Entering Link 1 = C:\G09W\l1.exe PID= 1988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\anti2_reopt.c hk -------------------------------------- # opt 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; ----------- anti2 reopt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54383 -0.16944 -0.5275 C -0.54387 0.16954 0.52768 C 1.87017 0.45433 -0.16889 C -1.8702 -0.45422 0.16916 C 2.9562 -0.21911 0.14625 C -2.95614 0.21896 -0.14672 H 0.20981 0.19825 -1.49272 H 0.64942 -1.24636 -0.60315 H -0.2099 -0.19825 1.49287 H -0.64936 1.2465 0.60333 H 1.89029 1.53105 -0.16455 H -1.89037 -1.53095 0.16557 H 3.87298 0.27404 0.40803 H 2.97468 -1.29358 0.15288 H -3.8728 -0.27447 -0.40817 H -2.97474 1.29342 -0.15401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,7) 1.0856 estimate D2E/DX2 ! ! R4 R(1,8) 1.0847 estimate D2E/DX2 ! ! R5 R(2,4) 1.5089 estimate D2E/DX2 ! ! R6 R(2,9) 1.0855 estimate D2E/DX2 ! ! R7 R(2,10) 1.0848 estimate D2E/DX2 ! ! R8 R(3,5) 1.3162 estimate D2E/DX2 ! ! R9 R(3,11) 1.0769 estimate D2E/DX2 ! ! R10 R(4,6) 1.3161 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0734 estimate D2E/DX2 ! ! R13 R(5,14) 1.0747 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3433 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3438 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4084 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.9841 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.9633 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.7113 estimate D2E/DX2 ! ! A7 A(1,2,4) 111.3462 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.3436 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4044 estimate D2E/DX2 ! ! A10 A(4,2,9) 109.9759 estimate D2E/DX2 ! ! A11 A(4,2,10) 109.9692 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.7149 estimate D2E/DX2 ! ! A13 A(1,3,5) 124.7986 estimate D2E/DX2 ! ! A14 A(1,3,11) 115.5111 estimate D2E/DX2 ! ! A15 A(5,3,11) 119.6824 estimate D2E/DX2 ! ! A16 A(2,4,6) 124.8091 estimate D2E/DX2 ! ! A17 A(2,4,12) 115.5043 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.6786 estimate D2E/DX2 ! ! A19 A(3,5,13) 121.8746 estimate D2E/DX2 ! ! A20 A(3,5,14) 121.8191 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.306 estimate D2E/DX2 ! ! A22 A(4,6,15) 121.868 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.8234 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3083 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9977 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -58.9332 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 58.239 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 58.9294 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 179.9938 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -62.834 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -58.2409 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 62.8235 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 179.9958 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 114.6716 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -64.2911 estimate D2E/DX2 ! ! D12 D(7,1,3,5) -125.2198 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 55.8176 estimate D2E/DX2 ! ! D14 D(8,1,3,5) -6.7625 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 174.2749 estimate D2E/DX2 ! ! D16 D(1,2,4,6) -114.6303 estimate D2E/DX2 ! ! D17 D(1,2,4,12) 64.3314 estimate D2E/DX2 ! ! D18 D(9,2,4,6) 125.2649 estimate D2E/DX2 ! ! D19 D(9,2,4,12) -55.7734 estimate D2E/DX2 ! ! D20 D(10,2,4,6) 6.8045 estimate D2E/DX2 ! ! D21 D(10,2,4,12) -174.2337 estimate D2E/DX2 ! ! D22 D(1,3,5,13) -179.0906 estimate D2E/DX2 ! ! D23 D(1,3,5,14) 1.09 estimate D2E/DX2 ! ! D24 D(11,3,5,13) -0.1682 estimate D2E/DX2 ! ! D25 D(11,3,5,14) -179.9877 estimate D2E/DX2 ! ! D26 D(2,4,6,15) 179.1019 estimate D2E/DX2 ! ! D27 D(2,4,6,16) -1.0996 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 0.1805 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 179.979 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543827 -0.169443 -0.527500 2 6 0 -0.543870 0.169543 0.527678 3 6 0 1.870173 0.454325 -0.168886 4 6 0 -1.870195 -0.454224 0.169164 5 6 0 2.956203 -0.219108 0.146255 6 6 0 -2.956138 0.218964 -0.146724 7 1 0 0.209808 0.198254 -1.492724 8 1 0 0.649419 -1.246363 -0.603152 9 1 0 -0.209900 -0.198249 1.492871 10 1 0 -0.649359 1.246504 0.603333 11 1 0 1.890292 1.531048 -0.164554 12 1 0 -1.890370 -1.530949 0.165571 13 1 0 3.872976 0.274044 0.408027 14 1 0 2.974678 -1.293584 0.152881 15 1 0 -3.872804 -0.274473 -0.408165 16 1 0 -2.974737 1.293423 -0.154006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552868 0.000000 3 C 1.508934 2.528617 0.000000 4 C 2.528626 1.508892 3.863948 0.000000 5 C 2.505189 3.542181 1.316164 4.832177 0.000000 6 C 3.541978 2.505254 4.832097 1.316146 5.935783 7 H 1.085553 2.156590 2.138909 2.741170 3.225389 8 H 1.084726 2.169678 2.138028 2.751802 2.634030 9 H 2.156580 1.085544 2.741166 2.138762 3.440643 10 H 2.169650 1.084756 2.751710 2.138088 3.918803 11 H 2.199174 2.873679 1.076920 4.265436 2.072635 12 H 2.873910 2.199057 4.265542 1.076919 5.021013 13 H 3.486419 4.419702 2.092020 5.794087 1.073403 14 H 2.763267 3.829020 2.092522 4.917071 1.074655 15 H 4.419491 3.486366 5.793978 2.091903 6.851699 16 H 3.828808 2.763496 4.917058 2.092539 6.128129 6 7 8 9 10 6 C 0.000000 7 H 3.440255 0.000000 8 H 3.918616 1.752574 0.000000 9 H 3.225548 3.040912 2.496054 0.000000 10 H 2.634322 2.496086 3.058890 1.752630 0.000000 11 H 5.020933 2.522777 3.073459 3.185646 2.668416 12 H 2.072579 3.186036 2.668792 2.522259 3.073432 13 H 6.851830 4.127638 3.704785 4.250862 4.629830 14 H 6.127980 3.546562 2.445536 3.624482 4.448437 15 H 1.073363 4.250583 4.629588 4.127543 3.705010 16 H 1.074644 3.623933 4.448230 3.547057 2.446048 11 12 13 14 15 11 H 0.000000 12 H 4.876291 0.000000 13 H 2.416390 6.044248 0.000000 14 H 3.042237 4.870851 1.824690 0.000000 15 H 6.044215 2.416184 7.807953 6.945600 0.000000 16 H 4.870841 3.042212 6.945947 6.494792 1.824670 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 0.543827 -0.169443 -0.527500 2 6 0 -0.543870 0.169543 0.527678 3 6 0 1.870173 0.454325 -0.168886 4 6 0 -1.870195 -0.454224 0.169164 5 6 0 2.956203 -0.219108 0.146255 6 6 0 -2.956138 0.218964 -0.146724 7 1 0 0.209808 0.198254 -1.492724 8 1 0 0.649419 -1.246363 -0.603152 9 1 0 -0.209900 -0.198249 1.492871 10 1 0 -0.649359 1.246504 0.603333 11 1 0 1.890292 1.531048 -0.164554 12 1 0 -1.890370 -1.530949 0.165571 13 1 0 3.872976 0.274044 0.408027 14 1 0 2.974678 -1.293584 0.152881 15 1 0 -3.872804 -0.274473 -0.408165 16 1 0 -2.974737 1.293423 -0.154006 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9021518 1.3639532 1.3467367 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.0964145245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546660 A.U. after 13 cycles Convg = 0.2497D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38037 -0.35150 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11819 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16312 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24097 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54913 0.58118 0.60412 0.60609 Alpha virt. eigenvalues -- 0.65289 0.67154 0.68470 0.69643 0.70102 Alpha virt. eigenvalues -- 0.75211 0.76900 0.79557 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88793 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94561 0.96765 0.97903 1.00198 1.11371 Alpha virt. eigenvalues -- 1.18440 1.19748 1.31238 1.32493 1.34806 Alpha virt. eigenvalues -- 1.37440 1.47138 1.49151 1.60030 1.61913 Alpha virt. eigenvalues -- 1.68264 1.71869 1.75975 1.84555 1.91064 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00603 2.00712 2.02948 Alpha virt. eigenvalues -- 2.10830 2.14554 2.21388 2.25220 2.26404 Alpha virt. eigenvalues -- 2.37026 2.38055 2.43402 2.47891 2.51591 Alpha virt. eigenvalues -- 2.61160 2.64070 2.79172 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94864 4.11923 4.14381 4.19008 4.33370 Alpha virt. eigenvalues -- 4.40024 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051652 0.355118 0.389209 -0.043184 -0.032571 -0.002438 2 C 0.355118 5.051642 -0.043180 0.389221 -0.002434 -0.032581 3 C 0.389209 -0.043180 4.758333 0.004245 0.696085 -0.000024 4 C -0.043184 0.389221 0.004245 4.758317 -0.000024 0.696106 5 C -0.032571 -0.002434 0.696085 -0.000024 4.993783 -0.000002 6 C -0.002438 -0.032581 -0.000024 0.696106 -0.000002 4.993744 7 H 0.364675 -0.043129 -0.031311 0.000364 0.001487 0.002033 8 H 0.369322 -0.038297 -0.037340 -0.002158 -0.007222 0.000078 9 H -0.043128 0.364676 0.000367 -0.031314 0.002030 0.001493 10 H -0.038304 0.369323 -0.002163 -0.037333 0.000078 -0.007222 11 H -0.057379 -0.001888 0.368941 0.000007 -0.049095 0.000001 12 H -0.001886 -0.057382 0.000007 0.368941 0.000001 -0.049095 13 H 0.005338 -0.000113 -0.024945 0.000002 0.366701 0.000000 14 H -0.013617 0.000234 -0.035488 -0.000013 0.370516 0.000000 15 H -0.000113 0.005339 0.000002 -0.024941 0.000000 0.366703 16 H 0.000233 -0.013610 -0.000013 -0.035492 0.000000 0.370520 7 8 9 10 11 12 1 C 0.364675 0.369322 -0.043128 -0.038304 -0.057379 -0.001886 2 C -0.043129 -0.038297 0.364676 0.369323 -0.001888 -0.057382 3 C -0.031311 -0.037340 0.000367 -0.002163 0.368941 0.000007 4 C 0.000364 -0.002158 -0.031314 -0.037333 0.000007 0.368941 5 C 0.001487 -0.007222 0.002030 0.000078 -0.049095 0.000001 6 C 0.002033 0.000078 0.001493 -0.007222 0.000001 -0.049095 7 H 0.592115 -0.035787 0.006383 -0.004713 -0.002376 -0.000183 8 H -0.035787 0.594858 -0.004714 0.005537 0.005549 0.003950 9 H 0.006383 -0.004714 0.592123 -0.035784 -0.000183 -0.002383 10 H -0.004713 0.005537 -0.035784 0.594862 0.003952 0.005550 11 H -0.002376 0.005549 -0.000183 0.003952 0.610564 0.000006 12 H -0.000183 0.003950 -0.002383 0.005550 0.000006 0.610583 13 H -0.000224 0.000047 -0.000066 0.000005 -0.008981 0.000000 14 H 0.000174 0.007244 0.000101 0.000025 0.006651 0.000000 15 H -0.000066 0.000005 -0.000224 0.000047 0.000000 -0.008986 16 H 0.000101 0.000025 0.000174 0.007239 0.000000 0.006652 13 14 15 16 1 C 0.005338 -0.013617 -0.000113 0.000233 2 C -0.000113 0.000234 0.005339 -0.013610 3 C -0.024945 -0.035488 0.000002 -0.000013 4 C 0.000002 -0.000013 -0.024941 -0.035492 5 C 0.366701 0.370516 0.000000 0.000000 6 C 0.000000 0.000000 0.366703 0.370520 7 H -0.000224 0.000174 -0.000066 0.000101 8 H 0.000047 0.007244 0.000005 0.000025 9 H -0.000066 0.000101 -0.000224 0.000174 10 H 0.000005 0.000025 0.000047 0.007239 11 H -0.008981 0.006651 0.000000 0.000000 12 H 0.000000 0.000000 -0.008986 0.006652 13 H 0.570549 -0.045750 0.000000 0.000000 14 H -0.045750 0.575953 0.000000 0.000000 15 H 0.000000 0.000000 0.570548 -0.045751 16 H 0.000000 0.000000 -0.045751 0.575952 Mulliken atomic charges: 1 1 C -0.302927 2 C -0.302937 3 C -0.042727 4 C -0.042744 5 C -0.339331 6 C -0.339315 7 H 0.150458 8 H 0.138903 9 H 0.150452 10 H 0.138899 11 H 0.124231 12 H 0.124227 13 H 0.137436 14 H 0.133970 15 H 0.137436 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013566 2 C -0.013587 3 C 0.081505 4 C 0.081483 5 C -0.067924 6 C -0.067910 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4336 YY= -35.6267 ZZ= -40.3328 XY= 0.1190 XZ= 1.2073 YZ= -0.2597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5043 ZZ= -2.2018 XY= 0.1190 XZ= 1.2073 YZ= -0.2597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0004 ZZZ= 0.0010 XYY= -0.0004 XXY= -0.0024 XXZ= 0.0008 XZZ= -0.0009 YZZ= -0.0002 YYZ= 0.0004 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8693 YYYY= -98.7782 ZZZZ= -86.3507 XXXY= 6.2841 XXXZ= 27.8290 YYYX= -0.9390 YYYZ= -0.2267 ZZZX= -0.0986 ZZZY= -1.1441 XXYY= -182.6268 XXZZ= -209.6455 YYZZ= -33.1662 XXYZ= 1.1741 YYXZ= 0.2568 ZZXY= 0.1619 N-N= 2.130964145245D+02 E-N=-9.683933451788D+02 KE= 2.325011937395D+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 0.003611926 0.008529551 0.012536478 2 6 -0.003603489 -0.008501119 -0.012535055 3 6 -0.019004081 -0.001605868 -0.007192754 4 6 0.019013042 0.001579851 0.007189034 5 6 0.010355562 -0.004729605 0.002948178 6 6 -0.010351294 0.004743573 -0.002931341 7 1 -0.002838600 0.002131288 -0.007751809 8 1 0.000985964 -0.008136325 -0.001379685 9 1 0.002846255 -0.002122234 0.007759234 10 1 -0.000989117 0.008115370 0.001380590 11 1 0.000416870 0.010248336 0.000325841 12 1 -0.000420097 -0.010251617 -0.000322283 13 1 0.008647988 0.004418953 0.002528471 14 1 0.000126904 -0.010011548 -0.000029467 15 1 -0.008673713 -0.004427861 -0.002543624 16 1 -0.000124121 0.010019256 0.000018190 ------------------------------------------------------------------- Cartesian Forces: Max 0.019013042 RMS 0.007201998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022397139 RMS 0.005333568 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27409 0.31458 0.31462 Eigenvalues --- 0.35332 0.35333 0.35426 0.35429 0.36369 Eigenvalues --- 0.36369 0.36648 0.36649 0.36803 0.36808 Eigenvalues --- 0.62897 0.629021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26855629D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358027 RMS(Int)= 0.00008685 Iteration 2 RMS(Cart)= 0.00008954 RMS(Int)= 0.00001715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93450 0.00007 0.00000 0.00024 0.00024 2.93473 R2 2.85147 -0.00055 0.00000 -0.00172 -0.00172 2.84975 R3 2.05140 0.00849 0.00000 0.02374 0.02374 2.07513 R4 2.04983 0.00827 0.00000 0.02306 0.02306 2.07290 R5 2.85139 -0.00053 0.00000 -0.00166 -0.00166 2.84974 R6 2.05138 0.00849 0.00000 0.02375 0.02375 2.07513 R7 2.04989 0.00825 0.00000 0.02301 0.02301 2.07290 R8 2.48719 0.02237 0.00000 0.03533 0.03533 2.52252 R9 2.03508 0.01026 0.00000 0.02787 0.02787 2.06296 R10 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R11 2.03508 0.01026 0.00000 0.02788 0.02788 2.06296 R12 2.02844 0.01003 0.00000 0.02695 0.02695 2.05539 R13 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 R14 2.02836 0.01006 0.00000 0.02703 0.02703 2.05539 R15 2.03078 0.01002 0.00000 0.02702 0.02702 2.05781 A1 1.94331 0.00306 0.00000 0.01638 0.01634 1.95965 A2 1.89096 -0.00107 0.00000 -0.00500 -0.00501 1.88594 A3 1.90954 -0.00026 0.00000 0.00226 0.00223 1.91177 A4 1.91958 -0.00057 0.00000 -0.00072 -0.00072 1.91886 A5 1.91922 -0.00120 0.00000 -0.00424 -0.00431 1.91492 A6 1.87992 -0.00006 0.00000 -0.00953 -0.00955 1.87037 A7 1.94336 0.00305 0.00000 0.01634 0.01631 1.95966 A8 1.89095 -0.00107 0.00000 -0.00499 -0.00501 1.88595 A9 1.90947 -0.00025 0.00000 0.00229 0.00227 1.91174 A10 1.91944 -0.00056 0.00000 -0.00061 -0.00061 1.91883 A11 1.91932 -0.00120 0.00000 -0.00430 -0.00437 1.91496 A12 1.87998 -0.00006 0.00000 -0.00958 -0.00960 1.87038 A13 2.17815 0.00159 0.00000 0.00710 0.00710 2.18525 A14 2.01605 -0.00050 0.00000 -0.00176 -0.00176 2.01429 A15 2.08885 -0.00110 0.00000 -0.00539 -0.00539 2.08346 A16 2.17833 0.00157 0.00000 0.00699 0.00698 2.18531 A17 2.01593 -0.00048 0.00000 -0.00168 -0.00168 2.01425 A18 2.08879 -0.00109 0.00000 -0.00535 -0.00536 2.08343 A19 2.12711 0.00034 0.00000 0.00205 0.00205 2.12916 A20 2.12615 -0.00024 0.00000 -0.00145 -0.00145 2.12470 A21 2.02992 -0.00010 0.00000 -0.00060 -0.00060 2.02932 A22 2.12700 0.00035 0.00000 0.00213 0.00213 2.12913 A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A24 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02933 D1 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D2 -1.02858 0.00050 0.00000 0.00612 0.00609 -1.02249 D3 1.01646 -0.00033 0.00000 -0.00690 -0.00694 1.00953 D4 1.02851 -0.00050 0.00000 -0.00606 -0.00604 1.02247 D5 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157 D6 -1.09666 -0.00082 0.00000 -0.01293 -0.01294 -1.10960 D7 -1.01650 0.00032 0.00000 0.00691 0.00695 -1.00954 D8 1.09648 0.00083 0.00000 0.01306 0.01308 1.10955 D9 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D10 2.00140 0.00029 0.00000 0.01139 0.01137 2.01277 D11 -1.12209 0.00036 0.00000 0.01452 0.01451 -1.10759 D12 -2.18550 0.00055 0.00000 0.01525 0.01525 -2.17025 D13 0.97420 0.00062 0.00000 0.01838 0.01838 0.99258 D14 -0.11803 -0.00060 0.00000 0.00053 0.00054 -0.11748 D15 3.04167 -0.00053 0.00000 0.00366 0.00368 3.04535 D16 -2.00068 -0.00029 0.00000 -0.01151 -0.01149 -2.01217 D17 1.12280 -0.00036 0.00000 -0.01469 -0.01467 1.10812 D18 2.18628 -0.00055 0.00000 -0.01542 -0.01543 2.17086 D19 -0.97343 -0.00062 0.00000 -0.01860 -0.01861 -0.99203 D20 0.11876 0.00060 0.00000 -0.00068 -0.00069 0.11808 D21 -3.04095 0.00053 0.00000 -0.00385 -0.00386 -3.04482 D22 -3.12572 0.00009 0.00000 0.00307 0.00307 -3.12265 D23 0.01902 0.00010 0.00000 0.00335 0.00335 0.02237 D24 -0.00294 0.00002 0.00000 -0.00013 -0.00013 -0.00307 D25 -3.14138 0.00003 0.00000 0.00014 0.00014 -3.14123 D26 3.12592 -0.00009 0.00000 -0.00334 -0.00334 3.12258 D27 -0.01919 -0.00009 0.00000 -0.00323 -0.00323 -0.02242 D28 0.00315 -0.00003 0.00000 -0.00008 -0.00008 0.00307 D29 3.14123 -0.00003 0.00000 0.00003 0.00003 3.14125 Item Value Threshold Converged? Maximum Force 0.022397 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078281 0.001800 NO RMS Displacement 0.023545 0.001200 NO Predicted change in Energy=-2.161244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551203 -0.168736 -0.520093 2 6 0 -0.551256 0.168750 0.520330 3 6 0 1.879352 0.452516 -0.167674 4 6 0 -1.879403 -0.452502 0.167935 5 6 0 2.986621 -0.224159 0.145246 6 6 0 -2.986548 0.224083 -0.145620 7 1 0 0.216297 0.194414 -1.500814 8 1 0 0.660955 -1.257362 -0.598210 9 1 0 -0.216364 -0.194419 1.501047 10 1 0 -0.660964 1.257382 0.598440 11 1 0 1.898192 1.543983 -0.158287 12 1 0 -1.898337 -1.543976 0.159080 13 1 0 3.914357 0.278888 0.408428 14 1 0 3.011105 -1.312825 0.147864 15 1 0 -3.914228 -0.279072 -0.408793 16 1 0 -3.010980 1.312748 -0.148812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552994 0.000000 3 C 1.508023 2.541993 0.000000 4 C 2.541997 1.508016 3.880713 0.000000 5 C 2.525274 3.579335 1.334860 4.871432 0.000000 6 C 3.579137 2.525312 4.871309 1.334861 5.997022 7 H 1.098114 2.162133 2.147005 2.755936 3.249525 8 H 1.096929 2.180455 2.143253 2.772760 2.651218 9 H 2.162135 1.098112 2.755936 2.146973 3.478246 10 H 2.180431 1.096931 2.772715 2.143276 3.962982 11 H 2.208776 2.889911 1.091670 4.285160 2.098365 12 H 2.890122 2.208746 4.285287 1.091674 5.060131 13 H 3.517574 4.468372 2.122095 5.844692 1.087665 14 H 2.793962 3.876107 2.120579 4.965645 1.088944 15 H 4.468180 3.517584 5.844564 2.122076 6.923272 16 H 3.875795 2.794051 4.965451 2.120590 6.198368 6 7 8 9 10 6 C 0.000000 7 H 3.477880 0.000000 8 H 3.962802 1.766371 0.000000 9 H 3.249704 3.057705 2.511259 0.000000 10 H 2.651353 2.511247 3.082755 1.766379 0.000000 11 H 5.059939 2.540175 3.093836 3.201059 2.684037 12 H 2.098351 3.201395 2.684328 2.539924 3.093822 13 H 6.923328 4.162690 3.736042 4.298918 4.682640 14 H 6.198392 3.577829 2.466354 3.674030 4.504783 15 H 1.087665 4.298597 4.682439 4.162794 3.736166 16 H 1.088944 3.673404 4.504501 3.578193 2.466582 11 12 13 14 15 11 H 0.000000 12 H 4.904064 0.000000 13 H 2.446743 6.096919 0.000000 14 H 3.081177 4.914893 1.848596 0.000000 15 H 6.096763 2.446687 7.890875 7.024154 0.000000 16 H 4.914624 3.081175 7.024220 6.576257 1.848605 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 0.551441 -0.169593 -0.519576 2 6 0 -0.551488 0.169630 0.519783 3 6 0 1.878437 0.455568 -0.169732 4 6 0 -1.878481 -0.455530 0.169963 5 6 0 2.987083 -0.217766 0.145510 6 6 0 -2.987003 0.217711 -0.145914 7 1 0 0.215650 0.189229 -1.501587 8 1 0 0.663308 -1.258287 -0.593639 9 1 0 -0.215711 -0.189210 1.501790 10 1 0 -0.663310 1.258330 0.593839 11 1 0 1.895145 1.547098 -0.164434 12 1 0 -1.895284 -1.547065 0.165197 13 1 0 3.913881 0.288075 0.406635 14 1 0 3.013695 -1.306364 0.152198 15 1 0 -3.913745 -0.288237 -0.407029 16 1 0 -3.013563 1.306307 -0.153175 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8615112 1.3409034 1.3227987 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.4202713119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612161 A.U. after 11 cycles Convg = 0.1793D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001037786 0.001722502 0.002971342 2 6 -0.001036323 -0.001719314 -0.002968505 3 6 -0.000951738 -0.001792714 -0.000354716 4 6 0.000950517 0.001782562 0.000349242 5 6 -0.000544939 0.000958183 -0.000242916 6 6 0.000547944 -0.000957788 0.000245124 7 1 0.000044317 -0.000275489 -0.000767184 8 1 -0.000188241 -0.000443051 -0.000375048 9 1 -0.000043344 0.000278397 0.000768095 10 1 0.000185690 0.000442273 0.000374236 11 1 0.000667389 -0.000002382 0.000373082 12 1 -0.000667912 0.000004115 -0.000374330 13 1 -0.000531353 0.000034964 -0.000320956 14 1 -0.000348153 0.000288023 -0.000043913 15 1 0.000530371 -0.000032502 0.000321260 16 1 0.000347988 -0.000287777 0.000045189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971342 RMS 0.000925883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001972855 RMS 0.000581482 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3645D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22005 0.27314 0.30856 0.31460 Eigenvalues --- 0.34863 0.35332 0.35394 0.35428 0.36369 Eigenvalues --- 0.36373 0.36649 0.36699 0.36806 0.37730 Eigenvalues --- 0.62899 0.670991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.84431729D-05 EMin= 2.30000002D-03 Quartic linear search produced a step of -0.01812. Iteration 1 RMS(Cart)= 0.00880439 RMS(Int)= 0.00003376 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93473 -0.00153 0.00000 -0.00546 -0.00547 2.92927 R2 2.84975 -0.00185 0.00003 -0.00584 -0.00580 2.84395 R3 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07723 R4 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R5 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R9 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R10 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R11 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R12 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R13 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R15 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 A1 1.95965 0.00036 -0.00030 0.00339 0.00309 1.96274 A2 1.88594 0.00012 0.00009 0.00118 0.00127 1.88721 A3 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91206 A4 1.91886 -0.00021 0.00001 -0.00114 -0.00113 1.91773 A5 1.91492 0.00003 0.00008 0.00121 0.00128 1.91620 A6 1.87037 -0.00024 0.00017 -0.00540 -0.00523 1.86514 A7 1.95966 0.00036 -0.00030 0.00338 0.00308 1.96274 A8 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A9 1.91174 -0.00009 -0.00004 0.00036 0.00031 1.91205 A10 1.91883 -0.00021 0.00001 -0.00111 -0.00110 1.91773 A11 1.91496 0.00003 0.00008 0.00118 0.00126 1.91621 A12 1.87038 -0.00024 0.00017 -0.00541 -0.00523 1.86515 A13 2.18525 0.00000 -0.00013 0.00030 0.00017 2.18541 A14 2.01429 0.00077 0.00003 0.00465 0.00468 2.01897 A15 2.08346 -0.00077 0.00010 -0.00489 -0.00479 2.07867 A16 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A17 2.01425 0.00077 0.00003 0.00468 0.00471 2.01896 A18 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A19 2.12916 -0.00019 -0.00004 -0.00108 -0.00112 2.12805 A20 2.12470 -0.00026 0.00003 -0.00163 -0.00160 2.12310 A21 2.02932 0.00044 0.00001 0.00270 0.00271 2.03202 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D2 -1.02249 0.00005 -0.00011 0.00156 0.00146 -1.02103 D3 1.00953 -0.00022 0.00013 -0.00403 -0.00390 1.00563 D4 1.02247 -0.00005 0.00011 -0.00150 -0.00139 1.02108 D5 3.14157 0.00000 0.00000 0.00005 0.00004 -3.14157 D6 -1.10960 -0.00027 0.00023 -0.00554 -0.00531 -1.11491 D7 -1.00954 0.00022 -0.00013 0.00409 0.00397 -1.00558 D8 1.10955 0.00027 -0.00024 0.00564 0.00541 1.11496 D9 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D10 2.01277 0.00010 -0.00021 0.01740 0.01720 2.02997 D11 -1.10759 0.00004 -0.00026 0.01425 0.01399 -1.09360 D12 -2.17025 0.00035 -0.00028 0.02035 0.02007 -2.15017 D13 0.99258 0.00030 -0.00033 0.01720 0.01686 1.00944 D14 -0.11748 -0.00006 -0.00001 0.01381 0.01380 -0.10368 D15 3.04535 -0.00011 -0.00007 0.01066 0.01059 3.05593 D16 -2.01217 -0.00010 0.00021 -0.01760 -0.01740 -2.02957 D17 1.10812 -0.00005 0.00027 -0.01442 -0.01415 1.09397 D18 2.17086 -0.00035 0.00028 -0.02056 -0.02029 2.15057 D19 -0.99203 -0.00030 0.00034 -0.01738 -0.01704 -1.00907 D20 0.11808 0.00005 0.00001 -0.01402 -0.01401 0.10407 D21 -3.04482 0.00011 0.00007 -0.01083 -0.01076 -3.05557 D22 -3.12265 -0.00017 -0.00006 -0.00587 -0.00592 -3.12857 D23 0.02237 -0.00008 -0.00006 -0.00304 -0.00309 0.01928 D24 -0.00307 -0.00010 0.00000 -0.00250 -0.00250 -0.00557 D25 -3.14123 -0.00001 0.00000 0.00034 0.00033 -3.14091 D26 3.12258 0.00017 0.00006 0.00589 0.00595 3.12853 D27 -0.02242 0.00008 0.00006 0.00303 0.00309 -0.01933 D28 0.00307 0.00010 0.00000 0.00248 0.00249 0.00556 D29 3.14125 0.00001 0.00000 -0.00038 -0.00037 3.14088 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025530 0.001800 NO RMS Displacement 0.008805 0.001200 NO Predicted change in Energy=-5.078232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553852 -0.171135 -0.514349 2 6 0 -0.553894 0.171142 0.514512 3 6 0 1.878186 0.450515 -0.161401 4 6 0 -1.878215 -0.450540 0.161580 5 6 0 2.987705 -0.224055 0.142646 6 6 0 -2.987646 0.223980 -0.142903 7 1 0 0.225454 0.184058 -1.501404 8 1 0 0.662733 -1.261060 -0.588097 9 1 0 -0.225492 -0.184027 1.501573 10 1 0 -0.662778 1.261068 0.588229 11 1 0 1.899094 1.542179 -0.145014 12 1 0 -1.899186 -1.542209 0.145571 13 1 0 3.914945 0.281088 0.401722 14 1 0 3.013609 -1.312552 0.138730 15 1 0 -3.914858 -0.281219 -0.401974 16 1 0 -3.013507 1.312480 -0.139354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550100 0.000000 3 C 1.504952 2.539669 0.000000 4 C 2.539665 1.504950 3.876437 0.000000 5 C 2.521524 3.582930 1.333613 4.871225 0.000000 6 C 3.582778 2.521534 4.871137 1.333613 5.998924 7 H 1.099220 2.161358 2.144325 2.755658 3.240292 8 H 1.097830 2.178791 2.142168 2.770446 2.648558 9 H 2.161362 1.099219 2.755647 2.144319 3.488971 10 H 2.178779 1.097830 2.770458 2.142176 3.966127 11 H 2.209418 2.886497 1.091987 4.281704 2.094613 12 H 2.886648 2.209412 4.281790 1.091988 5.061546 13 H 3.512924 4.471614 2.119953 5.844112 1.087228 14 H 2.789220 3.881963 2.118413 4.967245 1.088813 15 H 4.471478 3.512927 5.844028 2.119948 6.924251 16 H 3.881725 2.789245 4.967104 2.118416 6.201210 6 7 8 9 10 6 C 0.000000 7 H 3.488714 0.000000 8 H 3.965956 1.764570 0.000000 9 H 3.240411 3.058874 2.513099 0.000000 10 H 2.648607 2.513061 3.082508 1.764573 0.000000 11 H 5.061411 2.546637 3.095652 3.194511 2.679525 12 H 2.094608 3.194780 2.679691 2.546498 3.095645 13 H 6.924279 4.152548 3.732941 4.309202 4.685157 14 H 6.201234 3.564224 2.461208 3.690892 4.510143 15 H 1.087228 4.308992 4.684983 4.152633 3.732985 16 H 1.088813 3.690445 4.509902 3.564435 2.461289 11 12 13 14 15 11 H 0.000000 12 H 4.901512 0.000000 13 H 2.439862 6.098701 0.000000 14 H 3.077685 4.918165 1.849666 0.000000 15 H 6.098593 2.439843 7.891003 7.025643 0.000000 16 H 4.917971 3.077684 7.025666 6.579836 1.849669 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 0.554160 -0.182783 -0.509998 2 6 0 -0.554200 0.182826 0.510138 3 6 0 1.877103 0.450673 -0.173196 4 6 0 -1.877129 -0.450661 0.173353 5 6 0 2.988246 -0.213409 0.147553 6 6 0 -2.988184 0.213360 -0.147830 7 1 0 0.224760 0.146568 -1.505643 8 1 0 0.665569 -1.273968 -0.556184 9 1 0 -0.224797 -0.146502 1.505789 10 1 0 -0.665611 1.274012 0.556294 11 1 0 1.895469 1.542448 -0.184426 12 1 0 -1.895559 -1.542432 0.184961 13 1 0 3.914351 0.300280 0.393553 14 1 0 3.016686 -1.301594 0.171160 15 1 0 -3.914261 -0.300384 -0.393824 16 1 0 -3.016582 1.301538 -0.171804 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0020628 1.3411477 1.3222919 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.5720634307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681189 A.U. after 10 cycles Convg = 0.5120D-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 0.000111501 0.000548131 0.000960665 2 6 -0.000110619 -0.000547611 -0.000959693 3 6 -0.000284554 -0.000295330 -0.000190846 4 6 0.000283723 0.000292305 0.000190065 5 6 0.000276997 0.000056723 -0.000120252 6 6 -0.000276746 -0.000056702 0.000122253 7 1 0.000045680 -0.000187518 -0.000189835 8 1 -0.000017249 0.000017894 -0.000094540 9 1 -0.000045744 0.000188279 0.000190238 10 1 0.000016437 -0.000017854 0.000094013 11 1 0.000115853 -0.000135356 0.000178920 12 1 -0.000115367 0.000136152 -0.000180693 13 1 -0.000232125 -0.000048710 -0.000102768 14 1 -0.000071221 0.000190502 0.000046913 15 1 0.000232054 0.000049717 0.000102937 16 1 0.000071379 -0.000190622 -0.000047375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960665 RMS 0.000273097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000409313 RMS 0.000141406 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.90D-05 DEPred=-5.08D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.6584D-01 1.7781D-01 Trust test= 1.36D+00 RLast= 5.93D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00471 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04987 0.05406 0.09170 0.09291 Eigenvalues --- 0.12813 0.12885 0.15546 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21282 0.21948 Eigenvalues --- 0.22000 0.22034 0.27155 0.31460 0.31913 Eigenvalues --- 0.35072 0.35332 0.35427 0.35489 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37335 Eigenvalues --- 0.62899 0.681731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73107221D-06. DIIS coeffs: 1.50760 -0.50760 Iteration 1 RMS(Cart)= 0.01157972 RMS(Int)= 0.00004761 Iteration 2 RMS(Cart)= 0.00006714 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92927 -0.00041 -0.00278 -0.00034 -0.00312 2.92615 R2 2.84395 -0.00031 -0.00295 0.00054 -0.00240 2.84155 R3 2.07723 0.00010 0.00106 -0.00005 0.00101 2.07824 R4 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R5 2.84394 -0.00031 -0.00294 0.00055 -0.00240 2.84155 R6 2.07722 0.00010 0.00106 -0.00005 0.00102 2.07824 R7 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R8 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R9 2.06356 -0.00013 0.00030 -0.00043 -0.00012 2.06343 R10 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R11 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R12 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R13 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 1.96274 0.00034 0.00157 0.00218 0.00375 1.96649 A2 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A3 1.91206 -0.00003 0.00015 0.00042 0.00056 1.91263 A4 1.91773 -0.00010 -0.00057 -0.00008 -0.00066 1.91707 A5 1.91620 -0.00012 0.00065 -0.00112 -0.00047 1.91573 A6 1.86514 -0.00006 -0.00265 -0.00138 -0.00404 1.86111 A7 1.96274 0.00033 0.00156 0.00218 0.00374 1.96648 A8 1.88722 -0.00004 0.00064 -0.00019 0.00046 1.88767 A9 1.91205 -0.00003 0.00016 0.00043 0.00058 1.91263 A10 1.91773 -0.00010 -0.00056 -0.00009 -0.00065 1.91708 A11 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A12 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 A13 2.18541 0.00015 0.00008 0.00106 0.00115 2.18656 A14 2.01897 0.00009 0.00237 -0.00059 0.00179 2.02075 A15 2.07867 -0.00024 -0.00243 -0.00047 -0.00291 2.07577 A16 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A17 2.01896 0.00009 0.00239 -0.00058 0.00180 2.02076 A18 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A19 2.12805 -0.00006 -0.00057 -0.00020 -0.00076 2.12728 A20 2.12310 -0.00002 -0.00081 0.00036 -0.00046 2.12264 A21 2.03202 0.00009 0.00137 -0.00015 0.00123 2.03325 A22 2.12804 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A23 2.12310 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A24 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 D1 -3.14157 0.00000 0.00001 -0.00003 -0.00002 -3.14159 D2 -1.02103 0.00006 0.00074 0.00112 0.00186 -1.01917 D3 1.00563 -0.00006 -0.00198 -0.00040 -0.00238 1.00325 D4 1.02108 -0.00006 -0.00071 -0.00119 -0.00190 1.01918 D5 -3.14157 0.00000 0.00002 -0.00004 -0.00001 -3.14158 D6 -1.11491 -0.00011 -0.00270 -0.00155 -0.00425 -1.11917 D7 -1.00558 0.00006 0.00201 0.00033 0.00234 -1.00323 D8 1.11496 0.00011 0.00274 0.00148 0.00423 1.11919 D9 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14158 D10 2.02997 0.00009 0.00873 0.01289 0.02162 2.05159 D11 -1.09360 0.00007 0.00710 0.01266 0.01976 -1.07384 D12 -2.15017 0.00019 0.01019 0.01404 0.02424 -2.12594 D13 1.00944 0.00017 0.00856 0.01381 0.02237 1.03181 D14 -0.10368 -0.00002 0.00701 0.01165 0.01866 -0.08502 D15 3.05593 -0.00004 0.00537 0.01142 0.01679 3.07273 D16 -2.02957 -0.00009 -0.00883 -0.01301 -0.02184 -2.05141 D17 1.09397 -0.00007 -0.00718 -0.01279 -0.01997 1.07400 D18 2.15057 -0.00019 -0.01030 -0.01416 -0.02446 2.12612 D19 -1.00907 -0.00018 -0.00865 -0.01394 -0.02259 -1.03166 D20 0.10407 0.00002 -0.00711 -0.01176 -0.01888 0.08519 D21 -3.05557 0.00003 -0.00546 -0.01155 -0.01701 -3.07258 D22 -3.12857 -0.00004 -0.00301 0.00011 -0.00290 -3.13147 D23 0.01928 -0.00006 -0.00157 -0.00223 -0.00380 0.01548 D24 -0.00557 -0.00002 -0.00127 0.00034 -0.00093 -0.00650 D25 -3.14091 -0.00005 0.00017 -0.00199 -0.00183 3.14045 D26 3.12853 0.00004 0.00302 -0.00011 0.00290 3.13143 D27 -0.01933 0.00006 0.00157 0.00225 0.00382 -0.01551 D28 0.00556 0.00002 0.00126 -0.00033 0.00093 0.00649 D29 3.14088 0.00005 -0.00019 0.00203 0.00185 -3.14046 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031996 0.001800 NO RMS Displacement 0.011572 0.001200 NO Predicted change in Energy=-1.681736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557392 -0.174746 -0.508083 2 6 0 -0.557417 0.174709 0.508176 3 6 0 1.879809 0.447564 -0.154527 4 6 0 -1.879828 -0.447609 0.154610 5 6 0 2.993576 -0.224618 0.138277 6 6 0 -2.993537 0.224582 -0.138393 7 1 0 0.236036 0.170657 -1.501507 8 1 0 0.666212 -1.265397 -0.574525 9 1 0 -0.236062 -0.170684 1.501604 10 1 0 -0.666245 1.265360 0.574606 11 1 0 1.899213 1.539001 -0.128408 12 1 0 -1.899273 -1.539047 0.128639 13 1 0 3.919446 0.282900 0.395779 14 1 0 3.023156 -1.312691 0.126761 15 1 0 -3.919405 -0.282926 -0.395922 16 1 0 -3.023069 1.312658 -0.127020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548451 0.000000 3 C 1.503681 2.540412 0.000000 4 C 2.540405 1.503682 3.877082 0.000000 5 C 2.520964 3.592469 1.333432 4.878530 0.000000 6 C 3.592386 2.520957 4.878472 1.333432 6.010312 7 H 1.099757 2.160651 2.143134 2.757146 3.232516 8 H 1.098078 2.177939 2.140899 2.771775 2.647249 9 H 2.160654 1.099756 2.757156 2.143139 3.506013 10 H 2.177937 1.098078 2.771790 2.140897 3.975514 11 H 2.209426 2.881242 1.091922 4.278769 2.092631 12 H 2.881308 2.209432 4.278816 1.091921 5.066339 13 H 3.511383 4.479580 2.118978 5.850075 1.086792 14 H 2.788895 3.895938 2.117749 4.978794 1.088535 15 H 4.479509 3.511381 5.850023 2.118982 6.933836 16 H 3.895803 2.788879 4.978690 2.117748 6.215595 6 7 8 9 10 6 C 0.000000 7 H 3.505871 0.000000 8 H 3.975427 1.762555 0.000000 9 H 3.232568 3.059096 2.514519 0.000000 10 H 2.647239 2.514504 3.082317 1.762557 0.000000 11 H 5.066241 2.554197 3.095796 3.184236 2.674076 12 H 2.092632 3.184339 2.674143 2.554158 3.095795 13 H 6.933836 4.144852 3.731252 4.323983 4.693162 14 H 6.215634 3.552410 2.459516 3.717106 4.523117 15 H 1.086792 4.323858 4.693084 4.144903 3.731242 16 H 1.088535 3.716874 4.522989 3.552482 2.459499 11 12 13 14 15 11 H 0.000000 12 H 4.895809 0.000000 13 H 2.435960 6.103142 0.000000 14 H 3.075793 4.927631 1.849761 0.000000 15 H 6.103056 2.435968 7.899021 7.037952 0.000000 16 H 4.927484 3.075793 7.037914 6.596491 1.849761 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 -0.557966 0.198772 -0.498534 2 6 0 0.557989 -0.198777 0.498611 3 6 0 -1.878393 -0.445010 -0.177482 4 6 0 1.878411 0.445014 0.177549 5 6 0 -2.994264 0.207765 0.149253 6 6 0 2.994225 -0.207761 -0.149385 7 1 0 -0.235567 -0.094258 -1.508316 8 1 0 -0.670235 1.291045 -0.509016 9 1 0 0.235592 0.094243 1.508395 10 1 0 0.670267 -1.291049 0.509081 11 1 0 -1.894347 -1.536407 -0.207326 12 1 0 1.894407 1.536405 0.207541 13 1 0 -3.918514 -0.315202 0.380305 14 1 0 -3.027282 1.294900 0.193502 15 1 0 3.918473 0.315198 -0.380465 16 1 0 3.027195 -1.294891 -0.193777 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1685958 1.3376229 1.3179306 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.5519399417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703502 A.U. after 14 cycles Convg = 0.2288D-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 -0.000340668 -0.000227988 -0.000260680 2 6 0.000340608 0.000226932 0.000260601 3 6 0.000198574 0.000256287 0.000144689 4 6 -0.000198554 -0.000254620 -0.000144731 5 6 0.000034857 -0.000157599 -0.000071234 6 6 -0.000035461 0.000157376 0.000071640 7 1 0.000066839 -0.000007276 0.000051356 8 1 0.000024413 0.000067668 0.000082815 9 1 -0.000067047 0.000007308 -0.000051101 10 1 -0.000024034 -0.000067486 -0.000082998 11 1 -0.000116244 -0.000031390 0.000013002 12 1 0.000116612 0.000031097 -0.000013550 13 1 0.000039479 0.000000005 -0.000022350 14 1 0.000049763 0.000000734 0.000031040 15 1 -0.000039396 -0.000000225 0.000022781 16 1 -0.000049740 -0.000000824 -0.000031280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340668 RMS 0.000134145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238323 RMS 0.000066041 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.23D-05 DEPred=-1.68D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6584D-01 2.2113D-01 Trust test= 1.33D+00 RLast= 7.37D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00318 0.00648 0.01693 0.01703 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16905 0.21807 0.21943 Eigenvalues --- 0.22000 0.22044 0.27184 0.31460 0.33736 Eigenvalues --- 0.35304 0.35332 0.35428 0.35875 0.36369 Eigenvalues --- 0.36539 0.36649 0.36762 0.36806 0.37487 Eigenvalues --- 0.62899 0.696881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.48525054D-07. DIIS coeffs: 1.37284 -0.49965 0.12681 Iteration 1 RMS(Cart)= 0.00634465 RMS(Int)= 0.00001346 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R2 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R3 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R4 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06340 R10 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R11 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R12 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R13 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.96649 -0.00004 0.00100 -0.00078 0.00023 1.96671 A2 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A3 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A4 1.91707 -0.00001 -0.00010 -0.00045 -0.00056 1.91651 A5 1.91573 -0.00001 -0.00034 0.00007 -0.00027 1.91546 A6 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86093 A7 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A8 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A9 1.91263 0.00002 0.00018 0.00015 0.00032 1.91295 A10 1.91708 -0.00001 -0.00010 -0.00045 -0.00056 1.91652 A11 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A12 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A13 2.18656 0.00000 0.00041 -0.00030 0.00011 2.18667 A14 2.02075 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A15 2.07577 0.00011 -0.00048 0.00067 0.00020 2.07596 A16 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18665 A17 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A18 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A19 2.12728 -0.00002 -0.00014 -0.00019 -0.00033 2.12695 A20 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A21 2.03325 -0.00005 0.00011 -0.00015 -0.00003 2.03322 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D2 -1.01917 -0.00003 0.00051 -0.00077 -0.00026 -1.01942 D3 1.00325 0.00003 -0.00039 0.00034 -0.00005 1.00320 D4 1.01918 0.00003 -0.00053 0.00079 0.00026 1.01943 D5 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14159 D6 -1.11917 0.00005 -0.00091 0.00112 0.00020 -1.11896 D7 -1.00323 -0.00003 0.00037 -0.00032 0.00005 -1.00319 D8 1.11919 -0.00005 0.00089 -0.00110 -0.00021 1.11898 D9 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D10 2.05159 0.00005 0.00588 0.00650 0.01238 2.06397 D11 -1.07384 0.00003 0.00559 0.00451 0.01011 -1.06373 D12 -2.12594 0.00004 0.00649 0.00620 0.01269 -2.11325 D13 1.03181 0.00002 0.00620 0.00422 0.01042 1.04223 D14 -0.08502 0.00006 0.00521 0.00680 0.01200 -0.07302 D15 3.07273 0.00003 0.00492 0.00481 0.00973 3.08246 D16 -2.05141 -0.00005 -0.00594 -0.00656 -0.01250 -2.06391 D17 1.07400 -0.00003 -0.00565 -0.00456 -0.01021 1.06379 D18 2.12612 -0.00004 -0.00655 -0.00626 -0.01281 2.11331 D19 -1.03166 -0.00002 -0.00626 -0.00426 -0.01052 -1.04218 D20 0.08519 -0.00006 -0.00526 -0.00685 -0.01212 0.07308 D21 -3.07258 -0.00003 -0.00498 -0.00485 -0.00983 -3.08241 D22 -3.13147 -0.00003 -0.00033 -0.00237 -0.00270 -3.13417 D23 0.01548 -0.00003 -0.00102 -0.00115 -0.00218 0.01331 D24 -0.00650 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D25 3.14045 0.00000 -0.00072 0.00088 0.00016 3.14061 D26 3.13143 0.00003 0.00033 0.00240 0.00273 3.13416 D27 -0.01551 0.00003 0.00103 0.00116 0.00220 -0.01332 D28 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 D29 -3.14046 0.00000 0.00074 -0.00089 -0.00016 -3.14062 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016884 0.001800 NO RMS Displacement 0.006343 0.001200 NO Predicted change in Energy=-2.599324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558902 -0.177227 -0.505255 2 6 0 -0.558911 0.177190 0.505294 3 6 0 1.880585 0.446108 -0.150286 4 6 0 -1.880591 -0.446151 0.150319 5 6 0 2.996653 -0.225105 0.136239 6 6 0 -2.996637 0.225069 -0.136275 7 1 0 0.241581 0.163830 -1.501517 8 1 0 0.667749 -1.268157 -0.566604 9 1 0 -0.241589 -0.163860 1.501557 10 1 0 -0.667766 1.268120 0.566635 11 1 0 1.897671 1.537446 -0.119617 12 1 0 -1.897694 -1.537490 0.119704 13 1 0 3.922206 0.283495 0.392699 14 1 0 3.028793 -1.313021 0.119942 15 1 0 -3.922194 -0.283521 -0.392743 16 1 0 -3.028756 1.312986 -0.120024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548007 0.000000 3 C 1.503793 2.540323 0.000000 4 C 2.540319 1.503795 3.877233 0.000000 5 C 2.521197 3.597231 1.333503 4.882270 0.000000 6 C 3.597199 2.521192 4.882248 1.333503 6.016348 7 H 1.099795 2.160615 2.142858 2.757582 3.228612 8 H 1.098062 2.177771 2.140793 2.771950 2.646836 9 H 2.160615 1.099795 2.757584 2.142863 3.514833 10 H 2.177771 1.098062 2.771961 2.140792 3.980317 11 H 2.209327 2.876735 1.091903 4.275838 2.092799 12 H 2.876761 2.209332 4.275856 1.091902 5.067273 13 H 3.511468 4.483792 2.118843 5.853511 1.086782 14 H 2.789492 3.903952 2.118003 4.985422 1.088512 15 H 4.483768 3.511467 5.853493 2.118846 6.939285 16 H 3.903898 2.789478 4.985380 2.118002 6.223901 6 7 8 9 10 6 C 0.000000 7 H 3.514782 0.000000 8 H 3.980280 1.762461 0.000000 9 H 3.228630 3.059296 2.514689 0.000000 10 H 2.646824 2.514682 3.082293 1.762461 0.000000 11 H 5.067234 2.557168 3.095790 3.177905 2.669259 12 H 2.092801 3.177947 2.669280 2.557159 3.095790 13 H 6.939281 4.141181 3.730869 4.332076 4.697614 14 H 6.223919 3.546656 2.459245 3.731598 4.530603 15 H 1.086782 4.332035 4.697586 4.141201 3.730858 16 H 1.088512 3.731513 4.530550 3.546674 2.459225 11 12 13 14 15 11 H 0.000000 12 H 4.890532 0.000000 13 H 2.435899 6.104241 0.000000 14 H 3.076034 4.931598 1.849716 0.000000 15 H 6.104208 2.435907 7.903989 7.045490 0.000000 16 H 4.931538 3.076034 7.045467 6.606617 1.849714 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 -0.559579 0.207646 -0.492764 2 6 0 0.559589 -0.207648 0.492791 3 6 0 -1.878936 -0.442325 -0.179345 4 6 0 1.878942 0.442329 0.179368 5 6 0 -2.997454 0.204710 0.150037 6 6 0 2.997439 -0.204709 -0.150084 7 1 0 -0.241059 -0.066699 -1.509046 8 1 0 -0.672451 1.299848 -0.483026 9 1 0 0.241067 0.066690 1.509075 10 1 0 0.672467 -1.299850 0.483047 11 1 0 -1.891998 -1.533402 -0.219747 12 1 0 1.892020 1.533403 0.219824 13 1 0 -3.921112 -0.322903 0.372694 14 1 0 -3.033606 1.291255 0.204550 15 1 0 3.921100 0.322894 -0.372749 16 1 0 3.033569 -1.291253 -0.204642 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2454286 1.3358251 1.3156293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.5177656921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. SCF Done: E(RB3LYP) = -234.611708791 A.U. after 8 cycles Convg = 0.6972D-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 -0.000192742 -0.000193813 -0.000233599 2 6 0.000192598 0.000192935 0.000233112 3 6 0.000237356 0.000137572 0.000050638 4 6 -0.000237292 -0.000135929 -0.000050089 5 6 -0.000030682 -0.000050531 -0.000067929 6 6 0.000030267 0.000050399 0.000068402 7 1 0.000033539 0.000012829 0.000056743 8 1 0.000016136 0.000051609 0.000060870 9 1 -0.000033807 -0.000012967 -0.000056594 10 1 -0.000015841 -0.000051464 -0.000060934 11 1 -0.000085102 -0.000017297 0.000002977 12 1 0.000085353 0.000016997 -0.000003345 13 1 0.000044765 -0.000007147 0.000021985 14 1 0.000025701 -0.000005777 0.000022038 15 1 -0.000044594 0.000006840 -0.000021939 16 1 -0.000025656 0.000005743 -0.000022337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237356 RMS 0.000099387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205683 RMS 0.000048576 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.29D-06 DEPred=-2.60D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.6584D-01 1.1887D-01 Trust test= 2.03D+00 RLast= 3.96D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03296 0.04026 Eigenvalues --- 0.04029 0.05345 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16206 0.21779 0.21943 Eigenvalues --- 0.22000 0.22072 0.27518 0.31460 0.32617 Eigenvalues --- 0.35126 0.35332 0.35427 0.35463 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37818 Eigenvalues --- 0.62899 0.685781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.56264066D-07. DIIS coeffs: 1.50168 -0.45397 -0.16126 0.11355 Iteration 1 RMS(Cart)= 0.00314251 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92531 0.00010 0.00005 0.00009 0.00014 2.92545 R2 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R3 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R4 2.07504 -0.00005 -0.00019 0.00001 -0.00018 2.07486 R5 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00005 -0.00019 0.00001 -0.00018 2.07486 R8 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R9 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R10 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R11 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R12 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R13 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 1.96671 -0.00001 -0.00006 -0.00011 -0.00017 1.96655 A2 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A3 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A4 1.91651 -0.00001 -0.00018 -0.00024 -0.00043 1.91609 A5 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A6 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A7 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A8 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A9 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A10 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A11 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A12 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A13 2.18667 0.00000 0.00009 -0.00010 -0.00001 2.18665 A14 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A15 2.07596 0.00008 0.00050 0.00014 0.00065 2.07661 A16 2.18665 0.00000 0.00010 -0.00010 -0.00001 2.18665 A17 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A18 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A19 2.12695 0.00002 -0.00008 0.00014 0.00006 2.12701 A20 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A21 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01942 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D3 1.00320 0.00002 0.00030 0.00001 0.00031 1.00351 D4 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D5 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D6 -1.11896 0.00004 0.00050 0.00032 0.00083 -1.11813 D7 -1.00319 -0.00002 -0.00032 0.00000 -0.00032 -1.00351 D8 1.11898 -0.00004 -0.00052 -0.00032 -0.00084 1.11814 D9 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D10 2.06397 0.00001 0.00529 0.00050 0.00579 2.06976 D11 -1.06373 0.00002 0.00442 0.00143 0.00585 -1.05788 D12 -2.11325 0.00000 0.00524 0.00037 0.00561 -2.10764 D13 1.04223 0.00001 0.00438 0.00129 0.00567 1.04790 D14 -0.07302 0.00002 0.00534 0.00057 0.00591 -0.06711 D15 3.08246 0.00003 0.00448 0.00149 0.00597 3.08843 D16 -2.06391 -0.00001 -0.00534 -0.00051 -0.00585 -2.06976 D17 1.06379 -0.00002 -0.00447 -0.00144 -0.00590 1.05789 D18 2.11331 0.00000 -0.00529 -0.00038 -0.00567 2.10764 D19 -1.04218 -0.00001 -0.00442 -0.00130 -0.00572 -1.04790 D20 0.07308 -0.00002 -0.00539 -0.00057 -0.00596 0.06711 D21 -3.08241 -0.00003 -0.00452 -0.00150 -0.00602 -3.08843 D22 -3.13417 0.00002 -0.00082 0.00101 0.00018 -3.13398 D23 0.01331 -0.00001 -0.00092 0.00016 -0.00076 0.01254 D24 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D25 3.14061 -0.00002 -0.00005 -0.00079 -0.00083 3.13977 D26 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D27 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01254 D28 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D29 -3.14062 0.00002 0.00005 0.00079 0.00084 -3.13977 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008354 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-7.938895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559520 -0.178653 -0.504144 2 6 0 -0.559521 0.178616 0.504155 3 6 0 1.881211 0.445408 -0.148722 4 6 0 -1.881212 -0.445445 0.148733 5 6 0 2.998330 -0.225321 0.134903 6 6 0 -2.998328 0.225285 -0.134898 7 1 0 0.244008 0.160443 -1.501554 8 1 0 0.668407 -1.269646 -0.562519 9 1 0 -0.244008 -0.160478 1.501565 10 1 0 -0.668408 1.269610 0.562530 11 1 0 1.896405 1.536658 -0.115268 12 1 0 -1.896407 -1.536695 0.115283 13 1 0 3.923608 0.283600 0.391992 14 1 0 3.031722 -1.313158 0.116406 15 1 0 -3.923606 -0.283633 -0.391989 16 1 0 -3.031717 1.313123 -0.116406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548083 0.000000 3 C 1.504209 2.540590 0.000000 4 C 2.540590 1.504209 3.877877 0.000000 5 C 2.521577 3.599696 1.333519 4.884524 0.000000 6 C 3.599693 2.521576 4.884521 1.333519 6.019613 7 H 1.099709 2.160754 2.142847 2.758098 3.226932 8 H 1.097967 2.177858 2.140919 2.772317 2.646801 9 H 2.160753 1.099709 2.758098 2.142847 3.519194 10 H 2.177858 1.097967 2.772318 2.140919 3.982794 11 H 2.209248 2.873941 1.091868 4.274204 2.093177 12 H 2.873943 2.209249 4.274205 1.091868 5.067399 13 H 3.511954 4.485760 2.118947 5.855477 1.086846 14 H 2.789977 3.908039 2.118142 4.989078 1.088507 15 H 4.485758 3.511954 5.855475 2.118948 6.942205 16 H 3.908033 2.789974 4.989072 2.118142 6.228277 6 7 8 9 10 6 C 0.000000 7 H 3.519189 0.000000 8 H 3.982791 1.762684 0.000000 9 H 3.226933 3.059390 2.514597 0.000000 10 H 2.646799 2.514596 3.082310 1.762684 0.000000 11 H 5.067395 2.558549 3.095700 3.174238 2.666270 12 H 2.093178 3.174242 2.666271 2.558549 3.095700 13 H 6.942204 4.140065 3.730952 4.335594 4.699778 14 H 6.228280 3.544100 2.459287 3.738682 4.534389 15 H 1.086846 4.335590 4.699775 4.140067 3.730949 16 H 1.088507 3.738674 4.534383 3.544101 2.459283 11 12 13 14 15 11 H 0.000000 12 H 4.887134 0.000000 13 H 2.436599 6.104311 0.000000 14 H 3.076373 4.933197 1.849606 0.000000 15 H 6.104307 2.436601 7.906652 7.049467 0.000000 16 H 4.933190 3.076373 7.049463 6.611872 1.849606 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 -0.560299 0.212147 -0.490099 2 6 0 0.560300 -0.212147 0.490102 3 6 0 -1.879456 -0.441044 -0.180568 4 6 0 1.879457 0.441045 0.180571 5 6 0 -2.999177 0.203168 0.150323 6 6 0 2.999176 -0.203168 -0.150327 7 1 0 -0.243598 -0.053224 -1.509235 8 1 0 -0.673511 1.304077 -0.470023 9 1 0 0.243598 0.053223 1.509238 10 1 0 0.673513 -1.304077 0.470025 11 1 0 -1.890326 -1.531932 -0.225536 12 1 0 1.890328 1.531932 0.225543 13 1 0 -3.922395 -0.326553 0.370094 14 1 0 -3.036878 1.289386 0.209959 15 1 0 3.922394 0.326551 -0.370100 16 1 0 3.036873 -1.289386 -0.209968 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773256 1.3347685 1.3143445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.4859512606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 8 cycles Convg = 0.4434D-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 -0.000015110 -0.000016120 -0.000036320 2 6 0.000015018 0.000015911 0.000036296 3 6 0.000022144 -0.000006525 0.000027814 4 6 -0.000022060 0.000006852 -0.000027886 5 6 -0.000014910 0.000013710 0.000005828 6 6 0.000014859 -0.000013700 -0.000005898 7 1 -0.000008708 -0.000003812 0.000002115 8 1 0.000000810 0.000003781 0.000009010 9 1 0.000008707 0.000003831 -0.000002057 10 1 -0.000000753 -0.000003744 -0.000009003 11 1 -0.000008675 0.000001426 -0.000017353 12 1 0.000008664 -0.000001514 0.000017369 13 1 0.000009737 -0.000007660 -0.000010160 14 1 0.000002449 -0.000005790 -0.000005337 15 1 -0.000009716 0.000007579 0.000010217 16 1 -0.000002456 0.000005775 0.000005365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036320 RMS 0.000013614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015446 RMS 0.000006630 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.94D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6584D-01 6.1265D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01764 Eigenvalues --- 0.03144 0.03198 0.03198 0.03338 0.04028 Eigenvalues --- 0.04032 0.04859 0.05392 0.09213 0.09336 Eigenvalues --- 0.12842 0.12935 0.14595 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21605 0.21944 Eigenvalues --- 0.22000 0.22052 0.27250 0.30160 0.31460 Eigenvalues --- 0.35068 0.35332 0.35426 0.35429 0.36369 Eigenvalues --- 0.36423 0.36649 0.36708 0.36806 0.37872 Eigenvalues --- 0.62899 0.680901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90194 0.20047 -0.13725 0.03051 0.00432 Iteration 1 RMS(Cart)= 0.00009034 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R2 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R3 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R4 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R11 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R12 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R13 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A2 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A3 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A4 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A5 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A6 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A9 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A10 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A11 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A13 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A14 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A17 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A18 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A19 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12710 A20 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A21 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01995 0.00000 -0.00005 0.00007 0.00003 -1.01992 D3 1.00351 0.00001 0.00006 0.00005 0.00011 1.00362 D4 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.11813 0.00000 0.00011 -0.00003 0.00009 -1.11805 D7 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D8 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D11 -1.05788 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D12 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D13 1.04790 -0.00001 -0.00034 0.00001 -0.00033 1.04758 D14 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D15 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D16 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D17 1.05789 0.00000 0.00029 0.00001 0.00030 1.05819 D18 2.10764 0.00000 0.00018 -0.00007 0.00012 2.10776 D19 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D20 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D21 -3.08843 0.00000 0.00022 -0.00004 0.00019 -3.08824 D22 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D23 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D24 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D25 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13420 D27 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D29 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.684391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,8) 1.098 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5042 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3335 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.675 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.1906 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6109 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.7837 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.7348 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.675 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.1906 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6109 -DE/DX = 0.0 ! ! A10 A(4,2,9) 109.7837 -DE/DX = 0.0 ! ! A11 A(4,2,10) 109.7347 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6559 -DE/DX = 0.0 ! ! A13 A(1,3,5) 125.2859 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.7286 -DE/DX = 0.0 ! ! A15 A(5,3,11) 118.9809 -DE/DX = 0.0 ! ! A16 A(2,4,6) 125.2858 -DE/DX = 0.0 ! ! A17 A(2,4,12) 115.7286 -DE/DX = 0.0 ! ! A18 A(6,4,12) 118.9809 -DE/DX = 0.0 ! ! A19 A(3,5,13) 121.869 -DE/DX = 0.0 ! ! A20 A(3,5,14) 121.6516 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.4789 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.869 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -58.4387 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 57.4969 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 58.4388 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -64.0643 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -57.4968 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 64.0645 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -179.9999 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 118.5886 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -60.6123 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -120.7586 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 60.0404 -DE/DX = 0.0 ! ! D14 D(8,1,3,5) -3.845 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 176.9541 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) -118.5883 -DE/DX = 0.0 ! ! D17 D(1,2,4,12) 60.6126 -DE/DX = 0.0 ! ! D18 D(9,2,4,6) 120.759 -DE/DX = 0.0 ! ! D19 D(9,2,4,12) -60.0402 -DE/DX = 0.0 ! ! D20 D(10,2,4,6) 3.8453 -DE/DX = 0.0 ! ! D21 D(10,2,4,12) -176.9538 -DE/DX = 0.0 ! ! D22 D(1,3,5,13) -179.5641 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 0.7187 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -0.387 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) 179.8958 -DE/DX = 0.0 ! ! D26 D(2,4,6,15) 179.564 -DE/DX = 0.0 ! ! D27 D(2,4,6,16) -0.7187 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.387 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) -179.8958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559520 -0.178653 -0.504144 2 6 0 -0.559521 0.178616 0.504155 3 6 0 1.881211 0.445408 -0.148722 4 6 0 -1.881212 -0.445445 0.148733 5 6 0 2.998330 -0.225321 0.134903 6 6 0 -2.998328 0.225285 -0.134898 7 1 0 0.244008 0.160443 -1.501554 8 1 0 0.668407 -1.269646 -0.562519 9 1 0 -0.244008 -0.160478 1.501565 10 1 0 -0.668408 1.269610 0.562530 11 1 0 1.896405 1.536658 -0.115268 12 1 0 -1.896407 -1.536695 0.115283 13 1 0 3.923608 0.283600 0.391992 14 1 0 3.031722 -1.313158 0.116406 15 1 0 -3.923606 -0.283633 -0.391989 16 1 0 -3.031717 1.313123 -0.116406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548083 0.000000 3 C 1.504209 2.540590 0.000000 4 C 2.540590 1.504209 3.877877 0.000000 5 C 2.521577 3.599696 1.333519 4.884524 0.000000 6 C 3.599693 2.521576 4.884521 1.333519 6.019613 7 H 1.099709 2.160754 2.142847 2.758098 3.226932 8 H 1.097967 2.177858 2.140919 2.772317 2.646801 9 H 2.160753 1.099709 2.758098 2.142847 3.519194 10 H 2.177858 1.097967 2.772318 2.140919 3.982794 11 H 2.209248 2.873941 1.091868 4.274204 2.093177 12 H 2.873943 2.209249 4.274205 1.091868 5.067399 13 H 3.511954 4.485760 2.118947 5.855477 1.086846 14 H 2.789977 3.908039 2.118142 4.989078 1.088507 15 H 4.485758 3.511954 5.855475 2.118948 6.942205 16 H 3.908033 2.789974 4.989072 2.118142 6.228277 6 7 8 9 10 6 C 0.000000 7 H 3.519189 0.000000 8 H 3.982791 1.762684 0.000000 9 H 3.226933 3.059390 2.514597 0.000000 10 H 2.646799 2.514596 3.082310 1.762684 0.000000 11 H 5.067395 2.558549 3.095700 3.174238 2.666270 12 H 2.093178 3.174242 2.666271 2.558549 3.095700 13 H 6.942204 4.140065 3.730952 4.335594 4.699778 14 H 6.228280 3.544100 2.459287 3.738682 4.534389 15 H 1.086846 4.335590 4.699775 4.140067 3.730949 16 H 1.088507 3.738674 4.534383 3.544101 2.459283 11 12 13 14 15 11 H 0.000000 12 H 4.887134 0.000000 13 H 2.436599 6.104311 0.000000 14 H 3.076373 4.933197 1.849606 0.000000 15 H 6.104307 2.436601 7.906652 7.049467 0.000000 16 H 4.933190 3.076373 7.049463 6.611872 1.849606 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 -0.560299 0.212147 -0.490099 2 6 0 0.560300 -0.212147 0.490102 3 6 0 -1.879456 -0.441044 -0.180568 4 6 0 1.879457 0.441045 0.180571 5 6 0 -2.999177 0.203168 0.150323 6 6 0 2.999176 -0.203168 -0.150327 7 1 0 -0.243598 -0.053224 -1.509235 8 1 0 -0.673511 1.304077 -0.470023 9 1 0 0.243598 0.053223 1.509238 10 1 0 0.673513 -1.304077 0.470025 11 1 0 -1.890326 -1.531932 -0.225536 12 1 0 1.890328 1.531932 0.225543 13 1 0 -3.922395 -0.326553 0.370094 14 1 0 -3.036878 1.289386 0.209959 15 1 0 3.922394 0.326551 -0.370100 16 1 0 3.036873 -1.289386 -0.209968 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773256 1.3347685 1.3143445 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054533 0.351928 0.388361 -0.041030 -0.032343 -0.001595 2 C 0.351928 5.054533 -0.041030 0.388361 -0.001595 -0.032343 3 C 0.388361 -0.041030 4.770391 0.003959 0.684987 -0.000045 4 C -0.041030 0.388361 0.003959 4.770391 -0.000045 0.684987 5 C -0.032343 -0.001595 0.684987 -0.000045 5.007051 -0.000001 6 C -0.001595 -0.032343 -0.000045 0.684987 -0.000001 5.007051 7 H 0.363104 -0.044004 -0.032391 0.000502 0.000816 0.001651 8 H 0.367802 -0.038447 -0.037947 -0.002065 -0.006775 0.000082 9 H -0.044004 0.363104 0.000502 -0.032391 0.001651 0.000816 10 H -0.038447 0.367802 -0.002065 -0.037947 0.000082 -0.006775 11 H -0.056900 -0.002107 0.367101 0.000030 -0.047489 0.000000 12 H -0.002107 -0.056899 0.000030 0.367101 0.000000 -0.047489 13 H 0.004904 -0.000103 -0.024702 0.000002 0.365378 0.000000 14 H -0.012412 0.000191 -0.035268 -0.000008 0.368717 0.000000 15 H -0.000103 0.004904 0.000002 -0.024702 0.000000 0.365379 16 H 0.000191 -0.012413 -0.000008 -0.035268 0.000000 0.368717 7 8 9 10 11 12 1 C 0.363104 0.367802 -0.044004 -0.038447 -0.056900 -0.002107 2 C -0.044004 -0.038447 0.363104 0.367802 -0.002107 -0.056899 3 C -0.032391 -0.037947 0.000502 -0.002065 0.367101 0.000030 4 C 0.000502 -0.002065 -0.032391 -0.037947 0.000030 0.367101 5 C 0.000816 -0.006775 0.001651 0.000082 -0.047489 0.000000 6 C 0.001651 0.000082 0.000816 -0.006775 0.000000 -0.047489 7 H 0.596271 -0.035495 0.006301 -0.004591 -0.001951 -0.000168 8 H -0.035495 0.597702 -0.004591 0.005350 0.005400 0.004042 9 H 0.006301 -0.004591 0.596271 -0.035495 -0.000168 -0.001951 10 H -0.004591 0.005350 -0.035495 0.597702 0.004042 0.005400 11 H -0.001951 0.005400 -0.000168 0.004042 0.610144 0.000006 12 H -0.000168 0.004042 -0.001951 0.005400 0.000006 0.610143 13 H -0.000207 0.000054 -0.000051 0.000005 -0.008201 0.000000 14 H 0.000154 0.007093 0.000066 0.000020 0.006120 0.000000 15 H -0.000051 0.000005 -0.000207 0.000054 0.000000 -0.008201 16 H 0.000066 0.000020 0.000154 0.007093 0.000000 0.006120 13 14 15 16 1 C 0.004904 -0.012412 -0.000103 0.000191 2 C -0.000103 0.000191 0.004904 -0.012413 3 C -0.024702 -0.035268 0.000002 -0.000008 4 C 0.000002 -0.000008 -0.024702 -0.035268 5 C 0.365378 0.368717 0.000000 0.000000 6 C 0.000000 0.000000 0.365379 0.368717 7 H -0.000207 0.000154 -0.000051 0.000066 8 H 0.000054 0.007093 0.000005 0.000020 9 H -0.000051 0.000066 -0.000207 0.000154 10 H 0.000005 0.000020 0.000054 0.007093 11 H -0.008201 0.006120 0.000000 0.000000 12 H 0.000000 0.000000 -0.008201 0.006120 13 H 0.568439 -0.043773 0.000000 0.000000 14 H -0.043773 0.574892 0.000000 0.000000 15 H 0.000000 0.000000 0.568439 -0.043773 16 H 0.000000 0.000000 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301883 3 C -0.041879 4 C -0.041879 5 C -0.340435 6 C -0.340435 7 H 0.149994 8 H 0.137768 9 H 0.149994 10 H 0.137768 11 H 0.123972 12 H 0.123972 13 H 0.138254 14 H 0.134209 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 3 C 0.082093 4 C 0.082093 5 C -0.067972 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5353 YYYY= -100.4546 ZZZZ= -83.7473 XXXY= 8.2919 XXXZ= -27.3126 YYYX= -1.1986 YYYZ= 0.9523 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859512606D+02 E-N=-9.649384849925D+02 KE= 2.322230975344D+02 1|1|UNPC-CH-LAPTOP-23|FOpt|RB3LYP|6-31G(d)|C6H10|LO07|10-Dec-2009|0||# opt b3lyp/6-31g(d) geom=connectivity||anti2 reopt||0,1|C,0.5595201487 ,-0.1786526601,-0.5041438842|C,-0.5595208845,0.1786163797,0.504155077| C,1.8812112354,0.4454080432,-0.1487220885|C,-1.8812118516,-0.445445334 7,0.1487334942|C,2.9983297336,-0.2253205464,0.1349025357|C,-2.99832785 53,0.2252847546,-0.1348975033|H,0.2440077461,0.1604426976,-1.501553566 1|H,0.6684065288,-1.2696464373,-0.5625191911|H,-0.2440080323,-0.160478 3947,1.5015647158|H,-0.6684084955,1.2696099915,0.5625296403|H,1.896405 1831,1.5366578657,-0.1152677752|H,-1.8964071305,-1.5366950837,0.115283 4158|H,3.923607536,0.2835996941,0.3919923371|H,3.0317224373,-1.3131583 904,0.1164059548|H,-3.9236064046,-0.283633199,-0.3919891407|H,-3.03171 72646,1.3131228199,-0.1164058917||Version=IA32W-G09RevA.02|State=1-A|H F=-234.6117104|RMSD=4.434e-009|RMSF=1.361e-005|Dipole=-0.0000003,-0.00 00001,-0.0000006|Quadrupole=-0.1052908,1.8403515,-1.7350607,0.0629125, 0.8556166,-0.0738858|PG=C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 10 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 15:06:25 2009.