Entering Link 1 = C:\G09W\l1.exe PID= 1096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_GAUCHE_OPT_F REQ_631G.chk ------------------------------------------------------------------ # opt=tight freq b3lyp/6-31+g geom=connectivity int=grid=ultrafine ------------------------------------------------------------------ 1/7=10,14=-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=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ----------------------------- Gauche_optimisation_freq_631G ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.61284 -0.4787 -0.74763 H 1.51571 0.1234 -0.74288 H 0.60269 -1.05871 -1.66409 C -0.61284 0.4787 -0.74763 H -1.51571 -0.1234 -0.74288 H -0.60269 1.05871 -1.66409 C -0.61284 1.4129 0.43852 C -0.38502 2.70743 0.36628 H -0.80673 0.96118 1.39531 H -0.38281 3.33206 1.23926 H -0.19434 3.19832 -0.57064 C 0.61284 -1.4129 0.43852 C 0.38502 -2.70743 0.36628 H 0.80673 -0.96118 1.39531 H 0.38281 -3.33206 1.23926 H 0.19434 -3.19832 -0.57064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 estimate D2E/DX2 ! ! R2 R(1,3) 1.0846 estimate D2E/DX2 ! ! R3 R(1,4) 1.5553 estimate D2E/DX2 ! ! R4 R(1,12) 1.5099 estimate D2E/DX2 ! ! R5 R(4,5) 1.0852 estimate D2E/DX2 ! ! R6 R(4,6) 1.0846 estimate D2E/DX2 ! ! R7 R(4,7) 1.5099 estimate D2E/DX2 ! ! R8 R(7,8) 1.3164 estimate D2E/DX2 ! ! R9 R(7,9) 1.0757 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0748 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9494 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3075 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.8671 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7723 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4468 estimate D2E/DX2 ! ! A6 A(4,1,12) 112.388 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3075 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.7723 estimate D2E/DX2 ! ! A9 A(1,4,7) 112.388 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.9494 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.8671 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4468 estimate D2E/DX2 ! ! A13 A(4,7,8) 124.4259 estimate D2E/DX2 ! ! A14 A(4,7,9) 116.0371 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.5348 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8676 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8487 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2833 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.4259 estimate D2E/DX2 ! ! A20 A(1,12,14) 116.0371 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5348 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8676 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8487 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2833 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4714 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 63.4444 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -57.9088 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 63.4444 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -53.6399 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -174.993 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -57.9088 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -174.993 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 63.6538 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -129.9072 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 50.6315 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -11.5423 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 168.9965 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 109.4244 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -70.0369 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 109.4244 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -70.0369 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -129.9072 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 50.6315 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -11.5423 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 168.9965 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.2124 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 1.0102 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2313 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.5461 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.2124 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 1.0102 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2313 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.5461 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 0.612841 -0.478701 -0.747631 2 1 0 1.515705 0.123396 -0.742878 3 1 0 0.602690 -1.058705 -1.664086 4 6 0 -0.612841 0.478701 -0.747631 5 1 0 -1.515705 -0.123396 -0.742878 6 1 0 -0.602690 1.058705 -1.664086 7 6 0 -0.612841 1.412895 0.438518 8 6 0 -0.385023 2.707433 0.366284 9 1 0 -0.806726 0.961183 1.395312 10 1 0 -0.382813 3.332060 1.239263 11 1 0 -0.194341 3.198318 -0.570637 12 6 0 0.612841 -1.412895 0.438518 13 6 0 0.385023 -2.707433 0.366284 14 1 0 0.806726 -0.961183 1.395312 15 1 0 0.382813 -3.332060 1.239263 16 1 0 0.194341 -3.198318 -0.570637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085222 0.000000 3 H 1.084619 1.754874 0.000000 4 C 1.555286 2.158002 2.163567 0.000000 5 H 2.158002 3.041439 2.492193 1.085222 0.000000 6 H 2.163567 2.492193 2.436466 1.084619 1.754874 7 C 2.547034 2.754852 3.465150 1.509857 2.138001 8 C 3.519658 3.394150 4.391102 2.501990 3.243806 9 H 2.946293 3.266103 3.927635 2.205127 2.500164 10 H 4.411459 4.222414 5.355322 3.484583 4.141558 11 H 3.768732 3.522651 4.466893 2.757315 3.579030 12 C 1.509857 2.138001 2.132252 2.547034 2.754852 13 C 2.501990 3.243806 2.624516 3.519658 3.394150 14 H 2.205127 2.500164 3.067745 2.946293 3.266103 15 H 3.484583 4.141558 3.694039 4.411459 4.222414 16 H 2.757315 3.579030 2.437278 3.768732 3.522651 6 7 8 9 10 6 H 0.000000 7 C 2.132252 0.000000 8 C 2.624516 1.316415 0.000000 9 H 3.067745 1.075681 2.070295 0.000000 10 H 3.694039 2.092200 1.073432 2.413527 0.000000 11 H 2.437278 2.093149 1.074778 3.040517 1.824595 12 C 3.465150 3.080160 4.240053 2.926922 4.913972 13 C 4.391102 4.240053 5.469346 3.992231 6.150377 14 H 3.927635 2.926922 3.992231 2.509725 4.457722 15 H 5.355322 4.913972 6.150377 4.457722 6.707956 16 H 4.466893 4.788864 6.007610 4.708348 6.801079 11 12 13 14 15 11 H 0.000000 12 C 4.788864 0.000000 13 C 6.007610 1.316415 0.000000 14 H 4.708348 1.075681 2.070295 0.000000 15 H 6.801079 2.092200 1.073432 2.413527 0.000000 16 H 6.408434 2.093149 1.074778 3.040517 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612841 -0.478701 0.747631 2 1 0 -1.515705 0.123396 0.742878 3 1 0 -0.602690 -1.058705 1.664086 4 6 0 0.612841 0.478701 0.747631 5 1 0 1.515705 -0.123396 0.742878 6 1 0 0.602690 1.058705 1.664086 7 6 0 0.612841 1.412895 -0.438518 8 6 0 0.385023 2.707433 -0.366284 9 1 0 0.806726 0.961183 -1.395312 10 1 0 0.382813 3.332060 -1.239263 11 1 0 0.194341 3.198318 0.570637 12 6 0 -0.612841 -1.412895 -0.438518 13 6 0 -0.385023 -2.707433 -0.366284 14 1 0 -0.806726 -0.961183 -1.395312 15 1 0 -0.382813 -3.332060 -1.239263 16 1 0 -0.194341 -3.198318 0.570637 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367505 1.6563497 1.5526921 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4677268409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=13113330. SCF Done: E(RB3LYP) = -234.566643823 A.U. after 11 cycles Convg = 0.1096D-08 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18963 -10.18963 -10.18628 -10.18616 -10.17599 Alpha occ. eigenvalues -- -10.17599 -0.82396 -0.78449 -0.72559 -0.64296 Alpha occ. eigenvalues -- -0.57856 -0.54726 -0.49004 -0.47357 -0.45280 Alpha occ. eigenvalues -- -0.41223 -0.40828 -0.39536 -0.37006 -0.34223 Alpha occ. eigenvalues -- -0.33082 -0.27495 -0.25881 Alpha virt. eigenvalues -- 0.00010 0.00280 0.01468 0.02262 0.02505 Alpha virt. eigenvalues -- 0.03686 0.04319 0.05414 0.06600 0.07289 Alpha virt. eigenvalues -- 0.07704 0.08084 0.08260 0.11009 0.11355 Alpha virt. eigenvalues -- 0.11402 0.12046 0.12976 0.13612 0.14536 Alpha virt. eigenvalues -- 0.15793 0.18185 0.18969 0.19421 0.20450 Alpha virt. eigenvalues -- 0.21505 0.22099 0.23568 0.23794 0.24915 Alpha virt. eigenvalues -- 0.26264 0.26867 0.27387 0.29209 0.29829 Alpha virt. eigenvalues -- 0.35154 0.35199 0.38576 0.39315 0.42539 Alpha virt. eigenvalues -- 0.43164 0.60484 0.65192 0.66766 0.66924 Alpha virt. eigenvalues -- 0.68641 0.68744 0.71040 0.72535 0.73983 Alpha virt. eigenvalues -- 0.76315 0.77161 0.81426 0.84620 0.86247 Alpha virt. eigenvalues -- 0.90952 0.95262 0.95627 0.98535 0.99447 Alpha virt. eigenvalues -- 1.04634 1.06231 1.10268 1.10511 1.12372 Alpha virt. eigenvalues -- 1.13818 1.16386 1.16526 1.20354 1.26184 Alpha virt. eigenvalues -- 1.29610 1.31087 1.39064 1.58134 1.66589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.131794 0.403790 0.432529 -0.006106 -0.075973 -0.082733 2 H 0.403790 0.536094 -0.034976 -0.075973 0.005070 -0.003002 3 H 0.432529 -0.034976 0.549113 -0.082733 -0.003002 -0.002394 4 C -0.006106 -0.075973 -0.082733 6.131794 0.403790 0.432529 5 H -0.075973 0.005070 -0.003002 0.403790 0.536094 -0.034976 6 H -0.082733 -0.003002 -0.002394 0.432529 -0.034976 0.549113 7 C -0.176413 0.013441 0.019339 -0.055827 -0.027811 -0.095587 8 C 0.069601 -0.008070 0.007607 0.027490 -0.014237 0.011575 9 H 0.014207 -0.000110 -0.000059 -0.065959 -0.003381 0.004222 10 H 0.003371 -0.000071 0.000004 0.009367 -0.000195 0.000237 11 H 0.009273 0.000060 -0.000021 -0.003433 0.000175 0.003323 12 C -0.055827 -0.027811 -0.095587 -0.176413 0.013441 0.019339 13 C 0.027490 -0.014237 0.011575 0.069601 -0.008070 0.007607 14 H -0.065959 -0.003381 0.004222 0.014207 -0.000110 -0.000059 15 H 0.009367 -0.000195 0.000237 0.003371 -0.000071 0.000004 16 H -0.003433 0.000175 0.003323 0.009273 0.000060 -0.000021 7 8 9 10 11 12 1 C -0.176413 0.069601 0.014207 0.003371 0.009273 -0.055827 2 H 0.013441 -0.008070 -0.000110 -0.000071 0.000060 -0.027811 3 H 0.019339 0.007607 -0.000059 0.000004 -0.000021 -0.095587 4 C -0.055827 0.027490 -0.065959 0.009367 -0.003433 -0.176413 5 H -0.027811 -0.014237 -0.003381 -0.000195 0.000175 0.013441 6 H -0.095587 0.011575 0.004222 0.000237 0.003323 0.019339 7 C 5.896783 0.120592 0.316415 -0.091587 -0.142224 0.086882 8 C 0.120592 5.378019 0.015816 0.430262 0.470259 -0.079008 9 H 0.316415 0.015816 0.542603 -0.006178 0.004722 0.007016 10 H -0.091587 0.430262 -0.006178 0.525170 -0.033726 -0.001785 11 H -0.142224 0.470259 0.004722 -0.033726 0.528333 -0.000153 12 C 0.086882 -0.079008 0.007016 -0.001785 -0.000153 5.896783 13 C -0.079008 0.035686 0.003113 0.000657 0.000554 0.120592 14 H 0.007016 0.003113 -0.000059 0.000011 -0.000002 0.316415 15 H -0.001785 0.000657 0.000011 0.000000 0.000000 -0.091587 16 H -0.000153 0.000554 -0.000002 0.000000 0.000000 -0.142224 13 14 15 16 1 C 0.027490 -0.065959 0.009367 -0.003433 2 H -0.014237 -0.003381 -0.000195 0.000175 3 H 0.011575 0.004222 0.000237 0.003323 4 C 0.069601 0.014207 0.003371 0.009273 5 H -0.008070 -0.000110 -0.000071 0.000060 6 H 0.007607 -0.000059 0.000004 -0.000021 7 C -0.079008 0.007016 -0.001785 -0.000153 8 C 0.035686 0.003113 0.000657 0.000554 9 H 0.003113 -0.000059 0.000011 -0.000002 10 H 0.000657 0.000011 0.000000 0.000000 11 H 0.000554 -0.000002 0.000000 0.000000 12 C 0.120592 0.316415 -0.091587 -0.142224 13 C 5.378019 0.015816 0.430262 0.470259 14 H 0.015816 0.542603 -0.006178 0.004722 15 H 0.430262 -0.006178 0.525170 -0.033726 16 H 0.470259 0.004722 -0.033726 0.528333 Mulliken atomic charges: 1 1 C -0.634975 2 H 0.209196 3 H 0.190823 4 C -0.634975 5 H 0.209196 6 H 0.190823 7 C 0.209925 8 C -0.469918 9 H 0.167624 10 H 0.164465 11 H 0.162860 12 C 0.209925 13 C -0.469918 14 H 0.167624 15 H 0.164465 16 H 0.162860 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234956 4 C -0.234956 7 C 0.377549 8 C -0.142593 12 C 0.377549 13 C -0.142593 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2215 Tot= 0.2215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4733 YY= -39.2321 ZZ= -36.9744 XY= -1.3926 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9134 YY= 0.3278 ZZ= 2.5856 XY= -1.3926 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1863 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3822 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4191 XYZ= -1.0320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.5901 YYYY= -835.9865 ZZZZ= -159.6004 XXXY= -99.0805 XXXZ= 0.0000 YYYX= -96.3089 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.2219 XXZZ= -52.3935 YYZZ= -158.2756 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.6665 N-N= 2.164677268409D+02 E-N=-9.755569743820D+02 KE= 2.334426388531D+02 Symmetry A KE= 1.178075287260D+02 Symmetry B KE= 1.156351101271D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007813164 -0.002240934 0.008036312 2 1 0.007607893 0.004881248 -0.000756418 3 1 0.000298309 -0.004610931 -0.007600968 4 6 0.007813164 0.002240934 0.008036312 5 1 -0.007607893 -0.004881248 -0.000756418 6 1 -0.000298309 0.004610931 -0.007600968 7 6 -0.005068312 -0.024509900 -0.008464678 8 6 0.003227985 0.021205811 0.000384228 9 1 -0.001770591 -0.004526214 0.009350393 10 1 0.000240515 0.006113190 0.007503999 11 1 0.001695222 0.004868144 -0.008452868 12 6 0.005068312 0.024509900 -0.008464678 13 6 -0.003227985 -0.021205811 0.000384228 14 1 0.001770591 0.004526214 0.009350393 15 1 -0.000240515 -0.006113190 0.007503999 16 1 -0.001695222 -0.004868144 -0.008452868 ------------------------------------------------------------------- Cartesian Forces: Max 0.024509900 RMS 0.008546916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032577148 RMS 0.006808285 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00636 0.00636 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27207 0.31365 0.31365 Eigenvalues --- 0.35371 0.35371 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62833 0.62833 RFO step: Lambda=-6.38523589D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04251610 RMS(Int)= 0.00019561 Iteration 2 RMS(Cart)= 0.00040414 RMS(Int)= 0.00001860 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001860 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 0.00903 0.00000 0.02509 0.02509 2.07586 R2 2.04963 0.00889 0.00000 0.02463 0.02463 2.07426 R3 2.93906 0.00455 0.00000 0.01632 0.01632 2.95539 R4 2.85322 0.00220 0.00000 0.00688 0.00688 2.86010 R5 2.05077 0.00903 0.00000 0.02509 0.02509 2.07586 R6 2.04963 0.00889 0.00000 0.02463 0.02463 2.07426 R7 2.85322 0.00220 0.00000 0.00688 0.00688 2.86010 R8 2.48766 0.03258 0.00000 0.05133 0.05133 2.53899 R9 2.03274 0.01054 0.00000 0.02836 0.02836 2.06110 R10 2.02849 0.00966 0.00000 0.02580 0.02580 2.05430 R11 2.03104 0.00989 0.00000 0.02654 0.02654 2.05758 R12 2.48766 0.03258 0.00000 0.05133 0.05133 2.53899 R13 2.03274 0.01054 0.00000 0.02836 0.02836 2.06110 R14 2.02849 0.00966 0.00000 0.02580 0.02580 2.05430 R15 2.03104 0.00989 0.00000 0.02654 0.02654 2.05758 A1 1.88407 0.00023 0.00000 -0.00885 -0.00890 1.87517 A2 1.89032 -0.00146 0.00000 -0.00608 -0.00613 1.88419 A3 1.91754 -0.00104 0.00000 -0.00185 -0.00187 1.91568 A4 1.89843 -0.00102 0.00000 -0.00287 -0.00291 1.89553 A5 1.91021 -0.00143 0.00000 -0.00465 -0.00469 1.90551 A6 1.96154 0.00458 0.00000 0.02307 0.02304 1.98458 A7 1.89032 -0.00146 0.00000 -0.00608 -0.00613 1.88419 A8 1.89843 -0.00102 0.00000 -0.00287 -0.00291 1.89553 A9 1.96154 0.00458 0.00000 0.02307 0.02304 1.98458 A10 1.88407 0.00023 0.00000 -0.00885 -0.00890 1.87517 A11 1.91754 -0.00104 0.00000 -0.00185 -0.00187 1.91568 A12 1.91021 -0.00143 0.00000 -0.00465 -0.00469 1.90551 A13 2.17164 0.00184 0.00000 0.00811 0.00811 2.17975 A14 2.02523 -0.00101 0.00000 -0.00460 -0.00460 2.02063 A15 2.08628 -0.00083 0.00000 -0.00350 -0.00350 2.08278 A16 2.12699 0.00060 0.00000 0.00363 0.00363 2.13062 A17 2.12666 0.00009 0.00000 0.00052 0.00052 2.12718 A18 2.02953 -0.00069 0.00000 -0.00414 -0.00414 2.02538 A19 2.17164 0.00184 0.00000 0.00811 0.00811 2.17975 A20 2.02523 -0.00101 0.00000 -0.00460 -0.00460 2.02063 A21 2.08628 -0.00083 0.00000 -0.00350 -0.00350 2.08278 A22 2.12699 0.00060 0.00000 0.00363 0.00363 2.13062 A23 2.12666 0.00009 0.00000 0.00052 0.00052 2.12718 A24 2.02953 -0.00069 0.00000 -0.00414 -0.00414 2.02538 D1 -3.13237 -0.00115 0.00000 -0.01751 -0.01749 3.13333 D2 1.10731 -0.00007 0.00000 -0.00207 -0.00206 1.10525 D3 -1.01070 -0.00053 0.00000 -0.00921 -0.00921 -1.01991 D4 1.10731 -0.00007 0.00000 -0.00207 -0.00206 1.10525 D5 -0.93619 0.00102 0.00000 0.01336 0.01336 -0.92283 D6 -3.05420 0.00056 0.00000 0.00623 0.00621 -3.04799 D7 -1.01070 -0.00053 0.00000 -0.00921 -0.00921 -1.01991 D8 -3.05420 0.00056 0.00000 0.00623 0.00621 -3.04799 D9 1.11097 0.00009 0.00000 -0.00091 -0.00093 1.11004 D10 -2.26731 0.00077 0.00000 0.02285 0.02286 -2.24444 D11 0.88369 0.00072 0.00000 0.02051 0.02052 0.90420 D12 -0.20145 -0.00043 0.00000 0.00817 0.00817 -0.19328 D13 2.94954 -0.00049 0.00000 0.00582 0.00582 2.95537 D14 1.90982 0.00030 0.00000 0.01652 0.01651 1.92632 D15 -1.22237 0.00025 0.00000 0.01417 0.01416 -1.20822 D16 1.90982 0.00030 0.00000 0.01652 0.01651 1.92632 D17 -1.22237 0.00025 0.00000 0.01417 0.01416 -1.20822 D18 -2.26731 0.00077 0.00000 0.02285 0.02286 -2.24444 D19 0.88369 0.00072 0.00000 0.02051 0.02052 0.90420 D20 -0.20145 -0.00043 0.00000 0.00817 0.00817 -0.19328 D21 2.94954 -0.00049 0.00000 0.00582 0.00582 2.95537 D22 -3.12785 0.00005 0.00000 0.00093 0.00093 -3.12692 D23 0.01763 0.00005 0.00000 0.00095 0.00095 0.01858 D24 0.00404 0.00011 0.00000 0.00335 0.00335 0.00739 D25 -3.13367 0.00011 0.00000 0.00337 0.00337 -3.13030 D26 -3.12785 0.00005 0.00000 0.00093 0.00093 -3.12692 D27 0.01763 0.00005 0.00000 0.00095 0.00095 0.01858 D28 0.00404 0.00011 0.00000 0.00335 0.00335 0.00739 D29 -3.13367 0.00011 0.00000 0.00337 0.00337 -3.13030 Item Value Threshold Converged? Maximum Force 0.032577 0.000015 NO RMS Force 0.006808 0.000010 NO Maximum Displacement 0.137203 0.000060 NO RMS Displacement 0.042565 0.000040 NO Predicted change in Energy=-3.249832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607512 -0.492335 -0.738519 2 1 0 1.528554 0.106299 -0.742835 3 1 0 0.587986 -1.072658 -1.670013 4 6 0 -0.607512 0.492335 -0.738519 5 1 0 -1.528554 -0.106299 -0.742835 6 1 0 -0.587986 1.072658 -1.670013 7 6 0 -0.620518 1.442812 0.439233 8 6 0 -0.398338 2.765624 0.361776 9 1 0 -0.821711 0.990798 1.411242 10 1 0 -0.405520 3.404665 1.241169 11 1 0 -0.203760 3.261386 -0.587907 12 6 0 0.620518 -1.442812 0.439233 13 6 0 0.398338 -2.765624 0.361776 14 1 0 0.821711 -0.990798 1.411242 15 1 0 0.405520 -3.404665 1.241169 16 1 0 0.203760 -3.261386 -0.587907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098498 0.000000 3 H 1.097650 1.770386 0.000000 4 C 1.563924 2.170673 2.178555 0.000000 5 H 2.170673 3.064492 2.504646 1.098498 0.000000 6 H 2.178555 2.504646 2.446486 1.097650 1.770386 7 C 2.576811 2.793217 3.498141 1.513498 2.149781 8 C 3.582831 3.464836 4.453471 2.534215 3.278031 9 H 2.977219 3.308493 3.967269 2.217164 2.518590 10 H 4.486870 4.307683 5.432168 3.527270 4.186208 11 H 3.843341 3.602706 4.536712 2.802382 3.622207 12 C 1.513498 2.149781 2.141726 2.576811 2.793217 13 C 2.534215 3.278031 2.651464 3.582831 3.464836 14 H 2.217164 2.518590 3.091190 2.977219 3.308493 15 H 3.527270 4.186208 3.734505 4.486870 4.307683 16 H 2.802382 3.622207 2.471661 3.843341 3.602706 6 7 8 9 10 6 H 0.000000 7 C 2.141726 0.000000 8 C 2.651464 1.343575 0.000000 9 H 3.091190 1.090686 2.104906 0.000000 10 H 3.734505 2.130303 1.087087 2.455380 0.000000 11 H 2.471661 2.129769 1.088824 3.087722 1.845740 12 C 3.498141 3.141178 4.330704 2.991201 5.019351 13 C 4.453471 4.330704 5.588326 4.086637 6.284264 14 H 3.967269 2.991201 4.086637 2.574405 4.566740 15 H 5.432168 5.019351 6.284264 4.566740 6.857460 16 H 4.536712 4.885072 6.131008 4.809289 6.939234 11 12 13 14 15 11 H 0.000000 12 C 4.885072 0.000000 13 C 6.131008 1.343575 0.000000 14 H 4.809289 1.090686 2.104906 0.000000 15 H 6.939234 2.130303 1.087087 2.455380 0.000000 16 H 6.535490 2.129769 1.088824 3.087722 1.845740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600719 -0.500601 0.739675 2 1 0 -1.529866 0.085375 0.743991 3 1 0 -0.573255 -1.080603 1.671169 4 6 0 0.600719 0.500601 0.739675 5 1 0 1.529866 -0.085375 0.743991 6 1 0 0.573255 1.080603 1.671169 7 6 0 0.600719 1.451167 -0.438077 8 6 0 0.360461 2.770815 -0.360620 9 1 0 0.808078 1.001948 -1.410085 10 1 0 0.358899 3.409895 -1.240013 11 1 0 0.159119 3.263868 0.589063 12 6 0 -0.600719 -1.451167 -0.438077 13 6 0 -0.360461 -2.770815 -0.360620 14 1 0 -0.808078 -1.001948 -1.410085 15 1 0 -0.358899 -3.409895 -1.240013 16 1 0 -0.159119 -3.263868 0.589063 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0043770 1.5914375 1.4958575 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6353786265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=13113330. SCF Done: E(RB3LYP) = -234.569632512 A.U. after 10 cycles Convg = 0.3775D-08 -V/T = 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001930605 -0.001430883 0.001941323 2 1 0.000665411 0.000002786 -0.000197614 3 1 -0.000307436 0.000330066 -0.000575888 4 6 0.001930605 0.001430883 0.001941323 5 1 -0.000665411 -0.000002786 -0.000197614 6 1 0.000307436 -0.000330066 -0.000575888 7 6 0.000230358 -0.000287048 -0.001953234 8 6 -0.000476485 -0.001247518 0.000366320 9 1 0.000373215 0.000695215 0.000525169 10 1 -0.000264714 -0.000653090 -0.000021004 11 1 -0.000005483 -0.000592970 -0.000085072 12 6 -0.000230358 0.000287048 -0.001953234 13 6 0.000476485 0.001247518 0.000366320 14 1 -0.000373215 -0.000695215 0.000525169 15 1 0.000264714 0.000653090 -0.000021004 16 1 0.000005483 0.000592970 -0.000085072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953234 RMS 0.000870411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002593371 RMS 0.000720386 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= -2.99D-03 DEPred=-3.25D-03 R= 9.20D-01 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0134D-01 Trust test= 9.20D-01 RLast= 1.34D-01 DXMaxT set to 4.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00632 0.00636 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03196 0.03964 Eigenvalues --- 0.03965 0.05392 0.05405 0.09447 0.09450 Eigenvalues --- 0.12923 0.12935 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21915 0.22000 Eigenvalues --- 0.22000 0.22067 0.27371 0.31240 0.31365 Eigenvalues --- 0.34994 0.35371 0.35428 0.35442 0.36479 Eigenvalues --- 0.36521 0.36633 0.36672 0.36800 0.37144 Eigenvalues --- 0.62833 0.67157 RFO step: Lambda=-1.57702484D-04 EMin= 2.29954074D-03 Quartic linear search produced a step of -0.04419. Iteration 1 RMS(Cart)= 0.01653591 RMS(Int)= 0.00009129 Iteration 2 RMS(Cart)= 0.00015175 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000321 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07586 0.00056 -0.00111 0.00309 0.00198 2.07784 R2 2.07426 0.00032 -0.00109 0.00241 0.00132 2.07558 R3 2.95539 -0.00173 -0.00072 -0.00507 -0.00579 2.94960 R4 2.86010 -0.00222 -0.00030 -0.00632 -0.00663 2.85347 R5 2.07586 0.00056 -0.00111 0.00309 0.00198 2.07784 R6 2.07426 0.00032 -0.00109 0.00241 0.00132 2.07558 R7 2.86010 -0.00222 -0.00030 -0.00632 -0.00663 2.85347 R8 2.53899 -0.00259 -0.00227 -0.00068 -0.00295 2.53604 R9 2.06110 0.00011 -0.00125 0.00207 0.00082 2.06192 R10 2.05430 -0.00040 -0.00114 0.00059 -0.00055 2.05374 R11 2.05758 -0.00020 -0.00117 0.00115 -0.00002 2.05756 R12 2.53899 -0.00259 -0.00227 -0.00068 -0.00295 2.53604 R13 2.06110 0.00011 -0.00125 0.00207 0.00082 2.06192 R14 2.05430 -0.00040 -0.00114 0.00059 -0.00055 2.05374 R15 2.05758 -0.00020 -0.00117 0.00115 -0.00002 2.05756 A1 1.87517 -0.00007 0.00039 -0.00238 -0.00199 1.87318 A2 1.88419 0.00018 0.00027 0.00015 0.00043 1.88462 A3 1.91568 -0.00028 0.00008 -0.00215 -0.00207 1.91361 A4 1.89553 -0.00051 0.00013 -0.00343 -0.00331 1.89222 A5 1.90551 0.00049 0.00021 0.00486 0.00507 1.91058 A6 1.98458 0.00017 -0.00102 0.00260 0.00158 1.98616 A7 1.88419 0.00018 0.00027 0.00015 0.00043 1.88462 A8 1.89553 -0.00051 0.00013 -0.00343 -0.00331 1.89222 A9 1.98458 0.00017 -0.00102 0.00260 0.00158 1.98616 A10 1.87517 -0.00007 0.00039 -0.00238 -0.00199 1.87318 A11 1.91568 -0.00028 0.00008 -0.00215 -0.00207 1.91361 A12 1.90551 0.00049 0.00021 0.00486 0.00507 1.91058 A13 2.17975 -0.00035 -0.00036 -0.00100 -0.00136 2.17839 A14 2.02063 0.00108 0.00020 0.00590 0.00610 2.02673 A15 2.08278 -0.00074 0.00015 -0.00488 -0.00473 2.07805 A16 2.13062 -0.00038 -0.00016 -0.00206 -0.00222 2.12840 A17 2.12718 -0.00039 -0.00002 -0.00227 -0.00230 2.12488 A18 2.02538 0.00077 0.00018 0.00432 0.00451 2.02989 A19 2.17975 -0.00035 -0.00036 -0.00100 -0.00136 2.17839 A20 2.02063 0.00108 0.00020 0.00590 0.00610 2.02673 A21 2.08278 -0.00074 0.00015 -0.00488 -0.00473 2.07805 A22 2.13062 -0.00038 -0.00016 -0.00206 -0.00222 2.12840 A23 2.12718 -0.00039 -0.00002 -0.00227 -0.00230 2.12488 A24 2.02538 0.00077 0.00018 0.00432 0.00451 2.02989 D1 3.13333 -0.00015 0.00077 -0.02264 -0.02186 3.11147 D2 1.10525 0.00011 0.00009 -0.01810 -0.01801 1.08724 D3 -1.01991 -0.00026 0.00041 -0.02356 -0.02315 -1.04306 D4 1.10525 0.00011 0.00009 -0.01810 -0.01801 1.08724 D5 -0.92283 0.00036 -0.00059 -0.01356 -0.01415 -0.93699 D6 -3.04799 -0.00001 -0.00027 -0.01902 -0.01930 -3.06729 D7 -1.01991 -0.00026 0.00041 -0.02356 -0.02315 -1.04306 D8 -3.04799 -0.00001 -0.00027 -0.01902 -0.01930 -3.06729 D9 1.11004 -0.00037 0.00004 -0.02449 -0.02444 1.08560 D10 -2.24444 0.00024 -0.00101 0.02829 0.02729 -2.21716 D11 0.90420 0.00019 -0.00091 0.02503 0.02412 0.92833 D12 -0.19328 0.00028 -0.00036 0.02701 0.02665 -0.16663 D13 2.95537 0.00023 -0.00026 0.02375 0.02348 2.97885 D14 1.92632 0.00010 -0.00073 0.02789 0.02716 1.95349 D15 -1.20822 0.00004 -0.00063 0.02463 0.02400 -1.18421 D16 1.92632 0.00010 -0.00073 0.02789 0.02716 1.95349 D17 -1.20822 0.00004 -0.00063 0.02463 0.02400 -1.18421 D18 -2.24444 0.00024 -0.00101 0.02829 0.02729 -2.21716 D19 0.90420 0.00019 -0.00091 0.02503 0.02412 0.92833 D20 -0.19328 0.00028 -0.00036 0.02701 0.02665 -0.16663 D21 2.95537 0.00023 -0.00026 0.02375 0.02348 2.97885 D22 -3.12692 -0.00017 -0.00004 -0.00576 -0.00580 -3.13272 D23 0.01858 -0.00010 -0.00004 -0.00361 -0.00364 0.01494 D24 0.00739 -0.00011 -0.00015 -0.00236 -0.00251 0.00488 D25 -3.13030 -0.00004 -0.00015 -0.00020 -0.00035 -3.13065 D26 -3.12692 -0.00017 -0.00004 -0.00576 -0.00580 -3.13272 D27 0.01858 -0.00010 -0.00004 -0.00361 -0.00364 0.01494 D28 0.00739 -0.00011 -0.00015 -0.00236 -0.00251 0.00488 D29 -3.13030 -0.00004 -0.00015 -0.00020 -0.00035 -3.13065 Item Value Threshold Converged? Maximum Force 0.002593 0.000015 NO RMS Force 0.000720 0.000010 NO Maximum Displacement 0.042250 0.000060 NO RMS Displacement 0.016535 0.000040 NO Predicted change in Energy=-9.055580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599895 -0.499197 -0.744287 2 1 0 1.529693 0.087513 -0.760038 3 1 0 0.565628 -1.082845 -1.674100 4 6 0 -0.599895 0.499197 -0.744287 5 1 0 -1.529693 -0.087513 -0.760038 6 1 0 -0.565628 1.082845 -1.674100 7 6 0 -0.611782 1.437499 0.438728 8 6 0 -0.402218 2.761207 0.368849 9 1 0 -0.803515 0.981825 1.411426 10 1 0 -0.413360 3.392695 1.253280 11 1 0 -0.216916 3.262615 -0.579714 12 6 0 0.611782 -1.437499 0.438728 13 6 0 0.402218 -2.761207 0.368849 14 1 0 0.803515 -0.981825 1.411426 15 1 0 0.413360 -3.392695 1.253280 16 1 0 0.216916 -3.262615 -0.579714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099546 0.000000 3 H 1.098349 1.770499 0.000000 4 C 1.560861 2.169073 2.173903 0.000000 5 H 2.169073 3.064389 2.493304 1.099546 0.000000 6 H 2.173903 2.493304 2.443348 1.098349 1.770499 7 C 2.572640 2.800967 3.493203 1.509992 2.145987 8 C 3.587972 3.486447 4.459496 2.528801 3.265086 9 H 2.968179 3.310425 3.957004 2.218443 2.527068 10 H 4.490411 4.330490 5.436766 3.520994 4.172709 11 H 3.852985 3.628282 4.548964 2.794679 3.602673 12 C 1.509992 2.145987 2.142884 2.572640 2.800967 13 C 2.528801 3.265086 2.649008 3.587972 3.486447 14 H 2.218443 2.527068 3.096331 2.968179 3.310425 15 H 3.520994 4.172709 3.732043 4.490411 4.330490 16 H 2.794679 3.602673 2.463874 3.852985 3.628282 6 7 8 9 10 6 H 0.000000 7 C 2.142884 0.000000 8 C 2.649008 1.342014 0.000000 9 H 3.096331 1.091120 2.101001 0.000000 10 H 3.732043 2.127360 1.086793 2.447351 0.000000 11 H 2.463874 2.127014 1.088815 3.083948 1.848074 12 C 3.493203 3.124535 4.319978 2.966873 5.004517 13 C 4.459496 4.319978 5.580697 4.068298 6.270399 14 H 3.957004 2.966873 4.068298 2.537414 4.543372 15 H 5.436766 5.004517 6.270399 4.543372 6.835568 16 H 4.548964 4.880065 6.129399 4.798040 6.931830 11 12 13 14 15 11 H 0.000000 12 C 4.880065 0.000000 13 C 6.129399 1.342014 0.000000 14 H 4.798040 1.091120 2.101001 0.000000 15 H 6.931830 2.127360 1.086793 2.447351 0.000000 16 H 6.539635 2.127014 1.088815 3.083948 1.848074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593524 -0.506756 0.745617 2 1 0 -1.530679 0.068129 0.761368 3 1 0 -0.551866 -1.089923 1.675430 4 6 0 0.593524 0.506756 0.745617 5 1 0 1.530679 -0.068129 0.761368 6 1 0 0.551866 1.089923 1.675430 7 6 0 0.593524 1.445133 -0.437398 8 6 0 0.367210 2.766081 -0.367519 9 1 0 0.791014 0.991925 -1.410096 10 1 0 0.370351 3.397659 -1.251950 11 1 0 0.175571 3.265100 0.581044 12 6 0 -0.593524 -1.445133 -0.437398 13 6 0 -0.367210 -2.766081 -0.367519 14 1 0 -0.791014 -0.991925 -1.410096 15 1 0 -0.370351 -3.397659 -1.251950 16 1 0 -0.175571 -3.265100 0.581044 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0127687 1.5985929 1.4980650 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9067632393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=13113330. SCF Done: E(RB3LYP) = -234.569746218 A.U. after 10 cycles Convg = 0.2109D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000648220 -0.000367384 0.000693675 2 1 0.000220486 -0.000072210 -0.000223953 3 1 0.000014743 0.000070353 0.000097005 4 6 0.000648220 0.000367384 0.000693675 5 1 -0.000220486 0.000072210 -0.000223953 6 1 -0.000014743 -0.000070353 0.000097005 7 6 -0.000057907 -0.000112795 -0.000653499 8 6 -0.000273179 0.000235133 0.000148837 9 1 0.000251936 0.000227272 -0.000083026 10 1 -0.000058866 -0.000223239 -0.000121419 11 1 0.000031591 -0.000223982 0.000142380 12 6 0.000057907 0.000112795 -0.000653499 13 6 0.000273179 -0.000235133 0.000148837 14 1 -0.000251936 -0.000227272 -0.000083026 15 1 0.000058866 0.000223239 -0.000121419 16 1 -0.000031591 0.000223982 0.000142380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693675 RMS 0.000289512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000615495 RMS 0.000200730 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= -1.14D-04 DEPred=-9.06D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 6.7496D-01 3.2976D-01 Trust test= 1.26D+00 RLast= 1.10D-01 DXMaxT set to 4.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00419 0.00636 0.01684 0.01692 Eigenvalues --- 0.03155 0.03194 0.03195 0.03204 0.03952 Eigenvalues --- 0.04018 0.05238 0.05406 0.09459 0.09583 Eigenvalues --- 0.12934 0.13311 0.15228 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21592 0.21998 Eigenvalues --- 0.22000 0.22501 0.28008 0.31298 0.31365 Eigenvalues --- 0.35106 0.35371 0.35442 0.35576 0.36521 Eigenvalues --- 0.36601 0.36633 0.36766 0.36800 0.37063 Eigenvalues --- 0.62833 0.67116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.64731872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42373 -0.42373 Iteration 1 RMS(Cart)= 0.02410317 RMS(Int)= 0.00017875 Iteration 2 RMS(Cart)= 0.00034485 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000383 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07784 0.00015 0.00084 0.00064 0.00148 2.07932 R2 2.07558 -0.00012 0.00056 -0.00038 0.00018 2.07576 R3 2.94960 -0.00006 -0.00245 0.00065 -0.00181 2.94779 R4 2.85347 -0.00050 -0.00281 -0.00133 -0.00414 2.84933 R5 2.07784 0.00015 0.00084 0.00064 0.00148 2.07932 R6 2.07558 -0.00012 0.00056 -0.00038 0.00018 2.07576 R7 2.85347 -0.00050 -0.00281 -0.00133 -0.00414 2.84933 R8 2.53604 -0.00026 -0.00125 0.00042 -0.00083 2.53521 R9 2.06192 -0.00021 0.00035 -0.00062 -0.00027 2.06164 R10 2.05374 -0.00023 -0.00023 -0.00051 -0.00075 2.05299 R11 2.05756 -0.00022 -0.00001 -0.00056 -0.00057 2.05700 R12 2.53604 -0.00026 -0.00125 0.00042 -0.00083 2.53521 R13 2.06192 -0.00021 0.00035 -0.00062 -0.00027 2.06164 R14 2.05374 -0.00023 -0.00023 -0.00051 -0.00075 2.05299 R15 2.05756 -0.00022 -0.00001 -0.00056 -0.00057 2.05700 A1 1.87318 -0.00001 -0.00084 -0.00277 -0.00362 1.86957 A2 1.88462 -0.00014 0.00018 0.00000 0.00017 1.88479 A3 1.91361 -0.00013 -0.00088 0.00070 -0.00018 1.91343 A4 1.89222 -0.00012 -0.00140 -0.00030 -0.00171 1.89051 A5 1.91058 -0.00024 0.00215 -0.00291 -0.00076 1.90982 A6 1.98616 0.00062 0.00067 0.00488 0.00554 1.99170 A7 1.88462 -0.00014 0.00018 0.00000 0.00017 1.88479 A8 1.89222 -0.00012 -0.00140 -0.00030 -0.00171 1.89051 A9 1.98616 0.00062 0.00067 0.00488 0.00554 1.99170 A10 1.87318 -0.00001 -0.00084 -0.00277 -0.00362 1.86957 A11 1.91361 -0.00013 -0.00088 0.00070 -0.00018 1.91343 A12 1.91058 -0.00024 0.00215 -0.00291 -0.00076 1.90982 A13 2.17839 0.00018 -0.00058 0.00148 0.00090 2.17929 A14 2.02673 0.00010 0.00259 0.00026 0.00284 2.02958 A15 2.07805 -0.00028 -0.00200 -0.00173 -0.00373 2.07432 A16 2.12840 -0.00008 -0.00094 -0.00037 -0.00131 2.12709 A17 2.12488 -0.00009 -0.00097 -0.00048 -0.00146 2.12342 A18 2.02989 0.00017 0.00191 0.00087 0.00277 2.03266 A19 2.17839 0.00018 -0.00058 0.00148 0.00090 2.17929 A20 2.02673 0.00010 0.00259 0.00026 0.00284 2.02958 A21 2.07805 -0.00028 -0.00200 -0.00173 -0.00373 2.07432 A22 2.12840 -0.00008 -0.00094 -0.00037 -0.00131 2.12709 A23 2.12488 -0.00009 -0.00097 -0.00048 -0.00146 2.12342 A24 2.02989 0.00017 0.00191 0.00087 0.00277 2.03266 D1 3.11147 -0.00018 -0.00926 0.00892 -0.00035 3.11112 D2 1.08724 -0.00003 -0.00763 0.01234 0.00471 1.09195 D3 -1.04306 -0.00004 -0.00981 0.01303 0.00322 -1.03984 D4 1.08724 -0.00003 -0.00763 0.01234 0.00471 1.09195 D5 -0.93699 0.00013 -0.00600 0.01576 0.00976 -0.92723 D6 -3.06729 0.00011 -0.00818 0.01644 0.00827 -3.05902 D7 -1.04306 -0.00004 -0.00981 0.01303 0.00322 -1.03984 D8 -3.06729 0.00011 -0.00818 0.01644 0.00827 -3.05902 D9 1.08560 0.00010 -0.01036 0.01713 0.00678 1.09238 D10 -2.21716 0.00027 0.01156 0.02706 0.03863 -2.17853 D11 0.92833 0.00023 0.01022 0.02444 0.03466 0.96299 D12 -0.16663 0.00003 0.01129 0.02241 0.03370 -0.13293 D13 2.97885 -0.00001 0.00995 0.01979 0.02973 3.00858 D14 1.95349 0.00012 0.01151 0.02322 0.03474 1.98823 D15 -1.18421 0.00009 0.01017 0.02060 0.03077 -1.15345 D16 1.95349 0.00012 0.01151 0.02322 0.03474 1.98823 D17 -1.18421 0.00009 0.01017 0.02060 0.03077 -1.15345 D18 -2.21716 0.00027 0.01156 0.02706 0.03863 -2.17853 D19 0.92833 0.00023 0.01022 0.02444 0.03466 0.96299 D20 -0.16663 0.00003 0.01129 0.02241 0.03370 -0.13293 D21 2.97885 -0.00001 0.00995 0.01979 0.02973 3.00858 D22 -3.13272 -0.00005 -0.00246 -0.00232 -0.00477 -3.13749 D23 0.01494 -0.00009 -0.00154 -0.00424 -0.00578 0.00916 D24 0.00488 -0.00002 -0.00106 0.00038 -0.00069 0.00419 D25 -3.13065 -0.00005 -0.00015 -0.00155 -0.00170 -3.13235 D26 -3.13272 -0.00005 -0.00246 -0.00232 -0.00477 -3.13749 D27 0.01494 -0.00009 -0.00154 -0.00424 -0.00578 0.00916 D28 0.00488 -0.00002 -0.00106 0.00038 -0.00069 0.00419 D29 -3.13065 -0.00005 -0.00015 -0.00155 -0.00170 -3.13235 Item Value Threshold Converged? Maximum Force 0.000615 0.000015 NO RMS Force 0.000201 0.000010 NO Maximum Displacement 0.073196 0.000060 NO RMS Displacement 0.023978 0.000040 NO Predicted change in Energy=-3.740103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592944 -0.506699 -0.735340 2 1 0 1.531110 0.068030 -0.751283 3 1 0 0.552458 -1.085488 -1.668047 4 6 0 -0.592944 0.506699 -0.735340 5 1 0 -1.531110 -0.068030 -0.751283 6 1 0 -0.552458 1.085488 -1.668047 7 6 0 -0.596894 1.450375 0.440637 8 6 0 -0.411480 2.776643 0.360257 9 1 0 -0.764782 1.000737 1.420364 10 1 0 -0.420240 3.411577 1.241756 11 1 0 -0.248709 3.274024 -0.594198 12 6 0 0.596894 -1.450375 0.440637 13 6 0 0.411480 -2.776643 0.360257 14 1 0 0.764782 -1.000737 1.420364 15 1 0 0.420240 -3.411577 1.241756 16 1 0 0.248709 -3.274024 -0.594198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100329 0.000000 3 H 1.098444 1.768847 0.000000 4 C 1.559906 2.168938 2.171853 0.000000 5 H 2.168938 3.065241 2.493378 1.100329 0.000000 6 H 2.171853 2.493378 2.435975 1.098444 1.768847 7 C 2.574641 2.803561 3.492586 1.507800 2.144525 8 C 3.604100 3.513654 4.467578 2.527036 3.252885 9 H 2.960209 3.295013 3.952940 2.218256 2.538812 10 H 4.504257 4.354225 5.443958 3.518103 4.160997 11 H 3.875844 3.670263 4.560741 2.792222 3.583092 12 C 1.507800 2.144525 2.140482 2.574641 2.803561 13 C 2.527036 3.252885 2.644598 3.604100 3.513654 14 H 2.218256 2.538812 3.096860 2.960209 3.295013 15 H 3.518103 4.160997 3.727616 4.504257 4.354225 16 H 2.792222 3.583092 2.456645 3.875844 3.670263 6 7 8 9 10 6 H 0.000000 7 C 2.140482 0.000000 8 C 2.644598 1.341576 0.000000 9 H 3.096860 1.090975 2.098212 0.000000 10 H 3.727616 2.125867 1.086397 2.441877 0.000000 11 H 2.456645 2.125514 1.088515 3.081010 1.849073 12 C 3.492586 3.136795 4.346374 2.970181 5.031395 13 C 4.467578 4.346374 5.613934 4.095854 6.305781 14 H 3.952940 2.970181 4.095854 2.519020 4.572164 15 H 5.443958 5.031395 6.305781 4.572164 6.874724 16 H 4.560741 4.909774 6.160958 4.833136 6.965305 11 12 13 14 15 11 H 0.000000 12 C 4.909774 0.000000 13 C 6.160958 1.341576 0.000000 14 H 4.833136 1.090975 2.098212 0.000000 15 H 6.965305 2.125867 1.086397 2.441877 0.000000 16 H 6.566914 2.125514 1.088515 3.081010 1.849073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590818 -0.509176 0.737162 2 1 0 -1.531381 0.061621 0.753105 3 1 0 -0.547910 -1.087791 1.669869 4 6 0 0.590818 0.509176 0.737162 5 1 0 1.531381 -0.061621 0.753105 6 1 0 0.547910 1.087791 1.669869 7 6 0 0.590818 1.452861 -0.438814 8 6 0 0.399855 2.778341 -0.358434 9 1 0 0.760587 1.003929 -1.418541 10 1 0 0.405957 3.413306 -1.239933 11 1 0 0.235004 3.275036 0.596020 12 6 0 -0.590818 -1.452861 -0.438814 13 6 0 -0.399855 -2.778341 -0.358434 14 1 0 -0.760587 -1.003929 -1.418541 15 1 0 -0.405957 -3.413306 -1.239933 16 1 0 -0.235004 -3.275036 0.596020 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2421092 1.5832508 1.4837453 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7774770060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=13113330. SCF Done: E(RB3LYP) = -234.569791420 A.U. after 10 cycles Convg = 0.2820D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000084539 0.000360326 -0.000362227 2 1 -0.000087164 -0.000093108 -0.000020639 3 1 0.000011695 -0.000020380 0.000134037 4 6 -0.000084539 -0.000360326 -0.000362227 5 1 0.000087164 0.000093108 -0.000020639 6 1 -0.000011695 0.000020380 0.000134037 7 6 -0.000011938 0.000020006 0.000407146 8 6 -0.000058146 0.000310661 -0.000105913 9 1 0.000101625 -0.000141862 -0.000083993 10 1 0.000006458 0.000076979 -0.000059463 11 1 0.000027735 0.000093171 0.000091052 12 6 0.000011938 -0.000020006 0.000407146 13 6 0.000058146 -0.000310661 -0.000105913 14 1 -0.000101625 0.000141862 -0.000083993 15 1 -0.000006458 -0.000076979 -0.000059463 16 1 -0.000027735 -0.000093171 0.000091052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407146 RMS 0.000164008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000476389 RMS 0.000131004 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= -4.52D-05 DEPred=-3.74D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 6.7496D-01 3.6006D-01 Trust test= 1.21D+00 RLast= 1.20D-01 DXMaxT set to 4.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00248 0.00267 0.00636 0.01683 0.01688 Eigenvalues --- 0.03152 0.03194 0.03195 0.03204 0.03913 Eigenvalues --- 0.03991 0.05376 0.05396 0.09513 0.09633 Eigenvalues --- 0.12971 0.13389 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16979 0.21997 0.22000 Eigenvalues --- 0.22087 0.22459 0.27926 0.31365 0.33560 Eigenvalues --- 0.35347 0.35371 0.35442 0.35957 0.36521 Eigenvalues --- 0.36602 0.36633 0.36800 0.36818 0.38109 Eigenvalues --- 0.62833 0.68628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.35953675D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31600 -0.37652 0.06052 Iteration 1 RMS(Cart)= 0.01280493 RMS(Int)= 0.00006565 Iteration 2 RMS(Cart)= 0.00012122 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07932 -0.00012 0.00035 -0.00027 0.00008 2.07940 R2 2.07576 -0.00010 -0.00002 -0.00009 -0.00011 2.07564 R3 2.94779 0.00003 -0.00022 -0.00066 -0.00088 2.94691 R4 2.84933 0.00042 -0.00091 0.00117 0.00026 2.84959 R5 2.07932 -0.00012 0.00035 -0.00027 0.00008 2.07940 R6 2.07576 -0.00010 -0.00002 -0.00009 -0.00011 2.07564 R7 2.84933 0.00042 -0.00091 0.00117 0.00026 2.84959 R8 2.53521 0.00048 -0.00008 0.00065 0.00056 2.53577 R9 2.06164 -0.00003 -0.00014 0.00016 0.00003 2.06167 R10 2.05299 0.00000 -0.00020 0.00007 -0.00013 2.05286 R11 2.05700 -0.00003 -0.00018 0.00004 -0.00014 2.05686 R12 2.53521 0.00048 -0.00008 0.00065 0.00056 2.53577 R13 2.06164 -0.00003 -0.00014 0.00016 0.00003 2.06167 R14 2.05299 0.00000 -0.00020 0.00007 -0.00013 2.05286 R15 2.05700 -0.00003 -0.00018 0.00004 -0.00014 2.05686 A1 1.86957 -0.00001 -0.00102 0.00032 -0.00070 1.86887 A2 1.88479 -0.00002 0.00003 -0.00018 -0.00015 1.88464 A3 1.91343 0.00003 0.00007 -0.00036 -0.00029 1.91314 A4 1.89051 0.00012 -0.00034 0.00095 0.00061 1.89112 A5 1.90982 -0.00007 -0.00055 0.00034 -0.00021 1.90962 A6 1.99170 -0.00005 0.00166 -0.00099 0.00066 1.99236 A7 1.88479 -0.00002 0.00003 -0.00018 -0.00015 1.88464 A8 1.89051 0.00012 -0.00034 0.00095 0.00061 1.89112 A9 1.99170 -0.00005 0.00166 -0.00099 0.00066 1.99236 A10 1.86957 -0.00001 -0.00102 0.00032 -0.00070 1.86887 A11 1.91343 0.00003 0.00007 -0.00036 -0.00029 1.91314 A12 1.90982 -0.00007 -0.00055 0.00034 -0.00021 1.90962 A13 2.17929 0.00009 0.00037 0.00009 0.00045 2.17974 A14 2.02958 -0.00021 0.00053 -0.00086 -0.00033 2.02925 A15 2.07432 0.00012 -0.00089 0.00077 -0.00012 2.07420 A16 2.12709 0.00005 -0.00028 0.00017 -0.00011 2.12698 A17 2.12342 0.00011 -0.00032 0.00067 0.00035 2.12377 A18 2.03266 -0.00015 0.00060 -0.00085 -0.00024 2.03242 A19 2.17929 0.00009 0.00037 0.00009 0.00045 2.17974 A20 2.02958 -0.00021 0.00053 -0.00086 -0.00033 2.02925 A21 2.07432 0.00012 -0.00089 0.00077 -0.00012 2.07420 A22 2.12709 0.00005 -0.00028 0.00017 -0.00011 2.12698 A23 2.12342 0.00011 -0.00032 0.00067 0.00035 2.12377 A24 2.03266 -0.00015 0.00060 -0.00085 -0.00024 2.03242 D1 3.11112 0.00003 0.00121 -0.00004 0.00118 3.11230 D2 1.09195 -0.00001 0.00258 -0.00082 0.00176 1.09371 D3 -1.03984 0.00003 0.00242 -0.00129 0.00113 -1.03871 D4 1.09195 -0.00001 0.00258 -0.00082 0.00176 1.09371 D5 -0.92723 -0.00004 0.00394 -0.00160 0.00234 -0.92489 D6 -3.05902 -0.00001 0.00378 -0.00207 0.00171 -3.05731 D7 -1.03984 0.00003 0.00242 -0.00129 0.00113 -1.03871 D8 -3.05902 -0.00001 0.00378 -0.00207 0.00171 -3.05731 D9 1.09238 0.00003 0.00362 -0.00254 0.00108 1.09346 D10 -2.17853 0.00006 0.01056 0.01014 0.02069 -2.15783 D11 0.96299 0.00006 0.00949 0.01011 0.01961 0.98259 D12 -0.13293 0.00003 0.00904 0.01052 0.01956 -0.11337 D13 3.00858 0.00002 0.00797 0.01049 0.01847 3.02705 D14 1.98823 0.00009 0.00933 0.01132 0.02065 2.00888 D15 -1.15345 0.00009 0.00827 0.01129 0.01956 -1.13388 D16 1.98823 0.00009 0.00933 0.01132 0.02065 2.00888 D17 -1.15345 0.00009 0.00827 0.01129 0.01956 -1.13388 D18 -2.17853 0.00006 0.01056 0.01014 0.02069 -2.15783 D19 0.96299 0.00006 0.00949 0.01011 0.01961 0.98259 D20 -0.13293 0.00003 0.00904 0.01052 0.01956 -0.11337 D21 3.00858 0.00002 0.00797 0.01049 0.01847 3.02705 D22 -3.13749 -0.00001 -0.00116 -0.00068 -0.00184 -3.13933 D23 0.00916 -0.00002 -0.00161 -0.00058 -0.00218 0.00697 D24 0.00419 -0.00001 -0.00007 -0.00066 -0.00073 0.00346 D25 -3.13235 -0.00002 -0.00052 -0.00055 -0.00107 -3.13342 D26 -3.13749 -0.00001 -0.00116 -0.00068 -0.00184 -3.13933 D27 0.00916 -0.00002 -0.00161 -0.00058 -0.00218 0.00697 D28 0.00419 -0.00001 -0.00007 -0.00066 -0.00073 0.00346 D29 -3.13235 -0.00002 -0.00052 -0.00055 -0.00107 -3.13342 Item Value Threshold Converged? Maximum Force 0.000476 0.000015 NO RMS Force 0.000131 0.000010 NO Maximum Displacement 0.048033 0.000060 NO RMS Displacement 0.012781 0.000040 NO Predicted change in Energy=-7.403350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589360 -0.510507 -0.733970 2 1 0 1.531311 0.058094 -0.749299 3 1 0 0.546261 -1.088502 -1.666982 4 6 0 -0.589360 0.510507 -0.733970 5 1 0 -1.531311 -0.058094 -0.749299 6 1 0 -0.546261 1.088502 -1.666982 7 6 0 -0.587395 1.455190 0.441378 8 6 0 -0.415983 2.783471 0.358239 9 1 0 -0.739364 1.004571 1.423267 10 1 0 -0.421373 3.418718 1.239452 11 1 0 -0.268304 3.282090 -0.597940 12 6 0 0.587395 -1.455190 0.441378 13 6 0 0.415983 -2.783471 0.358239 14 1 0 0.739364 -1.004571 1.423267 15 1 0 0.421373 -3.418718 1.239452 16 1 0 0.268304 -3.282090 -0.597940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100370 0.000000 3 H 1.098383 1.768374 0.000000 4 C 1.559440 2.168446 2.171860 0.000000 5 H 2.168446 3.064825 2.494030 1.100370 0.000000 6 H 2.171860 2.494030 2.435765 1.098383 1.768374 7 C 2.574910 2.803302 3.492954 1.507937 2.144462 8 C 3.613022 3.527927 4.474327 2.527715 3.247320 9 H 2.952057 3.282046 3.947584 2.218168 2.544893 10 H 4.511628 4.365994 5.449652 3.518566 4.156359 11 H 3.890743 3.695358 4.572575 2.793430 3.574203 12 C 1.507937 2.144462 2.140405 2.574910 2.803302 13 C 2.527715 3.247320 2.644128 3.613022 3.527927 14 H 2.218168 2.544893 3.097413 2.952057 3.282046 15 H 3.518566 4.156359 3.727313 4.511628 4.365994 16 H 2.793430 3.574203 2.456000 3.890743 3.695358 6 7 8 9 10 6 H 0.000000 7 C 2.140405 0.000000 8 C 2.644128 1.341874 0.000000 9 H 3.097413 1.090988 2.098414 0.000000 10 H 3.727313 2.126012 1.086326 2.441928 0.000000 11 H 2.456000 2.125927 1.088443 3.081276 1.848813 12 C 3.492954 3.138541 4.356595 2.962232 5.040785 13 C 4.474327 4.356595 5.628766 4.101021 6.320194 14 H 3.947584 2.962232 4.101021 2.494652 4.576744 15 H 5.449652 5.040785 6.320194 4.576744 6.889177 16 H 4.572575 4.924857 6.178475 4.845217 6.982298 11 12 13 14 15 11 H 0.000000 12 C 4.924857 0.000000 13 C 6.178475 1.341874 0.000000 14 H 4.845217 1.090988 2.098414 0.000000 15 H 6.982298 2.126012 1.086326 2.441928 0.000000 16 H 6.586076 2.125927 1.088443 3.081276 1.848813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590421 -0.509280 0.735813 2 1 0 -1.531187 0.061280 0.751142 3 1 0 -0.548524 -1.087363 1.668824 4 6 0 0.590421 0.509280 0.735813 5 1 0 1.531187 -0.061280 0.751142 6 1 0 0.548524 1.087363 1.668824 7 6 0 0.590421 1.453965 -0.439536 8 6 0 0.421772 2.782599 -0.356396 9 1 0 0.741452 1.003031 -1.421424 10 1 0 0.428484 3.417834 -1.237610 11 1 0 0.275130 3.281524 0.599783 12 6 0 -0.590421 -1.453965 -0.439536 13 6 0 -0.421772 -2.782599 -0.356396 14 1 0 -0.741452 -1.003031 -1.421424 15 1 0 -0.428484 -3.417834 -1.237610 16 1 0 -0.275130 -3.281524 0.599783 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3311692 1.5772158 1.4771801 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6902857256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=13113330. SCF Done: E(RB3LYP) = -234.569800927 A.U. after 10 cycles Convg = 0.1891D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000188770 0.000327236 -0.000315273 2 1 -0.000034072 -0.000071403 0.000024067 3 1 0.000012093 -0.000041554 0.000106468 4 6 -0.000188770 -0.000327236 -0.000315273 5 1 0.000034072 0.000071403 0.000024067 6 1 -0.000012093 0.000041554 0.000106468 7 6 0.000052473 0.000264249 0.000330985 8 6 -0.000043159 -0.000080419 -0.000087182 9 1 0.000013068 -0.000072152 -0.000088785 10 1 0.000012226 0.000084951 -0.000005907 11 1 0.000012643 0.000070303 0.000035626 12 6 -0.000052473 -0.000264249 0.000330985 13 6 0.000043159 0.000080419 -0.000087182 14 1 -0.000013068 0.000072152 -0.000088785 15 1 -0.000012226 -0.000084951 -0.000005907 16 1 -0.000012643 -0.000070303 0.000035626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330985 RMS 0.000142486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000311145 RMS 0.000074139 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= -9.51D-06 DEPred=-7.40D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 6.88D-02 DXNew= 6.7496D-01 2.0651D-01 Trust test= 1.28D+00 RLast= 6.88D-02 DXMaxT set to 4.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00286 0.00636 0.01684 0.01688 Eigenvalues --- 0.03154 0.03194 0.03194 0.03203 0.03908 Eigenvalues --- 0.04051 0.05393 0.05426 0.09522 0.09659 Eigenvalues --- 0.12976 0.13336 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16413 0.21996 0.22000 Eigenvalues --- 0.22035 0.22841 0.28077 0.31365 0.32636 Eigenvalues --- 0.35290 0.35371 0.35442 0.35667 0.36521 Eigenvalues --- 0.36633 0.36634 0.36800 0.36877 0.37686 Eigenvalues --- 0.62833 0.67335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.08817746D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35467 -0.32535 -0.13313 0.10381 Iteration 1 RMS(Cart)= 0.00718617 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 ClnCor: largest displacement from symmetrization is 3.76D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07940 -0.00007 -0.00013 -0.00002 -0.00015 2.07924 R2 2.07564 -0.00007 -0.00017 -0.00003 -0.00020 2.07545 R3 2.94691 0.00013 0.00024 -0.00010 0.00013 2.94705 R4 2.84959 0.00031 0.00066 0.00037 0.00102 2.85061 R5 2.07940 -0.00007 -0.00013 -0.00002 -0.00015 2.07924 R6 2.07564 -0.00007 -0.00017 -0.00003 -0.00020 2.07545 R7 2.84959 0.00031 0.00066 0.00037 0.00102 2.85061 R8 2.53577 0.00008 0.00048 -0.00043 0.00005 2.53582 R9 2.06167 -0.00005 -0.00008 -0.00004 -0.00013 2.06154 R10 2.05286 0.00004 -0.00001 0.00013 0.00012 2.05298 R11 2.05686 0.00000 -0.00006 0.00006 0.00000 2.05686 R12 2.53577 0.00008 0.00048 -0.00043 0.00005 2.53582 R13 2.06167 -0.00005 -0.00008 -0.00004 -0.00013 2.06154 R14 2.05286 0.00004 -0.00001 0.00013 0.00012 2.05298 R15 2.05686 0.00000 -0.00006 0.00006 0.00000 2.05686 A1 1.86887 0.00000 -0.00015 0.00029 0.00014 1.86901 A2 1.88464 0.00003 -0.00009 0.00078 0.00069 1.88533 A3 1.91314 0.00000 0.00011 -0.00023 -0.00013 1.91301 A4 1.89112 0.00007 0.00051 0.00003 0.00054 1.89166 A5 1.90962 -0.00008 -0.00062 -0.00036 -0.00098 1.90863 A6 1.99236 -0.00003 0.00023 -0.00044 -0.00021 1.99215 A7 1.88464 0.00003 -0.00009 0.00078 0.00069 1.88533 A8 1.89112 0.00007 0.00051 0.00003 0.00054 1.89166 A9 1.99236 -0.00003 0.00023 -0.00044 -0.00021 1.99215 A10 1.86887 0.00000 -0.00015 0.00029 0.00014 1.86901 A11 1.91314 0.00000 0.00011 -0.00023 -0.00013 1.91301 A12 1.90962 -0.00008 -0.00062 -0.00036 -0.00098 1.90863 A13 2.17974 -0.00001 0.00033 -0.00042 -0.00009 2.17965 A14 2.02925 -0.00010 -0.00067 0.00010 -0.00057 2.02867 A15 2.07420 0.00011 0.00034 0.00032 0.00066 2.07486 A16 2.12698 0.00005 0.00015 0.00010 0.00025 2.12723 A17 2.12377 0.00006 0.00032 0.00011 0.00043 2.12420 A18 2.03242 -0.00010 -0.00047 -0.00021 -0.00068 2.03174 A19 2.17974 -0.00001 0.00033 -0.00042 -0.00009 2.17965 A20 2.02925 -0.00010 -0.00067 0.00010 -0.00057 2.02867 A21 2.07420 0.00011 0.00034 0.00032 0.00066 2.07486 A22 2.12698 0.00005 0.00015 0.00010 0.00025 2.12723 A23 2.12377 0.00006 0.00032 0.00011 0.00043 2.12420 A24 2.03242 -0.00010 -0.00047 -0.00021 -0.00068 2.03174 D1 3.11230 0.00005 0.00268 0.00354 0.00621 3.11851 D2 1.09371 -0.00001 0.00263 0.00278 0.00541 1.09911 D3 -1.03871 0.00005 0.00290 0.00352 0.00642 -1.03230 D4 1.09371 -0.00001 0.00263 0.00278 0.00541 1.09911 D5 -0.92489 -0.00007 0.00259 0.00201 0.00460 -0.92029 D6 -3.05731 0.00000 0.00285 0.00276 0.00561 -3.05170 D7 -1.03871 0.00005 0.00290 0.00352 0.00642 -1.03230 D8 -3.05731 0.00000 0.00285 0.00276 0.00561 -3.05170 D9 1.09346 0.00006 0.00312 0.00350 0.00662 1.10008 D10 -2.15783 0.00004 0.00564 0.00191 0.00755 -2.15028 D11 0.98259 0.00003 0.00547 0.00115 0.00661 0.98921 D12 -0.11337 0.00000 0.00516 0.00192 0.00708 -0.10630 D13 3.02705 -0.00001 0.00498 0.00115 0.00614 3.03319 D14 2.00888 0.00002 0.00552 0.00138 0.00690 2.01578 D15 -1.13388 0.00001 0.00535 0.00061 0.00596 -1.12792 D16 2.00888 0.00002 0.00552 0.00138 0.00690 2.01578 D17 -1.13388 0.00001 0.00535 0.00061 0.00596 -1.12792 D18 -2.15783 0.00004 0.00564 0.00191 0.00755 -2.15028 D19 0.98259 0.00003 0.00547 0.00115 0.00661 0.98921 D20 -0.11337 0.00000 0.00516 0.00192 0.00708 -0.10630 D21 3.02705 -0.00001 0.00498 0.00115 0.00614 3.03319 D22 -3.13933 0.00000 -0.00019 -0.00064 -0.00083 -3.14016 D23 0.00697 -0.00001 -0.00057 -0.00044 -0.00100 0.00597 D24 0.00346 0.00001 -0.00002 0.00014 0.00013 0.00359 D25 -3.13342 0.00000 -0.00039 0.00035 -0.00004 -3.13347 D26 -3.13933 0.00000 -0.00019 -0.00064 -0.00083 -3.14016 D27 0.00697 -0.00001 -0.00057 -0.00044 -0.00100 0.00597 D28 0.00346 0.00001 -0.00002 0.00014 0.00013 0.00359 D29 -3.13342 0.00000 -0.00039 0.00035 -0.00004 -3.13347 Item Value Threshold Converged? Maximum Force 0.000311 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.022337 0.000060 NO RMS Displacement 0.007176 0.000040 NO Predicted change in Energy=-1.582828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588834 -0.511168 -0.731240 2 1 0 1.531749 0.055756 -0.743314 3 1 0 0.547000 -1.087744 -1.665063 4 6 0 -0.588834 0.511168 -0.731240 5 1 0 -1.531749 -0.055756 -0.743314 6 1 0 -0.547000 1.087744 -1.665063 7 6 0 -0.583034 1.458983 0.442269 8 6 0 -0.417729 2.787782 0.354752 9 1 0 -0.727543 1.009642 1.425792 10 1 0 -0.420646 3.425519 1.234255 11 1 0 -0.277535 3.284953 -0.603305 12 6 0 0.583034 -1.458983 0.442269 13 6 0 0.417729 -2.787782 0.354752 14 1 0 0.727543 -1.009642 1.425792 15 1 0 0.420646 -3.425519 1.234255 16 1 0 0.277535 -3.284953 -0.603305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100289 0.000000 3 H 1.098279 1.768317 0.000000 4 C 1.559510 2.168967 2.172249 0.000000 5 H 2.168967 3.065526 2.497162 1.100289 0.000000 6 H 2.172249 2.497162 2.435074 1.098279 1.768317 7 C 2.575246 2.801243 3.493371 1.508479 2.144784 8 C 3.616023 3.531314 4.475496 2.528167 3.245381 9 H 2.949322 3.274037 3.946755 2.218221 2.546928 10 H 4.514391 4.367829 5.450865 3.519219 4.155070 11 H 3.895831 3.704163 4.574677 2.794129 3.571133 12 C 1.508479 2.144784 2.140085 2.575246 2.801243 13 C 2.528167 3.245381 2.643198 3.616023 3.531314 14 H 2.218221 2.546928 3.097109 2.949322 3.274037 15 H 3.519219 4.155070 3.726554 4.514391 4.367829 16 H 2.794129 3.571133 2.455131 3.895831 3.704163 6 7 8 9 10 6 H 0.000000 7 C 2.140085 0.000000 8 C 2.643198 1.341899 0.000000 9 H 3.097109 1.090921 2.098784 0.000000 10 H 3.726554 2.126236 1.086389 2.442813 0.000000 11 H 2.455131 2.126199 1.088442 3.081684 1.848476 12 C 3.493371 3.142330 4.363966 2.962945 5.049057 13 C 4.475496 4.363966 5.637811 4.108432 6.330997 14 H 3.946755 2.962945 4.108432 2.488933 4.585377 15 H 5.450865 5.049057 6.330997 4.585377 6.902500 16 H 4.574677 4.933430 6.187033 4.854994 6.992462 11 12 13 14 15 11 H 0.000000 12 C 4.933430 0.000000 13 C 6.187033 1.341899 0.000000 14 H 4.854994 1.090921 2.098784 0.000000 15 H 6.992462 2.126236 1.086389 2.442813 0.000000 16 H 6.593312 2.126199 1.088442 3.081684 1.848476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591951 -0.507555 0.733112 2 1 0 -1.531379 0.065128 0.745186 3 1 0 -0.553645 -1.084377 1.666935 4 6 0 0.591951 0.507555 0.733112 5 1 0 1.531379 -0.065128 0.745186 6 1 0 0.553645 1.084377 1.666935 7 6 0 0.591951 1.455388 -0.440397 8 6 0 0.434780 2.785174 -0.352880 9 1 0 0.733708 1.005171 -1.423920 10 1 0 0.441599 3.422881 -1.232383 11 1 0 0.297631 3.283193 0.605176 12 6 0 -0.591951 -1.455388 -0.440397 13 6 0 -0.434780 -2.785174 -0.352880 14 1 0 -0.733708 -1.005171 -1.423920 15 1 0 -0.441599 -3.422881 -1.232383 16 1 0 -0.297631 -3.283193 0.605176 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3920732 1.5728847 1.4735766 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6251279897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=13113330. SCF Done: E(RB3LYP) = -234.569802814 A.U. after 9 cycles Convg = 0.6549D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010588 0.000083659 -0.000084799 2 1 -0.000023277 -0.000008266 0.000009027 3 1 0.000007865 -0.000015652 0.000012481 4 6 0.000010588 -0.000083659 -0.000084799 5 1 0.000023277 0.000008266 0.000009027 6 1 -0.000007865 0.000015652 0.000012481 7 6 -0.000004628 0.000088021 0.000081184 8 6 -0.000013493 -0.000068233 -0.000009355 9 1 0.000005480 -0.000010399 -0.000011153 10 1 0.000011556 0.000022312 -0.000002333 11 1 0.000002343 0.000012619 0.000004949 12 6 0.000004628 -0.000088021 0.000081184 13 6 0.000013493 0.000068233 -0.000009355 14 1 -0.000005480 0.000010399 -0.000011153 15 1 -0.000011556 -0.000022312 -0.000002333 16 1 -0.000002343 -0.000012619 0.000004949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088021 RMS 0.000038638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076924 RMS 0.000018901 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= -1.89D-06 DEPred=-1.58D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 2.94D-02 DXNew= 6.7496D-01 8.8136D-02 Trust test= 1.19D+00 RLast= 2.94D-02 DXMaxT set to 4.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00274 0.00636 0.01689 0.01706 Eigenvalues --- 0.03158 0.03194 0.03194 0.03204 0.03909 Eigenvalues --- 0.04100 0.05244 0.05392 0.09410 0.09522 Eigenvalues --- 0.12975 0.13146 0.14728 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21971 0.21996 Eigenvalues --- 0.22000 0.22606 0.28127 0.29562 0.31365 Eigenvalues --- 0.35229 0.35371 0.35442 0.35606 0.36521 Eigenvalues --- 0.36622 0.36633 0.36762 0.36800 0.37971 Eigenvalues --- 0.62833 0.67782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.60076887D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11923 -0.09029 -0.07203 0.05091 -0.00782 Iteration 1 RMS(Cart)= 0.00045608 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.57D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07924 -0.00002 -0.00006 -0.00003 -0.00009 2.07915 R2 2.07545 0.00000 -0.00002 0.00000 -0.00002 2.07542 R3 2.94705 -0.00003 0.00002 -0.00013 -0.00010 2.94694 R4 2.85061 0.00008 0.00026 0.00009 0.00034 2.85095 R5 2.07924 -0.00002 -0.00006 -0.00003 -0.00009 2.07915 R6 2.07545 0.00000 -0.00002 0.00000 -0.00002 2.07542 R7 2.85061 0.00008 0.00026 0.00009 0.00034 2.85095 R8 2.53582 -0.00003 0.00003 -0.00011 -0.00007 2.53575 R9 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 R10 2.05298 0.00001 0.00004 0.00000 0.00004 2.05302 R11 2.05686 0.00000 0.00002 -0.00001 0.00001 2.05686 R12 2.53582 -0.00003 0.00003 -0.00011 -0.00007 2.53575 R13 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 R14 2.05298 0.00001 0.00004 0.00000 0.00004 2.05302 R15 2.05686 0.00000 0.00002 -0.00001 0.00001 2.05686 A1 1.86901 0.00000 0.00014 -0.00001 0.00013 1.86913 A2 1.88533 0.00000 0.00007 -0.00008 0.00000 1.88533 A3 1.91301 0.00001 -0.00003 -0.00001 -0.00004 1.91297 A4 1.89166 0.00003 0.00013 0.00016 0.00029 1.89195 A5 1.90863 -0.00001 -0.00005 -0.00009 -0.00014 1.90849 A6 1.99215 -0.00003 -0.00023 0.00003 -0.00020 1.99194 A7 1.88533 0.00000 0.00007 -0.00008 0.00000 1.88533 A8 1.89166 0.00003 0.00013 0.00016 0.00029 1.89195 A9 1.99215 -0.00003 -0.00023 0.00003 -0.00020 1.99194 A10 1.86901 0.00000 0.00014 -0.00001 0.00013 1.86913 A11 1.91301 0.00001 -0.00003 -0.00001 -0.00004 1.91297 A12 1.90863 -0.00001 -0.00005 -0.00009 -0.00014 1.90849 A13 2.17965 -0.00002 -0.00005 -0.00005 -0.00010 2.17955 A14 2.02867 -0.00001 -0.00015 0.00006 -0.00009 2.02858 A15 2.07486 0.00002 0.00020 -0.00001 0.00019 2.07505 A16 2.12723 0.00002 0.00007 0.00009 0.00015 2.12739 A17 2.12420 0.00000 0.00011 -0.00005 0.00005 2.12426 A18 2.03174 -0.00002 -0.00017 -0.00004 -0.00021 2.03153 A19 2.17965 -0.00002 -0.00005 -0.00005 -0.00010 2.17955 A20 2.02867 -0.00001 -0.00015 0.00006 -0.00009 2.02858 A21 2.07486 0.00002 0.00020 -0.00001 0.00019 2.07505 A22 2.12723 0.00002 0.00007 0.00009 0.00015 2.12739 A23 2.12420 0.00000 0.00011 -0.00005 0.00005 2.12426 A24 2.03174 -0.00002 -0.00017 -0.00004 -0.00021 2.03153 D1 3.11851 0.00001 0.00062 0.00009 0.00071 3.11922 D2 1.09911 0.00000 0.00035 0.00006 0.00041 1.09952 D3 -1.03230 0.00001 0.00048 0.00004 0.00052 -1.03178 D4 1.09911 0.00000 0.00035 0.00006 0.00041 1.09952 D5 -0.92029 -0.00001 0.00009 0.00003 0.00011 -0.92017 D6 -3.05170 -0.00001 0.00021 0.00001 0.00022 -3.05147 D7 -1.03230 0.00001 0.00048 0.00004 0.00052 -1.03178 D8 -3.05170 -0.00001 0.00021 0.00001 0.00022 -3.05147 D9 1.10008 0.00000 0.00034 -0.00001 0.00033 1.10041 D10 -2.15028 -0.00001 0.00005 -0.00011 -0.00006 -2.15035 D11 0.98921 0.00000 0.00005 0.00024 0.00029 0.98950 D12 -0.10630 -0.00001 0.00017 -0.00018 -0.00001 -0.10631 D13 3.03319 0.00000 0.00017 0.00017 0.00034 3.03353 D14 2.01578 0.00001 0.00014 -0.00002 0.00011 2.01589 D15 -1.12792 0.00001 0.00014 0.00032 0.00046 -1.12746 D16 2.01578 0.00001 0.00014 -0.00002 0.00011 2.01589 D17 -1.12792 0.00001 0.00014 0.00032 0.00046 -1.12746 D18 -2.15028 -0.00001 0.00005 -0.00011 -0.00006 -2.15035 D19 0.98921 0.00000 0.00005 0.00024 0.00029 0.98950 D20 -0.10630 -0.00001 0.00017 -0.00018 -0.00001 -0.10631 D21 3.03319 0.00000 0.00017 0.00017 0.00034 3.03353 D22 -3.14016 0.00001 0.00001 0.00043 0.00043 -3.13973 D23 0.00597 0.00000 0.00004 0.00012 0.00015 0.00612 D24 0.00359 0.00000 0.00000 0.00007 0.00008 0.00366 D25 -3.13347 0.00000 0.00003 -0.00024 -0.00021 -3.13367 D26 -3.14016 0.00001 0.00001 0.00043 0.00043 -3.13973 D27 0.00597 0.00000 0.00004 0.00012 0.00015 0.00612 D28 0.00359 0.00000 0.00000 0.00007 0.00008 0.00366 D29 -3.13347 0.00000 0.00003 -0.00024 -0.00021 -3.13367 Item Value Threshold Converged? Maximum Force 0.000077 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.001636 0.000060 NO RMS Displacement 0.000456 0.000040 NO Predicted change in Energy=-7.714165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588899 -0.511052 -0.731281 2 1 0 1.531677 0.056009 -0.742985 3 1 0 0.547449 -1.087750 -1.665033 4 6 0 -0.588899 0.511052 -0.731281 5 1 0 -1.531677 -0.056009 -0.742985 6 1 0 -0.547449 1.087750 -1.665033 7 6 0 -0.582874 1.458993 0.442357 8 6 0 -0.417784 2.787767 0.354645 9 1 0 -0.726678 1.009516 1.425903 10 1 0 -0.420086 3.425699 1.234036 11 1 0 -0.278104 3.284924 -0.603497 12 6 0 0.582874 -1.458993 0.442357 13 6 0 0.417784 -2.787767 0.354645 14 1 0 0.726678 -1.009516 1.425903 15 1 0 0.420086 -3.425699 1.234036 16 1 0 0.278104 -3.284924 -0.603497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100239 0.000000 3 H 1.098267 1.768350 0.000000 4 C 1.559456 2.168881 2.172405 0.000000 5 H 2.168881 3.065402 2.497485 1.100239 0.000000 6 H 2.172405 2.497485 2.435489 1.098267 1.768350 7 C 2.575180 2.800844 3.493511 1.508660 2.144876 8 C 3.615917 3.530963 4.475535 2.528231 3.245398 9 H 2.948951 3.273136 3.946620 2.218309 2.547046 10 H 4.514258 4.367242 5.450867 3.519395 4.155302 11 H 3.895825 3.704141 4.574787 2.794152 3.571097 12 C 1.508660 2.144876 2.140132 2.575180 2.800844 13 C 2.528231 3.245398 2.643098 3.615917 3.530963 14 H 2.218309 2.547046 3.097116 2.948951 3.273136 15 H 3.519395 4.155302 3.726503 4.514258 4.367242 16 H 2.794152 3.571097 2.454990 3.895825 3.704141 6 7 8 9 10 6 H 0.000000 7 C 2.140132 0.000000 8 C 2.643098 1.341861 0.000000 9 H 3.097116 1.090904 2.098854 0.000000 10 H 3.726503 2.126309 1.086412 2.443103 0.000000 11 H 2.454990 2.126198 1.088444 3.081747 1.848378 12 C 3.493511 3.142230 4.363941 2.962402 5.049049 13 C 4.475535 4.363941 5.637797 4.108132 6.331076 14 H 3.946620 2.962402 4.108132 2.487716 4.585086 15 H 5.450867 5.049049 6.331076 4.585086 6.902721 16 H 4.574787 4.933542 6.187073 4.854921 6.992600 11 12 13 14 15 11 H 0.000000 12 C 4.933542 0.000000 13 C 6.187073 1.341861 0.000000 14 H 4.854921 1.090904 2.098854 0.000000 15 H 6.992600 2.126309 1.086412 2.443103 0.000000 16 H 6.593350 2.126198 1.088444 3.081747 1.848378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592135 -0.507299 0.733140 2 1 0 -1.531291 0.065742 0.744844 3 1 0 -0.554351 -1.084249 1.666891 4 6 0 0.592135 0.507299 0.733140 5 1 0 1.531291 -0.065742 0.744844 6 1 0 0.554351 1.084249 1.666891 7 6 0 0.592135 1.455259 -0.440498 8 6 0 0.435494 2.785056 -0.352787 9 1 0 0.733079 1.004877 -1.424044 10 1 0 0.441850 3.422960 -1.232177 11 1 0 0.298976 3.283090 0.605355 12 6 0 -0.592135 -1.455259 -0.440498 13 6 0 -0.435494 -2.785056 -0.352787 14 1 0 -0.733079 -1.004877 -1.424044 15 1 0 -0.441850 -3.422960 -1.232177 16 1 0 -0.298976 -3.283090 0.605355 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3924010 1.5729159 1.4735943 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6248686129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=13113330. SCF Done: E(RB3LYP) = -234.569802888 A.U. after 7 cycles Convg = 0.9519D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000009544 0.000015841 0.000000860 2 1 0.000005496 -0.000000608 -0.000002082 3 1 0.000001045 -0.000002032 0.000001064 4 6 0.000009544 -0.000015841 0.000000860 5 1 -0.000005496 0.000000608 -0.000002082 6 1 -0.000001045 0.000002032 0.000001064 7 6 0.000008448 0.000000739 0.000002100 8 6 0.000005110 -0.000007266 0.000002796 9 1 -0.000003457 0.000001341 -0.000000427 10 1 -0.000002684 0.000001674 -0.000002708 11 1 -0.000001837 0.000001587 -0.000001602 12 6 -0.000008448 -0.000000739 0.000002100 13 6 -0.000005110 0.000007266 0.000002796 14 1 0.000003457 -0.000001341 -0.000000427 15 1 0.000002684 -0.000001674 -0.000002708 16 1 0.000001837 -0.000001587 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015841 RMS 0.000004945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015673 RMS 0.000003135 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.46D-08 DEPred=-7.71D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.95D-03 DXMaxT set to 4.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00277 0.00636 0.01689 0.01791 Eigenvalues --- 0.03144 0.03194 0.03194 0.03329 0.03910 Eigenvalues --- 0.04193 0.05251 0.05392 0.08900 0.09520 Eigenvalues --- 0.12974 0.13070 0.14453 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.21996 0.22000 Eigenvalues --- 0.22041 0.22185 0.27192 0.30656 0.31365 Eigenvalues --- 0.35371 0.35442 0.35469 0.35651 0.36521 Eigenvalues --- 0.36631 0.36633 0.36794 0.36800 0.38305 Eigenvalues --- 0.62833 0.67505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.79262138D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91019 0.11571 -0.03514 0.00680 0.00245 Iteration 1 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.16D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 R2 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 R3 2.94694 -0.00002 0.00003 -0.00008 -0.00005 2.94689 R4 2.85095 0.00000 0.00000 0.00001 0.00001 2.85097 R5 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 R6 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 R7 2.85095 0.00000 0.00000 0.00001 0.00001 2.85097 R8 2.53575 0.00000 0.00000 -0.00001 -0.00001 2.53574 R9 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R10 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R11 2.05686 0.00000 0.00000 0.00000 0.00000 2.05687 R12 2.53575 0.00000 0.00000 -0.00001 -0.00001 2.53574 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R15 2.05686 0.00000 0.00000 0.00000 0.00000 2.05687 A1 1.86913 0.00000 0.00001 -0.00001 -0.00001 1.86913 A2 1.88533 0.00000 0.00002 0.00002 0.00004 1.88536 A3 1.91297 0.00000 0.00000 0.00001 0.00002 1.91299 A4 1.89195 0.00000 -0.00001 0.00002 0.00001 1.89196 A5 1.90849 0.00000 -0.00001 -0.00003 -0.00004 1.90846 A6 1.99194 0.00000 -0.00001 -0.00001 -0.00002 1.99192 A7 1.88533 0.00000 0.00002 0.00002 0.00004 1.88536 A8 1.89195 0.00000 -0.00001 0.00002 0.00001 1.89196 A9 1.99194 0.00000 -0.00001 -0.00001 -0.00002 1.99192 A10 1.86913 0.00000 0.00001 -0.00001 -0.00001 1.86913 A11 1.91297 0.00000 0.00000 0.00001 0.00002 1.91299 A12 1.90849 0.00000 -0.00001 -0.00003 -0.00004 1.90846 A13 2.17955 -0.00001 0.00000 -0.00003 -0.00003 2.17952 A14 2.02858 0.00000 -0.00001 0.00002 0.00001 2.02859 A15 2.07505 0.00000 0.00001 0.00001 0.00002 2.07507 A16 2.12739 0.00000 0.00000 0.00003 0.00002 2.12741 A17 2.12426 0.00000 0.00001 -0.00001 0.00000 2.12425 A18 2.03153 0.00000 0.00000 -0.00002 -0.00002 2.03151 A19 2.17955 -0.00001 0.00000 -0.00003 -0.00003 2.17952 A20 2.02858 0.00000 -0.00001 0.00002 0.00001 2.02859 A21 2.07505 0.00000 0.00001 0.00001 0.00002 2.07507 A22 2.12739 0.00000 0.00000 0.00003 0.00002 2.12741 A23 2.12426 0.00000 0.00001 -0.00001 0.00000 2.12425 A24 2.03153 0.00000 0.00000 -0.00002 -0.00002 2.03151 D1 3.11922 0.00000 0.00009 -0.00010 -0.00002 3.11920 D2 1.09952 0.00000 0.00008 -0.00011 -0.00003 1.09949 D3 -1.03178 0.00000 0.00010 -0.00008 0.00002 -1.03176 D4 1.09952 0.00000 0.00008 -0.00011 -0.00003 1.09949 D5 -0.92017 0.00000 0.00006 -0.00012 -0.00005 -0.92022 D6 -3.05147 0.00000 0.00009 -0.00009 0.00000 -3.05147 D7 -1.03178 0.00000 0.00010 -0.00008 0.00002 -1.03176 D8 -3.05147 0.00000 0.00009 -0.00009 0.00000 -3.05147 D9 1.10041 0.00000 0.00012 -0.00006 0.00005 1.10046 D10 -2.15035 0.00000 -0.00009 0.00007 -0.00001 -2.15036 D11 0.98950 0.00000 -0.00012 -0.00001 -0.00013 0.98937 D12 -0.10631 0.00000 -0.00008 0.00005 -0.00003 -0.10634 D13 3.03353 0.00000 -0.00012 -0.00003 -0.00015 3.03338 D14 2.01589 0.00000 -0.00011 0.00005 -0.00006 2.01583 D15 -1.12746 0.00000 -0.00014 -0.00003 -0.00017 -1.12763 D16 2.01589 0.00000 -0.00011 0.00005 -0.00006 2.01583 D17 -1.12746 0.00000 -0.00014 -0.00003 -0.00017 -1.12763 D18 -2.15035 0.00000 -0.00009 0.00007 -0.00001 -2.15036 D19 0.98950 0.00000 -0.00012 -0.00001 -0.00013 0.98937 D20 -0.10631 0.00000 -0.00008 0.00005 -0.00003 -0.10634 D21 3.03353 0.00000 -0.00012 -0.00003 -0.00015 3.03338 D22 -3.13973 0.00000 -0.00003 -0.00010 -0.00013 -3.13985 D23 0.00612 0.00000 -0.00001 0.00001 0.00001 0.00613 D24 0.00366 0.00000 0.00000 -0.00002 -0.00001 0.00365 D25 -3.13367 0.00000 0.00003 0.00009 0.00012 -3.13355 D26 -3.13973 0.00000 -0.00003 -0.00010 -0.00013 -3.13985 D27 0.00612 0.00000 -0.00001 0.00001 0.00001 0.00613 D28 0.00366 0.00000 0.00000 -0.00002 -0.00001 0.00365 D29 -3.13367 0.00000 0.00003 0.00009 0.00012 -3.13355 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000220 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-3.364558D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588904 -0.511024 -0.731253 2 1 0 1.531689 0.056031 -0.742966 3 1 0 0.547466 -1.087748 -1.664988 4 6 0 -0.588904 0.511024 -0.731253 5 1 0 -1.531689 -0.056031 -0.742966 6 1 0 -0.547466 1.087748 -1.664988 7 6 0 -0.582862 1.458979 0.442381 8 6 0 -0.417735 2.787743 0.354623 9 1 0 -0.726794 1.009538 1.425924 10 1 0 -0.420135 3.425740 1.233964 11 1 0 -0.278042 3.284859 -0.603540 12 6 0 0.582862 -1.458979 0.442381 13 6 0 0.417735 -2.787743 0.354623 14 1 0 0.726794 -1.009538 1.425924 15 1 0 0.420135 -3.425740 1.233964 16 1 0 0.278042 -3.284859 -0.603540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100242 0.000000 3 H 1.098266 1.768347 0.000000 4 C 1.559427 2.168886 2.172388 0.000000 5 H 2.168886 3.065427 2.497489 1.100242 0.000000 6 H 2.172388 2.497489 2.435500 1.098266 1.768347 7 C 2.575144 2.800828 3.493489 1.508666 2.144895 8 C 3.615842 3.530892 4.475474 2.528215 3.245404 9 H 2.948997 3.273225 3.946655 2.218319 2.547032 10 H 4.514239 4.367242 5.450849 3.519393 4.155302 11 H 3.895721 3.704038 4.574695 2.794120 3.571081 12 C 1.508666 2.144895 2.140110 2.575144 2.800828 13 C 2.528215 3.245404 2.643037 3.615842 3.530892 14 H 2.218319 2.547032 3.097097 2.948997 3.273225 15 H 3.519393 4.155302 3.726439 4.514239 4.367242 16 H 2.794120 3.571081 2.454905 3.895721 3.704038 6 7 8 9 10 6 H 0.000000 7 C 2.140110 0.000000 8 C 2.643037 1.341857 0.000000 9 H 3.097097 1.090903 2.098860 0.000000 10 H 3.726439 2.126319 1.086410 2.443137 0.000000 11 H 2.454905 2.126195 1.088446 3.081751 1.848367 12 C 3.493489 3.142196 4.363891 2.962454 5.049068 13 C 4.475474 4.363891 5.637734 4.108159 6.331085 14 H 3.946655 2.962454 4.108159 2.487888 4.585192 15 H 5.450849 5.049068 6.331085 4.585192 6.902813 16 H 4.574695 4.933469 6.186977 4.854922 6.992569 11 12 13 14 15 11 H 0.000000 12 C 4.933469 0.000000 13 C 6.186977 1.341857 0.000000 14 H 4.854922 1.090903 2.098860 0.000000 15 H 6.992569 2.126319 1.086410 2.443137 0.000000 16 H 6.593211 2.126195 1.088446 3.081751 1.848367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592149 -0.507261 0.733118 2 1 0 -1.531301 0.065792 0.744831 3 1 0 -0.554387 -1.084237 1.666854 4 6 0 0.592149 0.507261 0.733118 5 1 0 1.531301 -0.065792 0.744831 6 1 0 0.554387 1.084237 1.666854 7 6 0 0.592149 1.455235 -0.440516 8 6 0 0.435493 2.785024 -0.352758 9 1 0 0.733213 1.004886 -1.424058 10 1 0 0.441959 3.422993 -1.232099 11 1 0 0.298970 3.283021 0.605405 12 6 0 -0.592149 -1.455235 -0.440516 13 6 0 -0.435493 -2.785024 -0.352758 14 1 0 -0.733213 -1.004886 -1.424058 15 1 0 -0.441959 -3.422993 -1.232099 16 1 0 -0.298970 -3.283021 0.605405 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3924901 1.5729444 1.4736290 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6259114847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=13113330. SCF Done: E(RB3LYP) = -234.569802891 A.U. after 6 cycles Convg = 0.7493D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008946 0.000002721 0.000001370 2 1 0.000002077 -0.000000797 -0.000000017 3 1 0.000001050 -0.000001068 -0.000001215 4 6 0.000008946 -0.000002721 0.000001370 5 1 -0.000002077 0.000000797 -0.000000017 6 1 -0.000001050 0.000001068 -0.000001215 7 6 -0.000002801 -0.000001133 -0.000000938 8 6 -0.000001150 -0.000000848 0.000001026 9 1 0.000000690 0.000000933 0.000000835 10 1 0.000001084 0.000000031 -0.000000240 11 1 0.000001092 -0.000000063 -0.000000821 12 6 0.000002801 0.000001133 -0.000000938 13 6 0.000001150 0.000000848 0.000001026 14 1 -0.000000690 -0.000000933 0.000000835 15 1 -0.000001084 -0.000000031 -0.000000240 16 1 -0.000001092 0.000000063 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008946 RMS 0.000002201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004124 RMS 0.000001061 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.80D-09 DEPred=-3.36D-09 R= 8.32D-01 Trust test= 8.32D-01 RLast= 4.82D-04 DXMaxT set to 4.01D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00279 0.00636 0.01689 0.01913 Eigenvalues --- 0.03158 0.03194 0.03194 0.03606 0.03910 Eigenvalues --- 0.04663 0.05293 0.05392 0.08077 0.09520 Eigenvalues --- 0.12974 0.13291 0.14751 0.15785 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21303 0.21996 Eigenvalues --- 0.22000 0.22651 0.26519 0.30083 0.31365 Eigenvalues --- 0.35248 0.35371 0.35442 0.35677 0.36521 Eigenvalues --- 0.36608 0.36633 0.36776 0.36800 0.37745 Eigenvalues --- 0.62833 0.67258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.90747323D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99575 0.01617 -0.01716 0.00502 0.00022 Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07916 0.00000 0.00000 0.00001 0.00000 2.07916 R2 2.07542 0.00000 0.00000 0.00000 0.00000 2.07543 R3 2.94689 0.00000 0.00000 -0.00002 -0.00002 2.94687 R4 2.85097 0.00000 0.00000 0.00000 0.00000 2.85096 R5 2.07916 0.00000 0.00000 0.00001 0.00000 2.07916 R6 2.07542 0.00000 0.00000 0.00000 0.00000 2.07543 R7 2.85097 0.00000 0.00000 0.00000 0.00000 2.85096 R8 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R9 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R10 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R11 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R12 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R15 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 A1 1.86913 0.00000 0.00000 -0.00001 -0.00001 1.86911 A2 1.88536 0.00000 0.00000 0.00002 0.00001 1.88538 A3 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91298 A4 1.89196 0.00000 0.00000 0.00001 0.00001 1.89196 A5 1.90846 0.00000 0.00000 -0.00001 -0.00001 1.90845 A6 1.99192 0.00000 0.00000 0.00001 0.00001 1.99193 A7 1.88536 0.00000 0.00000 0.00002 0.00001 1.88538 A8 1.89196 0.00000 0.00000 0.00001 0.00001 1.89196 A9 1.99192 0.00000 0.00000 0.00001 0.00001 1.99193 A10 1.86913 0.00000 0.00000 -0.00001 -0.00001 1.86911 A11 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91298 A12 1.90846 0.00000 0.00000 -0.00001 -0.00001 1.90845 A13 2.17952 0.00000 0.00000 -0.00001 -0.00001 2.17951 A14 2.02859 0.00000 0.00000 0.00001 0.00001 2.02860 A15 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A16 2.12741 0.00000 0.00000 0.00001 0.00001 2.12742 A17 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A18 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 A19 2.17952 0.00000 0.00000 -0.00001 -0.00001 2.17951 A20 2.02859 0.00000 0.00000 0.00001 0.00001 2.02860 A21 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A22 2.12741 0.00000 0.00000 0.00001 0.00001 2.12742 A23 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A24 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 D1 3.11920 0.00000 -0.00002 -0.00001 -0.00003 3.11917 D2 1.09949 0.00000 -0.00002 -0.00001 -0.00003 1.09946 D3 -1.03176 0.00000 -0.00003 0.00000 -0.00003 -1.03179 D4 1.09949 0.00000 -0.00002 -0.00001 -0.00003 1.09946 D5 -0.92022 0.00000 -0.00002 0.00000 -0.00002 -0.92025 D6 -3.05147 0.00000 -0.00003 0.00000 -0.00003 -3.05150 D7 -1.03176 0.00000 -0.00003 0.00000 -0.00003 -1.03179 D8 -3.05147 0.00000 -0.00003 0.00000 -0.00003 -3.05150 D9 1.10046 0.00000 -0.00003 0.00000 -0.00003 1.10043 D10 -2.15036 0.00000 -0.00004 0.00002 -0.00002 -2.15038 D11 0.98937 0.00000 -0.00003 0.00003 0.00000 0.98936 D12 -0.10634 0.00000 -0.00004 -0.00001 -0.00005 -0.10639 D13 3.03338 0.00000 -0.00003 0.00000 -0.00003 3.03335 D14 2.01583 0.00000 -0.00004 0.00000 -0.00004 2.01579 D15 -1.12763 0.00000 -0.00003 0.00001 -0.00002 -1.12765 D16 2.01583 0.00000 -0.00004 0.00000 -0.00004 2.01579 D17 -1.12763 0.00000 -0.00003 0.00001 -0.00002 -1.12765 D18 -2.15036 0.00000 -0.00004 0.00002 -0.00002 -2.15038 D19 0.98937 0.00000 -0.00003 0.00003 0.00000 0.98936 D20 -0.10634 0.00000 -0.00004 -0.00001 -0.00005 -0.10639 D21 3.03338 0.00000 -0.00003 0.00000 -0.00003 3.03335 D22 -3.13985 0.00000 0.00001 0.00001 0.00002 -3.13983 D23 0.00613 0.00000 0.00001 -0.00001 0.00000 0.00613 D24 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D25 -3.13355 0.00000 0.00000 -0.00002 -0.00002 -3.13357 D26 -3.13985 0.00000 0.00001 0.00001 0.00002 -3.13983 D27 0.00613 0.00000 0.00001 -0.00001 0.00000 0.00613 D28 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D29 -3.13355 0.00000 0.00000 -0.00002 -0.00002 -3.13357 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000109 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-2.879433D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588903 -0.511018 -0.731254 2 1 0 1.531693 0.056033 -0.742984 3 1 0 0.547466 -1.087755 -1.664983 4 6 0 -0.588903 0.511018 -0.731254 5 1 0 -1.531693 -0.056033 -0.742984 6 1 0 -0.547466 1.087755 -1.664983 7 6 0 -0.582892 1.458965 0.442385 8 6 0 -0.417737 2.787724 0.354627 9 1 0 -0.726852 1.009531 1.425927 10 1 0 -0.420138 3.425728 1.233963 11 1 0 -0.277995 3.284830 -0.603536 12 6 0 0.582892 -1.458965 0.442385 13 6 0 0.417737 -2.787724 0.354627 14 1 0 0.726852 -1.009531 1.425927 15 1 0 0.420138 -3.425728 1.233963 16 1 0 0.277995 -3.284830 -0.603536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100245 0.000000 3 H 1.098269 1.768343 0.000000 4 C 1.559417 2.168888 2.172386 0.000000 5 H 2.168888 3.065436 2.497486 1.100245 0.000000 6 H 2.172386 2.497486 2.435513 1.098269 1.768343 7 C 2.575143 2.800855 3.493493 1.508665 2.144888 8 C 3.615821 3.530887 4.475465 2.528207 3.245398 9 H 2.949018 3.273280 3.946672 2.218327 2.547032 10 H 4.514223 4.367243 5.450842 3.519389 4.155303 11 H 3.895674 3.703990 4.574664 2.794102 3.571074 12 C 1.508665 2.144888 2.140106 2.575143 2.800855 13 C 2.528207 3.245398 2.643019 3.615821 3.530887 14 H 2.218327 2.547032 3.097099 2.949018 3.273280 15 H 3.519389 4.155303 3.726422 4.514223 4.367243 16 H 2.794102 3.571074 2.454877 3.895674 3.703990 6 7 8 9 10 6 H 0.000000 7 C 2.140106 0.000000 8 C 2.643019 1.341857 0.000000 9 H 3.097099 1.090903 2.098859 0.000000 10 H 3.726422 2.126321 1.086410 2.443140 0.000000 11 H 2.454877 2.126193 1.088448 3.081749 1.848367 12 C 3.493493 3.142191 4.363866 2.962474 5.049049 13 C 4.475465 4.363866 5.637698 4.108152 6.331055 14 H 3.946672 2.962474 4.108152 2.487944 4.585189 15 H 5.450842 5.049049 6.331055 4.585189 6.902791 16 H 4.574664 4.933423 6.186924 4.854891 6.992523 11 12 13 14 15 11 H 0.000000 12 C 4.933423 0.000000 13 C 6.186924 1.341857 0.000000 14 H 4.854891 1.090903 2.098859 0.000000 15 H 6.992523 2.126321 1.086410 2.443140 0.000000 16 H 6.593144 2.126193 1.088448 3.081749 1.848367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592131 -0.507273 0.733121 2 1 0 -1.531307 0.065745 0.744851 3 1 0 -0.554353 -1.084262 1.666850 4 6 0 0.592131 0.507273 0.733121 5 1 0 1.531307 -0.065745 0.744851 6 1 0 0.554353 1.084262 1.666850 7 6 0 0.592131 1.455240 -0.440518 8 6 0 0.435405 2.785019 -0.352760 9 1 0 0.733239 1.004901 -1.424060 10 1 0 0.441852 3.422995 -1.232096 11 1 0 0.298818 3.283001 0.605403 12 6 0 -0.592131 -1.455240 -0.440518 13 6 0 -0.435405 -2.785019 -0.352760 14 1 0 -0.733239 -1.004901 -1.424060 15 1 0 -0.441852 -3.422995 -1.232096 16 1 0 -0.298818 -3.283001 0.605403 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3923324 1.5729599 1.4736442 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6262524182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=13113330. SCF Done: E(RB3LYP) = -234.569802892 A.U. after 5 cycles Convg = 0.8125D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002791 0.000000749 0.000000033 2 1 0.000000214 -0.000000035 -0.000000084 3 1 0.000000191 -0.000000145 -0.000000352 4 6 0.000002791 -0.000000749 0.000000033 5 1 -0.000000214 0.000000035 -0.000000084 6 1 -0.000000191 0.000000145 -0.000000352 7 6 -0.000000371 -0.000000214 0.000000196 8 6 0.000000334 0.000000509 0.000000119 9 1 0.000000184 0.000000266 0.000000074 10 1 0.000000312 0.000000038 0.000000061 11 1 0.000000385 -0.000000098 -0.000000046 12 6 0.000000371 0.000000214 0.000000196 13 6 -0.000000334 -0.000000509 0.000000119 14 1 -0.000000184 -0.000000266 0.000000074 15 1 -0.000000312 -0.000000038 0.000000061 16 1 -0.000000385 0.000000098 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002791 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001764 RMS 0.000000297 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.23D-10 DEPred=-2.88D-10 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.51D-04 DXMaxT set to 4.01D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00279 0.00636 0.01689 0.01920 Eigenvalues --- 0.03140 0.03194 0.03194 0.03715 0.03910 Eigenvalues --- 0.04613 0.05034 0.05392 0.07920 0.09520 Eigenvalues --- 0.12974 0.13371 0.14603 0.15336 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.19930 0.21996 Eigenvalues --- 0.22000 0.22316 0.26147 0.30642 0.31365 Eigenvalues --- 0.35124 0.35371 0.35442 0.35627 0.36521 Eigenvalues --- 0.36633 0.36654 0.36800 0.36821 0.37808 Eigenvalues --- 0.62833 0.67662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.48958351D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.15594 -0.14993 -0.00664 0.00035 0.00028 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 R2 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R3 2.94687 0.00000 0.00000 -0.00001 -0.00001 2.94686 R4 2.85096 0.00000 0.00000 0.00000 0.00000 2.85096 R5 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 R6 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R7 2.85096 0.00000 0.00000 0.00000 0.00000 2.85096 R8 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R9 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R10 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R11 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R12 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R15 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 A1 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A2 1.88538 0.00000 0.00000 0.00000 0.00000 1.88537 A3 1.91298 0.00000 0.00000 0.00000 0.00000 1.91298 A4 1.89196 0.00000 0.00000 0.00000 0.00000 1.89197 A5 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A6 1.99193 0.00000 0.00000 0.00000 0.00001 1.99194 A7 1.88538 0.00000 0.00000 0.00000 0.00000 1.88537 A8 1.89196 0.00000 0.00000 0.00000 0.00000 1.89197 A9 1.99193 0.00000 0.00000 0.00000 0.00001 1.99194 A10 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A11 1.91298 0.00000 0.00000 0.00000 0.00000 1.91298 A12 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A13 2.17951 0.00000 0.00000 0.00000 0.00000 2.17951 A14 2.02860 0.00000 0.00000 0.00000 0.00000 2.02861 A15 2.07507 0.00000 0.00000 0.00000 0.00000 2.07506 A16 2.12742 0.00000 0.00000 0.00000 0.00000 2.12742 A17 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A18 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 A19 2.17951 0.00000 0.00000 0.00000 0.00000 2.17951 A20 2.02860 0.00000 0.00000 0.00000 0.00000 2.02861 A21 2.07507 0.00000 0.00000 0.00000 0.00000 2.07506 A22 2.12742 0.00000 0.00000 0.00000 0.00000 2.12742 A23 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A24 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 D1 3.11917 0.00000 -0.00001 0.00000 -0.00001 3.11916 D2 1.09946 0.00000 -0.00001 0.00000 -0.00001 1.09945 D3 -1.03179 0.00000 -0.00001 -0.00001 -0.00001 -1.03181 D4 1.09946 0.00000 -0.00001 0.00000 -0.00001 1.09945 D5 -0.92025 0.00000 -0.00001 0.00000 0.00000 -0.92025 D6 -3.05150 0.00000 -0.00001 0.00000 -0.00001 -3.05151 D7 -1.03179 0.00000 -0.00001 -0.00001 -0.00001 -1.03181 D8 -3.05150 0.00000 -0.00001 0.00000 -0.00001 -3.05151 D9 1.10043 0.00000 -0.00001 -0.00001 -0.00001 1.10041 D10 -2.15038 0.00000 -0.00001 0.00001 0.00001 -2.15038 D11 0.98936 0.00000 0.00000 0.00001 0.00000 0.98937 D12 -0.10639 0.00000 -0.00001 0.00001 0.00000 -0.10639 D13 3.03335 0.00000 -0.00001 0.00000 0.00000 3.03335 D14 2.01579 0.00000 -0.00001 0.00001 0.00001 2.01580 D15 -1.12765 0.00000 -0.00001 0.00001 0.00000 -1.12764 D16 2.01579 0.00000 -0.00001 0.00001 0.00001 2.01580 D17 -1.12765 0.00000 -0.00001 0.00001 0.00000 -1.12764 D18 -2.15038 0.00000 -0.00001 0.00001 0.00001 -2.15038 D19 0.98936 0.00000 0.00000 0.00001 0.00000 0.98937 D20 -0.10639 0.00000 -0.00001 0.00001 0.00000 -0.10639 D21 3.03335 0.00000 -0.00001 0.00000 0.00000 3.03335 D22 -3.13983 0.00000 0.00000 -0.00001 0.00000 -3.13984 D23 0.00613 0.00000 0.00000 0.00000 0.00000 0.00612 D24 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D25 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D26 -3.13983 0.00000 0.00000 -0.00001 0.00000 -3.13984 D27 0.00613 0.00000 0.00000 0.00000 0.00000 0.00612 D28 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D29 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.261545D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5594 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5087 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5087 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3419 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0864 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3419 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0864 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0923 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0241 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4015 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.3461 -DE/DX = 0.0 ! ! A6 A(4,1,12) 114.1294 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.0241 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4015 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.1294 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.0923 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6056 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.3461 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.8769 -DE/DX = 0.0 ! ! A14 A(4,7,9) 116.2304 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8926 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.892 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7104 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3971 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8769 -DE/DX = 0.0 ! ! A20 A(1,12,14) 116.2304 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8926 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.892 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7104 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3971 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.7152 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.9945 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -59.1174 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.9945 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -52.7263 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -174.8382 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -59.1174 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -174.8382 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 63.0499 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -123.2078 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 56.6864 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.0957 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 173.7984 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 115.4963 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.6095 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 115.4963 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -64.6095 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -123.2078 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 56.6864 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -6.0957 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 173.7984 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) -179.8991 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) 0.3511 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2093 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.5405 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.8991 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.3511 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2093 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588903 -0.511018 -0.731254 2 1 0 1.531693 0.056033 -0.742984 3 1 0 0.547466 -1.087755 -1.664983 4 6 0 -0.588903 0.511018 -0.731254 5 1 0 -1.531693 -0.056033 -0.742984 6 1 0 -0.547466 1.087755 -1.664983 7 6 0 -0.582892 1.458965 0.442385 8 6 0 -0.417737 2.787724 0.354627 9 1 0 -0.726852 1.009531 1.425927 10 1 0 -0.420138 3.425728 1.233963 11 1 0 -0.277995 3.284830 -0.603536 12 6 0 0.582892 -1.458965 0.442385 13 6 0 0.417737 -2.787724 0.354627 14 1 0 0.726852 -1.009531 1.425927 15 1 0 0.420138 -3.425728 1.233963 16 1 0 0.277995 -3.284830 -0.603536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100245 0.000000 3 H 1.098269 1.768343 0.000000 4 C 1.559417 2.168888 2.172386 0.000000 5 H 2.168888 3.065436 2.497486 1.100245 0.000000 6 H 2.172386 2.497486 2.435513 1.098269 1.768343 7 C 2.575143 2.800855 3.493493 1.508665 2.144888 8 C 3.615821 3.530887 4.475465 2.528207 3.245398 9 H 2.949018 3.273280 3.946672 2.218327 2.547032 10 H 4.514223 4.367243 5.450842 3.519389 4.155303 11 H 3.895674 3.703990 4.574664 2.794102 3.571074 12 C 1.508665 2.144888 2.140106 2.575143 2.800855 13 C 2.528207 3.245398 2.643019 3.615821 3.530887 14 H 2.218327 2.547032 3.097099 2.949018 3.273280 15 H 3.519389 4.155303 3.726422 4.514223 4.367243 16 H 2.794102 3.571074 2.454877 3.895674 3.703990 6 7 8 9 10 6 H 0.000000 7 C 2.140106 0.000000 8 C 2.643019 1.341857 0.000000 9 H 3.097099 1.090903 2.098859 0.000000 10 H 3.726422 2.126321 1.086410 2.443140 0.000000 11 H 2.454877 2.126193 1.088448 3.081749 1.848367 12 C 3.493493 3.142191 4.363866 2.962474 5.049049 13 C 4.475465 4.363866 5.637698 4.108152 6.331055 14 H 3.946672 2.962474 4.108152 2.487944 4.585189 15 H 5.450842 5.049049 6.331055 4.585189 6.902791 16 H 4.574664 4.933423 6.186924 4.854891 6.992523 11 12 13 14 15 11 H 0.000000 12 C 4.933423 0.000000 13 C 6.186924 1.341857 0.000000 14 H 4.854891 1.090903 2.098859 0.000000 15 H 6.992523 2.126321 1.086410 2.443140 0.000000 16 H 6.593144 2.126193 1.088448 3.081749 1.848367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592131 -0.507273 0.733121 2 1 0 -1.531307 0.065745 0.744851 3 1 0 -0.554353 -1.084262 1.666850 4 6 0 0.592131 0.507273 0.733121 5 1 0 1.531307 -0.065745 0.744851 6 1 0 0.554353 1.084262 1.666850 7 6 0 0.592131 1.455240 -0.440518 8 6 0 0.435405 2.785019 -0.352760 9 1 0 0.733239 1.004901 -1.424060 10 1 0 0.441852 3.422995 -1.232096 11 1 0 0.298818 3.283001 0.605403 12 6 0 -0.592131 -1.455240 -0.440518 13 6 0 -0.435405 -2.785019 -0.352760 14 1 0 -0.733239 -1.004901 -1.424060 15 1 0 -0.441852 -3.422995 -1.232096 16 1 0 -0.298818 -3.283001 0.605403 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3923324 1.5729599 1.4736442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19608 -10.19608 -10.19156 -10.19145 -10.18307 Alpha occ. eigenvalues -- -10.18307 -0.81998 -0.77951 -0.72183 -0.64201 Alpha occ. eigenvalues -- -0.57711 -0.54534 -0.48440 -0.47153 -0.45027 Alpha occ. eigenvalues -- -0.41118 -0.40739 -0.39191 -0.37007 -0.34351 Alpha occ. eigenvalues -- -0.33241 -0.27133 -0.25647 Alpha virt. eigenvalues -- -0.00643 -0.00058 0.01548 0.02106 0.02417 Alpha virt. eigenvalues -- 0.03806 0.04133 0.05324 0.06739 0.07058 Alpha virt. eigenvalues -- 0.07464 0.07833 0.08210 0.10993 0.11204 Alpha virt. eigenvalues -- 0.11246 0.11894 0.12759 0.13523 0.14766 Alpha virt. eigenvalues -- 0.15832 0.17684 0.18828 0.19135 0.20615 Alpha virt. eigenvalues -- 0.21014 0.21628 0.22618 0.23505 0.24542 Alpha virt. eigenvalues -- 0.25841 0.26352 0.26902 0.28559 0.29426 Alpha virt. eigenvalues -- 0.34426 0.34796 0.38070 0.38622 0.41964 Alpha virt. eigenvalues -- 0.42166 0.61107 0.65851 0.66797 0.66935 Alpha virt. eigenvalues -- 0.68471 0.68944 0.70567 0.72525 0.74313 Alpha virt. eigenvalues -- 0.75640 0.75961 0.80904 0.82695 0.84711 Alpha virt. eigenvalues -- 0.89572 0.94504 0.94954 0.97927 0.98441 Alpha virt. eigenvalues -- 1.02722 1.04818 1.09114 1.09438 1.11274 Alpha virt. eigenvalues -- 1.13085 1.15418 1.15651 1.19362 1.25610 Alpha virt. eigenvalues -- 1.28519 1.31497 1.38147 1.55139 1.62623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.132144 0.404038 0.432224 -0.019094 -0.083462 -0.076685 2 H 0.404038 0.537251 -0.034558 -0.083462 0.004918 -0.003092 3 H 0.432224 -0.034558 0.549291 -0.076685 -0.003092 -0.002278 4 C -0.019094 -0.083462 -0.076685 6.132144 0.404038 0.432224 5 H -0.083462 0.004918 -0.003092 0.404038 0.537251 -0.034558 6 H -0.076685 -0.003092 -0.002278 0.432224 -0.034558 0.549291 7 C -0.168587 0.019950 0.016280 -0.079151 -0.020712 -0.098892 8 C 0.064502 -0.011200 0.007704 0.064607 -0.020707 0.012045 9 H 0.016707 -0.000150 -0.000038 -0.060498 -0.002772 0.004055 10 H 0.003934 -0.000046 0.000003 0.009341 -0.000175 0.000218 11 H 0.009270 0.000020 -0.000014 -0.000305 0.000145 0.003218 12 C -0.079151 -0.020712 -0.098892 -0.168587 0.019950 0.016280 13 C 0.064607 -0.020707 0.012045 0.064502 -0.011200 0.007704 14 H -0.060498 -0.002772 0.004055 0.016707 -0.000150 -0.000038 15 H 0.009341 -0.000175 0.000218 0.003934 -0.000046 0.000003 16 H -0.000305 0.000145 0.003218 0.009270 0.000020 -0.000014 7 8 9 10 11 12 1 C -0.168587 0.064502 0.016707 0.003934 0.009270 -0.079151 2 H 0.019950 -0.011200 -0.000150 -0.000046 0.000020 -0.020712 3 H 0.016280 0.007704 -0.000038 0.000003 -0.000014 -0.098892 4 C -0.079151 0.064607 -0.060498 0.009341 -0.000305 -0.168587 5 H -0.020712 -0.020707 -0.002772 -0.000175 0.000145 0.019950 6 H -0.098892 0.012045 0.004055 0.000218 0.003218 0.016280 7 C 5.948429 0.059660 0.301425 -0.088759 -0.144997 0.099539 8 C 0.059660 5.416434 0.026166 0.425836 0.470635 -0.078474 9 H 0.301425 0.026166 0.543229 -0.005554 0.004229 0.001043 10 H -0.088759 0.425836 -0.005554 0.523355 -0.032667 -0.001993 11 H -0.144997 0.470635 0.004229 -0.032667 0.526889 -0.000831 12 C 0.099539 -0.078474 0.001043 -0.001993 -0.000831 5.948429 13 C -0.078474 0.040893 0.005362 0.000512 0.000505 0.059660 14 H 0.001043 0.005362 0.000357 0.000008 -0.000001 0.301425 15 H -0.001993 0.000512 0.000008 0.000000 0.000000 -0.088759 16 H -0.000831 0.000505 -0.000001 0.000000 0.000000 -0.144997 13 14 15 16 1 C 0.064607 -0.060498 0.009341 -0.000305 2 H -0.020707 -0.002772 -0.000175 0.000145 3 H 0.012045 0.004055 0.000218 0.003218 4 C 0.064502 0.016707 0.003934 0.009270 5 H -0.011200 -0.000150 -0.000046 0.000020 6 H 0.007704 -0.000038 0.000003 -0.000014 7 C -0.078474 0.001043 -0.001993 -0.000831 8 C 0.040893 0.005362 0.000512 0.000505 9 H 0.005362 0.000357 0.000008 -0.000001 10 H 0.000512 0.000008 0.000000 0.000000 11 H 0.000505 -0.000001 0.000000 0.000000 12 C 0.059660 0.301425 -0.088759 -0.144997 13 C 5.416434 0.026166 0.425836 0.470635 14 H 0.026166 0.543229 -0.005554 0.004229 15 H 0.425836 -0.005554 0.523355 -0.032667 16 H 0.470635 0.004229 -0.032667 0.526889 Mulliken atomic charges: 1 1 C -0.648983 2 H 0.210551 3 H 0.190519 4 C -0.648983 5 H 0.210551 6 H 0.190519 7 C 0.236069 8 C -0.484481 9 H 0.166434 10 H 0.165986 11 H 0.163905 12 C 0.236069 13 C -0.484481 14 H 0.166434 15 H 0.165986 16 H 0.163905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.247913 4 C -0.247913 7 C 0.402503 8 C -0.154590 12 C 0.402503 13 C -0.154590 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.4851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9250 YY= -39.2276 ZZ= -37.0267 XY= -1.0747 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1986 YY= 0.4989 ZZ= 2.6997 XY= -1.0747 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1639 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7028 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4686 XYZ= -0.8859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.1578 YYYY= -880.2396 ZZZZ= -159.5060 XXXY= -109.4249 XXXZ= 0.0000 YYYX= -100.1234 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.3489 XXZZ= -52.9273 YYZZ= -165.6699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.3843 N-N= 2.136262524182D+02 E-N=-9.695665887221D+02 KE= 2.330829674435D+02 Symmetry A KE= 1.176328903012D+02 Symmetry B KE= 1.154500771422D+02 1|1|UNPC-CHWS-138|FOpt|RB3LYP|6-31+G|C6H10|LKB110|30-Jan-2013|0||# opt =tight freq b3lyp/6-31+g geom=connectivity int=grid=ultrafine||Gauche_ optimisation_freq_631G||0,1|C,0.5889027979,-0.5110176329,-0.7312538694 |H,1.5316934361,0.0560333804,-0.7429838997|H,0.5474663429,-1.087755430 7,-1.6649831511|C,-0.5889027979,0.5110176329,-0.7312538694|H,-1.531693 4361,-0.0560333804,-0.7429838997|H,-0.5474663429,1.0877554307,-1.66498 31511|C,-0.5828917184,1.4589650207,0.4423851749|C,-0.4177365615,2.7877 243298,0.3546271044|H,-0.7268519935,1.009530729,1.4259268994|H,-0.4201 378591,3.4257282713,1.2339630818|H,-0.2779947268,3.2848296063,-0.60353 63403|C,0.5828917184,-1.4589650207,0.4423851749|C,0.4177365615,-2.7877 243298,0.3546271044|H,0.7268519935,-1.009530729,1.4259268994|H,0.42013 78591,-3.4257282713,1.2339630818|H,0.2779947268,-3.2848296063,-0.60353 63403||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5698029|RMSD=8.125e- 009|RMSF=6.314e-007|Dipole=0.,0.,-0.0962197|Quadrupole=-2.367835,0.360 6398,2.0071952,0.8164132,0.,0.|PG=C02 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 10 minutes 40.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 16:16:20 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq ------------------------------------------------------------------ 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_GAUCHE_OPT_FREQ_631G.chk ----------------------------- Gauche_optimisation_freq_631G ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5889027979,-0.5110176329,-0.7312538694 H,0,1.5316934361,0.0560333804,-0.7429838997 H,0,0.5474663429,-1.0877554307,-1.6649831511 C,0,-0.5889027979,0.5110176329,-0.7312538694 H,0,-1.5316934361,-0.0560333804,-0.7429838997 H,0,-0.5474663429,1.0877554307,-1.6649831511 C,0,-0.5828917184,1.4589650207,0.4423851749 C,0,-0.4177365615,2.7877243298,0.3546271044 H,0,-0.7268519935,1.009530729,1.4259268994 H,0,-0.4201378591,3.4257282713,1.2339630818 H,0,-0.2779947268,3.2848296063,-0.6035363403 C,0,0.5828917184,-1.4589650207,0.4423851749 C,0,0.4177365615,-2.7877243298,0.3546271044 H,0,0.7268519935,-1.009530729,1.4259268994 H,0,0.4201378591,-3.4257282713,1.2339630818 H,0,0.2779947268,-3.2848296063,-0.6035363403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5594 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5087 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5087 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3419 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3419 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0909 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.0923 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0241 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.6056 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4015 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 109.3461 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 114.1294 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.0241 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.4015 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 114.1294 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.0923 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.6056 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.3461 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 124.8769 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 116.2304 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.8926 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 121.892 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 121.7104 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 116.3971 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 124.8769 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 116.2304 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.8926 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.892 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.7104 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.3971 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 178.7152 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 62.9945 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -59.1174 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 62.9945 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -52.7263 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -174.8382 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -59.1174 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) -174.8382 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,7) 63.0499 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) -123.2078 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) 56.6864 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,13) -6.0957 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,14) 173.7984 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,13) 115.4963 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,14) -64.6095 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) 115.4963 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,9) -64.6095 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -123.2078 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,9) 56.6864 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) -6.0957 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,9) 173.7984 calculate D2E/DX2 analytically ! ! D22 D(4,7,8,10) -179.8991 calculate D2E/DX2 analytically ! ! D23 D(4,7,8,11) 0.3511 calculate D2E/DX2 analytically ! ! D24 D(9,7,8,10) 0.2093 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,11) -179.5405 calculate D2E/DX2 analytically ! ! D26 D(1,12,13,15) -179.8991 calculate D2E/DX2 analytically ! ! D27 D(1,12,13,16) 0.3511 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.2093 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) -179.5405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588903 -0.511018 -0.731254 2 1 0 1.531693 0.056033 -0.742984 3 1 0 0.547466 -1.087755 -1.664983 4 6 0 -0.588903 0.511018 -0.731254 5 1 0 -1.531693 -0.056033 -0.742984 6 1 0 -0.547466 1.087755 -1.664983 7 6 0 -0.582892 1.458965 0.442385 8 6 0 -0.417737 2.787724 0.354627 9 1 0 -0.726852 1.009531 1.425927 10 1 0 -0.420138 3.425728 1.233963 11 1 0 -0.277995 3.284830 -0.603536 12 6 0 0.582892 -1.458965 0.442385 13 6 0 0.417737 -2.787724 0.354627 14 1 0 0.726852 -1.009531 1.425927 15 1 0 0.420138 -3.425728 1.233963 16 1 0 0.277995 -3.284830 -0.603536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100245 0.000000 3 H 1.098269 1.768343 0.000000 4 C 1.559417 2.168888 2.172386 0.000000 5 H 2.168888 3.065436 2.497486 1.100245 0.000000 6 H 2.172386 2.497486 2.435513 1.098269 1.768343 7 C 2.575143 2.800855 3.493493 1.508665 2.144888 8 C 3.615821 3.530887 4.475465 2.528207 3.245398 9 H 2.949018 3.273280 3.946672 2.218327 2.547032 10 H 4.514223 4.367243 5.450842 3.519389 4.155303 11 H 3.895674 3.703990 4.574664 2.794102 3.571074 12 C 1.508665 2.144888 2.140106 2.575143 2.800855 13 C 2.528207 3.245398 2.643019 3.615821 3.530887 14 H 2.218327 2.547032 3.097099 2.949018 3.273280 15 H 3.519389 4.155303 3.726422 4.514223 4.367243 16 H 2.794102 3.571074 2.454877 3.895674 3.703990 6 7 8 9 10 6 H 0.000000 7 C 2.140106 0.000000 8 C 2.643019 1.341857 0.000000 9 H 3.097099 1.090903 2.098859 0.000000 10 H 3.726422 2.126321 1.086410 2.443140 0.000000 11 H 2.454877 2.126193 1.088448 3.081749 1.848367 12 C 3.493493 3.142191 4.363866 2.962474 5.049049 13 C 4.475465 4.363866 5.637698 4.108152 6.331055 14 H 3.946672 2.962474 4.108152 2.487944 4.585189 15 H 5.450842 5.049049 6.331055 4.585189 6.902791 16 H 4.574664 4.933423 6.186924 4.854891 6.992523 11 12 13 14 15 11 H 0.000000 12 C 4.933423 0.000000 13 C 6.186924 1.341857 0.000000 14 H 4.854891 1.090903 2.098859 0.000000 15 H 6.992523 2.126321 1.086410 2.443140 0.000000 16 H 6.593144 2.126193 1.088448 3.081749 1.848367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592131 -0.507273 0.733121 2 1 0 -1.531307 0.065745 0.744851 3 1 0 -0.554353 -1.084262 1.666850 4 6 0 0.592131 0.507273 0.733121 5 1 0 1.531307 -0.065745 0.744851 6 1 0 0.554353 1.084262 1.666850 7 6 0 0.592131 1.455240 -0.440518 8 6 0 0.435405 2.785019 -0.352760 9 1 0 0.733239 1.004901 -1.424060 10 1 0 0.441852 3.422995 -1.232096 11 1 0 0.298818 3.283001 0.605403 12 6 0 -0.592131 -1.455240 -0.440518 13 6 0 -0.435405 -2.785019 -0.352760 14 1 0 -0.733239 -1.004901 -1.424060 15 1 0 -0.441852 -3.422995 -1.232096 16 1 0 -0.298818 -3.283001 0.605403 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3923324 1.5729599 1.4736442 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A symmetry. There are 49 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6262524182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\REACT_GAUCHE_OPT_FREQ_631G.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=13113330. SCF Done: E(RB3LYP) = -234.569802892 A.U. after 1 cycles Convg = 0.6165D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.46225887D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12574794. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 6.39D-15 3.70D-09 XBig12= 1.00D+02 6.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.39D-15 3.70D-09 XBig12= 1.92D+01 8.14D-01. 27 vectors produced by pass 2 Test12= 6.39D-15 3.70D-09 XBig12= 8.90D-01 1.56D-01. 27 vectors produced by pass 3 Test12= 6.39D-15 3.70D-09 XBig12= 3.71D-03 1.00D-02. 27 vectors produced by pass 4 Test12= 6.39D-15 3.70D-09 XBig12= 1.14D-05 4.86D-04. 18 vectors produced by pass 5 Test12= 6.39D-15 3.70D-09 XBig12= 1.40D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 6.39D-15 3.70D-09 XBig12= 1.56D-11 4.90D-07. 1 vectors produced by pass 7 Test12= 6.39D-15 3.70D-09 XBig12= 1.25D-14 1.38D-08. Inverted reduced A of dimension 158 with in-core refinement. Isotropic polarizability for W= 0.000000 73.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19608 -10.19608 -10.19156 -10.19145 -10.18307 Alpha occ. eigenvalues -- -10.18307 -0.81998 -0.77951 -0.72183 -0.64201 Alpha occ. eigenvalues -- -0.57711 -0.54534 -0.48440 -0.47153 -0.45027 Alpha occ. eigenvalues -- -0.41118 -0.40739 -0.39191 -0.37007 -0.34351 Alpha occ. eigenvalues -- -0.33241 -0.27133 -0.25647 Alpha virt. eigenvalues -- -0.00643 -0.00058 0.01548 0.02106 0.02417 Alpha virt. eigenvalues -- 0.03806 0.04133 0.05324 0.06739 0.07058 Alpha virt. eigenvalues -- 0.07464 0.07833 0.08210 0.10993 0.11204 Alpha virt. eigenvalues -- 0.11246 0.11894 0.12759 0.13523 0.14766 Alpha virt. eigenvalues -- 0.15832 0.17684 0.18828 0.19135 0.20615 Alpha virt. eigenvalues -- 0.21014 0.21628 0.22618 0.23505 0.24542 Alpha virt. eigenvalues -- 0.25841 0.26352 0.26902 0.28559 0.29426 Alpha virt. eigenvalues -- 0.34426 0.34796 0.38070 0.38622 0.41964 Alpha virt. eigenvalues -- 0.42166 0.61107 0.65851 0.66797 0.66935 Alpha virt. eigenvalues -- 0.68471 0.68944 0.70567 0.72525 0.74313 Alpha virt. eigenvalues -- 0.75640 0.75961 0.80904 0.82695 0.84711 Alpha virt. eigenvalues -- 0.89572 0.94504 0.94954 0.97927 0.98441 Alpha virt. eigenvalues -- 1.02722 1.04818 1.09114 1.09438 1.11274 Alpha virt. eigenvalues -- 1.13085 1.15418 1.15651 1.19362 1.25610 Alpha virt. eigenvalues -- 1.28519 1.31497 1.38147 1.55139 1.62623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.132144 0.404038 0.432224 -0.019094 -0.083462 -0.076685 2 H 0.404038 0.537251 -0.034558 -0.083462 0.004918 -0.003092 3 H 0.432224 -0.034558 0.549291 -0.076685 -0.003092 -0.002278 4 C -0.019094 -0.083462 -0.076685 6.132144 0.404038 0.432224 5 H -0.083462 0.004918 -0.003092 0.404038 0.537251 -0.034558 6 H -0.076685 -0.003092 -0.002278 0.432224 -0.034558 0.549291 7 C -0.168587 0.019950 0.016280 -0.079151 -0.020712 -0.098892 8 C 0.064502 -0.011200 0.007704 0.064607 -0.020707 0.012045 9 H 0.016707 -0.000150 -0.000038 -0.060498 -0.002772 0.004055 10 H 0.003934 -0.000046 0.000003 0.009341 -0.000175 0.000218 11 H 0.009270 0.000020 -0.000014 -0.000305 0.000145 0.003218 12 C -0.079151 -0.020712 -0.098892 -0.168587 0.019950 0.016280 13 C 0.064607 -0.020707 0.012045 0.064502 -0.011200 0.007704 14 H -0.060498 -0.002772 0.004055 0.016707 -0.000150 -0.000038 15 H 0.009341 -0.000175 0.000218 0.003934 -0.000046 0.000003 16 H -0.000305 0.000145 0.003218 0.009270 0.000020 -0.000014 7 8 9 10 11 12 1 C -0.168587 0.064502 0.016707 0.003934 0.009270 -0.079151 2 H 0.019950 -0.011200 -0.000150 -0.000046 0.000020 -0.020712 3 H 0.016280 0.007704 -0.000038 0.000003 -0.000014 -0.098892 4 C -0.079151 0.064607 -0.060498 0.009341 -0.000305 -0.168587 5 H -0.020712 -0.020707 -0.002772 -0.000175 0.000145 0.019950 6 H -0.098892 0.012045 0.004055 0.000218 0.003218 0.016280 7 C 5.948430 0.059660 0.301425 -0.088759 -0.144997 0.099539 8 C 0.059660 5.416434 0.026166 0.425836 0.470635 -0.078474 9 H 0.301425 0.026166 0.543229 -0.005554 0.004229 0.001043 10 H -0.088759 0.425836 -0.005554 0.523355 -0.032667 -0.001993 11 H -0.144997 0.470635 0.004229 -0.032667 0.526889 -0.000831 12 C 0.099539 -0.078474 0.001043 -0.001993 -0.000831 5.948430 13 C -0.078474 0.040893 0.005362 0.000512 0.000505 0.059660 14 H 0.001043 0.005362 0.000357 0.000008 -0.000001 0.301425 15 H -0.001993 0.000512 0.000008 0.000000 0.000000 -0.088759 16 H -0.000831 0.000505 -0.000001 0.000000 0.000000 -0.144997 13 14 15 16 1 C 0.064607 -0.060498 0.009341 -0.000305 2 H -0.020707 -0.002772 -0.000175 0.000145 3 H 0.012045 0.004055 0.000218 0.003218 4 C 0.064502 0.016707 0.003934 0.009270 5 H -0.011200 -0.000150 -0.000046 0.000020 6 H 0.007704 -0.000038 0.000003 -0.000014 7 C -0.078474 0.001043 -0.001993 -0.000831 8 C 0.040893 0.005362 0.000512 0.000505 9 H 0.005362 0.000357 0.000008 -0.000001 10 H 0.000512 0.000008 0.000000 0.000000 11 H 0.000505 -0.000001 0.000000 0.000000 12 C 0.059660 0.301425 -0.088759 -0.144997 13 C 5.416434 0.026166 0.425836 0.470635 14 H 0.026166 0.543229 -0.005554 0.004229 15 H 0.425836 -0.005554 0.523355 -0.032667 16 H 0.470635 0.004229 -0.032667 0.526889 Mulliken atomic charges: 1 1 C -0.648983 2 H 0.210551 3 H 0.190519 4 C -0.648983 5 H 0.210551 6 H 0.190519 7 C 0.236068 8 C -0.484481 9 H 0.166434 10 H 0.165986 11 H 0.163905 12 C 0.236068 13 C -0.484481 14 H 0.166434 15 H 0.165986 16 H 0.163905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.247913 4 C -0.247913 7 C 0.402502 8 C -0.154589 12 C 0.402502 13 C -0.154589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.095806 2 H -0.024417 3 H -0.049005 4 C 0.095807 5 H -0.024417 6 H -0.049005 7 C 0.035042 8 C -0.139879 9 H 0.018147 10 H 0.031730 11 H 0.032575 12 C 0.035042 13 C -0.139879 14 H 0.018147 15 H 0.031730 16 H 0.032575 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022385 2 H 0.000000 3 H 0.000000 4 C 0.022385 5 H 0.000000 6 H 0.000000 7 C 0.053189 8 C -0.075574 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.053189 13 C -0.075574 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.4851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9250 YY= -39.2276 ZZ= -37.0267 XY= -1.0747 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1986 YY= 0.4989 ZZ= 2.6997 XY= -1.0747 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1639 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7028 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4686 XYZ= -0.8859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.1578 YYYY= -880.2394 ZZZZ= -159.5060 XXXY= -109.4249 XXXZ= 0.0000 YYYX= -100.1234 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.3489 XXZZ= -52.9273 YYZZ= -165.6699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.3843 N-N= 2.136262524182D+02 E-N=-9.695665895321D+02 KE= 2.330829674059D+02 Symmetry A KE= 1.176328902558D+02 Symmetry B KE= 1.154500771500D+02 Exact polarizability: 54.060 1.087 104.890 0.000 0.000 62.285 Approx polarizability: 69.068 -6.447 139.367 0.000 0.000 81.849 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.0106 -3.7018 -3.4516 -0.0009 -0.0006 0.0002 Low frequencies --- 67.6891 71.6108 135.8328 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 67.6876 71.6098 135.8324 Red. masses -- 2.6684 2.3779 2.3724 Frc consts -- 0.0072 0.0072 0.0258 IR Inten -- 0.0164 0.0780 0.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.11 -0.09 -0.01 0.03 -0.08 0.09 -0.09 2 1 0.00 -0.01 -0.22 -0.09 -0.03 0.08 0.01 0.24 -0.19 3 1 -0.06 0.07 -0.06 -0.03 -0.02 0.02 -0.21 0.16 -0.05 4 6 -0.01 0.00 -0.11 -0.09 -0.01 -0.03 0.08 -0.09 -0.09 5 1 0.00 0.01 -0.22 -0.09 -0.03 -0.08 -0.01 -0.24 -0.19 6 1 0.06 -0.07 -0.06 -0.03 -0.02 -0.02 0.21 -0.16 -0.05 7 6 -0.09 0.11 -0.03 -0.12 -0.01 -0.02 0.13 0.00 -0.01 8 6 0.08 0.12 0.14 0.20 0.02 0.01 -0.10 -0.03 0.10 9 1 -0.31 0.20 -0.09 -0.39 -0.04 -0.05 0.30 0.11 -0.04 10 1 0.01 0.21 0.20 0.18 0.03 0.01 -0.10 0.07 0.18 11 1 0.30 0.04 0.21 0.48 0.05 0.04 -0.28 -0.16 0.14 12 6 0.09 -0.11 -0.03 -0.12 -0.01 0.02 -0.13 0.00 -0.01 13 6 -0.08 -0.12 0.14 0.20 0.02 -0.01 0.10 0.03 0.10 14 1 0.31 -0.20 -0.09 -0.39 -0.04 0.05 -0.30 -0.11 -0.04 15 1 -0.01 -0.21 0.20 0.18 0.03 -0.01 0.10 -0.07 0.18 16 1 -0.30 -0.04 0.21 0.48 0.05 -0.04 0.28 0.16 0.14 4 5 6 A B A Frequencies -- 254.5567 364.7483 411.7071 Red. masses -- 1.9426 2.0352 2.0280 Frc consts -- 0.0742 0.1595 0.2025 IR Inten -- 0.0006 4.2144 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.01 0.08 0.00 -0.13 0.08 -0.05 -0.02 2 1 0.00 -0.18 0.14 0.11 0.05 -0.13 0.00 -0.17 0.22 3 1 0.24 -0.09 -0.02 -0.03 -0.08 -0.17 0.28 -0.20 -0.12 4 6 -0.06 0.08 -0.01 0.08 0.00 0.13 -0.08 0.05 -0.02 5 1 0.00 0.18 0.14 0.11 0.05 0.13 0.00 0.17 0.22 6 1 -0.24 0.09 -0.02 -0.03 -0.08 0.17 -0.28 0.20 -0.12 7 6 0.10 0.10 0.00 -0.04 0.00 0.14 -0.02 -0.08 -0.10 8 6 0.02 0.10 -0.01 -0.02 0.01 -0.06 0.01 -0.10 0.09 9 1 0.40 0.13 0.03 -0.30 -0.12 0.16 0.04 -0.05 -0.11 10 1 0.25 0.12 0.01 -0.24 -0.19 -0.20 0.07 0.10 0.24 11 1 -0.27 0.07 -0.03 0.23 0.23 -0.14 -0.02 -0.33 0.21 12 6 -0.10 -0.10 0.00 -0.04 0.00 -0.14 0.02 0.08 -0.10 13 6 -0.02 -0.10 -0.01 -0.02 0.01 0.06 -0.01 0.10 0.09 14 1 -0.40 -0.13 0.03 -0.30 -0.12 -0.16 -0.04 0.05 -0.11 15 1 -0.25 -0.12 0.01 -0.24 -0.19 0.20 -0.07 -0.10 0.24 16 1 0.27 -0.07 -0.03 0.23 0.23 0.14 0.02 0.33 0.21 7 8 9 B A B Frequencies -- 459.9448 635.8290 717.0542 Red. masses -- 1.6294 1.4151 1.6778 Frc consts -- 0.2031 0.3371 0.5083 IR Inten -- 1.8696 0.0067 33.2039 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.04 -0.03 -0.03 0.01 0.08 0.04 -0.03 2 1 0.07 0.18 -0.31 -0.03 -0.03 0.23 0.20 0.24 0.00 3 1 -0.20 0.26 0.07 0.15 -0.09 -0.03 -0.03 0.05 -0.02 4 6 0.03 0.10 0.04 0.03 0.03 0.01 0.08 0.04 0.03 5 1 0.07 0.18 0.31 0.03 0.03 0.23 0.20 0.24 0.00 6 1 -0.20 0.26 -0.07 -0.15 0.09 -0.03 -0.03 0.05 0.02 7 6 0.01 -0.05 -0.07 0.12 0.03 -0.02 -0.14 -0.03 0.02 8 6 -0.01 -0.07 0.06 -0.02 0.02 0.00 0.02 -0.03 0.01 9 1 -0.18 -0.08 -0.07 -0.20 0.01 -0.06 0.14 -0.04 0.06 10 1 -0.24 0.05 0.15 -0.50 0.00 -0.02 0.51 0.01 0.04 11 1 0.19 -0.21 0.16 0.31 0.02 0.04 -0.28 -0.05 -0.02 12 6 0.01 -0.05 0.07 -0.12 -0.03 -0.02 -0.14 -0.03 -0.02 13 6 -0.01 -0.07 -0.06 0.02 -0.02 0.00 0.02 -0.03 -0.01 14 1 -0.18 -0.08 0.07 0.20 -0.01 -0.06 0.14 -0.04 -0.06 15 1 -0.24 0.05 -0.15 0.50 0.00 -0.02 0.51 0.01 -0.04 16 1 0.19 -0.21 -0.16 -0.31 -0.02 0.04 -0.28 -0.05 0.02 10 11 12 B A B Frequencies -- 829.0902 848.6510 961.7191 Red. masses -- 1.7278 2.2226 1.5003 Frc consts -- 0.6998 0.9431 0.8176 IR Inten -- 11.1655 0.0459 1.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.01 -0.11 -0.06 0.14 -0.01 0.03 0.11 2 1 -0.22 -0.16 0.36 -0.06 0.03 -0.06 0.03 0.09 -0.04 3 1 0.43 0.01 -0.11 -0.39 -0.14 0.10 -0.06 0.20 0.21 4 6 -0.04 0.15 0.01 0.11 0.06 0.14 -0.01 0.03 -0.11 5 1 -0.22 -0.16 -0.36 0.06 -0.03 -0.06 0.03 0.09 0.04 6 1 0.43 0.01 0.11 0.39 0.14 0.10 -0.06 0.20 -0.21 7 6 0.02 -0.03 0.06 -0.02 0.03 -0.12 0.01 -0.02 0.05 8 6 0.01 -0.07 0.01 0.00 0.05 -0.05 0.01 -0.04 0.07 9 1 0.00 -0.17 0.12 0.04 -0.07 -0.07 0.02 0.20 -0.04 10 1 -0.01 -0.07 0.02 0.06 0.36 0.18 -0.01 -0.41 -0.20 11 1 -0.02 -0.10 0.03 -0.05 -0.26 0.11 -0.01 0.33 -0.13 12 6 0.02 -0.03 -0.06 0.02 -0.03 -0.12 0.01 -0.02 -0.05 13 6 0.01 -0.07 -0.01 0.00 -0.05 -0.05 0.01 -0.04 -0.07 14 1 0.00 -0.17 -0.12 -0.04 0.07 -0.07 0.02 0.20 0.04 15 1 -0.01 -0.07 -0.02 -0.06 -0.36 0.18 -0.01 -0.41 0.20 16 1 -0.02 -0.10 -0.03 0.05 0.26 0.11 -0.01 0.33 0.13 13 14 15 A B A Frequencies -- 977.1275 978.8550 1014.4519 Red. masses -- 1.3144 1.3202 1.3666 Frc consts -- 0.7394 0.7453 0.8286 IR Inten -- 0.9555 137.0296 0.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.07 0.09 0.02 2 1 -0.01 0.02 0.06 0.01 0.02 0.00 -0.06 0.09 0.38 3 1 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.12 -0.16 -0.13 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.07 -0.09 0.02 5 1 0.01 -0.02 0.06 0.01 0.02 0.00 0.06 -0.09 0.38 6 1 -0.04 0.01 -0.01 0.00 -0.01 0.01 -0.12 0.16 -0.13 7 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.04 8 6 -0.11 -0.01 -0.01 0.11 0.01 0.01 0.00 0.03 0.02 9 1 0.06 0.03 -0.01 -0.08 -0.02 0.00 -0.25 0.18 -0.16 10 1 0.46 0.04 0.03 -0.43 -0.03 -0.03 0.20 -0.07 -0.05 11 1 0.51 0.08 0.04 -0.54 -0.07 -0.04 -0.26 0.17 -0.09 12 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 -0.04 13 6 0.11 0.01 -0.01 0.11 0.01 -0.01 0.00 -0.03 0.02 14 1 -0.06 -0.03 -0.01 -0.08 -0.02 0.00 0.25 -0.18 -0.16 15 1 -0.46 -0.04 0.03 -0.43 -0.03 0.03 -0.20 0.07 -0.05 16 1 -0.51 -0.08 0.04 -0.54 -0.07 0.04 0.26 -0.17 -0.09 16 17 18 A B A Frequencies -- 1032.5161 1039.7315 1054.5683 Red. masses -- 2.4418 1.1250 1.2830 Frc consts -- 1.5338 0.7165 0.8407 IR Inten -- 0.4699 27.1627 0.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.18 0.06 0.00 0.00 0.00 -0.03 0.04 0.01 2 1 0.17 0.22 0.15 -0.03 -0.06 -0.07 -0.03 0.04 0.12 3 1 0.20 0.28 0.12 0.03 0.03 0.02 0.06 -0.06 -0.05 4 6 -0.14 -0.18 0.06 0.00 0.00 0.00 0.03 -0.04 0.01 5 1 -0.17 -0.22 0.15 -0.03 -0.06 0.07 0.03 -0.04 0.12 6 1 -0.20 -0.28 0.12 0.03 0.03 -0.02 -0.06 0.06 -0.05 7 6 0.00 0.02 -0.03 0.07 0.01 0.00 -0.09 -0.01 -0.03 8 6 0.00 0.06 -0.07 -0.02 0.00 0.01 0.02 0.01 0.02 9 1 -0.02 -0.08 0.01 -0.56 -0.03 -0.07 0.56 0.14 -0.01 10 1 -0.09 0.35 0.14 0.30 0.00 0.01 -0.24 -0.07 -0.05 11 1 0.04 -0.21 0.08 -0.26 0.02 -0.04 0.21 0.11 -0.01 12 6 0.00 -0.02 -0.03 0.07 0.01 0.00 0.09 0.01 -0.03 13 6 0.00 -0.06 -0.07 -0.02 0.00 -0.01 -0.02 -0.01 0.02 14 1 0.02 0.08 0.01 -0.56 -0.03 0.07 -0.56 -0.14 -0.01 15 1 0.09 -0.35 0.14 0.30 0.00 -0.01 0.24 0.07 -0.05 16 1 -0.04 0.21 0.08 -0.26 0.02 0.04 -0.21 -0.11 -0.01 19 20 21 A B B Frequencies -- 1142.1137 1164.3273 1253.8617 Red. masses -- 1.8907 1.5686 1.3682 Frc consts -- 1.4531 1.2529 1.2674 IR Inten -- 1.8417 5.8750 1.1315 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.08 -0.03 -0.01 0.11 -0.03 0.01 -0.06 2 1 0.18 0.10 -0.18 0.22 0.41 0.20 0.16 0.33 0.30 3 1 -0.34 -0.14 0.01 -0.20 -0.07 0.07 -0.09 -0.32 -0.26 4 6 -0.14 0.00 0.08 -0.03 -0.01 -0.11 -0.03 0.01 0.06 5 1 -0.18 -0.10 -0.18 0.22 0.41 -0.20 0.16 0.33 -0.30 6 1 0.34 0.14 0.01 -0.20 -0.07 -0.07 -0.09 -0.32 0.26 7 6 0.05 0.00 -0.09 0.04 0.01 0.10 0.03 0.02 -0.09 8 6 -0.01 -0.01 0.06 0.00 -0.01 -0.04 0.00 -0.03 0.04 9 1 -0.03 0.22 -0.20 -0.09 -0.22 0.18 -0.04 0.06 -0.12 10 1 -0.02 -0.24 -0.12 -0.05 0.14 0.07 0.00 -0.20 -0.08 11 1 0.04 0.27 -0.08 0.03 -0.21 0.07 0.00 0.12 -0.04 12 6 -0.05 0.00 -0.09 0.04 0.01 -0.10 0.03 0.02 0.09 13 6 0.01 0.01 0.06 0.00 -0.01 0.04 0.00 -0.03 -0.04 14 1 0.03 -0.22 -0.20 -0.09 -0.22 -0.18 -0.04 0.06 0.12 15 1 0.02 0.24 -0.12 -0.05 0.14 -0.07 0.00 -0.20 0.08 16 1 -0.04 -0.27 -0.08 0.03 -0.21 -0.07 0.00 0.12 0.04 22 23 24 A B A Frequencies -- 1308.4609 1347.7246 1349.5415 Red. masses -- 1.2589 1.2499 1.2033 Frc consts -- 1.2699 1.3376 1.2912 IR Inten -- 0.7985 0.0409 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.01 0.00 -0.02 0.01 0.07 0.03 2 1 -0.04 -0.03 -0.04 0.02 0.04 0.03 -0.32 -0.46 -0.15 3 1 0.26 0.51 0.35 0.04 0.01 -0.02 -0.02 0.02 0.01 4 6 0.04 0.03 0.03 -0.01 0.00 0.02 -0.01 -0.07 0.03 5 1 0.04 0.03 -0.04 0.02 0.04 -0.03 0.32 0.46 -0.15 6 1 -0.26 -0.51 0.35 0.04 0.01 0.02 0.02 -0.02 0.01 7 6 0.00 0.01 -0.08 -0.01 0.03 0.06 0.01 0.02 0.02 8 6 0.00 -0.02 0.04 0.01 -0.06 -0.06 0.00 -0.03 -0.03 9 1 -0.01 0.00 -0.08 -0.06 0.58 -0.21 -0.03 0.32 -0.12 10 1 0.04 -0.14 -0.06 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 11 1 -0.03 0.08 -0.03 0.03 -0.30 0.07 0.04 -0.16 0.04 12 6 0.00 -0.01 -0.08 -0.01 0.03 -0.06 -0.01 -0.02 0.02 13 6 0.00 0.02 0.04 0.01 -0.06 0.06 0.00 0.03 -0.03 14 1 0.01 0.00 -0.08 -0.06 0.58 0.21 0.03 -0.32 -0.12 15 1 -0.04 0.14 -0.06 0.00 -0.01 0.01 0.02 0.02 -0.02 16 1 0.03 -0.08 -0.03 0.03 -0.30 -0.07 -0.04 0.16 0.04 25 26 27 A B A Frequencies -- 1364.3716 1394.9669 1486.4306 Red. masses -- 1.2558 1.3380 1.1773 Frc consts -- 1.3774 1.5340 1.5325 IR Inten -- 0.8947 5.8152 0.4543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.05 -0.06 -0.08 -0.01 -0.02 0.01 2 1 0.22 0.29 0.09 0.16 0.27 0.15 0.01 0.00 -0.16 3 1 0.03 0.05 0.07 0.35 0.41 0.19 0.12 0.01 0.01 4 6 0.01 0.06 0.00 -0.05 -0.06 0.08 0.01 0.02 0.01 5 1 -0.22 -0.29 0.09 0.16 0.27 -0.15 -0.01 0.00 -0.16 6 1 -0.03 -0.05 0.07 0.35 0.41 -0.19 -0.12 -0.01 0.01 7 6 -0.02 0.02 0.05 0.02 -0.03 0.00 0.01 -0.08 0.02 8 6 0.01 -0.04 -0.05 0.00 0.02 0.00 0.00 -0.02 -0.01 9 1 -0.02 0.49 -0.16 0.00 0.02 -0.03 -0.02 0.19 -0.11 10 1 0.02 -0.03 -0.02 -0.04 0.12 0.06 -0.07 0.39 0.27 11 1 0.01 -0.26 0.06 0.01 0.13 -0.05 -0.02 0.36 -0.20 12 6 0.02 -0.02 0.05 0.02 -0.03 0.00 -0.01 0.08 0.02 13 6 -0.01 0.04 -0.05 0.00 0.02 0.00 0.00 0.02 -0.01 14 1 0.02 -0.49 -0.16 0.00 0.02 0.03 0.02 -0.19 -0.11 15 1 -0.02 0.03 -0.02 -0.04 0.12 -0.06 0.07 -0.39 0.27 16 1 -0.01 0.26 0.06 0.01 0.13 0.05 0.02 -0.36 -0.20 28 29 30 B A B Frequencies -- 1492.6504 1524.9159 1525.7253 Red. masses -- 1.1894 1.1050 1.1016 Frc consts -- 1.5614 1.5139 1.5108 IR Inten -- 5.7693 8.2738 13.8648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.03 -0.02 -0.05 -0.04 0.01 0.05 2 1 0.04 0.05 -0.11 -0.06 -0.15 0.45 0.08 0.19 -0.44 3 1 0.16 0.09 0.04 -0.42 0.22 0.13 0.40 -0.25 -0.15 4 6 -0.01 -0.03 0.01 -0.03 0.02 -0.05 -0.04 0.01 -0.05 5 1 0.04 0.05 0.11 0.06 0.15 0.45 0.08 0.19 0.44 6 1 0.16 0.09 -0.04 0.42 -0.22 0.13 0.40 -0.25 0.15 7 6 -0.01 0.07 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 8 6 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.02 -0.17 0.09 0.02 0.03 -0.01 0.01 0.03 -0.01 10 1 0.07 -0.39 -0.27 -0.02 0.09 0.07 -0.02 0.07 0.05 11 1 0.03 -0.36 0.21 0.00 0.09 -0.05 0.00 0.07 -0.04 12 6 -0.01 0.07 0.02 0.01 0.02 0.01 0.00 -0.01 0.00 13 6 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.02 -0.17 -0.09 -0.02 -0.03 -0.01 0.01 0.03 0.01 15 1 0.07 -0.39 0.27 0.02 -0.09 0.07 -0.02 0.07 -0.05 16 1 0.03 -0.36 -0.21 0.00 -0.09 -0.05 0.00 0.07 0.04 31 32 33 A B A Frequencies -- 1705.0895 1706.7351 3019.1544 Red. masses -- 4.2514 4.2976 1.0633 Frc consts -- 7.2825 7.3758 5.7104 IR Inten -- 1.4450 25.1686 17.8112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.05 -0.01 -0.04 0.02 0.02 2 1 -0.04 -0.09 -0.07 -0.01 -0.05 -0.09 0.55 -0.35 0.00 3 1 -0.01 0.09 0.06 0.04 0.10 0.07 -0.02 0.14 -0.22 4 6 -0.01 0.03 -0.01 0.00 -0.05 0.01 0.04 -0.02 0.02 5 1 0.04 0.09 -0.07 -0.01 -0.05 0.09 -0.55 0.35 0.00 6 1 0.01 -0.09 0.06 0.04 0.10 -0.07 0.02 -0.14 -0.22 7 6 0.03 -0.28 0.03 -0.03 0.28 -0.03 0.00 0.00 0.00 8 6 -0.03 0.25 0.01 0.03 -0.25 -0.01 0.00 0.00 0.00 9 1 0.00 0.18 -0.22 0.00 -0.18 0.23 0.00 -0.01 -0.01 10 1 0.03 -0.12 -0.30 -0.04 0.12 0.30 0.00 0.00 0.00 11 1 0.00 -0.22 0.29 0.00 0.22 -0.29 0.00 0.00 0.01 12 6 -0.03 0.28 0.03 -0.03 0.28 0.03 0.00 0.00 0.00 13 6 0.03 -0.25 0.01 0.03 -0.25 0.01 0.00 0.00 0.00 14 1 0.00 -0.18 -0.22 0.00 -0.18 -0.23 0.00 0.01 -0.01 15 1 -0.03 0.12 -0.30 -0.04 0.12 -0.30 0.00 0.00 0.00 16 1 0.00 0.22 0.29 0.00 0.22 0.29 0.00 0.00 0.01 34 35 36 B A B Frequencies -- 3021.2051 3068.4196 3072.6847 Red. masses -- 1.0577 1.0946 1.1028 Frc consts -- 5.6884 6.0722 6.1343 IR Inten -- 29.7378 34.5097 30.6527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.02 0.04 -0.05 -0.03 0.04 -0.04 2 1 0.45 -0.28 0.01 0.21 -0.13 -0.01 0.39 -0.24 -0.01 3 1 -0.03 0.25 -0.39 0.02 -0.34 0.56 0.02 -0.27 0.45 4 6 -0.03 0.00 -0.03 0.02 -0.04 -0.05 -0.03 0.04 0.04 5 1 0.45 -0.28 -0.01 -0.21 0.13 -0.01 0.39 -0.24 0.01 6 1 -0.03 0.25 0.39 -0.02 0.34 0.56 0.02 -0.27 -0.45 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.01 -0.03 -0.06 -0.01 0.04 0.08 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.01 0.03 -0.06 -0.01 0.04 -0.08 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 37 38 39 B A B Frequencies -- 3141.8070 3147.8159 3152.8523 Red. masses -- 1.0759 1.0629 1.0744 Frc consts -- 6.2573 6.2051 6.2925 IR Inten -- 22.3220 18.7356 7.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 3 1 0.00 0.04 -0.06 0.00 0.02 -0.04 0.00 -0.01 0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.02 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 6 1 0.00 0.04 0.06 0.00 -0.02 -0.04 0.00 -0.01 -0.02 7 6 0.01 -0.02 -0.05 0.00 0.01 0.03 0.00 0.02 0.02 8 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.04 -0.02 9 1 -0.08 0.25 0.55 0.05 -0.16 -0.36 0.04 -0.13 -0.29 10 1 0.00 0.15 -0.22 0.00 -0.23 0.33 0.00 0.19 -0.28 11 1 -0.03 0.09 0.19 0.05 -0.19 -0.37 -0.07 0.24 0.47 12 6 0.01 -0.02 0.05 0.00 -0.01 0.03 0.00 0.02 -0.02 13 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.04 0.02 14 1 -0.08 0.25 -0.55 -0.05 0.16 -0.36 0.04 -0.13 0.29 15 1 0.00 0.15 0.22 0.00 0.23 0.33 0.00 0.19 0.28 16 1 -0.03 0.09 -0.19 -0.05 0.19 -0.37 -0.07 0.24 -0.47 40 41 42 A B A Frequencies -- 3156.1413 3237.7865 3238.2052 Red. masses -- 1.0875 1.1140 1.1137 Frc consts -- 6.3827 6.8805 6.8809 IR Inten -- 11.3713 1.9005 49.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.01 -0.03 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 8 6 0.00 0.03 0.02 0.00 0.01 -0.07 0.00 -0.01 0.07 9 1 -0.07 0.23 0.51 -0.01 0.04 0.09 0.01 -0.05 -0.10 10 1 0.00 -0.10 0.15 0.00 -0.33 0.45 0.00 0.33 -0.45 11 1 0.05 -0.17 -0.34 -0.05 0.20 0.36 0.05 -0.20 -0.36 12 6 -0.01 0.03 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 13 6 0.00 -0.03 0.02 0.00 0.01 0.07 0.00 0.01 0.07 14 1 0.07 -0.23 0.51 -0.01 0.04 -0.09 -0.01 0.05 -0.10 15 1 0.00 0.10 0.15 0.00 -0.33 -0.45 0.00 -0.33 -0.45 16 1 -0.05 0.17 -0.34 -0.05 0.20 -0.36 -0.05 0.20 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 173.660841147.353581224.67905 X 0.22496 0.00000 0.97437 Y 0.97437 0.00000 -0.22496 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49875 0.07549 0.07072 Rotational constants (GHZ): 10.39233 1.57296 1.47364 Zero-point vibrational energy 376097.9 (Joules/Mol) 89.88957 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.39 103.03 195.43 366.25 524.79 (Kelvin) 592.35 661.76 914.82 1031.68 1192.87 1221.02 1383.70 1405.87 1408.35 1459.57 1485.56 1495.94 1517.29 1643.24 1675.21 1804.02 1882.58 1939.07 1941.69 1963.02 2007.04 2138.64 2147.59 2194.01 2195.18 2453.24 2455.61 4343.88 4346.83 4414.77 4420.90 4520.35 4529.00 4536.25 4540.98 4658.45 4659.05 Zero-point correction= 0.143248 (Hartree/Particle) Thermal correction to Energy= 0.150474 Thermal correction to Enthalpy= 0.151418 Thermal correction to Gibbs Free Energy= 0.112270 Sum of electronic and zero-point Energies= -234.426555 Sum of electronic and thermal Energies= -234.419329 Sum of electronic and thermal Enthalpies= -234.418385 Sum of electronic and thermal Free Energies= -234.457532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.424 25.054 82.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.615 Vibrational 92.646 19.092 17.650 Vibration 1 0.598 1.970 4.220 Vibration 2 0.598 1.968 4.109 Vibration 3 0.614 1.918 2.862 Vibration 4 0.665 1.755 1.699 Vibration 5 0.738 1.545 1.102 Vibration 6 0.776 1.445 0.921 Vibration 7 0.818 1.339 0.766 Q Log10(Q) Ln(Q) Total Bot 0.228719D-51 -51.640697 -118.907099 Total V=0 0.177311D+15 14.248735 32.808924 Vib (Bot) 0.885072D-64 -64.053022 -147.487533 Vib (Bot) 1 0.304792D+01 0.484004 1.114460 Vib (Bot) 2 0.287946D+01 0.459310 1.057601 Vib (Bot) 3 0.149862D+01 0.175691 0.404544 Vib (Bot) 4 0.765045D+00 -0.116313 -0.267821 Vib (Bot) 5 0.500917D+00 -0.300234 -0.691315 Vib (Bot) 6 0.429179D+00 -0.367362 -0.845882 Vib (Bot) 7 0.369818D+00 -0.432012 -0.994744 Vib (V=0) 0.686136D+02 1.836410 4.228491 Vib (V=0) 1 0.358866D+01 0.554932 1.277779 Vib (V=0) 2 0.342254D+01 0.534349 1.230384 Vib (V=0) 3 0.207983D+01 0.318028 0.732285 Vib (V=0) 4 0.141394D+01 0.150432 0.346383 Vib (V=0) 5 0.120776D+01 0.081979 0.188764 Vib (V=0) 6 0.115893D+01 0.064059 0.147501 Vib (V=0) 7 0.112190D+01 0.049956 0.115028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.884152D+05 4.946527 11.389800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002803 0.000000764 -0.000000007 2 1 0.000000222 -0.000000032 -0.000000078 3 1 0.000000193 -0.000000142 -0.000000337 4 6 0.000002803 -0.000000764 -0.000000007 5 1 -0.000000222 0.000000032 -0.000000078 6 1 -0.000000193 0.000000142 -0.000000337 7 6 -0.000000374 -0.000000221 0.000000182 8 6 0.000000343 0.000000566 0.000000104 9 1 0.000000177 0.000000251 0.000000107 10 1 0.000000312 0.000000030 0.000000059 11 1 0.000000384 -0.000000112 -0.000000032 12 6 0.000000374 0.000000221 0.000000182 13 6 -0.000000343 -0.000000566 0.000000104 14 1 -0.000000177 -0.000000251 0.000000107 15 1 -0.000000312 -0.000000030 0.000000059 16 1 -0.000000384 0.000000112 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002803 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001770 RMS 0.000000300 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00194 0.00203 0.00290 0.02018 0.02051 Eigenvalues --- 0.03127 0.03129 0.04100 0.04162 0.04225 Eigenvalues --- 0.04509 0.04611 0.04799 0.07709 0.08609 Eigenvalues --- 0.10819 0.11040 0.11118 0.11661 0.12024 Eigenvalues --- 0.12395 0.13692 0.14025 0.17335 0.17854 Eigenvalues --- 0.19961 0.20477 0.27272 0.30999 0.31770 Eigenvalues --- 0.32859 0.32918 0.33473 0.33895 0.35140 Eigenvalues --- 0.35384 0.35943 0.35959 0.36370 0.36381 Eigenvalues --- 0.62820 0.62848 Angle between quadratic step and forces= 64.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 R2 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R3 2.94687 0.00000 0.00000 -0.00001 -0.00001 2.94686 R4 2.85096 0.00000 0.00000 0.00000 0.00000 2.85096 R5 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 R6 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R7 2.85096 0.00000 0.00000 0.00000 0.00000 2.85096 R8 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R9 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R10 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R11 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R12 2.53574 0.00000 0.00000 0.00000 0.00000 2.53574 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R15 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 A1 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A2 1.88538 0.00000 0.00000 0.00000 0.00000 1.88538 A3 1.91298 0.00000 0.00000 0.00000 0.00000 1.91297 A4 1.89196 0.00000 0.00000 0.00000 0.00000 1.89197 A5 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A6 1.99193 0.00000 0.00000 0.00001 0.00001 1.99194 A7 1.88538 0.00000 0.00000 0.00000 0.00000 1.88538 A8 1.89196 0.00000 0.00000 0.00000 0.00000 1.89197 A9 1.99193 0.00000 0.00000 0.00001 0.00001 1.99194 A10 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A11 1.91298 0.00000 0.00000 0.00000 0.00000 1.91297 A12 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A13 2.17951 0.00000 0.00000 0.00000 0.00000 2.17951 A14 2.02860 0.00000 0.00000 0.00000 0.00000 2.02861 A15 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A16 2.12742 0.00000 0.00000 0.00000 0.00000 2.12742 A17 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A18 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 A19 2.17951 0.00000 0.00000 0.00000 0.00000 2.17951 A20 2.02860 0.00000 0.00000 0.00000 0.00000 2.02861 A21 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A22 2.12742 0.00000 0.00000 0.00000 0.00000 2.12742 A23 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A24 2.03151 0.00000 0.00000 0.00000 0.00000 2.03151 D1 3.11917 0.00000 0.00000 -0.00001 -0.00001 3.11916 D2 1.09946 0.00000 0.00000 -0.00001 -0.00001 1.09945 D3 -1.03179 0.00000 0.00000 -0.00001 -0.00001 -1.03181 D4 1.09946 0.00000 0.00000 -0.00001 -0.00001 1.09945 D5 -0.92025 0.00000 0.00000 -0.00001 -0.00001 -0.92025 D6 -3.05150 0.00000 0.00000 -0.00001 -0.00001 -3.05151 D7 -1.03179 0.00000 0.00000 -0.00001 -0.00001 -1.03181 D8 -3.05150 0.00000 0.00000 -0.00001 -0.00001 -3.05151 D9 1.10043 0.00000 0.00000 -0.00002 -0.00002 1.10041 D10 -2.15038 0.00000 0.00000 0.00001 0.00001 -2.15038 D11 0.98936 0.00000 0.00000 0.00000 0.00000 0.98937 D12 -0.10639 0.00000 0.00000 0.00000 0.00000 -0.10639 D13 3.03335 0.00000 0.00000 0.00000 0.00000 3.03335 D14 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D15 -1.12765 0.00000 0.00000 0.00000 0.00000 -1.12764 D16 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D17 -1.12765 0.00000 0.00000 0.00000 0.00000 -1.12764 D18 -2.15038 0.00000 0.00000 0.00001 0.00001 -2.15038 D19 0.98936 0.00000 0.00000 0.00000 0.00000 0.98937 D20 -0.10639 0.00000 0.00000 0.00000 0.00000 -0.10639 D21 3.03335 0.00000 0.00000 0.00000 0.00000 3.03335 D22 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D23 0.00613 0.00000 0.00000 0.00000 0.00000 0.00612 D24 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D25 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13358 D26 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D27 0.00613 0.00000 0.00000 0.00000 0.00000 0.00612 D28 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D29 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13358 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000020 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-2.298985D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5594 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5087 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5087 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3419 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0864 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3419 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0864 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0923 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0241 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4015 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.3461 -DE/DX = 0.0 ! ! A6 A(4,1,12) 114.1294 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.0241 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4015 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.1294 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.0923 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6056 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.3461 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.8769 -DE/DX = 0.0 ! ! A14 A(4,7,9) 116.2304 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8926 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.892 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7104 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3971 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8769 -DE/DX = 0.0 ! ! A20 A(1,12,14) 116.2304 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8926 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.892 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7104 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3971 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.7152 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.9945 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -59.1174 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.9945 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -52.7263 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -174.8382 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -59.1174 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -174.8382 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 63.0499 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -123.2078 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 56.6864 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.0957 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 173.7984 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 115.4963 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.6095 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 115.4963 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -64.6095 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -123.2078 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 56.6864 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -6.0957 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 173.7984 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) -179.8991 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) 0.3511 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2093 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.5405 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.8991 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.3511 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2093 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-138|Freq|RB3LYP|6-31+G|C6H10|LKB110|30-Jan-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq||Gauche_ optimisation_freq_631G||0,1|C,0.5889027979,-0.5110176329,-0.7312538694 |H,1.5316934361,0.0560333804,-0.7429838997|H,0.5474663429,-1.087755430 7,-1.6649831511|C,-0.5889027979,0.5110176329,-0.7312538694|H,-1.531693 4361,-0.0560333804,-0.7429838997|H,-0.5474663429,1.0877554307,-1.66498 31511|C,-0.5828917184,1.4589650207,0.4423851749|C,-0.4177365615,2.7877 243298,0.3546271044|H,-0.7268519935,1.009530729,1.4259268994|H,-0.4201 378591,3.4257282713,1.2339630818|H,-0.2779947268,3.2848296063,-0.60353 63403|C,0.5828917184,-1.4589650207,0.4423851749|C,0.4177365615,-2.7877 243298,0.3546271044|H,0.7268519935,-1.009530729,1.4259268994|H,0.42013 78591,-3.4257282713,1.2339630818|H,0.2779947268,-3.2848296063,-0.60353 63403||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5698029|RMSD=6.165e- 009|RMSF=6.360e-007|ZeroPoint=0.1432481|Thermal=0.1504741|Dipole=0.,0. ,-0.0962205|DipoleDeriv=0.1751069,-0.002589,-0.0275298,0.0078944,0.037 6405,0.0609318,-0.0122542,-0.0419622,0.0746721,-0.0933262,-0.0718458,0 .0141078,-0.0999753,-0.0285269,0.0403094,-0.0254316,0.0742424,0.048602 5,0.0542081,0.0328194,-0.0194405,0.0323191,-0.0810294,-0.1274091,0.007 0644,-0.057848,-0.1201923,0.1751069,-0.0025891,0.0275298,0.0078944,0.0 376405,-0.0609318,0.0122542,0.0419621,0.0746721,-0.0933262,-0.0718458, -0.0141078,-0.0999753,-0.0285269,-0.0403094,0.0254316,-0.0742424,0.048 6025,0.0542081,0.0328194,0.0194405,0.0323191,-0.0810294,0.1274091,-0.0 070644,0.0578481,-0.1201923,-0.261699,0.1129677,-0.0261684,0.0685768,0 .2330733,0.0417719,-0.0545257,0.1441595,0.1337516,-0.3639745,0.0274713 ,-0.0492588,0.0522382,-0.1841079,-0.0573533,-0.0242343,-0.0325184,0.12 84443,0.146403,-0.0514001,0.0146574,-0.0312514,0.0178387,0.0649425,0.0 277703,0.0514141,-0.1098014,0.180988,-0.0239149,0.0145918,-0.009773,-0 .025326,-0.0728621,0.0136103,-0.1109306,-0.0604709,0.1622937,-0.023508 6,0.0232258,-0.0200288,0.0304378,0.0333477,0.028715,0.087542,-0.095006 ,-0.261699,0.1129676,0.0261685,0.0685768,0.2330732,-0.0417718,0.054525 8,-0.1441595,0.1337516,-0.3639745,0.0274714,0.0492588,0.0522382,-0.184 1078,0.0573533,0.0242343,0.0325184,0.1284444,0.146403,-0.0514001,-0.01 46574,-0.0312514,0.0178387,-0.0649425,-0.0277703,-0.051414,-0.1098014, 0.180988,-0.0239149,-0.0145918,-0.009773,-0.025326,0.0728621,-0.013610 3,0.1109306,-0.0604709,0.1622937,-0.0235086,-0.0232258,-0.0200288,0.03 04377,-0.0333477,-0.028715,-0.0875421,-0.095006|Polar=54.0486681,-0.76 43146,104.9020313,0.,-0.0000001,62.2851382|PG=C02 [X(C6H10)]|NImag=0|| 0.48395274,0.07231543,0.50010331,0.00673144,0.04677853,0.54872374,-0.2 2613044,-0.11284616,0.00051774,0.25330491,-0.11472893,-0.11253079,-0.0 0201703,0.12071561,0.12951970,0.00125796,-0.00116973,-0.05225459,-0.00 006438,-0.00300901,0.05341367,-0.05055154,-0.00961448,-0.00996726,-0.0 0124278,-0.01532278,-0.02484741,0.05301970,-0.00896494,-0.11937695,-0. 11499050,-0.00045747,-0.00913002,-0.01523052,0.00504386,0.13441953,-0. 00946123,-0.11203113,-0.23004028,0.00048028,0.00020623,-0.00020861,0.0 1213638,0.12188326,0.25536733,-0.11741161,0.03484221,0.00533400,-0.027 37789,0.02288415,0.00092931,-0.00189954,0.00009646,-0.00172418,0.48395 274,0.03484221,-0.09609051,-0.00546193,-0.01053391,0.00732424,-0.00071 989,0.01763958,-0.01327720,0.00087490,0.07231543,0.50010331,-0.0053340 0,0.00546193,-0.08134586,0.00051661,-0.00097998,0.00100149,0.02267734, -0.01873412,0.00012852,-0.00673144,-0.04677853,0.54872374,-0.02737789, -0.01053391,-0.00051661,-0.00293867,0.00400383,0.00013483,0.00098138,- 0.00016137,0.00048477,-0.22613044,-0.11284616,-0.00051774,0.25330491,0 .02288415,0.00732424,0.00097998,0.00400383,-0.00233835,0.00028318,-0.0 0094688,0.00105319,0.00014085,-0.11472893,-0.11253079,0.00201703,0.120 71561,0.12951970,-0.00092931,0.00071989,0.00100149,-0.00013483,-0.0002 8318,0.00074292,0.00038263,0.00023072,-0.00010599,-0.00125796,0.001169 73,-0.05225459,0.00006438,0.00300901,0.05341367,-0.00189954,0.01763958 ,-0.02267734,0.00098138,-0.00094688,-0.00038263,0.00112772,-0.00064823 ,0.00010679,-0.05055154,-0.00961448,0.00996726,-0.00124278,-0.01532278 ,0.02484741,0.05301970,0.00009646,-0.01327720,0.01873412,-0.00016137,0 .00105319,-0.00023072,-0.00064823,-0.00013230,-0.00019231,-0.00896494, -0.11937695,0.11499050,-0.00045747,-0.00913002,0.01523052,0.00504386,0 .13441953,0.00172418,-0.00087490,0.00012852,-0.00048477,-0.00014085,-0 .00010599,-0.00010679,0.00019231,0.00088426,0.00946123,0.11203113,-0.2 3004028,-0.00048028,-0.00020623,-0.00020861,-0.01213638,-0.12188326,0. 25536733,0.00118928,0.01589114,0.02146194,0.00136911,0.00044515,0.0007 4327,-0.00361857,0.00405952,0.00014272,-0.07689415,-0.00482855,-0.0010 3973,0.00186493,-0.01809374,-0.02409793,0.00032919,0.00098426,0.002736 09,0.17424800,0.00455699,-0.02240397,-0.01947207,-0.00207156,0.0019727 5,0.00055931,0.00227656,-0.00175091,-0.00003973,-0.00514901,-0.1277994 1,-0.05951953,0.00000433,-0.01586756,-0.01814033,0.00035681,0.00878348 ,0.01442657,0.08182003,0.82893509,0.00574298,-0.00605283,0.00205750,-0 .00087631,0.00044687,-0.00007721,-0.00198910,0.00199516,0.00108515,-0. 00287264,-0.04920143,-0.17118148,0.00126362,-0.00163837,-0.00071337,-0 .00040956,-0.02159010,-0.02803066,-0.04443365,-0.05586614,0.58514635,- 0.00119542,0.00113297,-0.00005740,0.00064003,-0.00041511,-0.00017165,0 .00033046,0.00016987,0.00017243,0.00787559,-0.00188654,-0.00042144,-0. 00010664,0.00028334,0.00032737,-0.00061250,0.00042653,0.00014755,-0.06 160017,-0.05965051,0.00949772,0.12720542,-0.00331098,0.00195499,-0.000 66784,0.00077782,0.00000301,-0.00001875,0.00076647,-0.00031160,0.00014 546,-0.00324746,-0.02601985,-0.00246546,0.00044244,-0.00022283,-0.0010 7908,0.00025511,0.00159001,0.00154508,-0.05951280,-0.54154499,0.033232 25,0.08524813,0.84147490,-0.00155915,-0.00198375,-0.00276811,0.0002292 9,0.00037391,0.00016958,0.00098409,-0.00080806,-0.00006373,-0.00282463 ,-0.03089993,0.00331405,-0.00058009,-0.00325261,-0.00292159,-0.0002558 4,-0.00147643,0.00195727,0.00938826,0.03196090,-0.11606052,-0.04597326 ,-0.00230440,0.64018919,0.00037792,-0.00062172,-0.00048030,-0.00018981 ,0.00003764,0.00011076,0.00001689,-0.00007823,-0.00015702,0.00315607,- 0.00061866,-0.00063327,0.00034526,0.00059220,0.00045514,0.00174228,-0. 00014005,-0.00040324,-0.04793865,-0.01649442,0.03355739,0.00663671,-0. 00229815,0.00470267,0.03248640,-0.00003672,0.00067646,0.00061020,0.000 10000,-0.00003710,-0.00000549,-0.00013867,0.00008925,0.00017144,0.0022 7006,0.00888260,-0.01958902,-0.00022934,0.00074515,0.00076962,0.000013 03,-0.00208957,-0.00347340,-0.01628797,-0.10122189,0.09641874,-0.00550 965,-0.01361890,0.03300132,0.01969702,0.11156013,-0.00021985,0.0003008 5,0.00002389,0.00007296,0.00002505,-0.00003762,0.00013854,-0.00018007, 0.00017660,0.00333971,0.01188203,-0.02009965,-0.00058030,-0.00013526,0 .00072259,-0.00003131,-0.00337825,-0.00253371,0.03379350,0.10161309,-0 .27659348,0.00051372,-0.00271156,-0.00047280,-0.03704608,-0.10768850,0 .29515285,-0.00053288,-0.00161922,-0.00198090,-0.00022204,0.00002376,- 0.00005086,0.00050355,-0.00057437,-0.00002508,0.01334321,-0.00143433,0 .00139733,-0.00033586,0.00168905,0.00157795,-0.00011243,0.00003711,0.0 0003181,0.00412285,-0.00328820,-0.00330027,-0.03685746,-0.00132699,0.0 0333911,-0.00767603,0.00113537,-0.00086535,0.02488330,-0.00030974,-0.0 0019738,-0.00048858,0.00008899,0.00004094,0.00006343,0.00023213,-0.000 15832,0.00001826,-0.00222902,-0.00274867,0.00297066,-0.00003047,-0.000 88616,-0.00089717,0.00005399,0.00028691,0.00007276,0.00039273,-0.01620 737,-0.03027994,-0.00202590,-0.15075881,-0.13039231,0.00102396,0.00100 928,0.00033155,0.00319337,0.16068082,-0.00022857,-0.00020943,0.0000105 8,-0.00004222,0.00003284,-0.00002921,0.00002555,-0.00002959,0.00000874 ,0.00105321,0.00079941,0.00078631,0.00008292,-0.00012599,0.00025671,0. 00004851,0.00015278,0.00066153,0.00079857,0.00698230,0.00458115,0.0025 2507,-0.13668181,-0.24802773,-0.00084806,-0.00027636,0.00138747,-0.003 29356,0.14587427,0.25685432,0.00047344,0.00094025,0.00072404,-0.000041 21,0.00006638,0.00005909,-0.00027926,0.00025186,-0.00002013,-0.0083747 8,0.00124197,-0.00021355,0.00007972,-0.00123366,-0.00054423,0.00026545 ,-0.00004479,-0.00037649,0.00632916,-0.00232820,0.00391774,-0.04238236 ,-0.01793742,0.03254316,0.01136715,-0.00192851,0.00096620,0.00289434,- 0.00040775,-0.00019737,0.02977962,-0.00009148,-0.00004795,-0.00034826, 0.00007045,-0.00004997,0.00002247,0.00004356,-0.00005780,-0.00001041,0 .00110299,0.00155110,0.00225997,0.00012682,0.00040378,-0.00010877,-0.0 0001005,0.00006231,-0.00140416,-0.00503683,-0.01252487,0.03200431,-0.0 1778973,-0.11240467,0.10559918,-0.00186999,-0.00461554,-0.00031985,0.0 0210724,0.00896174,-0.01639495,0.02138307,0.11865155,0.00010090,0.0002 0097,0.00028805,-0.00005961,0.00003778,-0.00002264,-0.00007813,0.00005 884,0.00000020,-0.00087031,-0.00143969,0.00135582,-0.00003138,-0.00015 512,0.00006387,0.00000406,0.00067942,0.00071341,0.00044466,-0.00174676 ,-0.00130958,0.03331299,0.11114351,-0.27534067,0.00077102,-0.00016411, 0.00154128,0.00315133,0.01277505,-0.01647769,-0.03676130,-0.12127784,0 .28924431,-0.07689415,-0.00482855,0.00103973,0.00186493,-0.01809374,0. 02409793,0.00032919,0.00098426,-0.00273609,0.00118928,0.01589114,-0.02 146194,0.00136911,0.00044515,-0.00074327,-0.00361857,0.00405952,-0.000 14272,0.00057445,-0.00043809,0.00029831,0.00015356,0.00025854,-0.00019 056,-0.00001348,0.00026902,-0.00024946,-0.00004313,0.00004255,0.000102 41,-0.00007238,0.00003505,-0.00002301,0.17424800,-0.00514901,-0.127799 41,0.05951953,0.00000433,-0.01586756,0.01814033,0.00035681,0.00878348, -0.01442657,0.00455699,-0.02240397,0.01947207,-0.00207156,0.00197275,- 0.00055931,0.00227656,-0.00175091,0.00003973,-0.00043809,-0.00005708,0 .00037652,-0.00003736,0.00002441,0.00045619,0.00031099,-0.00038987,0.0 0013996,0.00011425,0.00005714,-0.00007355,0.00001737,-0.00000494,-0.00 014153,0.08182003,0.82893509,0.00287264,0.04920143,-0.17118148,-0.0012 6362,0.00163837,-0.00071337,0.00040956,0.02159010,-0.02803066,-0.00574 298,0.00605283,0.00205750,0.00087631,-0.00044687,-0.00007721,0.0019891 0,-0.00199516,0.00108515,-0.00029831,-0.00037652,0.00340053,-0.0000474 6,-0.00055042,-0.00116396,0.00043367,0.00032381,-0.00092785,-0.0001726 2,-0.00020004,-0.00009113,0.00018264,0.00027167,-0.00012143,0.04443365 ,0.05586614,0.58514635,0.00787559,-0.00188654,0.00042144,-0.00010664,0 .00028334,-0.00032737,-0.00061250,0.00042653,-0.00014755,-0.00119542,0 .00113297,0.00005740,0.00064003,-0.00041511,0.00017165,0.00033046,0.00 016987,-0.00017243,0.00015356,-0.00003736,0.00004746,0.00004697,0.0000 5432,-0.00007391,-0.00007527,-0.00004908,-0.00010483,-0.00005440,0.000 01552,0.00000946,-0.00000452,0.00003321,-0.00000508,-0.06160017,-0.059 65051,-0.00949772,0.12720542,-0.00324746,-0.02601985,0.00246546,0.0004 4244,-0.00022283,0.00107908,0.00025511,0.00159001,-0.00154508,-0.00331 098,0.00195499,0.00066784,0.00077782,0.00000301,0.00001875,0.00076647, -0.00031160,-0.00014546,0.00025854,0.00002441,0.00055042,0.00005432,-0 .00015003,-0.00026278,-0.00009978,-0.00001469,-0.00012078,-0.00008097, -0.00005392,-0.00003424,0.00001173,0.00005296,0.00000478,-0.05951280,- 0.54154499,-0.03323225,0.08524813,0.84147490,0.00282463,0.03089993,0.0 0331405,0.00058009,0.00325261,-0.00292159,0.00025584,0.00147643,0.0019 5727,0.00155915,0.00198375,-0.00276811,-0.00022929,-0.00037391,0.00016 958,-0.00098409,0.00080806,-0.00006373,0.00019056,-0.00045619,-0.00116 396,0.00007391,0.00026278,0.00051797,-0.00024697,0.00006306,0.00057960 ,0.00009522,0.00008392,0.00005542,-0.00011911,-0.00013575,0.00003604,- 0.00938826,-0.03196090,-0.11606052,0.04597326,0.00230440,0.64018919,0. 00315607,-0.00061866,0.00063327,0.00034526,0.00059220,-0.00045514,0.00 174228,-0.00014005,0.00040324,0.00037792,-0.00062172,0.00048030,-0.000 18981,0.00003764,-0.00011076,0.00001689,-0.00007823,0.00015702,-0.0000 1348,0.00031099,-0.00043367,-0.00007527,-0.00009978,0.00024697,-0.0002 4624,0.00066696,0.00020341,0.00006096,-0.00002435,-0.00002308,-0.00005 015,-0.00008342,0.00003537,-0.04793865,-0.01649442,-0.03355739,0.00663 671,-0.00229815,-0.00470267,0.03248640,0.00227006,0.00888260,0.0195890 2,-0.00022934,0.00074515,-0.00076962,0.00001303,-0.00208957,0.00347340 ,-0.00003672,0.00067646,-0.00061020,0.00010000,-0.00003710,0.00000549, -0.00013867,0.00008925,-0.00017144,0.00026902,-0.00038987,-0.00032381, -0.00004908,-0.00001469,-0.00006306,0.00066696,-0.00097936,0.00014401, 0.00002880,-0.00002045,-0.00000492,-0.00000033,0.00002452,0.00002221,- 0.01628797,-0.10122189,-0.09641874,-0.00550965,-0.01361890,-0.03300132 ,0.01969702,0.11156013,-0.00333971,-0.01188203,-0.02009965,0.00058030, 0.00013526,0.00072259,0.00003131,0.00337825,-0.00253371,0.00021985,-0. 00030085,0.00002389,-0.00007296,-0.00002505,-0.00003762,-0.00013854,0. 00018007,0.00017660,0.00024946,-0.00013996,-0.00092785,0.00010483,0.00 012078,0.00057960,-0.00020341,-0.00014401,0.00104007,0.00008646,0.0000 4728,0.00001922,-0.00015559,-0.00014501,0.00002154,-0.03379350,-0.1016 1309,-0.27659348,-0.00051372,0.00271156,-0.00047280,0.03704608,0.10768 850,0.29515285,0.01334321,-0.00143433,-0.00139733,-0.00033586,0.001689 05,-0.00157795,-0.00011243,0.00003711,-0.00003181,-0.00053288,-0.00161 922,0.00198090,-0.00022204,0.00002376,0.00005086,0.00050355,-0.0005743 7,0.00002508,-0.00004313,0.00011425,0.00017262,-0.00005440,-0.00008097 ,-0.00009522,0.00006096,0.00002880,-0.00008646,-0.00002799,-0.00001504 ,-0.00001598,0.00005401,0.00001017,0.00000654,0.00412285,-0.00328820,0 .00330027,-0.03685746,-0.00132699,-0.00333911,-0.00767603,0.00113537,0 .00086535,0.02488330,-0.00222902,-0.00274867,-0.00297066,-0.00003047,- 0.00088616,0.00089717,0.00005399,0.00028691,-0.00007276,-0.00030974,-0 .00019738,0.00048858,0.00008899,0.00004094,-0.00006343,0.00023213,-0.0 0015832,-0.00001826,0.00004255,0.00005714,0.00020004,0.00001552,-0.000 05392,-0.00008392,-0.00002435,-0.00002045,-0.00004728,-0.00001504,-0.0 0003026,-0.00001714,-0.00000094,0.00002450,-0.00000372,0.00039273,-0.0 1620737,0.03027994,-0.00202590,-0.15075881,0.13039231,0.00102396,0.001 00928,-0.00033155,0.00319337,0.16068082,-0.00105321,-0.00079941,0.0007 8631,-0.00008292,0.00012599,0.00025671,-0.00004851,-0.00015278,0.00066 153,0.00022857,0.00020943,0.00001058,0.00004222,-0.00003284,-0.0000292 1,-0.00002555,0.00002959,0.00000874,-0.00010241,0.00007355,-0.00009113 ,-0.00000946,0.00003424,0.00005542,0.00002308,0.00000492,0.00001922,0. 00001598,0.00001714,0.00001069,-0.00000315,-0.00000639,-0.00000639,-0. 00079857,-0.00698230,0.00458115,-0.00252507,0.13668181,-0.24802773,0.0 0084806,0.00027636,0.00138747,0.00329356,-0.14587427,0.25685432,-0.008 37478,0.00124197,0.00021355,0.00007972,-0.00123366,0.00054423,0.000265 45,-0.00004479,0.00037649,0.00047344,0.00094025,-0.00072404,-0.0000412 1,0.00006638,-0.00005909,-0.00027926,0.00025186,0.00002013,-0.00007238 ,0.00001737,-0.00018264,-0.00000452,0.00001173,0.00011911,-0.00005015, -0.00000033,0.00015559,0.00005401,-0.00000094,0.00000315,-0.00003823,- 0.00003103,0.00000196,0.00632916,-0.00232820,-0.00391774,-0.04238236,- 0.01793742,-0.03254316,0.01136715,-0.00192851,-0.00096620,0.00289434,- 0.00040775,0.00019737,0.02977962,0.00110299,0.00155110,-0.00225997,0.0 0012682,0.00040378,0.00010877,-0.00001005,0.00006231,0.00140416,-0.000 09148,-0.00004795,0.00034826,0.00007045,-0.00004997,-0.00002247,0.0000 4356,-0.00005780,0.00001041,0.00003505,-0.00000494,-0.00027167,0.00003 321,0.00005296,0.00013575,-0.00008342,0.00002452,0.00014501,0.00001017 ,0.00002450,0.00000639,-0.00003103,-0.00002671,0.00000620,-0.00503683, -0.01252487,-0.03200431,-0.01778973,-0.11240467,-0.10559918,-0.0018699 9,-0.00461554,0.00031985,0.00210724,0.00896174,0.01639495,0.02138307,0 .11865155,0.00087031,0.00143969,0.00135582,0.00003138,0.00015512,0.000 06387,-0.00000406,-0.00067942,0.00071341,-0.00010090,-0.00020097,0.000 28805,0.00005961,-0.00003778,-0.00002264,0.00007813,-0.00005884,0.0000 0020,0.00002301,0.00014153,-0.00012143,0.00000508,-0.00000478,0.000036 04,-0.00003537,-0.00002221,0.00002154,-0.00000654,0.00000372,-0.000006 39,-0.00000196,-0.00000620,0.00001387,-0.00044466,0.00174676,-0.001309 58,-0.03331299,-0.11114351,-0.27534067,-0.00077102,0.00016411,0.001541 28,-0.00315133,-0.01277505,-0.01647769,0.03676130,0.12127784,0.2892443 1||0.00000280,-0.00000076,0.,-0.00000022,0.00000003,0.00000008,-0.0000 0019,0.00000014,0.00000034,-0.00000280,0.00000076,0.,0.00000022,-0.000 00003,0.00000008,0.00000019,-0.00000014,0.00000034,0.00000037,0.000000 22,-0.00000018,-0.00000034,-0.00000057,-0.00000010,-0.00000018,-0.0000 0025,-0.00000011,-0.00000031,-0.00000003,-0.00000006,-0.00000038,0.000 00011,0.00000003,-0.00000037,-0.00000022,-0.00000018,0.00000034,0.0000 0057,-0.00000010,0.00000018,0.00000025,-0.00000011,0.00000031,0.000000 03,-0.00000006,0.00000038,-0.00000011,0.00000003|||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 10 minutes 57.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 16:27:17 2013.