Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67295/Gau-18780.inp -scrdir=/home/scan-user-1/run/67295/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18781. 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: EM64L-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3039770.cx1b/rwf ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.9562 -0.21922 0.14634 H 2.97481 -1.29369 0.1525 H 3.87312 0.27398 0.40741 C 1.87021 0.45433 -0.1686 H 1.89065 1.53108 -0.16444 C 0.54371 -0.16887 -0.5275 H 0.2099 0.20011 -1.49242 H 0.64912 -1.24574 -0.60481 C -0.54378 0.16891 0.52775 H -0.21005 -0.20005 1.49268 H -0.64924 1.24578 0.60502 C -1.87021 -0.45436 0.16859 H -1.89062 -1.5311 0.16438 C -2.95613 0.2192 -0.14655 H -2.97475 1.29367 -0.15262 H -3.873 -0.27398 -0.40786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3092 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8259 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8646 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6746 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8158 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5021 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9588 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9701 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3622 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6935 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3485 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.42 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3527 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4207 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3521 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6954 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9624 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9703 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5036 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8127 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6762 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8253 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8654 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3088 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.942 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0996 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1883 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1467 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2552 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.831 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6348 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7475 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.1717 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3625 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9449 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2181 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9978 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9988 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8382 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9415 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8407 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9963 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2166 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3645 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6295 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7465 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2595 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.1753 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.8307 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1059 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1427 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9391 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1877 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956197 -0.219218 0.146340 2 1 0 2.974813 -1.293685 0.152500 3 1 0 3.873120 0.273984 0.407411 4 6 0 1.870209 0.454328 -0.168600 5 1 0 1.890654 1.531076 -0.164437 6 6 0 0.543713 -0.168868 -0.527503 7 1 0 0.209902 0.200106 -1.492420 8 1 0 0.649122 -1.245737 -0.604810 9 6 0 -0.543776 0.168912 0.527750 10 1 0 -0.210047 -0.200048 1.492679 11 1 0 -0.649241 1.245776 0.605019 12 6 0 -1.870208 -0.454360 0.168593 13 1 0 -1.890617 -1.531101 0.164379 14 6 0 -2.956129 0.219196 -0.146554 15 1 0 -2.974752 1.293667 -0.152616 16 1 0 -3.872995 -0.273982 -0.407864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073384 1.824698 0.000000 4 C 1.316139 2.092559 2.091881 0.000000 5 H 2.072557 3.042224 2.416084 1.076950 0.000000 6 C 2.505330 2.763669 3.486421 1.508899 2.199063 7 H 3.225446 3.547098 4.127224 2.138632 2.521894 8 H 2.634495 2.446356 3.705173 2.138119 3.073438 9 C 3.542023 3.828899 4.419784 2.528575 2.874207 10 H 3.440654 3.624287 4.251443 2.741445 3.186812 11 H 3.918645 4.448303 4.629814 2.751818 2.669181 12 C 4.832181 4.917210 5.794250 3.863953 4.265788 13 H 5.021252 4.871234 6.044672 4.265749 4.876788 14 C 5.935789 6.128158 6.851899 4.832113 5.021220 15 H 6.128161 6.494983 6.945987 4.917153 4.871209 16 H 6.851861 6.945954 7.808152 5.794141 6.044596 6 7 8 9 10 6 C 0.000000 7 H 1.085650 0.000000 8 H 1.084774 1.752492 0.000000 9 C 1.552510 2.156407 2.169546 0.000000 10 H 2.156447 3.040937 2.496217 1.085631 0.000000 11 H 2.169554 2.496158 3.058933 1.084772 1.752495 12 C 2.528452 2.741195 2.751627 1.508935 2.138694 13 H 2.874081 3.186572 2.668962 2.199105 2.521983 14 C 3.541837 3.440272 3.918400 2.505327 3.225495 15 H 3.828726 3.623944 4.448091 2.763624 3.547080 16 H 4.419578 4.251008 4.629540 3.486435 4.127314 11 12 13 14 15 11 H 0.000000 12 C 2.138151 0.000000 13 H 3.073471 1.076943 0.000000 14 C 2.634475 1.316138 2.072567 0.000000 15 H 2.446284 2.092556 3.042228 1.074649 0.000000 16 H 3.705157 2.091888 2.416119 1.073383 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956197 0.219218 0.146340 2 1 0 -2.974813 1.293685 0.152500 3 1 0 -3.873120 -0.273984 0.407411 4 6 0 -1.870209 -0.454328 -0.168600 5 1 0 -1.890654 -1.531076 -0.164437 6 6 0 -0.543713 0.168868 -0.527503 7 1 0 -0.209902 -0.200106 -1.492420 8 1 0 -0.649122 1.245737 -0.604810 9 6 0 0.543776 -0.168912 0.527750 10 1 0 0.210047 0.200048 1.492679 11 1 0 0.649241 -1.245776 0.605019 12 6 0 1.870208 0.454360 0.168593 13 1 0 1.890617 1.531101 0.164379 14 6 0 2.956129 -0.219196 -0.146554 15 1 0 2.974752 -1.293667 -0.152616 16 1 0 3.872995 0.273982 -0.407864 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042790 1.3639473 1.3467315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0985864315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609552443 A.U. after 13 cycles Convg = 0.2458D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18342 -10.18324 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81018 -0.77125 -0.71181 -0.63159 Alpha occ. eigenvalues -- -0.55831 -0.54967 -0.47882 -0.46002 -0.44105 Alpha occ. eigenvalues -- -0.40210 -0.40154 -0.38043 -0.35150 -0.34126 Alpha occ. eigenvalues -- -0.32612 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11077 0.11819 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16308 0.19171 0.19234 Alpha virt. eigenvalues -- 0.19678 0.20898 0.24109 0.29676 0.31575 Alpha virt. eigenvalues -- 0.37755 0.38182 0.48663 0.50984 0.53036 Alpha virt. eigenvalues -- 0.53213 0.54913 0.58123 0.60405 0.60616 Alpha virt. eigenvalues -- 0.65288 0.67159 0.68470 0.69650 0.70114 Alpha virt. eigenvalues -- 0.75212 0.76905 0.79557 0.84316 0.85742 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90944 0.91326 0.94478 Alpha virt. eigenvalues -- 0.94558 0.96764 0.97900 1.00197 1.11376 Alpha virt. eigenvalues -- 1.18437 1.19743 1.31249 1.32500 1.34819 Alpha virt. eigenvalues -- 1.37443 1.47154 1.49151 1.60015 1.61899 Alpha virt. eigenvalues -- 1.68255 1.71884 1.75973 1.84567 1.91054 Alpha virt. eigenvalues -- 1.92672 1.95291 2.00601 2.00719 2.02939 Alpha virt. eigenvalues -- 2.10825 2.14557 2.21394 2.25216 2.26420 Alpha virt. eigenvalues -- 2.37023 2.38036 2.43409 2.47897 2.51587 Alpha virt. eigenvalues -- 2.61175 2.64086 2.79173 2.80636 2.87311 Alpha virt. eigenvalues -- 2.94872 4.11925 4.14383 4.19012 4.33376 Alpha virt. eigenvalues -- 4.40024 4.51782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993727 0.370522 0.366699 0.696109 -0.049093 -0.032583 2 H 0.370522 0.575948 -0.045749 -0.035496 0.006652 -0.013605 3 H 0.366699 -0.045749 0.570552 -0.024937 -0.008989 0.005339 4 C 0.696109 -0.035496 -0.024937 4.758372 0.368936 0.389199 5 H -0.049093 0.006652 -0.008989 0.368936 0.610591 -0.057376 6 C -0.032583 -0.013605 0.005339 0.389199 -0.057376 5.051589 7 H 0.001491 0.000174 -0.000225 -0.031321 -0.002389 0.364677 8 H -0.007219 0.007236 0.000047 -0.037332 0.005550 0.369324 9 C -0.002430 0.000234 -0.000112 -0.043186 -0.001884 0.355164 10 H 0.002030 0.000101 -0.000066 0.000357 -0.000183 -0.043133 11 H 0.000078 0.000025 0.000005 -0.002158 0.003949 -0.038307 12 C -0.000024 -0.000013 0.000002 0.004248 0.000007 -0.043198 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001884 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002433 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000112 7 8 9 10 11 12 1 C 0.001491 -0.007219 -0.002430 0.002030 0.000078 -0.000024 2 H 0.000174 0.007236 0.000234 0.000101 0.000025 -0.000013 3 H -0.000225 0.000047 -0.000112 -0.000066 0.000005 0.000002 4 C -0.031321 -0.037332 -0.043186 0.000357 -0.002158 0.004248 5 H -0.002389 0.005550 -0.001884 -0.000183 0.003949 0.000007 6 C 0.364677 0.369324 0.355164 -0.043133 -0.038307 -0.043198 7 H 0.592195 -0.035800 -0.043140 0.006386 -0.004717 0.000357 8 H -0.035800 0.594885 -0.038311 -0.004717 0.005540 -0.002159 9 C -0.043140 -0.038311 5.051581 0.364678 0.369324 0.389194 10 H 0.006386 -0.004717 0.364678 0.592182 -0.035801 -0.031317 11 H -0.004717 0.005540 0.369324 -0.035801 0.594878 -0.037329 12 C 0.000357 -0.002159 0.389194 -0.031317 -0.037329 4.758392 13 H -0.000183 0.003950 -0.057372 -0.002388 0.005549 0.368937 14 C 0.002032 0.000078 -0.032583 0.001492 -0.007219 0.696108 15 H 0.000101 0.000025 -0.013606 0.000174 0.007236 -0.035496 16 H -0.000066 0.000005 0.005339 -0.000224 0.000047 -0.024940 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001884 -0.002433 0.000234 -0.000112 7 H -0.000183 0.002032 0.000101 -0.000066 8 H 0.003950 0.000078 0.000025 0.000005 9 C -0.057372 -0.032583 -0.013606 0.005339 10 H -0.002388 0.001492 0.000174 -0.000224 11 H 0.005549 -0.007219 0.007236 0.000047 12 C 0.368937 0.696108 -0.035496 -0.024940 13 H 0.610577 -0.049093 0.006651 -0.008988 14 C -0.049093 4.993723 0.370523 0.366700 15 H 0.006651 0.370523 0.575946 -0.045749 16 H -0.008988 0.366700 -0.045749 0.570552 Mulliken atomic charges: 1 1 C -0.339304 2 H 0.133971 3 H 0.137433 4 C -0.042762 5 H 0.124224 6 C -0.302895 7 H 0.150429 8 H 0.138898 9 C -0.302888 10 H 0.150430 11 H 0.138900 12 C -0.042771 13 H 0.124230 14 C -0.339302 15 H 0.133972 16 H 0.137434 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067900 4 C 0.081462 6 C -0.013567 9 C -0.013558 12 C 0.081459 14 C -0.067896 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4302 YY= -35.6264 ZZ= -40.3341 XY= 0.1187 XZ= -1.2010 YZ= 0.2571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3000 YY= 2.5039 ZZ= -2.2039 XY= 0.1187 XZ= -1.2010 YZ= 0.2571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0002 ZZZ= 0.0009 XYY= 0.0002 XXY= -0.0003 XXZ= -0.0022 XZZ= 0.0010 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8050 YYYY= -98.7723 ZZZZ= -86.3570 XXXY= 6.2730 XXXZ= -27.7563 YYYX= -0.9401 YYYZ= 0.2178 ZZZX= 0.1095 ZZZY= 1.1449 XXYY= -182.6241 XXZZ= -209.6590 YYZZ= -33.1609 XXYZ= -1.1885 YYXZ= -0.2488 ZZXY= 0.1618 N-N= 2.130985864315D+02 E-N=-9.683978261596D+02 KE= 2.325013701941D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010375225 -0.004746973 0.002894108 2 1 0.000118027 -0.010017833 -0.000010993 3 1 0.008658586 0.004414662 0.002556594 4 6 -0.019010135 -0.001538072 -0.007196276 5 1 0.000413734 0.010230819 0.000347675 6 6 0.003685474 0.008468055 0.012352474 7 1 -0.002835472 0.002121224 -0.007696033 8 1 0.000986012 -0.008109845 -0.001359367 9 6 -0.003695056 -0.008476215 -0.012376399 10 1 0.002838418 -0.002126969 0.007705536 11 1 -0.000986881 0.008110031 0.001360711 12 6 0.019017373 0.001558359 0.007213278 13 1 -0.000412143 -0.010234741 -0.000348558 14 6 -0.010376475 0.004748345 -0.002893416 15 1 -0.000117731 0.010015063 0.000009517 16 1 -0.008658957 -0.004415911 -0.002558851 ------------------------------------------------------------------- Cartesian Forces: Max 0.019017373 RMS 0.007186468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022403110 RMS 0.005331139 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 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04204 0.05448 0.05448 0.09094 0.09096 Eigenvalues --- 0.12676 0.12678 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21957 Eigenvalues --- 0.22000 0.22000 0.27439 0.31458 0.31461 Eigenvalues --- 0.35320 0.35322 0.35424 0.35424 0.36365 Eigenvalues --- 0.36366 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-4.26078732D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350590 RMS(Int)= 0.00008700 Iteration 2 RMS(Cart)= 0.00008903 RMS(Int)= 0.00001659 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.48714 0.02240 0.00000 0.03537 0.03537 2.52252 R4 2.03514 0.01024 0.00000 0.02783 0.02783 2.06297 R5 2.85141 -0.00053 0.00000 -0.00165 -0.00165 2.84976 R6 2.05158 0.00843 0.00000 0.02359 0.02359 2.07517 R7 2.04993 0.00824 0.00000 0.02299 0.02299 2.07292 R8 2.93382 0.00020 0.00000 0.00072 0.00072 2.93454 R9 2.05155 0.00844 0.00000 0.02362 0.02362 2.07517 R10 2.04992 0.00824 0.00000 0.02299 0.02299 2.07291 R11 2.85147 -0.00054 0.00000 -0.00170 -0.00170 2.84977 R12 2.03513 0.01024 0.00000 0.02784 0.02784 2.06297 R13 2.48714 0.02240 0.00000 0.03538 0.03538 2.52252 R14 2.03079 0.01001 0.00000 0.02701 0.02701 2.05781 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 A1 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A2 2.12626 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A3 2.12694 0.00036 0.00000 0.00217 0.00217 2.12911 A4 2.08872 -0.00107 0.00000 -0.00530 -0.00530 2.08341 A5 2.17845 0.00155 0.00000 0.00691 0.00691 2.18535 A6 2.01589 -0.00048 0.00000 -0.00166 -0.00166 2.01423 A7 1.91914 -0.00054 0.00000 -0.00046 -0.00047 1.91867 A8 1.91934 -0.00120 0.00000 -0.00435 -0.00441 1.91493 A9 1.94364 0.00303 0.00000 0.01622 0.01619 1.95982 A10 1.87961 -0.00005 0.00000 -0.00936 -0.00938 1.87023 A11 1.89104 -0.00108 0.00000 -0.00500 -0.00502 1.88602 A12 1.90974 -0.00026 0.00000 0.00211 0.00208 1.91182 A13 1.89111 -0.00108 0.00000 -0.00504 -0.00506 1.88605 A14 1.90975 -0.00027 0.00000 0.00211 0.00208 1.91184 A15 1.94346 0.00306 0.00000 0.01634 0.01630 1.95976 A16 1.87964 -0.00005 0.00000 -0.00938 -0.00939 1.87025 A17 1.91921 -0.00055 0.00000 -0.00051 -0.00052 1.91869 A18 1.91934 -0.00120 0.00000 -0.00436 -0.00442 1.91492 A19 2.01592 -0.00048 0.00000 -0.00169 -0.00169 2.01423 A20 2.17839 0.00156 0.00000 0.00695 0.00694 2.18534 A21 2.08874 -0.00108 0.00000 -0.00531 -0.00532 2.08343 A22 2.12625 -0.00025 0.00000 -0.00152 -0.00152 2.12473 A23 2.12695 0.00036 0.00000 0.00216 0.00216 2.12912 A24 2.02997 -0.00010 0.00000 -0.00064 -0.00064 2.02933 D1 -3.14058 0.00000 0.00000 -0.00081 -0.00081 -3.14139 D2 0.01919 0.00008 0.00000 0.00312 0.00312 0.02231 D3 -0.00329 0.00004 0.00000 0.00023 0.00024 -0.00305 D4 -3.12670 0.00012 0.00000 0.00417 0.00417 -3.12253 D5 -2.18612 0.00054 0.00000 0.01518 0.01519 -2.17093 D6 -0.11922 -0.00059 0.00000 0.00077 0.00078 -0.11844 D7 2.00076 0.00028 0.00000 0.01127 0.01125 2.01200 D8 0.97298 0.00062 0.00000 0.01901 0.01901 0.99199 D9 3.03987 -0.00051 0.00000 0.00460 0.00461 3.04448 D10 -1.12334 0.00037 0.00000 0.01509 0.01508 -1.10826 D11 -1.02878 0.00051 0.00000 0.00626 0.00624 -1.02254 D12 1.01610 -0.00031 0.00000 -0.00664 -0.00668 1.00942 D13 3.14155 0.00000 0.00000 0.00003 0.00003 3.14159 D14 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D15 -1.09673 -0.00082 0.00000 -0.01289 -0.01290 -1.10963 D16 1.02872 -0.00051 0.00000 -0.00621 -0.00619 1.02253 D17 1.09678 0.00082 0.00000 0.01288 0.01289 1.10967 D18 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D19 -1.01607 0.00031 0.00000 0.00665 0.00668 -1.00939 D20 1.12337 -0.00037 0.00000 -0.01510 -0.01509 1.10828 D21 -2.00066 -0.00029 0.00000 -0.01129 -0.01127 -2.01194 D22 -0.97296 -0.00062 0.00000 -0.01901 -0.01901 -0.99197 D23 2.18619 -0.00054 0.00000 -0.01520 -0.01520 2.17099 D24 -3.03993 0.00051 0.00000 -0.00454 -0.00455 -3.04449 D25 0.11922 0.00059 0.00000 -0.00073 -0.00074 0.11848 D26 -0.01930 -0.00008 0.00000 -0.00306 -0.00305 -0.02236 D27 3.12663 -0.00012 0.00000 -0.00415 -0.00415 3.12248 D28 3.14053 0.00000 0.00000 0.00086 0.00086 3.14139 D29 0.00328 -0.00004 0.00000 -0.00024 -0.00024 0.00304 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.077970 0.001800 NO RMS Displacement 0.023473 0.001200 NO Predicted change in Energy=-2.157377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986561 -0.224285 0.145020 2 1 0 3.010910 -1.312954 0.147345 3 1 0 3.914308 0.278593 0.408489 4 6 0 1.879401 0.452652 -0.167709 5 1 0 1.898424 1.544119 -0.157859 6 6 0 0.551107 -0.168146 -0.520392 7 1 0 0.216154 0.196095 -1.500715 8 1 0 0.660793 -1.256692 -0.599862 9 6 0 -0.551136 0.168176 0.520480 10 1 0 -0.216211 -0.196058 1.500812 11 1 0 -0.660858 1.256717 0.599931 12 6 0 -1.879404 -0.452657 0.167719 13 1 0 -1.898403 -1.544122 0.157873 14 6 0 -2.986537 0.224272 -0.145122 15 1 0 -3.010889 1.312942 -0.147449 16 1 0 -3.914255 -0.278606 -0.408694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088944 0.000000 3 H 1.087665 1.848607 0.000000 4 C 1.334858 2.120598 2.122062 0.000000 5 H 2.098340 3.081175 2.446649 1.091677 0.000000 6 C 2.525345 2.794117 3.517601 1.508026 2.208744 7 H 3.249665 3.578267 4.162717 2.146886 2.539777 8 H 2.651398 2.466684 3.736205 2.143273 3.093807 9 C 3.579147 3.875712 4.468212 2.542054 2.890279 10 H 3.478033 3.673369 4.298795 2.756152 3.201731 11 H 3.962824 4.504434 4.682469 2.772852 2.684543 12 C 4.871375 4.965451 5.844638 3.880813 4.285453 13 H 5.060139 4.914763 6.096942 4.285430 4.904367 14 C 5.996940 6.198224 6.923229 4.871347 5.060139 15 H 6.198227 6.576040 7.024051 4.965425 4.914765 16 H 6.923208 7.024028 7.890795 5.844593 6.096924 6 7 8 9 10 6 C 0.000000 7 H 1.098134 0.000000 8 H 1.096940 1.766304 0.000000 9 C 1.552890 2.162115 2.180410 0.000000 10 H 2.162133 3.057758 2.511357 1.098130 0.000000 11 H 2.180417 2.511331 3.082773 1.096939 1.766310 12 C 2.542012 2.756069 2.772771 1.508036 2.146903 13 H 2.890233 3.201659 2.684448 2.208750 2.539790 14 C 3.579070 3.477881 3.962709 2.525342 3.249690 15 H 3.875632 3.673212 4.504326 2.794102 3.578277 16 H 4.468124 4.298619 4.682336 3.517605 4.162758 11 12 13 14 15 11 H 0.000000 12 C 2.143274 0.000000 13 H 3.093806 1.091675 0.000000 14 C 2.651383 1.334858 2.098348 0.000000 15 H 2.466654 2.120596 3.081179 1.088944 0.000000 16 H 3.736192 2.122066 2.446669 1.087666 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987009 0.217911 0.145563 2 1 0 -3.013479 1.306514 0.152061 3 1 0 -3.913800 -0.287781 0.407002 4 6 0 -1.878500 -0.455664 -0.169641 5 1 0 -1.895398 -1.547195 -0.163980 6 6 0 -0.551383 0.169070 -0.519799 7 1 0 -0.215624 -0.190756 -1.501476 8 1 0 -0.663183 1.257696 -0.595105 9 6 0 0.551409 -0.169095 0.519894 10 1 0 0.215677 0.190722 1.501579 11 1 0 0.663244 -1.257717 0.595180 12 6 0 1.878500 0.455673 0.169658 13 1 0 1.895373 1.547203 0.164001 14 6 0 2.986981 -0.217893 -0.145658 15 1 0 3.013455 -1.306496 -0.152158 16 1 0 3.913744 0.287799 -0.407200 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8599750 1.3409143 1.3228233 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4203551551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612258 A.U. after 11 cycles Convg = 0.1766D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549834 0.000956216 -0.000235994 2 1 -0.000347492 0.000287954 -0.000049544 3 1 -0.000529113 0.000031748 -0.000324393 4 6 -0.000960423 -0.001774570 -0.000333219 5 1 0.000668461 -0.000005786 0.000372376 6 6 0.001070144 0.001694474 0.002904146 7 1 0.000034647 -0.000276762 -0.000754654 8 1 -0.000188280 -0.000439842 -0.000362494 9 6 -0.001073884 -0.001697540 -0.002908907 10 1 -0.000033692 0.000276149 0.000755758 11 1 0.000189422 0.000440671 0.000363317 12 6 0.000963770 0.001779737 0.000335619 13 1 -0.000669261 0.000004684 -0.000372477 14 6 0.000548737 -0.000957238 0.000235769 15 1 0.000347624 -0.000287832 0.000049198 16 1 0.000529175 -0.000032061 0.000325499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908907 RMS 0.000915832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001971496 RMS 0.000579491 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= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3693D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04087 Eigenvalues --- 0.04088 0.05361 0.05417 0.09245 0.09254 Eigenvalues --- 0.12788 0.12805 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21844 0.21956 Eigenvalues --- 0.22001 0.22006 0.27356 0.30851 0.31460 Eigenvalues --- 0.34859 0.35321 0.35388 0.35424 0.36366 Eigenvalues --- 0.36369 0.36649 0.36699 0.36806 0.37723 Eigenvalues --- 0.62903 0.67084 RFO step: Lambda=-9.76878732D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01901. Iteration 1 RMS(Cart)= 0.00890756 RMS(Int)= 0.00003418 Iteration 2 RMS(Cart)= 0.00004691 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00030 -0.00051 0.00026 -0.00025 2.05755 R2 2.05539 -0.00051 -0.00051 -0.00032 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00067 -0.00169 -0.00236 2.52016 R4 2.06297 0.00001 -0.00053 0.00111 0.00058 2.06355 R5 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84396 R6 2.07517 0.00057 -0.00045 0.00251 0.00206 2.07723 R7 2.07292 0.00044 -0.00044 0.00212 0.00168 2.07460 R8 2.93454 -0.00150 -0.00001 -0.00533 -0.00535 2.92919 R9 2.07517 0.00057 -0.00045 0.00251 0.00206 2.07723 R10 2.07291 0.00044 -0.00044 0.00212 0.00169 2.07460 R11 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84396 R12 2.06297 0.00001 -0.00053 0.00112 0.00059 2.06355 R13 2.52252 -0.00197 -0.00067 -0.00169 -0.00236 2.52016 R14 2.05781 -0.00030 -0.00051 0.00026 -0.00025 2.05755 R15 2.05539 -0.00051 -0.00051 -0.00032 -0.00083 2.05456 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A3 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A4 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07866 A5 2.18535 -0.00001 -0.00013 0.00022 0.00009 2.18544 A6 2.01423 0.00077 0.00003 0.00469 0.00472 2.01895 A7 1.91867 -0.00019 0.00001 -0.00098 -0.00098 1.91770 A8 1.91493 0.00003 0.00008 0.00119 0.00127 1.91620 A9 1.95982 0.00034 -0.00031 0.00326 0.00295 1.96277 A10 1.87023 -0.00024 0.00018 -0.00530 -0.00512 1.86511 A11 1.88602 0.00012 0.00010 0.00112 0.00121 1.88724 A12 1.91182 -0.00009 -0.00004 0.00029 0.00025 1.91208 A13 1.88605 0.00012 0.00010 0.00110 0.00119 1.88724 A14 1.91184 -0.00009 -0.00004 0.00029 0.00024 1.91208 A15 1.95976 0.00035 -0.00031 0.00330 0.00299 1.96275 A16 1.87025 -0.00024 0.00018 -0.00531 -0.00513 1.86511 A17 1.91869 -0.00020 0.00001 -0.00100 -0.00099 1.91770 A18 1.91492 0.00003 0.00008 0.00120 0.00128 1.91620 A19 2.01423 0.00077 0.00003 0.00469 0.00472 2.01895 A20 2.18534 -0.00001 -0.00013 0.00023 0.00010 2.18543 A21 2.08343 -0.00076 0.00010 -0.00486 -0.00476 2.07867 A22 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A23 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A24 2.02933 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14139 0.00000 0.00002 0.00053 0.00054 -3.14085 D2 0.02231 -0.00008 -0.00006 -0.00297 -0.00302 0.01929 D3 -0.00305 -0.00011 0.00000 -0.00251 -0.00252 -0.00557 D4 -3.12253 -0.00018 -0.00008 -0.00601 -0.00608 -3.12862 D5 -2.17093 0.00034 -0.00029 0.02060 0.02032 -2.15061 D6 -0.11844 -0.00004 -0.00001 0.01427 0.01426 -0.10418 D7 2.01200 0.00010 -0.00021 0.01771 0.01750 2.02951 D8 0.99199 0.00029 -0.00036 0.01734 0.01697 1.00896 D9 3.04448 -0.00010 -0.00009 0.01101 0.01092 3.05539 D10 -1.10826 0.00005 -0.00029 0.01444 0.01416 -1.09410 D11 -1.02254 0.00005 -0.00012 0.00160 0.00148 -1.02106 D12 1.00942 -0.00021 0.00013 -0.00396 -0.00383 1.00559 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -1.10963 -0.00027 0.00025 -0.00555 -0.00531 -1.11494 D16 1.02253 -0.00005 0.00012 -0.00158 -0.00147 1.02107 D17 1.10967 0.00026 -0.00025 0.00553 0.00529 1.11496 D18 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D19 -1.00939 0.00021 -0.00013 0.00394 0.00382 -1.00557 D20 1.10828 -0.00005 0.00029 -0.01445 -0.01416 1.09412 D21 -2.01194 -0.00010 0.00021 -0.01775 -0.01754 -2.02948 D22 -0.99197 -0.00029 0.00036 -0.01733 -0.01697 -1.00894 D23 2.17099 -0.00034 0.00029 -0.02064 -0.02035 2.15064 D24 -3.04449 0.00010 0.00009 -0.01099 -0.01090 -3.05538 D25 0.11848 0.00004 0.00001 -0.01429 -0.01428 0.10420 D26 -0.02236 0.00008 0.00006 0.00300 0.00305 -0.01931 D27 3.12248 0.00018 0.00008 0.00605 0.00613 3.12860 D28 3.14139 0.00000 -0.00002 -0.00054 -0.00055 3.14084 D29 0.00304 0.00011 0.00000 0.00252 0.00253 0.00557 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.025597 0.001800 NO RMS Displacement 0.008909 0.001200 NO Predicted change in Energy=-5.051267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987626 -0.224177 0.142413 2 1 0 3.013440 -1.312672 0.137867 3 1 0 3.914907 0.280743 0.401771 4 6 0 1.878187 0.450675 -0.161290 5 1 0 1.899220 1.542326 -0.144313 6 6 0 0.553786 -0.170611 -0.514651 7 1 0 0.225286 0.185564 -1.501321 8 1 0 0.662646 -1.260463 -0.589528 9 6 0 -0.553799 0.170632 0.514668 10 1 0 -0.225306 -0.185538 1.501341 11 1 0 -0.662674 1.260483 0.589537 12 6 0 -1.878189 -0.450672 0.161285 13 1 0 -1.899211 -1.542324 0.144328 14 6 0 -2.987622 0.224170 -0.142464 15 1 0 -3.013440 1.312665 -0.137930 16 1 0 -3.914893 -0.280756 -0.401846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087226 1.849665 0.000000 4 C 1.333610 2.118416 2.119939 0.000000 5 H 2.094606 3.077682 2.439834 1.091986 0.000000 6 C 2.521544 2.789263 3.512931 1.504958 2.209411 7 H 3.240412 3.564471 4.152604 2.144305 2.546434 8 H 2.648615 2.461314 3.732987 2.142177 3.095636 9 C 3.582756 3.881671 4.471488 2.539665 2.886712 10 H 3.488712 3.690389 4.309041 2.755683 3.194887 11 H 3.965958 4.509872 4.685017 2.770470 2.679790 12 C 4.871121 4.967055 5.844037 3.876447 4.281852 13 H 5.061492 4.918021 6.098674 4.281843 4.901679 14 C 5.998813 6.201066 6.924181 4.871114 5.061498 15 H 6.201071 6.579647 7.025534 4.967051 4.918030 16 H 6.924174 7.025521 7.890934 5.844025 6.098677 6 7 8 9 10 6 C 0.000000 7 H 1.099222 0.000000 8 H 1.097832 1.764553 0.000000 9 C 1.550061 2.161344 2.178766 0.000000 10 H 2.161349 3.058877 2.513097 1.099221 0.000000 11 H 2.178769 2.513087 3.082504 1.097831 1.764554 12 C 2.539651 2.755660 2.770438 1.504961 2.144311 13 H 2.886701 3.194878 2.679758 2.209413 2.546432 14 C 3.582728 3.488661 3.965912 2.521543 3.240423 15 H 3.881640 3.690331 4.509827 2.789258 3.564480 16 H 4.471459 4.308988 4.684966 3.512933 4.152618 11 12 13 14 15 11 H 0.000000 12 C 2.142179 0.000000 13 H 3.095636 1.091985 0.000000 14 C 2.648613 1.333610 2.094609 0.000000 15 H 2.461307 2.118415 3.077683 1.088811 0.000000 16 H 3.732986 2.119941 2.439842 1.087226 1.849664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988159 0.213482 0.147637 2 1 0 -3.016510 1.301670 0.171117 3 1 0 -3.914288 -0.300107 0.393749 4 6 0 -1.877115 -0.450741 -0.173155 5 1 0 -1.895605 -1.542513 -0.184297 6 6 0 -0.554127 0.182520 -0.510174 7 1 0 -0.224689 -0.147364 -1.505632 8 1 0 -0.665520 1.273683 -0.556980 9 6 0 0.554137 -0.182536 0.510205 10 1 0 0.224705 0.147342 1.505666 11 1 0 0.665544 -1.273697 0.557003 12 6 0 1.877114 0.450744 0.173164 13 1 0 1.895592 1.542516 0.184326 14 6 0 2.988150 -0.213468 -0.147673 15 1 0 3.016506 -1.301656 -0.171165 16 1 0 3.914270 0.300126 -0.393809 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0008247 1.3411801 1.3223329 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5728738896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611680944 A.U. after 10 cycles Convg = 0.5188D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278552 0.000056508 -0.000123706 2 1 -0.000071882 0.000189078 0.000047571 3 1 -0.000231013 -0.000049143 -0.000100453 4 6 -0.000289309 -0.000291883 -0.000194110 5 1 0.000115558 -0.000134872 0.000182411 6 6 0.000127781 0.000540369 0.000945838 7 1 0.000044280 -0.000187270 -0.000187922 8 1 -0.000017438 0.000018260 -0.000090764 9 6 -0.000128760 -0.000541558 -0.000947392 10 1 -0.000044114 0.000187101 0.000188205 11 1 0.000017741 -0.000017943 0.000090885 12 6 0.000290491 0.000293398 0.000195472 13 1 -0.000115839 0.000134638 -0.000182716 14 6 -0.000279181 -0.000056714 0.000123924 15 1 0.000071961 -0.000188990 -0.000047857 16 1 0.000231175 0.000049019 0.000100616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947392 RMS 0.000271134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000393636 RMS 0.000140355 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.87D-05 DEPred=-5.05D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.98D-02 DXNew= 5.6664D-01 1.7931D-01 Trust test= 1.36D+00 RLast= 5.98D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00467 0.00648 0.01705 0.01707 Eigenvalues --- 0.03150 0.03198 0.03198 0.03225 0.04059 Eigenvalues --- 0.04060 0.04996 0.05405 0.09180 0.09291 Eigenvalues --- 0.12813 0.12882 0.15543 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21322 0.21948 Eigenvalues --- 0.22000 0.22037 0.27225 0.31460 0.31902 Eigenvalues --- 0.35065 0.35321 0.35424 0.35486 0.36366 Eigenvalues --- 0.36429 0.36649 0.36712 0.36806 0.37315 Eigenvalues --- 0.62903 0.68202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.69882076D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50859 -0.50859 Iteration 1 RMS(Cart)= 0.01171276 RMS(Int)= 0.00004864 Iteration 2 RMS(Cart)= 0.00006844 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00120 0.00085 -0.00035 2.51981 R4 2.06355 -0.00013 0.00030 -0.00042 -0.00012 2.06343 R5 2.84396 -0.00031 -0.00295 0.00052 -0.00243 2.84153 R6 2.07723 0.00009 0.00105 -0.00004 0.00101 2.07824 R7 2.07460 -0.00002 0.00086 -0.00039 0.00047 2.07507 R8 2.92919 -0.00039 -0.00272 -0.00031 -0.00303 2.92616 R9 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R10 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R11 2.84396 -0.00031 -0.00295 0.00051 -0.00244 2.84152 R12 2.06355 -0.00013 0.00030 -0.00042 -0.00012 2.06343 R13 2.52016 -0.00016 -0.00120 0.00085 -0.00035 2.51981 R14 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00137 -0.00014 0.00123 2.03326 A2 2.12311 -0.00002 -0.00083 0.00034 -0.00048 2.12263 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 2.07866 -0.00024 -0.00241 -0.00049 -0.00291 2.07575 A5 2.18544 0.00015 0.00004 0.00106 0.00110 2.18654 A6 2.01895 0.00010 0.00240 -0.00056 0.00184 2.02078 A7 1.91770 -0.00010 -0.00050 -0.00011 -0.00061 1.91708 A8 1.91620 -0.00012 0.00065 -0.00111 -0.00047 1.91573 A9 1.96277 0.00033 0.00150 0.00221 0.00371 1.96648 A10 1.86511 -0.00006 -0.00260 -0.00140 -0.00400 1.86111 A11 1.88724 -0.00004 0.00062 -0.00019 0.00043 1.88767 A12 1.91208 -0.00003 0.00013 0.00042 0.00054 1.91262 A13 1.88724 -0.00004 0.00061 -0.00019 0.00042 1.88766 A14 1.91208 -0.00003 0.00012 0.00042 0.00054 1.91262 A15 1.96275 0.00033 0.00152 0.00222 0.00373 1.96649 A16 1.86511 -0.00006 -0.00261 -0.00140 -0.00401 1.86111 A17 1.91770 -0.00010 -0.00050 -0.00011 -0.00062 1.91708 A18 1.91620 -0.00012 0.00065 -0.00111 -0.00047 1.91573 A19 2.01895 0.00010 0.00240 -0.00056 0.00184 2.02078 A20 2.18543 0.00015 0.00005 0.00106 0.00111 2.18654 A21 2.07867 -0.00024 -0.00242 -0.00050 -0.00292 2.07575 A22 2.12311 -0.00002 -0.00082 0.00034 -0.00048 2.12263 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A24 2.03203 0.00008 0.00137 -0.00014 0.00123 2.03326 D1 -3.14085 -0.00005 0.00027 -0.00217 -0.00190 3.14044 D2 0.01929 -0.00006 -0.00154 -0.00223 -0.00377 0.01553 D3 -0.00557 -0.00002 -0.00128 0.00036 -0.00093 -0.00650 D4 -3.12862 -0.00003 -0.00309 0.00030 -0.00279 -3.13141 D5 -2.15061 0.00019 0.01033 0.01421 0.02454 -2.12607 D6 -0.10418 -0.00002 0.00725 0.01179 0.01904 -0.08514 D7 2.02951 0.00009 0.00890 0.01305 0.02195 2.05146 D8 1.00896 0.00018 0.00863 0.01414 0.02277 1.03174 D9 3.05539 -0.00003 0.00555 0.01173 0.01727 3.07267 D10 -1.09410 0.00008 0.00720 0.01299 0.02019 -1.07392 D11 -1.02106 0.00006 0.00075 0.00114 0.00190 -1.01917 D12 1.00559 -0.00005 -0.00195 -0.00040 -0.00235 1.00324 D13 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D15 -1.11494 -0.00011 -0.00270 -0.00155 -0.00425 -1.11919 D16 1.02107 -0.00006 -0.00075 -0.00116 -0.00190 1.01917 D17 1.11496 0.00011 0.00269 0.00153 0.00422 1.11918 D18 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D19 -1.00557 0.00005 0.00194 0.00038 0.00232 -1.00324 D20 1.09412 -0.00008 -0.00720 -0.01301 -0.02021 1.07392 D21 -2.02948 -0.00009 -0.00892 -0.01306 -0.02199 -2.05146 D22 -1.00894 -0.00018 -0.00863 -0.01417 -0.02279 -1.03174 D23 2.15064 -0.00019 -0.01035 -0.01422 -0.02457 2.12607 D24 -3.05538 0.00003 -0.00554 -0.01175 -0.01728 -3.07267 D25 0.10420 0.00002 -0.00726 -0.01180 -0.01906 0.08514 D26 -0.01931 0.00006 0.00155 0.00224 0.00378 -0.01552 D27 3.12860 0.00003 0.00312 -0.00031 0.00280 3.13141 D28 3.14084 0.00005 -0.00028 0.00218 0.00191 -3.14043 D29 0.00557 0.00002 0.00129 -0.00036 0.00093 0.00650 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.032139 0.001800 NO RMS Displacement 0.011705 0.001200 NO Predicted change in Energy=-1.695972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993531 -0.224751 0.137919 2 1 0 3.023053 -1.312814 0.125528 3 1 0 3.919418 0.282518 0.395845 4 6 0 1.879797 0.447710 -0.154346 5 1 0 1.899254 1.539123 -0.127335 6 6 0 0.557362 -0.174285 -0.508345 7 1 0 0.235916 0.171980 -1.501440 8 1 0 0.666171 -1.264881 -0.575738 9 6 0 -0.557365 0.174289 0.508319 10 1 0 -0.235916 -0.171978 1.501413 11 1 0 -0.666169 1.264885 0.575715 12 6 0 -1.879802 -0.447702 0.154329 13 1 0 -1.899261 -1.539116 0.127320 14 6 0 -2.993538 0.224758 -0.137929 15 1 0 -3.023059 1.312822 -0.125542 16 1 0 -3.919427 -0.282511 -0.395846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088534 0.000000 3 H 1.086790 1.849764 0.000000 4 C 1.333427 2.117737 2.118974 0.000000 5 H 2.092619 3.075778 2.435947 1.091921 0.000000 6 C 2.520937 2.788848 3.511360 1.503671 2.209437 7 H 3.232543 3.552431 4.144887 2.143136 2.554199 8 H 2.647222 2.459464 3.731224 2.140894 3.095803 9 C 3.592393 3.895818 4.479503 2.540402 2.881285 10 H 3.505885 3.716913 4.323846 2.757134 3.184279 11 H 3.975435 4.523003 4.693080 2.771769 2.674113 12 C 4.878458 4.978678 5.850000 3.877064 4.278793 13 H 5.066270 4.927514 6.103072 4.278796 4.895827 14 C 6.010254 6.215538 6.933774 4.878460 5.066269 15 H 6.215537 6.596398 7.037852 4.978679 4.927513 16 H 6.933775 7.037854 7.898957 5.850004 6.103073 6 7 8 9 10 6 C 0.000000 7 H 1.099756 0.000000 8 H 1.098080 1.762558 0.000000 9 C 1.548460 2.160655 2.177942 0.000000 10 H 2.160653 3.059094 2.514509 1.099756 0.000000 11 H 2.177941 2.514512 3.082319 1.098080 1.762557 12 C 2.540406 2.757144 2.771779 1.503670 2.143133 13 H 2.881290 3.184288 2.674124 2.209435 2.554195 14 C 3.592400 3.505899 3.975446 2.520938 3.232541 15 H 3.895824 3.716926 4.523013 2.788850 3.552433 16 H 4.479510 4.323862 4.693093 3.511359 4.144884 11 12 13 14 15 11 H 0.000000 12 C 2.140894 0.000000 13 H 3.095803 1.091921 0.000000 14 C 2.647225 1.333427 2.092618 0.000000 15 H 2.459470 2.117737 3.075778 1.088534 0.000000 16 H 3.731227 2.118974 2.435945 1.086790 1.849764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994214 0.207770 0.149323 2 1 0 -3.027185 1.294902 0.193619 3 1 0 -3.918456 -0.315178 0.380439 4 6 0 -1.878390 -0.445020 -0.177525 5 1 0 -1.894384 -1.536415 -0.207398 6 6 0 -0.557977 0.198760 -0.498592 7 1 0 -0.235558 -0.094288 -1.508360 8 1 0 -0.670250 1.291035 -0.509094 9 6 0 0.557975 -0.198757 0.498583 10 1 0 0.235553 0.094293 1.508351 11 1 0 0.670243 -1.291033 0.509088 12 6 0 1.878390 0.445018 0.177525 13 1 0 1.894387 1.536413 0.207400 14 6 0 2.994216 -0.207771 -0.149316 15 1 0 3.027187 -1.294904 -0.193617 16 1 0 3.918461 0.315177 -0.380423 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1682628 1.3376442 1.3179528 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5528079716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703457 A.U. after 10 cycles Convg = 0.3979D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038903 -0.000160775 -0.000070159 2 1 0.000051077 0.000000025 0.000031299 3 1 0.000041129 0.000000252 -0.000023043 4 6 0.000199470 0.000258801 0.000147650 5 1 -0.000118504 -0.000030934 0.000011767 6 6 -0.000348444 -0.000228424 -0.000260725 7 1 0.000066923 -0.000007207 0.000050629 8 1 0.000024613 0.000069095 0.000082792 9 6 0.000348876 0.000228762 0.000261498 10 1 -0.000066997 0.000007354 -0.000050784 11 1 -0.000024761 -0.000069154 -0.000082908 12 6 -0.000199711 -0.000259587 -0.000148197 13 1 0.000118492 0.000031071 -0.000011703 14 6 -0.000038805 0.000160997 0.000070035 15 1 -0.000051107 -0.000000038 -0.000031183 16 1 -0.000041153 -0.000000238 0.000023032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348876 RMS 0.000135940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000244064 RMS 0.000067646 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.25D-05 DEPred=-1.70D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.6664D-01 2.2397D-01 Trust test= 1.33D+00 RLast= 7.47D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00315 0.00648 0.01695 0.01703 Eigenvalues --- 0.03132 0.03198 0.03198 0.03227 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09195 0.09334 Eigenvalues --- 0.12841 0.12911 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16919 0.21826 0.21943 Eigenvalues --- 0.22000 0.22046 0.27239 0.31460 0.33763 Eigenvalues --- 0.35295 0.35321 0.35424 0.35900 0.36366 Eigenvalues --- 0.36548 0.36649 0.36772 0.36806 0.37489 Eigenvalues --- 0.62903 0.69707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.72247115D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36432 -0.48587 0.12155 Iteration 1 RMS(Cart)= 0.00637999 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51981 0.00018 0.00016 -0.00001 0.00015 2.51996 R4 2.06343 -0.00003 -0.00012 0.00008 -0.00003 2.06340 R5 2.84153 0.00024 -0.00018 0.00040 0.00021 2.84174 R6 2.07824 -0.00007 0.00012 -0.00004 0.00008 2.07831 R7 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07504 R8 2.92616 0.00000 -0.00045 -0.00039 -0.00084 2.92532 R9 2.07824 -0.00007 0.00012 -0.00004 0.00008 2.07832 R10 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07504 R11 2.84152 0.00024 -0.00018 0.00040 0.00021 2.84174 R12 2.06343 -0.00003 -0.00012 0.00008 -0.00003 2.06340 R13 2.51981 0.00018 0.00016 -0.00001 0.00015 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03326 -0.00005 0.00012 -0.00016 -0.00003 2.03322 A2 2.12263 0.00007 0.00002 0.00034 0.00036 2.12299 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07575 0.00011 -0.00048 0.00068 0.00020 2.07595 A5 2.18654 0.00000 0.00039 -0.00027 0.00012 2.18666 A6 2.02078 -0.00011 0.00010 -0.00038 -0.00028 2.02050 A7 1.91708 -0.00001 -0.00010 -0.00044 -0.00054 1.91655 A8 1.91573 -0.00001 -0.00033 0.00006 -0.00027 1.91546 A9 1.96648 -0.00004 0.00099 -0.00076 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00066 -0.00018 1.86093 A11 1.88767 0.00003 0.00001 0.00042 0.00042 1.88809 A12 1.91262 0.00002 0.00017 0.00015 0.00032 1.91294 A13 1.88766 0.00003 0.00001 0.00042 0.00042 1.88809 A14 1.91262 0.00002 0.00017 0.00015 0.00032 1.91294 A15 1.96649 -0.00004 0.00100 -0.00077 0.00023 1.96671 A16 1.86111 0.00002 -0.00084 0.00066 -0.00018 1.86093 A17 1.91708 -0.00001 -0.00011 -0.00043 -0.00054 1.91654 A18 1.91573 -0.00001 -0.00033 0.00006 -0.00027 1.91546 A19 2.02078 -0.00011 0.00010 -0.00038 -0.00028 2.02050 A20 2.18654 0.00000 0.00039 -0.00027 0.00012 2.18666 A21 2.07575 0.00011 -0.00048 0.00068 0.00020 2.07595 A22 2.12263 0.00007 0.00002 0.00034 0.00036 2.12299 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03326 -0.00005 0.00012 -0.00016 -0.00003 2.03322 D1 3.14044 0.00000 -0.00076 0.00096 0.00021 3.14064 D2 0.01553 -0.00003 -0.00100 -0.00120 -0.00220 0.01332 D3 -0.00650 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D4 -3.13141 -0.00003 -0.00028 -0.00251 -0.00279 -3.13419 D5 -2.12607 0.00004 0.00647 0.00635 0.01282 -2.11325 D6 -0.08514 0.00006 0.00520 0.00693 0.01213 -0.07301 D7 2.05146 0.00005 0.00587 0.00664 0.01251 2.06397 D8 1.03174 0.00002 0.00623 0.00424 0.01047 1.04221 D9 3.07267 0.00003 0.00497 0.00482 0.00979 3.08245 D10 -1.07392 0.00003 0.00563 0.00452 0.01016 -1.06376 D11 -1.01917 -0.00003 0.00051 -0.00075 -0.00024 -1.01940 D12 1.00324 0.00003 -0.00039 0.00035 -0.00004 1.00320 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11919 0.00005 -0.00090 0.00110 0.00020 -1.11899 D16 1.01917 0.00003 -0.00052 0.00075 0.00024 1.01940 D17 1.11918 -0.00005 0.00090 -0.00109 -0.00020 1.11899 D18 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D19 -1.00324 -0.00003 0.00038 -0.00034 0.00004 -1.00320 D20 1.07392 -0.00003 -0.00564 -0.00452 -0.01016 1.06375 D21 -2.05146 -0.00005 -0.00588 -0.00664 -0.01252 -2.06398 D22 -1.03174 -0.00002 -0.00624 -0.00424 -0.01048 -1.04222 D23 2.12607 -0.00004 -0.00648 -0.00636 -0.01283 2.11324 D24 -3.07267 -0.00003 -0.00497 -0.00482 -0.00979 -3.08246 D25 0.08514 -0.00006 -0.00521 -0.00694 -0.01215 0.07299 D26 -0.01552 0.00003 0.00101 0.00120 0.00221 -0.01332 D27 3.13141 0.00003 0.00028 0.00252 0.00279 3.13420 D28 -3.14043 0.00000 0.00076 -0.00097 -0.00021 -3.14064 D29 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.016829 0.001800 NO RMS Displacement 0.006378 0.001200 NO Predicted change in Energy=-2.644032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996647 -0.225239 0.135852 2 1 0 3.028761 -1.313141 0.118596 3 1 0 3.922229 0.283119 0.392685 4 6 0 1.880574 0.446239 -0.150039 5 1 0 1.897698 1.537551 -0.118443 6 6 0 0.558878 -0.176777 -0.505478 7 1 0 0.241479 0.165123 -1.501428 8 1 0 0.667711 -1.267657 -0.567759 9 6 0 -0.558878 0.176779 0.505446 10 1 0 -0.241477 -0.165122 1.501395 11 1 0 -0.667707 1.267660 0.567729 12 6 0 -1.880578 -0.446232 0.150016 13 1 0 -1.897705 -1.537544 0.118415 14 6 0 -2.996655 0.225248 -0.135854 15 1 0 -3.028771 1.313149 -0.118592 16 1 0 -3.922241 -0.283111 -0.392674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849718 0.000000 4 C 1.333504 2.117998 2.118847 0.000000 5 H 2.092793 3.076026 2.435893 1.091903 0.000000 6 C 2.521184 2.789466 3.511458 1.503784 2.209334 7 H 3.228624 3.546644 4.141196 2.142874 2.557199 8 H 2.646818 2.459210 3.730851 2.140787 3.095795 9 C 3.597218 3.903930 4.483787 2.540315 2.876753 10 H 3.514792 3.731559 4.332044 2.757553 3.177899 11 H 3.980296 4.530577 4.697603 2.771942 2.669266 12 C 4.882250 4.985392 5.853496 3.877217 4.275844 13 H 5.067260 4.931575 6.104234 4.275846 4.890541 14 C 6.016347 6.223908 6.939284 4.882255 5.067262 15 H 6.223908 6.606614 7.045478 4.985398 4.931577 16 H 6.939287 7.045481 7.903994 5.853503 6.104237 6 7 8 9 10 6 C 0.000000 7 H 1.099797 0.000000 8 H 1.098064 1.762461 0.000000 9 C 1.548014 2.160613 2.177771 0.000000 10 H 2.160611 3.059289 2.514678 1.099797 0.000000 11 H 2.177770 2.514681 3.082289 1.098064 1.762460 12 C 2.540320 2.757563 2.771952 1.503783 2.142872 13 H 2.876756 3.177904 2.669276 2.209333 2.557199 14 C 3.597230 3.514815 3.980312 2.521185 3.228619 15 H 3.903944 3.731586 4.530595 2.789468 3.546639 16 H 4.483800 4.332069 4.697622 3.511457 4.141189 11 12 13 14 15 11 H 0.000000 12 C 2.140786 0.000000 13 H 3.095795 1.091904 0.000000 14 C 2.646820 1.333504 2.092792 0.000000 15 H 2.459213 2.117999 3.076025 1.088513 0.000000 16 H 3.730852 2.118846 2.435890 1.086782 1.849718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997444 0.204700 0.150075 2 1 0 -3.033586 1.291244 0.204626 3 1 0 -3.921107 -0.322917 0.372702 4 6 0 -1.878932 -0.442321 -0.179362 5 1 0 -1.892015 -1.533395 -0.219835 6 6 0 -0.559594 0.207673 -0.492770 7 1 0 -0.241061 -0.066599 -1.509069 8 1 0 -0.672471 1.299875 -0.482960 9 6 0 0.559591 -0.207668 0.492757 10 1 0 0.241054 0.066605 1.509055 11 1 0 0.672462 -1.299872 0.482948 12 6 0 1.878932 0.442320 0.179358 13 1 0 1.892017 1.533395 0.219824 14 6 0 2.997449 -0.204703 -0.150059 15 1 0 3.033591 -1.291247 -0.204603 16 1 0 3.921115 0.322912 -0.372674 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2456149 1.3358274 1.3156300 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5179822166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611708780 A.U. after 8 cycles Convg = 0.7247D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031886 -0.000051477 -0.000070491 2 1 0.000026351 -0.000005666 0.000023307 3 1 0.000044763 -0.000006926 0.000022978 4 6 0.000244214 0.000139096 0.000048935 5 1 -0.000087194 -0.000017521 0.000003401 6 6 -0.000201165 -0.000195558 -0.000231959 7 1 0.000036199 0.000013601 0.000057290 8 1 0.000016517 0.000052171 0.000060647 9 6 0.000201638 0.000196020 0.000232473 10 1 -0.000036333 -0.000013547 -0.000057456 11 1 -0.000016657 -0.000052280 -0.000060698 12 6 -0.000244657 -0.000139786 -0.000049154 13 1 0.000087300 0.000017657 -0.000003424 14 6 0.000032034 0.000051602 0.000070597 15 1 -0.000026350 0.000005648 -0.000023316 16 1 -0.000044776 0.000006967 -0.000023130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244657 RMS 0.000101311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209709 RMS 0.000049417 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.32D-06 DEPred=-2.64D-06 R= 2.01D+00 SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.6664D-01 1.1938D-01 Trust test= 2.01D+00 RLast= 3.98D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01755 Eigenvalues --- 0.03144 0.03198 0.03198 0.03310 0.04026 Eigenvalues --- 0.04028 0.05351 0.05392 0.09190 0.09338 Eigenvalues --- 0.12843 0.12911 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16215 0.21802 0.21943 Eigenvalues --- 0.22000 0.22077 0.27562 0.31460 0.32665 Eigenvalues --- 0.35136 0.35321 0.35424 0.35464 0.36366 Eigenvalues --- 0.36417 0.36649 0.36708 0.36806 0.37799 Eigenvalues --- 0.62903 0.68546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.63379752D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48726 -0.43183 -0.17335 0.11792 Iteration 1 RMS(Cart)= 0.00313316 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00012 2.05384 R3 2.51996 0.00006 0.00033 -0.00030 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R5 2.84174 0.00021 0.00065 0.00014 0.00079 2.84253 R6 2.07831 -0.00006 -0.00015 -0.00002 -0.00016 2.07815 R7 2.07504 -0.00006 -0.00019 0.00001 -0.00018 2.07486 R8 2.92532 0.00009 0.00005 0.00008 0.00013 2.92545 R9 2.07832 -0.00006 -0.00015 -0.00002 -0.00017 2.07815 R10 2.07504 -0.00006 -0.00019 0.00001 -0.00018 2.07486 R11 2.84174 0.00021 0.00065 0.00014 0.00079 2.84253 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R13 2.51996 0.00006 0.00033 -0.00030 0.00003 2.51999 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00012 2.05384 A1 2.03322 -0.00004 -0.00027 -0.00001 -0.00028 2.03294 A2 2.12299 0.00002 0.00034 -0.00011 0.00023 2.12322 A3 2.12696 0.00002 -0.00007 0.00013 0.00005 2.12701 A4 2.07595 0.00008 0.00049 0.00016 0.00065 2.07660 A5 2.18666 0.00000 0.00011 -0.00011 -0.00001 2.18665 A6 2.02050 -0.00008 -0.00059 -0.00005 -0.00065 2.01985 A7 1.91655 -0.00001 -0.00018 -0.00027 -0.00046 1.91609 A8 1.91546 -0.00001 -0.00031 0.00008 -0.00023 1.91524 A9 1.96671 -0.00001 -0.00003 -0.00013 -0.00016 1.96655 A10 1.86093 0.00003 0.00030 0.00026 0.00056 1.86149 A11 1.88809 0.00001 0.00009 0.00010 0.00019 1.88828 A12 1.91294 0.00001 0.00016 -0.00002 0.00013 1.91307 A13 1.88809 0.00001 0.00009 0.00010 0.00019 1.88828 A14 1.91294 0.00001 0.00016 -0.00002 0.00013 1.91307 A15 1.96671 -0.00001 -0.00003 -0.00013 -0.00016 1.96655 A16 1.86093 0.00003 0.00030 0.00027 0.00056 1.86149 A17 1.91654 -0.00001 -0.00018 -0.00028 -0.00045 1.91609 A18 1.91546 -0.00001 -0.00031 0.00008 -0.00023 1.91524 A19 2.02050 -0.00008 -0.00059 -0.00005 -0.00065 2.01985 A20 2.18666 0.00000 0.00011 -0.00012 -0.00001 2.18665 A21 2.07595 0.00008 0.00049 0.00016 0.00065 2.07660 A22 2.12299 0.00002 0.00034 -0.00011 0.00023 2.12322 A23 2.12696 0.00002 -0.00007 0.00013 0.00005 2.12701 A24 2.03322 -0.00004 -0.00027 -0.00001 -0.00028 2.03294 D1 3.14064 -0.00002 -0.00007 -0.00080 -0.00087 3.13978 D2 0.01332 -0.00001 -0.00093 0.00015 -0.00078 0.01254 D3 -0.00687 0.00001 0.00006 0.00005 0.00012 -0.00676 D4 -3.13419 0.00002 -0.00080 0.00100 0.00020 -3.13399 D5 -2.11325 0.00000 0.00521 0.00041 0.00562 -2.10763 D6 -0.07301 0.00002 0.00529 0.00062 0.00590 -0.06710 D7 2.06397 0.00001 0.00525 0.00056 0.00580 2.06977 D8 1.04221 0.00001 0.00436 0.00133 0.00570 1.04791 D9 3.08245 0.00003 0.00444 0.00154 0.00598 3.08843 D10 -1.06376 0.00002 0.00440 0.00148 0.00588 -1.05788 D11 -1.01940 -0.00002 -0.00019 -0.00036 -0.00054 -1.01995 D12 1.00320 0.00002 0.00030 0.00000 0.00031 1.00350 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11899 0.00004 0.00049 0.00036 0.00085 -1.11814 D16 1.01940 0.00002 0.00018 0.00036 0.00054 1.01995 D17 1.11899 -0.00004 -0.00048 -0.00036 -0.00084 1.11814 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00320 -0.00002 -0.00030 0.00000 -0.00030 -1.00350 D20 1.06375 -0.00002 -0.00440 -0.00148 -0.00588 1.05787 D21 -2.06398 -0.00001 -0.00525 -0.00055 -0.00580 -2.06978 D22 -1.04222 -0.00001 -0.00437 -0.00133 -0.00570 -1.04792 D23 2.11324 0.00000 -0.00522 -0.00041 -0.00562 2.10762 D24 -3.08246 -0.00003 -0.00445 -0.00154 -0.00599 -3.08844 D25 0.07299 -0.00002 -0.00529 -0.00061 -0.00590 0.06709 D26 -0.01332 0.00001 0.00092 -0.00015 0.00078 -0.01254 D27 3.13420 -0.00002 0.00079 -0.00101 -0.00021 3.13399 D28 -3.14064 0.00002 0.00007 0.00081 0.00087 -3.13977 D29 0.00687 -0.00001 -0.00006 -0.00005 -0.00012 0.00676 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008262 0.001800 NO RMS Displacement 0.003133 0.001200 NO Predicted change in Energy=-8.056118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998332 -0.225456 0.134485 2 1 0 3.031710 -1.313278 0.115039 3 1 0 3.923632 0.283231 0.391950 4 6 0 1.881201 0.445533 -0.148478 5 1 0 1.896418 1.536753 -0.114074 6 6 0 0.559484 -0.178202 -0.504352 7 1 0 0.243909 0.161758 -1.501448 8 1 0 0.668351 -1.269147 -0.563682 9 6 0 -0.559487 0.178207 0.504329 10 1 0 -0.243911 -0.161754 1.501425 11 1 0 -0.668352 1.269152 0.563659 12 6 0 -1.881205 -0.445527 0.148457 13 1 0 -1.896420 -1.536747 0.114042 14 6 0 -2.998339 0.225463 -0.134492 15 1 0 -3.031718 1.313285 -0.115037 16 1 0 -3.923640 -0.283224 -0.391956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086845 1.849607 0.000000 4 C 1.333520 2.118142 2.118946 0.000000 5 H 2.093174 3.076371 2.436591 1.091869 0.000000 6 C 2.521572 2.789971 3.511947 1.504203 2.209249 7 H 3.226927 3.544093 4.140058 2.142845 2.558555 8 H 2.646798 2.459283 3.730948 2.140918 3.095702 9 C 3.599695 3.908039 4.485757 2.540586 2.873941 10 H 3.519193 3.738684 4.335592 2.758093 3.174235 11 H 3.982790 4.534387 4.699771 2.772311 2.666267 12 C 4.884517 4.989072 5.855469 3.877867 4.274200 13 H 5.067396 4.933194 6.104307 4.274198 4.887132 14 C 6.019613 6.228280 6.942202 4.884520 5.067400 15 H 6.228281 6.611877 7.049464 4.989077 4.933200 16 H 6.942202 7.049464 7.906647 5.855472 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.099710 0.000000 8 H 1.097968 1.762682 0.000000 9 C 1.548083 2.160754 2.177858 0.000000 10 H 2.160753 3.059391 2.514598 1.099710 0.000000 11 H 2.177858 2.514599 3.082310 1.097968 1.762682 12 C 2.540588 2.758095 2.772314 1.504203 2.142844 13 H 2.873939 3.174230 2.666265 2.209249 2.558559 14 C 3.599701 3.519204 3.982797 2.521572 3.226923 15 H 3.908047 3.738700 4.534396 2.789972 3.544088 16 H 4.485763 4.335602 4.699778 3.511947 4.140055 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095703 1.091869 0.000000 14 C 2.646798 1.333520 2.093174 0.000000 15 H 2.459283 2.118142 3.076371 1.088508 0.000000 16 H 3.730947 2.118945 2.436591 1.086845 1.849608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999175 0.203163 0.150331 2 1 0 -3.036877 1.289381 0.209987 3 1 0 -3.922391 -0.326565 0.370090 4 6 0 -1.879453 -0.441041 -0.180574 5 1 0 -1.890328 -1.531928 -0.225561 6 6 0 -0.560304 0.212158 -0.490096 7 1 0 -0.243605 -0.053187 -1.509240 8 1 0 -0.673515 1.304089 -0.469995 9 6 0 0.560302 -0.212157 0.490089 10 1 0 0.243603 0.053189 1.509234 11 1 0 0.673512 -1.304087 0.469990 12 6 0 1.879452 0.441041 0.180569 13 1 0 1.890326 1.531928 0.225547 14 6 0 2.999178 -0.203165 -0.150322 15 1 0 3.036881 -1.289383 -0.209969 16 1 0 3.922394 0.326563 -0.370079 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2774296 1.3347702 1.3143453 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4861129954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710352 A.U. after 8 cycles Convg = 0.4432D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015878 0.000013782 0.000005482 2 1 0.000002625 -0.000005617 -0.000005297 3 1 0.000010283 -0.000007676 -0.000009858 4 6 0.000025937 -0.000006120 0.000028382 5 1 -0.000009424 0.000001243 -0.000017534 6 6 -0.000018148 -0.000017222 -0.000037362 7 1 -0.000008565 -0.000003612 0.000002446 8 1 0.000001080 0.000004307 0.000009318 9 6 0.000018213 0.000017326 0.000037493 10 1 0.000008575 0.000003608 -0.000002474 11 1 -0.000001107 -0.000004353 -0.000009302 12 6 -0.000026055 0.000006048 -0.000028551 13 1 0.000009457 -0.000001223 0.000017624 14 6 0.000015949 -0.000013799 -0.000005573 15 1 -0.000002638 0.000005614 0.000005344 16 1 -0.000010305 0.000007695 0.000009863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037493 RMS 0.000014368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016774 RMS 0.000006927 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= -1.57D-06 DEPred=-8.06D-07 R= 1.95D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6664D-01 6.1164D-02 Trust test= 1.95D+00 RLast= 2.04D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01771 Eigenvalues --- 0.03145 0.03198 0.03198 0.03354 0.04028 Eigenvalues --- 0.04034 0.04867 0.05392 0.09221 0.09336 Eigenvalues --- 0.12842 0.12933 0.14570 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16090 0.21646 0.21944 Eigenvalues --- 0.22000 0.22055 0.27327 0.30081 0.31460 Eigenvalues --- 0.35064 0.35321 0.35423 0.35424 0.36366 Eigenvalues --- 0.36420 0.36649 0.36707 0.36806 0.37865 Eigenvalues --- 0.62903 0.68097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.76982574D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91340 0.18316 -0.13200 0.03150 0.00394 Iteration 1 RMS(Cart)= 0.00009597 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00002 2.05385 R3 2.51999 0.00000 0.00003 -0.00005 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84253 0.00002 0.00006 0.00002 0.00008 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00002 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R8 2.92545 0.00000 0.00004 0.00000 0.00004 2.92549 R9 2.07815 0.00000 -0.00002 0.00001 -0.00002 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R11 2.84253 0.00002 0.00006 0.00002 0.00008 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00005 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00002 2.05385 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A3 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07660 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01985 -0.00001 -0.00006 -0.00004 -0.00010 2.01976 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91524 0.00000 0.00001 -0.00004 -0.00003 1.91521 A9 1.96655 -0.00001 -0.00011 0.00001 -0.00010 1.96645 A10 1.86149 0.00000 0.00010 0.00000 0.00009 1.86159 A11 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.88828 0.00000 0.00000 -0.00002 -0.00001 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00011 0.00001 -0.00010 1.96645 A16 1.86149 0.00000 0.00010 0.00000 0.00009 1.86159 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91524 0.00000 0.00001 -0.00004 -0.00003 1.91521 A19 2.01985 -0.00001 -0.00006 -0.00004 -0.00010 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07660 0.00001 0.00008 0.00002 0.00011 2.07671 A22 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A23 2.12701 0.00001 -0.00001 0.00009 0.00009 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.13978 0.00001 0.00016 0.00010 0.00026 3.14003 D2 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00675 D4 -3.13399 -0.00001 -0.00016 -0.00004 -0.00020 -3.13420 D5 -2.10763 0.00000 -0.00020 0.00006 -0.00013 -2.10776 D6 -0.06710 0.00001 -0.00007 0.00008 0.00001 -0.06709 D7 2.06977 0.00000 -0.00014 0.00004 -0.00010 2.06966 D8 1.04791 -0.00001 -0.00036 0.00002 -0.00034 1.04757 D9 3.08843 0.00000 -0.00023 0.00003 -0.00019 3.08824 D10 -1.05788 0.00000 -0.00030 -0.00001 -0.00031 -1.05819 D11 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D12 1.00350 0.00001 0.00007 0.00005 0.00012 1.00362 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11814 0.00000 0.00012 -0.00002 0.00009 -1.11805 D16 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D17 1.11814 0.00000 -0.00012 0.00002 -0.00009 1.11805 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00350 -0.00001 -0.00007 -0.00005 -0.00012 -1.00362 D20 1.05787 0.00000 0.00030 0.00001 0.00031 1.05818 D21 -2.06978 0.00000 0.00014 -0.00003 0.00011 -2.06967 D22 -1.04792 0.00001 0.00036 -0.00002 0.00034 -1.04758 D23 2.10762 0.00000 0.00020 -0.00006 0.00014 2.10775 D24 -3.08844 0.00000 0.00023 -0.00003 0.00020 -3.08825 D25 0.06709 -0.00001 0.00007 -0.00007 0.00000 0.06709 D26 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D27 3.13399 0.00001 0.00016 0.00004 0.00020 3.13420 D28 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D29 0.00676 0.00000 0.00000 0.00000 0.00000 0.00675 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.754572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4791 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8688 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9805 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.729 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7839 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.735 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6557 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6108 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1905 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6108 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6751 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6556 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7838 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.735 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.729 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9804 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8688 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4791 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8959 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7185 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3871 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5644 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7582 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8446 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.589 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0407 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9542 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6121 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4386 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4965 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0649 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4386 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0648 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9999 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4966 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6115 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5897 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0413 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7575 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9548 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.844 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7184 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5645 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8958 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998332 -0.225456 0.134485 2 1 0 3.031710 -1.313278 0.115039 3 1 0 3.923632 0.283231 0.391950 4 6 0 1.881201 0.445533 -0.148478 5 1 0 1.896418 1.536753 -0.114074 6 6 0 0.559484 -0.178202 -0.504352 7 1 0 0.243909 0.161758 -1.501448 8 1 0 0.668351 -1.269147 -0.563682 9 6 0 -0.559487 0.178207 0.504329 10 1 0 -0.243911 -0.161754 1.501425 11 1 0 -0.668352 1.269152 0.563659 12 6 0 -1.881205 -0.445527 0.148457 13 1 0 -1.896420 -1.536747 0.114042 14 6 0 -2.998339 0.225463 -0.134492 15 1 0 -3.031718 1.313285 -0.115037 16 1 0 -3.923640 -0.283224 -0.391956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086845 1.849607 0.000000 4 C 1.333520 2.118142 2.118946 0.000000 5 H 2.093174 3.076371 2.436591 1.091869 0.000000 6 C 2.521572 2.789971 3.511947 1.504203 2.209249 7 H 3.226927 3.544093 4.140058 2.142845 2.558555 8 H 2.646798 2.459283 3.730948 2.140918 3.095702 9 C 3.599695 3.908039 4.485757 2.540586 2.873941 10 H 3.519193 3.738684 4.335592 2.758093 3.174235 11 H 3.982790 4.534387 4.699771 2.772311 2.666267 12 C 4.884517 4.989072 5.855469 3.877867 4.274200 13 H 5.067396 4.933194 6.104307 4.274198 4.887132 14 C 6.019613 6.228280 6.942202 4.884520 5.067400 15 H 6.228281 6.611877 7.049464 4.989077 4.933200 16 H 6.942202 7.049464 7.906647 5.855472 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.099710 0.000000 8 H 1.097968 1.762682 0.000000 9 C 1.548083 2.160754 2.177858 0.000000 10 H 2.160753 3.059391 2.514598 1.099710 0.000000 11 H 2.177858 2.514599 3.082310 1.097968 1.762682 12 C 2.540588 2.758095 2.772314 1.504203 2.142844 13 H 2.873939 3.174230 2.666265 2.209249 2.558559 14 C 3.599701 3.519204 3.982797 2.521572 3.226923 15 H 3.908047 3.738700 4.534396 2.789972 3.544088 16 H 4.485763 4.335602 4.699778 3.511947 4.140055 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095703 1.091869 0.000000 14 C 2.646798 1.333520 2.093174 0.000000 15 H 2.459283 2.118142 3.076371 1.088508 0.000000 16 H 3.730947 2.118945 2.436591 1.086845 1.849608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999175 0.203163 0.150331 2 1 0 -3.036877 1.289381 0.209987 3 1 0 -3.922391 -0.326565 0.370090 4 6 0 -1.879453 -0.441041 -0.180574 5 1 0 -1.890328 -1.531928 -0.225561 6 6 0 -0.560304 0.212158 -0.490096 7 1 0 -0.243605 -0.053187 -1.509240 8 1 0 -0.673515 1.304089 -0.469995 9 6 0 0.560302 -0.212157 0.490089 10 1 0 0.243603 0.053189 1.509234 11 1 0 0.673512 -1.304087 0.469990 12 6 0 1.879452 0.441041 0.180569 13 1 0 1.890326 1.531928 0.225547 14 6 0 2.999178 -0.203165 -0.150322 15 1 0 3.036881 -1.289383 -0.209969 16 1 0 3.922394 0.326563 -0.370079 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2774296 1.3347702 1.3143453 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20151 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51945 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78460 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.368717 0.365378 0.684986 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365378 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684986 -0.035268 -0.024702 4.770390 0.367101 0.388362 5 H -0.047489 0.006120 -0.008201 0.367101 0.610144 -0.056899 6 C -0.032343 -0.012413 0.004904 0.388362 -0.056899 5.054533 7 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 8 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597703 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054533 0.363104 0.367802 0.388362 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032392 11 H -0.004591 0.005350 0.367802 -0.035495 0.597703 -0.037947 12 C 0.000502 -0.002065 0.388362 -0.032392 -0.037947 4.770390 13 H -0.000168 0.004042 -0.056900 -0.001951 0.005400 0.367101 14 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684986 15 H 0.000066 0.000020 -0.012413 0.000154 0.007093 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056900 -0.032343 -0.012413 0.004904 10 H -0.001951 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006775 0.007093 0.000054 12 C 0.367101 0.684986 -0.035268 -0.024702 13 H 0.610144 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007052 0.368717 0.365378 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365378 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041878 5 H 0.123972 6 C -0.301884 7 H 0.149994 8 H 0.137768 9 C -0.301884 10 H 0.149994 11 H 0.137768 12 C -0.041878 13 H 0.123971 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082094 6 C -0.014122 9 C -0.014121 12 C 0.082094 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1568 XZ= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1568 XZ= -1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5352 YYYY= -100.4547 ZZZZ= -83.7466 XXXY= 8.2928 XXXZ= -27.3116 YYYX= -1.1986 YYYZ= 0.9524 ZZZX= 0.3392 ZZZY= 0.9000 XXYY= -187.1078 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2020 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114861129954D+02 E-N=-9.649388159395D+02 KE= 2.322231090064D+02 1\1\GINC-CX1-15-21-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\30-Nov-201 2\0\\# opt freq b3lyp/6-31g(d) geom=connectivity\\Title Card Required\ \0,1\C,2.9983319094,-0.2254563221,0.1344850443\H,3.0317095509,-1.31327 82642,0.1150391388\H,3.9236324989,0.2832308934,0.3919502587\C,1.881201 1333,0.445532678,-0.1484778986\H,1.8964177329,1.536752988,-0.114073884 5\C,0.5594844293,-0.1782022568,-0.5043522545\H,0.243908619,0.161758494 4,-1.5014480337\H,0.6683506391,-1.2691474933,-0.5636816832\C,-0.559487 0534,0.178206744,0.5043289528\H,-0.2439106292,-0.1617543662,1.50142451 09\H,-0.6683522132,1.2691521303,0.5636591107\C,-1.8812047697,-0.445526 6908,0.1484567707\H,-1.8964203462,-1.5367467394,0.1140422916\C,-2.9983 386501,0.225463071,-0.1344922842\H,-3.03171785,1.3132847996,-0.1150373 881\H,-3.923640001,-0.2832236659,-0.3919556518\\Version=EM64L-G09RevC. 01\State=1-A\HF=-234.6117104\RMSD=4.432e-09\RMSF=1.437e-05\Dipole=0.00 00006,0.,-0.0000006\Quadrupole=-0.1051747,1.8404808,-1.7353061,0.06221 23,0.855521,-0.070752\PG=C01 [X(C6H10)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 3 minutes 35.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 18:25:51 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9983319094,-0.2254563221,0.1344850443 H,0,3.0317095509,-1.3132782642,0.1150391388 H,0,3.9236324989,0.2832308934,0.3919502587 C,0,1.8812011333,0.445532678,-0.1484778986 H,0,1.8964177329,1.536752988,-0.1140738845 C,0,0.5594844293,-0.1782022568,-0.5043522545 H,0,0.243908619,0.1617584944,-1.5014480337 H,0,0.6683506391,-1.2691474933,-0.5636816832 C,0,-0.5594870534,0.178206744,0.5043289528 H,0,-0.2439106292,-0.1617543662,1.5014245109 H,0,-0.6683522132,1.2691521303,0.5636591107 C,0,-1.8812047697,-0.4455266908,0.1484567707 H,0,-1.8964203462,-1.5367467394,0.1140422916 C,0,-2.9983386501,0.225463071,-0.1344922842 H,0,-3.03171785,1.3132847996,-0.1150373881 H,0,-3.923640001,-0.2832236659,-0.3919556518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5481 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5042 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4791 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6515 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8688 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9805 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2858 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.729 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7839 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.735 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.675 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6557 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.1906 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.6108 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.1905 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.6108 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.6751 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6556 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7838 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.735 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.729 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.2858 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9804 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.6515 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8688 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4791 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.8959 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.7185 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.3871 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.5644 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -120.7582 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -3.8446 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 118.589 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 60.0407 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 176.9542 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -60.6121 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -58.4386 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 57.4965 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -64.0649 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.4386 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 64.0648 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -57.4966 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 60.6115 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -118.5897 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -60.0413 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 120.7575 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -176.9548 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 3.844 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.7184 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.5645 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.8958 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.3871 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 2.998332 -0.225456 0.134485 2 1 0 3.031710 -1.313278 0.115039 3 1 0 3.923632 0.283231 0.391950 4 6 0 1.881201 0.445533 -0.148478 5 1 0 1.896418 1.536753 -0.114074 6 6 0 0.559484 -0.178202 -0.504352 7 1 0 0.243909 0.161758 -1.501448 8 1 0 0.668351 -1.269147 -0.563682 9 6 0 -0.559487 0.178207 0.504329 10 1 0 -0.243911 -0.161754 1.501425 11 1 0 -0.668352 1.269152 0.563659 12 6 0 -1.881205 -0.445527 0.148457 13 1 0 -1.896420 -1.536747 0.114042 14 6 0 -2.998339 0.225463 -0.134492 15 1 0 -3.031718 1.313285 -0.115037 16 1 0 -3.923640 -0.283224 -0.391956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086845 1.849607 0.000000 4 C 1.333520 2.118142 2.118946 0.000000 5 H 2.093174 3.076371 2.436591 1.091869 0.000000 6 C 2.521572 2.789971 3.511947 1.504203 2.209249 7 H 3.226927 3.544093 4.140058 2.142845 2.558555 8 H 2.646798 2.459283 3.730948 2.140918 3.095702 9 C 3.599695 3.908039 4.485757 2.540586 2.873941 10 H 3.519193 3.738684 4.335592 2.758093 3.174235 11 H 3.982790 4.534387 4.699771 2.772311 2.666267 12 C 4.884517 4.989072 5.855469 3.877867 4.274200 13 H 5.067396 4.933194 6.104307 4.274198 4.887132 14 C 6.019613 6.228280 6.942202 4.884520 5.067400 15 H 6.228281 6.611877 7.049464 4.989077 4.933200 16 H 6.942202 7.049464 7.906647 5.855472 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.099710 0.000000 8 H 1.097968 1.762682 0.000000 9 C 1.548083 2.160754 2.177858 0.000000 10 H 2.160753 3.059391 2.514598 1.099710 0.000000 11 H 2.177858 2.514599 3.082310 1.097968 1.762682 12 C 2.540588 2.758095 2.772314 1.504203 2.142844 13 H 2.873939 3.174230 2.666265 2.209249 2.558559 14 C 3.599701 3.519204 3.982797 2.521572 3.226923 15 H 3.908047 3.738700 4.534396 2.789972 3.544088 16 H 4.485763 4.335602 4.699778 3.511947 4.140055 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095703 1.091869 0.000000 14 C 2.646798 1.333520 2.093174 0.000000 15 H 2.459283 2.118142 3.076371 1.088508 0.000000 16 H 3.730947 2.118945 2.436591 1.086845 1.849608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999175 0.203163 0.150331 2 1 0 -3.036877 1.289381 0.209987 3 1 0 -3.922391 -0.326565 0.370090 4 6 0 -1.879453 -0.441041 -0.180574 5 1 0 -1.890328 -1.531928 -0.225561 6 6 0 -0.560304 0.212158 -0.490096 7 1 0 -0.243605 -0.053187 -1.509240 8 1 0 -0.673515 1.304089 -0.469995 9 6 0 0.560302 -0.212157 0.490089 10 1 0 0.243603 0.053189 1.509234 11 1 0 0.673512 -1.304087 0.469990 12 6 0 1.879452 0.441041 0.180569 13 1 0 1.890326 1.531928 0.225547 14 6 0 2.999178 -0.203165 -0.150322 15 1 0 3.036881 -1.289383 -0.209969 16 1 0 3.922394 0.326563 -0.370079 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2774296 1.3347702 1.3143453 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4861129954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710352 A.U. after 1 cycles Convg = 0.1566D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463155. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-14 1.35D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20151 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51945 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78460 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.368717 0.365378 0.684986 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365378 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684986 -0.035268 -0.024702 4.770390 0.367101 0.388362 5 H -0.047489 0.006120 -0.008201 0.367101 0.610144 -0.056899 6 C -0.032343 -0.012413 0.004904 0.388362 -0.056899 5.054533 7 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 8 H -0.006775 0.007093 0.000054 -0.037946 0.005400 0.367802 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032391 -0.037946 -0.041030 0.000502 -0.002065 0.003959 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597703 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054533 0.363104 0.367802 0.388362 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032392 11 H -0.004591 0.005350 0.367802 -0.035495 0.597703 -0.037947 12 C 0.000502 -0.002065 0.388362 -0.032392 -0.037947 4.770390 13 H -0.000168 0.004042 -0.056900 -0.001951 0.005400 0.367101 14 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684986 15 H 0.000066 0.000020 -0.012413 0.000154 0.007093 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056900 -0.032343 -0.012413 0.004904 10 H -0.001951 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006775 0.007093 0.000054 12 C 0.367101 0.684986 -0.035268 -0.024702 13 H 0.610144 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007051 0.368717 0.365378 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365378 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041878 5 H 0.123972 6 C -0.301884 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.149994 11 H 0.137768 12 C -0.041878 13 H 0.123971 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082094 6 C -0.014122 9 C -0.014121 12 C 0.082094 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106843 2 H 0.017947 3 H 0.013840 4 C 0.069917 5 H -0.013614 6 C 0.103726 7 H -0.043794 8 H -0.041179 9 C 0.103726 10 H -0.043794 11 H -0.041179 12 C 0.069917 13 H -0.013614 14 C -0.106843 15 H 0.017947 16 H 0.013840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 H 0.000000 3 H 0.000000 4 C 0.056303 5 H 0.000000 6 C 0.018752 7 H 0.000000 8 H 0.000000 9 C 0.018752 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 H 0.000000 14 C -0.075056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1568 XZ= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1568 XZ= -1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5352 YYYY= -100.4548 ZZZZ= -83.7466 XXXY= 8.2928 XXXZ= -27.3116 YYYX= -1.1986 YYYZ= 0.9524 ZZZX= 0.3392 ZZZY= 0.9000 XXYY= -187.1078 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2020 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114861129954D+02 E-N=-9.649388130672D+02 KE= 2.322231080033D+02 Exact polarizability: 93.187 -7.738 58.615 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.328 87.030 -17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4911 -0.0007 -0.0007 -0.0003 3.7480 13.0267 Low frequencies --- 74.2858 80.9952 121.4195 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.2858 80.9952 121.4128 Red. masses -- 2.7381 2.6590 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.22 0.04 0.18 0.02 -0.13 -0.01 -0.10 2 1 0.11 -0.03 0.44 0.18 0.19 -0.11 -0.23 -0.01 -0.27 3 1 0.07 -0.03 0.26 -0.02 0.32 0.11 -0.11 -0.06 -0.13 4 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13 5 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 0.06 0.02 0.29 6 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11 7 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 -0.19 0.25 0.02 8 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29 9 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11 10 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 0.19 -0.25 -0.02 11 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 12 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 13 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 -0.06 -0.02 -0.29 14 6 0.06 -0.02 0.22 0.04 0.18 0.02 0.13 0.01 0.10 15 1 0.11 -0.03 0.44 0.18 0.19 -0.11 0.23 0.01 0.27 16 1 0.07 -0.03 0.26 -0.02 0.32 0.11 0.11 0.06 0.13 4 5 6 A A A Frequencies -- 220.6669 348.8516 394.4860 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 0.08 0.05 -0.03 2 1 -0.17 -0.03 -0.27 0.11 0.01 -0.28 0.38 0.06 0.01 3 1 0.08 -0.12 0.26 0.21 -0.01 0.18 -0.08 0.30 -0.12 4 6 0.04 0.01 0.10 0.17 0.01 0.04 -0.02 -0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 -0.14 -0.10 6 6 -0.02 0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 0.07 7 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 -0.09 0.17 0.01 8 1 -0.03 0.04 -0.20 0.06 0.08 0.16 -0.23 -0.06 0.23 9 6 -0.02 0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 -0.07 10 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 0.09 -0.17 -0.01 11 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 0.23 0.06 -0.23 12 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 0.02 0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 0.14 0.10 14 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 -0.08 -0.05 0.03 15 1 -0.17 -0.03 -0.27 -0.11 -0.01 0.28 -0.38 -0.06 -0.01 16 1 0.08 -0.12 0.26 -0.21 0.01 -0.18 0.08 -0.30 0.12 7 8 9 A A A Frequencies -- 462.2736 625.6960 669.5177 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8985 0.0000 20.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 2 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 3 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 4 6 0.00 0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 5 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 0.01 0.00 0.21 6 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 7 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 8 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 9 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 10 1 0.06 -0.28 0.03 0.09 0.19 -0.05 0.18 0.13 0.05 11 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 12 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 14 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 16 1 0.00 -0.26 -0.11 0.05 0.05 0.49 0.13 -0.05 0.47 10 11 12 A A A Frequencies -- 788.3956 938.1624 938.4348 Red. masses -- 1.2171 1.9905 1.3476 Frc consts -- 0.4457 1.0322 0.6992 IR Inten -- 4.0248 12.8816 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 2 1 -0.10 0.01 0.05 0.32 -0.02 0.17 -0.03 0.01 -0.46 3 1 0.00 -0.06 -0.10 -0.24 0.32 0.31 -0.20 0.11 -0.46 4 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 5 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 6 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 7 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 8 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 9 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 10 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 -0.02 0.00 0.01 11 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.03 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.03 13 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 15 1 -0.10 0.01 0.05 0.32 -0.02 0.17 0.03 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.24 0.32 0.31 0.20 -0.11 0.46 13 14 15 A A A Frequencies -- 939.9564 941.3964 1002.2066 Red. masses -- 1.4290 1.4210 1.8521 Frc consts -- 0.7439 0.7420 1.0960 IR Inten -- 60.7792 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.12 0.06 0.05 0.02 0.06 -0.01 0.00 2 1 0.02 -0.02 0.47 -0.38 0.03 -0.06 -0.02 0.00 -0.24 3 1 0.23 -0.14 0.42 0.21 -0.31 -0.18 0.14 -0.08 0.15 4 6 0.03 0.02 0.03 0.02 0.02 -0.03 0.02 0.05 -0.06 5 1 -0.02 0.02 -0.01 -0.23 0.02 0.07 0.14 0.05 -0.21 6 6 -0.05 -0.02 0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 7 1 -0.07 -0.02 0.01 0.04 0.11 0.00 -0.38 -0.31 0.09 8 1 -0.06 -0.03 0.02 -0.19 -0.12 0.18 -0.03 0.04 -0.22 9 6 -0.05 -0.02 0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 10 1 -0.07 -0.02 0.01 -0.04 -0.11 0.00 0.38 0.31 -0.09 11 1 -0.06 -0.03 0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 12 6 0.03 0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.06 13 1 -0.02 0.02 -0.01 0.23 -0.02 -0.07 -0.14 -0.05 0.21 14 6 0.01 0.02 -0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 15 1 0.02 -0.02 0.47 0.38 -0.03 0.06 0.02 0.00 0.24 16 1 0.23 -0.14 0.42 -0.21 0.31 0.18 -0.14 0.08 -0.15 16 17 18 A A A Frequencies -- 1033.8625 1035.8376 1042.5855 Red. masses -- 2.5004 1.0877 1.3194 Frc consts -- 1.5746 0.6876 0.8450 IR Inten -- 0.0000 19.7101 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 3 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 4 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 5 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 6 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 7 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 8 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 9 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 10 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 11 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 12 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 14 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 15 1 -0.02 0.00 0.27 -0.02 0.01 -0.34 -0.10 0.02 -0.27 16 1 0.03 -0.09 -0.26 0.03 0.03 0.24 0.05 -0.02 0.18 19 20 21 A A A Frequencies -- 1068.1543 1203.2441 1250.6578 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9052 1.7885 1.3039 IR Inten -- 9.5892 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 2 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 3 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 4 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 5 1 0.40 0.07 0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 6 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 7 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 8 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 9 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 10 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 11 1 0.27 -0.01 0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 15 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 22 23 24 A A A Frequencies -- 1289.2040 1323.3442 1338.6759 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 2 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 3 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 4 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 0.53 -0.07 -0.13 6 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 0.01 -0.04 -0.02 7 1 0.44 0.03 0.11 -0.45 0.03 -0.20 -0.18 0.04 -0.10 8 1 0.45 0.05 0.14 0.35 0.01 0.15 0.23 -0.02 0.14 9 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 -0.01 0.04 0.02 10 1 0.44 0.03 0.11 0.45 -0.03 0.20 0.18 -0.04 0.10 11 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 -0.23 0.02 -0.14 12 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 -0.53 0.07 0.13 14 6 0.01 0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 15 1 -0.07 0.02 0.04 -0.14 0.03 0.04 0.25 -0.06 -0.07 16 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 -0.03 0.02 0.01 25 26 27 A A A Frequencies -- 1342.6164 1384.5563 1473.7683 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 2 1 0.30 -0.06 -0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 3 1 0.03 -0.06 -0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 4 6 -0.01 0.06 0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 5 1 -0.55 0.06 0.15 0.00 0.02 0.01 0.17 0.01 -0.06 6 6 -0.03 0.02 -0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 7 1 0.07 0.00 0.03 0.41 0.00 0.14 0.01 0.17 -0.05 8 1 0.21 0.05 0.03 0.45 0.02 0.21 -0.09 -0.01 -0.19 9 6 -0.03 0.02 -0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 10 1 0.07 0.00 0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 11 1 0.21 0.05 0.03 -0.45 -0.02 -0.21 0.09 0.01 0.19 12 6 -0.01 0.06 0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 13 1 -0.55 0.06 0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 14 6 0.03 -0.07 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 15 1 0.30 -0.06 -0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 16 1 0.03 -0.06 -0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 28 29 30 A A A Frequencies -- 1476.1865 1509.2506 1523.6889 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5103 0.0000 5.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 3 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 -0.04 0.08 0.02 4 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 6 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 7 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 8 1 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 9 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 10 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 11 1 0.08 0.02 0.11 0.20 0.01 -0.44 0.16 0.00 -0.46 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 14 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 16 1 -0.23 0.42 0.08 -0.07 0.12 0.03 -0.04 0.08 0.02 31 32 33 A A A Frequencies -- 1731.0694 1734.3113 3021.8605 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8611 7.9787 5.7129 IR Inten -- 0.0000 18.1310 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 2 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 3 1 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 4 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 5 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 6 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 7 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 8 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 9 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 10 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 11 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 14 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 15 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.4651 3060.2556 3080.2158 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5907 0.0000 35.8019 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 7 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 8 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 9 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 10 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.35 11 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3135.8300 3136.9205 3155.4707 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1502 14.7144 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 3 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.67 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 16 1 0.14 0.09 -0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 40 41 42 A A A Frequencies -- 3155.7283 3233.8807 3233.9080 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8737 IR Inten -- 0.0000 0.0002 45.4726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 2 1 0.01 -0.55 -0.03 -0.02 0.43 0.02 0.02 -0.42 -0.02 3 1 0.34 0.21 -0.08 0.47 0.27 -0.11 -0.47 -0.27 0.11 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 -0.01 0.55 0.03 0.02 -0.42 -0.02 0.02 -0.43 -0.02 16 1 -0.34 -0.21 0.08 -0.47 -0.27 0.11 -0.47 -0.27 0.11 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.873841352.098821373.11037 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01143 Z 0.00550 0.01141 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27743 1.33477 1.31435 Zero-point vibrational energy 374151.7 (Joules/Mol) 89.42441 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.53 174.69 317.49 501.92 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.80 1350.20 1352.39 1354.46 1441.95 1487.50 1490.34 1500.05 1536.83 1731.20 1799.42 1854.87 1903.99 1926.05 1931.72 1992.07 2120.42 2123.90 2171.47 2192.25 2490.62 2495.28 4347.78 4361.60 4403.02 4431.74 4511.75 4513.32 4540.01 4540.38 4652.83 4652.87 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942849D-51 -51.025558 -117.490689 Total V=0 0.333360D+15 14.522913 33.440243 Vib (Bot) 0.198622D-63 -63.701973 -146.679213 Vib (Bot) 1 0.277468D+01 0.443213 1.020536 Vib (Bot) 2 0.254227D+01 0.405222 0.933058 Vib (Bot) 3 0.168261D+01 0.225983 0.520346 Vib (Bot) 4 0.896140D+00 -0.047624 -0.109659 Vib (Bot) 5 0.529271D+00 -0.276322 -0.636255 Vib (Bot) 6 0.453635D+00 -0.343293 -0.790462 Vib (Bot) 7 0.367245D+00 -0.435044 -1.001725 Vib (V=0) 0.702260D+02 1.846498 4.251718 Vib (V=0) 1 0.331937D+01 0.521056 1.199776 Vib (V=0) 2 0.309097D+01 0.490095 1.128486 Vib (V=0) 3 0.225533D+01 0.353210 0.813295 Vib (V=0) 4 0.152619D+01 0.183609 0.422775 Vib (V=0) 5 0.122810D+01 0.089233 0.205467 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162412D+06 5.210618 11.997891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015913 0.000013792 0.000005474 2 1 0.000002626 -0.000005607 -0.000005295 3 1 0.000010285 -0.000007675 -0.000009860 4 6 0.000025964 -0.000006164 0.000028388 5 1 -0.000009424 0.000001258 -0.000017537 6 6 -0.000018136 -0.000017221 -0.000037348 7 1 -0.000008568 -0.000003609 0.000002441 8 1 0.000001079 0.000004313 0.000009316 9 6 0.000018201 0.000017325 0.000037480 10 1 0.000008578 0.000003605 -0.000002469 11 1 -0.000001106 -0.000004358 -0.000009299 12 6 -0.000026081 0.000006091 -0.000028557 13 1 0.000009458 -0.000001238 0.000017626 14 6 0.000015985 -0.000013809 -0.000005565 15 1 -0.000002639 0.000005604 0.000005342 16 1 -0.000010307 0.000007695 0.000009864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037480 RMS 0.000014371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016765 RMS 0.000006927 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 --- 0.00230 0.00235 0.00282 0.01867 0.01877 Eigenvalues --- 0.03146 0.03169 0.03844 0.03907 0.03984 Eigenvalues --- 0.04387 0.04519 0.04523 0.07903 0.07985 Eigenvalues --- 0.10103 0.10846 0.10910 0.11365 0.11497 Eigenvalues --- 0.12494 0.13286 0.14133 0.15505 0.16975 Eigenvalues --- 0.17205 0.20678 0.26674 0.30596 0.31579 Eigenvalues --- 0.32729 0.32864 0.33622 0.33967 0.34971 Eigenvalues --- 0.34988 0.35863 0.35871 0.36364 0.36371 Eigenvalues --- 0.64222 0.64251 Angle between quadratic step and forces= 52.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010610 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R2 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00000 -0.00002 -0.00002 2.51997 R4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R5 2.84253 0.00002 0.00000 0.00007 0.00007 2.84261 R6 2.07815 0.00000 0.00000 -0.00002 -0.00002 2.07813 R7 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R8 2.92545 0.00000 0.00000 0.00003 0.00003 2.92549 R9 2.07815 0.00000 0.00000 -0.00002 -0.00002 2.07813 R10 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R11 2.84253 0.00002 0.00000 0.00007 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R13 2.51999 0.00000 0.00000 -0.00002 -0.00002 2.51997 R14 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 A1 2.03294 -0.00001 0.00000 -0.00007 -0.00007 2.03287 A2 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A3 2.12701 0.00001 0.00000 0.00011 0.00011 2.12713 A4 2.07660 0.00001 0.00000 0.00012 0.00012 2.07672 A5 2.18665 0.00000 0.00000 -0.00002 -0.00002 2.18663 A6 2.01985 -0.00001 0.00000 -0.00010 -0.00010 2.01975 A7 1.91609 0.00001 0.00000 0.00008 0.00008 1.91617 A8 1.91524 0.00000 0.00000 -0.00002 -0.00002 1.91521 A9 1.96655 -0.00001 0.00000 -0.00010 -0.00010 1.96644 A10 1.86149 0.00000 0.00000 0.00009 0.00009 1.86158 A11 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A12 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A13 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A14 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A15 1.96655 -0.00002 0.00000 -0.00011 -0.00011 1.96644 A16 1.86149 0.00000 0.00000 0.00009 0.00009 1.86158 A17 1.91609 0.00001 0.00000 0.00008 0.00008 1.91617 A18 1.91524 0.00000 0.00000 -0.00002 -0.00002 1.91521 A19 2.01985 -0.00001 0.00000 -0.00010 -0.00010 2.01975 A20 2.18665 0.00000 0.00000 -0.00002 -0.00002 2.18663 A21 2.07660 0.00001 0.00000 0.00012 0.00012 2.07672 A22 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A23 2.12701 0.00001 0.00000 0.00012 0.00012 2.12713 A24 2.03294 -0.00001 0.00000 -0.00007 -0.00007 2.03287 D1 3.13978 0.00001 0.00000 0.00024 0.00024 3.14001 D2 0.01254 0.00000 0.00000 0.00006 0.00006 0.01260 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00675 D4 -3.13399 -0.00001 0.00000 -0.00018 -0.00018 -3.13417 D5 -2.10763 0.00000 0.00000 -0.00014 -0.00014 -2.10777 D6 -0.06710 0.00001 0.00000 0.00000 0.00000 -0.06711 D7 2.06977 0.00000 0.00000 -0.00011 -0.00011 2.06966 D8 1.04791 -0.00001 0.00000 -0.00032 -0.00032 1.04759 D9 3.08843 0.00000 0.00000 -0.00018 -0.00018 3.08825 D10 -1.05788 0.00000 0.00000 -0.00029 -0.00029 -1.05817 D11 -1.01995 0.00000 0.00000 0.00002 0.00002 -1.01992 D12 1.00350 0.00001 0.00000 0.00011 0.00011 1.00362 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11814 0.00000 0.00000 0.00009 0.00009 -1.11805 D16 1.01995 0.00000 0.00000 -0.00002 -0.00002 1.01992 D17 1.11814 0.00000 0.00000 -0.00009 -0.00009 1.11805 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00350 -0.00001 0.00000 -0.00011 -0.00011 -1.00362 D20 1.05787 0.00000 0.00000 0.00030 0.00030 1.05817 D21 -2.06978 0.00000 0.00000 0.00012 0.00012 -2.06966 D22 -1.04792 0.00001 0.00000 0.00033 0.00033 -1.04759 D23 2.10762 0.00000 0.00000 0.00016 0.00016 2.10777 D24 -3.08844 0.00000 0.00000 0.00019 0.00019 -3.08825 D25 0.06709 -0.00001 0.00000 0.00001 0.00001 0.06711 D26 -0.01254 0.00000 0.00000 -0.00006 -0.00006 -0.01260 D27 3.13399 0.00001 0.00000 0.00018 0.00018 3.13417 D28 -3.13977 -0.00001 0.00000 -0.00024 -0.00024 -3.14001 D29 0.00676 0.00000 0.00000 0.00000 0.00000 0.00675 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.668193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4791 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8688 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9805 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.729 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7839 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.735 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6557 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6108 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1905 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6108 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6751 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6556 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7838 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.735 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.729 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9804 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8688 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4791 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8959 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7185 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3871 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5644 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7582 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8446 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.589 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0407 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9542 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6121 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4386 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4965 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0649 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4386 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0648 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0001 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4966 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6115 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5897 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0413 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7575 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9548 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.844 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7184 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5645 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8958 -DE/DX = 0.0 ! ! 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I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 4 minutes 8.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 18:26:54 2012.