energy=-2.500371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631588 1.310414 -0.114899 2 1 0 1.155835 2.240088 -0.336175 3 6 0 -0.697801 1.309167 0.019561 4 1 0 -1.259397 2.235678 -0.091169 5 6 0 -0.732666 -1.162636 -0.342829 6 1 0 -1.253385 -2.099928 -0.104048 7 1 0 -0.773483 -1.057281 -1.436924 8 6 0 0.737709 -1.265789 0.094871 9 1 0 1.244689 -1.968066 -0.581341 10 1 0 0.797783 -1.728121 1.089778 11 6 0 -1.461910 0.037109 0.284746 12 1 0 -1.580597 -0.115080 1.368957 13 1 0 -2.481699 0.101854 -0.119841 14 6 0 1.495244 0.092991 0.092430 15 1 0 1.998906 0.221998 1.063630 16 1 0 2.315160 0.085066 -0.639083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089996 0.000000 3 C 1.336172 2.104549 0.000000 4 H 2.105351 2.427631 1.089070 0.000000 5 C 2.833570 3.891659 2.498470 3.448088 0.000000 6 H 3.896623 4.969301 3.456281 4.335629 1.098490 7 H 3.054170 3.975746 2.779776 3.590369 1.099913 8 C 2.586907 3.556938 2.949027 4.035259 1.537603 9 H 3.367772 4.216226 3.856761 4.917537 2.148380 10 H 3.272852 4.231811 3.550669 4.619342 2.171269 11 C 2.482691 3.477247 1.507421 2.239649 1.537867 12 H 3.021196 3.992787 2.151436 2.785892 2.178663 13 H 3.339640 4.224984 2.158548 2.459277 2.169741 14 C 1.506986 2.215610 2.508753 3.494691 2.594154 15 H 2.107875 2.596711 3.089376 4.000625 3.369988 16 H 2.147245 2.465747 3.318157 4.207470 3.306625 6 7 8 9 10 6 H 0.000000 7 H 1.758969 0.000000 8 C 2.167904 2.161845 0.000000 9 H 2.546677 2.373724 1.098856 0.000000 10 H 2.402238 3.050102 1.098726 1.746407 0.000000 11 C 2.182102 2.153083 2.563575 3.478003 2.978308 12 H 2.493278 3.067921 2.884782 3.901212 2.887305 13 H 2.521279 2.448735 3.504445 4.287600 3.945502 14 C 3.521712 2.968025 1.555683 2.182820 2.190343 15 H 4.163196 3.946576 2.177756 2.840978 2.290490 16 H 4.218409 3.388396 2.202692 2.316159 2.929000 11 12 13 14 15 11 C 0.000000 12 H 1.101254 0.000000 13 H 1.099024 1.753729 0.000000 14 C 2.963928 3.336707 3.982614 0.000000 15 H 3.552195 3.608280 4.635823 1.101611 0.000000 16 H 3.888704 4.387392 4.824909 1.098834 1.737239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348846 1.413191 -0.147159 2 1 0 0.672723 2.426577 -0.384317 3 6 0 -0.953142 1.140540 -0.021275 4 1 0 -1.692291 1.929140 -0.154846 5 6 0 -0.474407 -1.291811 -0.332452 6 1 0 -0.793449 -2.311590 -0.077612 7 1 0 -0.524458 -1.217940 -1.428739 8 6 0 0.980976 -1.081372 0.116767 9 1 0 1.628840 -1.676802 -0.541428 10 1 0 1.124432 -1.502406 1.121430 11 6 0 -1.441685 -0.256417 0.265349 12 1 0 -1.537962 -0.409170 1.351700 13 1 0 -2.448608 -0.410939 -0.147061 14 6 0 1.442448 0.404068 0.090981 15 1 0 1.898436 0.652540 1.062517 16 1 0 2.254121 0.551399 -0.634909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6409426 4.5165323 2.5145573 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3645970285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.642554779 A.U. after 11 cycles Convg = 0.8824D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493663 0.000876680 -0.000016695 2 1 -0.000324216 0.000131979 0.000667420 3 6 -0.000021649 -0.000121968 -0.001308338 4 1 0.000264284 -0.000004909 0.000111927 5 6 -0.000588029 -0.001171005 -0.001493988 6 1 0.000261697 0.000738255 0.000209345 7 1 -0.000324380 0.001084590 0.001291726 8 6 0.000726210 -0.002464335 -0.001356656 9 1 0.000402341 0.000737841 0.001570912 10 1 -0.001435536 0.002651392 0.000196129 11 6 -0.001051910 -0.001804460 -0.000702634 12 1 -0.000052594 -0.000705514 0.000402784 13 1 0.000956235 0.000930760 0.000233760 14 6 0.002303381 -0.000074122 0.002386529 15 1 0.001089445 -0.000956709 -0.000714269 16 1 -0.001711615 0.000151524 -0.001477953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651392 RMS 0.001097352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001252692 RMS 0.000538088 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.17D-03 DEPred=-2.50D-03 R= 8.66D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.9497D+00 3.0524D+00 Trust test= 8.66D-01 RLast= 1.02D+00 DXMaxT set to 2.95D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14277 0.00003 0.00848 0.01331 0.01359 Eigenvalues --- 0.01798 0.02882 0.03208 0.03937 0.04630 Eigenvalues --- 0.04866 0.05277 0.05789 0.06714 0.07857 Eigenvalues --- 0.08440 0.08927 0.09662 0.10070 0.11774 Eigenvalues --- 0.12520 0.14674 0.15957 0.16677 0.19440 Eigenvalues --- 0.20875 0.22680 0.25602 0.26203 0.28452 Eigenvalues --- 0.28578 0.28637 0.29526 0.30520 0.30971 Eigenvalues --- 0.31966 0.33097 0.33523 0.33829 0.34631 Eigenvalues --- 0.35146 0.55082 RFO step: Lambda=-1.42894422D-01 EMin=-1.42771281D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.52D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.28D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06889911 RMS(Int)= 0.00341668 Iteration 2 RMS(Cart)= 0.00301005 RMS(Int)= 0.00184500 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00184498 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00184498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 -0.00018 0.00000 -0.00108 -0.00108 2.05871 R2 2.52500 0.00000 0.00000 0.00392 0.00455 2.52955 R3 2.84779 0.00099 0.00000 0.08777 0.08883 2.93662 R4 2.05804 -0.00015 0.00000 -0.00718 -0.00718 2.05087 R5 2.84861 0.00051 0.00000 0.03424 0.03380 2.88242 R6 2.07585 -0.00071 0.00000 -0.05354 -0.05354 2.02231 R7 2.07853 -0.00117 0.00000 -0.09385 -0.09385 1.98468 R8 2.90565 0.00051 0.00000 0.10610 0.10559 3.01124 R9 2.90615 -0.00120 0.00000 -0.15455 -0.15583 2.75032 R10 2.07654 -0.00125 0.00000 -0.10677 -0.10677 1.96977 R11 2.07629 -0.00102 0.00000 -0.09802 -0.09802 1.97827 R12 2.93982 0.00008 0.00000 0.08084 0.08137 3.02119 R13 2.08107 0.00050 0.00000 0.03450 0.03450 2.11557 R14 2.07685 -0.00092 0.00000 -0.04030 -0.04030 2.03655 R15 2.08174 -0.00024 0.00000 -0.03501 -0.03501 2.04673 R16 2.07650 -0.00029 0.00000 -0.02422 -0.02422 2.05228 A1 2.09410 -0.00025 0.00000 -0.05171 -0.05259 2.04151 A2 2.02787 0.00038 0.00000 0.01687 0.01598 2.04385 A3 2.15987 -0.00013 0.00000 0.03297 0.03411 2.19399 A4 2.09673 -0.00042 0.00000 -0.04241 -0.04247 2.05426 A5 2.12095 0.00043 0.00000 0.02525 0.02502 2.14596 A6 2.06508 0.00000 0.00000 0.01794 0.01788 2.08296 A7 1.85496 0.00030 0.00000 0.04659 0.04237 1.89734 A8 1.91154 0.00040 0.00000 0.04890 0.04870 1.96024 A9 1.93068 -0.00039 0.00000 -0.07610 -0.07530 1.85538 A10 1.90188 0.00021 0.00000 0.02858 0.02828 1.93016 A11 1.88978 -0.00031 0.00000 -0.05063 -0.05047 1.83931 A12 1.97103 -0.00017 0.00000 0.00556 0.00425 1.97527 A13 1.88483 0.00027 0.00000 0.05923 0.06084 1.94567 A14 1.91589 -0.00035 0.00000 -0.01842 -0.01662 1.89927 A15 1.98954 0.00074 0.00000 0.07173 0.07273 2.06228 A16 1.83701 0.00065 0.00000 0.09712 0.09116 1.92817 A17 1.90983 -0.00068 0.00000 -0.10013 -0.10249 1.80734 A18 1.92019 -0.00061 0.00000 -0.10462 -0.10545 1.81474 A19 1.92428 -0.00010 0.00000 0.00357 0.00159 1.92588 A20 1.92245 0.00036 0.00000 0.00320 0.00365 1.92609 A21 1.93465 -0.00053 0.00000 -0.06832 -0.06748 1.86717 A22 1.92310 -0.00041 0.00000 0.01280 0.01293 1.93603 A23 1.91318 0.00062 0.00000 0.05845 0.05906 1.97224 A24 1.84478 0.00005 0.00000 -0.00972 -0.01138 1.83341 A25 2.01169 -0.00080 0.00000 -0.11781 -0.11831 1.89338 A26 1.86368 0.00085 0.00000 0.12273 0.12318 1.98685 A27 1.91970 -0.00003 0.00000 -0.01502 -0.02302 1.89668 A28 1.90026 -0.00016 0.00000 0.01860 0.02235 1.92261 A29 1.93702 0.00007 0.00000 -0.01805 -0.02472 1.91230 A30 1.81997 0.00019 0.00000 0.03119 0.03087 1.85084 D1 -0.00034 -0.00019 0.00000 -0.00757 -0.00739 -0.00773 D2 3.10935 0.00006 0.00000 0.02209 0.02172 3.13107 D3 3.08331 -0.00031 0.00000 -0.04749 -0.04660 3.03672 D4 -0.09018 -0.00005 0.00000 -0.01782 -0.01749 -0.10767 D5 -2.91698 -0.00029 0.00000 -0.01067 -0.01354 -2.93051 D6 1.25329 -0.00020 0.00000 -0.04935 -0.04771 1.20558 D7 -0.71140 -0.00086 0.00000 -0.14228 -0.14116 -0.85256 D8 0.28053 -0.00016 0.00000 0.02999 0.02780 0.30834 D9 -1.83238 -0.00007 0.00000 -0.00869 -0.00637 -1.83876 D10 2.48611 -0.00073 0.00000 -0.10162 -0.09982 2.38629 D11 -0.52232 -0.00009 0.00000 -0.01999 -0.01993 -0.54225 D12 1.60373 -0.00043 0.00000 0.00054 -0.00011 1.60361 D13 -2.64400 -0.00046 0.00000 -0.05053 -0.05017 -2.69418 D14 2.58793 0.00015 0.00000 0.00808 0.00857 2.59650 D15 -1.56921 -0.00019 0.00000 0.02861 0.02839 -1.54082 D16 0.46625 -0.00022 0.00000 -0.02246 -0.02167 0.44458 D17 1.23419 0.00026 0.00000 0.13575 0.13604 1.37023 D18 -0.75981 -0.00047 0.00000 -0.00155 -0.00084 -0.76065 D19 -2.92278 0.00007 0.00000 0.09804 0.09992 -2.82286 D20 -0.78823 -0.00044 0.00000 0.03686 0.03545 -0.75278 D21 -2.78223 -0.00117 0.00000 -0.10043 -0.10143 -2.88366 D22 1.33799 -0.00062 0.00000 -0.00085 -0.00067 1.33732 D23 -2.88897 -0.00008 0.00000 0.07747 0.07713 -2.81184 D24 1.40021 -0.00080 0.00000 -0.05983 -0.05975 1.34046 D25 -0.76276 -0.00026 0.00000 0.03976 0.04101 -0.72175 D26 3.08466 -0.00006 0.00000 -0.02308 -0.02373 3.06092 D27 0.95900 -0.00018 0.00000 -0.03793 -0.03812 0.92087 D28 -1.06415 -0.00037 0.00000 -0.06753 -0.06858 -1.13273 D29 -1.17243 -0.00009 0.00000 -0.03846 -0.03773 -1.21016 D30 2.98509 -0.00021 0.00000 -0.05330 -0.05212 2.93297 D31 0.96195 -0.00041 0.00000 -0.08291 -0.08258 0.87937 D32 0.93522 -0.00016 0.00000 -0.03383 -0.03409 0.90113 D33 -1.19044 -0.00028 0.00000 -0.04868 -0.04848 -1.23892 D34 3.06960 -0.00047 0.00000 -0.07828 -0.07894 2.99066 D35 0.16563 0.00012 0.00000 -0.06289 -0.06037 0.10525 D36 2.25856 0.00057 0.00000 0.03086 0.03211 2.29067 D37 -2.03109 0.00075 0.00000 0.06918 0.06825 -1.96284 D38 2.27798 0.00048 0.00000 -0.01111 -0.01207 2.26591 D39 -1.91227 0.00092 0.00000 0.08264 0.08041 -1.83186 D40 0.08127 0.00110 0.00000 0.12096 0.11655 0.19782 D41 -1.99502 0.00052 0.00000 -0.00986 -0.00606 -2.00108 D42 0.09791 0.00097 0.00000 0.08390 0.08642 0.18433 D43 2.09145 0.00115 0.00000 0.12221 0.12256 2.21401 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.261242 0.001800 NO RMS Displacement 0.069003 0.001200 NO Predicted change in Energy=-2.806713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637033 1.288986 -0.114554 2 1 0 1.093697 2.258674 -0.309494 3 6 0 -0.697139 1.256049 -0.011146 4 1 0 -1.234849 2.192443 -0.120007 5 6 0 -0.787556 -1.166915 -0.341955 6 1 0 -1.342327 -2.035906 -0.055028 7 1 0 -0.874917 -1.039265 -1.380752 8 6 0 0.745044 -1.259520 0.084353 9 1 0 1.287320 -1.863375 -0.569713 10 1 0 0.802055 -1.633474 1.060478 11 6 0 -1.477933 -0.028719 0.246342 12 1 0 -1.630608 -0.178042 1.345295 13 1 0 -2.466843 0.117944 -0.156124 14 6 0 1.596136 0.092766 0.138578 15 1 0 2.137149 0.155981 1.074727 16 1 0 2.349714 0.079837 -0.643334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089422 0.000000 3 C 1.338578 2.073972 0.000000 4 H 2.078510 2.337182 1.085273 0.000000 5 C 2.848265 3.908303 2.447114 3.396266 0.000000 6 H 3.869924 4.943924 3.354871 4.230214 1.070160 7 H 3.051229 3.987410 2.678786 3.487544 1.050250 8 C 2.558537 3.557298 2.901224 3.984694 1.593480 9 H 3.250757 4.134790 3.739101 4.797211 2.200464 10 H 3.154156 4.136507 3.427142 4.492233 2.170567 11 C 2.517871 3.486317 1.525309 2.264257 1.455406 12 H 3.070102 4.012200 2.183555 2.814771 2.129653 13 H 3.317696 4.157366 2.109065 2.413018 2.122593 14 C 1.553994 2.268121 2.575802 3.534117 2.738558 15 H 2.224509 2.725102 3.228383 4.116423 3.508696 16 H 2.162158 2.536998 3.326627 4.193575 3.389349 6 7 8 9 10 6 H 0.000000 7 H 1.723169 0.000000 8 C 2.231438 2.195294 0.000000 9 H 2.685090 2.451981 1.042356 0.000000 10 H 2.450445 3.020749 1.046857 1.716350 0.000000 11 C 2.034211 2.008051 2.546123 3.417387 2.904549 12 H 2.344285 2.957044 2.898843 3.875811 2.849080 13 H 2.431837 2.317990 3.503064 4.265023 3.902984 14 C 3.633634 3.113834 1.598743 2.103219 2.111958 15 H 4.264677 4.065776 2.218658 2.739377 2.232672 16 H 4.295770 3.492051 2.213227 2.215891 2.869435 11 12 13 14 15 11 C 0.000000 12 H 1.119511 0.000000 13 H 1.077697 1.743891 0.000000 14 C 3.078356 3.455631 4.073731 0.000000 15 H 3.713376 3.792199 4.765835 1.083082 0.000000 16 H 3.931182 4.456918 4.841286 1.086017 1.732835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764006 1.232478 -0.145087 2 1 0 1.316596 2.146813 -0.358337 3 6 0 -0.564344 1.340992 -0.020584 4 1 0 -1.002558 2.327595 -0.131933 5 6 0 -0.914036 -1.062202 -0.321816 6 1 0 -1.552075 -1.865179 -0.016240 7 1 0 -1.004824 -0.936372 -1.360540 8 6 0 0.607277 -1.311167 0.081672 9 1 0 1.072209 -1.975127 -0.573692 10 1 0 0.640996 -1.679354 1.061065 11 6 0 -1.471252 0.148029 0.263894 12 1 0 -1.620411 0.026475 1.366745 13 1 0 -2.445881 0.393836 -0.124831 14 6 0 1.596367 -0.055365 0.106972 15 1 0 2.156558 -0.040100 1.033805 16 1 0 2.331285 -0.155180 -0.686353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8055863 4.2850774 2.4756096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.9788685913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757442. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.622499037 A.U. after 13 cycles Convg = 0.9303D-08 -V/T = 2.0093 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 0.016769285 -0.003333175 0.013684840 2 1 0.003210277 -0.000272122 -0.000755664 3 6 0.005212041 -0.008270928 0.005829334 4 1 -0.003915537 0.000345897 -0.001720128 5 6 0.042132271 -0.013188914 0.011964303 6 1 0.000385120 -0.023086542 0.001167638 7 1 0.002949864 -0.003617945 -0.035718604 8 6 -0.018334957 0.045404384 -0.003875842 9 1 0.012474052 -0.032042693 -0.021469856 10 1 -0.001353114 -0.021396542 0.030482961 11 6 -0.003026887 0.050215401 0.035470145 12 1 0.001997064 0.003619475 -0.008258791 13 1 -0.013433769 -0.003641451 -0.005766699 14 6 -0.050283450 0.003657695 -0.024630446 15 1 0.000042755 0.004917846 0.009083995 16 1 0.005174984 0.000689612 -0.005487187 ------------------------------------------------------------------- Cartesian Forces: Max 0.050283450 RMS 0.019051152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052188048 RMS 0.011137671 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.94165. Iteration 1 RMS(Cart)= 0.06497198 RMS(Int)= 0.00255352 Iteration 2 RMS(Cart)= 0.00266967 RMS(Int)= 0.00010118 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00010107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00124 0.00102 0.00000 0.00102 2.05973 R2 2.52955 -0.00489 -0.00428 0.00000 -0.00432 2.52522 R3 2.93662 -0.02253 -0.08365 0.00000 -0.08372 2.85291 R4 2.05087 0.00241 0.00676 0.00000 0.00676 2.05763 R5 2.88242 -0.00713 -0.03183 0.00000 -0.03180 2.85061 R6 2.02231 0.01886 0.05041 0.00000 0.05041 2.07272 R7 1.98468 0.03465 0.08837 0.00000 0.08837 2.07306 R8 3.01124 -0.02561 -0.09943 0.00000 -0.09940 2.91184 R9 2.75032 0.05219 0.14674 0.00000 0.14681 2.89713 R10 1.96977 0.03852 0.10054 0.00000 0.10054 2.07031 R11 1.97827 0.03599 0.09230 0.00000 0.09230 2.07057 R12 3.02119 -0.00759 -0.07662 0.00000 -0.07666 2.94453 R13 2.11557 -0.00886 -0.03249 0.00000 -0.03249 2.08308 R14 2.03655 0.01399 0.03795 0.00000 0.03795 2.07450 R15 2.04673 0.00816 0.03297 0.00000 0.03297 2.07970 R16 2.05228 0.00753 0.02281 0.00000 0.02281 2.07508 A1 2.04151 0.00644 0.04952 0.00000 0.04957 2.09109 A2 2.04385 0.00087 -0.01505 0.00000 -0.01499 2.02885 A3 2.19399 -0.00719 -0.03212 0.00000 -0.03220 2.16179 A4 2.05426 0.00451 0.03999 0.00000 0.04000 2.09426 A5 2.14596 -0.00291 -0.02356 0.00000 -0.02355 2.12242 A6 2.08296 -0.00160 -0.01683 0.00000 -0.01683 2.06613 A7 1.89734 -0.00159 -0.03990 0.00000 -0.03967 1.85767 A8 1.96024 -0.00815 -0.04586 0.00000 -0.04586 1.91438 A9 1.85538 0.01100 0.07091 0.00000 0.07087 1.92625 A10 1.93016 -0.00081 -0.02663 0.00000 -0.02662 1.90354 A11 1.83931 0.00623 0.04753 0.00000 0.04752 1.88683 A12 1.97527 -0.00541 -0.00400 0.00000 -0.00393 1.97135 A13 1.94567 -0.00459 -0.05729 0.00000 -0.05739 1.88828 A14 1.89927 0.00135 0.01565 0.00000 0.01554 1.91481 A15 2.06228 -0.01223 -0.06849 0.00000 -0.06857 1.99370 A16 1.92817 -0.00401 -0.08584 0.00000 -0.08552 1.84266 A17 1.80734 0.01242 0.09651 0.00000 0.09667 1.90400 A18 1.81474 0.00792 0.09930 0.00000 0.09936 1.91410 A19 1.92588 0.00141 -0.00150 0.00000 -0.00138 1.92449 A20 1.92609 -0.00154 -0.00343 0.00000 -0.00346 1.92264 A21 1.86717 0.00234 0.06355 0.00000 0.06350 1.93066 A22 1.93603 -0.00005 -0.01218 0.00000 -0.01220 1.92384 A23 1.97224 -0.00269 -0.05561 0.00000 -0.05565 1.91659 A24 1.83341 0.00051 0.01071 0.00000 0.01080 1.84421 A25 1.89338 0.02530 0.11140 0.00000 0.11147 2.00485 A26 1.98685 -0.01437 -0.11599 0.00000 -0.11604 1.87082 A27 1.89668 -0.00451 0.02168 0.00000 0.02211 1.91879 A28 1.92261 -0.00502 -0.02104 0.00000 -0.02126 1.90135 A29 1.91230 -0.00684 0.02328 0.00000 0.02365 1.93595 A30 1.85084 0.00456 -0.02907 0.00000 -0.02906 1.82178 D1 -0.00773 0.00339 0.00696 0.00000 0.00695 -0.00078 D2 3.13107 0.00208 -0.02045 0.00000 -0.02043 3.11064 D3 3.03672 0.00508 0.04388 0.00000 0.04383 3.08055 D4 -0.10767 0.00377 0.01647 0.00000 0.01646 -0.09121 D5 -2.93051 0.00174 0.01275 0.00000 0.01289 -2.91762 D6 1.20558 -0.00075 0.04493 0.00000 0.04484 1.25041 D7 -0.85256 0.00544 0.13293 0.00000 0.13288 -0.71967 D8 0.30834 -0.00022 -0.02618 0.00000 -0.02608 0.28226 D9 -1.83876 -0.00272 0.00600 0.00000 0.00587 -1.83289 D10 2.38629 0.00348 0.09400 0.00000 0.09392 2.48021 D11 -0.54225 0.00269 0.01877 0.00000 0.01877 -0.52348 D12 1.60361 0.00253 0.00011 0.00000 0.00014 1.60376 D13 -2.69418 0.00362 0.04725 0.00000 0.04723 -2.64695 D14 2.59650 0.00137 -0.00807 0.00000 -0.00809 2.58841 D15 -1.54082 0.00121 -0.02673 0.00000 -0.02672 -1.56754 D16 0.44458 0.00231 0.02041 0.00000 0.02037 0.46494 D17 1.37023 -0.00739 -0.12810 0.00000 -0.12813 1.24210 D18 -0.76065 -0.00030 0.00079 0.00000 0.00076 -0.75990 D19 -2.82286 -0.00358 -0.09409 0.00000 -0.09420 -2.91706 D20 -0.75278 0.00089 -0.03338 0.00000 -0.03331 -0.78608 D21 -2.88366 0.00798 0.09552 0.00000 0.09558 -2.78808 D22 1.33732 0.00470 0.00063 0.00000 0.00062 1.33794 D23 -2.81184 -0.00293 -0.07263 0.00000 -0.07262 -2.88446 D24 1.34046 0.00416 0.05627 0.00000 0.05627 1.39672 D25 -0.72175 0.00088 -0.03862 0.00000 -0.03869 -0.76044 D26 3.06092 -0.00362 0.02235 0.00000 0.02238 3.08330 D27 0.92087 -0.00259 0.03590 0.00000 0.03591 0.95678 D28 -1.13273 -0.00145 0.06458 0.00000 0.06464 -1.06809 D29 -1.21016 0.00228 0.03553 0.00000 0.03549 -1.17467 D30 2.93297 0.00330 0.04908 0.00000 0.04901 2.98199 D31 0.87937 0.00444 0.07776 0.00000 0.07775 0.95712 D32 0.90113 0.00229 0.03211 0.00000 0.03212 0.93325 D33 -1.23892 0.00332 0.04566 0.00000 0.04565 -1.19328 D34 2.99066 0.00446 0.07434 0.00000 0.07438 3.06504 D35 0.10525 0.00607 0.05685 0.00000 0.05672 0.16198 D36 2.29067 0.00199 -0.03023 0.00000 -0.03030 2.26036 D37 -1.96284 0.00061 -0.06426 0.00000 -0.06422 -2.02707 D38 2.26591 0.00215 0.01136 0.00000 0.01142 2.27733 D39 -1.83186 -0.00193 -0.07572 0.00000 -0.07561 -1.90747 D40 0.19782 -0.00331 -0.10975 0.00000 -0.10953 0.08829 D41 -2.00108 0.00566 0.00571 0.00000 0.00552 -1.99556 D42 0.18433 0.00157 -0.08138 0.00000 -0.08151 0.10282 D43 2.21401 0.00019 -0.11541 0.00000 -0.11543 2.09858 Item Value Threshold Converged? Maximum Force 0.052188 0.000450 NO RMS Force 0.011138 0.000300 NO Maximum Displacement 0.246010 0.001800 NO RMS Displacement 0.064983 0.001200 NO Predicted change in Energy=-6.440780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631882 1.309364 -0.114873 2 1 0 1.152265 2.241554 -0.334512 3 6 0 -0.697805 1.306150 0.017769 4 1 0 -1.258082 2.233211 -0.092863 5 6 0 -0.735827 -1.162963 -0.342758 6 1 0 -1.258758 -2.096319 -0.101010 7 1 0 -0.779521 -1.056272 -1.433698 8 6 0 0.738204 -1.265636 0.094283 9 1 0 1.247394 -1.962150 -0.580879 10 1 0 0.797953 -1.722714 1.088298 11 6 0 -1.462792 0.033269 0.282489 12 1 0 -1.583443 -0.118753 1.367588 13 1 0 -2.480921 0.102878 -0.122093 14 6 0 1.501116 0.092997 0.095027 15 1 0 2.006966 0.218073 1.064376 16 1 0 2.317344 0.084774 -0.639478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089962 0.000000 3 C 1.336291 2.102818 0.000000 4 H 2.103793 2.422445 1.088848 0.000000 5 C 2.834601 3.893032 2.495586 3.445170 0.000000 6 H 3.895304 4.968370 3.450445 4.329538 1.096837 7 H 3.054111 3.976891 2.773891 3.584349 1.097015 8 C 2.585667 3.557484 2.946534 4.032631 1.540881 9 H 3.361372 4.211992 3.850191 4.910868 2.151410 10 H 3.266297 4.226742 3.543634 4.612132 2.171111 11 C 2.484749 3.477893 1.508479 2.241102 1.533096 12 H 3.024050 3.994033 2.153304 2.787563 2.175802 13 H 3.338444 4.221268 2.155673 2.456523 2.167118 14 C 1.509693 2.218670 2.512561 3.496997 2.602500 15 H 2.114805 2.604204 3.097594 4.007558 3.377899 16 H 2.148397 2.470246 3.318864 4.206928 3.311608 6 7 8 9 10 6 H 0.000000 7 H 1.757106 0.000000 8 C 2.171643 2.163804 0.000000 9 H 2.555205 2.378298 1.095559 0.000000 10 H 2.405015 3.048448 1.095700 1.745131 0.000000 11 C 2.173441 2.144588 2.562608 3.474508 2.973848 12 H 2.484547 3.061444 2.885602 3.899780 2.884743 13 H 2.516067 2.441044 3.504628 4.286625 3.943203 14 C 3.528234 2.976428 1.558178 2.178269 2.185825 15 H 4.168871 3.953333 2.179961 2.834994 2.286687 16 H 4.223224 3.394605 2.203564 2.310439 2.925880 11 12 13 14 15 11 C 0.000000 12 H 1.102319 0.000000 13 H 1.097779 1.753208 0.000000 14 C 2.970430 3.343465 3.987964 0.000000 15 H 3.561561 3.618899 4.643502 1.100530 0.000000 16 H 3.891285 4.391569 4.826113 1.098086 1.737014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419465 1.393693 -0.147070 2 1 0 0.789458 2.391450 -0.382874 3 6 0 -0.894406 1.184953 -0.021196 4 1 0 -1.591835 2.010601 -0.153442 5 6 0 -0.542874 -1.266143 -0.331840 6 1 0 -0.915383 -2.265026 -0.073921 7 1 0 -0.593743 -1.188571 -1.424926 8 6 0 0.925434 -1.128436 0.114727 9 1 0 1.542814 -1.749505 -0.543578 10 1 0 1.047751 -1.551360 1.118087 11 6 0 -1.453078 -0.186651 0.265328 12 1 0 -1.557390 -0.334821 1.352651 13 1 0 -2.466205 -0.285031 -0.145786 14 6 0 1.466464 0.332619 0.091863 15 1 0 1.938544 0.553913 1.061056 16 1 0 2.279948 0.438147 -0.638138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433447 4.5086963 2.5122257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3276073376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.642631015 A.U. after 14 cycles Convg = 0.6726D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603830 0.000363484 0.000803382 2 1 -0.000120819 0.000089364 0.000579858 3 6 0.000360097 -0.000599127 -0.000871853 4 1 0.000019605 0.000003492 0.000006063 5 6 0.001672090 -0.001459293 -0.000617016 6 1 0.000398003 -0.000527726 0.000221454 7 1 -0.000055252 0.000768115 -0.000571834 8 6 -0.000261214 0.000327028 -0.001503015 9 1 0.000802399 -0.001014105 0.000519255 10 1 -0.001442742 0.001276170 0.001611132 11 6 -0.000911665 0.000826033 0.001146050 12 1 0.000041899 -0.000450172 -0.000155473 13 1 0.000174953 0.000610132 -0.000081157 14 6 -0.000916751 0.000150845 0.000842958 15 1 0.000973446 -0.000559823 -0.000235205 16 1 -0.001337878 0.000195583 -0.001694597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694597 RMS 0.000806214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001275973 RMS 0.000435686 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00831 0.01302 0.01354 0.01778 Eigenvalues --- 0.02885 0.03084 0.03857 0.04585 0.04770 Eigenvalues --- 0.05175 0.05469 0.05853 0.07867 0.08418 Eigenvalues --- 0.08863 0.09168 0.09651 0.10045 0.11877 Eigenvalues --- 0.12546 0.15834 0.15969 0.19409 0.20236 Eigenvalues --- 0.21963 0.25263 0.25652 0.27106 0.28566 Eigenvalues --- 0.28635 0.29044 0.30507 0.30911 0.31965 Eigenvalues --- 0.33068 0.33324 0.33651 0.34600 0.35061 Eigenvalues --- 0.35609 0.55201 RFO step: Lambda=-2.35037182D-03 EMin= 3.40895501D-05 Quartic linear search produced a step of -0.00777. Iteration 1 RMS(Cart)= 0.09307914 RMS(Int)= 0.01018931 Iteration 2 RMS(Cart)= 0.01069826 RMS(Int)= 0.00155834 Iteration 3 RMS(Cart)= 0.00009614 RMS(Int)= 0.00155575 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00155575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00010 0.00000 -0.00016 -0.00016 2.05957 R2 2.52522 -0.00037 0.00000 0.00083 0.00190 2.52713 R3 2.85291 -0.00061 -0.00004 0.00438 0.00427 2.85718 R4 2.05763 -0.00001 0.00000 -0.00027 -0.00027 2.05736 R5 2.85061 0.00001 -0.00002 0.00367 0.00499 2.85560 R6 2.07272 0.00031 0.00002 -0.00141 -0.00139 2.07134 R7 2.07306 0.00065 0.00004 -0.00210 -0.00206 2.07100 R8 2.91184 -0.00127 -0.00005 -0.00875 -0.01004 2.90180 R9 2.89713 0.00128 0.00007 -0.00852 -0.00801 2.88912 R10 2.07031 0.00070 0.00005 -0.00238 -0.00233 2.06798 R11 2.07057 0.00085 0.00004 -0.00178 -0.00174 2.06884 R12 2.94453 -0.00048 -0.00004 -0.00825 -0.00965 2.93488 R13 2.08308 -0.00010 -0.00002 0.00175 0.00174 2.08482 R14 2.07450 -0.00009 0.00002 -0.00278 -0.00276 2.07175 R15 2.07970 0.00018 0.00002 0.00031 0.00033 2.08003 R16 2.07508 0.00013 0.00001 0.00045 0.00047 2.07555 A1 2.09109 0.00014 0.00002 -0.00261 -0.00108 2.09001 A2 2.02885 0.00040 -0.00001 -0.00580 -0.00429 2.02456 A3 2.16179 -0.00055 -0.00001 0.00980 0.00643 2.16822 A4 2.09426 -0.00010 0.00002 -0.00440 -0.00350 2.09076 A5 2.12242 0.00018 -0.00001 0.00680 0.00494 2.12735 A6 2.06613 -0.00008 -0.00001 -0.00275 -0.00186 2.06427 A7 1.85767 0.00015 -0.00002 0.00300 0.00222 1.85989 A8 1.91438 -0.00012 -0.00002 0.00738 0.00957 1.92395 A9 1.92625 0.00025 0.00003 0.01171 0.01315 1.93940 A10 1.90354 0.00014 -0.00001 -0.00071 -0.00022 1.90333 A11 1.88683 0.00004 0.00002 0.00463 0.00582 1.89265 A12 1.97135 -0.00043 0.00000 -0.02462 -0.02916 1.94219 A13 1.88828 0.00002 -0.00003 0.00829 0.01108 1.89937 A14 1.91481 -0.00022 0.00001 -0.00464 -0.00272 1.91209 A15 1.99370 0.00003 -0.00003 -0.01887 -0.02647 1.96723 A16 1.84266 0.00031 -0.00004 -0.00066 -0.00191 1.84075 A17 1.90400 0.00002 0.00005 0.00941 0.01169 1.91570 A18 1.91410 -0.00014 0.00005 0.00796 0.01018 1.92429 A19 1.92449 -0.00003 0.00000 -0.00793 -0.00920 1.91529 A20 1.92264 0.00027 0.00000 0.00373 0.00331 1.92595 A21 1.93066 -0.00035 0.00003 0.00109 0.00224 1.93291 A22 1.92384 -0.00040 -0.00001 -0.00896 -0.00863 1.91521 A23 1.91659 0.00044 -0.00003 0.00985 0.01020 1.92679 A24 1.84421 0.00007 0.00000 0.00271 0.00256 1.84677 A25 2.00485 0.00070 0.00005 -0.00952 -0.01583 1.98902 A26 1.87082 -0.00004 -0.00006 -0.00202 0.00022 1.87104 A27 1.91879 -0.00040 0.00001 0.00419 0.00598 1.92477 A28 1.90135 -0.00033 -0.00001 -0.00445 -0.00296 1.89839 A29 1.93595 -0.00037 0.00001 0.01550 0.01755 1.95350 A30 1.82178 0.00044 -0.00001 -0.00404 -0.00486 1.81692 D1 -0.00078 0.00001 0.00000 -0.01575 -0.01580 -0.01658 D2 3.11064 0.00015 -0.00001 -0.02981 -0.02960 3.08104 D3 3.08055 0.00002 0.00002 0.01266 0.01300 3.09355 D4 -0.09121 0.00016 0.00001 -0.00141 -0.00080 -0.09201 D5 -2.91762 -0.00021 0.00000 -0.12218 -0.12195 -3.03957 D6 1.25041 -0.00021 0.00002 -0.10892 -0.10838 1.14204 D7 -0.71967 -0.00050 0.00006 -0.10518 -0.10573 -0.82540 D8 0.28226 -0.00022 -0.00001 -0.14973 -0.14985 0.13241 D9 -1.83289 -0.00021 0.00000 -0.13647 -0.13628 -1.96916 D10 2.48021 -0.00051 0.00005 -0.13273 -0.13363 2.34658 D11 -0.52348 0.00009 0.00001 0.05760 0.05775 -0.46573 D12 1.60376 -0.00025 0.00000 0.04357 0.04310 1.64686 D13 -2.64695 -0.00022 0.00002 0.04979 0.04961 -2.59734 D14 2.58841 0.00023 0.00000 0.04372 0.04412 2.63253 D15 -1.56754 -0.00011 -0.00001 0.02970 0.02947 -1.53806 D16 0.46494 -0.00007 0.00001 0.03591 0.03597 0.50092 D17 1.24210 -0.00018 -0.00006 -0.19491 -0.19430 1.04780 D18 -0.75990 -0.00045 0.00000 -0.19621 -0.19665 -0.95655 D19 -2.91706 -0.00013 -0.00004 -0.18931 -0.18898 -3.10604 D20 -0.78608 -0.00038 -0.00002 -0.20225 -0.20227 -0.98835 D21 -2.78808 -0.00064 0.00005 -0.20355 -0.20462 -2.99270 D22 1.33794 -0.00032 0.00000 -0.19665 -0.19695 1.14100 D23 -2.88446 -0.00025 -0.00004 -0.19169 -0.19096 -3.07542 D24 1.39672 -0.00051 0.00003 -0.19299 -0.19331 1.20341 D25 -0.76044 -0.00019 -0.00002 -0.18610 -0.18564 -0.94608 D26 3.08330 -0.00029 0.00001 0.03772 0.03649 3.11980 D27 0.95678 -0.00034 0.00002 0.04425 0.04397 1.00075 D28 -1.06809 -0.00045 0.00003 0.04040 0.03996 -1.02814 D29 -1.17467 0.00005 0.00002 0.05036 0.04990 -1.12477 D30 2.98199 0.00000 0.00002 0.05688 0.05738 3.03937 D31 0.95712 -0.00011 0.00004 0.05303 0.05336 1.01048 D32 0.93325 -0.00002 0.00002 0.03707 0.03539 0.96864 D33 -1.19328 -0.00007 0.00002 0.04359 0.04287 -1.15041 D34 3.06504 -0.00018 0.00004 0.03974 0.03885 3.10389 D35 0.16198 0.00048 0.00003 0.23001 0.22890 0.39088 D36 2.26036 0.00065 -0.00001 0.21779 0.21669 2.47705 D37 -2.02707 0.00078 -0.00003 0.21888 0.21880 -1.80827 D38 2.27733 0.00054 0.00001 0.23484 0.23366 2.51099 D39 -1.90747 0.00071 -0.00004 0.22261 0.22145 -1.68602 D40 0.08829 0.00084 -0.00005 0.22370 0.22355 0.31184 D41 -1.99556 0.00085 0.00000 0.24368 0.24377 -1.75180 D42 0.10282 0.00101 -0.00004 0.23145 0.23155 0.33438 D43 2.09858 0.00114 -0.00006 0.23255 0.23366 2.33224 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.395727 0.001800 NO RMS Displacement 0.099535 0.001200 NO Predicted change in Energy=-2.262278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627439 1.305542 -0.087863 2 1 0 1.141569 2.246128 -0.284831 3 6 0 -0.700510 1.295510 0.069677 4 1 0 -1.258686 2.228684 0.015754 5 6 0 -0.714276 -1.150107 -0.377686 6 1 0 -1.243380 -2.098321 -0.228078 7 1 0 -0.676787 -0.980602 -1.459773 8 6 0 0.719094 -1.250551 0.163912 9 1 0 1.243829 -2.047777 -0.371470 10 1 0 0.693699 -1.569591 1.210867 11 6 0 -1.471198 0.010876 0.267755 12 1 0 -1.613383 -0.189246 1.343333 13 1 0 -2.478731 0.093060 -0.156557 14 6 0 1.506744 0.080905 0.026561 15 1 0 2.135737 0.214096 0.919970 16 1 0 2.224818 0.048859 -0.803907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089876 0.000000 3 C 1.337299 2.103000 0.000000 4 H 2.102473 2.419066 1.088706 0.000000 5 C 2.813256 3.871330 2.486236 3.444911 0.000000 6 H 3.886632 4.956354 3.449849 4.333897 1.096104 7 H 2.968096 3.885704 2.742347 3.579847 1.095924 8 C 2.570098 3.550581 2.916605 4.004827 1.535567 9 H 3.421275 4.295997 3.892639 4.969975 2.154072 10 H 3.155547 4.122792 3.384515 4.434748 2.163760 11 C 2.491365 3.482564 1.511118 2.242172 1.528859 12 H 3.050245 4.021409 2.158712 2.781126 2.166461 13 H 3.335135 4.214111 2.158504 2.465582 2.169716 14 C 1.511955 2.217771 2.519742 3.501525 2.571330 15 H 2.117060 2.563019 3.152262 4.049478 3.415777 16 H 2.154899 2.504169 3.297701 4.190260 3.202726 6 7 8 9 10 6 H 0.000000 7 H 1.757099 0.000000 8 C 2.173402 2.158173 0.000000 9 H 2.491852 2.451945 1.094326 0.000000 10 H 2.470302 3.058996 1.094781 1.742153 0.000000 11 C 2.178638 2.144405 2.529696 3.466704 2.841499 12 H 2.500160 3.059552 2.820966 3.815541 2.691751 13 H 2.516616 2.469438 3.483400 4.299632 3.833871 14 C 3.518104 2.846717 1.553073 2.181477 2.188095 15 H 4.252495 3.873083 2.173406 2.753068 2.312063 16 H 4.119510 3.147898 2.211865 2.354830 3.003834 11 12 13 14 15 11 C 0.000000 12 H 1.103238 0.000000 13 H 1.096321 1.754478 0.000000 14 C 2.988515 3.397362 3.989699 0.000000 15 H 3.671057 3.794446 4.739924 1.100704 0.000000 16 H 3.848433 4.404443 4.748093 1.098333 1.734067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498170 1.364593 -0.125522 2 1 0 0.920828 2.346040 -0.339884 3 6 0 -0.824710 1.228087 0.014922 4 1 0 -1.470576 2.100375 -0.070224 5 6 0 -0.592292 -1.217215 -0.369593 6 1 0 -1.028372 -2.208871 -0.202571 7 1 0 -0.554822 -1.071189 -1.455099 8 6 0 0.835476 -1.163284 0.193022 9 1 0 1.443889 -1.917922 -0.314821 10 1 0 0.825208 -1.457744 1.247409 11 6 0 -1.469032 -0.120801 0.235894 12 1 0 -1.607589 -0.307723 1.314316 13 1 0 -2.473085 -0.148249 -0.203471 14 6 0 1.491158 0.235327 0.031770 15 1 0 2.090208 0.451285 0.929573 16 1 0 2.221688 0.253756 -0.788182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6909208 4.5174149 2.5369525 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9172448151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.644689119 A.U. after 11 cycles Convg = 0.8541D-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 0.000833831 -0.000606498 -0.000384078 2 1 -0.000133248 0.000412316 0.001270516 3 6 0.000480849 -0.000874294 -0.000802730 4 1 -0.000106543 0.000142191 0.000260327 5 6 0.001858120 -0.002462425 -0.000100123 6 1 -0.000174626 -0.000640165 0.001319267 7 1 -0.000177028 0.000207027 -0.001751283 8 6 0.000855611 0.000003737 -0.004326593 9 1 0.002083894 -0.000939203 -0.000422479 10 1 -0.001477412 0.001826661 0.002483852 11 6 -0.000175433 0.001619045 0.002071321 12 1 -0.000572510 0.000234258 -0.000718718 13 1 -0.000530066 0.001124378 -0.000718376 14 6 -0.001544198 0.001046278 0.004978114 15 1 0.001251104 -0.000560848 -0.000410834 16 1 -0.002472346 -0.000532458 -0.002748183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978114 RMS 0.001515920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002951860 RMS 0.000757698 Search for a local minimum. Step number 10 out of a maximum of 99 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 9 10 DE= -2.06D-03 DEPred=-2.26D-03 R= 9.10D-01 SS= 1.41D+00 RLast= 9.71D-01 DXNew= 4.9608D+00 2.9115D+00 Trust test= 9.10D-01 RLast= 9.71D-01 DXMaxT set to 2.95D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00875 0.01143 0.01366 0.01777 Eigenvalues --- 0.02742 0.03012 0.04158 0.04574 0.04835 Eigenvalues --- 0.05266 0.05589 0.06099 0.07652 0.08167 Eigenvalues --- 0.08769 0.09001 0.09349 0.09917 0.11743 Eigenvalues --- 0.12390 0.15847 0.15972 0.18905 0.19680 Eigenvalues --- 0.21703 0.24452 0.26093 0.26570 0.28566 Eigenvalues --- 0.28628 0.28982 0.30573 0.30920 0.31959 Eigenvalues --- 0.32847 0.33199 0.33590 0.34591 0.35044 Eigenvalues --- 0.35737 0.55173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.18697275D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.16281 -2.16281 Iteration 1 RMS(Cart)= 0.12552340 RMS(Int)= 0.31836190 Iteration 2 RMS(Cart)= 0.11190399 RMS(Int)= 0.21676832 Iteration 3 RMS(Cart)= 0.10808275 RMS(Int)= 0.12288601 Iteration 4 RMS(Cart)= 0.08309858 RMS(Int)= 0.05390426 Iteration 5 RMS(Cart)= 0.03939609 RMS(Int)= 0.03341417 Iteration 6 RMS(Cart)= 0.00184494 RMS(Int)= 0.03337627 Iteration 7 RMS(Cart)= 0.00005687 RMS(Int)= 0.03337625 Iteration 8 RMS(Cart)= 0.00000316 RMS(Int)= 0.03337625 Iteration 9 RMS(Cart)= 0.00000017 RMS(Int)= 0.03337625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05957 0.00006 -0.00035 -0.00011 -0.00046 2.05911 R2 2.52713 -0.00054 0.00412 0.00015 0.03037 2.55750 R3 2.85718 -0.00106 0.00924 0.00400 0.00253 2.85971 R4 2.05736 0.00016 -0.00058 -0.00039 -0.00097 2.05639 R5 2.85560 -0.00046 0.01079 0.01490 0.06306 2.91866 R6 2.07134 0.00082 -0.00300 -0.00085 -0.00385 2.06749 R7 2.07100 0.00176 -0.00446 0.00350 -0.00096 2.07004 R8 2.90180 -0.00028 -0.02172 -0.01279 -0.05682 2.84498 R9 2.88912 0.00295 -0.01732 0.01139 -0.00167 2.88745 R10 2.06798 0.00189 -0.00504 0.00170 -0.00334 2.06464 R11 2.06884 0.00187 -0.00375 0.00564 0.00189 2.07072 R12 2.93488 -0.00143 -0.02086 -0.02457 -0.07836 2.85652 R13 2.08482 -0.00067 0.00375 0.00397 0.00772 2.09254 R14 2.07175 0.00085 -0.00596 -0.00593 -0.01189 2.05985 R15 2.08003 0.00031 0.00071 -0.00282 -0.00211 2.07792 R16 2.07555 0.00048 0.00101 0.00170 0.00271 2.07825 A1 2.09001 -0.00017 -0.00233 -0.01005 0.02792 2.11793 A2 2.02456 0.00050 -0.00928 0.00597 0.03160 2.05616 A3 2.16822 -0.00033 0.01391 0.00671 -0.06617 2.10204 A4 2.09076 -0.00004 -0.00757 -0.01783 -0.00832 2.08243 A5 2.12735 0.00019 0.01067 0.02650 0.00249 2.12984 A6 2.06427 -0.00014 -0.00403 -0.00921 0.00457 2.06884 A7 1.85989 0.00020 0.00479 0.00539 -0.00239 1.85750 A8 1.92395 0.00025 0.02070 -0.00334 0.05489 1.97884 A9 1.93940 0.00015 0.02844 0.00882 0.07132 2.01072 A10 1.90333 -0.00004 -0.00047 0.00172 0.00438 1.90771 A11 1.89265 -0.00003 0.01258 0.03313 0.04452 1.93717 A12 1.94219 -0.00051 -0.06307 -0.04289 -0.17064 1.77155 A13 1.89937 0.00047 0.02397 0.04501 0.13245 2.03182 A14 1.91209 0.00006 -0.00589 -0.02815 -0.00985 1.90223 A15 1.96723 -0.00009 -0.05725 -0.03101 -0.23282 1.73441 A16 1.84075 0.00066 -0.00413 0.01483 -0.01363 1.82711 A17 1.91570 -0.00006 0.02529 0.01177 0.10101 2.01670 A18 1.92429 -0.00096 0.02202 -0.00863 0.02909 1.95337 A19 1.91529 -0.00006 -0.01990 0.01701 -0.04001 1.87528 A20 1.92595 -0.00020 0.00717 -0.00415 -0.00354 1.92241 A21 1.93291 -0.00041 0.00485 -0.02528 0.00748 1.94038 A22 1.91521 0.00019 -0.01866 -0.02163 -0.02523 1.88998 A23 1.92679 0.00056 0.02206 0.03730 0.06497 1.99176 A24 1.84677 -0.00007 0.00553 -0.00421 -0.00341 1.84336 A25 1.98902 0.00123 -0.03424 -0.03115 -0.19281 1.79620 A26 1.87104 -0.00002 0.00048 0.02990 0.08197 1.95300 A27 1.92477 -0.00048 0.01294 -0.00916 0.03668 1.96145 A28 1.89839 -0.00019 -0.00639 -0.00221 0.04255 1.94094 A29 1.95350 -0.00141 0.03795 0.00391 0.06202 2.01552 A30 1.81692 0.00090 -0.01051 0.01447 -0.01482 1.80210 D1 -0.01658 0.00014 -0.03416 -0.02909 -0.05546 -0.07203 D2 3.08104 0.00034 -0.06401 -0.04404 -0.08161 2.99943 D3 3.09355 -0.00001 0.02812 0.07584 0.10609 -3.08354 D4 -0.09201 0.00019 -0.00174 0.06089 0.07994 -0.01208 D5 -3.03957 -0.00003 -0.26376 -0.27920 -0.51069 2.73293 D6 1.14204 -0.00054 -0.23440 -0.27796 -0.49450 0.64754 D7 -0.82540 -0.00136 -0.22867 -0.30630 -0.54540 -1.37080 D8 0.13241 0.00012 -0.32410 -0.38029 -0.66665 -0.53424 D9 -1.96916 -0.00039 -0.29474 -0.37905 -0.65047 -2.61963 D10 2.34658 -0.00121 -0.28901 -0.40740 -0.70137 1.64522 D11 -0.46573 0.00012 0.12491 0.16017 0.27230 -0.19343 D12 1.64686 0.00018 0.09322 0.14162 0.21487 1.86173 D13 -2.59734 -0.00028 0.10729 0.11855 0.21303 -2.38431 D14 2.63253 0.00032 0.09543 0.14521 0.24604 2.87857 D15 -1.53806 0.00038 0.06374 0.12666 0.18861 -1.34946 D16 0.50092 -0.00008 0.07781 0.10359 0.18677 0.68768 D17 1.04780 0.00064 -0.42024 -0.25977 -0.66720 0.38060 D18 -0.95655 -0.00043 -0.42532 -0.28694 -0.72329 -1.67983 D19 -3.10604 0.00083 -0.40873 -0.23358 -0.61916 2.55799 D20 -0.98835 0.00028 -0.43747 -0.26538 -0.70007 -1.68842 D21 -2.99270 -0.00079 -0.44255 -0.29256 -0.75615 2.53433 D22 1.14100 0.00047 -0.42596 -0.23919 -0.65203 0.48897 D23 -3.07542 0.00066 -0.41302 -0.28102 -0.66024 2.54752 D24 1.20341 -0.00041 -0.41809 -0.30819 -0.71632 0.48709 D25 -0.94608 0.00085 -0.40151 -0.25483 -0.61220 -1.55828 D26 3.11980 -0.00054 0.07893 -0.10041 -0.04166 3.07814 D27 1.00075 -0.00037 0.09510 -0.09230 0.00128 1.00203 D28 -1.02814 -0.00072 0.08642 -0.09615 -0.01707 -1.04520 D29 -1.12477 -0.00022 0.10793 -0.06893 0.03195 -1.09282 D30 3.03937 -0.00006 0.12410 -0.06083 0.07489 3.11426 D31 1.01048 -0.00040 0.11542 -0.06467 0.05655 1.06703 D32 0.96864 -0.00060 0.07655 -0.07167 -0.03572 0.93292 D33 -1.15041 -0.00043 0.09272 -0.06357 0.00722 -1.14319 D34 3.10389 -0.00078 0.08404 -0.06741 -0.01112 3.09277 D35 0.39088 -0.00003 0.49507 0.45318 0.89964 1.29052 D36 2.47705 0.00060 0.46867 0.46956 0.90720 -2.89893 D37 -1.80827 0.00080 0.47322 0.48797 0.95512 -0.85315 D38 2.51099 0.00046 0.50535 0.49807 0.96742 -2.80478 D39 -1.68602 0.00109 0.47895 0.51445 0.97498 -0.71105 D40 0.31184 0.00130 0.48350 0.53287 1.02290 1.33473 D41 -1.75180 0.00067 0.52722 0.51793 1.03594 -0.71586 D42 0.33438 0.00130 0.50081 0.53431 1.04350 1.37787 D43 2.33224 0.00150 0.50536 0.55273 1.09141 -2.85953 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 1.791400 0.001800 NO RMS Displacement 0.432291 0.001200 NO Predicted change in Energy=-2.974423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677660 1.252408 0.106450 2 1 0 1.221291 2.196522 0.086191 3 6 0 -0.660889 1.214762 0.302605 4 1 0 -1.195168 2.139757 0.510197 5 6 0 -0.559733 -1.127804 -0.495735 6 1 0 -0.992980 -2.126386 -0.605811 7 1 0 -0.254135 -0.810441 -1.498645 8 6 0 0.632715 -1.091858 0.422580 9 1 0 1.156348 -2.038328 0.576499 10 1 0 0.303145 -0.790768 1.423310 11 6 0 -1.474520 -0.089371 0.151976 12 1 0 -1.778094 -0.466659 1.147799 13 1 0 -2.403282 0.086449 -0.390838 14 6 0 1.434817 -0.006199 -0.257806 15 1 0 2.469610 0.015774 0.113425 16 1 0 1.559195 -0.120394 -1.344531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089632 0.000000 3 C 1.353369 2.133844 0.000000 4 H 2.111370 2.454033 1.088193 0.000000 5 C 2.749395 3.815996 2.476932 3.477446 0.000000 6 H 3.835961 4.906057 3.478329 4.414332 1.094068 7 H 2.774872 3.705458 2.740693 3.691159 1.095417 8 C 2.365913 3.357533 2.647320 3.713781 1.505498 9 H 3.358427 4.263634 3.736303 4.794832 2.218934 10 H 2.459461 3.399232 2.491484 3.415654 2.130935 11 C 2.536596 3.535114 1.544489 2.274944 1.527975 12 H 3.173378 4.149199 2.188532 2.745859 2.150051 13 H 3.331510 4.221078 2.188581 2.547052 2.209997 14 C 1.513294 2.239622 2.489335 3.480198 2.300616 15 H 2.177246 2.512908 3.357587 4.254331 3.294809 16 H 2.183354 2.743947 3.069930 4.016816 2.495032 6 7 8 9 10 6 H 0.000000 7 H 1.753498 0.000000 8 C 2.184198 2.134667 0.000000 9 H 2.454632 2.793455 1.092560 0.000000 10 H 2.753388 2.974688 1.095779 1.732469 0.000000 11 C 2.226107 2.175737 2.349180 3.301533 2.295287 12 H 2.538945 3.073158 2.593996 3.377496 2.124267 13 H 2.632832 2.578853 3.356685 4.256922 3.374224 14 C 3.241990 2.244782 1.511605 2.214308 2.173103 15 H 4.134692 3.271114 2.167167 2.481619 2.657043 16 H 3.329160 1.946299 2.219187 2.744287 3.112556 11 12 13 14 15 11 C 0.000000 12 H 1.107324 0.000000 13 H 1.090027 1.750483 0.000000 14 C 2.939231 3.537025 3.841521 0.000000 15 H 3.945720 4.398371 4.899424 1.099587 0.000000 16 H 3.382886 4.179606 4.080875 1.099764 1.724248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844698 1.167372 -0.032184 2 1 0 1.520626 2.016463 -0.129461 3 6 0 -0.491391 1.341927 0.094325 4 1 0 -0.892362 2.350939 0.167000 5 6 0 -0.703405 -1.070035 -0.427865 6 1 0 -1.273298 -2.003743 -0.447784 7 1 0 -0.317619 -0.920884 -1.442193 8 6 0 0.446471 -1.092584 0.543630 9 1 0 0.820314 -2.078016 0.831471 10 1 0 0.127296 -0.630785 1.484693 11 6 0 -1.480397 0.156526 0.048098 12 1 0 -1.872662 -0.052653 1.062267 13 1 0 -2.352692 0.395008 -0.560496 14 6 0 1.423172 -0.219567 -0.210589 15 1 0 2.435540 -0.299052 0.211177 16 1 0 1.569967 -0.479113 -1.269159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9811311 4.6644148 2.8044928 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.0265163600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.614922140 A.U. after 14 cycles Convg = 0.8306D-08 -V/T = 2.0094 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 -0.013632078 0.008283258 -0.016849942 2 1 -0.002652463 0.001375586 0.003509994 3 6 0.007168930 -0.002656895 -0.006621451 4 1 -0.001295578 -0.001000752 0.002485250 5 6 -0.025157430 -0.014755723 0.005092391 6 1 -0.008044966 0.000084719 0.003651185 7 1 -0.006936187 -0.002398474 -0.000039580 8 6 0.017555834 -0.023240128 -0.013068170 9 1 0.003201319 -0.004128641 -0.009300733 10 1 0.007352482 0.000902897 -0.000510327 11 6 -0.000722916 0.011277680 0.001750345 12 1 -0.001152627 0.003046111 -0.003486909 13 1 -0.003021078 0.003783953 -0.005007496 14 6 0.030536116 0.016126739 0.031382351 15 1 0.000577254 0.006787860 0.004428219 16 1 -0.003776612 -0.003488192 0.002584872 ------------------------------------------------------------------- Cartesian Forces: Max 0.031382351 RMS 0.010553276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029712533 RMS 0.007467644 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 2.98D-02 DEPred=-2.97D-03 R=-1.00D+01 Trust test=-1.00D+01 RLast= 3.96D+00 DXMaxT set to 1.47D+00 ITU= -1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69295. Iteration 1 RMS(Cart)= 0.14228143 RMS(Int)= 0.18428828 Iteration 2 RMS(Cart)= 0.10526591 RMS(Int)= 0.08748640 Iteration 3 RMS(Cart)= 0.06885073 RMS(Int)= 0.01764952 Iteration 4 RMS(Cart)= 0.01382188 RMS(Int)= 0.00638083 Iteration 5 RMS(Cart)= 0.00024536 RMS(Int)= 0.00637598 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00637598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00020 0.00032 0.00000 0.00032 2.05943 R2 2.55750 -0.00050 -0.02104 0.00000 -0.02547 2.53202 R3 2.85971 0.01033 -0.00175 0.00000 -0.00085 2.85886 R4 2.05639 0.00026 0.00067 0.00000 0.00067 2.05706 R5 2.91866 0.00172 -0.04370 0.00000 -0.04952 2.86914 R6 2.06749 0.00274 0.00267 0.00000 0.00267 2.07015 R7 2.07004 -0.00259 0.00066 0.00000 0.00066 2.07070 R8 2.84498 0.02971 0.03937 0.00000 0.04284 2.88782 R9 2.88745 0.00774 0.00116 0.00000 0.00059 2.88804 R10 2.06464 0.00380 0.00231 0.00000 0.00231 2.06695 R11 2.07072 -0.00243 -0.00131 0.00000 -0.00131 2.06942 R12 2.85652 0.01595 0.05430 0.00000 0.06012 2.91664 R13 2.09254 -0.00386 -0.00535 0.00000 -0.00535 2.08719 R14 2.05985 0.00568 0.00824 0.00000 0.00824 2.06809 R15 2.07792 0.00217 0.00146 0.00000 0.00146 2.07938 R16 2.07825 -0.00262 -0.00188 0.00000 -0.00188 2.07638 A1 2.11793 -0.00470 -0.01935 0.00000 -0.02625 2.09168 A2 2.05616 0.00248 -0.02190 0.00000 -0.02868 2.02748 A3 2.10204 0.00252 0.04585 0.00000 0.06184 2.16389 A4 2.08243 -0.00369 0.00577 0.00000 0.00189 2.08432 A5 2.12984 0.01118 -0.00173 0.00000 0.00613 2.13597 A6 2.06884 -0.00718 -0.00317 0.00000 -0.00720 2.06164 A7 1.85750 0.00110 0.00165 0.00000 0.00446 1.86197 A8 1.97884 0.00450 -0.03804 0.00000 -0.04558 1.93327 A9 2.01072 0.00148 -0.04942 0.00000 -0.05519 1.95553 A10 1.90771 -0.00144 -0.00304 0.00000 -0.00394 1.90378 A11 1.93717 -0.01013 -0.03085 0.00000 -0.03195 1.90521 A12 1.77155 0.00399 0.11824 0.00000 0.13152 1.90307 A13 2.03182 -0.00015 -0.09178 0.00000 -0.10293 1.92888 A14 1.90223 -0.00855 0.00683 0.00000 -0.00052 1.90171 A15 1.73441 0.01558 0.16133 0.00000 0.19180 1.92621 A16 1.82711 0.00538 0.00945 0.00000 0.01521 1.84232 A17 2.01670 0.00092 -0.06999 0.00000 -0.08245 1.93425 A18 1.95337 -0.01522 -0.02016 0.00000 -0.02472 1.92865 A19 1.87528 0.00277 0.02773 0.00000 0.03443 1.90971 A20 1.92241 -0.00528 0.00245 0.00000 0.00356 1.92597 A21 1.94038 0.00128 -0.00518 0.00000 -0.01016 1.93022 A22 1.88998 0.00361 0.01748 0.00000 0.01551 1.90549 A23 1.99176 -0.00308 -0.04502 0.00000 -0.04667 1.94509 A24 1.84336 0.00045 0.00236 0.00000 0.00321 1.84657 A25 1.79620 0.00292 0.13361 0.00000 0.16017 1.95637 A26 1.95300 0.00403 -0.05680 0.00000 -0.06525 1.88775 A27 1.96145 -0.00769 -0.02542 0.00000 -0.03447 1.92698 A28 1.94094 0.00536 -0.02949 0.00000 -0.03914 1.90181 A29 2.01552 -0.00720 -0.04298 0.00000 -0.04849 1.96703 A30 1.80210 0.00277 0.01027 0.00000 0.01481 1.81692 D1 -0.07203 0.00021 0.03843 0.00000 0.03693 -0.03510 D2 2.99943 0.00518 0.05655 0.00000 0.05233 3.05176 D3 -3.08354 -0.00278 -0.07351 0.00000 -0.07463 3.12501 D4 -0.01208 0.00219 -0.05539 0.00000 -0.05923 -0.07131 D5 2.73293 0.00723 0.35388 0.00000 0.35031 3.08324 D6 0.64754 -0.00283 0.34266 0.00000 0.33867 0.98621 D7 -1.37080 -0.00398 0.37793 0.00000 0.37946 -0.99134 D8 -0.53424 0.00958 0.46195 0.00000 0.45799 -0.07625 D9 -2.61963 -0.00047 0.45074 0.00000 0.44635 -2.17328 D10 1.64522 -0.00163 0.48601 0.00000 0.48714 2.13236 D11 -0.19343 -0.00572 -0.18869 0.00000 -0.18778 -0.38120 D12 1.86173 -0.00268 -0.14890 0.00000 -0.14597 1.71577 D13 -2.38431 -0.00462 -0.14762 0.00000 -0.14598 -2.53029 D14 2.87857 -0.00066 -0.17049 0.00000 -0.17223 2.70634 D15 -1.34946 0.00237 -0.13069 0.00000 -0.13041 -1.47987 D16 0.68768 0.00043 -0.12942 0.00000 -0.13043 0.55726 D17 0.38060 0.00161 0.46234 0.00000 0.45904 0.83963 D18 -1.67983 0.00112 0.50120 0.00000 0.50268 -1.17716 D19 2.55799 0.01388 0.42905 0.00000 0.42739 2.98538 D20 -1.68842 -0.00164 0.48511 0.00000 0.48374 -1.20468 D21 2.53433 -0.00213 0.52397 0.00000 0.52738 3.06171 D22 0.48897 0.01063 0.45182 0.00000 0.45209 0.94106 D23 2.54752 0.00846 0.45751 0.00000 0.45184 2.99936 D24 0.48709 0.00797 0.49637 0.00000 0.49548 0.98257 D25 -1.55828 0.02073 0.42422 0.00000 0.42020 -1.13808 D26 3.07814 -0.00026 0.02887 0.00000 0.03304 3.11118 D27 1.00203 0.00251 -0.00089 0.00000 -0.00031 1.00172 D28 -1.04520 0.00137 0.01183 0.00000 0.01344 -1.03176 D29 -1.09282 -0.00563 -0.02214 0.00000 -0.02072 -1.11354 D30 3.11426 -0.00286 -0.05190 0.00000 -0.05407 3.06019 D31 1.06703 -0.00400 -0.03919 0.00000 -0.04032 1.02671 D32 0.93292 -0.00938 0.02475 0.00000 0.03178 0.96471 D33 -1.14319 -0.00660 -0.00500 0.00000 -0.00157 -1.14475 D34 3.09277 -0.00774 0.00771 0.00000 0.01218 3.10495 D35 1.29052 -0.02089 -0.62340 0.00000 -0.62102 0.66950 D36 -2.89893 -0.01184 -0.62864 0.00000 -0.62593 2.75833 D37 -0.85315 -0.00919 -0.66184 0.00000 -0.66411 -1.51727 D38 -2.80478 -0.00962 -0.67037 0.00000 -0.66630 2.81211 D39 -0.71105 -0.00056 -0.67561 0.00000 -0.67121 -1.38225 D40 1.33473 0.00208 -0.70881 0.00000 -0.70939 0.62534 D41 -0.71586 -0.01364 -0.71785 0.00000 -0.71924 -1.43510 D42 1.37787 -0.00459 -0.72309 0.00000 -0.72415 0.65373 D43 -2.85953 -0.00194 -0.75629 0.00000 -0.76233 2.66132 Item Value Threshold Converged? Maximum Force 0.029713 0.000450 NO RMS Force 0.007468 0.000300 NO Maximum Displacement 1.300244 0.001800 NO RMS Displacement 0.308456 0.001200 NO Predicted change in Energy=-2.408749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635162 1.300372 -0.021181 2 1 0 1.148550 2.251422 -0.161191 3 6 0 -0.694019 1.278482 0.146455 4 1 0 -1.245067 2.216846 0.173944 5 6 0 -0.680903 -1.142358 -0.421969 6 1 0 -1.197869 -2.106003 -0.357107 7 1 0 -0.556957 -0.923031 -1.488385 8 6 0 0.696508 -1.221069 0.235182 9 1 0 1.236637 -2.106728 -0.111561 10 1 0 0.568674 -1.358689 1.314041 11 6 0 -1.481602 -0.016741 0.231886 12 1 0 -1.678971 -0.277378 1.286883 13 1 0 -2.464437 0.098834 -0.235408 14 6 0 1.503769 0.062178 -0.054210 15 1 0 2.286952 0.172151 0.710855 16 1 0 2.059551 0.009176 -1.000570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089801 0.000000 3 C 1.339889 2.106257 0.000000 4 H 2.100776 2.417212 1.088548 0.000000 5 C 2.803495 3.864278 2.486713 3.457982 0.000000 6 H 3.882814 4.952900 3.458638 4.355602 1.095479 7 H 2.918451 3.840228 2.745568 3.618793 1.095768 8 C 2.535182 3.524152 2.861676 3.948762 1.528171 9 H 3.460964 4.359323 3.905592 4.993362 2.168715 10 H 2.976213 3.942774 3.148384 4.168205 2.149878 11 C 2.505897 3.495250 1.518285 2.246824 1.528286 12 H 3.091203 4.060372 2.165965 2.765512 2.159746 13 H 3.331230 4.206283 2.161427 2.477984 2.180907 14 C 1.512843 2.220454 2.519907 3.500107 2.521695 15 H 2.130064 2.525825 3.229350 4.116335 3.437933 16 H 2.157609 2.561669 3.241751 4.144128 3.028349 6 7 8 9 10 6 H 0.000000 7 H 1.757834 0.000000 8 C 2.173150 2.151902 0.000000 9 H 2.446858 2.552207 1.093784 0.000000 10 H 2.543991 3.051300 1.095087 1.743008 0.000000 11 C 2.189163 2.153059 2.488891 3.445987 2.678716 12 H 2.505600 3.062334 2.763969 3.715231 2.494370 13 H 2.545646 2.500528 3.457625 4.310196 3.704717 14 C 3.477298 2.697051 1.543418 2.186047 2.182974 15 H 4.298198 3.758177 2.167218 2.640609 2.379029 16 H 3.936853 2.820122 2.213249 2.438149 3.074279 11 12 13 14 15 11 C 0.000000 12 H 1.104492 0.000000 13 H 1.094388 1.753813 0.000000 14 C 3.000086 3.470397 3.972509 0.000000 15 H 3.803563 4.032670 4.845253 1.100361 0.000000 16 H 3.749585 4.392163 4.589115 1.098772 1.734142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627506 1.311159 -0.090529 2 1 0 1.138107 2.257712 -0.266569 3 6 0 -0.704696 1.288400 0.050970 4 1 0 -1.261665 2.223192 0.021212 5 6 0 -0.665731 -1.157201 -0.397650 6 1 0 -1.178287 -2.120035 -0.296106 7 1 0 -0.521120 -0.989461 -1.470804 8 6 0 0.698283 -1.194244 0.290390 9 1 0 1.250606 -2.092088 -0.001464 10 1 0 0.549052 -1.279796 1.371883 11 6 0 -1.486294 -0.006452 0.183825 12 1 0 -1.703833 -0.216514 1.246112 13 1 0 -2.459949 0.079397 -0.308425 14 6 0 1.503826 0.078804 -0.045152 15 1 0 2.270423 0.231427 0.729335 16 1 0 2.079291 -0.016624 -0.976299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7485080 4.5364035 2.5770168 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7417926914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.646039688 A.U. after 14 cycles Convg = 0.8079D-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 -0.001087593 -0.001160527 -0.002601381 2 1 -0.000423524 0.000619649 0.001997953 3 6 0.001245126 -0.002207797 -0.001166112 4 1 -0.000564919 0.000076647 0.000867971 5 6 -0.000781517 -0.003565062 0.000516708 6 1 -0.001899410 -0.000183719 0.002011660 7 1 -0.000584468 -0.000040656 -0.002161474 8 6 0.003550278 -0.001016029 -0.006346549 9 1 0.002720126 -0.000609930 -0.001892036 10 1 0.000075368 0.002237283 0.002473741 11 6 0.001879956 0.003401645 0.002585541 12 1 -0.000799791 0.001103878 -0.001543577 13 1 -0.001346408 0.001181109 -0.001921916 14 6 0.000231421 0.001865049 0.010077426 15 1 0.000980546 0.000146375 -0.000034606 16 1 -0.003195190 -0.001847913 -0.002863349 ------------------------------------------------------------------- Cartesian Forces: Max 0.010077426 RMS 0.002441947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003584048 RMS 0.001232619 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00859 0.00950 0.01399 0.01782 Eigenvalues --- 0.02797 0.03078 0.04150 0.04576 0.04874 Eigenvalues --- 0.05206 0.05672 0.06217 0.07367 0.07819 Eigenvalues --- 0.08256 0.08708 0.09052 0.09804 0.11508 Eigenvalues --- 0.12092 0.15845 0.15987 0.18263 0.18875 Eigenvalues --- 0.21816 0.24262 0.26198 0.26602 0.28562 Eigenvalues --- 0.28622 0.28978 0.30621 0.30900 0.31948 Eigenvalues --- 0.32386 0.33183 0.33572 0.34589 0.35008 Eigenvalues --- 0.35647 0.54239 RFO step: Lambda=-1.24977593D-03 EMin= 1.88496746D-03 Quartic linear search produced a step of -0.11904. Iteration 1 RMS(Cart)= 0.02530959 RMS(Int)= 0.00040374 Iteration 2 RMS(Cart)= 0.00040507 RMS(Int)= 0.00024212 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 0.00008 0.00002 -0.00060 -0.00058 2.05885 R2 2.53202 -0.00147 -0.00058 -0.00455 -0.00528 2.52674 R3 2.85886 -0.00014 -0.00020 0.00045 0.00035 2.85921 R4 2.05706 0.00037 0.00004 0.00009 0.00012 2.05718 R5 2.86914 -0.00245 -0.00161 -0.00327 -0.00516 2.86398 R6 2.07015 0.00118 0.00014 0.00124 0.00138 2.07153 R7 2.07070 0.00203 0.00004 0.00241 0.00244 2.07314 R8 2.88782 0.00358 0.00166 0.00765 0.00946 2.89728 R9 2.88804 0.00288 0.00013 0.00807 0.00809 2.89613 R10 2.06695 0.00243 0.00012 0.00258 0.00271 2.06966 R11 2.06942 0.00215 -0.00007 0.00393 0.00386 2.07327 R12 2.91664 -0.00222 0.00217 -0.00364 -0.00119 2.91545 R13 2.08719 -0.00160 -0.00028 -0.00073 -0.00101 2.08618 R14 2.06809 0.00216 0.00043 -0.00003 0.00040 2.06850 R15 2.07938 0.00069 0.00008 -0.00001 0.00007 2.07945 R16 2.07638 0.00093 -0.00010 0.00097 0.00088 2.07725 A1 2.09168 -0.00104 -0.00020 -0.00572 -0.00620 2.08548 A2 2.02748 0.00069 -0.00035 0.00735 0.00672 2.03420 A3 2.16389 0.00035 0.00052 -0.00195 -0.00085 2.16304 A4 2.08432 0.00016 0.00077 -0.00322 -0.00257 2.08176 A5 2.13597 0.00076 -0.00103 0.00894 0.00806 2.14404 A6 2.06164 -0.00091 0.00031 -0.00520 -0.00499 2.05665 A7 1.86197 0.00025 -0.00025 0.00407 0.00387 1.86584 A8 1.93327 0.00141 -0.00111 -0.00076 -0.00203 1.93123 A9 1.95553 -0.00038 -0.00192 -0.00501 -0.00704 1.94849 A10 1.90378 -0.00014 -0.00005 -0.00005 -0.00004 1.90374 A11 1.90521 -0.00072 -0.00150 -0.00006 -0.00151 1.90370 A12 1.90307 -0.00043 0.00466 0.00191 0.00674 1.90981 A13 1.92888 0.00077 -0.00351 0.00687 0.00298 1.93186 A14 1.90171 0.00055 0.00124 -0.00817 -0.00721 1.89450 A15 1.92621 0.00022 0.00488 0.00838 0.01444 1.94065 A16 1.84232 0.00101 -0.00019 0.01141 0.01139 1.85371 A17 1.93425 0.00006 -0.00221 -0.00141 -0.00417 1.93008 A18 1.92865 -0.00259 -0.00052 -0.01738 -0.01806 1.91059 A19 1.90971 0.00030 0.00066 0.01346 0.01416 1.92387 A20 1.92597 -0.00091 0.00000 -0.00164 -0.00152 1.92445 A21 1.93022 -0.00014 0.00032 -0.01147 -0.01131 1.91891 A22 1.90549 0.00082 0.00116 -0.00849 -0.00743 1.89806 A23 1.94509 -0.00011 -0.00218 0.00644 0.00438 1.94947 A24 1.84657 0.00003 0.00002 0.00107 0.00108 1.84765 A25 1.95637 0.00086 0.00389 -0.00234 0.00259 1.95896 A26 1.88775 0.00032 -0.00199 0.00914 0.00686 1.89461 A27 1.92698 -0.00025 -0.00026 -0.00679 -0.00755 1.91943 A28 1.90181 0.00036 -0.00041 0.00009 -0.00071 1.90109 A29 1.96703 -0.00241 -0.00161 -0.01291 -0.01480 1.95223 A30 1.81692 0.00126 0.00000 0.01516 0.01535 1.83227 D1 -0.03510 0.00005 0.00221 -0.00283 -0.00059 -0.03570 D2 3.05176 0.00040 0.00349 0.00828 0.01167 3.06343 D3 3.12501 -0.00031 -0.00374 0.01845 0.01478 3.13979 D4 -0.07131 0.00004 -0.00246 0.02956 0.02705 -0.04426 D5 3.08324 0.00025 0.01909 -0.03533 -0.01631 3.06693 D6 0.98621 -0.00094 0.01855 -0.04003 -0.02159 0.96462 D7 -0.99134 -0.00248 0.01975 -0.05949 -0.03962 -1.03096 D8 -0.07625 0.00059 0.02484 -0.05602 -0.03139 -0.10764 D9 -2.17328 -0.00060 0.02430 -0.06072 -0.03668 -2.20996 D10 2.13236 -0.00214 0.02550 -0.08018 -0.05470 2.07765 D11 -0.38120 -0.00020 -0.01006 0.01967 0.00979 -0.37141 D12 1.71577 0.00044 -0.00820 0.01669 0.00863 1.72440 D13 -2.53029 -0.00017 -0.00798 0.01007 0.00228 -2.52801 D14 2.70634 0.00018 -0.00879 0.03070 0.02195 2.72829 D15 -1.47987 0.00081 -0.00693 0.02771 0.02080 -1.45907 D16 0.55726 0.00021 -0.00671 0.02109 0.01444 0.57170 D17 0.83963 0.00172 0.02478 0.01472 0.03939 0.87902 D18 -1.17716 -0.00025 0.02626 0.00185 0.02819 -1.14897 D19 2.98538 0.00247 0.02283 0.02338 0.04620 3.03158 D20 -1.20468 0.00068 0.02575 0.01023 0.03588 -1.16880 D21 3.06171 -0.00129 0.02723 -0.00264 0.02469 3.08640 D22 0.94106 0.00143 0.02380 0.01889 0.04270 0.98376 D23 2.99936 0.00189 0.02481 0.00921 0.03376 3.03312 D24 0.98257 -0.00008 0.02629 -0.00366 0.02256 1.00514 D25 -1.13808 0.00264 0.02286 0.01787 0.04058 -1.09750 D26 3.11118 -0.00033 0.00103 -0.04958 -0.04849 3.06269 D27 1.00172 0.00010 -0.00012 -0.05060 -0.05069 0.95103 D28 -1.03176 -0.00038 0.00043 -0.05047 -0.05000 -1.08176 D29 -1.11354 -0.00072 -0.00134 -0.04762 -0.04893 -1.16247 D30 3.06019 -0.00029 -0.00248 -0.04864 -0.05114 3.00905 D31 1.02671 -0.00076 -0.00193 -0.04851 -0.05044 0.97627 D32 0.96471 -0.00157 0.00047 -0.04659 -0.04589 0.91882 D33 -1.14475 -0.00114 -0.00067 -0.04761 -0.04810 -1.19285 D34 3.10495 -0.00161 -0.00013 -0.04748 -0.04740 3.05755 D35 0.66950 -0.00151 -0.03317 0.03464 0.00148 0.67098 D36 2.75833 -0.00033 -0.03348 0.04464 0.01121 2.76954 D37 -1.51727 0.00005 -0.03464 0.05588 0.02107 -1.49620 D38 2.81211 -0.00034 -0.03585 0.04820 0.01245 2.82456 D39 -1.38225 0.00084 -0.03616 0.05819 0.02218 -1.36007 D40 0.62534 0.00122 -0.03732 0.06943 0.03204 0.65737 D41 -1.43510 -0.00065 -0.03770 0.05073 0.01297 -1.42213 D42 0.65373 0.00053 -0.03802 0.06073 0.02270 0.67643 D43 2.66132 0.00091 -0.03917 0.07196 0.03256 2.69387 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.097265 0.001800 NO RMS Displacement 0.025258 0.001200 NO Predicted change in Energy=-6.835314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639586 1.304829 0.002406 2 1 0 1.147758 2.261525 -0.113755 3 6 0 -0.689436 1.278736 0.146751 4 1 0 -1.239883 2.217358 0.179547 5 6 0 -0.685950 -1.158084 -0.413483 6 1 0 -1.204991 -2.117581 -0.305636 7 1 0 -0.578146 -0.972883 -1.489411 8 6 0 0.706051 -1.221442 0.226002 9 1 0 1.254694 -2.100836 -0.127772 10 1 0 0.587011 -1.349982 1.309052 11 6 0 -1.483697 -0.010221 0.214828 12 1 0 -1.707147 -0.266603 1.265097 13 1 0 -2.454178 0.122958 -0.273622 14 6 0 1.507517 0.066772 -0.053906 15 1 0 2.303574 0.162669 0.699734 16 1 0 2.033214 0.020249 -1.018166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089495 0.000000 3 C 1.337092 2.099767 0.000000 4 H 2.096781 2.405994 1.088613 0.000000 5 C 2.827711 3.891792 2.500393 3.471618 0.000000 6 H 3.900031 4.974818 3.464884 4.362145 1.096207 7 H 2.982676 3.915682 2.785534 3.660731 1.097061 8 C 2.537017 3.527265 2.864359 3.951476 1.533174 9 H 3.463215 4.363694 3.908518 4.996414 2.176353 10 H 2.959410 3.921963 3.144903 4.164041 2.150438 11 C 2.506554 3.491898 1.515551 2.241160 1.532567 12 H 3.093694 4.055015 2.162060 2.750784 2.157594 13 H 3.323310 4.192013 2.151012 2.463003 2.187981 14 C 1.513030 2.224848 2.517086 3.496816 2.537886 15 H 2.135334 2.530389 3.241836 4.128974 3.452664 16 H 2.152652 2.573967 3.217708 4.120068 3.024560 6 7 8 9 10 6 H 0.000000 7 H 1.761985 0.000000 8 C 2.176646 2.157217 0.000000 9 H 2.466164 2.546692 1.095216 0.000000 10 H 2.531343 3.054700 1.097128 1.753296 0.000000 11 C 2.188498 2.156657 2.502435 3.462200 2.698169 12 H 2.479009 3.059541 2.795525 3.751933 2.537480 13 H 2.565445 2.489680 3.470459 4.326923 3.731386 14 C 3.491772 2.737069 1.542787 2.183553 2.170756 15 H 4.303526 3.792907 2.166163 2.628378 2.367693 16 H 3.945122 2.833299 2.202524 2.428559 3.063492 11 12 13 14 15 11 C 0.000000 12 H 1.103959 0.000000 13 H 1.094602 1.754271 0.000000 14 C 3.004249 3.490698 3.968181 0.000000 15 H 3.822100 4.073057 4.856460 1.100398 0.000000 16 H 3.726911 4.391568 4.549899 1.099235 1.744866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659333 1.301531 -0.080201 2 1 0 1.185007 2.242000 -0.242017 3 6 0 -0.671834 1.304720 0.045504 4 1 0 -1.206918 2.252340 0.017589 5 6 0 -0.701229 -1.159436 -0.377620 6 1 0 -1.237700 -2.102995 -0.224111 7 1 0 -0.575263 -1.036621 -1.460483 8 6 0 0.680412 -1.208955 0.285131 9 1 0 1.219184 -2.115426 -0.010731 10 1 0 0.544059 -1.274628 1.371771 11 6 0 -1.488410 0.034409 0.173601 12 1 0 -1.730824 -0.159066 1.233095 13 1 0 -2.449582 0.155398 -0.335971 14 6 0 1.507149 0.048617 -0.054294 15 1 0 2.294048 0.173964 0.704622 16 1 0 2.045468 -0.060281 -1.006487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7283411 4.5291256 2.5595130 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4123402124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.647031332 A.U. after 11 cycles Convg = 0.2572D-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 0.000920246 -0.001529833 -0.003453932 2 1 0.000356982 0.000354455 0.001786917 3 6 -0.000594287 -0.001726844 -0.000231326 4 1 -0.000694730 0.000086401 0.000945127 5 6 0.000891524 -0.000543201 -0.000488107 6 1 -0.001196154 0.000264528 0.001315951 7 1 -0.000531996 -0.000413206 -0.001454914 8 6 0.000899923 -0.000094068 -0.002832835 9 1 0.001455691 -0.000181304 -0.000936323 10 1 0.000249654 0.000570682 0.001171998 11 6 0.002366035 0.001360537 0.002820480 12 1 -0.001031081 0.001576092 -0.001040772 13 1 -0.001357277 -0.000287873 -0.001885176 14 6 -0.001095092 0.001397456 0.007016664 15 1 0.001077491 0.000132395 -0.000963577 16 1 -0.001716930 -0.000966217 -0.001770175 ------------------------------------------------------------------- Cartesian Forces: Max 0.007016664 RMS 0.001652784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002011925 RMS 0.000743329 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -9.92D-04 DEPred=-6.84D-04 R= 1.45D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.4804D+00 6.6672D-01 Trust test= 1.45D+00 RLast= 2.22D-01 DXMaxT set to 1.47D+00 ITU= 1 0 -1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00612 0.01050 0.01239 0.01720 Eigenvalues --- 0.02804 0.03000 0.04017 0.04440 0.04834 Eigenvalues --- 0.05246 0.05576 0.06224 0.07555 0.07920 Eigenvalues --- 0.08026 0.08652 0.08931 0.09390 0.11803 Eigenvalues --- 0.12157 0.15871 0.15991 0.18358 0.18930 Eigenvalues --- 0.21695 0.24214 0.25139 0.26650 0.28576 Eigenvalues --- 0.28623 0.28906 0.30145 0.31241 0.32040 Eigenvalues --- 0.32411 0.33077 0.33555 0.34204 0.34651 Eigenvalues --- 0.35204 0.54944 RFO step: Lambda=-1.05203030D-03 EMin= 1.76746149D-03 Quartic linear search produced a step of 1.09060. Iteration 1 RMS(Cart)= 0.05989621 RMS(Int)= 0.00196576 Iteration 2 RMS(Cart)= 0.00223207 RMS(Int)= 0.00038336 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00038336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05885 0.00029 -0.00063 0.00171 0.00108 2.05992 R2 2.52674 0.00083 -0.00576 0.00720 0.00162 2.52836 R3 2.85921 -0.00115 0.00039 -0.00439 -0.00378 2.85543 R4 2.05718 0.00045 0.00013 0.00169 0.00183 2.05901 R5 2.86398 -0.00181 -0.00563 -0.00280 -0.00845 2.85553 R6 2.07153 0.00046 0.00150 -0.00263 -0.00113 2.07040 R7 2.07314 0.00130 0.00266 0.00067 0.00334 2.07648 R8 2.89728 0.00131 0.01031 0.00286 0.01303 2.91031 R9 2.89613 0.00105 0.00882 -0.00355 0.00504 2.90118 R10 2.06966 0.00118 0.00295 -0.00232 0.00064 2.07030 R11 2.07327 0.00107 0.00421 -0.00126 0.00294 2.07622 R12 2.91545 -0.00154 -0.00130 -0.00616 -0.00745 2.90799 R13 2.08618 -0.00115 -0.00110 -0.00241 -0.00351 2.08267 R14 2.06850 0.00201 0.00044 0.00647 0.00691 2.07541 R15 2.07945 0.00013 0.00008 -0.00288 -0.00281 2.07664 R16 2.07725 0.00077 0.00095 0.00265 0.00361 2.08086 A1 2.08548 -0.00005 -0.00677 0.00362 -0.00297 2.08251 A2 2.03420 -0.00002 0.00733 -0.00259 0.00492 2.03912 A3 2.16304 0.00008 -0.00092 0.00028 -0.00149 2.16155 A4 2.08176 0.00054 -0.00280 0.00417 0.00164 2.08340 A5 2.14404 0.00018 0.00880 0.00398 0.01164 2.15567 A6 2.05665 -0.00072 -0.00545 -0.00737 -0.01255 2.04409 A7 1.86584 0.00012 0.00422 -0.00825 -0.00435 1.86149 A8 1.93123 0.00055 -0.00222 0.00658 0.00499 1.93623 A9 1.94849 -0.00063 -0.00768 -0.00969 -0.01682 1.93166 A10 1.90374 0.00015 -0.00004 -0.00007 0.00028 1.90402 A11 1.90370 -0.00032 -0.00165 0.00091 -0.00050 1.90320 A12 1.90981 0.00013 0.00735 0.01016 0.01592 1.92573 A13 1.93186 0.00042 0.00325 0.00153 0.00516 1.93702 A14 1.89450 0.00046 -0.00787 0.01441 0.00676 1.90125 A15 1.94065 -0.00007 0.01574 -0.01080 0.00405 1.94470 A16 1.85371 0.00032 0.01242 -0.00840 0.00376 1.85747 A17 1.93008 -0.00005 -0.00454 0.00011 -0.00417 1.92592 A18 1.91059 -0.00108 -0.01969 0.00370 -0.01583 1.89477 A19 1.92387 -0.00013 0.01544 0.00155 0.01558 1.93946 A20 1.92445 -0.00079 -0.00166 -0.01200 -0.01348 1.91097 A21 1.91891 0.00060 -0.01234 0.01048 -0.00141 1.91750 A22 1.89806 0.00131 -0.00811 0.02588 0.01803 1.91609 A23 1.94947 -0.00082 0.00478 -0.01972 -0.01429 1.93518 A24 1.84765 -0.00017 0.00118 -0.00651 -0.00552 1.84213 A25 1.95896 0.00061 0.00282 -0.00531 -0.00372 1.95524 A26 1.89461 0.00032 0.00748 0.01344 0.02112 1.91573 A27 1.91943 -0.00037 -0.00824 -0.00563 -0.01430 1.90513 A28 1.90109 0.00043 -0.00078 0.01983 0.01914 1.92023 A29 1.95223 -0.00134 -0.01614 -0.01216 -0.02837 1.92387 A30 1.83227 0.00039 0.01674 -0.00911 0.00784 1.84011 D1 -0.03570 0.00029 -0.00065 0.01588 0.01524 -0.02045 D2 3.06343 0.00034 0.01273 0.03779 0.05062 3.11405 D3 3.13979 -0.00010 0.01612 -0.03200 -0.01571 3.12408 D4 -0.04426 -0.00004 0.02950 -0.01010 0.01967 -0.02459 D5 3.06693 0.00000 -0.01778 -0.08759 -0.10530 2.96163 D6 0.96462 -0.00114 -0.02355 -0.11807 -0.14161 0.82300 D7 -1.03096 -0.00158 -0.04321 -0.11163 -0.15480 -1.18576 D8 -0.10764 0.00037 -0.03423 -0.04088 -0.07520 -0.18284 D9 -2.20996 -0.00077 -0.04000 -0.07136 -0.11151 -2.32147 D10 2.07765 -0.00121 -0.05966 -0.06492 -0.12470 1.95295 D11 -0.37141 -0.00007 0.01068 0.04895 0.06006 -0.31136 D12 1.72440 0.00097 0.00942 0.07445 0.08381 1.80822 D13 -2.52801 0.00065 0.00248 0.06567 0.06853 -2.45949 D14 2.72829 0.00001 0.02394 0.07082 0.09500 2.82330 D15 -1.45907 0.00105 0.02268 0.09632 0.11876 -1.34031 D16 0.57170 0.00073 0.01575 0.08754 0.10347 0.67517 D17 0.87902 0.00112 0.04295 -0.00798 0.03509 0.91411 D18 -1.14897 0.00024 0.03074 -0.00715 0.02358 -1.12539 D19 3.03158 0.00131 0.05039 -0.01439 0.03630 3.06788 D20 -1.16880 0.00056 0.03913 -0.00174 0.03730 -1.13150 D21 3.08640 -0.00033 0.02692 -0.00091 0.02579 3.11219 D22 0.98376 0.00075 0.04657 -0.00815 0.03852 1.02228 D23 3.03312 0.00078 0.03682 -0.00884 0.02815 3.06128 D24 1.00514 -0.00010 0.02461 -0.00800 0.01664 1.02178 D25 -1.09750 0.00098 0.04425 -0.01524 0.02937 -1.06813 D26 3.06269 -0.00011 -0.05288 -0.02401 -0.07709 2.98560 D27 0.95103 0.00012 -0.05528 -0.02660 -0.08200 0.86903 D28 -1.08176 0.00000 -0.05453 -0.02314 -0.07789 -1.15965 D29 -1.16247 -0.00053 -0.05336 -0.03943 -0.09266 -1.25513 D30 3.00905 -0.00031 -0.05577 -0.04202 -0.09757 2.91148 D31 0.97627 -0.00043 -0.05501 -0.03856 -0.09346 0.88281 D32 0.91882 -0.00047 -0.05005 -0.03294 -0.08304 0.83578 D33 -1.19285 -0.00024 -0.05245 -0.03553 -0.08795 -1.28080 D34 3.05755 -0.00036 -0.05170 -0.03206 -0.08384 2.97371 D35 0.67098 -0.00084 0.00162 0.04547 0.04682 0.71781 D36 2.76954 0.00023 0.01223 0.07228 0.08433 2.85387 D37 -1.49620 0.00021 0.02298 0.06629 0.08892 -1.40729 D38 2.82456 -0.00038 0.01358 0.03989 0.05333 2.87789 D39 -1.36007 0.00069 0.02419 0.06670 0.09084 -1.26923 D40 0.65737 0.00067 0.03494 0.06071 0.09542 0.75280 D41 -1.42213 -0.00067 0.01415 0.03194 0.04619 -1.37594 D42 0.67643 0.00040 0.02476 0.05876 0.08369 0.76012 D43 2.69387 0.00038 0.03551 0.05276 0.08828 2.78215 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.226217 0.001800 NO RMS Displacement 0.059762 0.001200 NO Predicted change in Energy=-9.383138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647233 1.304943 0.035738 2 1 0 1.158635 2.267139 0.005954 3 6 0 -0.684630 1.274423 0.159517 4 1 0 -1.234697 2.210802 0.247863 5 6 0 -0.683139 -1.175976 -0.395331 6 1 0 -1.210190 -2.123182 -0.236026 7 1 0 -0.585946 -1.048606 -1.482414 8 6 0 0.721548 -1.215021 0.234861 9 1 0 1.279326 -2.094880 -0.104210 10 1 0 0.620809 -1.312016 1.324611 11 6 0 -1.491889 -0.002846 0.176193 12 1 0 -1.799230 -0.230138 1.209881 13 1 0 -2.425763 0.138564 -0.384214 14 6 0 1.511020 0.069817 -0.071679 15 1 0 2.368853 0.155903 0.609733 16 1 0 1.944037 0.018538 -1.082810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090064 0.000000 3 C 1.337951 2.099212 0.000000 4 H 2.099343 2.406186 1.089579 0.000000 5 C 2.847924 3.925328 2.512432 3.491157 0.000000 6 H 3.908442 4.994477 3.460692 4.360982 1.095609 7 H 3.060182 4.031497 2.846427 3.746796 1.098826 8 C 2.528911 3.516942 2.860131 3.945038 1.540070 9 H 3.460914 4.365079 3.908821 4.998316 2.186414 10 H 2.917254 3.852073 3.122705 4.124626 2.162635 11 C 2.511152 3.493865 1.511080 2.229691 1.535236 12 H 3.117734 4.053985 2.146929 2.683722 2.171859 13 H 3.313624 4.187000 2.148805 2.472312 2.182860 14 C 1.511027 2.226752 2.515037 3.496411 2.543833 15 H 2.147961 2.507288 3.282916 4.164028 3.478320 16 H 2.141889 2.618868 3.167099 4.084246 2.966740 6 7 8 9 10 6 H 0.000000 7 H 1.760078 0.000000 8 C 2.185887 2.164780 0.000000 9 H 2.493164 2.544284 1.095553 0.000000 10 H 2.538924 3.066763 1.098687 1.757285 0.000000 11 C 2.178326 2.159936 2.524305 3.483514 2.737934 12 H 2.453819 3.064376 2.876626 3.831658 2.653339 13 H 2.571979 2.449560 3.481525 4.335247 3.782310 14 C 3.498748 2.763750 1.538845 2.177305 2.156750 15 H 4.326555 3.815595 2.175678 2.600540 2.391965 16 H 3.905529 2.774761 2.180001 2.421990 3.052374 11 12 13 14 15 11 C 0.000000 12 H 1.102103 0.000000 13 H 1.098259 1.752035 0.000000 14 C 3.013998 3.562320 3.949768 0.000000 15 H 3.888250 4.228725 4.896588 1.098913 0.000000 16 H 3.659390 4.396626 4.426917 1.101144 1.750440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670363 1.299650 -0.067716 2 1 0 1.202733 2.246605 -0.157697 3 6 0 -0.662717 1.305744 0.046189 4 1 0 -1.192960 2.257381 0.066524 5 6 0 -0.710367 -1.175981 -0.342506 6 1 0 -1.259001 -2.098917 -0.124448 7 1 0 -0.602504 -1.124313 -1.434805 8 6 0 0.688507 -1.202151 0.301140 9 1 0 1.229515 -2.114485 0.026922 10 1 0 0.577739 -1.223266 1.394024 11 6 0 -1.497610 0.049881 0.141704 12 1 0 -1.817345 -0.100614 1.185616 13 1 0 -2.424082 0.172903 -0.435089 14 6 0 1.507897 0.042087 -0.084236 15 1 0 2.362402 0.155763 0.597313 16 1 0 1.947064 -0.086432 -1.085802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7305854 4.5060961 2.5432502 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1188443692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648065777 A.U. after 11 cycles Convg = 0.7856D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250560 0.000005611 0.000098092 2 1 0.000043387 -0.000197006 0.000197505 3 6 0.000380124 0.000318996 0.000359895 4 1 0.000066687 0.000067206 0.000233818 5 6 0.002553378 0.000616400 0.000166974 6 1 -0.000116142 -0.000694605 0.000970980 7 1 -0.000015604 -0.000104532 -0.000197037 8 6 -0.001338373 0.000384574 0.000847126 9 1 0.000337577 -0.000467201 -0.000881679 10 1 -0.000840783 -0.000591987 0.000227919 11 6 0.001262829 0.000713149 0.000271004 12 1 -0.000462424 0.000005651 -0.000156165 13 1 0.000199977 -0.000379807 -0.000647388 14 6 -0.002159390 0.000305117 -0.001042158 15 1 0.000126219 0.000085289 -0.000056778 16 1 0.000213099 -0.000066856 -0.000392109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553378 RMS 0.000691829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002772651 RMS 0.000464092 Search for a local minimum. Step number 14 out of a maximum of 99 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 13 14 DE= -1.03D-03 DEPred=-9.38D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 5.25D-01 DXNew= 2.4804D+00 1.5764D+00 Trust test= 1.10D+00 RLast= 5.25D-01 DXMaxT set to 1.58D+00 ITU= 1 1 0 -1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00454 0.01049 0.01263 0.01732 Eigenvalues --- 0.02768 0.03002 0.04108 0.04576 0.04829 Eigenvalues --- 0.05205 0.05623 0.06145 0.07618 0.08014 Eigenvalues --- 0.08310 0.08812 0.09102 0.09283 0.11826 Eigenvalues --- 0.12221 0.15866 0.15996 0.18506 0.19095 Eigenvalues --- 0.21804 0.24046 0.26431 0.26870 0.28596 Eigenvalues --- 0.28625 0.28979 0.30088 0.31259 0.32048 Eigenvalues --- 0.32453 0.33058 0.33544 0.34059 0.34640 Eigenvalues --- 0.35197 0.55194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.67366071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25738 -0.25738 Iteration 1 RMS(Cart)= 0.03958268 RMS(Int)= 0.00080907 Iteration 2 RMS(Cart)= 0.00098129 RMS(Int)= 0.00025749 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05992 -0.00016 0.00028 -0.00108 -0.00080 2.05912 R2 2.52836 -0.00103 0.00042 -0.00317 -0.00267 2.52569 R3 2.85543 -0.00043 -0.00097 -0.00131 -0.00223 2.85319 R4 2.05901 0.00004 0.00047 -0.00004 0.00043 2.05943 R5 2.85553 -0.00018 -0.00217 0.00035 -0.00179 2.85373 R6 2.07040 0.00080 -0.00029 0.00340 0.00311 2.07351 R7 2.07648 0.00018 0.00086 0.00007 0.00093 2.07741 R8 2.91031 -0.00277 0.00335 -0.01297 -0.00963 2.90068 R9 2.90118 0.00005 0.00130 0.00173 0.00295 2.90413 R10 2.07030 0.00082 0.00016 0.00277 0.00293 2.07323 R11 2.07622 0.00036 0.00076 0.00161 0.00237 2.07859 R12 2.90799 -0.00006 -0.00192 -0.00229 -0.00427 2.90373 R13 2.08267 -0.00002 -0.00090 0.00086 -0.00004 2.08263 R14 2.07541 0.00011 0.00178 -0.00146 0.00032 2.07573 R15 2.07664 0.00007 -0.00072 0.00026 -0.00047 2.07618 R16 2.08086 0.00045 0.00093 0.00161 0.00254 2.08340 A1 2.08251 0.00024 -0.00076 0.00168 0.00124 2.08375 A2 2.03912 0.00002 0.00127 0.00331 0.00490 2.04401 A3 2.16155 -0.00026 -0.00038 -0.00503 -0.00618 2.15537 A4 2.08340 0.00029 0.00042 -0.00027 0.00047 2.08386 A5 2.15567 -0.00075 0.00300 -0.00081 0.00140 2.15707 A6 2.04409 0.00045 -0.00323 0.00107 -0.00184 2.04225 A7 1.86149 0.00023 -0.00112 0.00473 0.00349 1.86498 A8 1.93623 -0.00055 0.00129 -0.00706 -0.00551 1.93071 A9 1.93166 0.00020 -0.00433 -0.00269 -0.00667 1.92499 A10 1.90402 0.00014 0.00007 0.00222 0.00246 1.90648 A11 1.90320 -0.00026 -0.00013 0.00164 0.00155 1.90475 A12 1.92573 0.00024 0.00410 0.00147 0.00482 1.93055 A13 1.93702 -0.00006 0.00133 -0.00407 -0.00255 1.93447 A14 1.90125 -0.00014 0.00174 -0.00496 -0.00299 1.89827 A15 1.94470 -0.00080 0.00104 -0.00644 -0.00615 1.93855 A16 1.85747 0.00003 0.00097 0.00580 0.00662 1.86409 A17 1.92592 0.00030 -0.00107 -0.00162 -0.00237 1.92355 A18 1.89477 0.00072 -0.00407 0.01222 0.00822 1.90298 A19 1.93946 0.00055 0.00401 0.01081 0.01391 1.95336 A20 1.91097 0.00005 -0.00347 0.00396 0.00066 1.91163 A21 1.91750 -0.00005 -0.00036 -0.00400 -0.00402 1.91348 A22 1.91609 -0.00021 0.00464 -0.00558 -0.00077 1.91532 A23 1.93518 -0.00048 -0.00368 -0.00599 -0.00935 1.92583 A24 1.84213 0.00013 -0.00142 0.00028 -0.00127 1.84086 A25 1.95524 0.00085 -0.00096 -0.00107 -0.00300 1.95224 A26 1.91573 -0.00051 0.00543 -0.00227 0.00340 1.91913 A27 1.90513 -0.00003 -0.00368 0.00361 0.00007 1.90520 A28 1.92023 -0.00029 0.00493 -0.00551 -0.00031 1.91992 A29 1.92387 -0.00013 -0.00730 0.00451 -0.00267 1.92120 A30 1.84011 0.00006 0.00202 0.00090 0.00287 1.84298 D1 -0.02045 0.00017 0.00392 -0.00363 0.00032 -0.02013 D2 3.11405 -0.00008 0.01303 -0.00706 0.00604 3.12009 D3 3.12408 0.00028 -0.00404 0.01220 0.00819 3.13227 D4 -0.02459 0.00003 0.00506 0.00877 0.01391 -0.01068 D5 2.96163 -0.00028 -0.02710 -0.03374 -0.06077 2.90086 D6 0.82300 -0.00012 -0.03645 -0.02436 -0.06072 0.76228 D7 -1.18576 0.00011 -0.03984 -0.02621 -0.06609 -1.25186 D8 -0.18284 -0.00038 -0.01935 -0.04921 -0.06848 -0.25132 D9 -2.32147 -0.00023 -0.02870 -0.03983 -0.06843 -2.38990 D10 1.95295 0.00000 -0.03209 -0.04168 -0.07380 1.87915 D11 -0.31136 0.00040 0.01546 0.03411 0.04965 -0.26170 D12 1.80822 0.00053 0.02157 0.03679 0.05830 1.86652 D13 -2.45949 0.00068 0.01764 0.03713 0.05488 -2.40461 D14 2.82330 0.00016 0.02445 0.03075 0.05526 2.87855 D15 -1.34031 0.00029 0.03057 0.03343 0.06390 -1.27641 D16 0.67517 0.00044 0.02663 0.03376 0.06048 0.73565 D17 0.91411 0.00033 0.00903 0.01312 0.02225 0.93636 D18 -1.12539 0.00041 0.00607 0.01141 0.01747 -1.10792 D19 3.06788 0.00011 0.00934 0.00347 0.01302 3.08091 D20 -1.13150 0.00028 0.00960 0.01014 0.01974 -1.11177 D21 3.11219 0.00036 0.00664 0.00843 0.01495 3.12714 D22 1.02228 0.00006 0.00991 0.00048 0.01051 1.03278 D23 3.06128 0.00037 0.00725 0.00584 0.01330 3.07458 D24 1.02178 0.00045 0.00428 0.00413 0.00852 1.03030 D25 -1.06813 0.00014 0.00756 -0.00382 0.00407 -1.06406 D26 2.98560 -0.00010 -0.01984 -0.04182 -0.06170 2.92391 D27 0.86903 -0.00038 -0.02111 -0.05013 -0.07122 0.79780 D28 -1.15965 -0.00013 -0.02005 -0.04359 -0.06376 -1.22341 D29 -1.25513 0.00014 -0.02385 -0.03665 -0.06040 -1.31553 D30 2.91148 -0.00014 -0.02511 -0.04496 -0.06993 2.84155 D31 0.88281 0.00011 -0.02405 -0.03841 -0.06246 0.82034 D32 0.83578 0.00030 -0.02137 -0.03200 -0.05342 0.78235 D33 -1.28080 0.00002 -0.02264 -0.04031 -0.06295 -1.34375 D34 2.97371 0.00027 -0.02158 -0.03377 -0.05549 2.91822 D35 0.71781 0.00048 0.01205 0.04665 0.05863 0.77644 D36 2.85387 0.00020 0.02171 0.03910 0.06070 2.91456 D37 -1.40729 0.00003 0.02289 0.03959 0.06244 -1.34484 D38 2.87789 0.00006 0.01373 0.03568 0.04938 2.92727 D39 -1.26923 -0.00022 0.02338 0.02813 0.05144 -1.21779 D40 0.75280 -0.00039 0.02456 0.02863 0.05319 0.80599 D41 -1.37594 0.00068 0.01189 0.04884 0.06082 -1.31512 D42 0.76012 0.00040 0.02154 0.04129 0.06289 0.82301 D43 2.78215 0.00023 0.02272 0.04178 0.06464 2.84679 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.136802 0.001800 NO RMS Displacement 0.039572 0.001200 NO Predicted change in Energy=-2.008944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652045 1.307668 0.063260 2 1 0 1.166594 2.268131 0.071476 3 6 0 -0.679108 1.275690 0.178758 4 1 0 -1.228252 2.209392 0.298418 5 6 0 -0.674512 -1.185736 -0.383652 6 1 0 -1.201388 -2.128121 -0.188002 7 1 0 -0.579274 -1.094429 -1.475022 8 6 0 0.725218 -1.208144 0.245942 9 1 0 1.286368 -2.092136 -0.081634 10 1 0 0.620665 -1.284617 1.338230 11 6 0 -1.489707 0.001835 0.151963 12 1 0 -1.854002 -0.224430 1.167185 13 1 0 -2.391867 0.151160 -0.456607 14 6 0 1.504625 0.071600 -0.094463 15 1 0 2.397408 0.148210 0.541253 16 1 0 1.881166 0.021390 -1.129441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089641 0.000000 3 C 1.336536 2.098347 0.000000 4 H 2.098551 2.406291 1.089806 0.000000 5 C 2.859467 3.940306 2.524865 3.506956 0.000000 6 H 3.911904 5.000169 3.463122 4.364784 1.097253 7 H 3.106852 4.092251 2.891784 3.805455 1.099317 8 C 2.523497 3.508524 2.854133 3.936794 1.534971 9 H 3.461507 4.364598 3.908088 4.997088 2.181244 10 H 2.889026 3.811131 3.096604 4.087517 2.156882 11 C 2.510013 3.492636 1.510131 2.227805 1.536799 12 H 3.137873 4.066625 2.146562 2.658911 2.172649 13 H 3.297449 4.174096 2.145180 2.482011 2.177595 14 C 1.509846 2.228576 2.508619 3.491865 2.532422 15 H 2.149213 2.495929 3.296599 4.177661 3.474415 16 H 2.141911 2.645875 3.136822 4.061355 2.923157 6 7 8 9 10 6 H 0.000000 7 H 1.764076 0.000000 8 C 2.178641 2.162487 0.000000 9 H 2.490288 2.533293 1.097104 0.000000 10 H 2.522055 3.064378 1.099942 1.763877 0.000000 11 C 2.176101 2.162814 2.525624 3.485093 2.741506 12 H 2.426206 3.059916 2.910114 3.861321 2.697634 13 H 2.585442 2.423665 3.472392 4.324626 3.789227 14 C 3.488556 2.758297 1.536586 2.174754 2.161786 15 H 4.320281 3.803966 2.173275 2.577121 2.417640 16 H 3.874125 2.723645 2.177074 2.432834 3.063318 11 12 13 14 15 11 C 0.000000 12 H 1.102081 0.000000 13 H 1.098430 1.751304 0.000000 14 C 3.005264 3.599967 3.914093 0.000000 15 H 3.909301 4.313368 4.892125 1.098666 0.000000 16 H 3.606267 4.391628 4.327627 1.102489 1.753228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693947 1.291782 0.053034 2 1 0 -1.244344 2.230320 0.112417 3 6 0 0.638099 1.318158 -0.053209 4 1 0 1.152263 2.278009 -0.097911 5 6 0 0.723259 -1.177045 0.323165 6 1 0 1.286450 -2.081782 0.061956 7 1 0 0.618437 -1.171654 1.417460 8 6 0 -0.671024 -1.204151 -0.318221 9 1 0 -1.200245 -2.130546 -0.062573 10 1 0 -0.557448 -1.194343 -1.412239 11 6 0 1.496059 0.076958 -0.115026 12 1 0 1.874406 -0.058622 -1.141210 13 1 0 2.388461 0.213591 0.510671 14 6 0 -1.500124 0.016473 0.110458 15 1 0 -2.391535 0.107368 -0.525303 16 1 0 -1.880380 -0.125388 1.135526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7200170 4.5283650 2.5452629 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2458748769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648263630 A.U. after 13 cycles Convg = 0.5429D-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 0.000433043 0.000172740 -0.000757404 2 1 0.000201937 -0.000049766 -0.000006692 3 6 -0.000601500 0.000191833 0.000699140 4 1 -0.000040000 -0.000134448 0.000297885 5 6 0.000077497 0.000189083 -0.000174506 6 1 -0.000025678 0.000233689 -0.000148682 7 1 0.000095095 -0.000271520 0.000190526 8 6 0.000034735 -0.000562950 0.000474976 9 1 -0.000128015 0.000032774 0.000003557 10 1 0.000393612 -0.000271191 -0.000489832 11 6 0.000035854 0.000044974 -0.000065732 12 1 -0.000207218 0.000425534 -0.000046024 13 1 -0.000229620 -0.000253866 -0.000200668 14 6 -0.000519148 0.000193584 -0.000136107 15 1 0.000197230 0.000289077 -0.000105899 16 1 0.000282177 -0.000229548 0.000465461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757404 RMS 0.000300270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000715930 RMS 0.000188279 Search for a local minimum. Step number 15 out of a maximum of 99 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 14 15 DE= -1.98D-04 DEPred=-2.01D-04 R= 9.85D-01 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.6511D+00 1.0191D+00 Trust test= 9.85D-01 RLast= 3.40D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00340 0.01119 0.01263 0.01733 Eigenvalues --- 0.02758 0.02991 0.04220 0.04577 0.04824 Eigenvalues --- 0.05181 0.05615 0.06129 0.07554 0.07992 Eigenvalues --- 0.08499 0.08820 0.09106 0.09244 0.11843 Eigenvalues --- 0.12190 0.15853 0.15983 0.18496 0.18786 Eigenvalues --- 0.21870 0.24108 0.26181 0.27279 0.28570 Eigenvalues --- 0.28644 0.28988 0.30172 0.31285 0.32063 Eigenvalues --- 0.32689 0.33059 0.33776 0.34029 0.34653 Eigenvalues --- 0.35196 0.55725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.18365935D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89392 0.20685 -0.10077 Iteration 1 RMS(Cart)= 0.00963168 RMS(Int)= 0.00008541 Iteration 2 RMS(Cart)= 0.00006306 RMS(Int)= 0.00006302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05912 0.00005 0.00019 -0.00003 0.00016 2.05929 R2 2.52569 0.00072 0.00045 0.00045 0.00091 2.52660 R3 2.85319 0.00012 -0.00014 0.00014 0.00003 2.85322 R4 2.05943 -0.00006 0.00014 -0.00016 -0.00003 2.05941 R5 2.85373 0.00005 -0.00066 -0.00038 -0.00105 2.85269 R6 2.07351 -0.00021 -0.00044 0.00037 -0.00008 2.07343 R7 2.07741 -0.00021 0.00024 -0.00092 -0.00068 2.07672 R8 2.90068 0.00024 0.00234 -0.00231 0.00001 2.90069 R9 2.90413 0.00041 0.00019 0.00071 0.00087 2.90500 R10 2.07323 -0.00009 -0.00025 0.00036 0.00012 2.07334 R11 2.07859 -0.00050 0.00005 -0.00168 -0.00164 2.07695 R12 2.90373 0.00028 -0.00030 0.00260 0.00231 2.90604 R13 2.08263 -0.00006 -0.00035 -0.00002 -0.00037 2.08226 R14 2.07573 0.00027 0.00066 0.00069 0.00135 2.07709 R15 2.07618 0.00012 -0.00023 0.00042 0.00018 2.07636 R16 2.08340 -0.00033 0.00009 -0.00053 -0.00043 2.08297 A1 2.08375 0.00019 -0.00043 0.00132 0.00092 2.08467 A2 2.04401 -0.00021 -0.00002 -0.00231 -0.00231 2.04171 A3 2.15537 0.00002 0.00050 0.00110 0.00142 2.15679 A4 2.08386 0.00020 0.00012 0.00125 0.00143 2.08530 A5 2.15707 -0.00016 0.00102 -0.00186 -0.00104 2.15603 A6 2.04225 -0.00004 -0.00107 0.00061 -0.00039 2.04186 A7 1.86498 -0.00003 -0.00081 -0.00179 -0.00265 1.86233 A8 1.93071 -0.00005 0.00109 -0.00088 0.00030 1.93102 A9 1.92499 -0.00014 -0.00099 -0.00105 -0.00198 1.92301 A10 1.90648 -0.00013 -0.00023 -0.00302 -0.00322 1.90326 A11 1.90475 0.00007 -0.00021 -0.00108 -0.00126 1.90349 A12 1.93055 0.00027 0.00109 0.00743 0.00831 1.93886 A13 1.93447 0.00009 0.00079 -0.00484 -0.00399 1.93049 A14 1.89827 0.00019 0.00100 0.00326 0.00429 1.90256 A15 1.93855 -0.00032 0.00106 -0.00120 -0.00034 1.93821 A16 1.86409 -0.00017 -0.00032 -0.00205 -0.00240 1.86169 A17 1.92355 0.00017 -0.00017 -0.00061 -0.00070 1.92285 A18 1.90298 0.00004 -0.00247 0.00567 0.00324 1.90622 A19 1.95336 -0.00001 0.00010 0.00237 0.00223 1.95559 A20 1.91163 -0.00017 -0.00143 -0.00138 -0.00281 1.90882 A21 1.91348 0.00015 0.00028 0.00227 0.00266 1.91614 A22 1.91532 0.00023 0.00190 0.00404 0.00600 1.92132 A23 1.92583 -0.00010 -0.00045 -0.00586 -0.00622 1.91961 A24 1.84086 -0.00009 -0.00042 -0.00167 -0.00210 1.83876 A25 1.95224 0.00021 -0.00006 0.00545 0.00520 1.95745 A26 1.91913 -0.00019 0.00177 -0.00572 -0.00392 1.91521 A27 1.90520 0.00010 -0.00145 0.00407 0.00259 1.90779 A28 1.91992 0.00017 0.00196 0.00047 0.00248 1.92239 A29 1.92120 -0.00015 -0.00258 0.00039 -0.00221 1.91899 A30 1.84298 -0.00016 0.00049 -0.00526 -0.00476 1.83821 D1 -0.02013 -0.00001 0.00150 0.00088 0.00239 -0.01775 D2 3.12009 -0.00019 0.00446 -0.00249 0.00201 3.12211 D3 3.13227 -0.00004 -0.00245 -0.01261 -0.01507 3.11721 D4 -0.01068 -0.00022 0.00051 -0.01598 -0.01544 -0.02612 D5 2.90086 -0.00001 -0.00416 0.00106 -0.00308 2.89778 D6 0.76228 -0.00023 -0.00783 0.00077 -0.00704 0.75524 D7 -1.25186 0.00001 -0.00859 0.00797 -0.00061 -1.25246 D8 -0.25132 0.00003 -0.00031 0.01429 0.01399 -0.23733 D9 -2.38990 -0.00019 -0.00398 0.01400 0.01003 -2.37987 D10 1.87915 0.00005 -0.00474 0.02120 0.01647 1.89562 D11 -0.26170 0.00027 0.00079 0.01409 0.01490 -0.24681 D12 1.86652 0.00043 0.00226 0.01983 0.02205 1.88857 D13 -2.40461 0.00031 0.00108 0.01833 0.01944 -2.38517 D14 2.87855 0.00010 0.00371 0.01079 0.01454 2.89309 D15 -1.27641 0.00026 0.00519 0.01654 0.02169 -1.25472 D16 0.73565 0.00014 0.00401 0.01504 0.01907 0.75473 D17 0.93636 -0.00002 0.00118 0.01453 0.01572 0.95208 D18 -1.10792 0.00002 0.00052 0.01785 0.01836 -1.08956 D19 3.08091 0.00004 0.00228 0.00950 0.01180 3.09271 D20 -1.11177 0.00013 0.00167 0.01905 0.02071 -1.09106 D21 3.12714 0.00016 0.00101 0.02237 0.02335 -3.13269 D22 1.03278 0.00019 0.00277 0.01402 0.01679 1.04957 D23 3.07458 -0.00005 0.00143 0.01769 0.01916 3.09373 D24 1.03030 -0.00001 0.00077 0.02101 0.02180 1.05210 D25 -1.06406 0.00002 0.00253 0.01266 0.01524 -1.04883 D26 2.92391 0.00005 -0.00122 -0.00556 -0.00681 2.91710 D27 0.79780 0.00013 -0.00071 -0.00822 -0.00895 0.78885 D28 -1.22341 0.00016 -0.00109 -0.00517 -0.00629 -1.22970 D29 -1.31553 -0.00003 -0.00293 -0.00899 -0.01190 -1.32743 D30 2.84155 0.00004 -0.00241 -0.01164 -0.01404 2.82752 D31 0.82034 0.00008 -0.00279 -0.00859 -0.01138 0.80896 D32 0.78235 0.00003 -0.00270 -0.00879 -0.01152 0.77083 D33 -1.34375 0.00010 -0.00219 -0.01144 -0.01366 -1.35741 D34 2.91822 0.00013 -0.00256 -0.00840 -0.01100 2.90722 D35 0.77644 -0.00005 -0.00150 -0.01392 -0.01544 0.76100 D36 2.91456 -0.00004 0.00206 -0.01715 -0.01510 2.89946 D37 -1.34484 -0.00022 0.00234 -0.02304 -0.02072 -1.36556 D38 2.92727 -0.00004 0.00014 -0.02136 -0.02124 2.90603 D39 -1.21779 -0.00002 0.00370 -0.02459 -0.02090 -1.23869 D40 0.80599 -0.00021 0.00397 -0.03048 -0.02652 0.77947 D41 -1.31512 -0.00012 -0.00180 -0.02085 -0.02264 -1.33776 D42 0.82301 -0.00010 0.00176 -0.02408 -0.02230 0.80071 D43 2.84679 -0.00029 0.00204 -0.02997 -0.02792 2.81887 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.035075 0.001800 NO RMS Displacement 0.009626 0.001200 NO Predicted change in Energy=-4.162181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650261 1.309354 0.057243 2 1 0 1.167110 2.268633 0.069795 3 6 0 -0.680764 1.278304 0.179834 4 1 0 -1.229481 2.211197 0.307377 5 6 0 -0.675400 -1.186367 -0.376522 6 1 0 -1.204315 -2.126211 -0.174487 7 1 0 -0.583755 -1.103941 -1.468542 8 6 0 0.728532 -1.211519 0.243555 9 1 0 1.286758 -2.091345 -0.100046 10 1 0 0.636263 -1.303177 1.334910 11 6 0 -1.491429 0.005212 0.150174 12 1 0 -1.867829 -0.211984 1.162744 13 1 0 -2.388126 0.149419 -0.468907 14 6 0 1.504040 0.073135 -0.092765 15 1 0 2.393467 0.156671 0.546940 16 1 0 1.890645 0.020083 -1.123638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089727 0.000000 3 C 1.337019 2.099404 0.000000 4 H 2.099837 2.409022 1.089792 0.000000 5 C 2.859048 3.940947 2.526690 3.509724 0.000000 6 H 3.911043 4.999798 3.462711 4.364165 1.097213 7 H 3.110436 4.099544 2.898560 3.815887 1.098955 8 C 2.528961 3.511980 2.861712 3.943713 1.534977 9 H 3.463326 4.364925 3.912034 5.000932 2.178415 10 H 2.908256 3.826244 3.119744 4.109459 2.159422 11 C 2.509234 3.492472 1.509576 2.227039 1.537261 12 H 3.142830 4.069256 2.143873 2.647820 2.177302 13 H 3.294553 4.173843 2.147168 2.489178 2.174003 14 C 1.509861 2.227141 2.510003 3.493360 2.533145 15 H 2.146451 2.488374 3.292981 4.171837 3.474835 16 H 2.143654 2.646462 3.145521 4.072342 2.932284 6 7 8 9 10 6 H 0.000000 7 H 1.762018 0.000000 8 C 2.178834 2.159848 0.000000 9 H 2.492429 2.519239 1.097165 0.000000 10 H 2.518609 3.063900 1.099077 1.761661 0.000000 11 C 2.175041 2.162021 2.533255 3.489482 2.764517 12 H 2.427488 3.060735 2.930028 3.883047 2.736936 13 H 2.581973 2.413698 3.474667 4.319937 3.809294 14 C 3.489841 2.763542 1.537810 2.175371 2.164608 15 H 4.321579 3.809877 2.176234 2.587850 2.416572 16 H 3.884101 2.739533 2.176366 2.422922 3.060874 11 12 13 14 15 11 C 0.000000 12 H 1.101885 0.000000 13 H 1.099146 1.750316 0.000000 14 C 3.006072 3.609307 3.911044 0.000000 15 H 3.908040 4.321315 4.888316 1.098763 0.000000 16 H 3.614034 4.405397 4.330506 1.102260 1.749948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659697 1.309679 -0.057367 2 1 0 1.188443 2.261021 -0.111038 3 6 0 -0.672552 1.303669 0.055307 4 1 0 -1.210507 2.249922 0.108752 5 6 0 -0.693704 -1.195268 -0.317559 6 1 0 -1.235989 -2.111227 -0.051436 7 1 0 -0.592283 -1.194878 -1.411824 8 6 0 0.704788 -1.191285 0.315179 9 1 0 1.254649 -2.100702 0.042442 10 1 0 0.602634 -1.200924 1.409455 11 6 0 -1.498888 0.041637 0.112458 12 1 0 -1.886088 -0.095618 1.134899 13 1 0 -2.388713 0.150391 -0.523550 14 6 0 1.499049 0.055647 -0.108106 15 1 0 2.384301 0.175608 0.531595 16 1 0 1.893203 -0.078061 -1.128764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111778 4.5249105 2.5388937 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1083225211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648289910 A.U. after 13 cycles Convg = 0.5015D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061514 -0.000082545 0.000384869 2 1 0.000050047 -0.000047396 -0.000149566 3 6 0.000010501 0.000039630 0.000006311 4 1 0.000030248 -0.000056763 -0.000006027 5 6 -0.000097509 -0.000084982 -0.000159953 6 1 0.000081223 0.000118136 -0.000040691 7 1 0.000046840 -0.000044557 -0.000060617 8 6 0.000054210 0.000043427 0.000268004 9 1 -0.000010940 0.000122999 0.000064805 10 1 0.000038210 0.000140826 -0.000008353 11 6 -0.000122242 -0.000075545 -0.000067706 12 1 -0.000021573 -0.000113792 0.000044847 13 1 0.000076297 0.000144463 0.000094822 14 6 -0.000118834 -0.000062871 -0.000655940 15 1 0.000035651 -0.000019181 0.000146435 16 1 0.000009385 -0.000021849 0.000138760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655940 RMS 0.000140620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178019 RMS 0.000071001 Search for a local minimum. Step number 16 out of a maximum of 99 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 14 15 16 DE= -2.63D-05 DEPred=-4.16D-05 R= 6.31D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.6511D+00 3.2847D-01 Trust test= 6.31D-01 RLast= 1.09D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00423 0.01087 0.01327 0.01739 Eigenvalues --- 0.02767 0.02999 0.04270 0.04617 0.04806 Eigenvalues --- 0.05194 0.05568 0.06034 0.07558 0.08107 Eigenvalues --- 0.08571 0.08861 0.09137 0.09293 0.11904 Eigenvalues --- 0.12331 0.15834 0.15940 0.18602 0.18904 Eigenvalues --- 0.21869 0.24107 0.26320 0.27294 0.28625 Eigenvalues --- 0.28633 0.29056 0.30161 0.31285 0.32065 Eigenvalues --- 0.32692 0.33079 0.33742 0.34105 0.34657 Eigenvalues --- 0.35202 0.55764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.64126187D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81840 0.21529 -0.03983 0.00614 Iteration 1 RMS(Cart)= 0.00486889 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05929 -0.00002 -0.00006 0.00001 -0.00006 2.05923 R2 2.52660 -0.00005 -0.00027 0.00044 0.00017 2.52677 R3 2.85322 -0.00011 -0.00006 -0.00010 -0.00016 2.85306 R4 2.05941 -0.00006 0.00001 -0.00018 -0.00018 2.05923 R5 2.85269 -0.00002 0.00018 0.00030 0.00048 2.85317 R6 2.07343 -0.00015 0.00013 -0.00048 -0.00036 2.07307 R7 2.07672 0.00006 0.00013 0.00005 0.00018 2.07691 R8 2.90069 0.00011 -0.00041 0.00082 0.00042 2.90110 R9 2.90500 0.00003 -0.00009 0.00041 0.00032 2.90532 R10 2.07334 -0.00012 0.00007 -0.00032 -0.00025 2.07309 R11 2.07695 -0.00002 0.00036 -0.00046 -0.00010 2.07686 R12 2.90604 -0.00018 -0.00052 -0.00074 -0.00126 2.90478 R13 2.08226 0.00007 0.00009 0.00009 0.00018 2.08244 R14 2.07709 -0.00010 -0.00028 0.00004 -0.00024 2.07684 R15 2.07636 0.00011 -0.00003 0.00044 0.00040 2.07677 R16 2.08297 -0.00013 0.00014 -0.00052 -0.00038 2.08259 A1 2.08467 0.00006 -0.00011 0.00067 0.00058 2.08525 A2 2.04171 -0.00011 0.00055 -0.00071 -0.00014 2.04157 A3 2.15679 0.00005 -0.00046 0.00003 -0.00043 2.15636 A4 2.08530 0.00000 -0.00025 0.00017 -0.00007 2.08522 A5 2.15603 0.00000 0.00017 0.00007 0.00023 2.15626 A6 2.04186 0.00000 0.00009 -0.00025 -0.00016 2.04170 A7 1.86233 -0.00003 0.00063 -0.00075 -0.00013 1.86220 A8 1.93102 0.00006 -0.00027 0.00108 0.00081 1.93183 A9 1.92301 -0.00004 0.00024 0.00010 0.00035 1.92336 A10 1.90326 -0.00004 0.00067 -0.00101 -0.00034 1.90292 A11 1.90349 0.00014 0.00028 0.00086 0.00115 1.90463 A12 1.93886 -0.00010 -0.00145 -0.00031 -0.00176 1.93710 A13 1.93049 0.00000 0.00061 0.00084 0.00145 1.93194 A14 1.90256 0.00008 -0.00092 0.00151 0.00059 1.90315 A15 1.93821 0.00001 -0.00017 -0.00175 -0.00193 1.93628 A16 1.86169 0.00002 0.00064 -0.00025 0.00038 1.86207 A17 1.92285 -0.00008 0.00007 0.00037 0.00045 1.92330 A18 1.90622 -0.00003 -0.00021 -0.00066 -0.00087 1.90535 A19 1.95559 -0.00003 -0.00003 -0.00031 -0.00035 1.95524 A20 1.90882 0.00008 0.00062 -0.00016 0.00046 1.90928 A21 1.91614 -0.00009 -0.00061 -0.00031 -0.00092 1.91522 A22 1.92132 -0.00008 -0.00123 0.00049 -0.00074 1.92058 A23 1.91961 0.00014 0.00090 0.00066 0.00157 1.92117 A24 1.83876 -0.00001 0.00037 -0.00036 0.00000 1.83876 A25 1.95745 -0.00006 -0.00102 -0.00127 -0.00231 1.95514 A26 1.91521 -0.00004 0.00070 -0.00089 -0.00018 1.91503 A27 1.90779 0.00012 -0.00038 0.00226 0.00189 1.90969 A28 1.92239 -0.00004 -0.00058 0.00023 -0.00035 1.92205 A29 1.91899 0.00002 0.00049 0.00036 0.00085 1.91985 A30 1.83821 0.00001 0.00091 -0.00063 0.00028 1.83850 D1 -0.01775 -0.00006 -0.00052 -0.00185 -0.00237 -0.02012 D2 3.12211 -0.00008 -0.00047 -0.00375 -0.00423 3.11787 D3 3.11721 -0.00003 0.00311 -0.00240 0.00071 3.11791 D4 -0.02612 -0.00004 0.00315 -0.00431 -0.00116 -0.02728 D5 2.89778 -0.00003 -0.00084 -0.00328 -0.00412 2.89366 D6 0.75524 0.00010 0.00010 -0.00206 -0.00196 0.75328 D7 -1.25246 0.00004 -0.00117 -0.00208 -0.00326 -1.25572 D8 -0.23733 -0.00007 -0.00439 -0.00274 -0.00713 -0.24446 D9 -2.37987 0.00006 -0.00344 -0.00153 -0.00497 -2.38483 D10 1.89562 0.00001 -0.00471 -0.00155 -0.00626 1.88935 D11 -0.24681 0.00004 -0.00140 0.00672 0.00532 -0.24149 D12 1.88857 -0.00003 -0.00256 0.00702 0.00446 1.89303 D13 -2.38517 -0.00005 -0.00210 0.00631 0.00421 -2.38096 D14 2.89309 0.00003 -0.00136 0.00486 0.00350 2.89659 D15 -1.25472 -0.00005 -0.00252 0.00516 0.00264 -1.25208 D16 0.75473 -0.00007 -0.00206 0.00445 0.00239 0.75712 D17 0.95208 0.00002 -0.00232 -0.00475 -0.00707 0.94501 D18 -1.08956 -0.00006 -0.00289 -0.00584 -0.00873 -1.09828 D19 3.09271 -0.00007 -0.00193 -0.00490 -0.00683 3.08588 D20 -1.09106 0.00004 -0.00333 -0.00386 -0.00718 -1.09824 D21 -3.13269 -0.00004 -0.00390 -0.00494 -0.00884 -3.14153 D22 1.04957 -0.00005 -0.00293 -0.00401 -0.00694 1.04263 D23 3.09373 -0.00005 -0.00320 -0.00408 -0.00728 3.08645 D24 1.05210 -0.00013 -0.00377 -0.00516 -0.00894 1.04316 D25 -1.04883 -0.00014 -0.00281 -0.00423 -0.00704 -1.05587 D26 2.91710 -0.00002 -0.00037 -0.00113 -0.00149 2.91560 D27 0.78885 -0.00004 -0.00027 -0.00105 -0.00132 0.78754 D28 -1.22970 -0.00006 -0.00053 -0.00127 -0.00180 -1.23150 D29 -1.32743 0.00001 0.00070 -0.00148 -0.00078 -1.32821 D30 2.82752 0.00000 0.00079 -0.00140 -0.00060 2.82691 D31 0.80896 -0.00003 0.00054 -0.00162 -0.00109 0.80788 D32 0.77083 -0.00001 0.00080 -0.00236 -0.00156 0.76927 D33 -1.35741 -0.00003 0.00090 -0.00229 -0.00138 -1.35879 D34 2.90722 -0.00005 0.00064 -0.00251 -0.00187 2.90536 D35 0.76100 0.00017 0.00449 0.00632 0.01081 0.77181 D36 2.89946 0.00004 0.00427 0.00447 0.00873 2.90820 D37 -1.36556 0.00004 0.00532 0.00405 0.00937 -1.35619 D38 2.90603 0.00012 0.00519 0.00645 0.01164 2.91767 D39 -1.23869 -0.00001 0.00497 0.00459 0.00956 -1.22913 D40 0.77947 -0.00001 0.00602 0.00417 0.01020 0.78967 D41 -1.33776 0.00009 0.00588 0.00598 0.01185 -1.32590 D42 0.80071 -0.00004 0.00565 0.00412 0.00977 0.81048 D43 2.81887 -0.00004 0.00671 0.00370 0.01041 2.82928 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.019760 0.001800 NO RMS Displacement 0.004873 0.001200 NO Predicted change in Energy=-5.085458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650664 1.308417 0.059267 2 1 0 1.167964 2.267420 0.071756 3 6 0 -0.680287 1.277130 0.183597 4 1 0 -1.228607 2.209647 0.314746 5 6 0 -0.674368 -1.186420 -0.377927 6 1 0 -1.203099 -2.126685 -0.178413 7 1 0 -0.579290 -1.103152 -1.469688 8 6 0 0.727990 -1.209835 0.246308 9 1 0 1.287125 -2.091893 -0.089589 10 1 0 0.633166 -1.293160 1.338059 11 6 0 -1.491783 0.004394 0.148845 12 1 0 -1.870929 -0.215551 1.159899 13 1 0 -2.386695 0.151715 -0.471856 14 6 0 1.503435 0.072327 -0.096560 15 1 0 2.396474 0.155377 0.538525 16 1 0 1.884215 0.017730 -1.129303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089698 0.000000 3 C 1.337111 2.099812 0.000000 4 H 2.099797 2.409551 1.089699 0.000000 5 C 2.858508 3.940231 2.526742 3.510022 0.000000 6 H 3.910608 4.999268 3.462707 4.364359 1.097023 7 H 3.109044 4.097524 2.899878 3.818436 1.099052 8 C 2.526372 3.509323 2.858701 3.940281 1.535196 9 H 3.462564 4.363925 3.910966 4.999564 2.179559 10 H 2.898934 3.816708 3.108751 4.096710 2.160011 11 C 2.509697 3.493062 1.509832 2.227090 1.537430 12 H 3.145203 4.072354 2.144503 2.647347 2.176983 13 H 3.293266 4.172208 2.146627 2.488975 2.175199 14 C 1.509775 2.226950 2.509717 3.493046 2.531095 15 H 2.146402 2.487537 3.294050 4.172688 3.474246 16 H 2.144812 2.648899 3.144275 4.071786 2.925901 6 7 8 9 10 6 H 0.000000 7 H 1.761860 0.000000 8 C 2.179474 2.159862 0.000000 9 H 2.492050 2.523051 1.097034 0.000000 10 H 2.523156 3.064245 1.099025 1.761765 0.000000 11 C 2.175300 2.163087 2.532043 3.489068 2.759218 12 H 2.426831 3.061192 2.928759 3.880101 2.731936 13 H 2.584205 2.416003 3.474312 4.321673 3.805656 14 C 3.488220 2.757712 1.537144 2.175014 2.163344 15 H 4.321890 3.804207 2.175554 2.583680 2.418009 16 H 3.877398 2.727837 2.176253 2.426526 3.061280 11 12 13 14 15 11 C 0.000000 12 H 1.101980 0.000000 13 H 1.099018 1.750293 0.000000 14 C 3.006022 3.612187 3.908997 0.000000 15 H 3.910651 4.328328 4.888721 1.098977 0.000000 16 H 3.609875 4.404086 4.323293 1.102058 1.750145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663366 1.307368 0.056623 2 1 0 -1.194987 2.257026 0.111117 3 6 0 0.668891 1.304741 -0.057179 4 1 0 1.204116 2.252299 -0.112968 5 6 0 0.695571 -1.193817 0.318209 6 1 0 1.240096 -2.108723 0.053826 7 1 0 0.590193 -1.194064 1.412198 8 6 0 -0.701048 -1.190612 -0.319186 9 1 0 -1.249547 -2.103373 -0.055557 10 1 0 -0.595923 -1.190426 -1.413172 11 6 0 1.499225 0.044850 -0.110201 12 1 0 1.890026 -0.093126 -1.131277 13 1 0 2.386628 0.158118 0.528177 14 6 0 -1.498610 0.050871 0.111424 15 1 0 -2.387505 0.168407 -0.524030 16 1 0 -1.887073 -0.086541 1.133552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7147909 4.5248726 2.5412927 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1502437967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.648294643 A.U. after 12 cycles Convg = 0.8571D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074949 0.000027657 0.000003750 2 1 -0.000006874 0.000005053 -0.000013219 3 6 0.000078171 -0.000027241 -0.000052161 4 1 -0.000006605 -0.000007083 0.000014261 5 6 -0.000026044 -0.000041990 -0.000058864 6 1 0.000009517 0.000038623 0.000027717 7 1 0.000007855 -0.000014071 0.000007044 8 6 -0.000035732 -0.000071002 0.000053124 9 1 -0.000041124 0.000032711 -0.000037128 10 1 0.000003297 0.000033044 0.000011421 11 6 0.000045305 -0.000021478 0.000059162 12 1 -0.000007063 -0.000052209 -0.000005635 13 1 0.000029227 0.000055160 0.000004116 14 6 0.000069129 0.000032843 -0.000094083 15 1 -0.000035059 0.000005603 0.000054705 16 1 -0.000009050 0.000004381 0.000025791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094083 RMS 0.000038745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091115 RMS 0.000023538 Search for a local minimum. Step number 17 out of a maximum of 99 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 14 15 16 17 DE= -4.73D-06 DEPred=-5.09D-06 R= 9.31D-01 SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.6511D+00 1.2723D-01 Trust test= 9.31D-01 RLast= 4.24D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00449 0.01040 0.01299 0.01722 Eigenvalues --- 0.02785 0.03001 0.04112 0.04528 0.04811 Eigenvalues --- 0.05190 0.05620 0.06027 0.07563 0.08058 Eigenvalues --- 0.08543 0.08869 0.09133 0.09280 0.11626 Eigenvalues --- 0.12155 0.15828 0.15977 0.18606 0.18886 Eigenvalues --- 0.21868 0.24383 0.26364 0.27317 0.28605 Eigenvalues --- 0.28663 0.28986 0.30197 0.31200 0.32074 Eigenvalues --- 0.32666 0.33053 0.33616 0.34054 0.34646 Eigenvalues --- 0.35199 0.55847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.52243057D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92161 0.06857 0.01201 -0.01289 0.01070 Iteration 1 RMS(Cart)= 0.00104506 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000792 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05923 0.00000 -0.00001 0.00001 0.00000 2.05923 R2 2.52677 -0.00009 -0.00005 -0.00013 -0.00018 2.52660 R3 2.85306 0.00000 0.00005 -0.00009 -0.00005 2.85301 R4 2.05923 0.00000 0.00000 -0.00002 -0.00002 2.05921 R5 2.85317 -0.00002 0.00006 -0.00015 -0.00009 2.85308 R6 2.07307 -0.00003 0.00005 -0.00019 -0.00014 2.07293 R7 2.07691 -0.00001 -0.00004 0.00004 0.00000 2.07691 R8 2.90110 -0.00003 -0.00019 0.00003 -0.00016 2.90094 R9 2.90532 -0.00004 -0.00008 -0.00003 -0.00011 2.90521 R10 2.07309 -0.00004 0.00002 -0.00016 -0.00014 2.07295 R11 2.07686 0.00001 0.00000 0.00002 0.00002 2.07688 R12 2.90478 0.00006 0.00015 0.00018 0.00033 2.90511 R13 2.08244 0.00001 0.00003 0.00002 0.00004 2.08248 R14 2.07684 -0.00002 -0.00007 -0.00002 -0.00009 2.07675 R15 2.07677 0.00000 0.00000 0.00006 0.00005 2.07682 R16 2.08259 -0.00003 0.00000 -0.00015 -0.00014 2.08244 A1 2.08525 0.00001 -0.00002 0.00008 0.00005 2.08530 A2 2.04157 0.00002 -0.00001 0.00001 -0.00001 2.04156 A3 2.15636 -0.00003 0.00002 -0.00009 -0.00004 2.15632 A4 2.08522 0.00000 -0.00002 0.00004 0.00001 2.08523 A5 2.15626 0.00003 -0.00013 0.00016 0.00006 2.15632 A6 2.04170 -0.00002 0.00015 -0.00020 -0.00007 2.04164 A7 1.86220 0.00000 0.00009 0.00020 0.00030 1.86250 A8 1.93183 0.00003 -0.00013 -0.00020 -0.00035 1.93148 A9 1.92336 0.00000 0.00016 -0.00048 -0.00033 1.92303 A10 1.90292 0.00000 0.00006 0.00023 0.00028 1.90320 A11 1.90463 0.00004 -0.00007 0.00061 0.00054 1.90518 A12 1.93710 -0.00006 -0.00010 -0.00032 -0.00039 1.93670 A13 1.93194 -0.00003 -0.00014 -0.00030 -0.00045 1.93149 A14 1.90315 0.00001 -0.00017 0.00018 0.00001 1.90316 A15 1.93628 0.00001 0.00010 0.00028 0.00040 1.93668 A16 1.86207 0.00002 -0.00003 0.00047 0.00044 1.86251 A17 1.92330 0.00001 0.00001 -0.00020 -0.00020 1.92310 A18 1.90535 -0.00002 0.00022 -0.00042 -0.00020 1.90515 A19 1.95524 0.00003 -0.00013 0.00012 0.00003 1.95526 A20 1.90928 0.00003 0.00014 0.00052 0.00065 1.90993 A21 1.91522 -0.00006 0.00005 -0.00074 -0.00070 1.91452 A22 1.92058 -0.00004 -0.00020 -0.00015 -0.00035 1.92023 A23 1.92117 0.00002 0.00007 0.00021 0.00027 1.92144 A24 1.83876 0.00001 0.00008 0.00004 0.00012 1.83888 A25 1.95514 -0.00001 0.00016 -0.00004 0.00014 1.95528 A26 1.91503 -0.00001 -0.00017 -0.00031 -0.00048 1.91454 A27 1.90969 0.00001 -0.00002 0.00023 0.00021 1.90989 A28 1.92205 -0.00001 -0.00020 -0.00033 -0.00054 1.92151 A29 1.91985 0.00000 0.00025 0.00006 0.00031 1.92016 A30 1.83850 0.00002 -0.00005 0.00043 0.00038 1.83887 D1 -0.02012 -0.00001 0.00000 -0.00024 -0.00024 -0.02036 D2 3.11787 0.00001 -0.00022 -0.00026 -0.00048 3.11739 D3 3.11791 -0.00003 0.00028 -0.00090 -0.00062 3.11729 D4 -0.02728 -0.00001 0.00006 -0.00092 -0.00086 -0.02814 D5 2.89366 0.00000 0.00135 0.00033 0.00167 2.89533 D6 0.75328 0.00002 0.00160 0.00100 0.00260 0.75588 D7 -1.25572 0.00000 0.00177 0.00053 0.00231 -1.25341 D8 -0.24446 0.00001 0.00108 0.00097 0.00205 -0.24241 D9 -2.38483 0.00004 0.00133 0.00164 0.00298 -2.38186 D10 1.88935 0.00002 0.00150 0.00118 0.00268 1.89203 D11 -0.24149 -0.00001 -0.00110 0.00034 -0.00076 -0.24225 D12 1.89303 -0.00002 -0.00134 0.00060 -0.00074 1.89229 D13 -2.38096 -0.00002 -0.00113 0.00052 -0.00062 -2.38158 D14 2.89659 0.00000 -0.00131 0.00032 -0.00100 2.89559 D15 -1.25208 -0.00001 -0.00155 0.00057 -0.00097 -1.25305 D16 0.75712 -0.00001 -0.00135 0.00049 -0.00086 0.75626 D17 0.94501 0.00002 0.00007 0.00133 0.00140 0.94641 D18 -1.09828 0.00000 0.00029 0.00083 0.00112 -1.09716 D19 3.08588 0.00002 0.00006 0.00106 0.00111 3.08699 D20 -1.09824 0.00001 0.00000 0.00106 0.00107 -1.09717 D21 -3.14153 -0.00001 0.00022 0.00057 0.00079 -3.14074 D22 1.04263 0.00000 -0.00001 0.00079 0.00078 1.04341 D23 3.08645 0.00000 0.00011 0.00035 0.00046 3.08691 D24 1.04316 -0.00002 0.00033 -0.00015 0.00018 1.04334 D25 -1.05587 -0.00001 0.00010 0.00008 0.00017 -1.05570 D26 2.91560 0.00001 0.00087 -0.00088 0.00000 2.91560 D27 0.78754 -0.00003 0.00091 -0.00151 -0.00060 0.78694 D28 -1.23150 -0.00003 0.00090 -0.00159 -0.00069 -1.23219 D29 -1.32821 0.00002 0.00104 -0.00054 0.00049 -1.32772 D30 2.82691 -0.00001 0.00108 -0.00118 -0.00011 2.82680 D31 0.80788 -0.00001 0.00106 -0.00126 -0.00020 0.80767 D32 0.76927 0.00001 0.00101 -0.00006 0.00094 0.77022 D33 -1.35879 -0.00002 0.00105 -0.00070 0.00034 -1.35845 D34 2.90536 -0.00002 0.00103 -0.00078 0.00025 2.90561 D35 0.77181 0.00002 -0.00107 -0.00038 -0.00144 0.77037 D36 2.90820 -0.00001 -0.00131 -0.00104 -0.00234 2.90585 D37 -1.35619 0.00001 -0.00135 -0.00068 -0.00202 -1.35821 D38 2.91767 0.00000 -0.00117 -0.00071 -0.00187 2.91580 D39 -1.22913 -0.00003 -0.00140 -0.00137 -0.00277 -1.23190 D40 0.78967 -0.00001 -0.00144 -0.00101 -0.00245 0.78722 D41 -1.32590 0.00001 -0.00107 -0.00051 -0.00158 -1.32748 D42 0.81048 -0.00002 -0.00130 -0.00117 -0.00248 0.80800 D43 2.82928 0.00001 -0.00134 -0.00081 -0.00216 2.82712 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004593 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-3.784168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650606 1.308554 0.058444 2 1 0 1.167750 2.267652 0.069903 3 6 0 -0.680196 1.277090 0.183318 4 1 0 -1.228643 2.209569 0.314109 5 6 0 -0.674588 -1.186382 -0.378251 6 1 0 -1.203245 -2.126456 -0.178049 7 1 0 -0.579930 -1.103321 -1.470065 8 6 0 0.727760 -1.209928 0.245794 9 1 0 1.286671 -2.091650 -0.091114 10 1 0 0.633070 -1.293869 1.337520 11 6 0 -1.491538 0.004290 0.149389 12 1 0 -1.869942 -0.216309 1.160604 13 1 0 -2.386795 0.152191 -0.470592 14 6 0 1.503558 0.072468 -0.096178 15 1 0 2.395160 0.155628 0.540956 16 1 0 1.886281 0.017937 -1.128124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089697 0.000000 3 C 1.337018 2.099758 0.000000 4 H 2.099707 2.409505 1.089687 0.000000 5 C 2.858592 3.940229 2.526675 3.509818 0.000000 6 H 3.910497 4.999128 3.462411 4.363940 1.096949 7 H 3.109293 4.097481 2.900014 3.818291 1.099054 8 C 2.526620 3.509715 2.858584 3.940196 1.535111 9 H 3.462418 4.363895 3.910535 4.999149 2.179105 10 H 2.899819 3.818006 3.109128 4.097246 2.159952 11 C 2.509612 3.492984 1.509783 2.226993 1.537372 12 H 3.145334 4.072747 2.144953 2.648151 2.176691 13 H 3.292850 4.171583 2.146037 2.487946 2.175306 14 C 1.509751 2.226923 2.509585 3.492916 2.531520 15 H 2.146049 2.487785 3.292931 4.171581 3.474088 16 H 2.144885 2.648164 3.145179 4.072596 2.927584 6 7 8 9 10 6 H 0.000000 7 H 1.761997 0.000000 8 C 2.179093 2.159998 0.000000 9 H 2.491677 2.522401 1.096960 0.000000 10 H 2.522341 3.064346 1.099035 1.762000 0.000000 11 C 2.174950 2.163438 2.531582 3.488446 2.758774 12 H 2.425930 3.061265 2.927834 3.879163 2.730843 13 H 2.584299 2.416613 3.474051 4.321248 3.805253 14 C 3.488374 2.758798 1.537319 2.174964 2.163358 15 H 4.321272 3.805302 2.175337 2.584283 2.416717 16 H 3.878948 2.730630 2.176575 2.425960 3.061173 11 12 13 14 15 11 C 0.000000 12 H 1.102002 0.000000 13 H 1.098971 1.750352 0.000000 14 C 3.005920 3.611565 3.909142 0.000000 15 H 3.909303 4.325899 4.887775 1.099004 0.000000 16 H 3.611355 4.404811 4.325454 1.101981 1.750356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666084 1.306048 0.057102 2 1 0 -1.199569 2.254610 0.112453 3 6 0 0.666046 1.306079 -0.057111 4 1 0 1.199402 2.254694 -0.112609 5 6 0 0.698266 -1.192289 0.318656 6 1 0 1.244677 -2.105837 0.053779 7 1 0 0.593192 -1.192821 1.412676 8 6 0 -0.698276 -1.192258 -0.318712 9 1 0 -1.244668 -2.105877 -0.053989 10 1 0 -0.593156 -1.192609 -1.412708 11 6 0 1.498896 0.047932 -0.110707 12 1 0 1.889370 -0.090005 -1.131939 13 1 0 2.386330 0.163792 0.527082 14 6 0 -1.498853 0.047890 0.110772 15 1 0 -2.386473 0.163756 -0.526814 16 1 0 -1.889074 -0.090117 1.132068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145912 4.5252380 2.5413484 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1533576059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.648294966 A.U. after 7 cycles Convg = 0.8420D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000897 0.000004792 0.000002761 2 1 -0.000000762 0.000004207 -0.000006246 3 6 0.000003445 -0.000004754 0.000006702 4 1 -0.000011547 0.000003879 0.000004007 5 6 -0.000034528 0.000007271 0.000010661 6 1 -0.000010929 -0.000016426 -0.000011447 7 1 -0.000002929 0.000006117 0.000022673 8 6 0.000020003 -0.000005324 -0.000006774 9 1 0.000009914 -0.000009169 0.000009252 10 1 0.000003435 0.000003814 -0.000008841 11 6 0.000009504 0.000000260 -0.000001954 12 1 0.000005693 0.000000095 -0.000013355 13 1 -0.000015508 0.000005066 -0.000004804 14 6 0.000023479 -0.000000565 0.000000777 15 1 -0.000003997 0.000001157 -0.000003405 16 1 0.000005625 -0.000000420 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034528 RMS 0.000010027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038585 RMS 0.000007489 Search for a local minimum. Step number 18 out of a maximum of 99 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 14 15 16 17 18 DE= -3.23D-07 DEPred=-3.78D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 9.79D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00450 0.00955 0.01303 0.01711 Eigenvalues --- 0.02889 0.02991 0.04443 0.04576 0.04814 Eigenvalues --- 0.05206 0.05620 0.06072 0.07562 0.08041 Eigenvalues --- 0.08586 0.08859 0.09133 0.09279 0.11374 Eigenvalues --- 0.12220 0.15820 0.15982 0.18714 0.18907 Eigenvalues --- 0.21854 0.23976 0.26460 0.27618 0.28654 Eigenvalues --- 0.28708 0.29292 0.30195 0.31471 0.32099 Eigenvalues --- 0.32733 0.33188 0.33575 0.34170 0.34692 Eigenvalues --- 0.35208 0.56325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.16514306D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95160 0.06632 -0.01471 -0.00899 0.00577 Iteration 1 RMS(Cart)= 0.00014513 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05923 0.00000 0.00000 0.00001 0.00001 2.05924 R2 2.52660 0.00001 0.00003 -0.00001 0.00002 2.52661 R3 2.85301 0.00002 0.00001 0.00003 0.00005 2.85306 R4 2.05921 0.00001 0.00000 0.00003 0.00003 2.05924 R5 2.85308 0.00000 0.00002 -0.00001 0.00001 2.85308 R6 2.07293 0.00002 -0.00002 0.00007 0.00006 2.07299 R7 2.07691 -0.00002 0.00000 -0.00006 -0.00007 2.07684 R8 2.90094 0.00004 0.00007 0.00006 0.00013 2.90107 R9 2.90521 -0.00001 0.00000 -0.00005 -0.00005 2.90516 R10 2.07295 0.00001 -0.00001 0.00004 0.00003 2.07298 R11 2.07688 -0.00001 -0.00002 0.00000 -0.00003 2.07685 R12 2.90511 0.00002 -0.00001 0.00008 0.00007 2.90519 R13 2.08248 -0.00001 0.00000 -0.00004 -0.00004 2.08244 R14 2.07675 0.00002 0.00000 0.00004 0.00004 2.07680 R15 2.07682 0.00000 0.00001 -0.00002 -0.00001 2.07681 R16 2.08244 0.00000 -0.00002 0.00001 0.00000 2.08244 A1 2.08530 0.00000 0.00000 -0.00002 -0.00002 2.08528 A2 2.04156 0.00000 -0.00004 0.00002 -0.00002 2.04155 A3 2.15632 0.00000 0.00003 -0.00001 0.00003 2.15635 A4 2.08523 0.00001 0.00000 0.00003 0.00003 2.08526 A5 2.15632 0.00000 -0.00001 0.00003 0.00002 2.15634 A6 2.04164 -0.00001 0.00001 -0.00006 -0.00005 2.04158 A7 1.86250 0.00000 -0.00005 0.00000 -0.00004 1.86245 A8 1.93148 0.00001 0.00006 0.00008 0.00014 1.93163 A9 1.92303 0.00000 0.00005 0.00007 0.00012 1.92315 A10 1.90320 0.00000 -0.00004 -0.00006 -0.00010 1.90310 A11 1.90518 -0.00001 -0.00002 -0.00011 -0.00013 1.90505 A12 1.93670 0.00000 -0.00001 0.00001 0.00000 1.93670 A13 1.93149 0.00001 0.00005 0.00006 0.00011 1.93159 A14 1.90316 0.00000 0.00004 -0.00009 -0.00005 1.90310 A15 1.93668 0.00000 -0.00002 0.00003 0.00002 1.93670 A16 1.86251 0.00000 -0.00006 0.00000 -0.00006 1.86245 A17 1.92310 0.00000 0.00003 0.00003 0.00006 1.92316 A18 1.90515 0.00000 -0.00004 -0.00003 -0.00008 1.90507 A19 1.95526 0.00000 -0.00008 0.00007 -0.00001 1.95525 A20 1.90993 0.00000 -0.00004 0.00007 0.00003 1.90996 A21 1.91452 0.00000 0.00005 -0.00007 -0.00002 1.91450 A22 1.92023 0.00000 0.00003 -0.00007 -0.00004 1.92019 A23 1.92144 0.00000 0.00005 0.00001 0.00006 1.92150 A24 1.83888 0.00000 -0.00001 -0.00001 -0.00001 1.83887 A25 1.95528 -0.00001 -0.00001 -0.00003 -0.00004 1.95525 A26 1.91454 0.00000 -0.00001 -0.00005 -0.00006 1.91448 A27 1.90989 0.00000 0.00003 0.00004 0.00007 1.90996 A28 1.92151 0.00000 0.00003 -0.00004 -0.00001 1.92150 A29 1.92016 0.00000 0.00001 0.00007 0.00007 1.92023 A30 1.83887 0.00000 -0.00005 0.00002 -0.00002 1.83885 D1 -0.02036 0.00000 -0.00003 -0.00005 -0.00007 -0.02043 D2 3.11739 0.00000 -0.00008 -0.00014 -0.00022 3.11717 D3 3.11729 0.00000 -0.00005 -0.00005 -0.00010 3.11719 D4 -0.02814 0.00000 -0.00011 -0.00014 -0.00025 -0.02839 D5 2.89533 0.00000 0.00019 0.00003 0.00022 2.89555 D6 0.75588 0.00000 0.00017 0.00014 0.00031 0.75619 D7 -1.25341 0.00000 0.00021 0.00012 0.00033 -1.25308 D8 -0.24241 0.00000 0.00021 0.00004 0.00025 -0.24216 D9 -2.38186 0.00000 0.00019 0.00014 0.00034 -2.38152 D10 1.89203 0.00000 0.00024 0.00013 0.00036 1.89240 D11 -0.24225 0.00000 -0.00011 0.00020 0.00010 -0.24215 D12 1.89229 0.00000 -0.00015 0.00020 0.00006 1.89235 D13 -2.38158 0.00000 -0.00015 0.00020 0.00005 -2.38153 D14 2.89559 0.00000 -0.00016 0.00011 -0.00005 2.89554 D15 -1.25305 0.00000 -0.00020 0.00011 -0.00009 -1.25314 D16 0.75626 0.00000 -0.00020 0.00011 -0.00010 0.75616 D17 0.94641 -0.00001 -0.00027 -0.00016 -0.00043 0.94598 D18 -1.09716 -0.00001 -0.00025 -0.00014 -0.00039 -1.09755 D19 3.08699 0.00000 -0.00021 -0.00006 -0.00027 3.08672 D20 -1.09717 -0.00001 -0.00023 -0.00017 -0.00040 -1.09757 D21 -3.14074 -0.00001 -0.00021 -0.00016 -0.00036 -3.14111 D22 1.04341 0.00000 -0.00017 -0.00007 -0.00024 1.04317 D23 3.08691 0.00000 -0.00017 -0.00001 -0.00017 3.08674 D24 1.04334 0.00000 -0.00015 0.00001 -0.00013 1.04320 D25 -1.05570 0.00001 -0.00011 0.00010 -0.00001 -1.05571 D26 2.91560 0.00000 0.00031 -0.00003 0.00028 2.91588 D27 0.78694 0.00000 0.00039 -0.00011 0.00028 0.78722 D28 -1.23219 0.00001 0.00035 -0.00006 0.00029 -1.23190 D29 -1.32772 0.00000 0.00027 -0.00005 0.00023 -1.32749 D30 2.82680 0.00000 0.00035 -0.00013 0.00023 2.82703 D31 0.80767 0.00000 0.00031 -0.00008 0.00023 0.80791 D32 0.77022 -0.00001 0.00020 -0.00018 0.00002 0.77023 D33 -1.35845 -0.00001 0.00028 -0.00026 0.00001 -1.35843 D34 2.90561 -0.00001 0.00024 -0.00022 0.00002 2.90563 D35 0.77037 -0.00001 -0.00012 -0.00001 -0.00013 0.77024 D36 2.90585 -0.00001 -0.00013 -0.00012 -0.00025 2.90560 D37 -1.35821 -0.00001 -0.00016 -0.00008 -0.00025 -1.35846 D38 2.91580 0.00000 -0.00005 0.00011 0.00005 2.91585 D39 -1.23190 0.00000 -0.00006 -0.00001 -0.00007 -1.23197 D40 0.78722 0.00000 -0.00009 0.00003 -0.00006 0.78716 D41 -1.32748 0.00000 -0.00014 0.00011 -0.00003 -1.32751 D42 0.80800 0.00000 -0.00014 -0.00001 -0.00015 0.80786 D43 2.82712 0.00000 -0.00017 0.00003 -0.00014 2.82698 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.993792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.337 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5098 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,11) 1.5098 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5351 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5374 -DE/DX = 0.0 ! ! R10 R(8,9) 1.097 -DE/DX = 0.0 ! ! R11 R(8,10) 1.099 -DE/DX = 0.0 ! ! R12 R(8,14) 1.5373 -DE/DX = 0.0 ! ! R13 R(11,12) 1.102 -DE/DX = 0.0 ! ! R14 R(11,13) 1.099 -DE/DX = 0.0 ! ! R15 R(14,15) 1.099 -DE/DX = 0.0 ! ! R16 R(14,16) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4788 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.973 -DE/DX = 0.0 ! ! A3 A(3,1,14) 123.5479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.4747 -DE/DX = 0.0 ! ! A5 A(1,3,11) 123.5478 -DE/DX = 0.0 ! ! A6 A(4,3,11) 116.9772 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.7132 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.6658 -DE/DX = 0.0 ! ! A9 A(6,5,11) 110.1813 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0454 -DE/DX = 0.0 ! ! A11 A(7,5,11) 109.1586 -DE/DX = 0.0 ! ! A12 A(8,5,11) 110.9649 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.6661 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.0429 -DE/DX = 0.0 ! ! A15 A(5,8,14) 110.9637 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.7139 -DE/DX = 0.0 ! ! A17 A(9,8,14) 110.1854 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.157 -DE/DX = 0.0 ! ! A19 A(3,11,5) 112.0284 -DE/DX = 0.0 ! ! A20 A(3,11,12) 109.4307 -DE/DX = 0.0 ! ! A21 A(3,11,13) 109.694 -DE/DX = 0.0 ! ! A22 A(5,11,12) 110.0211 -DE/DX = 0.0 ! ! A23 A(5,11,13) 110.0903 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.36 -DE/DX = 0.0 ! ! A25 A(1,14,8) 112.0295 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.6952 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.4288 -DE/DX = 0.0 ! ! A28 A(8,14,15) 110.0944 -DE/DX = 0.0 ! ! A29 A(8,14,16) 110.0169 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.3596 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.1663 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 178.6136 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) 178.6077 -DE/DX = 0.0 ! ! D4 D(14,1,3,11) -1.6125 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 165.8902 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 43.3089 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -71.8153 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -13.889 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -136.4703 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 108.4055 -DE/DX = 0.0 ! ! D11 D(1,3,11,5) -13.88 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 108.4205 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) -136.4544 -DE/DX = 0.0 ! ! D14 D(4,3,11,5) 165.905 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -71.7946 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 43.3305 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 54.2254 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -62.8627 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) 176.8715 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -62.8632 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -179.9513 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 59.7829 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 176.8669 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) 59.7787 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -60.487 -DE/DX = 0.0 ! ! D26 D(6,5,11,3) 167.0517 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 45.0883 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -70.5993 -DE/DX = 0.0 ! ! D29 D(7,5,11,3) -76.0727 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 161.9639 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 46.2763 -DE/DX = 0.0 ! ! D32 D(8,5,11,3) 44.1301 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -77.8334 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 166.4791 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) 44.1389 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 166.4931 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -77.8199 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) 167.0629 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -70.5828 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 45.1041 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) -76.059 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) 46.2952 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) 161.9822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650606 1.308554 0.058444 2 1 0 1.167750 2.267652 0.069903 3 6 0 -0.680196 1.277090 0.183318 4 1 0 -1.228643 2.209569 0.314109 5 6 0 -0.674588 -1.186382 -0.378251 6 1 0 -1.203245 -2.126456 -0.178049 7 1 0 -0.579930 -1.103321 -1.470065 8 6 0 0.727760 -1.209928 0.245794 9 1 0 1.286671 -2.091650 -0.091114 10 1 0 0.633070 -1.293869 1.337520 11 6 0 -1.491538 0.004290 0.149389 12 1 0 -1.869942 -0.216309 1.160604 13 1 0 -2.386795 0.152191 -0.470592 14 6 0 1.503558 0.072468 -0.096178 15 1 0 2.395160 0.155628 0.540956 16 1 0 1.886281 0.017937 -1.128124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089697 0.000000 3 C 1.337018 2.099758 0.000000 4 H 2.099707 2.409505 1.089687 0.000000 5 C 2.858592 3.940229 2.526675 3.509818 0.000000 6 H 3.910497 4.999128 3.462411 4.363940 1.096949 7 H 3.109293 4.097481 2.900014 3.818291 1.099054 8 C 2.526620 3.509715 2.858584 3.940196 1.535111 9 H 3.462418 4.363895 3.910535 4.999149 2.179105 10 H 2.899819 3.818006 3.109128 4.097246 2.159952 11 C 2.509612 3.492984 1.509783 2.226993 1.537372 12 H 3.145334 4.072747 2.144953 2.648151 2.176691 13 H 3.292850 4.171583 2.146037 2.487946 2.175306 14 C 1.509751 2.226923 2.509585 3.492916 2.531520 15 H 2.146049 2.487785 3.292931 4.171581 3.474088 16 H 2.144885 2.648164 3.145179 4.072596 2.927584 6 7 8 9 10 6 H 0.000000 7 H 1.761997 0.000000 8 C 2.179093 2.159998 0.000000 9 H 2.491677 2.522401 1.096960 0.000000 10 H 2.522341 3.064346 1.099035 1.762000 0.000000 11 C 2.174950 2.163438 2.531582 3.488446 2.758774 12 H 2.425930 3.061265 2.927834 3.879163 2.730843 13 H 2.584299 2.416613 3.474051 4.321248 3.805253 14 C 3.488374 2.758798 1.537319 2.174964 2.163358 15 H 4.321272 3.805302 2.175337 2.584283 2.416717 16 H 3.878948 2.730630 2.176575 2.425960 3.061173 11 12 13 14 15 11 C 0.000000 12 H 1.102002 0.000000 13 H 1.098971 1.750352 0.000000 14 C 3.005920 3.611565 3.909142 0.000000 15 H 3.909303 4.325899 4.887775 1.099004 0.000000 16 H 3.611355 4.404811 4.325454 1.101981 1.750356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666084 1.306048 0.057102 2 1 0 -1.199569 2.254610 0.112453 3 6 0 0.666046 1.306079 -0.057111 4 1 0 1.199402 2.254694 -0.112609 5 6 0 0.698266 -1.192289 0.318656 6 1 0 1.244677 -2.105837 0.053779 7 1 0 0.593192 -1.192821 1.412676 8 6 0 -0.698276 -1.192258 -0.318712 9 1 0 -1.244668 -2.105877 -0.053989 10 1 0 -0.593156 -1.192609 -1.412708 11 6 0 1.498896 0.047932 -0.110707 12 1 0 1.889370 -0.090005 -1.131939 13 1 0 2.386330 0.163792 0.527082 14 6 0 -1.498853 0.047890 0.110772 15 1 0 -2.386473 0.163756 -0.526814 16 1 0 -1.889074 -0.090117 1.132068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145912 4.5252380 2.5413484 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17978 -10.17977 -10.17648 -10.17627 -10.17485 Alpha occ. eigenvalues -- -10.17400 -0.82297 -0.73364 -0.73188 -0.61243 Alpha occ. eigenvalues -- -0.59194 -0.50410 -0.48522 -0.44101 -0.41971 Alpha occ. eigenvalues -- -0.39998 -0.38138 -0.37415 -0.37190 -0.32253 Alpha occ. eigenvalues -- -0.31087 -0.29925 -0.23347 Alpha virt. eigenvalues -- 0.03420 0.09207 0.13073 0.13695 0.14143 Alpha virt. eigenvalues -- 0.16817 0.16906 0.17225 0.18764 0.19570 Alpha virt. eigenvalues -- 0.20070 0.24041 0.24093 0.26095 0.26510 Alpha virt. eigenvalues -- 0.34505 0.44050 0.50300 0.52593 0.54491 Alpha virt. eigenvalues -- 0.56735 0.58102 0.59614 0.62311 0.63186 Alpha virt. eigenvalues -- 0.65800 0.67599 0.67857 0.72324 0.73307 Alpha virt. eigenvalues -- 0.78615 0.81905 0.83200 0.85705 0.86074 Alpha virt. eigenvalues -- 0.87097 0.89932 0.90832 0.91597 0.93447 Alpha virt. eigenvalues -- 0.95816 0.96278 0.96780 1.00735 1.10240 Alpha virt. eigenvalues -- 1.12366 1.19896 1.27332 1.43155 1.43580 Alpha virt. eigenvalues -- 1.47215 1.53255 1.63018 1.64308 1.70007 Alpha virt. eigenvalues -- 1.73189 1.82059 1.85100 1.90262 1.91598 Alpha virt. eigenvalues -- 1.94225 1.95887 1.97509 2.02502 2.10806 Alpha virt. eigenvalues -- 2.14649 2.17245 2.18104 2.28865 2.35824 Alpha virt. eigenvalues -- 2.36007 2.39011 2.40678 2.48360 2.52725 Alpha virt. eigenvalues -- 2.56666 2.58076 2.68213 2.69280 2.88629 Alpha virt. eigenvalues -- 3.01655 4.11994 4.19896 4.22276 4.41234 Alpha virt. eigenvalues -- 4.47968 4.59019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848929 0.361038 0.713906 -0.040040 -0.014385 0.000445 2 H 0.361038 0.618467 -0.040038 -0.009901 -0.000158 0.000010 3 C 0.713906 -0.040038 4.848933 0.361036 -0.038244 0.004197 4 H -0.040040 -0.009901 0.361036 0.618466 0.004605 -0.000142 5 C -0.014385 -0.000158 -0.038244 0.004605 4.996695 0.368710 6 H 0.000445 0.000010 0.004197 -0.000142 0.368710 0.609738 7 H 0.000802 -0.000068 -0.002189 -0.000047 0.377951 -0.037243 8 C -0.038248 0.004606 -0.014381 -0.000158 0.376859 -0.033794 9 H 0.004198 -0.000142 0.000445 0.000010 -0.033796 -0.003204 10 H -0.002190 -0.000047 0.000803 -0.000068 -0.043694 -0.003694 11 C -0.035353 0.006579 0.376722 -0.055104 0.373833 -0.032384 12 H -0.003096 -0.000204 -0.034905 0.001335 -0.031848 -0.005358 13 H 0.001904 -0.000155 -0.034227 -0.003234 -0.034530 -0.000925 14 C 0.376727 -0.055108 -0.035360 0.006580 -0.038604 0.004587 15 H -0.034224 -0.003237 0.001906 -0.000155 0.005285 -0.000140 16 H -0.034911 0.001337 -0.003099 -0.000204 -0.005601 -0.000140 7 8 9 10 11 12 1 C 0.000802 -0.038248 0.004198 -0.002190 -0.035353 -0.003096 2 H -0.000068 0.004606 -0.000142 -0.000047 0.006579 -0.000204 3 C -0.002189 -0.014381 0.000445 0.000803 0.376722 -0.034905 4 H -0.000047 -0.000158 0.000010 -0.000068 -0.055104 0.001335 5 C 0.377951 0.376859 -0.033796 -0.043694 0.373833 -0.031848 6 H -0.037243 -0.033794 -0.003204 -0.003694 -0.032384 -0.005358 7 H 0.607744 -0.043691 -0.003693 0.005993 -0.039924 0.005586 8 C -0.043691 4.996660 0.368711 0.377954 -0.038602 -0.005596 9 H -0.003693 0.368711 0.609741 -0.037243 0.004586 -0.000140 10 H 0.005993 0.377954 -0.037243 0.607746 -0.003844 0.003192 11 C -0.039924 -0.038602 0.004586 -0.003844 5.036128 0.361206 12 H 0.005586 -0.005596 -0.000140 0.003192 0.361206 0.606923 13 H -0.005938 0.005285 -0.000140 0.000076 0.368096 -0.040503 14 C -0.003846 0.373853 -0.032383 -0.039933 -0.029269 0.001105 15 H 0.000075 -0.034528 -0.000927 -0.005937 0.000156 0.000087 16 H 0.003194 -0.031856 -0.005357 0.005588 0.001106 -0.000058 13 14 15 16 1 C 0.001904 0.376727 -0.034224 -0.034911 2 H -0.000155 -0.055108 -0.003237 0.001337 3 C -0.034227 -0.035360 0.001906 -0.003099 4 H -0.003234 0.006580 -0.000155 -0.000204 5 C -0.034530 -0.038604 0.005285 -0.005601 6 H -0.000925 0.004587 -0.000140 -0.000140 7 H -0.005938 -0.003846 0.000075 0.003194 8 C 0.005285 0.373853 -0.034528 -0.031856 9 H -0.000140 -0.032383 -0.000927 -0.005357 10 H 0.000076 -0.039933 -0.005937 0.005588 11 C 0.368096 -0.029269 0.000156 0.001106 12 H -0.040503 0.001105 0.000087 -0.000058 13 H 0.605465 0.000156 -0.000005 0.000088 14 C 0.000156 5.036120 0.368094 0.361205 15 H -0.000005 0.368094 0.605477 -0.040502 16 H 0.000088 0.361205 -0.040502 0.606932 Mulliken atomic charges: 1 1 C -0.105503 2 H 0.117023 3 C -0.105507 4 H 0.117021 5 C -0.263079 6 H 0.129337 7 H 0.135293 8 C -0.263071 9 H 0.129332 10 H 0.135297 11 C -0.293934 12 H 0.142274 13 H 0.138588 14 C -0.293925 15 H 0.138574 16 H 0.142279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011520 3 C 0.011514 5 C 0.001551 8 C 0.001558 11 C -0.013072 14 C -0.013072 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 553.4491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2278 Z= 0.0000 Tot= 0.2278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7089 YY= -37.7134 ZZ= -38.8719 XY= -0.0001 XZ= -0.2509 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0559 YY= 0.0513 ZZ= -1.1072 XY= -0.0001 XZ= -0.2509 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.1473 ZZZ= 0.0003 XYY= -0.0003 XXY= 1.5223 XXZ= -0.0004 XZZ= 0.0005 YZZ= -2.2385 YYZ= -0.0005 XYZ= 0.2360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5670 YYYY= -320.9445 ZZZZ= -78.2002 XXXY= -0.0013 XXXZ= 2.0082 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= -1.1136 ZZZY= -0.0005 XXYY= -109.5755 XXZZ= -70.0202 YYZZ= -72.7838 XXYZ= -0.0001 YYXZ= -1.5233 ZZXY= 0.0000 N-N= 2.361533576059D+02 E-N=-1.014551849248D+03 KE= 2.322651983000D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\22-Mar-2011 \0\\# opt freq b3lyp/6-31g(d) geom=connectivity\\CYCLOADD_1_TSOPT(METH OD1)_IRC_51of51_Opt631G_Freq_distortOpt\\0,1\C,0.6506055022,1.30855432 96,0.0584443895\H,1.1677500486,2.2676522149,0.069902646\C,-0.680196105 9,1.277089563,0.1833180298\H,-1.2286434756,2.2095687954,0.3141092284\C ,-0.6745884705,-1.186382405,-0.3782506935\H,-1.2032449372,-2.126455698 7,-0.1780488891\H,-0.5799303545,-1.103320719,-1.4700654334\C,0.7277597 795,-1.2099284788,0.2457942621\H,1.2866714199,-2.0916497191,-0.0911135 725\H,0.6330699177,-1.2938691404,1.337520459\C,-1.4915381837,0.0042904 584,0.1493891773\H,-1.869942141,-0.2163094398,1.1606038883\H,-2.386795 3291,0.1521909442,-0.4705922407\C,1.5035582394,0.0724677367,-0.0961782 974\H,2.3951601519,0.1556281457,0.5409561273\H,1.8862809383,0.01793741 29,-1.1281240812\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.648295\RM SD=8.420e-09\RMSF=1.003e-05\Dipole=0.0014718,-0.0893657,-0.0067123\Qua drupole=0.7810997,0.0340438,-0.8151435,0.0274966,-0.2002812,0.0609518\ PG=C01 [X(C6H10)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 16 minutes 23.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 22:54:32 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------------------ CYCLOADD_1_TSOPT(METHOD1)_IRC_51of51_Opt631G_Freq_distortOpt ------------------------------------------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.6506055022,1.3085543296,0.0584443895 H,0,1.1677500486,2.2676522149,0.069902646 C,0,-0.6801961059,1.277089563,0.1833180298 H,0,-1.2286434756,2.2095687954,0.3141092284 C,0,-0.6745884705,-1.186382405,-0.3782506935 H,0,-1.2032449372,-2.1264556987,-0.1780488891 H,0,-0.5799303545,-1.103320719,-1.4700654334 C,0,0.7277597795,-1.2099284788,0.2457942621 H,0,1.2866714199,-2.0916497191,-0.0911135725 H,0,0.6330699177,-1.2938691404,1.337520459 C,0,-1.4915381837,0.0042904584,0.1493891773 H,0,-1.869942141,-0.2163094398,1.1606038883 H,0,-2.3867953291,0.1521909442,-0.4705922407 C,0,1.5035582394,0.0724677367,-0.0961782974 H,0,2.3951601519,0.1556281457,0.5409561273 H,0,1.8862809383,0.0179374129,-1.1281240812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5098 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.5098 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0969 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.5374 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.097 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.099 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.5373 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.102 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.099 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.099 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.102 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4788 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 116.973 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 123.5479 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.4747 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 123.5478 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 116.9772 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.7132 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.6658 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 110.1813 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0454 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 109.1586 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 110.9649 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.6661 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.0429 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 110.9637 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.7139 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 110.1854 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.157 calculate D2E/DX2 analytically ! ! A19 A(3,11,5) 112.0284 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 109.4307 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 109.694 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 110.0211 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 110.0903 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 105.36 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 112.0295 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.6952 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.4288 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 110.0944 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 110.0169 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.3596 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.1663 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) 178.6136 calculate D2E/DX2 analytically ! ! D3 D(14,1,3,4) 178.6077 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,11) -1.6125 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 165.8902 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 43.3089 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -71.8153 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -13.889 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -136.4703 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 108.4055 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,5) -13.88 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,12) 108.4205 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,13) -136.4544 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,5) 165.905 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,12) -71.7946 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,13) 43.3305 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 54.2254 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -62.8627 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) 176.8715 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -62.8632 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -179.9513 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 59.7829 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 176.8669 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) 59.7787 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) -60.487 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,3) 167.0517 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 45.0883 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -70.5993 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,3) -76.0727 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 161.9639 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 46.2763 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,3) 44.1301 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -77.8334 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 166.4791 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) 44.1389 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 166.4931 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -77.8199 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) 167.0629 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -70.5828 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 45.1041 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) -76.059 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) 46.2952 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) 161.9822 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650606 1.308554 0.058444 2 1 0 1.167750 2.267652 0.069903 3 6 0 -0.680196 1.277090 0.183318 4 1 0 -1.228643 2.209569 0.314109 5 6 0 -0.674588 -1.186382 -0.378251 6 1 0 -1.203245 -2.126456 -0.178049 7 1 0 -0.579930 -1.103321 -1.470065 8 6 0 0.727760 -1.209928 0.245794 9 1 0 1.286671 -2.091650 -0.091114 10 1 0 0.633070 -1.293869 1.337520 11 6 0 -1.491538 0.004290 0.149389 12 1 0 -1.869942 -0.216309 1.160604 13 1 0 -2.386795 0.152191 -0.470592 14 6 0 1.503558 0.072468 -0.096178 15 1 0 2.395160 0.155628 0.540956 16 1 0 1.886281 0.017937 -1.128124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089697 0.000000 3 C 1.337018 2.099758 0.000000 4 H 2.099707 2.409505 1.089687 0.000000 5 C 2.858592 3.940229 2.526675 3.509818 0.000000 6 H 3.910497 4.999128 3.462411 4.363940 1.096949 7 H 3.109293 4.097481 2.900014 3.818291 1.099054 8 C 2.526620 3.509715 2.858584 3.940196 1.535111 9 H 3.462418 4.363895 3.910535 4.999149 2.179105 10 H 2.899819 3.818006 3.109128 4.097246 2.159952 11 C 2.509612 3.492984 1.509783 2.226993 1.537372 12 H 3.145334 4.072747 2.144953 2.648151 2.176691 13 H 3.292850 4.171583 2.146037 2.487946 2.175306 14 C 1.509751 2.226923 2.509585 3.492916 2.531520 15 H 2.146049 2.487785 3.292931 4.171581 3.474088 16 H 2.144885 2.648164 3.145179 4.072596 2.927584 6 7 8 9 10 6 H 0.000000 7 H 1.761997 0.000000 8 C 2.179093 2.159998 0.000000 9 H 2.491677 2.522401 1.096960 0.000000 10 H 2.522341 3.064346 1.099035 1.762000 0.000000 11 C 2.174950 2.163438 2.531582 3.488446 2.758774 12 H 2.425930 3.061265 2.927834 3.879163 2.730843 13 H 2.584299 2.416613 3.474051 4.321248 3.805253 14 C 3.488374 2.758798 1.537319 2.174964 2.163358 15 H 4.321272 3.805302 2.175337 2.584283 2.416717 16 H 3.878948 2.730630 2.176575 2.425960 3.061173 11 12 13 14 15 11 C 0.000000 12 H 1.102002 0.000000 13 H 1.098971 1.750352 0.000000 14 C 3.005920 3.611565 3.909142 0.000000 15 H 3.909303 4.325899 4.887775 1.099004 0.000000 16 H 3.611355 4.404811 4.325454 1.101981 1.750356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666084 1.306048 0.057102 2 1 0 -1.199569 2.254610 0.112453 3 6 0 0.666046 1.306079 -0.057111 4 1 0 1.199402 2.254694 -0.112609 5 6 0 0.698266 -1.192289 0.318656 6 1 0 1.244677 -2.105837 0.053779 7 1 0 0.593192 -1.192821 1.412676 8 6 0 -0.698276 -1.192258 -0.318712 9 1 0 -1.244668 -2.105877 -0.053989 10 1 0 -0.593156 -1.192609 -1.412708 11 6 0 1.498896 0.047932 -0.110707 12 1 0 1.889370 -0.090005 -1.131939 13 1 0 2.386330 0.163792 0.527082 14 6 0 -1.498853 0.047890 0.110772 15 1 0 -2.386473 0.163756 -0.526814 16 1 0 -1.889074 -0.090117 1.132068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145912 4.5252380 2.5413484 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1533576059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.648294966 A.U. after 1 cycles Convg = 0.2888D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463085. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.21D+00 9.64D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-02 5.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.00D-08 4.45D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D-11 9.80D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-14 2.01D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17978 -10.17978 -10.17648 -10.17627 -10.17485 Alpha occ. eigenvalues -- -10.17400 -0.82297 -0.73364 -0.73188 -0.61243 Alpha occ. eigenvalues -- -0.59194 -0.50410 -0.48522 -0.44101 -0.41971 Alpha occ. eigenvalues -- -0.39998 -0.38138 -0.37415 -0.37190 -0.32253 Alpha occ. eigenvalues -- -0.31087 -0.29925 -0.23347 Alpha virt. eigenvalues -- 0.03420 0.09207 0.13073 0.13695 0.14143 Alpha virt. eigenvalues -- 0.16817 0.16906 0.17225 0.18764 0.19570 Alpha virt. eigenvalues -- 0.20070 0.24041 0.24093 0.26095 0.26510 Alpha virt. eigenvalues -- 0.34505 0.44050 0.50300 0.52593 0.54491 Alpha virt. eigenvalues -- 0.56735 0.58102 0.59614 0.62311 0.63186 Alpha virt. eigenvalues -- 0.65800 0.67599 0.67857 0.72324 0.73307 Alpha virt. eigenvalues -- 0.78615 0.81905 0.83200 0.85705 0.86074 Alpha virt. eigenvalues -- 0.87097 0.89932 0.90832 0.91597 0.93447 Alpha virt. eigenvalues -- 0.95816 0.96278 0.96780 1.00735 1.10240 Alpha virt. eigenvalues -- 1.12366 1.19896 1.27332 1.43155 1.43580 Alpha virt. eigenvalues -- 1.47215 1.53255 1.63018 1.64308 1.70007 Alpha virt. eigenvalues -- 1.73189 1.82059 1.85100 1.90262 1.91598 Alpha virt. eigenvalues -- 1.94225 1.95887 1.97509 2.02502 2.10806 Alpha virt. eigenvalues -- 2.14649 2.17245 2.18104 2.28865 2.35824 Alpha virt. eigenvalues -- 2.36007 2.39011 2.40678 2.48360 2.52725 Alpha virt. eigenvalues -- 2.56666 2.58076 2.68213 2.69280 2.88629 Alpha virt. eigenvalues -- 3.01655 4.11994 4.19896 4.22276 4.41234 Alpha virt. eigenvalues -- 4.47968 4.59018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848928 0.361038 0.713906 -0.040040 -0.014385 0.000445 2 H 0.361038 0.618467 -0.040038 -0.009901 -0.000158 0.000010 3 C 0.713906 -0.040038 4.848933 0.361036 -0.038244 0.004197 4 H -0.040040 -0.009901 0.361036 0.618466 0.004605 -0.000142 5 C -0.014385 -0.000158 -0.038244 0.004605 4.996696 0.368710 6 H 0.000445 0.000010 0.004197 -0.000142 0.368710 0.609738 7 H 0.000802 -0.000068 -0.002189 -0.000047 0.377951 -0.037243 8 C -0.038248 0.004606 -0.014381 -0.000158 0.376859 -0.033794 9 H 0.004198 -0.000142 0.000445 0.000010 -0.033796 -0.003204 10 H -0.002190 -0.000047 0.000803 -0.000068 -0.043694 -0.003694 11 C -0.035353 0.006579 0.376722 -0.055104 0.373833 -0.032384 12 H -0.003096 -0.000204 -0.034905 0.001335 -0.031848 -0.005358 13 H 0.001904 -0.000155 -0.034227 -0.003234 -0.034530 -0.000925 14 C 0.376727 -0.055108 -0.035360 0.006580 -0.038604 0.004587 15 H -0.034224 -0.003237 0.001906 -0.000155 0.005285 -0.000140 16 H -0.034911 0.001337 -0.003099 -0.000204 -0.005601 -0.000140 7 8 9 10 11 12 1 C 0.000802 -0.038248 0.004198 -0.002190 -0.035353 -0.003096 2 H -0.000068 0.004606 -0.000142 -0.000047 0.006579 -0.000204 3 C -0.002189 -0.014381 0.000445 0.000803 0.376722 -0.034905 4 H -0.000047 -0.000158 0.000010 -0.000068 -0.055104 0.001335 5 C 0.377951 0.376859 -0.033796 -0.043694 0.373833 -0.031848 6 H -0.037243 -0.033794 -0.003204 -0.003694 -0.032384 -0.005358 7 H 0.607744 -0.043691 -0.003693 0.005993 -0.039924 0.005586 8 C -0.043691 4.996660 0.368711 0.377954 -0.038602 -0.005596 9 H -0.003693 0.368711 0.609741 -0.037243 0.004586 -0.000140 10 H 0.005993 0.377954 -0.037243 0.607746 -0.003844 0.003192 11 C -0.039924 -0.038602 0.004586 -0.003844 5.036128 0.361206 12 H 0.005586 -0.005596 -0.000140 0.003192 0.361206 0.606923 13 H -0.005938 0.005285 -0.000140 0.000076 0.368096 -0.040503 14 C -0.003846 0.373852 -0.032383 -0.039933 -0.029269 0.001105 15 H 0.000075 -0.034528 -0.000927 -0.005937 0.000156 0.000087 16 H 0.003194 -0.031856 -0.005357 0.005588 0.001106 -0.000058 13 14 15 16 1 C 0.001904 0.376727 -0.034224 -0.034911 2 H -0.000155 -0.055108 -0.003237 0.001337 3 C -0.034227 -0.035360 0.001906 -0.003099 4 H -0.003234 0.006580 -0.000155 -0.000204 5 C -0.034530 -0.038604 0.005285 -0.005601 6 H -0.000925 0.004587 -0.000140 -0.000140 7 H -0.005938 -0.003846 0.000075 0.003194 8 C 0.005285 0.373852 -0.034528 -0.031856 9 H -0.000140 -0.032383 -0.000927 -0.005357 10 H 0.000076 -0.039933 -0.005937 0.005588 11 C 0.368096 -0.029269 0.000156 0.001106 12 H -0.040503 0.001105 0.000087 -0.000058 13 H 0.605465 0.000156 -0.000005 0.000088 14 C 0.000156 5.036120 0.368094 0.361205 15 H -0.000005 0.368094 0.605477 -0.040502 16 H 0.000088 0.361205 -0.040502 0.606932 Mulliken atomic charges: 1 1 C -0.105503 2 H 0.117023 3 C -0.105507 4 H 0.117021 5 C -0.263079 6 H 0.129337 7 H 0.135293 8 C -0.263071 9 H 0.129332 10 H 0.135297 11 C -0.293933 12 H 0.142274 13 H 0.138588 14 C -0.293925 15 H 0.138574 16 H 0.142279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011520 3 C 0.011515 5 C 0.001551 8 C 0.001559 11 C -0.013072 14 C -0.013072 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.003521 2 H -0.020117 3 C 0.003504 4 H -0.020120 5 C 0.113613 6 H -0.055530 7 H -0.049977 8 C 0.113602 9 H -0.055530 10 H -0.049972 11 C 0.116041 12 H -0.056044 13 H -0.051490 14 C 0.116040 15 H -0.051498 16 H -0.056044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016597 2 H 0.000000 3 C -0.016616 4 H 0.000000 5 C 0.008106 6 H 0.000000 7 H 0.000000 8 C 0.008100 9 H 0.000000 10 H 0.000000 11 C 0.008508 12 H 0.000000 13 H 0.000000 14 C 0.008498 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2278 Z= 0.0000 Tot= 0.2278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7089 YY= -37.7134 ZZ= -38.8719 XY= -0.0001 XZ= -0.2509 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0559 YY= 0.0513 ZZ= -1.1072 XY= -0.0001 XZ= -0.2509 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.1473 ZZZ= 0.0003 XYY= -0.0003 XXY= 1.5223 XXZ= -0.0004 XZZ= 0.0005 YZZ= -2.2385 YYZ= -0.0005 XYZ= 0.2360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.5669 YYYY= -320.9445 ZZZZ= -78.2002 XXXY= -0.0013 XXXZ= 2.0082 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= -1.1136 ZZZY= -0.0005 XXYY= -109.5755 XXZZ= -70.0202 YYZZ= -72.7837 XXYZ= -0.0001 YYXZ= -1.5233 ZZXY= 0.0000 N-N= 2.361533576059D+02 E-N=-1.014551851314D+03 KE= 2.322651989470D+02 Exact polarizability: 71.872 0.000 60.931 -1.825 -0.001 45.463 Approx polarizability: 105.688 0.001 78.156 -4.379 -0.001 67.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -26.2886 0.0003 0.0008 0.0009 12.4448 17.5947 Low frequencies --- 165.9838 279.7593 397.8542 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 165.9826 279.7542 397.8540 Red. masses -- 1.7623 1.8316 1.9476 Frc consts -- 0.0286 0.0845 0.1816 IR Inten -- 0.3233 0.0712 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.09 0.01 -0.03 0.09 0.01 -0.03 0.19 2 1 0.03 -0.01 0.27 0.01 -0.03 0.16 0.05 -0.02 0.31 3 6 0.02 0.01 0.09 -0.01 -0.03 -0.09 -0.01 -0.03 -0.19 4 1 0.03 0.01 0.27 -0.01 -0.03 -0.16 -0.05 -0.02 -0.31 5 6 0.01 0.05 0.06 -0.06 0.06 0.13 0.02 0.01 -0.03 6 1 0.01 0.01 0.18 -0.04 -0.01 0.43 -0.01 0.01 -0.09 7 1 0.04 0.22 0.06 -0.26 0.32 0.11 0.06 -0.05 -0.03 8 6 0.01 -0.04 0.06 0.06 0.06 -0.13 -0.02 0.01 0.03 9 1 0.01 -0.01 0.18 0.04 -0.01 -0.43 0.01 0.01 0.09 10 1 0.04 -0.22 0.06 0.26 0.32 -0.11 -0.06 -0.05 0.03 11 6 -0.02 -0.01 -0.14 -0.02 -0.04 -0.05 0.06 0.02 0.04 12 1 -0.30 -0.04 -0.24 -0.10 -0.18 -0.06 0.41 -0.04 0.18 13 1 0.14 -0.05 -0.37 0.03 0.01 -0.12 -0.15 0.14 0.32 14 6 -0.02 0.01 -0.14 0.02 -0.04 0.05 -0.06 0.02 -0.04 15 1 0.14 0.05 -0.37 -0.03 0.01 0.12 0.15 0.14 -0.32 16 1 -0.30 0.04 -0.24 0.10 -0.18 0.06 -0.41 -0.04 -0.18 4 5 6 A A A Frequencies -- 458.0612 502.0885 656.9788 Red. masses -- 2.3142 4.3840 1.3292 Frc consts -- 0.2861 0.6512 0.3380 IR Inten -- 1.1447 0.0199 19.7622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 -0.01 -0.02 -0.19 -0.11 -0.07 0.06 -0.04 2 1 -0.03 0.12 -0.09 0.15 -0.09 -0.22 0.02 0.08 0.52 3 6 -0.09 -0.08 -0.01 0.02 -0.19 0.11 -0.07 -0.06 -0.04 4 1 -0.03 -0.12 -0.09 -0.15 -0.09 0.22 0.02 -0.08 0.52 5 6 0.12 -0.14 0.06 0.05 0.17 -0.04 0.03 -0.02 0.00 6 1 0.03 -0.10 -0.26 -0.17 0.02 0.05 -0.01 -0.08 0.15 7 1 0.30 -0.37 0.07 0.10 0.31 -0.04 -0.02 0.14 -0.01 8 6 0.12 0.14 0.06 -0.05 0.17 0.04 0.03 0.02 0.00 9 1 0.03 0.10 -0.26 0.17 0.02 -0.05 -0.01 0.08 0.15 10 1 0.30 0.37 0.07 -0.10 0.31 0.04 -0.02 -0.14 -0.01 11 6 -0.04 -0.08 0.00 0.26 -0.01 -0.04 0.03 -0.04 -0.04 12 1 -0.22 -0.09 -0.07 0.22 0.10 -0.07 0.29 -0.06 0.07 13 1 0.07 0.06 -0.19 0.25 -0.04 -0.03 -0.15 0.11 0.18 14 6 -0.04 0.08 0.00 -0.26 -0.01 0.04 0.03 0.04 -0.04 15 1 0.07 -0.06 -0.19 -0.25 -0.04 0.03 -0.15 -0.11 0.18 16 1 -0.22 0.09 -0.07 -0.22 0.10 0.07 0.29 0.06 0.07 7 8 9 A A A Frequencies -- 734.7202 828.9132 835.9926 Red. masses -- 1.6271 2.7454 1.5891 Frc consts -- 0.5175 1.1114 0.6543 IR Inten -- 7.6030 0.2513 0.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.07 -0.02 0.13 -0.01 -0.01 0.01 0.05 2 1 0.03 -0.15 0.45 -0.03 0.14 -0.05 0.06 0.05 0.10 3 6 0.07 0.10 -0.07 0.02 0.13 0.01 0.01 0.01 -0.05 4 1 0.03 0.15 0.45 0.03 0.14 0.05 -0.06 0.05 -0.10 5 6 -0.04 -0.01 0.06 0.08 -0.17 0.03 0.05 -0.01 0.09 6 1 -0.05 0.09 -0.30 0.16 -0.24 0.42 0.02 0.05 -0.18 7 1 0.17 -0.30 0.08 -0.02 0.21 0.03 0.03 -0.33 0.08 8 6 -0.04 0.01 0.06 -0.08 -0.17 -0.03 -0.05 -0.01 -0.09 9 1 -0.05 -0.09 -0.30 -0.16 -0.24 -0.42 -0.02 0.05 0.18 10 1 0.17 0.30 0.08 0.02 0.21 -0.03 -0.03 -0.33 -0.08 11 6 -0.03 0.05 -0.01 0.14 0.02 -0.07 0.09 0.02 0.07 12 1 -0.01 -0.14 0.03 0.25 0.12 -0.03 -0.28 -0.17 -0.05 13 1 -0.03 0.05 -0.01 0.07 0.05 0.04 0.33 0.12 -0.28 14 6 -0.03 -0.05 -0.01 -0.14 0.02 0.07 -0.09 0.02 -0.07 15 1 -0.03 -0.05 -0.01 -0.07 0.05 -0.04 -0.33 0.12 0.28 16 1 -0.01 0.14 0.03 -0.25 0.12 0.03 0.28 -0.17 0.05 10 11 12 A A A Frequencies -- 888.4739 916.4864 945.1143 Red. masses -- 2.4304 2.4550 1.3984 Frc consts -- 1.1304 1.2149 0.7359 IR Inten -- 3.9732 0.4941 3.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 -0.01 -0.05 0.15 0.02 0.01 0.01 0.06 2 1 0.33 0.25 0.07 -0.13 0.11 -0.02 0.01 0.03 -0.23 3 6 0.07 -0.10 -0.01 0.05 0.15 -0.02 0.01 -0.01 0.06 4 1 0.33 -0.25 0.07 0.13 0.11 0.02 0.01 -0.03 -0.23 5 6 0.06 0.12 -0.03 -0.10 0.05 -0.05 -0.03 0.02 0.05 6 1 0.32 0.29 -0.10 -0.33 -0.06 -0.18 -0.15 0.01 -0.16 7 1 0.09 0.02 -0.03 -0.07 -0.08 -0.05 0.39 0.03 0.09 8 6 0.06 -0.12 -0.03 0.10 0.05 0.05 -0.03 -0.02 0.05 9 1 0.32 -0.29 -0.10 0.33 -0.06 0.18 -0.15 -0.01 -0.16 10 1 0.09 -0.02 -0.03 0.07 -0.08 0.05 0.39 -0.03 0.09 11 6 -0.17 0.00 0.04 0.09 -0.14 0.00 -0.01 0.01 -0.10 12 1 -0.10 -0.02 0.07 0.07 -0.28 0.01 0.32 0.15 0.01 13 1 -0.19 0.00 0.07 0.08 -0.39 0.05 -0.22 -0.03 0.21 14 6 -0.17 0.00 0.04 -0.09 -0.14 0.00 -0.01 -0.01 -0.10 15 1 -0.19 0.00 0.07 -0.08 -0.39 -0.05 -0.22 0.03 0.21 16 1 -0.10 0.02 0.07 -0.07 -0.27 -0.01 0.32 -0.15 0.01 13 14 15 A A A Frequencies -- 1001.8826 1023.2610 1055.7720 Red. masses -- 1.1884 3.0111 1.6233 Frc consts -- 0.7028 1.8576 1.0661 IR Inten -- 0.0114 1.1044 3.3775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.07 -0.16 0.01 -0.05 -0.06 0.01 2 1 0.04 -0.01 0.69 0.03 -0.17 -0.07 -0.25 -0.18 -0.02 3 6 0.01 0.00 0.09 0.07 0.16 0.01 -0.05 0.06 0.01 4 1 -0.04 -0.01 -0.69 0.03 0.17 -0.07 -0.25 0.18 -0.02 5 6 -0.01 0.00 -0.01 0.10 -0.15 -0.02 0.03 0.08 -0.02 6 1 -0.01 -0.01 0.02 0.11 -0.25 0.35 0.17 0.17 -0.07 7 1 -0.01 0.02 -0.01 -0.12 0.20 -0.03 0.10 0.00 -0.01 8 6 0.01 0.00 0.01 0.10 0.15 -0.02 0.03 -0.08 -0.02 9 1 0.01 -0.01 -0.02 0.11 0.25 0.35 0.16 -0.17 -0.07 10 1 0.01 0.02 0.01 -0.12 -0.20 -0.03 0.10 0.00 -0.01 11 6 0.01 0.00 0.01 -0.16 -0.03 -0.03 0.01 -0.12 0.00 12 1 -0.02 0.09 -0.01 0.08 0.07 0.05 0.05 -0.34 0.05 13 1 0.02 -0.07 0.00 -0.28 -0.07 0.14 -0.02 -0.42 0.10 14 6 -0.01 0.00 -0.01 -0.16 0.03 -0.03 0.01 0.12 0.00 15 1 -0.02 -0.07 0.00 -0.28 0.07 0.14 -0.02 0.42 0.10 16 1 0.02 0.09 0.01 0.08 -0.07 0.05 0.05 0.34 0.05 16 17 18 A A A Frequencies -- 1080.1341 1108.2527 1171.4674 Red. masses -- 1.9957 1.8267 1.0830 Frc consts -- 1.3719 1.3219 0.8756 IR Inten -- 0.1357 0.0025 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 0.01 -0.08 0.00 0.01 -0.01 2 1 -0.22 -0.07 0.03 0.01 0.01 0.01 -0.38 -0.20 0.03 3 6 0.02 0.04 0.00 0.01 0.01 0.08 0.00 0.01 0.01 4 1 0.22 -0.07 -0.03 -0.01 0.01 -0.01 0.38 -0.20 -0.03 5 6 0.16 0.07 0.01 0.00 0.02 0.12 0.04 0.01 0.00 6 1 0.39 0.20 0.06 0.01 0.12 -0.21 -0.35 -0.22 -0.01 7 1 0.29 0.18 0.03 0.07 -0.29 0.12 0.06 0.05 0.00 8 6 -0.16 0.07 -0.01 0.00 0.02 -0.12 -0.04 0.01 0.00 9 1 -0.39 0.20 -0.06 -0.01 0.12 0.21 0.35 -0.22 0.01 10 1 -0.29 0.18 -0.03 -0.07 -0.29 -0.12 -0.06 0.05 0.00 11 6 -0.03 -0.10 0.04 0.00 -0.01 -0.12 -0.01 -0.03 0.02 12 1 -0.02 -0.20 0.06 0.32 -0.29 0.04 -0.02 0.07 0.00 13 1 -0.02 -0.20 0.05 -0.21 0.24 0.12 -0.01 0.36 -0.06 14 6 0.03 -0.10 -0.04 0.00 -0.01 0.12 0.01 -0.03 -0.02 15 1 0.02 -0.20 -0.05 0.21 0.24 -0.12 0.01 0.36 0.06 16 1 0.02 -0.20 -0.06 -0.32 -0.29 -0.04 0.02 0.07 0.00 19 20 21 A A A Frequencies -- 1173.9312 1260.5859 1282.6188 Red. masses -- 1.1690 1.1985 1.2832 Frc consts -- 0.9492 1.1221 1.2437 IR Inten -- 3.8072 0.1048 0.9608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.04 -0.02 0.02 0.02 0.01 0.03 2 1 -0.02 0.00 -0.14 -0.44 -0.24 0.00 0.19 0.11 -0.02 3 6 0.01 0.00 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 4 1 -0.02 0.00 -0.14 0.44 -0.24 0.00 -0.19 0.11 0.02 5 6 0.00 0.00 0.02 -0.05 0.00 0.04 0.03 0.01 0.10 6 1 0.13 0.08 -0.01 0.20 0.17 -0.05 -0.25 -0.10 -0.09 7 1 -0.33 -0.23 -0.02 -0.07 -0.14 0.04 0.30 0.00 0.12 8 6 0.00 0.00 0.02 0.05 0.00 -0.04 -0.03 0.01 -0.10 9 1 0.13 -0.08 -0.01 -0.20 0.17 0.05 0.25 -0.10 0.09 10 1 -0.33 0.23 -0.02 0.07 -0.14 -0.04 -0.30 0.00 -0.12 11 6 0.00 0.01 -0.06 0.03 0.03 -0.02 -0.02 -0.03 0.00 12 1 0.14 -0.39 0.05 0.05 0.31 -0.06 0.01 0.42 -0.05 13 1 -0.09 0.32 0.01 0.04 -0.20 0.01 -0.04 -0.25 0.06 14 6 0.00 -0.01 -0.06 -0.03 0.03 0.02 0.02 -0.03 0.00 15 1 -0.09 -0.32 0.01 -0.04 -0.20 -0.01 0.04 -0.25 -0.06 16 1 0.14 0.39 0.05 -0.05 0.31 0.06 -0.01 0.42 0.05 22 23 24 A A A Frequencies -- 1305.9557 1368.0592 1390.5313 Red. masses -- 1.1715 1.3098 1.7495 Frc consts -- 1.1772 1.4444 1.9931 IR Inten -- 1.7123 1.1031 3.1557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.03 -0.01 0.00 0.00 0.06 0.01 2 1 -0.03 0.01 0.04 0.24 0.15 -0.01 -0.06 0.03 -0.01 3 6 -0.01 -0.03 -0.02 -0.03 0.01 0.00 0.00 -0.06 0.01 4 1 -0.03 -0.01 0.04 0.24 -0.15 -0.01 -0.05 -0.03 -0.01 5 6 -0.01 -0.03 0.05 0.07 0.04 0.01 -0.05 -0.10 -0.02 6 1 0.29 0.14 0.05 -0.38 -0.21 -0.04 0.27 0.06 0.08 7 1 -0.28 -0.26 0.03 -0.17 -0.09 -0.01 0.27 0.25 0.01 8 6 -0.01 0.03 0.05 0.07 -0.04 0.01 -0.05 0.10 -0.02 9 1 0.29 -0.14 0.05 -0.38 0.21 -0.04 0.27 -0.06 0.08 10 1 -0.28 0.26 0.03 -0.17 0.09 -0.01 0.26 -0.25 0.01 11 6 0.01 0.03 -0.04 -0.01 0.08 -0.01 0.00 0.13 0.00 12 1 0.07 0.31 -0.06 0.00 -0.21 0.03 0.00 -0.42 0.07 13 1 -0.01 -0.36 0.06 0.00 -0.36 0.06 0.05 -0.25 0.01 14 6 0.01 -0.03 -0.04 -0.01 -0.08 -0.01 0.00 -0.13 0.00 15 1 -0.01 0.36 0.06 0.00 0.36 0.06 0.05 0.25 0.01 16 1 0.07 -0.31 -0.06 0.00 0.21 0.03 0.00 0.42 0.07 25 26 27 A A A Frequencies -- 1393.0461 1404.2924 1437.9748 Red. masses -- 1.3798 1.5382 1.5097 Frc consts -- 1.5776 1.7873 1.8393 IR Inten -- 0.0739 1.4394 0.5881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.01 0.02 0.00 -0.08 -0.11 0.01 2 1 0.12 0.08 -0.02 0.08 0.07 -0.01 0.57 0.26 -0.05 3 6 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.08 0.11 0.01 4 1 -0.12 0.08 0.02 -0.08 0.07 0.01 0.57 -0.26 -0.05 5 6 0.07 0.04 -0.01 -0.11 -0.01 -0.01 -0.04 -0.02 -0.01 6 1 0.09 0.05 0.00 0.26 0.22 -0.04 0.22 0.11 0.07 7 1 -0.51 -0.24 -0.07 0.30 0.15 0.02 0.11 -0.01 0.01 8 6 -0.07 0.05 0.01 0.11 -0.01 0.01 -0.04 0.02 -0.01 9 1 -0.09 0.05 0.00 -0.25 0.22 0.04 0.22 -0.11 0.07 10 1 0.52 -0.24 0.07 -0.30 0.15 -0.02 0.11 0.01 0.01 11 6 0.00 -0.09 -0.01 0.03 -0.10 0.02 0.04 -0.03 0.00 12 1 0.04 0.32 -0.05 -0.05 0.21 -0.05 0.04 0.00 -0.01 13 1 -0.03 0.14 -0.02 0.01 0.43 -0.05 0.06 0.04 -0.03 14 6 0.00 -0.10 0.01 -0.03 -0.10 -0.02 0.04 0.03 0.00 15 1 0.03 0.14 0.02 -0.01 0.43 0.05 0.06 -0.04 -0.03 16 1 -0.04 0.32 0.05 0.05 0.21 0.05 0.04 0.00 -0.01 28 29 30 A A A Frequencies -- 1504.3411 1510.9579 1521.3633 Red. masses -- 1.0915 1.0817 1.0916 Frc consts -- 1.4553 1.4550 1.4886 IR Inten -- 0.0000 3.6606 3.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.02 0.02 0.00 0.02 0.00 0.00 -0.04 -0.02 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 1 -0.02 0.02 0.00 0.02 0.00 0.00 -0.04 0.02 0.00 5 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.02 0.04 -0.04 6 1 -0.01 0.05 -0.22 0.02 -0.01 0.04 -0.01 -0.13 0.48 7 1 -0.09 0.22 0.00 0.02 -0.02 0.00 0.26 -0.42 0.00 8 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.04 9 1 0.01 0.05 0.22 0.02 0.01 0.04 -0.01 0.13 0.48 10 1 0.09 0.22 0.00 0.02 0.02 0.00 0.26 0.42 0.00 11 6 -0.05 0.00 0.02 0.05 0.00 -0.02 -0.01 0.01 0.00 12 1 0.40 0.03 0.17 -0.46 -0.04 -0.19 0.02 -0.02 0.01 13 1 0.25 -0.02 -0.37 -0.28 0.05 0.41 0.01 0.00 -0.03 14 6 0.05 0.00 -0.02 0.06 0.00 -0.02 -0.01 -0.01 0.00 15 1 -0.25 -0.02 0.37 -0.28 -0.05 0.41 0.01 0.00 -0.03 16 1 -0.40 0.03 -0.17 -0.46 0.04 -0.19 0.02 0.02 0.01 31 32 33 A A A Frequencies -- 1531.8687 1737.6579 3003.9189 Red. masses -- 1.1001 6.1435 1.0699 Frc consts -- 1.5209 10.9294 5.6881 IR Inten -- 0.8387 2.6473 49.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.47 0.06 -0.04 0.00 0.00 0.00 2 1 -0.02 -0.01 0.00 -0.17 -0.37 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.47 0.06 0.04 0.00 0.00 0.00 4 1 0.02 -0.01 0.00 0.17 -0.37 -0.02 0.02 0.02 0.00 5 6 0.02 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 6 1 -0.02 0.08 -0.43 0.05 0.05 -0.03 0.03 -0.05 -0.01 7 1 -0.23 0.38 0.00 0.01 0.02 0.01 0.01 0.00 -0.10 8 6 -0.02 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.08 0.43 -0.05 0.05 0.03 0.00 0.00 0.00 10 1 0.23 0.38 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.05 11 6 0.03 0.00 -0.01 0.05 -0.01 0.00 0.04 -0.01 -0.06 12 1 -0.21 -0.02 -0.09 0.13 -0.11 0.05 -0.31 0.12 0.87 13 1 -0.12 0.00 0.19 0.13 -0.20 -0.08 -0.19 -0.03 -0.17 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.00 0.01 0.00 -0.01 15 1 0.12 0.00 -0.19 -0.13 -0.20 0.08 -0.04 0.01 -0.04 16 1 0.21 -0.02 0.09 -0.13 -0.11 -0.05 -0.07 -0.03 0.20 34 35 36 A A A Frequencies -- 3004.0775 3030.0913 3033.4759 Red. masses -- 1.0698 1.0700 1.0668 Frc consts -- 5.6882 5.7884 5.7839 IR Inten -- 19.3123 16.7307 9.6113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 0.03 -0.03 6 1 0.02 -0.03 -0.01 0.11 -0.17 -0.06 0.18 -0.31 -0.10 7 1 0.00 0.00 0.00 -0.06 0.01 0.61 -0.05 0.01 0.48 8 6 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 -0.03 -0.03 9 1 -0.04 -0.06 0.02 -0.10 -0.17 0.06 0.18 0.31 -0.10 10 1 -0.01 0.00 0.09 0.06 0.01 -0.61 -0.05 -0.01 0.48 11 6 0.01 0.00 -0.01 0.02 0.00 0.02 0.02 0.00 0.02 12 1 -0.07 0.03 0.20 0.02 0.00 -0.04 0.02 -0.01 -0.04 13 1 -0.04 -0.01 -0.04 -0.22 -0.03 -0.16 -0.28 -0.03 -0.20 14 6 -0.04 -0.01 0.06 -0.02 0.00 -0.02 0.02 0.00 0.02 15 1 0.19 -0.03 0.17 0.22 -0.03 0.17 -0.28 0.04 -0.21 16 1 0.31 0.12 -0.87 -0.02 0.00 0.04 0.02 0.01 -0.04 37 38 39 A A A Frequencies -- 3049.2860 3049.5084 3077.4498 Red. masses -- 1.0873 1.0854 1.0967 Frc consts -- 5.9568 5.9471 6.1193 IR Inten -- 30.9001 75.5146 56.3726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.03 -0.05 -0.03 6 1 -0.03 0.05 0.01 0.16 -0.26 -0.08 -0.33 0.55 0.16 7 1 -0.01 0.00 0.10 -0.03 0.00 0.32 -0.02 -0.01 0.22 8 6 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.03 -0.05 0.03 9 1 -0.13 -0.22 0.07 0.09 0.16 -0.05 0.33 0.55 -0.16 10 1 0.04 0.00 -0.34 0.00 0.00 0.05 0.02 -0.01 -0.22 11 6 -0.01 0.00 -0.02 -0.05 -0.01 -0.06 0.00 0.00 -0.01 12 1 -0.02 0.01 0.05 -0.09 0.03 0.21 -0.03 0.01 0.07 13 1 0.18 0.02 0.13 0.66 0.09 0.48 0.01 0.00 0.00 14 6 0.05 -0.01 0.06 -0.01 0.00 -0.01 0.00 0.00 0.01 15 1 -0.67 0.09 -0.48 0.13 -0.02 0.09 -0.01 0.00 0.00 16 1 0.09 0.03 -0.21 -0.02 -0.01 0.04 0.03 0.01 -0.07 40 41 42 A A A Frequencies -- 3082.1603 3146.1988 3169.5968 Red. masses -- 1.1055 1.0840 1.0965 Frc consts -- 6.1875 6.3219 6.4905 IR Inten -- 65.1890 11.1872 50.6193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 0.00 2 1 0.00 0.01 0.00 -0.34 0.61 0.03 -0.34 0.61 0.04 3 6 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 0.00 4 1 0.00 -0.01 0.00 -0.34 -0.61 0.03 0.35 0.61 -0.04 5 6 0.03 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.26 0.43 0.13 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.04 0.00 0.46 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.03 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 -0.43 0.12 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.04 0.00 0.46 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.01 0.10 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 0.05 0.01 0.04 -0.03 0.00 -0.02 0.03 0.00 0.02 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.01 0.04 -0.03 0.00 -0.02 -0.03 0.00 -0.02 16 1 -0.04 -0.01 0.10 0.00 0.00 0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 382.79908 398.81686 710.15104 X 1.00000 -0.00004 -0.00240 Y 0.00004 1.00000 0.00000 Z 0.00240 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22626 0.21718 0.12197 Rotational constants (GHZ): 4.71459 4.52524 2.54135 Zero-point vibrational energy 385916.1 (Joules/Mol) 92.23617 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.81 402.50 572.42 659.05 722.39 (Kelvin) 945.24 1057.10 1192.62 1202.81 1278.31 1318.62 1359.81 1441.48 1472.24 1519.02 1554.07 1594.53 1685.48 1689.02 1813.70 1845.40 1878.98 1968.33 2000.66 2004.28 2020.46 2068.92 2164.41 2173.93 2188.90 2204.01 2500.10 4321.96 4322.19 4359.62 4364.49 4387.24 4387.56 4427.76 4434.54 4526.67 4560.34 Zero-point correction= 0.146988 (Hartree/Particle) Thermal correction to Energy= 0.152478 Thermal correction to Enthalpy= 0.153422 Thermal correction to Gibbs Free Energy= 0.118351 Sum of electronic and zero-point Energies= -234.501307 Sum of electronic and thermal Energies= -234.495817 Sum of electronic and thermal Enthalpies= -234.494873 Sum of electronic and thermal Free Energies= -234.529944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.681 21.315 73.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.186 Vibrational 93.904 15.353 8.498 Vibration 1 0.624 1.884 2.480 Vibration 2 0.680 1.711 1.535 Vibration 3 0.764 1.475 0.971 Vibration 4 0.816 1.343 0.772 Vibration 5 0.857 1.245 0.653 Q Log10(Q) Ln(Q) Total Bot 0.365229D-54 -54.437435 -125.346827 Total V=0 0.148616D+14 13.172064 30.329799 Vib (Bot) 0.106016D-66 -66.974627 -154.214777 Vib (Bot) 1 0.121571D+01 0.084831 0.195331 Vib (Bot) 2 0.687342D+00 -0.162827 -0.374923 Vib (Bot) 3 0.448697D+00 -0.348047 -0.801407 Vib (Bot) 4 0.371917D+00 -0.429555 -0.989086 Vib (Bot) 5 0.326732D+00 -0.485809 -1.118616 Vib (V=0) 0.431393D+01 0.634873 1.461849 Vib (V=0) 1 0.181452D+01 0.258761 0.595820 Vib (V=0) 2 0.134996D+01 0.130322 0.300078 Vib (V=0) 3 0.117181D+01 0.068857 0.158550 Vib (V=0) 4 0.112315D+01 0.050440 0.116141 Vib (V=0) 5 0.109729D+01 0.040321 0.092842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117867D+06 5.071394 11.677316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000932 0.000004796 0.000002762 2 1 -0.000000760 0.000004200 -0.000006252 3 6 0.000003478 -0.000004747 0.000006701 4 1 -0.000011544 0.000003866 0.000004002 5 6 -0.000034547 0.000007269 0.000010666 6 1 -0.000010929 -0.000016430 -0.000011449 7 1 -0.000002925 0.000006116 0.000022656 8 6 0.000020021 -0.000005313 -0.000006723 9 1 0.000009920 -0.000009184 0.000009239 10 1 0.000003434 0.000003816 -0.000008865 11 6 0.000009490 0.000000280 -0.000001909 12 1 0.000005701 0.000000092 -0.000013378 13 1 -0.000015508 0.000005061 -0.000004812 14 6 0.000023463 -0.000000547 0.000000796 15 1 -0.000003995 0.000001151 -0.000003407 16 1 0.000005635 -0.000000425 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034547 RMS 0.000010028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038601 RMS 0.000007490 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00229 0.00430 0.00905 0.01364 0.01736 Eigenvalues --- 0.02884 0.03205 0.04071 0.04072 0.04221 Eigenvalues --- 0.04416 0.04753 0.05748 0.06174 0.07148 Eigenvalues --- 0.07630 0.08060 0.08270 0.09275 0.10303 Eigenvalues --- 0.10479 0.11890 0.12507 0.17799 0.20053 Eigenvalues --- 0.20980 0.25583 0.25749 0.26258 0.29690 Eigenvalues --- 0.29759 0.32002 0.32067 0.32733 0.32884 Eigenvalues --- 0.33360 0.33385 0.33598 0.34016 0.35333 Eigenvalues --- 0.35354 0.59102 Angle between quadratic step and forces= 67.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013721 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 0.00001 0.00001 2.05924 R2 2.52660 0.00001 0.00000 0.00001 0.00001 2.52661 R3 2.85301 0.00002 0.00000 0.00006 0.00006 2.85307 R4 2.05921 0.00001 0.00000 0.00003 0.00003 2.05924 R5 2.85308 0.00000 0.00000 0.00000 0.00000 2.85307 R6 2.07293 0.00002 0.00000 0.00004 0.00004 2.07298 R7 2.07691 -0.00002 0.00000 -0.00006 -0.00006 2.07686 R8 2.90094 0.00004 0.00000 0.00013 0.00013 2.90107 R9 2.90521 -0.00001 0.00000 -0.00005 -0.00005 2.90517 R10 2.07295 0.00001 0.00000 0.00002 0.00002 2.07298 R11 2.07688 -0.00001 0.00000 -0.00002 -0.00002 2.07686 R12 2.90511 0.00002 0.00000 0.00006 0.00006 2.90517 R13 2.08248 -0.00001 0.00000 -0.00004 -0.00004 2.08244 R14 2.07675 0.00002 0.00000 0.00005 0.00005 2.07680 R15 2.07682 0.00000 0.00000 -0.00001 -0.00001 2.07680 R16 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A1 2.08530 0.00000 0.00000 -0.00002 -0.00002 2.08528 A2 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 A3 2.15632 0.00000 0.00000 0.00003 0.00003 2.15634 A4 2.08523 0.00001 0.00000 0.00005 0.00005 2.08528 A5 2.15632 0.00000 0.00000 0.00003 0.00003 2.15634 A6 2.04164 -0.00001 0.00000 -0.00008 -0.00008 2.04156 A7 1.86250 0.00000 0.00000 -0.00005 -0.00005 1.86245 A8 1.93148 0.00001 0.00000 0.00012 0.00012 1.93161 A9 1.92303 0.00000 0.00000 0.00013 0.00013 1.92315 A10 1.90320 0.00000 0.00000 -0.00009 -0.00009 1.90311 A11 1.90518 -0.00001 0.00000 -0.00012 -0.00012 1.90505 A12 1.93670 0.00000 0.00000 0.00000 0.00000 1.93671 A13 1.93149 0.00001 0.00000 0.00012 0.00012 1.93161 A14 1.90316 0.00000 0.00000 -0.00004 -0.00004 1.90311 A15 1.93668 0.00000 0.00000 0.00002 0.00002 1.93671 A16 1.86251 0.00000 0.00000 -0.00006 -0.00006 1.86245 A17 1.92310 0.00000 0.00000 0.00005 0.00005 1.92315 A18 1.90515 0.00000 0.00000 -0.00010 -0.00010 1.90505 A19 1.95526 0.00000 0.00000 -0.00001 -0.00001 1.95525 A20 1.90993 0.00000 0.00000 0.00003 0.00003 1.90995 A21 1.91452 0.00000 0.00000 -0.00003 -0.00003 1.91449 A22 1.92023 0.00000 0.00000 -0.00001 -0.00001 1.92022 A23 1.92144 0.00000 0.00000 0.00005 0.00005 1.92148 A24 1.83888 0.00000 0.00000 -0.00002 -0.00002 1.83886 A25 1.95528 -0.00001 0.00000 -0.00003 -0.00003 1.95525 A26 1.91454 0.00000 0.00000 -0.00005 -0.00005 1.91449 A27 1.90989 0.00000 0.00000 0.00006 0.00006 1.90995 A28 1.92151 0.00000 0.00000 -0.00003 -0.00003 1.92148 A29 1.92016 0.00000 0.00000 0.00007 0.00007 1.92022 A30 1.83887 0.00000 0.00000 -0.00001 -0.00001 1.83886 D1 -0.02036 0.00000 0.00000 -0.00009 -0.00009 -0.02044 D2 3.11739 0.00000 0.00000 -0.00021 -0.00021 3.11718 D3 3.11729 0.00000 0.00000 -0.00011 -0.00011 3.11718 D4 -0.02814 0.00000 0.00000 -0.00023 -0.00023 -0.02837 D5 2.89533 0.00000 0.00000 0.00022 0.00022 2.89555 D6 0.75588 0.00000 0.00000 0.00031 0.00031 0.75620 D7 -1.25341 0.00000 0.00000 0.00032 0.00032 -1.25309 D8 -0.24241 0.00000 0.00000 0.00024 0.00024 -0.24217 D9 -2.38186 0.00000 0.00000 0.00033 0.00033 -2.38152 D10 1.89203 0.00000 0.00000 0.00034 0.00034 1.89238 D11 -0.24225 0.00000 0.00000 0.00008 0.00008 -0.24217 D12 1.89229 0.00000 0.00000 0.00008 0.00008 1.89238 D13 -2.38158 0.00000 0.00000 0.00006 0.00006 -2.38152 D14 2.89559 0.00000 0.00000 -0.00004 -0.00004 2.89555 D15 -1.25305 0.00000 0.00000 -0.00004 -0.00004 -1.25309 D16 0.75626 0.00000 0.00000 -0.00006 -0.00006 0.75620 D17 0.94641 -0.00001 0.00000 -0.00042 -0.00042 0.94599 D18 -1.09716 -0.00001 0.00000 -0.00039 -0.00039 -1.09755 D19 3.08699 0.00000 0.00000 -0.00025 -0.00025 3.08674 D20 -1.09717 -0.00001 0.00000 -0.00038 -0.00038 -1.09755 D21 -3.14074 -0.00001 0.00000 -0.00035 -0.00035 -3.14109 D22 1.04341 0.00000 0.00000 -0.00021 -0.00021 1.04320 D23 3.08691 0.00000 0.00000 -0.00017 -0.00017 3.08674 D24 1.04334 0.00000 0.00000 -0.00014 -0.00014 1.04320 D25 -1.05570 0.00001 0.00000 0.00000 0.00000 -1.05570 D26 2.91560 0.00000 0.00000 0.00026 0.00026 2.91586 D27 0.78694 0.00000 0.00000 0.00024 0.00024 0.78718 D28 -1.23219 0.00001 0.00000 0.00024 0.00024 -1.23195 D29 -1.32772 0.00000 0.00000 0.00020 0.00020 -1.32752 D30 2.82680 0.00000 0.00000 0.00018 0.00018 2.82699 D31 0.80767 0.00000 0.00000 0.00018 0.00018 0.80786 D32 0.77022 -0.00001 0.00000 0.00001 0.00001 0.77023 D33 -1.35845 -0.00001 0.00000 -0.00001 -0.00001 -1.35845 D34 2.90561 -0.00001 0.00000 0.00000 0.00000 2.90560 D35 0.77037 -0.00001 0.00000 -0.00014 -0.00014 0.77023 D36 2.90585 -0.00001 0.00000 -0.00025 -0.00025 2.90560 D37 -1.35821 -0.00001 0.00000 -0.00024 -0.00024 -1.35845 D38 2.91580 0.00000 0.00000 0.00006 0.00006 2.91586 D39 -1.23190 0.00000 0.00000 -0.00004 -0.00004 -1.23195 D40 0.78722 0.00000 0.00000 -0.00004 -0.00004 0.78718 D41 -1.32748 0.00000 0.00000 -0.00004 -0.00004 -1.32752 D42 0.80800 0.00000 0.00000 -0.00015 -0.00015 0.80786 D43 2.82712 0.00000 0.00000 -0.00014 -0.00014 2.82699 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.907367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.337 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5098 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,11) 1.5098 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5351 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5374 -DE/DX = 0.0 ! ! R10 R(8,9) 1.097 -DE/DX = 0.0 ! ! R11 R(8,10) 1.099 -DE/DX = 0.0 ! ! R12 R(8,14) 1.5373 -DE/DX = 0.0 ! ! R13 R(11,12) 1.102 -DE/DX = 0.0 ! ! R14 R(11,13) 1.099 -DE/DX = 0.0 ! ! R15 R(14,15) 1.099 -DE/DX = 0.0 ! ! R16 R(14,16) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4788 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.973 -DE/DX = 0.0 ! ! A3 A(3,1,14) 123.5479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.4747 -DE/DX = 0.0 ! ! A5 A(1,3,11) 123.5478 -DE/DX = 0.0 ! ! A6 A(4,3,11) 116.9772 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.7132 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.6658 -DE/DX = 0.0 ! ! A9 A(6,5,11) 110.1813 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0454 -DE/DX = 0.0 ! ! A11 A(7,5,11) 109.1586 -DE/DX = 0.0 ! ! A12 A(8,5,11) 110.9649 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.6661 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.0429 -DE/DX = 0.0 ! ! A15 A(5,8,14) 110.9637 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.7139 -DE/DX = 0.0 ! ! A17 A(9,8,14) 110.1854 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.157 -DE/DX = 0.0 ! ! A19 A(3,11,5) 112.0284 -DE/DX = 0.0 ! ! A20 A(3,11,12) 109.4307 -DE/DX = 0.0 ! ! A21 A(3,11,13) 109.694 -DE/DX = 0.0 ! ! A22 A(5,11,12) 110.0211 -DE/DX = 0.0 ! ! A23 A(5,11,13) 110.0903 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.36 -DE/DX = 0.0 ! ! A25 A(1,14,8) 112.0295 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.6952 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.4288 -DE/DX = 0.0 ! ! A28 A(8,14,15) 110.0944 -DE/DX = 0.0 ! ! A29 A(8,14,16) 110.0169 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.3596 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.1663 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 178.6136 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) 178.6077 -DE/DX = 0.0 ! ! D4 D(14,1,3,11) -1.6125 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 165.8902 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 43.3089 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -71.8153 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -13.889 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -136.4703 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 108.4055 -DE/DX = 0.0 ! ! D11 D(1,3,11,5) -13.88 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 108.4205 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) -136.4544 -DE/DX = 0.0 ! ! D14 D(4,3,11,5) 165.905 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -71.7946 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 43.3305 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 54.2254 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -62.8627 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) 176.8715 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -62.8632 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -179.9513 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 59.7829 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 176.8669 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) 59.7787 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -60.487 -DE/DX = 0.0 ! ! D26 D(6,5,11,3) 167.0517 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 45.0883 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -70.5993 -DE/DX = 0.0 ! ! D29 D(7,5,11,3) -76.0727 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 161.9639 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 46.2763 -DE/DX = 0.0 ! ! D32 D(8,5,11,3) 44.1301 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -77.8334 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 166.4791 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) 44.1389 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 166.4931 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -77.8199 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) 167.0629 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -70.5828 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 45.1041 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) -76.059 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) 46.2952 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 23.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 22:55:54 2011.