Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\ANTI 2 631 T.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.30719 -1.26266 -3.3211 C -5.41373 -1.85517 -2.49212 H -7.26423 -0.96167 -2.9491 C -1.4464 -1.41345 -1.60948 C -0.71066 -1.07943 -0.52151 C -3.50092 -1.6842 -3.12652 C -2.63039 -0.86069 -2.15925 H -3.1832 -2.70582 -3.11053 H -3.39909 -1.29449 -4.11781 H -2.94811 0.16093 -2.17524 H -2.73222 -1.2504 -1.16796 H -6.05559 -1.09582 -4.34763 H -5.86439 -2.01016 -1.53411 H -1.01374 -2.00984 -2.38538 H 0.33461 -0.87529 -0.62464 H -1.17503 -1.01984 0.44063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(2,6) 2.0225 estimate D2E/DX2 ! ! R5 R(2,13) 1.07 estimate D2E/DX2 ! ! R6 R(4,5) 1.3552 estimate D2E/DX2 ! ! R7 R(4,7) 1.4176 estimate D2E/DX2 ! ! R8 R(4,14) 1.07 estimate D2E/DX2 ! ! R9 R(5,15) 1.07 estimate D2E/DX2 ! ! R10 R(5,16) 1.07 estimate D2E/DX2 ! ! R11 R(6,7) 1.54 estimate D2E/DX2 ! ! R12 R(6,8) 1.07 estimate D2E/DX2 ! ! R13 R(6,9) 1.07 estimate D2E/DX2 ! ! R14 R(7,10) 1.07 estimate D2E/DX2 ! ! R15 R(7,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9999 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9999 estimate D2E/DX2 ! ! A3 A(3,1,12) 120.0002 estimate D2E/DX2 ! ! A4 A(1,2,6) 113.247 estimate D2E/DX2 ! ! A5 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A6 A(6,2,13) 133.7424 estimate D2E/DX2 ! ! A7 A(5,4,7) 131.9642 estimate D2E/DX2 ! ! A8 A(5,4,14) 120.0 estimate D2E/DX2 ! ! A9 A(7,4,14) 105.8928 estimate D2E/DX2 ! ! A10 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,16) 120.0 estimate D2E/DX2 ! ! A12 A(15,5,16) 120.0 estimate D2E/DX2 ! ! A13 A(2,6,7) 112.5076 estimate D2E/DX2 ! ! A14 A(2,6,8) 101.2699 estimate D2E/DX2 ! ! A15 A(2,6,9) 114.2921 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(4,7,6) 120.4769 estimate D2E/DX2 ! ! A20 A(4,7,10) 128.762 estimate D2E/DX2 ! ! A21 A(4,7,11) 65.0504 estimate D2E/DX2 ! ! A22 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A23 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A24 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -157.2561 estimate D2E/DX2 ! ! D2 D(3,1,2,13) 4.5559 estimate D2E/DX2 ! ! D3 D(12,1,2,6) 22.7439 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -175.4441 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 115.9921 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -127.2331 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -9.6622 estimate D2E/DX2 ! ! D8 D(13,2,6,7) -39.97 estimate D2E/DX2 ! ! D9 D(13,2,6,8) 76.8048 estimate D2E/DX2 ! ! D10 D(13,2,6,9) -165.6243 estimate D2E/DX2 ! ! D11 D(7,4,5,15) -125.0478 estimate D2E/DX2 ! ! D12 D(7,4,5,16) 54.9522 estimate D2E/DX2 ! ! D13 D(14,4,5,15) 35.7643 estimate D2E/DX2 ! ! D14 D(14,4,5,16) -144.2357 estimate D2E/DX2 ! ! D15 D(5,4,7,6) -160.4264 estimate D2E/DX2 ! ! D16 D(5,4,7,10) 33.9821 estimate D2E/DX2 ! ! D17 D(5,4,7,11) -61.6379 estimate D2E/DX2 ! ! D18 D(14,4,7,6) 36.7879 estimate D2E/DX2 ! ! D19 D(14,4,7,10) -128.8035 estimate D2E/DX2 ! ! D20 D(14,4,7,11) 135.5764 estimate D2E/DX2 ! ! D21 D(2,6,7,4) 123.6461 estimate D2E/DX2 ! ! D22 D(2,6,7,10) -68.2302 estimate D2E/DX2 ! ! D23 D(2,6,7,11) 51.7698 estimate D2E/DX2 ! ! D24 D(8,6,7,4) 11.8763 estimate D2E/DX2 ! ! D25 D(8,6,7,10) 180.0 estimate D2E/DX2 ! ! D26 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D27 D(9,6,7,4) -108.1237 estimate D2E/DX2 ! ! D28 D(9,6,7,10) 60.0 estimate D2E/DX2 ! ! D29 D(9,6,7,11) 180.0 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 -6.307193 -1.262657 -3.321104 2 6 0 -5.413727 -1.855173 -2.492123 3 1 0 -7.264229 -0.961671 -2.949096 4 6 0 -1.446403 -1.413455 -1.609480 5 6 0 -0.710662 -1.079428 -0.521510 6 6 0 -3.500920 -1.684204 -3.126521 7 6 0 -2.630394 -0.860690 -2.159252 8 1 0 -3.183201 -2.705820 -3.110532 9 1 0 -3.399092 -1.294492 -4.117811 10 1 0 -2.948113 0.160926 -2.175241 11 1 0 -2.732222 -1.250403 -1.167962 12 1 0 -6.055592 -1.095822 -4.347634 13 1 0 -5.864386 -2.010155 -1.534111 14 1 0 -1.013736 -2.009844 -2.385378 15 1 0 0.334609 -0.875287 -0.624643 16 1 0 -1.175026 -1.019838 0.440630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105119 0.000000 4 C 5.155548 4.088255 5.987134 0.000000 5 C 6.260389 5.157899 6.989727 1.355200 0.000000 6 C 2.844421 2.022504 3.836147 2.568221 3.864890 7 C 3.876897 2.974347 4.701753 1.417615 2.532867 8 H 3.447664 2.466025 4.441048 2.634356 3.932129 9 H 3.015428 2.648769 4.051660 3.181017 4.495252 10 H 3.824004 3.200675 4.526360 2.248086 3.046226 11 H 4.173319 3.051167 4.878001 1.369253 2.129281 12 H 1.070000 2.105119 1.853297 5.370568 6.573262 13 H 1.987002 1.070000 2.249680 4.458734 5.334088 14 H 5.427206 4.404003 6.362791 1.070000 2.105120 15 H 7.178753 6.122991 7.946879 2.105120 1.070000 16 H 6.367790 5.221629 6.969363 2.105120 1.070000 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 3.024610 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 3.024610 1.747303 12 H 2.891999 4.071398 3.517548 2.673814 3.994387 13 H 2.868447 3.488664 3.187132 3.642163 3.691787 14 H 2.615611 1.996315 2.390985 3.033641 2.915170 15 H 4.650271 3.338634 4.680329 5.130153 3.775494 16 H 4.309957 2.983758 4.414301 5.079497 3.373547 11 12 13 14 15 11 H 0.000000 12 H 4.602064 0.000000 13 H 3.243724 2.964536 0.000000 14 H 2.238761 5.486912 4.924781 0.000000 15 H 3.137094 7.398916 6.367307 2.491072 0.000000 16 H 2.250686 6.837629 5.183670 2.998742 1.853294 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 -3.162465 -0.182567 0.251044 2 6 0 -2.050978 -0.503482 -0.454773 3 1 0 -3.875330 -0.940580 0.500326 4 6 0 1.961102 0.222484 -0.154748 5 6 0 3.084905 -0.514194 0.021151 6 6 0 -0.537511 0.814367 -0.203350 7 6 0 0.691116 0.178946 0.473640 8 1 0 -0.300190 1.056366 -1.218246 9 1 0 -0.812477 1.705680 0.320916 10 1 0 0.453795 -0.063053 1.488537 11 1 0 0.966082 -0.712367 -0.050625 12 1 0 -3.327173 0.828823 0.559039 13 1 0 -2.095132 -1.533613 -0.740749 14 1 0 2.016303 1.175456 -0.638170 15 1 0 4.014630 -0.029247 0.234080 16 1 0 3.042481 -1.580785 -0.052896 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5972721 1.2193434 1.1743742 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.6495680765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.389487008 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0090 ********************************************************************** 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 -- -10.21745 -10.21204 -10.19866 -10.18689 -10.17201 Alpha occ. eigenvalues -- -10.17143 -0.85363 -0.74714 -0.72057 -0.64882 Alpha occ. eigenvalues -- -0.56006 -0.55058 -0.49969 -0.45791 -0.44037 Alpha occ. eigenvalues -- -0.41435 -0.40357 -0.37778 -0.37185 -0.32925 Alpha occ. eigenvalues -- -0.29561 -0.24600 -0.18667 Alpha virt. eigenvalues -- -0.02695 -0.00005 0.04238 0.11148 0.12374 Alpha virt. eigenvalues -- 0.13481 0.13768 0.16403 0.16989 0.18016 Alpha virt. eigenvalues -- 0.19909 0.22263 0.23812 0.25696 0.31582 Alpha virt. eigenvalues -- 0.33834 0.34567 0.46248 0.50463 0.51947 Alpha virt. eigenvalues -- 0.53593 0.54418 0.58966 0.59944 0.61636 Alpha virt. eigenvalues -- 0.64195 0.64606 0.66925 0.67878 0.69474 Alpha virt. eigenvalues -- 0.72064 0.74729 0.82093 0.86260 0.87066 Alpha virt. eigenvalues -- 0.87966 0.89156 0.89881 0.91062 0.91485 Alpha virt. eigenvalues -- 0.92197 0.95028 0.97521 0.99673 1.01285 Alpha virt. eigenvalues -- 1.07743 1.08621 1.15723 1.19574 1.25480 Alpha virt. eigenvalues -- 1.42254 1.49732 1.53556 1.59567 1.62777 Alpha virt. eigenvalues -- 1.67039 1.71097 1.74571 1.83774 1.85144 Alpha virt. eigenvalues -- 1.93407 1.95177 1.95559 1.97352 2.06734 Alpha virt. eigenvalues -- 2.11948 2.13080 2.15245 2.19218 2.25128 Alpha virt. eigenvalues -- 2.33320 2.37017 2.37495 2.38971 2.46103 Alpha virt. eigenvalues -- 2.57317 2.58693 2.65202 2.72297 2.77811 Alpha virt. eigenvalues -- 2.94579 4.07697 4.14025 4.19906 4.26816 Alpha virt. eigenvalues -- 4.34870 4.46240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010213 0.656225 0.367567 0.000021 0.000000 -0.018622 2 C 0.656225 4.967599 -0.036903 0.002400 -0.000071 0.292271 3 H 0.367567 -0.036903 0.581739 0.000002 0.000000 0.003311 4 C 0.000021 0.002400 0.000002 5.145092 0.573481 -0.029381 5 C 0.000000 -0.000071 0.000000 0.573481 5.189786 0.006889 6 C -0.018622 0.292271 0.003311 -0.029381 0.006889 5.081104 7 C -0.000702 -0.016595 -0.000044 0.344469 -0.048191 0.357997 8 H 0.000569 -0.021614 -0.000087 -0.003127 0.000351 0.364936 9 H -0.001827 -0.013536 -0.000029 -0.001510 -0.000234 0.367346 10 H 0.000751 0.001390 -0.000015 -0.033947 -0.008893 -0.050255 11 H 0.000003 -0.007437 -0.000018 -0.133167 -0.011803 -0.028389 12 H 0.376095 -0.039360 -0.043806 -0.000007 0.000000 -0.010159 13 H -0.061903 0.354967 -0.011575 -0.000144 0.000005 -0.019578 14 H 0.000002 -0.000324 0.000000 0.324805 -0.055691 -0.008650 15 H 0.000000 0.000000 0.000000 -0.017527 0.368175 -0.000171 16 H 0.000000 -0.000006 0.000000 -0.060081 0.375921 0.000079 7 8 9 10 11 12 1 C -0.000702 0.000569 -0.001827 0.000751 0.000003 0.376095 2 C -0.016595 -0.021614 -0.013536 0.001390 -0.007437 -0.039360 3 H -0.000044 -0.000087 -0.000029 -0.000015 -0.000018 -0.043806 4 C 0.344469 -0.003127 -0.001510 -0.033947 -0.133167 -0.000007 5 C -0.048191 0.000351 -0.000234 -0.008893 -0.011803 0.000000 6 C 0.357997 0.364936 0.367346 -0.050255 -0.028389 -0.010159 7 C 5.128601 -0.047926 -0.037560 0.388750 0.296348 -0.000016 8 H -0.047926 0.577099 -0.037074 0.005237 -0.000491 0.000431 9 H -0.037560 -0.037074 0.553995 -0.002840 0.004588 0.002920 10 H 0.388750 0.005237 -0.002840 0.525006 -0.011495 0.000038 11 H 0.296348 -0.000491 0.004588 -0.011495 0.634411 0.000042 12 H -0.000016 0.000431 0.002920 0.000038 0.000042 0.566686 13 H 0.000251 0.000775 0.000747 0.000010 0.001551 0.007099 14 H -0.087701 0.004524 0.002472 0.002912 0.029997 0.000002 15 H 0.004177 0.000003 0.000007 0.000115 0.000066 0.000000 16 H -0.001818 0.000008 0.000001 0.000105 0.009334 0.000000 13 14 15 16 1 C -0.061903 0.000002 0.000000 0.000000 2 C 0.354967 -0.000324 0.000000 -0.000006 3 H -0.011575 0.000000 0.000000 0.000000 4 C -0.000144 0.324805 -0.017527 -0.060081 5 C 0.000005 -0.055691 0.368175 0.375921 6 C -0.019578 -0.008650 -0.000171 0.000079 7 C 0.000251 -0.087701 0.004177 -0.001818 8 H 0.000775 0.004524 0.000003 0.000008 9 H 0.000747 0.002472 0.000007 0.000001 10 H 0.000010 0.002912 0.000115 0.000105 11 H 0.001551 0.029997 0.000066 0.009334 12 H 0.007099 0.000002 0.000000 0.000000 13 H 0.593706 0.000014 0.000000 0.000002 14 H 0.000014 0.664162 -0.005828 0.007230 15 H 0.000000 -0.005828 0.528616 -0.035980 16 H 0.000002 0.007230 -0.035980 0.560831 Mulliken charges: 1 1 C -0.328392 2 C -0.139005 3 H 0.139858 4 C -0.111378 5 C -0.389727 6 C -0.308729 7 C -0.280041 8 H 0.156385 9 H 0.162534 10 H 0.183131 11 H 0.216460 12 H 0.140035 13 H 0.134074 14 H 0.122073 15 H 0.158347 16 H 0.144373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048499 2 C -0.004931 4 C 0.010696 5 C -0.087007 6 C 0.010190 7 C 0.119551 Electronic spatial extent (au): = 1017.4749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1467 Y= 0.0555 Z= 0.3153 Tot= 0.3521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3605 YY= -35.9984 ZZ= -40.0499 XY= 0.5989 XZ= -1.1103 YZ= 0.6873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5576 YY= 2.8045 ZZ= -1.2470 XY= 0.5989 XZ= -1.1103 YZ= 0.6873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6457 YYY= -0.7384 ZZZ= 2.0671 XYY= -3.0893 XXY= -2.8298 XXZ= 8.2519 XZZ= -0.7241 YZZ= 1.0239 YYZ= -0.9244 XYZ= -1.4059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1177.2543 YYYY= -125.1950 ZZZZ= -80.9928 XXXY= 20.7817 XXXZ= -6.8871 YYYX= -0.8829 YYYZ= 3.8115 ZZZX= -0.9246 ZZZY= -0.5851 XXYY= -206.5838 XXZZ= -233.4175 YYZZ= -35.8859 XXYZ= 3.3759 YYXZ= -2.1427 ZZXY= 1.7491 N-N= 2.046495680765D+02 E-N=-9.507823657894D+02 KE= 2.322951781446D+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 0.033661023 -0.019511334 0.014180039 2 6 0.030811988 0.044768138 -0.065269449 3 1 -0.016910134 -0.003017701 -0.001652756 4 6 0.099456137 0.009575478 -0.060236243 5 6 -0.017460355 -0.004859869 0.003776964 6 6 -0.033856554 -0.013627720 0.060132824 7 6 -0.081599564 -0.011753855 -0.012103081 8 1 0.004090940 -0.015694803 -0.003084721 9 1 -0.018622085 0.006788836 -0.015368124 10 1 0.013930817 0.017042008 0.008224179 11 1 -0.075871506 -0.004118476 0.052323530 12 1 -0.000869387 0.011021726 -0.011773019 13 1 0.022316355 -0.009436038 0.026134354 14 1 0.031432115 -0.011618220 -0.012092719 15 1 0.016145290 -0.023887270 0.006038705 16 1 -0.006655080 0.028329100 0.010769515 ------------------------------------------------------------------- Cartesian Forces: Max 0.099456137 RMS 0.032167311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.083553261 RMS 0.023020657 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 0.00237 0.01149 0.01856 0.02323 Eigenvalues --- 0.02349 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.03844 0.05432 0.05987 0.08457 0.09186 Eigenvalues --- 0.09437 0.12770 0.15092 0.15673 0.15703 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21239 Eigenvalues --- 0.22019 0.22020 0.22131 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42822 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.30621019D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.06372535 RMS(Int)= 0.00189775 Iteration 2 RMS(Cart)= 0.00203229 RMS(Int)= 0.00047427 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00047425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01596 0.00000 -0.01248 -0.01248 2.54848 R2 2.02201 0.01370 0.00000 0.01427 0.01427 2.03627 R3 2.02201 0.01281 0.00000 0.01334 0.01334 2.03534 R4 3.82198 -0.07932 0.00000 -0.19303 -0.19303 3.62895 R5 2.02201 0.01537 0.00000 0.01600 0.01600 2.03801 R6 2.56096 0.01210 0.00000 0.00946 0.00946 2.57041 R7 2.67890 0.08355 0.00000 0.07830 0.07830 2.75720 R8 2.02201 0.02795 0.00000 0.02911 0.02911 2.05112 R9 2.02201 0.01063 0.00000 0.01107 0.01107 2.03308 R10 2.02201 0.01415 0.00000 0.01473 0.01473 2.03674 R11 2.91018 -0.01442 0.00000 -0.01816 -0.01816 2.89202 R12 2.02201 0.01615 0.00000 0.01682 0.01682 2.03883 R13 2.02201 0.01494 0.00000 0.01556 0.01556 2.03756 R14 2.02201 0.01201 0.00000 0.01251 0.01251 2.03452 R15 2.02201 0.05720 0.00000 0.05956 0.05956 2.08156 A1 2.09439 0.00139 0.00000 0.00251 0.00250 2.09689 A2 2.09439 0.00653 0.00000 0.01177 0.01176 2.10615 A3 2.09440 -0.00792 0.00000 -0.01427 -0.01428 2.08012 A4 1.97653 0.00991 0.00000 0.01617 0.01625 1.99278 A5 1.91063 0.02410 0.00000 0.04795 0.04817 1.95881 A6 2.33425 -0.03323 0.00000 -0.05948 -0.05969 2.27456 A7 2.30321 -0.02383 0.00000 -0.03435 -0.03440 2.26881 A8 2.09440 -0.01182 0.00000 -0.02384 -0.02396 2.07043 A9 1.84818 0.03724 0.00000 0.06521 0.06520 1.91337 A10 2.09440 -0.00009 0.00000 -0.00017 -0.00017 2.09422 A11 2.09440 0.00581 0.00000 0.01048 0.01048 2.10487 A12 2.09440 -0.00572 0.00000 -0.01031 -0.01031 2.08409 A13 1.96363 -0.00344 0.00000 -0.00623 -0.00624 1.95739 A14 1.76749 0.00442 0.00000 0.00964 0.00969 1.77718 A15 1.99477 -0.01515 0.00000 -0.03659 -0.03649 1.95828 A16 1.91063 0.00270 0.00000 0.01020 0.01009 1.92072 A17 1.91063 0.01177 0.00000 0.02179 0.02150 1.93213 A18 1.91063 -0.00046 0.00000 0.00176 0.00153 1.91216 A19 2.10272 -0.01203 0.00000 -0.01230 -0.01270 2.09002 A20 2.24732 -0.01479 0.00000 -0.03189 -0.03254 2.21478 A21 1.13534 0.05402 0.00000 0.13421 0.13553 1.27087 A22 1.91063 0.02268 0.00000 0.03054 0.02953 1.94016 A23 1.91063 -0.02986 0.00000 -0.05495 -0.05565 1.85499 A24 1.91063 -0.01755 0.00000 -0.03854 -0.03719 1.87344 D1 -2.74464 -0.00550 0.00000 -0.02651 -0.02704 -2.77167 D2 0.07952 -0.01101 0.00000 -0.02839 -0.02787 0.05165 D3 0.39696 -0.00317 0.00000 -0.01875 -0.01927 0.37768 D4 -3.06208 -0.00867 0.00000 -0.02063 -0.02010 -3.08218 D5 2.02444 0.00382 0.00000 0.00734 0.00717 2.03162 D6 -2.22064 0.00798 0.00000 0.02197 0.02169 -2.19895 D7 -0.16864 0.00317 0.00000 0.01312 0.01270 -0.15593 D8 -0.69761 -0.00669 0.00000 -0.02306 -0.02265 -0.72026 D9 1.34050 -0.00253 0.00000 -0.00843 -0.00813 1.33236 D10 -2.89069 -0.00735 0.00000 -0.01728 -0.01712 -2.90781 D11 -2.18250 -0.03084 0.00000 -0.10081 -0.10061 -2.28310 D12 0.95910 -0.03057 0.00000 -0.09990 -0.09970 0.85939 D13 0.62420 -0.01702 0.00000 -0.05839 -0.05859 0.56562 D14 -2.51739 -0.01674 0.00000 -0.05748 -0.05768 -2.57507 D15 -2.79997 -0.00441 0.00000 -0.02106 -0.02062 -2.82059 D16 0.59310 0.01532 0.00000 0.04968 0.04850 0.64160 D17 -1.07578 -0.00802 0.00000 -0.01320 -0.01201 -1.08780 D18 0.64207 -0.01132 0.00000 -0.04881 -0.04866 0.59341 D19 -2.24805 0.00841 0.00000 0.02193 0.02045 -2.22760 D20 2.36625 -0.01492 0.00000 -0.04096 -0.04006 2.32619 D21 2.15803 0.02819 0.00000 0.08064 0.08094 2.23897 D22 -1.19084 0.00786 0.00000 0.01508 0.01458 -1.17626 D23 0.90355 -0.01803 0.00000 -0.04706 -0.04668 0.85687 D24 0.20728 0.02312 0.00000 0.06636 0.06668 0.27396 D25 -3.14159 0.00279 0.00000 0.00081 0.00033 -3.14127 D26 -1.04720 -0.02310 0.00000 -0.06133 -0.06094 -1.10814 D27 -1.88711 0.01482 0.00000 0.04462 0.04472 -1.84239 D28 1.04720 -0.00551 0.00000 -0.02094 -0.02163 1.02557 D29 3.14159 -0.03140 0.00000 -0.08308 -0.08290 3.05869 Item Value Threshold Converged? Maximum Force 0.083553 0.000450 NO RMS Force 0.023021 0.000300 NO Maximum Displacement 0.291394 0.001800 NO RMS Displacement 0.064049 0.001200 NO Predicted change in Energy=-6.052508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.258953 -1.255244 -3.341778 2 6 0 -5.365345 -1.836231 -2.515563 3 1 0 -7.232295 -0.974255 -2.974677 4 6 0 -1.431498 -1.423596 -1.629250 5 6 0 -0.689480 -1.069321 -0.545712 6 6 0 -3.542010 -1.688333 -3.099807 7 6 0 -2.688281 -0.873263 -2.125690 8 1 0 -3.224450 -2.719436 -3.096466 9 1 0 -3.465344 -1.290264 -4.098929 10 1 0 -2.990646 0.159965 -2.114580 11 1 0 -2.886421 -1.284119 -1.123055 12 1 0 -6.014417 -1.072608 -4.374686 13 1 0 -5.771004 -2.007228 -1.531036 14 1 0 -0.967363 -2.027716 -2.402373 15 1 0 0.368083 -0.901378 -0.649770 16 1 0 -1.150864 -0.954985 0.421603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 H 1.077550 2.106963 0.000000 4 C 5.124980 4.053513 5.971711 0.000000 5 C 6.234707 5.131488 6.979780 1.360204 0.000000 6 C 2.761865 1.920355 3.760821 2.585901 3.878595 7 C 3.791368 2.871580 4.623747 1.459049 2.555382 8 H 3.378201 2.387662 4.373021 2.654544 3.956677 9 H 2.894608 2.532811 3.943821 3.202128 4.514376 10 H 3.767049 3.128063 4.474127 2.274677 3.044315 11 H 4.037021 2.896371 4.734041 1.546767 2.281669 12 H 1.077058 2.112050 1.858206 5.353855 6.558659 13 H 2.020485 1.078468 2.299239 4.379679 5.260458 14 H 5.429559 4.403603 6.378612 1.085404 2.107826 15 H 7.161685 6.101420 7.948349 2.114375 1.075859 16 H 6.351832 5.212042 6.965551 2.122345 1.077797 6 7 8 9 10 6 C 0.000000 7 C 1.530390 0.000000 8 H 1.078901 2.153656 0.000000 9 H 1.078231 2.161340 1.762242 0.000000 10 H 2.165844 1.076619 3.051182 2.503227 0.000000 11 H 2.121493 1.101517 2.463483 3.031669 1.754811 12 H 2.849076 4.020062 3.482786 2.573166 3.971210 13 H 2.744294 3.338063 3.072905 3.524795 3.573183 14 H 2.688940 2.090664 2.460626 3.108384 2.993735 15 H 4.680898 3.394185 4.711470 5.171373 3.814863 16 H 4.319225 2.976413 4.448579 5.089641 3.325679 11 12 13 14 15 11 H 0.000000 12 H 4.516880 0.000000 13 H 3.001692 3.003183 0.000000 14 H 2.423299 5.502272 4.882071 0.000000 15 H 3.310934 7.391930 6.299835 2.474605 0.000000 16 H 2.346584 6.831718 5.125008 3.026428 1.859547 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 -3.128042 -0.176181 0.244278 2 6 0 -2.013697 -0.457727 -0.461187 3 1 0 -3.855896 -0.947114 0.436643 4 6 0 1.963331 0.260169 -0.146799 5 6 0 3.095348 -0.475749 0.017876 6 6 0 -0.570277 0.776678 -0.177380 7 6 0 0.646653 0.104287 0.462204 8 1 0 -0.337469 1.080328 -1.186154 9 1 0 -0.876390 1.636427 0.396823 10 1 0 0.433642 -0.206592 1.470712 11 1 0 0.842291 -0.805373 -0.127358 12 1 0 -3.306397 0.818925 0.615772 13 1 0 -2.001423 -1.476325 -0.815304 14 1 0 2.044582 1.246661 -0.592144 15 1 0 4.031052 0.014989 0.220623 16 1 0 3.066112 -1.550779 -0.053560 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2982734 1.2325869 1.1912077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.9173622762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.023324 0.000851 -0.002244 Ang= -2.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.451511283 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021014542 -0.014546425 0.010978826 2 6 0.040676312 0.042206113 -0.055007370 3 1 -0.011529225 -0.004468530 -0.003240157 4 6 0.074213142 0.019878480 -0.052761600 5 6 -0.021278914 -0.008576878 -0.004724323 6 6 -0.046064765 -0.018894317 0.045877025 7 6 -0.054305399 -0.039078696 0.036604621 8 1 0.005179550 -0.008912854 -0.003342748 9 1 -0.014691574 0.003359540 -0.009695181 10 1 0.015524596 0.012848309 0.002738278 11 1 -0.056462769 0.009945578 0.019284254 12 1 -0.000754443 0.009159491 -0.006290201 13 1 0.020921048 -0.007317521 0.016085563 14 1 0.020519333 0.001619393 -0.007979944 15 1 0.011219215 -0.023228221 0.006967758 16 1 -0.004180647 0.026006536 0.004505200 ------------------------------------------------------------------- Cartesian Forces: Max 0.074213142 RMS 0.026745049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080103753 RMS 0.017718151 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.20D-02 DEPred=-6.05D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 5.0454D-01 1.1778D+00 Trust test= 1.02D+00 RLast= 3.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10545965 RMS(Int)= 0.02513306 Iteration 2 RMS(Cart)= 0.04307601 RMS(Int)= 0.00256634 Iteration 3 RMS(Cart)= 0.00033065 RMS(Int)= 0.00256034 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00256034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54848 -0.01092 -0.02496 0.00000 -0.02496 2.52352 R2 2.03627 0.00815 0.02853 0.00000 0.02853 2.06481 R3 2.03534 0.00741 0.02668 0.00000 0.02668 2.06202 R4 3.62895 -0.08010 -0.38607 0.00000 -0.38607 3.24288 R5 2.03801 0.00798 0.03200 0.00000 0.03200 2.07001 R6 2.57041 -0.00390 0.01891 0.00000 0.01891 2.58932 R7 2.75720 0.04504 0.15660 0.00000 0.15660 2.91380 R8 2.05112 0.01356 0.05822 0.00000 0.05822 2.10933 R9 2.03308 0.00673 0.02214 0.00000 0.02214 2.05522 R10 2.03674 0.00859 0.02947 0.00000 0.02947 2.06621 R11 2.89202 -0.00559 -0.03632 0.00000 -0.03632 2.85570 R12 2.03883 0.01003 0.03364 0.00000 0.03364 2.07247 R13 2.03756 0.00918 0.03111 0.00000 0.03111 2.06867 R14 2.03452 0.00800 0.02502 0.00000 0.02502 2.05953 R15 2.08156 0.02400 0.11912 0.00000 0.11912 2.20068 A1 2.09689 0.00210 0.00500 0.00000 0.00495 2.10185 A2 2.10615 0.00429 0.02351 0.00000 0.02346 2.12961 A3 2.08012 -0.00640 -0.02857 0.00000 -0.02862 2.05150 A4 1.99278 0.01394 0.03250 0.00000 0.03265 2.02543 A5 1.95881 0.01719 0.09635 0.00000 0.09748 2.05629 A6 2.27456 -0.02979 -0.11938 0.00000 -0.12046 2.15410 A7 2.26881 -0.01615 -0.06880 0.00000 -0.06929 2.19952 A8 2.07043 -0.00663 -0.04793 0.00000 -0.04875 2.02169 A9 1.91337 0.02409 0.13039 0.00000 0.13024 2.04361 A10 2.09422 0.00061 -0.00034 0.00000 -0.00034 2.09388 A11 2.10487 0.00408 0.02096 0.00000 0.02095 2.12583 A12 2.08409 -0.00469 -0.02062 0.00000 -0.02062 2.06347 A13 1.95739 -0.00365 -0.01248 0.00000 -0.01245 1.94494 A14 1.77718 0.00635 0.01937 0.00000 0.01965 1.79682 A15 1.95828 -0.01222 -0.07299 0.00000 -0.07238 1.88590 A16 1.92072 0.00063 0.02018 0.00000 0.01947 1.94019 A17 1.93213 0.00976 0.04300 0.00000 0.04118 1.97331 A18 1.91216 -0.00121 0.00305 0.00000 0.00174 1.91390 A19 2.09002 -0.00813 -0.02540 0.00000 -0.02954 2.06048 A20 2.21478 -0.01584 -0.06508 0.00000 -0.06663 2.14815 A21 1.27087 0.04463 0.27105 0.00000 0.27770 1.54857 A22 1.94016 0.01860 0.05906 0.00000 0.05245 1.99261 A23 1.85499 -0.02051 -0.11129 0.00000 -0.11345 1.74154 A24 1.87344 -0.01381 -0.07438 0.00000 -0.06709 1.80636 D1 -2.77167 -0.00646 -0.05408 0.00000 -0.05693 -2.82861 D2 0.05165 -0.00921 -0.05574 0.00000 -0.05288 -0.00123 D3 0.37768 -0.00428 -0.03855 0.00000 -0.04140 0.33628 D4 -3.08218 -0.00703 -0.04021 0.00000 -0.03735 -3.11953 D5 2.03162 0.00389 0.01435 0.00000 0.01331 2.04493 D6 -2.19895 0.00660 0.04338 0.00000 0.04162 -2.15733 D7 -0.15593 0.00336 0.02541 0.00000 0.02280 -0.13313 D8 -0.72026 -0.00595 -0.04530 0.00000 -0.04273 -0.76299 D9 1.33236 -0.00324 -0.01627 0.00000 -0.01442 1.31794 D10 -2.90781 -0.00649 -0.03424 0.00000 -0.03325 -2.94105 D11 -2.28310 -0.02770 -0.20122 0.00000 -0.19969 -2.48280 D12 0.85939 -0.02690 -0.19941 0.00000 -0.19788 0.66151 D13 0.56562 -0.01760 -0.11717 0.00000 -0.11870 0.44692 D14 -2.57507 -0.01681 -0.11536 0.00000 -0.11689 -2.69196 D15 -2.82059 -0.00417 -0.04123 0.00000 -0.03779 -2.85837 D16 0.64160 0.01447 0.09699 0.00000 0.09066 0.73225 D17 -1.08780 -0.00284 -0.02403 0.00000 -0.01804 -1.10584 D18 0.59341 -0.01011 -0.09733 0.00000 -0.09595 0.49746 D19 -2.22760 0.00853 0.04090 0.00000 0.03250 -2.19510 D20 2.32619 -0.00878 -0.08012 0.00000 -0.07620 2.24999 D21 2.23897 0.02633 0.16188 0.00000 0.16342 2.40239 D22 -1.17626 0.00522 0.02916 0.00000 0.02698 -1.14928 D23 0.85687 -0.01344 -0.09337 0.00000 -0.09166 0.76520 D24 0.27396 0.02029 0.13336 0.00000 0.13497 0.40893 D25 -3.14127 -0.00083 0.00065 0.00000 -0.00147 3.14045 D26 -1.10814 -0.01948 -0.12188 0.00000 -0.12012 -1.22825 D27 -1.84239 0.01498 0.08945 0.00000 0.08986 -1.75253 D28 1.02557 -0.00613 -0.04326 0.00000 -0.04658 0.97899 D29 3.05869 -0.02479 -0.16580 0.00000 -0.16523 2.89347 Item Value Threshold Converged? Maximum Force 0.080104 0.000450 NO RMS Force 0.017718 0.000300 NO Maximum Displacement 0.609549 0.001800 NO RMS Displacement 0.129799 0.001200 NO Predicted change in Energy=-8.572204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155289 -1.236179 -3.376404 2 6 0 -5.265895 -1.799637 -2.554968 3 1 0 -7.159948 -0.993630 -3.021843 4 6 0 -1.403773 -1.438582 -1.677886 5 6 0 -0.655892 -1.048054 -0.598237 6 6 0 -3.623097 -1.701356 -3.041188 7 6 0 -2.801341 -0.906196 -2.053224 8 1 0 -3.309624 -2.752101 -3.061892 9 1 0 -3.593322 -1.288136 -4.054459 10 1 0 -3.072056 0.147834 -1.993874 11 1 0 -3.208981 -1.348082 -1.055856 12 1 0 -5.922952 -1.020506 -4.420515 13 1 0 -5.579181 -2.004919 -1.525591 14 1 0 -0.869173 -2.048225 -2.445001 15 1 0 0.423343 -0.951101 -0.691376 16 1 0 -1.113105 -0.829143 0.370546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335389 0.000000 3 H 1.092650 2.110700 0.000000 4 C 5.050033 3.976886 5.927711 0.000000 5 C 6.164169 5.064169 6.941151 1.370212 0.000000 6 C 2.596297 1.716058 3.607017 2.617831 3.898605 7 C 3.620589 2.669084 4.465795 1.541918 2.596163 8 H 3.239560 2.234090 4.233063 2.696864 4.001958 9 H 2.650685 2.303824 3.724762 3.234944 4.542203 10 H 3.651467 2.986704 4.366981 2.323732 3.035753 11 H 3.752093 2.584983 4.427289 1.911514 2.611071 12 H 1.091174 2.125802 1.867395 5.302809 6.507879 13 H 2.085276 1.095403 2.400063 4.216392 5.100426 14 H 5.428623 4.405117 6.404589 1.116212 2.111012 15 H 7.111192 6.046522 7.933422 2.132884 1.087577 16 H 6.295151 5.171669 6.935392 2.156844 1.093391 6 7 8 9 10 6 C 0.000000 7 C 1.511170 0.000000 8 H 1.096704 2.164054 0.000000 9 H 1.094694 2.185876 1.791331 0.000000 10 H 2.195454 1.089857 3.099472 2.565100 0.000000 11 H 2.058601 1.164550 2.450629 3.023729 1.770986 12 H 2.766846 3.919386 3.416689 2.373352 3.921889 13 H 2.493081 3.033477 2.840668 3.294327 3.337561 14 H 2.838987 2.278375 2.613770 3.254086 3.143069 15 H 4.739005 3.500748 4.774724 5.249526 3.888698 16 H 4.324435 2.954782 4.506007 5.093409 3.222181 11 12 13 14 15 11 H 0.000000 12 H 4.335191 0.000000 13 H 2.503984 3.076984 0.000000 14 H 2.809738 5.522639 4.799100 0.000000 15 H 3.672086 7.361165 6.151158 2.439156 0.000000 16 H 2.587781 6.791576 4.992356 3.077819 1.871690 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 -3.051397 -0.158194 0.241173 2 6 0 -1.937242 -0.362681 -0.466010 3 1 0 -3.810884 -0.940188 0.315659 4 6 0 1.961850 0.336189 -0.113472 5 6 0 3.103565 -0.410001 0.017552 6 6 0 -0.630468 0.699989 -0.137485 7 6 0 0.563435 -0.046078 0.411709 8 1 0 -0.410013 1.130134 -1.121932 9 1 0 -0.992070 1.484718 0.534676 10 1 0 0.397852 -0.493560 1.391572 11 1 0 0.572290 -0.962041 -0.307395 12 1 0 -3.251454 0.789055 0.744520 13 1 0 -1.816450 -1.332641 -0.960474 14 1 0 2.105098 1.387887 -0.458928 15 1 0 4.055646 0.081726 0.203481 16 1 0 3.091520 -1.500430 -0.061981 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6359250 1.2658789 1.2283137 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.2838781368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998755 -0.049749 0.001562 -0.003246 Ang= -5.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534678079 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0118 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 -0.006358325 -0.005018689 0.004027609 2 6 0.048420807 0.033739094 -0.028864507 3 1 -0.001181364 -0.006240654 -0.005923502 4 6 0.034155763 0.030577557 -0.024544601 5 6 -0.023564259 -0.011177414 -0.015461271 6 6 -0.055351354 -0.024294147 0.012061473 7 6 -0.018266209 -0.065037096 0.080540752 8 1 0.007939115 0.002799530 -0.003136673 9 1 -0.004016598 -0.002548503 -0.000266289 10 1 0.015610637 0.004188100 -0.005243963 11 1 -0.008313007 0.024036691 -0.016896047 12 1 -0.000196940 0.005291861 0.003910036 13 1 0.013158921 -0.003296488 -0.001716100 14 1 -0.004095526 0.017971014 0.000687215 15 1 0.001615525 -0.019283854 0.007791668 16 1 0.000442813 0.018292997 -0.006965799 ------------------------------------------------------------------- Cartesian Forces: Max 0.080540752 RMS 0.023121013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061040500 RMS 0.012138591 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01324 0.01859 0.02260 Eigenvalues --- 0.02632 0.02681 0.02683 0.02692 0.02726 Eigenvalues --- 0.04092 0.05057 0.06365 0.07151 0.09362 Eigenvalues --- 0.11455 0.12493 0.14417 0.15226 0.15957 Eigenvalues --- 0.15987 0.16000 0.16000 0.16245 0.21447 Eigenvalues --- 0.22011 0.22030 0.22565 0.28794 0.37010 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38409 0.42058 Eigenvalues --- 0.53852 0.55076 RFO step: Lambda=-6.06163958D-02 EMin= 2.29967319D-03 Quartic linear search produced a step of 0.75071. Iteration 1 RMS(Cart)= 0.10912946 RMS(Int)= 0.05255783 Iteration 2 RMS(Cart)= 0.05096454 RMS(Int)= 0.02489326 Iteration 3 RMS(Cart)= 0.04161688 RMS(Int)= 0.00492440 Iteration 4 RMS(Cart)= 0.00030289 RMS(Int)= 0.00491951 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00491951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52352 0.00140 -0.01874 0.01483 -0.00391 2.51961 R2 2.06481 -0.00222 0.02142 -0.01986 0.00156 2.06637 R3 2.06202 -0.00274 0.02003 -0.02063 -0.00060 2.06142 R4 3.24288 -0.06104 -0.28982 -0.29886 -0.58868 2.65420 R5 2.07001 -0.00476 0.02402 -0.02880 -0.00477 2.06524 R6 2.58932 -0.02674 0.01420 -0.06538 -0.05119 2.53814 R7 2.91380 -0.01418 0.11756 -0.10418 0.01338 2.92718 R8 2.10933 -0.01225 0.04370 -0.06377 -0.02006 2.08927 R9 2.05522 -0.00078 0.01662 -0.01262 0.00400 2.05923 R10 2.06621 -0.00269 0.02212 -0.02211 0.00001 2.06622 R11 2.85570 0.01148 -0.02727 0.06169 0.03442 2.89012 R12 2.07247 -0.00035 0.02526 -0.01604 0.00921 2.08168 R13 2.06867 -0.00082 0.02335 -0.01645 0.00690 2.07558 R14 2.05953 -0.00011 0.01878 -0.01204 0.00674 2.06628 R15 2.20068 -0.02068 0.08942 -0.11086 -0.02144 2.17924 A1 2.10185 0.00351 0.00372 0.01853 0.02214 2.12399 A2 2.12961 -0.00006 0.01761 -0.01298 0.00452 2.13413 A3 2.05150 -0.00349 -0.02148 -0.00583 -0.02742 2.02408 A4 2.02543 0.02145 0.02451 0.09013 0.11266 2.13808 A5 2.05629 0.00144 0.07318 -0.02254 0.05018 2.10647 A6 2.15410 -0.02076 -0.09043 -0.04245 -0.13615 2.01794 A7 2.19952 -0.00382 -0.05202 0.01688 -0.03608 2.16344 A8 2.02169 0.00395 -0.03659 0.05138 0.01367 2.03536 A9 2.04361 0.00060 0.09777 -0.06425 0.03274 2.07635 A10 2.09388 0.00191 -0.00026 0.01164 0.01132 2.10520 A11 2.12583 0.00073 0.01573 -0.00682 0.00885 2.13468 A12 2.06347 -0.00264 -0.01548 -0.00487 -0.02041 2.04306 A13 1.94494 -0.00203 -0.00935 0.00257 -0.00708 1.93785 A14 1.79682 0.00898 0.01475 0.06661 0.08185 1.87867 A15 1.88590 -0.00532 -0.05433 -0.00146 -0.05508 1.83083 A16 1.94019 -0.00368 0.01461 -0.03327 -0.01958 1.92061 A17 1.97331 0.00412 0.03091 -0.00757 0.02183 1.99514 A18 1.91390 -0.00180 0.00130 -0.02010 -0.01843 1.89547 A19 2.06048 -0.00071 -0.02218 0.00862 -0.02668 2.03379 A20 2.14815 -0.01451 -0.05002 -0.07663 -0.13149 2.01666 A21 1.54857 0.01915 0.20847 0.02824 0.24255 1.79113 A22 1.99261 0.00844 0.03938 0.00431 0.02413 2.01674 A23 1.74154 0.00147 -0.08517 0.11999 0.03121 1.77274 A24 1.80636 -0.00596 -0.05036 0.00319 -0.03582 1.77053 D1 -2.82861 -0.00827 -0.04274 -0.09775 -0.14625 -2.97486 D2 -0.00123 -0.00534 -0.03970 -0.02484 -0.05877 -0.06001 D3 0.33628 -0.00653 -0.03108 -0.08329 -0.12014 0.21614 D4 -3.11953 -0.00359 -0.02804 -0.01039 -0.03266 3.13099 D5 2.04493 0.00364 0.00999 0.02934 0.03583 2.08076 D6 -2.15733 0.00352 0.03125 0.02993 0.05805 -2.09928 D7 -0.13313 0.00353 0.01712 0.03822 0.05024 -0.08290 D8 -0.76299 -0.00450 -0.03208 -0.05401 -0.08177 -0.84476 D9 1.31794 -0.00462 -0.01083 -0.05342 -0.05955 1.25838 D10 -2.94105 -0.00461 -0.02496 -0.04512 -0.06737 -3.00842 D11 -2.48280 -0.02061 -0.14991 -0.16387 -0.31267 -2.79547 D12 0.66151 -0.01913 -0.14855 -0.14333 -0.29077 0.37074 D13 0.44692 -0.01629 -0.08911 -0.14828 -0.23850 0.20842 D14 -2.69196 -0.01481 -0.08775 -0.12775 -0.21660 -2.90856 D15 -2.85837 -0.00607 -0.02837 -0.07202 -0.09259 -2.95096 D16 0.73225 0.00924 0.06806 0.09092 0.14578 0.87804 D17 -1.10584 0.00584 -0.01354 0.08009 0.07423 -1.03161 D18 0.49746 -0.01080 -0.07203 -0.10034 -0.16609 0.33137 D19 -2.19510 0.00451 0.02440 0.06260 0.07228 -2.12282 D20 2.24999 0.00112 -0.05721 0.05177 0.00072 2.25071 D21 2.40239 0.01920 0.12268 0.12882 0.25399 2.65638 D22 -1.14928 -0.00037 0.02026 -0.04072 -0.02337 -1.17264 D23 0.76520 -0.00352 -0.06881 0.02902 -0.03883 0.72638 D24 0.40893 0.01159 0.10132 0.06538 0.16931 0.57825 D25 3.14045 -0.00798 -0.00110 -0.10416 -0.10805 3.03240 D26 -1.22825 -0.01113 -0.09017 -0.03442 -0.12351 -1.35176 D27 -1.75253 0.01372 0.06746 0.12331 0.19259 -1.55994 D28 0.97899 -0.00585 -0.03497 -0.04623 -0.08477 0.89422 D29 2.89347 -0.00900 -0.12404 0.02351 -0.10023 2.79324 Item Value Threshold Converged? Maximum Force 0.061040 0.000450 NO RMS Force 0.012139 0.000300 NO Maximum Displacement 0.449000 0.001800 NO RMS Displacement 0.156359 0.001200 NO Predicted change in Energy=-6.848760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.024683 -1.205174 -3.418498 2 6 0 -5.099599 -1.747163 -2.625900 3 1 0 -7.059719 -1.077606 -3.089688 4 6 0 -1.446948 -1.424214 -1.712267 5 6 0 -0.664050 -1.018712 -0.699042 6 6 0 -3.732652 -1.742691 -2.948665 7 6 0 -2.922124 -0.988030 -1.893893 8 1 0 -3.398912 -2.791122 -3.002410 9 1 0 -3.681647 -1.306709 -3.955485 10 1 0 -3.105667 0.088496 -1.839260 11 1 0 -3.415171 -1.354029 -0.917765 12 1 0 -5.808991 -0.904746 -4.444747 13 1 0 -5.341580 -2.029677 -1.598277 14 1 0 -0.955335 -1.998847 -2.518774 15 1 0 0.421088 -1.080628 -0.777003 16 1 0 -1.074300 -0.637160 0.239909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333321 0.000000 3 H 1.093476 2.122611 0.000000 4 C 4.890282 3.779005 5.789700 0.000000 5 C 6.013866 4.890553 6.828121 1.343125 0.000000 6 C 2.400640 1.404543 3.395821 2.618120 3.873147 7 C 3.463733 2.419403 4.307858 1.548997 2.554899 8 H 3.095647 2.030750 4.042927 2.709810 3.990790 9 H 2.405926 1.993084 3.494776 3.168551 4.448961 10 H 3.562054 2.822093 4.307887 2.248504 2.913331 11 H 3.617371 2.430962 4.251634 2.123691 2.780097 12 H 1.090855 2.126290 1.852129 5.173366 6.365038 13 H 2.111786 1.092876 2.466322 3.943063 4.869287 14 H 5.209386 4.153281 6.199849 1.105595 2.087328 15 H 6.967135 5.860092 7.830134 2.117151 1.089696 16 H 6.181656 5.064385 6.863341 2.137595 1.093396 6 7 8 9 10 6 C 0.000000 7 C 1.529384 0.000000 8 H 1.101580 2.169626 0.000000 9 H 1.098348 2.220044 1.786554 0.000000 10 H 2.230950 1.093426 3.119473 2.599376 0.000000 11 H 2.091987 1.153202 2.532043 3.049753 1.739490 12 H 2.692879 3.853284 3.383376 2.219582 3.883690 13 H 2.120038 2.650696 2.515024 2.972287 3.089343 14 H 2.822041 2.297931 2.613938 3.158476 3.072893 15 H 4.733709 3.526058 4.740319 5.194834 3.864356 16 H 4.296050 2.844411 4.533873 4.984766 2.995993 11 12 13 14 15 11 H 0.000000 12 H 4.286237 0.000000 13 H 2.151894 3.096180 0.000000 14 H 3.004965 5.335205 4.481899 0.000000 15 H 3.848564 7.231678 5.897757 2.402381 0.000000 16 H 2.708097 6.665951 4.850538 3.078746 1.861977 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 -2.948959 -0.149597 0.264474 2 6 0 -1.809065 -0.213690 -0.424204 3 1 0 -3.743927 -0.888210 0.129698 4 6 0 1.903605 0.375896 -0.037748 5 6 0 3.058657 -0.305261 0.038841 6 6 0 -0.703167 0.600933 -0.130743 7 6 0 0.513504 -0.242638 0.252810 8 1 0 -0.480519 1.197945 -1.029343 9 1 0 -1.052617 1.276903 0.661292 10 1 0 0.429044 -0.791102 1.194954 11 1 0 0.452954 -1.099276 -0.516853 12 1 0 -3.164556 0.662790 0.959824 13 1 0 -1.615761 -1.044946 -1.106866 14 1 0 1.981762 1.467546 -0.194380 15 1 0 4.007275 0.220694 0.143395 16 1 0 3.098901 -1.396205 -0.022293 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0828707 1.3429980 1.3056616 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6391242114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997715 -0.067397 0.000775 -0.004589 Ang= -7.75 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581029398 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0098 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 -0.017754955 -0.003600337 0.003251108 2 6 -0.063812940 0.018041274 0.017516863 3 1 0.002710613 -0.003398244 -0.002967313 4 6 0.001780952 0.020343044 -0.012446145 5 6 -0.005593322 -0.006115268 -0.001973321 6 6 0.053438979 -0.005171442 -0.027523087 7 6 0.000193895 -0.043011785 0.052320354 8 1 0.009674017 0.001704357 -0.000745964 9 1 0.014153488 -0.002208489 -0.000544810 10 1 0.006427281 0.001532655 -0.010914489 11 1 0.010984267 0.012112913 -0.016853645 12 1 0.001722632 0.002532540 0.003174584 13 1 -0.006267277 -0.002922304 -0.002022612 14 1 -0.007278163 0.010513459 0.000467597 15 1 -0.001987255 -0.009288805 0.005738163 16 1 0.001607788 0.008936433 -0.006477284 ------------------------------------------------------------------- Cartesian Forces: Max 0.063812940 RMS 0.017936371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085490133 RMS 0.012311240 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.64D-02 DEPred=-6.85D-02 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1083D+00 Trust test= 6.77D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01341 0.01862 0.02181 Eigenvalues --- 0.02378 0.02682 0.02684 0.02689 0.03126 Eigenvalues --- 0.04146 0.05014 0.05920 0.09208 0.11100 Eigenvalues --- 0.12309 0.13361 0.15340 0.15956 0.15994 Eigenvalues --- 0.15998 0.16000 0.16306 0.20327 0.21734 Eigenvalues --- 0.21938 0.22208 0.24624 0.28761 0.36948 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37334 0.37836 0.41802 Eigenvalues --- 0.53819 0.54161 RFO step: Lambda=-4.66810396D-02 EMin= 2.29916282D-03 Quartic linear search produced a step of -0.13459. Iteration 1 RMS(Cart)= 0.09993287 RMS(Int)= 0.01410778 Iteration 2 RMS(Cart)= 0.02292650 RMS(Int)= 0.00099214 Iteration 3 RMS(Cart)= 0.00011633 RMS(Int)= 0.00098914 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00098914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51961 0.00537 0.00053 0.00697 0.00750 2.52711 R2 2.06637 -0.00385 -0.00021 -0.00803 -0.00824 2.05813 R3 2.06142 -0.00195 0.00008 -0.00536 -0.00528 2.05614 R4 2.65420 0.08549 0.07923 0.23563 0.31486 2.96906 R5 2.06524 0.00024 0.00064 -0.00360 -0.00296 2.06228 R6 2.53814 -0.00748 0.00689 -0.02805 -0.02116 2.51698 R7 2.92718 -0.01951 -0.00180 -0.03909 -0.04089 2.88629 R8 2.08927 -0.00904 0.00270 -0.02606 -0.02336 2.06591 R9 2.05923 -0.00186 -0.00054 -0.00338 -0.00392 2.05531 R10 2.06622 -0.00305 0.00000 -0.00705 -0.00705 2.05917 R11 2.89012 0.00760 -0.00463 0.02923 0.02460 2.91471 R12 2.08168 0.00135 -0.00124 0.00265 0.00141 2.08309 R13 2.07558 0.00028 -0.00093 0.00034 -0.00059 2.07499 R14 2.06628 -0.00012 -0.00091 0.00033 -0.00058 2.06569 R15 2.17924 -0.02281 0.00289 -0.05731 -0.05442 2.12482 A1 2.12399 0.00168 -0.00298 0.01279 0.00982 2.13381 A2 2.13413 -0.00207 -0.00061 -0.00599 -0.00659 2.12754 A3 2.02408 0.00040 0.00369 -0.00720 -0.00350 2.02058 A4 2.13808 0.01537 -0.01516 0.07769 0.06146 2.19954 A5 2.10647 -0.01356 -0.00675 -0.02108 -0.02903 2.07743 A6 2.01794 -0.00059 0.01832 -0.03601 -0.01866 1.99928 A7 2.16344 0.00270 0.00486 -0.00023 0.00426 2.16770 A8 2.03536 0.00415 -0.00184 0.02081 0.01864 2.05400 A9 2.07635 -0.00651 -0.00441 -0.01284 -0.01764 2.05871 A10 2.10520 0.00179 -0.00152 0.00979 0.00827 2.11347 A11 2.13468 -0.00043 -0.00119 0.00107 -0.00012 2.13455 A12 2.04306 -0.00136 0.00275 -0.01106 -0.00831 2.03475 A13 1.93785 0.00531 0.00095 0.01791 0.01911 1.95696 A14 1.87867 0.00432 -0.01102 0.05960 0.04870 1.92737 A15 1.83083 0.00635 0.00741 0.01611 0.02375 1.85457 A16 1.92061 -0.00600 0.00264 -0.03295 -0.03140 1.88921 A17 1.99514 -0.00828 -0.00294 -0.03195 -0.03549 1.95964 A18 1.89547 -0.00051 0.00248 -0.02121 -0.02084 1.87463 A19 2.03379 -0.00043 0.00359 -0.01517 -0.01536 2.01844 A20 2.01666 -0.00343 0.01770 -0.08624 -0.07201 1.94465 A21 1.79113 0.00287 -0.03264 0.13264 0.09909 1.89021 A22 2.01674 -0.00342 -0.00325 -0.03194 -0.03840 1.97834 A23 1.77274 0.00691 -0.00420 0.06385 0.05864 1.83139 A24 1.77053 0.00101 0.00482 0.00099 0.00772 1.77826 D1 -2.97486 -0.00635 0.01968 -0.12842 -0.10796 -3.08281 D2 -0.06001 0.00013 0.00791 -0.02187 -0.01474 -0.07475 D3 0.21614 -0.00652 0.01617 -0.11818 -0.10124 0.11491 D4 3.13099 -0.00004 0.00440 -0.01164 -0.00802 3.12297 D5 2.08076 0.00081 -0.00482 0.02479 0.02035 2.10111 D6 -2.09928 -0.00064 -0.00781 0.03282 0.02561 -2.07367 D7 -0.08290 0.00374 -0.00676 0.04297 0.03696 -0.04594 D8 -0.84476 -0.00365 0.01100 -0.07762 -0.06739 -0.91215 D9 1.25838 -0.00511 0.00802 -0.06959 -0.06213 1.19625 D10 -3.00842 -0.00072 0.00907 -0.05944 -0.05078 -3.05920 D11 -2.79547 -0.01077 0.04208 -0.24967 -0.20796 -3.00342 D12 0.37074 -0.01056 0.03913 -0.23950 -0.20073 0.17001 D13 0.20842 -0.00840 0.03210 -0.18466 -0.15220 0.05622 D14 -2.90856 -0.00818 0.02915 -0.17449 -0.14497 -3.05353 D15 -2.95096 -0.00502 0.01246 -0.07491 -0.06249 -3.01345 D16 0.87804 0.00629 -0.01962 0.12005 0.09920 0.97723 D17 -1.03161 0.00481 -0.00999 0.07620 0.06678 -0.96483 D18 0.33137 -0.00825 0.02235 -0.14385 -0.12107 0.21030 D19 -2.12282 0.00306 -0.00973 0.05111 0.04061 -2.08221 D20 2.25071 0.00158 -0.00010 0.00725 0.00820 2.25891 D21 2.65638 0.00658 -0.03418 0.17034 0.13572 2.79210 D22 -1.17264 -0.00474 0.00314 -0.04594 -0.04196 -1.21460 D23 0.72638 -0.00088 0.00523 -0.02019 -0.01548 0.71089 D24 0.57825 0.00171 -0.02279 0.10611 0.08354 0.66178 D25 3.03240 -0.00961 0.01454 -0.11017 -0.09414 2.93826 D26 -1.35176 -0.00575 0.01662 -0.08442 -0.06766 -1.41942 D27 -1.55994 0.01296 -0.02592 0.18230 0.15542 -1.40452 D28 0.89422 0.00165 0.01141 -0.03398 -0.02226 0.87196 D29 2.79324 0.00551 0.01349 -0.00823 0.00422 2.79745 Item Value Threshold Converged? Maximum Force 0.085490 0.000450 NO RMS Force 0.012311 0.000300 NO Maximum Displacement 0.347044 0.001800 NO RMS Displacement 0.115575 0.001200 NO Predicted change in Energy=-3.352953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.149744 -1.192773 -3.458657 2 6 0 -5.225695 -1.729710 -2.654808 3 1 0 -7.204992 -1.160506 -3.191117 4 6 0 -1.407625 -1.405445 -1.700642 5 6 0 -0.601805 -0.998118 -0.721477 6 6 0 -3.676742 -1.757315 -2.916566 7 6 0 -2.886647 -1.038492 -1.803893 8 1 0 -3.315644 -2.796899 -2.979744 9 1 0 -3.523031 -1.295763 -3.900958 10 1 0 -3.030225 0.045152 -1.801409 11 1 0 -3.393233 -1.341431 -0.846875 12 1 0 -5.899681 -0.806599 -4.444670 13 1 0 -5.525228 -2.086751 -1.668017 14 1 0 -0.963100 -1.977279 -2.519518 15 1 0 0.469379 -1.181970 -0.762512 16 1 0 -0.976277 -0.494112 0.169095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 H 1.089113 2.128200 0.000000 4 C 5.061969 3.948828 5.990907 0.000000 5 C 6.189481 5.064915 7.051778 1.331926 0.000000 6 C 2.593899 1.571157 3.588887 2.598302 3.853574 7 C 3.661946 2.583212 4.537332 1.527357 2.528588 8 H 3.291610 2.211961 4.224865 2.685662 3.962361 9 H 2.665681 2.154128 3.752200 3.054236 4.327962 10 H 3.743037 2.949325 4.562190 2.178810 2.855151 11 H 3.800245 2.603325 4.478583 2.162326 2.815255 12 H 1.088063 2.123675 1.844039 5.297818 6.478143 13 H 2.096571 1.091309 2.449360 4.173715 5.130415 14 H 5.329043 4.271921 6.330827 1.093231 2.079001 15 H 7.147174 6.026165 8.049506 2.110254 1.087621 16 H 6.357159 5.249637 7.108586 2.124266 1.089665 6 7 8 9 10 6 C 0.000000 7 C 1.542400 0.000000 8 H 1.102324 2.158392 0.000000 9 H 1.098038 2.206548 1.773430 0.000000 10 H 2.215953 1.093118 3.089853 2.539491 0.000000 11 H 2.130013 1.124404 2.583319 3.057181 1.722069 12 H 2.860144 4.013210 3.575549 2.486639 3.993256 13 H 2.254840 2.842432 2.665933 3.101690 3.284486 14 H 2.751342 2.256872 2.533386 2.987655 2.979751 15 H 4.707577 3.516812 4.674452 5.079579 3.851280 16 H 4.290629 2.799740 4.548698 4.867641 2.896963 11 12 13 14 15 11 H 0.000000 12 H 4.417290 0.000000 13 H 2.403160 3.080390 0.000000 14 H 3.017877 5.426466 4.642203 0.000000 15 H 3.866822 7.366418 6.129754 2.402412 0.000000 16 H 2.755326 6.754582 5.157949 3.070602 1.852285 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 -3.075183 -0.132007 0.290254 2 6 0 -1.935093 -0.216367 -0.403589 3 1 0 -3.927594 -0.779255 0.088680 4 6 0 1.953107 0.359001 -0.023990 5 6 0 3.107785 -0.299422 0.061004 6 6 0 -0.629656 0.617525 -0.140920 7 6 0 0.581780 -0.283660 0.174174 8 1 0 -0.382336 1.232723 -1.021535 9 1 0 -0.863834 1.303580 0.683808 10 1 0 0.510674 -0.781426 1.144782 11 1 0 0.491526 -1.149603 -0.537360 12 1 0 -3.226209 0.623684 1.058372 13 1 0 -1.827302 -1.003887 -1.151351 14 1 0 1.995273 1.441329 -0.172122 15 1 0 4.058420 0.228462 0.037543 16 1 0 3.154941 -1.386028 0.127579 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1333502 1.2647326 1.2307233 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.5354628142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003166 -0.001767 0.004221 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601472272 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0110 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 0.004405772 -0.005325160 -0.000445396 2 6 0.024140177 0.006501856 0.000176426 3 1 0.001794291 -0.000749663 0.000926270 4 6 -0.004828534 0.008371092 -0.007040815 5 6 0.001696495 -0.002883936 0.003382357 6 6 -0.026508814 0.004785763 -0.003543183 7 6 -0.009811876 -0.018175233 0.024156934 8 1 -0.003351592 0.001472273 0.000395539 9 1 0.004604025 -0.001112750 0.000554650 10 1 0.001540047 0.002517812 -0.008369691 11 1 0.009072350 0.002302520 -0.008102916 12 1 0.000992997 0.001358270 0.000237306 13 1 -0.000479274 -0.002516392 -0.000689787 14 1 -0.003081699 0.002575789 -0.001548933 15 1 -0.000915084 -0.002803594 0.002490440 16 1 0.000730718 0.003681355 -0.002579202 ------------------------------------------------------------------- Cartesian Forces: Max 0.026508814 RMS 0.007804947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030396424 RMS 0.004808133 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.04D-02 DEPred=-3.35D-02 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 1.4270D+00 1.9000D+00 Trust test= 6.10D-01 RLast= 6.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01301 0.01862 0.02200 Eigenvalues --- 0.02658 0.02683 0.02687 0.02787 0.03504 Eigenvalues --- 0.04023 0.05210 0.05774 0.09148 0.10893 Eigenvalues --- 0.12342 0.13089 0.15460 0.15969 0.15991 Eigenvalues --- 0.15998 0.16000 0.16286 0.20578 0.21744 Eigenvalues --- 0.21869 0.22217 0.28530 0.33519 0.36401 Eigenvalues --- 0.37110 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37593 0.37834 0.41429 Eigenvalues --- 0.53858 0.54616 RFO step: Lambda=-8.61282907D-03 EMin= 2.30257733D-03 Quartic linear search produced a step of -0.07478. Iteration 1 RMS(Cart)= 0.07026508 RMS(Int)= 0.00220412 Iteration 2 RMS(Cart)= 0.00313614 RMS(Int)= 0.00069013 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00069013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 -0.00730 -0.00056 -0.01045 -0.01101 2.51610 R2 2.05813 -0.00153 0.00062 -0.00488 -0.00426 2.05387 R3 2.05614 0.00050 0.00039 0.00100 0.00140 2.05754 R4 2.96906 -0.03040 -0.02354 -0.07682 -0.10037 2.86869 R5 2.06228 0.00033 0.00022 0.00217 0.00239 2.06466 R6 2.51698 0.00272 0.00158 0.00170 0.00329 2.52026 R7 2.88629 -0.00870 0.00306 -0.02312 -0.02006 2.86623 R8 2.06591 -0.00144 0.00175 -0.00654 -0.00480 2.06111 R9 2.05531 -0.00052 0.00029 -0.00154 -0.00125 2.05406 R10 2.05917 -0.00066 0.00053 -0.00224 -0.00172 2.05745 R11 2.91471 -0.00320 -0.00184 -0.00596 -0.00780 2.90691 R12 2.08309 -0.00251 -0.00011 -0.00388 -0.00398 2.07911 R13 2.07499 -0.00032 0.00004 0.00053 0.00058 2.07557 R14 2.06569 0.00227 0.00004 0.00619 0.00623 2.07193 R15 2.12482 -0.01160 0.00407 -0.03701 -0.03294 2.09188 A1 2.13381 -0.00162 -0.00073 -0.00650 -0.00740 2.12641 A2 2.12754 0.00017 0.00049 -0.00009 0.00024 2.12778 A3 2.02058 0.00150 0.00026 0.00815 0.00825 2.02883 A4 2.19954 -0.00476 -0.00460 -0.00245 -0.00813 2.19141 A5 2.07743 0.00234 0.00217 0.00110 0.00218 2.07961 A6 1.99928 0.00261 0.00140 0.01201 0.01233 2.01160 A7 2.16770 0.00244 -0.00032 0.01025 0.00955 2.17725 A8 2.05400 0.00213 -0.00139 0.01630 0.01454 2.06854 A9 2.05871 -0.00446 0.00132 -0.02254 -0.02161 2.03710 A10 2.11347 0.00109 -0.00062 0.00785 0.00717 2.12064 A11 2.13455 -0.00051 0.00001 -0.00212 -0.00217 2.13238 A12 2.03475 -0.00056 0.00062 -0.00519 -0.00463 2.03012 A13 1.95696 -0.00139 -0.00143 0.00305 0.00158 1.95854 A14 1.92737 -0.00193 -0.00364 -0.01011 -0.01372 1.91365 A15 1.85457 0.00387 -0.00178 0.04724 0.04558 1.90015 A16 1.88921 0.00233 0.00235 -0.00383 -0.00152 1.88769 A17 1.95964 -0.00237 0.00265 -0.02517 -0.02274 1.93691 A18 1.87463 -0.00058 0.00156 -0.01175 -0.01015 1.86448 A19 2.01844 -0.00357 0.00115 -0.03000 -0.03072 1.98771 A20 1.94465 0.00150 0.00538 -0.03062 -0.02865 1.91600 A21 1.89021 -0.00072 -0.00741 0.03143 0.02440 1.91461 A22 1.97834 -0.00366 0.00287 -0.05337 -0.05261 1.92574 A23 1.83139 0.00558 -0.00438 0.06110 0.05755 1.88893 A24 1.77826 0.00211 -0.00058 0.04471 0.04519 1.82345 D1 -3.08281 -0.00112 0.00807 -0.05677 -0.04860 -3.13141 D2 -0.07475 0.00102 0.00110 0.04642 0.04742 -0.02733 D3 0.11491 -0.00234 0.00757 -0.09181 -0.08413 0.03077 D4 3.12297 -0.00020 0.00060 0.01139 0.01188 3.13485 D5 2.10111 0.00017 -0.00152 0.02543 0.02412 2.12523 D6 -2.07367 0.00085 -0.00191 0.01559 0.01380 -2.05987 D7 -0.04594 0.00135 -0.00276 0.02294 0.02009 -0.02585 D8 -0.91215 -0.00190 0.00504 -0.07307 -0.06799 -0.98014 D9 1.19625 -0.00122 0.00465 -0.08291 -0.07830 1.11795 D10 -3.05920 -0.00072 0.00380 -0.07556 -0.07201 -3.13121 D11 -3.00342 -0.00397 0.01555 -0.13263 -0.11737 -3.12080 D12 0.17001 -0.00461 0.01501 -0.15302 -0.13830 0.03170 D13 0.05622 -0.00260 0.01138 -0.07469 -0.06302 -0.00680 D14 -3.05353 -0.00325 0.01084 -0.09508 -0.08395 -3.13748 D15 -3.01345 -0.00278 0.00467 -0.03761 -0.03274 -3.04619 D16 0.97723 0.00445 -0.00742 0.09867 0.09074 1.06797 D17 -0.96483 0.00158 -0.00499 0.04382 0.03856 -0.92628 D18 0.21030 -0.00444 0.00905 -0.09739 -0.08775 0.12255 D19 -2.08221 0.00279 -0.00304 0.03890 0.03573 -2.04648 D20 2.25891 -0.00008 -0.00061 -0.01596 -0.01645 2.24246 D21 2.79210 0.00123 -0.01015 0.09620 0.08531 2.87741 D22 -1.21460 -0.00369 0.00314 -0.03163 -0.02739 -1.24200 D23 0.71089 0.00028 0.00116 0.03141 0.03241 0.74330 D24 0.66178 0.00296 -0.00625 0.10957 0.10253 0.76432 D25 2.93826 -0.00197 0.00704 -0.01826 -0.01017 2.92809 D26 -1.41942 0.00201 0.00506 0.04479 0.04964 -1.36979 D27 -1.40452 0.00358 -0.01162 0.14154 0.12903 -1.27549 D28 0.87196 -0.00134 0.00166 0.01372 0.01633 0.88829 D29 2.79745 0.00263 -0.00032 0.07676 0.07614 2.87359 Item Value Threshold Converged? Maximum Force 0.030396 0.000450 NO RMS Force 0.004808 0.000300 NO Maximum Displacement 0.181211 0.001800 NO RMS Displacement 0.071319 0.001200 NO Predicted change in Energy=-5.602766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.096440 -1.187309 -3.479792 2 6 0 -5.203700 -1.722561 -2.649544 3 1 0 -7.160033 -1.188263 -3.256116 4 6 0 -1.447902 -1.382227 -1.715405 5 6 0 -0.597176 -0.985576 -0.767991 6 6 0 -3.702206 -1.756891 -2.870443 7 6 0 -2.931052 -1.065277 -1.733223 8 1 0 -3.360973 -2.801125 -2.930519 9 1 0 -3.474938 -1.291898 -3.839200 10 1 0 -3.077933 0.020317 -1.778417 11 1 0 -3.388598 -1.366615 -0.771330 12 1 0 -5.804492 -0.741107 -4.429087 13 1 0 -5.545916 -2.152601 -1.705262 14 1 0 -1.058993 -1.956261 -2.557336 15 1 0 0.461394 -1.227317 -0.817760 16 1 0 -0.921331 -0.413300 0.099658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331462 0.000000 3 H 1.086859 2.116753 0.000000 4 C 4.975938 3.885159 5.919447 0.000000 5 C 6.134857 5.030254 7.021606 1.333665 0.000000 6 C 2.535367 1.518045 3.525429 2.560541 3.828374 7 C 3.617330 2.537045 4.496511 1.516743 2.526857 8 H 3.223179 2.153577 4.140072 2.673876 3.951117 9 H 2.648091 2.142282 3.732379 2.937267 4.219914 10 H 3.669390 2.883639 4.506418 2.151303 2.861283 11 H 3.834100 2.636092 4.519922 2.158199 2.817311 12 H 1.088802 2.119192 1.847512 5.172521 6.370206 13 H 2.093758 1.092572 2.437309 4.169808 5.170150 14 H 5.178618 4.152315 6.188765 1.090694 2.087405 15 H 7.077655 5.974444 8.002078 2.115461 1.086961 16 H 6.339819 5.254613 7.126233 2.123806 1.088756 6 7 8 9 10 6 C 0.000000 7 C 1.538271 0.000000 8 H 1.100216 2.152097 0.000000 9 H 1.098344 2.186849 1.765348 0.000000 10 H 2.177317 1.096417 3.060717 2.475146 0.000000 11 H 2.157995 1.106974 2.592428 3.069994 1.741929 12 H 2.807275 3.953406 3.529896 2.465392 3.878136 13 H 2.216642 2.832061 2.587628 3.095715 3.289052 14 H 2.669150 2.231058 2.480357 2.814488 2.930818 15 H 4.672207 3.517530 4.642317 4.962658 3.873795 16 H 4.284857 2.797053 4.564596 4.775714 2.892425 11 12 13 14 15 11 H 0.000000 12 H 4.427977 0.000000 13 H 2.478714 3.078701 0.000000 14 H 2.994088 5.244026 4.571330 0.000000 15 H 3.852791 7.248407 6.142603 2.422614 0.000000 16 H 2.784751 6.668001 5.260198 3.075597 1.848298 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 -3.032665 -0.093088 0.319036 2 6 0 -1.912044 -0.216761 -0.389276 3 1 0 -3.911682 -0.697680 0.111530 4 6 0 1.912029 0.355564 -0.010628 5 6 0 3.095681 -0.251464 0.085008 6 6 0 -0.634621 0.572272 -0.165495 7 6 0 0.570613 -0.340476 0.118371 8 1 0 -0.408076 1.170904 -1.060364 9 1 0 -0.794275 1.280448 0.658736 10 1 0 0.480896 -0.791591 1.113649 11 1 0 0.526927 -1.198723 -0.579408 12 1 0 -3.126512 0.631925 1.125905 13 1 0 -1.865139 -0.963861 -1.185113 14 1 0 1.891411 1.434542 -0.168722 15 1 0 4.026801 0.303272 0.002739 16 1 0 3.185696 -1.325517 0.238949 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5992748 1.2903875 1.2593388 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3553982357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005882 -0.000929 -0.000815 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607392685 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.001286222 -0.000105741 -0.002093032 2 6 0.007875581 0.000111869 0.001324755 3 1 -0.000009934 0.000073189 0.000244097 4 6 -0.000404141 0.003200720 0.000359566 5 6 0.000641483 -0.001621960 -0.000081472 6 6 -0.008258383 0.001221725 -0.000996790 7 6 -0.001069662 -0.002703765 0.007071651 8 1 -0.001165650 -0.000589695 -0.000005392 9 1 0.001879169 -0.000600152 0.000722116 10 1 -0.000952661 0.001086561 -0.002448926 11 1 0.003476412 0.000087504 -0.003072174 12 1 0.000356262 0.000195755 0.000416579 13 1 -0.000150688 -0.000496039 -0.000768391 14 1 -0.000609865 -0.000143196 -0.000559275 15 1 -0.000119774 -0.000077077 0.000233536 16 1 -0.000201927 0.000360301 -0.000346848 ------------------------------------------------------------------- Cartesian Forces: Max 0.008258383 RMS 0.002285118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006843642 RMS 0.001256574 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.92D-03 DEPred=-5.60D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 2.4000D+00 1.2157D+00 Trust test= 1.06D+00 RLast= 4.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00235 0.01310 0.01860 0.02205 Eigenvalues --- 0.02675 0.02682 0.02689 0.03159 0.03912 Eigenvalues --- 0.04013 0.05284 0.05595 0.09075 0.10459 Eigenvalues --- 0.11463 0.12981 0.15464 0.15978 0.15981 Eigenvalues --- 0.16000 0.16016 0.16249 0.20439 0.21624 Eigenvalues --- 0.21764 0.22202 0.28018 0.30968 0.34858 Eigenvalues --- 0.37112 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37257 0.37388 0.37606 0.41404 Eigenvalues --- 0.53880 0.55005 RFO step: Lambda=-9.01790535D-04 EMin= 2.30959551D-03 Quartic linear search produced a step of 0.27335. Iteration 1 RMS(Cart)= 0.10415974 RMS(Int)= 0.00300297 Iteration 2 RMS(Cart)= 0.00486686 RMS(Int)= 0.00028921 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00028919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51610 0.00159 -0.00301 0.00671 0.00370 2.51980 R2 2.05387 0.00006 -0.00116 0.00148 0.00032 2.05418 R3 2.05754 -0.00019 0.00038 -0.00059 -0.00021 2.05733 R4 2.86869 -0.00684 -0.02744 -0.00688 -0.03431 2.83437 R5 2.06466 -0.00042 0.00065 -0.00110 -0.00045 2.06422 R6 2.52026 -0.00033 0.00090 -0.00065 0.00025 2.52051 R7 2.86623 -0.00104 -0.00548 0.00310 -0.00238 2.86385 R8 2.06111 0.00029 -0.00131 0.00305 0.00173 2.06285 R9 2.05406 -0.00011 -0.00034 0.00014 -0.00020 2.05386 R10 2.05745 -0.00003 -0.00047 0.00070 0.00023 2.05769 R11 2.90691 0.00132 -0.00213 0.00725 0.00512 2.91203 R12 2.07911 0.00020 -0.00109 0.00251 0.00142 2.08053 R13 2.07557 -0.00050 0.00016 -0.00124 -0.00109 2.07448 R14 2.07193 0.00130 0.00170 0.00317 0.00487 2.07680 R15 2.09188 -0.00413 -0.00900 -0.00502 -0.01403 2.07785 A1 2.12641 0.00002 -0.00202 0.00227 0.00015 2.12655 A2 2.12778 -0.00040 0.00006 -0.00305 -0.00308 2.12469 A3 2.02883 0.00038 0.00226 0.00095 0.00311 2.03194 A4 2.19141 -0.00085 -0.00222 -0.00154 -0.00415 2.18726 A5 2.07961 0.00020 0.00060 -0.00132 -0.00112 2.07849 A6 2.01160 0.00066 0.00337 0.00277 0.00574 2.01735 A7 2.17725 0.00152 0.00261 0.00598 0.00841 2.18565 A8 2.06854 0.00005 0.00397 -0.00276 0.00103 2.06957 A9 2.03710 -0.00156 -0.00591 -0.00305 -0.00914 2.02796 A10 2.12064 0.00041 0.00196 0.00132 0.00325 2.12389 A11 2.13238 -0.00051 -0.00059 -0.00307 -0.00370 2.12868 A12 2.03012 0.00011 -0.00127 0.00178 0.00049 2.03061 A13 1.95854 0.00155 0.00043 0.01165 0.01206 1.97060 A14 1.91365 -0.00121 -0.00375 -0.00245 -0.00627 1.90739 A15 1.90015 0.00068 0.01246 -0.00150 0.01107 1.91123 A16 1.88769 0.00066 -0.00042 0.00881 0.00833 1.89602 A17 1.93691 -0.00182 -0.00622 -0.01439 -0.02069 1.91621 A18 1.86448 0.00006 -0.00277 -0.00271 -0.00550 1.85898 A19 1.98771 -0.00067 -0.00840 -0.00042 -0.00961 1.97810 A20 1.91600 0.00092 -0.00783 0.00902 -0.00026 1.91574 A21 1.91461 -0.00067 0.00667 -0.00440 0.00238 1.91700 A22 1.92574 -0.00181 -0.01438 -0.01073 -0.02594 1.89980 A23 1.88893 0.00152 0.01573 0.00087 0.01689 1.90582 A24 1.82345 0.00086 0.01235 0.00606 0.01892 1.84237 D1 -3.13141 -0.00009 -0.01328 0.00833 -0.00490 -3.13631 D2 -0.02733 0.00040 0.01296 0.00508 0.01799 -0.00934 D3 0.03077 -0.00059 -0.02300 -0.00173 -0.02468 0.00610 D4 3.13485 -0.00010 0.00325 -0.00498 -0.00179 3.13306 D5 2.12523 -0.00053 0.00659 -0.04181 -0.03510 2.09013 D6 -2.05987 0.00049 0.00377 -0.02479 -0.02097 -2.08084 D7 -0.02585 0.00026 0.00549 -0.03028 -0.02483 -0.05068 D8 -0.98014 -0.00099 -0.01858 -0.03860 -0.05715 -1.03729 D9 1.11795 0.00002 -0.02140 -0.02158 -0.04302 1.07493 D10 -3.13121 -0.00020 -0.01968 -0.02707 -0.04688 3.10509 D11 -3.12080 -0.00039 -0.03208 0.01889 -0.01331 -3.13411 D12 0.03170 -0.00060 -0.03781 0.01556 -0.02237 0.00933 D13 -0.00680 0.00004 -0.01723 0.02602 0.00891 0.00212 D14 -3.13748 -0.00017 -0.02295 0.02269 -0.00014 -3.13762 D15 -3.04619 -0.00063 -0.00895 0.01064 0.00174 -3.04444 D16 1.06797 0.00154 0.02480 0.01805 0.04263 1.11061 D17 -0.92628 0.00037 0.01054 0.00822 0.01868 -0.90760 D18 0.12255 -0.00108 -0.02399 0.00362 -0.02015 0.10240 D19 -2.04648 0.00109 0.00977 0.01103 0.02074 -2.02574 D20 2.24246 -0.00007 -0.00450 0.00120 -0.00321 2.23925 D21 2.87741 0.00048 0.02332 0.14422 0.16726 3.04466 D22 -1.24200 -0.00023 -0.00749 0.14743 0.14048 -1.10151 D23 0.74330 0.00068 0.00886 0.14950 0.15833 0.90163 D24 0.76432 0.00057 0.02803 0.13402 0.16168 0.92600 D25 2.92809 -0.00014 -0.00278 0.13723 0.13491 3.06300 D26 -1.36979 0.00077 0.01357 0.13930 0.15275 -1.21704 D27 -1.27549 0.00113 0.03527 0.14013 0.17499 -1.10050 D28 0.88829 0.00043 0.00446 0.14335 0.14821 1.03650 D29 2.87359 0.00133 0.02081 0.14542 0.16606 3.03965 Item Value Threshold Converged? Maximum Force 0.006844 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.230224 0.001800 NO RMS Displacement 0.104732 0.001200 NO Predicted change in Energy=-9.604780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.045759 -1.138409 -3.521415 2 6 0 -5.218575 -1.717393 -2.650468 3 1 0 -7.118035 -1.090815 -3.349406 4 6 0 -1.460044 -1.339802 -1.739826 5 6 0 -0.579906 -0.937319 -0.822018 6 6 0 -3.730336 -1.821329 -2.805392 7 6 0 -2.958782 -1.127602 -1.666066 8 1 0 -3.440674 -2.883206 -2.830781 9 1 0 -3.431563 -1.393261 -3.771098 10 1 0 -3.183374 -0.052036 -1.688608 11 1 0 -3.339554 -1.488236 -0.699644 12 1 0 -5.682662 -0.688444 -4.443878 13 1 0 -5.628736 -2.148394 -1.734387 14 1 0 -1.090226 -1.861478 -2.624531 15 1 0 0.486224 -1.114581 -0.936931 16 1 0 -0.888286 -0.415708 0.082683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333418 0.000000 3 H 1.087027 2.118741 0.000000 4 C 4.923759 3.885665 5.887750 0.000000 5 C 6.099404 5.046682 7.011304 1.333795 0.000000 6 C 2.517986 1.499886 3.508006 2.553728 3.826285 7 C 3.601647 2.534475 4.487134 1.515482 2.531339 8 H 3.210570 2.133674 4.123666 2.737731 4.000700 9 H 2.638430 2.134078 3.722818 2.831221 4.127579 10 H 3.568282 2.800113 4.395324 2.151936 2.883184 11 H 3.925342 2.718261 4.632073 2.153269 2.816761 12 H 1.088690 2.119064 1.849342 5.056349 6.262422 13 H 2.094623 1.092336 2.438190 4.246391 5.271604 14 H 5.087685 4.130945 6.119955 1.091611 2.088912 15 H 7.024737 5.987013 7.977804 2.117386 1.086858 16 H 6.333352 5.283550 7.144563 2.121885 1.088880 6 7 8 9 10 6 C 0.000000 7 C 1.540980 0.000000 8 H 1.100968 2.161233 0.000000 9 H 1.097769 2.173766 1.761879 0.000000 10 H 2.162585 1.098996 3.063704 2.489427 0.000000 11 H 2.167449 1.099552 2.549100 3.074299 1.750746 12 H 2.789201 3.915179 3.527828 2.452926 3.773986 13 H 2.204074 2.859255 2.555316 3.089658 3.221275 14 H 2.646603 2.224576 2.571201 2.648717 2.920839 15 H 4.665836 3.521346 4.704809 4.843472 3.893580 16 H 4.288823 2.802119 4.592549 4.719693 2.921842 11 12 13 14 15 11 H 0.000000 12 H 4.488776 0.000000 13 H 2.597471 3.078263 0.000000 14 H 2.983954 5.077057 4.633870 0.000000 15 H 3.851299 7.108827 6.252795 2.427147 0.000000 16 H 2.787664 6.599257 5.364309 3.075718 1.848598 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 -2.997827 -0.041059 0.400353 2 6 0 -1.926747 -0.232850 -0.370366 3 1 0 -3.903914 -0.629354 0.279755 4 6 0 1.894663 0.356387 0.014376 5 6 0 3.093710 -0.213462 0.143088 6 6 0 -0.637636 0.527032 -0.268241 7 6 0 0.569861 -0.379062 0.040891 8 1 0 -0.449228 1.052657 -1.217109 9 1 0 -0.728808 1.301327 0.504580 10 1 0 0.422312 -0.843519 1.025929 11 1 0 0.590663 -1.211259 -0.677461 12 1 0 -3.011467 0.714396 1.184157 13 1 0 -1.957464 -1.008588 -1.138795 14 1 0 1.842324 1.438827 -0.116773 15 1 0 4.009244 0.371876 0.122216 16 1 0 3.210195 -1.288283 0.272901 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1149446 1.2973267 1.2715510 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7199162701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.021484 -0.001525 0.000119 Ang= 2.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608304952 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.000529570 0.000234083 0.000171100 2 6 -0.001855956 0.000472186 0.000558661 3 1 0.000121803 -0.000033063 -0.000028954 4 6 0.000314828 0.000015273 0.000226596 5 6 -0.000380152 -0.000576641 -0.000212078 6 6 0.001549569 -0.000296962 -0.000778294 7 6 0.000099418 0.000522281 0.000619360 8 1 0.000293753 -0.000085856 0.000405457 9 1 0.000763398 -0.000090695 -0.000011844 10 1 -0.000376954 -0.000166562 -0.000376526 11 1 0.000517058 -0.000147864 -0.000049633 12 1 0.000087240 -0.000247715 0.000099344 13 1 -0.000290500 -0.000030278 -0.000369406 14 1 -0.000141165 0.000410130 -0.000115693 15 1 -0.000136427 0.000010472 -0.000067360 16 1 -0.000036343 0.000011211 -0.000070730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855956 RMS 0.000473887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519497 RMS 0.000392482 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.12D-04 DEPred=-9.60D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4663D+00 Trust test= 9.50D-01 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00247 0.01309 0.01824 0.02218 Eigenvalues --- 0.02680 0.02688 0.02698 0.03184 0.03937 Eigenvalues --- 0.04069 0.05288 0.05491 0.09041 0.10262 Eigenvalues --- 0.11258 0.13024 0.15448 0.15977 0.15982 Eigenvalues --- 0.16002 0.16011 0.16226 0.20399 0.21451 Eigenvalues --- 0.22053 0.22292 0.28668 0.32941 0.34690 Eigenvalues --- 0.37114 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37276 0.37493 0.37626 0.41405 Eigenvalues --- 0.53932 0.54919 RFO step: Lambda=-1.31313202D-04 EMin= 2.28293793D-03 Quartic linear search produced a step of 0.15082. Iteration 1 RMS(Cart)= 0.04139948 RMS(Int)= 0.00057051 Iteration 2 RMS(Cart)= 0.00080418 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00002 0.00056 -0.00088 -0.00032 2.51948 R2 2.05418 -0.00013 0.00005 -0.00030 -0.00025 2.05393 R3 2.05733 -0.00016 -0.00003 -0.00026 -0.00029 2.05704 R4 2.83437 0.00252 -0.00518 0.01186 0.00669 2.84106 R5 2.06422 -0.00019 -0.00007 -0.00037 -0.00044 2.06378 R6 2.52051 -0.00077 0.00004 -0.00111 -0.00107 2.51944 R7 2.86385 -0.00035 -0.00036 -0.00022 -0.00058 2.86326 R8 2.06285 -0.00015 0.00026 -0.00015 0.00011 2.06296 R9 2.05386 -0.00013 -0.00003 -0.00028 -0.00031 2.05355 R10 2.05769 -0.00004 0.00004 0.00002 0.00005 2.05774 R11 2.91203 -0.00007 0.00077 -0.00178 -0.00101 2.91102 R12 2.08053 0.00015 0.00021 0.00019 0.00040 2.08093 R13 2.07448 0.00018 -0.00016 0.00074 0.00058 2.07506 R14 2.07680 -0.00008 0.00073 -0.00058 0.00016 2.07696 R15 2.07785 -0.00017 -0.00212 0.00144 -0.00067 2.07718 A1 2.12655 0.00011 0.00002 0.00032 0.00033 2.12689 A2 2.12469 -0.00023 -0.00047 -0.00094 -0.00142 2.12327 A3 2.03194 0.00012 0.00047 0.00061 0.00107 2.03301 A4 2.18726 0.00020 -0.00063 -0.00018 -0.00082 2.18644 A5 2.07849 -0.00048 -0.00017 -0.00139 -0.00158 2.07692 A6 2.01735 0.00028 0.00087 0.00158 0.00243 2.01978 A7 2.18565 0.00011 0.00127 -0.00045 0.00081 2.18646 A8 2.06957 0.00009 0.00016 0.00016 0.00030 2.06987 A9 2.02796 -0.00020 -0.00138 0.00028 -0.00111 2.02685 A10 2.12389 -0.00007 0.00049 -0.00090 -0.00041 2.12347 A11 2.12868 -0.00002 -0.00056 0.00033 -0.00023 2.12846 A12 2.03061 0.00009 0.00007 0.00057 0.00064 2.03125 A13 1.97060 -0.00001 0.00182 -0.00205 -0.00023 1.97037 A14 1.90739 0.00029 -0.00094 0.00251 0.00155 1.90894 A15 1.91123 0.00039 0.00167 0.00290 0.00458 1.91581 A16 1.89602 -0.00036 0.00126 -0.00427 -0.00302 1.89300 A17 1.91621 -0.00035 -0.00312 -0.00046 -0.00358 1.91263 A18 1.85898 0.00003 -0.00083 0.00154 0.00070 1.85968 A19 1.97810 -0.00075 -0.00145 -0.00410 -0.00558 1.97252 A20 1.91574 0.00048 -0.00004 0.00425 0.00414 1.91987 A21 1.91700 0.00001 0.00036 -0.00104 -0.00068 1.91631 A22 1.89980 -0.00007 -0.00391 0.00167 -0.00226 1.89754 A23 1.90582 0.00033 0.00255 -0.00144 0.00112 1.90694 A24 1.84237 0.00006 0.00285 0.00102 0.00390 1.84627 D1 -3.13631 -0.00007 -0.00074 -0.00106 -0.00179 -3.13810 D2 -0.00934 0.00002 0.00271 -0.00085 0.00186 -0.00749 D3 0.00610 0.00010 -0.00372 0.00793 0.00422 0.01031 D4 3.13306 0.00018 -0.00027 0.00814 0.00786 3.14092 D5 2.09013 0.00004 -0.00529 0.00053 -0.00475 2.08538 D6 -2.08084 -0.00022 -0.00316 -0.00449 -0.00765 -2.08849 D7 -0.05068 0.00020 -0.00375 0.00043 -0.00331 -0.05399 D8 -1.03729 -0.00005 -0.00862 0.00036 -0.00826 -1.04555 D9 1.07493 -0.00030 -0.00649 -0.00467 -0.01117 1.06376 D10 3.10509 0.00012 -0.00707 0.00025 -0.00683 3.09827 D11 -3.13411 0.00003 -0.00201 0.00320 0.00119 -3.13292 D12 0.00933 -0.00003 -0.00337 0.00125 -0.00213 0.00720 D13 0.00212 0.00002 0.00134 0.00066 0.00201 0.00413 D14 -3.13762 -0.00004 -0.00002 -0.00130 -0.00131 -3.13893 D15 -3.04444 0.00018 0.00026 0.01446 0.01472 -3.02973 D16 1.11061 0.00044 0.00643 0.01203 0.01847 1.12908 D17 -0.90760 0.00009 0.00282 0.00896 0.01177 -0.89582 D18 0.10240 0.00018 -0.00304 0.01695 0.01391 0.11631 D19 -2.02574 0.00044 0.00313 0.01452 0.01766 -2.00807 D20 2.23925 0.00010 -0.00048 0.01145 0.01097 2.25021 D21 3.04466 0.00002 0.02523 0.03967 0.06489 3.10955 D22 -1.10151 0.00007 0.02119 0.04356 0.06478 -1.03673 D23 0.90163 0.00028 0.02388 0.04491 0.06879 0.97042 D24 0.92600 -0.00009 0.02439 0.04083 0.06519 0.99119 D25 3.06300 -0.00004 0.02035 0.04471 0.06509 3.12809 D26 -1.21704 0.00017 0.02304 0.04606 0.06909 -1.14795 D27 -1.10050 0.00027 0.02639 0.04165 0.06801 -1.03249 D28 1.03650 0.00032 0.02235 0.04553 0.06791 1.10441 D29 3.03965 0.00053 0.02505 0.04688 0.07191 3.11156 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.107400 0.001800 NO RMS Displacement 0.041487 0.001200 NO Predicted change in Energy=-8.811833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.029740 -1.122492 -3.537479 2 6 0 -5.226877 -1.708475 -2.648892 3 1 0 -7.103238 -1.052673 -3.382346 4 6 0 -1.464448 -1.319954 -1.752635 5 6 0 -0.576495 -0.925572 -0.839673 6 6 0 -3.735571 -1.843852 -2.782937 7 6 0 -2.965915 -1.147746 -1.644499 8 1 0 -3.464418 -2.911122 -2.785495 9 1 0 -3.411069 -1.436331 -3.749578 10 1 0 -3.222871 -0.079130 -1.646858 11 1 0 -3.316715 -1.537469 -0.678432 12 1 0 -5.643813 -0.693919 -4.460679 13 1 0 -5.660432 -2.123583 -1.736527 14 1 0 -1.100252 -1.804645 -2.660479 15 1 0 0.490911 -1.071973 -0.981504 16 1 0 -0.879347 -0.439077 0.086247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333249 0.000000 3 H 1.086894 2.118670 0.000000 4 C 4.905767 3.887171 5.875658 0.000000 5 C 6.087267 5.050966 7.005692 1.333228 0.000000 6 C 2.520496 1.503425 3.510902 2.548332 3.820900 7 C 3.601532 2.536764 4.488496 1.515174 2.531093 8 H 3.216450 2.138055 4.129294 2.756537 4.008582 9 H 2.645924 2.140731 3.730169 2.791176 4.094293 10 H 3.541407 2.770357 4.360844 2.154735 2.893323 11 H 3.963188 2.749667 4.678027 2.152236 2.812334 12 H 1.088537 2.117955 1.849710 5.019215 6.232420 13 H 2.093323 1.092106 2.436649 4.272279 5.299622 14 H 5.053148 4.127761 6.092815 1.091671 2.088642 15 H 7.003888 5.989859 7.964641 2.116498 1.086694 16 H 6.334429 5.290876 7.151536 2.121267 1.088909 6 7 8 9 10 6 C 0.000000 7 C 1.540446 0.000000 8 H 1.101179 2.158674 0.000000 9 H 1.098076 2.170899 1.762756 0.000000 10 H 2.160504 1.099078 3.061865 2.509750 0.000000 11 H 2.167545 1.099196 2.519614 3.074260 1.753114 12 H 2.789005 3.912539 3.531571 2.458045 3.762514 13 H 2.208690 2.867255 2.557934 3.095856 3.182693 14 H 2.638454 2.223607 2.613274 2.581020 2.917248 15 H 4.658767 3.520646 4.720326 4.797962 3.901359 16 H 4.285280 2.802046 4.586993 4.702945 2.936889 11 12 13 14 15 11 H 0.000000 12 H 4.520216 0.000000 13 H 2.637442 3.076560 0.000000 14 H 2.985398 5.011823 4.663759 0.000000 15 H 3.847929 7.062748 6.286093 2.426430 0.000000 16 H 2.780641 6.590874 5.386914 3.075399 1.848853 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 -2.987755 -0.008650 0.425003 2 6 0 -1.933151 -0.252637 -0.353351 3 1 0 -3.900805 -0.594021 0.354149 4 6 0 1.887425 0.358893 0.019924 5 6 0 3.090992 -0.196374 0.163451 6 6 0 -0.634288 0.503652 -0.317723 7 6 0 0.571143 -0.391514 0.026642 8 1 0 -0.454685 0.967652 -1.300089 9 1 0 -0.702388 1.324667 0.408270 10 1 0 0.402602 -0.846075 1.013019 11 1 0 0.616120 -1.228457 -0.684510 12 1 0 -2.980939 0.792861 1.161512 13 1 0 -1.986972 -1.068411 -1.077444 14 1 0 1.823348 1.440884 -0.110207 15 1 0 3.999045 0.400541 0.157359 16 1 0 3.218473 -1.269854 0.294269 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8472549 1.2996884 1.2754727 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7392642640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.020763 -0.000371 0.000119 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608397119 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000294782 -0.000003119 -0.000171125 2 6 -0.000058593 -0.000088062 0.000059559 3 1 0.000055212 0.000062365 0.000007139 4 6 0.000051981 -0.000159260 0.000097248 5 6 -0.000066017 -0.000252558 0.000138931 6 6 -0.000057807 -0.000592324 -0.000139042 7 6 0.000059314 0.000322772 0.000235319 8 1 0.000110042 0.000082041 -0.000010575 9 1 -0.000041206 -0.000010818 0.000041699 10 1 0.000122795 -0.000088880 -0.000226961 11 1 0.000178794 0.000247948 0.000092196 12 1 -0.000005554 0.000030301 0.000065142 13 1 0.000036056 0.000055605 -0.000082043 14 1 -0.000101753 0.000469864 -0.000073076 15 1 -0.000005208 0.000009004 0.000000185 16 1 0.000016725 -0.000084880 -0.000034596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592324 RMS 0.000162018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507953 RMS 0.000127859 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -9.22D-05 DEPred=-8.81D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.4660D+00 6.2021D-01 Trust test= 1.05D+00 RLast= 2.07D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00265 0.01305 0.01600 0.02221 Eigenvalues --- 0.02681 0.02688 0.02732 0.03190 0.03950 Eigenvalues --- 0.04095 0.05302 0.05482 0.09061 0.10278 Eigenvalues --- 0.11256 0.12996 0.15443 0.15976 0.15982 Eigenvalues --- 0.16002 0.16012 0.16208 0.20384 0.21390 Eigenvalues --- 0.22065 0.22358 0.29192 0.31866 0.34702 Eigenvalues --- 0.37127 0.37224 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37277 0.37420 0.37687 0.41400 Eigenvalues --- 0.53968 0.54780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.99437454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10104 -0.10104 Iteration 1 RMS(Cart)= 0.00959998 RMS(Int)= 0.00004867 Iteration 2 RMS(Cart)= 0.00008053 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51948 0.00025 -0.00003 0.00043 0.00040 2.51988 R2 2.05393 -0.00005 -0.00003 -0.00013 -0.00016 2.05378 R3 2.05704 -0.00005 -0.00003 -0.00011 -0.00014 2.05690 R4 2.84106 0.00026 0.00068 0.00085 0.00152 2.84258 R5 2.06378 -0.00010 -0.00004 -0.00029 -0.00033 2.06345 R6 2.51944 -0.00006 -0.00011 -0.00006 -0.00017 2.51927 R7 2.86326 -0.00011 -0.00006 -0.00024 -0.00030 2.86296 R8 2.06296 -0.00018 0.00001 -0.00037 -0.00035 2.06260 R9 2.05355 -0.00001 -0.00003 -0.00002 -0.00005 2.05350 R10 2.05774 -0.00007 0.00001 -0.00015 -0.00015 2.05759 R11 2.91102 0.00051 -0.00010 0.00171 0.00160 2.91263 R12 2.08093 -0.00005 0.00004 -0.00010 -0.00006 2.08087 R13 2.07506 -0.00005 0.00006 -0.00009 -0.00003 2.07504 R14 2.07696 -0.00011 0.00002 -0.00021 -0.00020 2.07676 R15 2.07718 -0.00006 -0.00007 -0.00031 -0.00038 2.07680 A1 2.12689 0.00003 0.00003 0.00013 0.00016 2.12705 A2 2.12327 -0.00002 -0.00014 -0.00021 -0.00036 2.12292 A3 2.03301 -0.00001 0.00011 0.00010 0.00021 2.03321 A4 2.18644 0.00016 -0.00008 0.00033 0.00025 2.18669 A5 2.07692 -0.00009 -0.00016 -0.00037 -0.00053 2.07638 A6 2.01978 -0.00007 0.00025 0.00002 0.00027 2.02005 A7 2.18646 0.00007 0.00008 0.00051 0.00059 2.18705 A8 2.06987 0.00004 0.00003 0.00026 0.00029 2.07016 A9 2.02685 -0.00011 -0.00011 -0.00077 -0.00088 2.02597 A10 2.12347 0.00000 -0.00004 0.00002 -0.00002 2.12345 A11 2.12846 0.00000 -0.00002 -0.00005 -0.00008 2.12838 A12 2.03125 0.00000 0.00006 0.00003 0.00010 2.03135 A13 1.97037 0.00010 -0.00002 0.00061 0.00059 1.97095 A14 1.90894 0.00006 0.00016 0.00082 0.00098 1.90992 A15 1.91581 -0.00006 0.00046 -0.00009 0.00038 1.91618 A16 1.89300 -0.00009 -0.00031 -0.00034 -0.00065 1.89235 A17 1.91263 -0.00002 -0.00036 -0.00089 -0.00125 1.91138 A18 1.85968 0.00000 0.00007 -0.00015 -0.00008 1.85959 A19 1.97252 -0.00005 -0.00056 -0.00108 -0.00165 1.97088 A20 1.91987 -0.00004 0.00042 0.00020 0.00061 1.92049 A21 1.91631 -0.00009 -0.00007 -0.00117 -0.00124 1.91508 A22 1.89754 0.00012 -0.00023 0.00078 0.00055 1.89810 A23 1.90694 0.00007 0.00011 0.00050 0.00061 1.90755 A24 1.84627 0.00000 0.00039 0.00092 0.00132 1.84758 D1 -3.13810 0.00007 -0.00018 0.00339 0.00321 -3.13489 D2 -0.00749 0.00004 0.00019 0.00148 0.00167 -0.00582 D3 0.01031 -0.00003 0.00043 -0.00080 -0.00037 0.00994 D4 3.14092 -0.00006 0.00079 -0.00271 -0.00192 3.13901 D5 2.08538 -0.00002 -0.00048 -0.00812 -0.00860 2.07677 D6 -2.08849 -0.00003 -0.00077 -0.00758 -0.00835 -2.09684 D7 -0.05399 -0.00002 -0.00033 -0.00733 -0.00767 -0.06166 D8 -1.04555 0.00000 -0.00083 -0.00627 -0.00710 -1.05265 D9 1.06376 0.00000 -0.00113 -0.00572 -0.00685 1.05691 D10 3.09827 0.00000 -0.00069 -0.00548 -0.00617 3.09210 D11 -3.13292 0.00002 0.00012 -0.00011 0.00001 -3.13291 D12 0.00720 0.00006 -0.00022 0.00110 0.00089 0.00809 D13 0.00413 -0.00001 0.00020 -0.00036 -0.00016 0.00397 D14 -3.13893 0.00004 -0.00013 0.00085 0.00072 -3.13822 D15 -3.02973 0.00030 0.00149 0.01787 0.01936 -3.01037 D16 1.12908 0.00021 0.00187 0.01747 0.01934 1.14841 D17 -0.89582 0.00028 0.00119 0.01691 0.01810 -0.87772 D18 0.11631 0.00032 0.00141 0.01811 0.01952 0.13583 D19 -2.00807 0.00023 0.00178 0.01771 0.01950 -1.98857 D20 2.25021 0.00031 0.00111 0.01716 0.01826 2.26848 D21 3.10955 -0.00002 0.00656 0.00050 0.00706 3.11661 D22 -1.03673 -0.00002 0.00655 0.00059 0.00714 -1.02959 D23 0.97042 0.00008 0.00695 0.00238 0.00933 0.97975 D24 0.99119 -0.00009 0.00659 -0.00070 0.00589 0.99708 D25 3.12809 -0.00010 0.00658 -0.00061 0.00597 3.13406 D26 -1.14795 0.00001 0.00698 0.00118 0.00816 -1.13978 D27 -1.03249 -0.00004 0.00687 0.00016 0.00703 -1.02546 D28 1.10441 -0.00004 0.00686 0.00025 0.00711 1.11152 D29 3.11156 0.00006 0.00727 0.00204 0.00930 3.12086 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.041742 0.001800 NO RMS Displacement 0.009610 0.001200 NO Predicted change in Energy=-1.701748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.028227 -1.122939 -3.539266 2 6 0 -5.228360 -1.710508 -2.648707 3 1 0 -7.101548 -1.048738 -3.385528 4 6 0 -1.465256 -1.311772 -1.756702 5 6 0 -0.576465 -0.929508 -0.839542 6 6 0 -3.736141 -1.848527 -2.778879 7 6 0 -2.966725 -1.143569 -1.644584 8 1 0 -3.465029 -2.915759 -2.772383 9 1 0 -3.408921 -1.448634 -3.747770 10 1 0 -3.227529 -0.076011 -1.651077 11 1 0 -3.312102 -1.531211 -0.675954 12 1 0 -5.638976 -0.694624 -4.461104 13 1 0 -5.665080 -2.123580 -1.737137 14 1 0 -1.102184 -1.782556 -2.672057 15 1 0 0.490879 -1.072400 -0.985145 16 1 0 -0.878625 -0.457677 0.094068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333462 0.000000 3 H 1.086811 2.118886 0.000000 4 C 4.902438 3.887880 5.872823 0.000000 5 C 6.086677 5.052045 7.005210 1.333138 0.000000 6 C 2.521572 1.504231 3.511930 2.547523 3.819578 7 C 3.600422 2.538636 4.487387 1.515016 2.531256 8 H 3.220605 2.139453 4.133519 2.757440 4.003107 9 H 2.647700 2.141699 3.731840 2.785843 4.092688 10 H 3.536273 2.769507 4.354600 2.154963 2.900894 11 H 3.967692 2.756074 4.683425 2.151049 2.805801 12 H 1.088465 2.117879 1.849697 5.011447 6.228956 13 H 2.093043 1.091931 2.436374 4.277608 5.303346 14 H 5.045102 4.126871 6.086042 1.091483 2.088584 15 H 7.001774 5.990351 7.962873 2.116379 1.086665 16 H 6.337357 5.292692 7.154139 2.121076 1.088831 6 7 8 9 10 6 C 0.000000 7 C 1.541295 0.000000 8 H 1.101148 2.158910 0.000000 9 H 1.098061 2.170713 1.762664 0.000000 10 H 2.161582 1.098973 3.062336 2.512592 0.000000 11 H 2.168592 1.098997 2.517017 3.074451 1.753745 12 H 2.789652 3.908358 3.537126 2.459780 3.754199 13 H 2.209453 2.872299 2.557245 3.096522 3.184587 14 H 2.636948 2.222728 2.622452 2.567041 2.910634 15 H 4.656989 3.520646 4.716079 4.793964 3.906765 16 H 4.284120 2.802414 4.576920 4.705754 2.951025 11 12 13 14 15 11 H 0.000000 12 H 4.521236 0.000000 13 H 2.648304 3.076133 0.000000 14 H 2.988535 4.996676 4.670160 0.000000 15 H 3.843016 7.056921 6.290174 2.426488 0.000000 16 H 2.768974 6.592926 5.388756 3.075180 1.848818 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 -2.986714 -0.002347 0.426126 2 6 0 -1.934397 -0.256140 -0.352551 3 1 0 -3.899902 -0.588524 0.365773 4 6 0 1.885834 0.359612 0.024677 5 6 0 3.091151 -0.193601 0.160402 6 6 0 -0.633305 0.498367 -0.328248 7 6 0 0.570919 -0.392840 0.033948 8 1 0 -0.450411 0.945150 -1.317925 9 1 0 -0.700092 1.331768 0.383595 10 1 0 0.397456 -0.835597 1.024715 11 1 0 0.621795 -1.237244 -0.667614 12 1 0 -2.976106 0.806427 1.154500 13 1 0 -1.991520 -1.080053 -1.066846 14 1 0 1.818519 1.441821 -0.100335 15 1 0 3.997836 0.405320 0.152816 16 1 0 3.221501 -1.267375 0.285194 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8169753 1.2998711 1.2759261 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7233783084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004978 -0.000007 0.000013 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608430501 A.U. after 10 cycles NFock= 10 Conv=0.14D-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 0.000042828 0.000041021 0.000043078 2 6 0.000225023 -0.000006308 -0.000080208 3 1 0.000000588 -0.000017636 -0.000014113 4 6 -0.000004994 -0.000120399 0.000058828 5 6 -0.000043770 -0.000334645 0.000215233 6 6 -0.000264999 -0.000381983 0.000107303 7 6 0.000001364 -0.000090132 0.000030143 8 1 0.000029716 0.000101357 -0.000035645 9 1 -0.000142714 0.000027047 0.000009009 10 1 0.000085423 -0.000031917 -0.000290713 11 1 0.000006754 0.000371721 0.000159821 12 1 -0.000025867 -0.000011396 -0.000027209 13 1 0.000045246 -0.000010342 0.000016616 14 1 0.000015096 0.000480600 -0.000188517 15 1 0.000018899 0.000044103 -0.000014656 16 1 0.000011406 -0.000061091 0.000011030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480600 RMS 0.000147571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375372 RMS 0.000109924 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.34D-05 DEPred=-1.70D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 2.4660D+00 1.6585D-01 Trust test= 1.96D+00 RLast= 5.53D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00240 0.00507 0.01369 0.02219 Eigenvalues --- 0.02681 0.02694 0.03050 0.03395 0.03976 Eigenvalues --- 0.04211 0.05319 0.06250 0.09159 0.10291 Eigenvalues --- 0.11380 0.12997 0.15458 0.15982 0.15983 Eigenvalues --- 0.16009 0.16014 0.16443 0.20500 0.22033 Eigenvalues --- 0.22129 0.22632 0.29243 0.34674 0.36712 Eigenvalues --- 0.37118 0.37219 0.37230 0.37230 0.37232 Eigenvalues --- 0.37240 0.37277 0.37584 0.41363 0.49951 Eigenvalues --- 0.53974 0.96908 Eigenvalue 1 is 8.19D-05 Eigenvector: D19 D18 D16 D15 D20 1 0.36564 0.36322 0.36043 0.35801 0.34441 D17 D29 D23 D26 D5 1 0.33920 0.15574 0.15540 0.13716 -0.13544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.12833718D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51999 2.60553 -2.12552 Iteration 1 RMS(Cart)= 0.13403711 RMS(Int)= 0.04391676 Iteration 2 RMS(Cart)= 0.07524336 RMS(Int)= 0.00269732 Iteration 3 RMS(Cart)= 0.00384851 RMS(Int)= 0.00021315 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00021305 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51988 -0.00001 -0.00087 0.00861 0.00774 2.52762 R2 2.05378 0.00000 -0.00046 -0.00257 -0.00303 2.05075 R3 2.05690 0.00001 -0.00055 -0.00210 -0.00265 2.05425 R4 2.84258 -0.00029 0.01348 0.01690 0.03038 2.87297 R5 2.06345 0.00000 -0.00077 -0.00562 -0.00639 2.05706 R6 2.51927 0.00004 -0.00219 -0.00117 -0.00337 2.51590 R7 2.86296 -0.00001 -0.00109 -0.00472 -0.00581 2.85716 R8 2.06260 -0.00004 0.00041 -0.00721 -0.00680 2.05580 R9 2.05350 0.00001 -0.00063 -0.00046 -0.00109 2.05241 R10 2.05759 -0.00002 0.00019 -0.00302 -0.00283 2.05476 R11 2.91263 0.00015 -0.00291 0.03326 0.03034 2.94297 R12 2.08087 -0.00009 0.00088 -0.00183 -0.00095 2.07992 R13 2.07504 -0.00004 0.00124 -0.00170 -0.00045 2.07458 R14 2.07676 -0.00005 0.00042 -0.00419 -0.00376 2.07299 R15 2.07680 0.00001 -0.00125 -0.00588 -0.00713 2.06968 A1 2.12705 -0.00001 0.00063 0.00256 0.00251 2.12956 A2 2.12292 0.00004 -0.00285 -0.00415 -0.00767 2.11525 A3 2.03321 -0.00002 0.00217 0.00181 0.00330 2.03651 A4 2.18669 0.00004 -0.00187 0.00661 0.00462 2.19131 A5 2.07638 0.00003 -0.00309 -0.00725 -0.01047 2.06591 A6 2.02005 -0.00007 0.00504 0.00025 0.00516 2.02520 A7 2.18705 -0.00002 0.00143 0.00987 0.01130 2.19835 A8 2.07016 0.00001 0.00050 0.00502 0.00552 2.07568 A9 2.02597 0.00000 -0.00193 -0.01490 -0.01683 2.00913 A10 2.12345 0.00001 -0.00087 0.00039 -0.00052 2.12294 A11 2.12838 0.00001 -0.00045 -0.00099 -0.00148 2.12690 A12 2.03135 -0.00001 0.00132 0.00061 0.00189 2.03324 A13 1.97095 -0.00003 -0.00078 0.01205 0.01130 1.98226 A14 1.90992 0.00003 0.00282 0.01580 0.01862 1.92854 A15 1.91618 -0.00007 0.00955 -0.00207 0.00755 1.92373 A16 1.89235 -0.00001 -0.00611 -0.00627 -0.01261 1.87975 A17 1.91138 0.00008 -0.00701 -0.01715 -0.02425 1.88713 A18 1.85959 0.00000 0.00153 -0.00319 -0.00207 1.85753 A19 1.97088 0.00011 -0.01107 -0.02084 -0.03214 1.93874 A20 1.92049 -0.00009 0.00849 0.00375 0.01242 1.93290 A21 1.91508 -0.00004 -0.00086 -0.02288 -0.02392 1.89116 A22 1.89810 0.00004 -0.00506 0.01582 0.01073 1.90883 A23 1.90755 -0.00002 0.00209 0.00928 0.01058 1.91814 A24 1.84758 -0.00001 0.00765 0.01775 0.02527 1.87285 D1 -3.13489 -0.00002 -0.00534 0.06884 0.06341 -3.07148 D2 -0.00582 -0.00002 0.00315 0.02906 0.03226 0.02644 D3 0.00994 0.00002 0.00914 -0.01664 -0.00755 0.00239 D4 3.13901 0.00002 0.01763 -0.05642 -0.03870 3.10031 D5 2.07677 0.00002 -0.00597 -0.15919 -0.16526 1.91151 D6 -2.09684 0.00001 -0.01226 -0.14806 -0.16034 -2.25719 D7 -0.06166 -0.00001 -0.00336 -0.14395 -0.14734 -0.20899 D8 -1.05265 0.00002 -0.01415 -0.12050 -0.13466 -1.18731 D9 1.05691 0.00001 -0.02045 -0.10937 -0.12974 0.92717 D10 3.09210 -0.00001 -0.01155 -0.10526 -0.11673 2.97537 D11 -3.13291 0.00006 0.00252 -0.00431 -0.00178 -3.13469 D12 0.00809 0.00007 -0.00496 0.02008 0.01513 0.02322 D13 0.00397 0.00002 0.00435 -0.00821 -0.00387 0.00010 D14 -3.13822 0.00003 -0.00313 0.01618 0.01304 -3.12518 D15 -3.01037 0.00031 0.02199 0.32984 0.35151 -2.65886 D16 1.14841 0.00025 0.02998 0.32116 0.35111 1.49952 D17 -0.87772 0.00034 0.01634 0.31080 0.32749 -0.55023 D18 0.13583 0.00035 0.02020 0.33361 0.35348 0.48931 D19 -1.98857 0.00028 0.02819 0.32492 0.35308 -1.63550 D20 2.26848 0.00038 0.01455 0.31457 0.32946 2.59794 D21 3.11661 -0.00001 0.13453 0.00920 0.14371 -3.02286 D22 -1.02959 -0.00002 0.13427 0.01135 0.14553 -0.88406 D23 0.97975 -0.00002 0.14173 0.04609 0.18792 1.16767 D24 0.99708 -0.00002 0.13574 -0.01421 0.12164 1.11872 D25 3.13406 -0.00003 0.13548 -0.01206 0.12346 -3.02567 D26 -1.13978 -0.00004 0.14294 0.02268 0.16585 -0.97393 D27 -1.02546 -0.00006 0.14119 0.00237 0.14342 -0.88204 D28 1.11152 -0.00007 0.14093 0.00452 0.14523 1.25675 D29 3.12086 -0.00007 0.14838 0.03926 0.18763 -2.97470 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.809511 0.001800 NO RMS Displacement 0.182114 0.001200 NO Predicted change in Energy=-1.539422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.986535 -1.133914 -3.582915 2 6 0 -5.253797 -1.752778 -2.650626 3 1 0 -7.055481 -0.985106 -3.469392 4 6 0 -1.495041 -1.155738 -1.819389 5 6 0 -0.575340 -1.007312 -0.868271 6 6 0 -3.744065 -1.928367 -2.685513 7 6 0 -2.992213 -1.066862 -1.628217 8 1 0 -3.474421 -2.981309 -2.512245 9 1 0 -3.354529 -1.667413 -3.678174 10 1 0 -3.331879 -0.026183 -1.698784 11 1 0 -3.232755 -1.420437 -0.619930 12 1 0 -5.524297 -0.699850 -4.465878 13 1 0 -5.759124 -2.136437 -1.766096 14 1 0 -1.170680 -1.354181 -2.838652 15 1 0 0.486228 -1.079461 -1.086112 16 1 0 -0.846360 -0.822665 0.168429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337558 0.000000 3 H 1.085208 2.122678 0.000000 4 C 4.825352 3.895594 5.802596 0.000000 5 C 6.055275 5.061667 6.982733 1.331355 0.000000 6 C 2.542667 1.520309 3.531244 2.530857 3.767165 7 C 3.576494 2.574988 4.461699 1.511942 2.534233 8 H 3.296956 2.166706 4.210101 2.780414 3.873498 9 H 2.687220 2.161101 3.769108 2.678543 4.006892 10 H 3.438636 2.753344 4.233178 2.159725 3.041525 11 H 4.055204 2.884230 4.787711 2.128008 2.700778 12 H 1.087060 2.115884 1.849022 4.842173 6.126131 13 H 2.087486 1.088551 2.430499 4.375730 5.380765 14 H 4.878003 4.106833 5.930003 1.087882 2.087379 15 H 6.937842 5.987399 7.909886 2.113987 1.086087 16 H 6.371096 5.313914 7.198147 2.117343 1.087333 6 7 8 9 10 6 C 0.000000 7 C 1.557353 0.000000 8 H 1.100644 2.163130 0.000000 9 H 1.097821 2.166624 1.760706 0.000000 10 H 2.182163 1.096981 3.068355 2.571407 0.000000 11 H 2.187707 1.095225 2.464868 3.070616 1.765700 12 H 2.801460 3.820794 3.636444 2.502908 3.594069 13 H 2.224654 2.969647 2.547629 3.107749 3.217021 14 H 2.641108 2.205830 2.839244 2.360532 2.780946 15 H 4.601533 3.520452 4.619266 4.670748 4.007830 16 H 4.214767 2.809315 4.330411 4.669140 3.209155 11 12 13 14 15 11 H 0.000000 12 H 4.534503 0.000000 13 H 2.865116 3.067205 0.000000 14 H 3.029731 4.693612 4.776622 0.000000 15 H 3.763565 6.906035 6.370557 2.427388 0.000000 16 H 2.583355 6.585968 5.440922 3.070867 1.848135 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 -2.958705 0.170391 0.417942 2 6 0 -1.957931 -0.340422 -0.307718 3 1 0 -3.879568 -0.376369 0.593272 4 6 0 1.850056 0.383892 0.079918 5 6 0 3.081709 -0.120737 0.109705 6 6 0 -0.604688 0.315067 -0.532234 7 6 0 0.565002 -0.403069 0.203601 8 1 0 -0.360972 0.338259 -1.605305 9 1 0 -0.628887 1.360070 -0.196685 10 1 0 0.297647 -0.547426 1.257664 11 1 0 0.725240 -1.395625 -0.230764 12 1 0 -2.860658 1.133018 0.913356 13 1 0 -2.091263 -1.325378 -0.751596 14 1 0 1.724202 1.458116 -0.037096 15 1 0 3.959261 0.512904 0.020335 16 1 0 3.262339 -1.188303 0.209546 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0227183 1.3085340 1.2927442 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5447293660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990981 0.133998 0.000145 0.000788 Ang= 15.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608515397 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 0.006345255 0.000707437 0.004485580 2 6 0.005531063 0.001695311 -0.002322087 3 1 -0.001174318 -0.001537355 -0.000493181 4 6 -0.002122167 0.001769779 -0.000641495 5 6 0.000483372 -0.001914410 0.001305004 6 6 -0.004425872 0.003740584 0.003353955 7 6 0.000691693 -0.007979547 -0.002949253 8 1 -0.001582933 0.000479839 -0.000737511 9 1 -0.002297319 0.000416457 -0.000847982 10 1 -0.000267772 0.000876324 -0.001233950 11 1 -0.003280803 0.002051290 0.001738904 12 1 -0.000353735 -0.000732849 -0.001930323 13 1 0.000011250 -0.001382546 0.001890838 14 1 0.002026126 0.000956597 -0.002446060 15 1 0.000489442 0.000499673 -0.000061137 16 1 -0.000073282 0.000353416 0.000888698 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979547 RMS 0.002445893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010394715 RMS 0.002001305 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.49D-05 DEPred=-1.54D-04 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 2.4660D+00 3.0900D+00 Trust test= 5.51D-01 RLast= 1.03D+00 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00239 0.00433 0.01350 0.02219 Eigenvalues --- 0.02682 0.02693 0.03075 0.03225 0.03926 Eigenvalues --- 0.04234 0.05336 0.05937 0.09174 0.10047 Eigenvalues --- 0.11277 0.12977 0.15425 0.15981 0.15983 Eigenvalues --- 0.16009 0.16017 0.16327 0.20510 0.21991 Eigenvalues --- 0.22158 0.22672 0.28919 0.34675 0.36068 Eigenvalues --- 0.37117 0.37218 0.37230 0.37230 0.37232 Eigenvalues --- 0.37238 0.37277 0.37586 0.41146 0.42812 Eigenvalues --- 0.53973 0.59104 RFO step: Lambda=-7.32006807D-04 EMin= 2.99968348D-04 Quartic linear search produced a step of -0.39544. Iteration 1 RMS(Cart)= 0.05741212 RMS(Int)= 0.00116915 Iteration 2 RMS(Cart)= 0.00182632 RMS(Int)= 0.00005701 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00005700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52762 -0.00480 -0.00306 0.00108 -0.00198 2.52564 R2 2.05075 0.00089 0.00120 -0.00073 0.00047 2.05121 R3 2.05425 0.00112 0.00105 -0.00040 0.00065 2.05489 R4 2.87297 -0.01039 -0.01201 0.00465 -0.00736 2.86561 R5 2.05706 0.00202 0.00253 -0.00134 0.00118 2.05825 R6 2.51590 0.00203 0.00133 -0.00098 0.00035 2.51625 R7 2.85716 0.00082 0.00230 -0.00192 0.00038 2.85754 R8 2.05580 0.00272 0.00269 -0.00109 0.00160 2.05740 R9 2.05241 0.00046 0.00043 -0.00016 0.00027 2.05268 R10 2.05476 0.00093 0.00112 -0.00062 0.00049 2.05526 R11 2.94297 -0.00517 -0.01200 0.00959 -0.00241 2.94056 R12 2.07992 -0.00096 0.00038 -0.00139 -0.00101 2.07890 R13 2.07458 0.00005 0.00018 -0.00011 0.00007 2.07465 R14 2.07299 0.00099 0.00149 -0.00106 0.00043 2.07343 R15 2.06968 0.00166 0.00282 -0.00235 0.00047 2.07015 A1 2.12956 -0.00076 -0.00099 0.00040 -0.00053 2.12903 A2 2.11525 0.00120 0.00303 -0.00127 0.00182 2.11707 A3 2.03651 -0.00028 -0.00130 0.00151 0.00026 2.03677 A4 2.19131 -0.00222 -0.00183 0.00080 -0.00105 2.19026 A5 2.06591 0.00229 0.00414 -0.00272 0.00139 2.06731 A6 2.02520 -0.00005 -0.00204 0.00232 0.00025 2.02546 A7 2.19835 -0.00185 -0.00447 0.00287 -0.00160 2.19675 A8 2.07568 -0.00033 -0.00218 0.00192 -0.00027 2.07541 A9 2.00913 0.00218 0.00666 -0.00483 0.00182 2.01095 A10 2.12294 0.00007 0.00020 -0.00007 0.00014 2.12308 A11 2.12690 0.00013 0.00059 -0.00055 0.00005 2.12694 A12 2.03324 -0.00019 -0.00075 0.00063 -0.00011 2.03313 A13 1.98226 -0.00225 -0.00447 0.00172 -0.00276 1.97949 A14 1.92854 -0.00059 -0.00736 0.00638 -0.00099 1.92755 A15 1.92373 -0.00062 -0.00299 0.00282 -0.00019 1.92354 A16 1.87975 0.00151 0.00498 -0.00574 -0.00067 1.87908 A17 1.88713 0.00225 0.00959 -0.00662 0.00300 1.89013 A18 1.85753 -0.00007 0.00082 0.00100 0.00197 1.85949 A19 1.93874 0.00397 0.01271 -0.00814 0.00464 1.94339 A20 1.93290 -0.00157 -0.00491 0.00175 -0.00323 1.92968 A21 1.89116 0.00069 0.00946 -0.00585 0.00366 1.89482 A22 1.90883 -0.00139 -0.00424 -0.00066 -0.00489 1.90394 A23 1.91814 -0.00173 -0.00419 0.00576 0.00186 1.91999 A24 1.87285 -0.00011 -0.00999 0.00774 -0.00220 1.87065 D1 -3.07148 -0.00185 -0.02507 -0.00577 -0.03082 -3.10230 D2 0.02644 -0.00124 -0.01276 0.00569 -0.00709 0.01935 D3 0.00239 0.00112 0.00299 0.00592 0.00893 0.01131 D4 3.10031 0.00173 0.01530 0.01738 0.03265 3.13296 D5 1.91151 0.00092 0.06535 -0.03053 0.03486 1.94638 D6 -2.25719 0.00086 0.06341 -0.03207 0.03134 -2.22584 D7 -0.20899 0.00004 0.05826 -0.02523 0.03304 -0.17595 D8 -1.18731 0.00027 0.05325 -0.04164 0.01162 -1.17569 D9 0.92717 0.00022 0.05130 -0.04318 0.00810 0.93527 D10 2.97537 -0.00061 0.04616 -0.03634 0.00980 2.98516 D11 -3.13469 0.00052 0.00070 0.01401 0.01471 -3.11998 D12 0.02322 -0.00010 -0.00598 0.01343 0.00744 0.03066 D13 0.00010 0.00038 0.00153 0.00643 0.00796 0.00806 D14 -3.12518 -0.00024 -0.00516 0.00585 0.00070 -3.12448 D15 -2.65886 0.00051 -0.13900 0.22616 0.08727 -2.57159 D16 1.49952 0.00065 -0.13884 0.23137 0.09254 1.59205 D17 -0.55023 0.00127 -0.12950 0.22449 0.09486 -0.45537 D18 0.48931 0.00066 -0.13978 0.23346 0.09380 0.58311 D19 -1.63550 0.00079 -0.13962 0.23867 0.09906 -1.53643 D20 2.59794 0.00141 -0.13028 0.23180 0.10139 2.69933 D21 -3.02286 0.00025 -0.05683 0.02425 -0.03257 -3.05543 D22 -0.88406 -0.00004 -0.05755 0.02060 -0.03690 -0.92097 D23 1.16767 -0.00201 -0.07431 0.03298 -0.04138 1.12630 D24 1.11872 0.00140 -0.04810 0.01913 -0.02901 1.08971 D25 -3.02567 0.00111 -0.04882 0.01549 -0.03334 -3.05901 D26 -0.97393 -0.00087 -0.06559 0.02786 -0.03782 -1.01175 D27 -0.88204 -0.00041 -0.05671 0.02418 -0.03248 -0.91452 D28 1.25675 -0.00070 -0.05743 0.02054 -0.03681 1.21995 D29 -2.97470 -0.00268 -0.07420 0.03292 -0.04128 -3.01598 Item Value Threshold Converged? Maximum Force 0.010395 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.235528 0.001800 NO RMS Displacement 0.057429 0.001200 NO Predicted change in Energy=-5.658785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.000227 -1.164226 -3.576577 2 6 0 -5.246450 -1.737702 -2.633600 3 1 0 -7.072997 -1.045247 -3.461589 4 6 0 -1.485869 -1.132674 -1.823285 5 6 0 -0.579745 -1.063834 -0.850042 6 6 0 -3.739891 -1.901038 -2.689358 7 6 0 -2.984031 -1.025962 -1.648066 8 1 0 -3.460239 -2.949755 -2.509850 9 1 0 -3.367404 -1.645087 -3.689877 10 1 0 -3.310752 0.016432 -1.750713 11 1 0 -3.240133 -1.346816 -0.632423 12 1 0 -5.559972 -0.769777 -4.489281 13 1 0 -5.734935 -2.109698 -1.733985 14 1 0 -1.147135 -1.265694 -2.849394 15 1 0 0.484619 -1.129634 -1.056680 16 1 0 -0.865126 -0.947301 0.192953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336511 0.000000 3 H 1.085456 2.121635 0.000000 4 C 4.842980 3.894180 5.823031 0.000000 5 C 6.068418 5.041162 6.998775 1.331541 0.000000 6 C 2.537552 1.516413 3.526800 2.533985 3.751069 7 C 3.582697 2.568345 4.473130 1.512143 2.533548 8 H 3.282919 2.162160 4.193445 2.769710 3.822160 9 H 2.678772 2.157571 3.760764 2.699427 4.021636 10 H 3.458469 2.757427 4.267171 2.157756 3.071903 11 H 4.039740 2.860561 4.773465 2.131068 2.684233 12 H 1.087402 2.116301 1.849670 4.882371 6.175208 13 H 2.087928 1.089176 2.430655 4.360862 5.333964 14 H 4.908319 4.132039 5.961478 1.088731 2.088082 15 H 6.957320 5.975080 7.931474 2.114359 1.086231 16 H 6.373828 5.273532 7.204370 2.117759 1.087595 6 7 8 9 10 6 C 0.000000 7 C 1.556076 0.000000 8 H 1.100107 2.161117 0.000000 9 H 1.097859 2.167783 1.761601 0.000000 10 H 2.177592 1.097210 3.065437 2.554254 0.000000 11 H 2.188127 1.095475 2.478425 3.074603 1.764655 12 H 2.798601 3.843645 3.616535 2.492502 3.629996 13 H 2.221819 2.957929 2.545959 3.105894 3.224496 14 H 2.674258 2.207905 2.881284 2.404152 2.744483 15 H 4.594256 3.520229 4.581097 4.694411 4.024922 16 H 4.181101 2.808077 4.248480 4.671688 3.269207 11 12 13 14 15 11 H 0.000000 12 H 4.537618 0.000000 13 H 2.831866 3.068820 0.000000 14 H 3.049948 4.733740 4.796289 0.000000 15 H 3.755122 6.960555 6.332624 2.427953 0.000000 16 H 2.545883 6.632979 5.364634 3.071934 1.848415 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 -2.973642 0.174177 0.372038 2 6 0 -1.944378 -0.361865 -0.290937 3 1 0 -3.899938 -0.368623 0.531911 4 6 0 1.856381 0.393504 0.094139 5 6 0 3.079124 -0.132737 0.062960 6 6 0 -0.600879 0.303642 -0.518133 7 6 0 0.564746 -0.375685 0.257242 8 1 0 -0.342171 0.291783 -1.587322 9 1 0 -0.644958 1.359016 -0.218903 10 1 0 0.293436 -0.452852 1.317575 11 1 0 0.716974 -1.395450 -0.112856 12 1 0 -2.911499 1.171464 0.800992 13 1 0 -2.054366 -1.367506 -0.694540 14 1 0 1.745681 1.473208 0.008581 15 1 0 3.964474 0.488449 -0.037943 16 1 0 3.244263 -1.205712 0.128654 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3860956 1.3087181 1.2899028 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6248837339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015842 0.000827 -0.000291 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609475736 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.004854296 -0.000236394 0.002734113 2 6 0.004170276 0.000223338 -0.002441189 3 1 -0.000869119 -0.000783025 -0.000170766 4 6 -0.002838923 0.002191081 -0.000718835 5 6 0.000434520 -0.001723398 0.001173094 6 6 -0.002876643 0.003702528 0.003627725 7 6 0.001576022 -0.007503425 -0.002601451 8 1 -0.001496516 0.000055791 -0.000727605 9 1 -0.001940292 0.000239939 -0.000703482 10 1 -0.000110903 0.000980946 -0.001145124 11 1 -0.002781702 0.001734621 0.001470745 12 1 -0.000264915 -0.000018410 -0.001149361 13 1 0.000252240 -0.000459145 0.001902083 14 1 0.001576223 0.001183184 -0.001972188 15 1 0.000404937 0.000031319 0.000053456 16 1 -0.000089502 0.000381049 0.000668784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503425 RMS 0.002094705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008194726 RMS 0.001607343 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.60D-04 DEPred=-5.66D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 4.1474D+00 8.0471D-01 Trust test= 1.70D+00 RLast= 2.68D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00202 0.00270 0.01490 0.02222 Eigenvalues --- 0.02674 0.02683 0.03142 0.03850 0.04099 Eigenvalues --- 0.04223 0.05201 0.05366 0.08871 0.09991 Eigenvalues --- 0.11112 0.13018 0.15398 0.15965 0.15987 Eigenvalues --- 0.15989 0.16013 0.16196 0.19887 0.20872 Eigenvalues --- 0.22071 0.22300 0.27244 0.30202 0.34709 Eigenvalues --- 0.37103 0.37136 0.37229 0.37230 0.37231 Eigenvalues --- 0.37234 0.37270 0.37359 0.37599 0.42208 Eigenvalues --- 0.53882 0.54475 RFO step: Lambda=-8.01166354D-04 EMin= 1.73855484D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11995794 RMS(Int)= 0.02979061 Iteration 2 RMS(Cart)= 0.04617011 RMS(Int)= 0.00109803 Iteration 3 RMS(Cart)= 0.00150843 RMS(Int)= 0.00020301 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00020301 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52564 -0.00354 -0.00396 -0.00376 -0.00772 2.51792 R2 2.05121 0.00076 0.00094 0.00151 0.00245 2.05366 R3 2.05489 0.00085 0.00129 0.00124 0.00253 2.05742 R4 2.86561 -0.00819 -0.01472 -0.01560 -0.03032 2.83528 R5 2.05825 0.00161 0.00236 0.00323 0.00559 2.06384 R6 2.51625 0.00183 0.00070 0.00166 0.00236 2.51861 R7 2.85754 -0.00056 0.00076 -0.00751 -0.00675 2.85078 R8 2.05740 0.00220 0.00321 0.00393 0.00714 2.06454 R9 2.05268 0.00038 0.00055 0.00076 0.00131 2.05399 R10 2.05526 0.00071 0.00099 0.00100 0.00199 2.05725 R11 2.94056 -0.00448 -0.00482 -0.01206 -0.01689 2.92367 R12 2.07890 -0.00055 -0.00203 -0.00025 -0.00228 2.07663 R13 2.07465 0.00004 0.00015 0.00019 0.00034 2.07499 R14 2.07343 0.00107 0.00087 0.00340 0.00427 2.07769 R15 2.07015 0.00151 0.00095 0.00261 0.00356 2.07371 A1 2.12903 -0.00060 -0.00107 -0.00193 -0.00374 2.12529 A2 2.11707 0.00093 0.00364 0.00344 0.00634 2.12341 A3 2.03677 -0.00030 0.00052 -0.00222 -0.00244 2.03432 A4 2.19026 -0.00175 -0.00209 -0.00193 -0.00418 2.18608 A5 2.06731 0.00195 0.00279 0.00538 0.00801 2.07532 A6 2.02546 -0.00020 0.00051 -0.00437 -0.00403 2.02143 A7 2.19675 -0.00159 -0.00320 -0.00659 -0.00981 2.18694 A8 2.07541 -0.00008 -0.00055 0.00228 0.00172 2.07713 A9 2.01095 0.00167 0.00364 0.00439 0.00802 2.01897 A10 2.12308 0.00012 0.00029 0.00161 0.00187 2.12495 A11 2.12694 0.00003 0.00009 -0.00101 -0.00094 2.12600 A12 2.03313 -0.00015 -0.00023 -0.00064 -0.00089 2.03224 A13 1.97949 -0.00176 -0.00553 -0.00589 -0.01142 1.96807 A14 1.92755 -0.00070 -0.00198 -0.00950 -0.01150 1.91605 A15 1.92354 -0.00058 -0.00037 -0.00452 -0.00482 1.91872 A16 1.87908 0.00146 -0.00134 0.00754 0.00603 1.88510 A17 1.89013 0.00185 0.00601 0.01214 0.01810 1.90823 A18 1.85949 -0.00010 0.00393 0.00126 0.00504 1.86453 A19 1.94339 0.00330 0.00929 0.01487 0.02390 1.96728 A20 1.92968 -0.00148 -0.00645 -0.01379 -0.02002 1.90966 A21 1.89482 0.00068 0.00732 0.01442 0.02138 1.91620 A22 1.90394 -0.00095 -0.00978 -0.00629 -0.01596 1.88798 A23 1.91999 -0.00163 0.00371 -0.00307 0.00000 1.91999 A24 1.87065 -0.00006 -0.00440 -0.00694 -0.01128 1.85937 D1 -3.10230 -0.00081 -0.06163 0.03446 -0.02716 -3.12945 D2 0.01935 -0.00075 -0.01418 -0.02314 -0.03732 -0.01797 D3 0.01131 0.00046 0.01785 0.00337 0.02122 0.03254 D4 3.13296 0.00052 0.06530 -0.05423 0.01106 -3.13917 D5 1.94638 0.00048 0.06973 -0.00197 0.06773 2.01411 D6 -2.22584 0.00064 0.06269 -0.00324 0.05949 -2.16635 D7 -0.17595 -0.00027 0.06609 -0.01024 0.05584 -0.12011 D8 -1.17569 0.00040 0.02323 0.05430 0.07749 -1.09820 D9 0.93527 0.00055 0.01619 0.05303 0.06926 1.00453 D10 2.98516 -0.00035 0.01959 0.04603 0.06561 3.05077 D11 -3.11998 0.00002 0.02941 -0.01846 0.01094 -3.10904 D12 0.03066 -0.00029 0.01488 -0.01377 0.00110 0.03175 D13 0.00806 0.00006 0.01593 -0.01065 0.00528 0.01335 D14 -3.12448 -0.00025 0.00140 -0.00597 -0.00456 -3.12904 D15 -2.57159 0.00072 0.17454 0.10319 0.27748 -2.29411 D16 1.59205 0.00071 0.18507 0.11057 0.29561 1.88766 D17 -0.45537 0.00122 0.18972 0.11827 0.30826 -0.14711 D18 0.58311 0.00069 0.18760 0.09565 0.28301 0.86612 D19 -1.53643 0.00068 0.19813 0.10303 0.30114 -1.23530 D20 2.69933 0.00119 0.20278 0.11073 0.31379 3.01312 D21 -3.05543 0.00029 -0.06514 0.01024 -0.05484 -3.11027 D22 -0.92097 -0.00006 -0.07380 -0.00164 -0.07549 -0.99645 D23 1.12630 -0.00163 -0.08275 -0.01551 -0.09826 1.02804 D24 1.08971 0.00128 -0.05803 0.02075 -0.03716 1.05255 D25 -3.05901 0.00093 -0.06669 0.00887 -0.05781 -3.11682 D26 -1.01175 -0.00064 -0.07564 -0.00499 -0.08058 -1.09233 D27 -0.91452 -0.00029 -0.06495 0.00932 -0.05564 -0.97016 D28 1.21995 -0.00063 -0.07361 -0.00256 -0.07630 1.14365 D29 -3.01598 -0.00220 -0.08256 -0.01643 -0.09907 -3.11504 Item Value Threshold Converged? Maximum Force 0.008195 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.687232 0.001800 NO RMS Displacement 0.159092 0.001200 NO Predicted change in Energy=-2.111251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.009842 -1.249600 -3.555699 2 6 0 -5.214315 -1.712264 -2.592143 3 1 0 -7.084113 -1.160973 -3.417437 4 6 0 -1.468951 -1.042970 -1.838052 5 6 0 -0.617065 -1.210552 -0.826848 6 6 0 -3.723973 -1.853197 -2.692749 7 6 0 -2.967656 -0.932185 -1.706157 8 1 0 -3.433317 -2.891242 -2.479281 9 1 0 -3.395683 -1.635500 -3.717697 10 1 0 -3.275957 0.105135 -1.900437 11 1 0 -3.267713 -1.159304 -0.675342 12 1 0 -5.618658 -0.958376 -4.529104 13 1 0 -5.655044 -1.993462 -1.633265 14 1 0 -1.075621 -0.959052 -2.853840 15 1 0 0.457391 -1.253503 -0.985278 16 1 0 -0.959771 -1.310969 0.201560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332427 0.000000 3 H 1.086752 2.116879 0.000000 4 C 4.859290 3.878705 5.834246 0.000000 5 C 6.044022 4.950019 6.966802 1.332790 0.000000 6 C 2.516786 1.500367 3.506407 2.544032 3.680687 7 C 3.574417 2.537907 4.463860 1.508570 2.525064 8 H 3.239159 2.138850 4.147563 2.772367 3.672401 9 H 2.647450 2.140136 3.730931 2.756167 4.032160 10 H 3.471214 2.745656 4.290265 2.141800 3.154891 11 H 3.977924 2.787320 4.699362 2.144988 2.655469 12 H 1.088740 2.117465 1.850516 4.946613 6.227859 13 H 2.091642 1.092137 2.432806 4.297528 5.161830 14 H 4.992351 4.214807 6.038245 1.092509 2.093376 15 H 6.959324 5.912760 7.924535 2.117155 1.086923 16 H 6.294758 5.105581 7.115280 2.119223 1.088647 6 7 8 9 10 6 C 0.000000 7 C 1.547140 0.000000 8 H 1.098903 2.156958 0.000000 9 H 1.098037 2.173512 1.764080 0.000000 10 H 2.159523 1.099467 3.055830 2.519242 0.000000 11 H 2.181648 1.097359 2.506238 3.082055 1.760606 12 H 2.786169 3.872665 3.565594 2.461401 3.678205 13 H 2.207083 2.890273 2.541225 3.094787 3.183637 14 H 2.799860 2.213074 3.071219 2.566422 2.623539 15 H 4.556193 3.514805 4.477929 4.739011 4.076923 16 H 4.038793 2.795436 3.975249 4.625967 3.433433 11 12 13 14 15 11 H 0.000000 12 H 4.518716 0.000000 13 H 2.704216 3.075486 0.000000 14 H 3.096970 4.842076 4.850869 0.000000 15 H 3.739162 7.040183 6.191066 2.434821 0.000000 16 H 2.473572 6.648965 5.087040 3.077781 1.849387 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 -2.984392 0.189290 0.252792 2 6 0 -1.900404 -0.414081 -0.233291 3 1 0 -3.906188 -0.354722 0.440866 4 6 0 1.867860 0.425419 0.140578 5 6 0 3.040695 -0.176820 -0.054602 6 6 0 -0.586259 0.255753 -0.507966 7 6 0 0.556704 -0.278665 0.387398 8 1 0 -0.299367 0.095907 -1.556646 9 1 0 -0.682094 1.340397 -0.366376 10 1 0 0.261295 -0.143409 1.437763 11 1 0 0.680121 -1.358251 0.234236 12 1 0 -2.997557 1.257184 0.464410 13 1 0 -1.937738 -1.487474 -0.431272 14 1 0 1.826893 1.517155 0.143783 15 1 0 3.957429 0.389214 -0.198150 16 1 0 3.131986 -1.261379 -0.078067 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6034459 1.3257718 1.3034905 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3533801613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998328 0.057788 0.001637 -0.000031 Ang= 6.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611341452 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.001024039 -0.000689321 -0.001299306 2 6 -0.000983736 0.000644736 0.001435117 3 1 -0.000053102 0.000318123 -0.000134606 4 6 -0.002021849 0.001243356 0.000173273 5 6 0.000583163 -0.001128712 0.000293731 6 6 0.002045889 -0.000302635 0.001028420 7 6 0.002032996 -0.000750654 -0.001233183 8 1 0.000153269 -0.000762821 -0.000574730 9 1 -0.000296183 -0.000052766 -0.000044674 10 1 -0.000129651 0.000393803 -0.000377870 11 1 -0.000140358 0.000219978 0.000306478 12 1 -0.000093601 0.000273223 0.000208940 13 1 0.000142949 -0.000064480 -0.000149377 14 1 -0.000157415 0.000679089 0.000454573 15 1 -0.000020898 -0.000496327 0.000031279 16 1 -0.000037432 0.000475408 -0.000118064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045889 RMS 0.000771282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047317 RMS 0.000476286 Search for a local minimum. Step number 12 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 11 12 DE= -1.87D-03 DEPred=-2.11D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 4.1474D+00 2.3439D+00 Trust test= 8.84D-01 RLast= 7.81D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00216 0.00286 0.01518 0.02221 Eigenvalues --- 0.02674 0.02687 0.03101 0.03854 0.04059 Eigenvalues --- 0.04359 0.04911 0.05352 0.08487 0.10073 Eigenvalues --- 0.11064 0.12934 0.15364 0.15905 0.15984 Eigenvalues --- 0.15987 0.16016 0.16197 0.18932 0.20877 Eigenvalues --- 0.22094 0.22283 0.26954 0.30381 0.34714 Eigenvalues --- 0.37031 0.37148 0.37229 0.37230 0.37231 Eigenvalues --- 0.37234 0.37267 0.37437 0.37632 0.42385 Eigenvalues --- 0.53718 0.54982 RFO step: Lambda=-7.07292845D-04 EMin= 2.60521562D-04 Quartic linear search produced a step of 0.28422. Iteration 1 RMS(Cart)= 0.10108793 RMS(Int)= 0.04478928 Iteration 2 RMS(Cart)= 0.07559034 RMS(Int)= 0.00273431 Iteration 3 RMS(Cart)= 0.00382960 RMS(Int)= 0.00008814 Iteration 4 RMS(Cart)= 0.00000632 RMS(Int)= 0.00008793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51792 0.00155 -0.00219 0.00752 0.00533 2.52325 R2 2.05366 0.00006 0.00070 -0.00199 -0.00129 2.05237 R3 2.05742 -0.00015 0.00072 -0.00211 -0.00139 2.05603 R4 2.83528 0.00205 -0.00862 0.02728 0.01866 2.85395 R5 2.06384 -0.00017 0.00159 -0.00490 -0.00331 2.06053 R6 2.51861 0.00064 0.00067 -0.00138 -0.00071 2.51790 R7 2.85078 -0.00177 -0.00192 -0.00552 -0.00744 2.84335 R8 2.06454 -0.00043 0.00203 -0.00582 -0.00379 2.06076 R9 2.05399 -0.00001 0.00037 -0.00088 -0.00051 2.05348 R10 2.05725 -0.00014 0.00057 -0.00223 -0.00167 2.05558 R11 2.92367 0.00013 -0.00480 0.02159 0.01679 2.94046 R12 2.07663 0.00065 -0.00065 0.00021 -0.00044 2.07619 R13 2.07499 -0.00006 0.00010 -0.00067 -0.00057 2.07442 R14 2.07769 0.00047 0.00121 -0.00195 -0.00074 2.07695 R15 2.07371 0.00028 0.00101 -0.00501 -0.00400 2.06971 A1 2.12529 0.00027 -0.00106 0.00342 0.00226 2.12755 A2 2.12341 -0.00004 0.00180 -0.00487 -0.00316 2.12024 A3 2.03432 -0.00023 -0.00069 0.00162 0.00083 2.03515 A4 2.18608 0.00021 -0.00119 0.00301 0.00157 2.18765 A5 2.07532 0.00000 0.00228 -0.00652 -0.00449 2.07082 A6 2.02143 -0.00020 -0.00114 0.00461 0.00321 2.02465 A7 2.18694 0.00022 -0.00279 0.00968 0.00689 2.19383 A8 2.07713 -0.00004 0.00049 0.00222 0.00271 2.07983 A9 2.01897 -0.00017 0.00228 -0.01182 -0.00954 2.00943 A10 2.12495 0.00020 0.00053 0.00051 0.00104 2.12599 A11 2.12600 -0.00022 -0.00027 -0.00209 -0.00236 2.12364 A12 2.03224 0.00002 -0.00025 0.00158 0.00132 2.03355 A13 1.96807 -0.00022 -0.00325 0.00568 0.00243 1.97050 A14 1.91605 -0.00006 -0.00327 0.01351 0.01024 1.92628 A15 1.91872 -0.00012 -0.00137 0.00304 0.00169 1.92041 A16 1.88510 0.00042 0.00171 -0.00546 -0.00383 1.88128 A17 1.90823 0.00023 0.00514 -0.01499 -0.00987 1.89835 A18 1.86453 -0.00024 0.00143 -0.00241 -0.00107 1.86345 A19 1.96728 0.00051 0.00679 -0.01854 -0.01186 1.95542 A20 1.90966 -0.00007 -0.00569 0.01411 0.00852 1.91818 A21 1.91620 -0.00020 0.00608 -0.02146 -0.01551 1.90070 A22 1.88798 0.00004 -0.00454 0.00685 0.00234 1.89032 A23 1.91999 -0.00038 0.00000 0.00559 0.00524 1.92523 A24 1.85937 0.00007 -0.00321 0.01602 0.01283 1.87220 D1 -3.12945 0.00010 -0.00772 -0.00558 -0.01324 3.14049 D2 -0.01797 0.00032 -0.01061 0.04055 0.02988 0.01191 D3 0.03254 -0.00038 0.00603 -0.01543 -0.00934 0.02320 D4 -3.13917 -0.00017 0.00314 0.03070 0.03379 -3.10538 D5 2.01411 0.00011 0.01925 -0.01239 0.00688 2.02098 D6 -2.16635 0.00046 0.01691 -0.00612 0.01085 -2.15550 D7 -0.12011 0.00006 0.01587 0.00077 0.01668 -0.10343 D8 -1.09820 -0.00010 0.02202 -0.05707 -0.03511 -1.13331 D9 1.00453 0.00024 0.01968 -0.05081 -0.03114 0.97338 D10 3.05077 -0.00016 0.01865 -0.04392 -0.02531 3.02546 D11 -3.10904 -0.00060 0.00311 -0.00216 0.00094 -3.10810 D12 0.03175 -0.00057 0.00031 -0.00095 -0.00065 0.03111 D13 0.01335 -0.00026 0.00150 0.00337 0.00488 0.01823 D14 -3.12904 -0.00023 -0.00130 0.00458 0.00329 -3.12575 D15 -2.29411 0.00081 0.07887 0.27648 0.35519 -1.93892 D16 1.88766 0.00046 0.08402 0.27016 0.35415 2.24181 D17 -0.14711 0.00054 0.08761 0.25497 0.34274 0.19563 D18 0.86612 0.00048 0.08044 0.27098 0.35128 1.21740 D19 -1.23530 0.00013 0.08559 0.26467 0.35024 -0.88505 D20 3.01312 0.00021 0.08918 0.24947 0.33883 -2.93124 D21 -3.11027 -0.00018 -0.01559 0.01864 0.00306 -3.10721 D22 -0.99645 0.00009 -0.02146 0.02929 0.00781 -0.98865 D23 1.02804 -0.00001 -0.02793 0.05534 0.02744 1.05547 D24 1.05255 -0.00025 -0.01056 0.00179 -0.00874 1.04381 D25 -3.11682 0.00002 -0.01643 0.01244 -0.00399 -3.12081 D26 -1.09233 -0.00008 -0.02290 0.03848 0.01564 -1.07669 D27 -0.97016 -0.00032 -0.01582 0.01560 -0.00024 -0.97040 D28 1.14365 -0.00005 -0.02168 0.02626 0.00451 1.14816 D29 -3.11504 -0.00015 -0.02816 0.05230 0.02414 -3.09090 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.777264 0.001800 NO RMS Displacement 0.174480 0.001200 NO Predicted change in Energy=-7.908530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.001266 -1.334531 -3.573830 2 6 0 -5.210497 -1.691264 -2.558789 3 1 0 -7.078867 -1.257829 -3.462326 4 6 0 -1.472538 -0.920055 -1.833068 5 6 0 -0.650161 -1.368293 -0.885384 6 6 0 -3.707604 -1.823590 -2.626896 7 6 0 -2.967918 -0.803042 -1.714451 8 1 0 -3.398343 -2.832619 -2.321446 9 1 0 -3.364529 -1.686528 -3.660596 10 1 0 -3.287733 0.209313 -1.998740 11 1 0 -3.253565 -0.952315 -0.667702 12 1 0 -5.597754 -1.127288 -4.562760 13 1 0 -5.667522 -1.921397 -1.595922 14 1 0 -1.056116 -0.588784 -2.784936 15 1 0 0.426653 -1.397510 -1.028324 16 1 0 -1.022528 -1.722280 0.073402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335246 0.000000 3 H 1.086066 2.120154 0.000000 4 C 4.869437 3.885071 5.848034 0.000000 5 C 5.988590 4.868395 6.926839 1.332414 0.000000 6 C 2.529179 1.510244 3.519011 2.538122 3.547975 7 C 3.597356 2.555584 4.490189 1.504634 2.525641 8 H 3.253911 2.154745 4.162671 2.757742 3.429145 9 H 2.661543 2.149791 3.744249 2.739885 3.894980 10 H 3.496802 2.760955 4.320565 2.144261 3.268821 11 H 4.017652 2.819901 4.747231 2.128656 2.645399 12 H 1.088005 2.117531 1.849781 4.950917 6.169268 13 H 2.089956 1.090388 2.432218 4.319354 5.097519 14 H 5.062905 4.304125 6.097542 1.090505 2.093020 15 H 6.913878 5.848597 7.891560 2.117192 1.086652 16 H 6.183889 4.946563 7.028253 2.116767 1.087766 6 7 8 9 10 6 C 0.000000 7 C 1.556025 0.000000 8 H 1.098672 2.161688 0.000000 9 H 1.097735 2.173782 1.762949 0.000000 10 H 2.168771 1.099074 3.061001 2.522276 0.000000 11 H 2.191738 1.095244 2.508261 3.083633 1.766977 12 H 2.793756 3.890249 3.573381 2.472639 3.700932 13 H 2.216698 2.924488 2.550663 3.101906 3.219563 14 H 2.929184 2.201553 3.276530 2.701961 2.497034 15 H 4.452984 3.513869 4.285125 4.624440 4.161761 16 H 3.809398 2.797492 3.551429 4.407833 3.627117 11 12 13 14 15 11 H 0.000000 12 H 4.549430 0.000000 13 H 2.761866 3.072069 0.000000 14 H 3.073047 4.906845 4.945168 0.000000 15 H 3.724547 6.989903 6.142931 2.436868 0.000000 16 H 2.473784 6.540697 4.939864 3.075067 1.849162 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 -2.988207 0.253589 0.103573 2 6 0 -1.885397 -0.464459 -0.122476 3 1 0 -3.928266 -0.211666 0.385297 4 6 0 1.876325 0.464014 0.162412 5 6 0 2.976055 -0.209460 -0.172782 6 6 0 -0.541509 0.099585 -0.518273 7 6 0 0.558256 -0.146536 0.554645 8 1 0 -0.199335 -0.352259 -1.459462 9 1 0 -0.624889 1.179408 -0.697301 10 1 0 0.214925 0.283708 1.505949 11 1 0 0.698707 -1.220755 0.715535 12 1 0 -2.994250 1.335875 -0.007669 13 1 0 -1.940095 -1.549579 -0.030454 14 1 0 1.904281 1.554069 0.176498 15 1 0 3.905931 0.297149 -0.416693 16 1 0 2.989848 -1.296346 -0.214286 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7131528 1.3415654 1.3248374 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4065619481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993801 0.111146 0.001382 0.001856 Ang= 12.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611214132 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.002402118 -0.001487767 0.001046237 2 6 0.001719100 -0.001896287 -0.002417081 3 1 -0.000437168 0.000159464 0.000097684 4 6 -0.000739240 0.004059896 -0.001433644 5 6 0.000364553 -0.000522857 0.000247114 6 6 -0.001365171 0.003827254 0.002004863 7 6 0.000550509 -0.004227514 -0.001581607 8 1 -0.000832567 -0.000385167 -0.000196950 9 1 -0.000916670 -0.000308544 -0.000400328 10 1 0.000283287 -0.000233362 0.000612936 11 1 -0.002706729 -0.000534062 0.000849680 12 1 -0.000043482 0.001037216 -0.000225232 13 1 0.000453067 0.001129946 0.001472211 14 1 0.001346406 -0.000269530 -0.000678913 15 1 0.000002818 -0.001354000 -0.000440529 16 1 -0.000080830 0.001005313 0.001043559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227514 RMS 0.001475742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167750 RMS 0.001003925 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 1.27D-04 DEPred=-7.91D-04 R=-1.61D-01 Trust test=-1.61D-01 RLast= 8.60D-01 DXMaxT set to 1.23D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55354. Iteration 1 RMS(Cart)= 0.09720872 RMS(Int)= 0.00438283 Iteration 2 RMS(Cart)= 0.00619984 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00001753 RMS(Int)= 0.00001579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52325 -0.00191 -0.00295 0.00000 -0.00295 2.52030 R2 2.05237 0.00046 0.00072 0.00000 0.00072 2.05308 R3 2.05603 0.00039 0.00077 0.00000 0.00077 2.05680 R4 2.85395 -0.00417 -0.01033 0.00000 -0.01033 2.84362 R5 2.06053 0.00087 0.00183 0.00000 0.00183 2.06236 R6 2.51790 0.00107 0.00039 0.00000 0.00039 2.51829 R7 2.84335 0.00076 0.00412 0.00000 0.00412 2.84746 R8 2.06076 0.00102 0.00210 0.00000 0.00210 2.06285 R9 2.05348 0.00010 0.00028 0.00000 0.00028 2.05376 R10 2.05558 0.00062 0.00092 0.00000 0.00092 2.05650 R11 2.94046 -0.00264 -0.00929 0.00000 -0.00929 2.93117 R12 2.07619 0.00006 0.00024 0.00000 0.00024 2.07643 R13 2.07442 0.00005 0.00032 0.00000 0.00032 2.07473 R14 2.07695 -0.00046 0.00041 0.00000 0.00041 2.07736 R15 2.06971 0.00159 0.00221 0.00000 0.00221 2.07192 A1 2.12755 -0.00023 -0.00125 0.00000 -0.00125 2.12630 A2 2.12024 0.00045 0.00175 0.00000 0.00175 2.12199 A3 2.03515 -0.00020 -0.00046 0.00000 -0.00046 2.03470 A4 2.18765 -0.00067 -0.00087 0.00000 -0.00081 2.18684 A5 2.07082 0.00111 0.00249 0.00000 0.00255 2.07337 A6 2.02465 -0.00044 -0.00178 0.00000 -0.00172 2.02293 A7 2.19383 -0.00154 -0.00381 0.00000 -0.00381 2.19002 A8 2.07983 -0.00035 -0.00150 0.00000 -0.00150 2.07834 A9 2.00943 0.00190 0.00528 0.00000 0.00528 2.01471 A10 2.12599 0.00013 -0.00058 0.00000 -0.00058 2.12541 A11 2.12364 -0.00003 0.00131 0.00000 0.00131 2.12495 A12 2.03355 -0.00010 -0.00073 0.00000 -0.00073 2.03283 A13 1.97050 -0.00061 -0.00134 0.00000 -0.00134 1.96915 A14 1.92628 -0.00050 -0.00567 0.00000 -0.00567 1.92062 A15 1.92041 -0.00042 -0.00093 0.00000 -0.00093 1.91948 A16 1.88128 0.00064 0.00212 0.00000 0.00213 1.88341 A17 1.89835 0.00105 0.00547 0.00000 0.00547 1.90382 A18 1.86345 -0.00010 0.00059 0.00000 0.00061 1.86406 A19 1.95542 0.00114 0.00657 0.00000 0.00658 1.96200 A20 1.91818 -0.00079 -0.00472 0.00000 -0.00473 1.91345 A21 1.90070 0.00144 0.00858 0.00000 0.00859 1.90929 A22 1.89032 -0.00002 -0.00130 0.00000 -0.00130 1.88902 A23 1.92523 -0.00179 -0.00290 0.00000 -0.00286 1.92238 A24 1.87220 -0.00006 -0.00710 0.00000 -0.00710 1.86510 D1 3.14049 0.00046 0.00733 0.00000 0.00732 -3.13538 D2 0.01191 -0.00022 -0.01654 0.00000 -0.01653 -0.00462 D3 0.02320 -0.00048 0.00517 0.00000 0.00516 0.02835 D4 -3.10538 -0.00117 -0.01870 0.00000 -0.01869 -3.12407 D5 2.02098 -0.00002 -0.00381 0.00000 -0.00381 2.01717 D6 -2.15550 0.00003 -0.00600 0.00000 -0.00601 -2.16152 D7 -0.10343 -0.00065 -0.00923 0.00000 -0.00924 -0.11267 D8 -1.13331 0.00066 0.01944 0.00000 0.01945 -1.11387 D9 0.97338 0.00071 0.01724 0.00000 0.01725 0.99063 D10 3.02546 0.00003 0.01401 0.00000 0.01402 3.03947 D11 -3.10810 -0.00164 -0.00052 0.00000 -0.00052 -3.10862 D12 0.03111 -0.00155 0.00036 0.00000 0.00036 0.03147 D13 0.01823 -0.00084 -0.00270 0.00000 -0.00270 0.01553 D14 -3.12575 -0.00075 -0.00182 0.00000 -0.00182 -3.12758 D15 -1.93892 0.00021 -0.19661 0.00000 -0.19659 -2.13551 D16 2.24181 0.00003 -0.19604 0.00000 -0.19603 2.04578 D17 0.19563 -0.00029 -0.18972 0.00000 -0.18974 0.00588 D18 1.21740 -0.00054 -0.19445 0.00000 -0.19443 1.02297 D19 -0.88505 -0.00073 -0.19387 0.00000 -0.19387 -1.07893 D20 -2.93124 -0.00105 -0.18756 0.00000 -0.18758 -3.11882 D21 -3.10721 0.00035 -0.00169 0.00000 -0.00169 -3.10890 D22 -0.98865 0.00007 -0.00432 0.00000 -0.00432 -0.99296 D23 1.05547 -0.00101 -0.01519 0.00000 -0.01519 1.04028 D24 1.04381 0.00092 0.00484 0.00000 0.00484 1.04865 D25 -3.12081 0.00065 0.00221 0.00000 0.00221 -3.11860 D26 -1.07669 -0.00044 -0.00866 0.00000 -0.00867 -1.08536 D27 -0.97040 0.00017 0.00013 0.00000 0.00014 -0.97026 D28 1.14816 -0.00011 -0.00250 0.00000 -0.00249 1.14567 D29 -3.09090 -0.00120 -0.01336 0.00000 -0.01337 -3.10427 Item Value Threshold Converged? Maximum Force 0.004168 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.424189 0.001800 NO RMS Displacement 0.096938 0.001200 NO Predicted change in Energy=-2.289028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.007829 -1.287593 -3.564319 2 6 0 -5.213008 -1.703290 -2.577318 3 1 0 -7.083586 -1.204293 -3.437149 4 6 0 -1.470345 -0.986822 -1.838568 5 6 0 -0.629687 -1.281908 -0.847558 6 6 0 -3.717040 -1.840311 -2.664835 7 6 0 -2.967481 -0.873782 -1.710940 8 1 0 -3.417312 -2.866328 -2.410247 9 1 0 -3.383332 -1.658516 -3.694872 10 1 0 -3.281660 0.153235 -1.945394 11 1 0 -3.259890 -1.066466 -0.671953 12 1 0 -5.612381 -1.033625 -4.546033 13 1 0 -5.660032 -1.961695 -1.615833 14 1 0 -1.068556 -0.790476 -2.834377 15 1 0 0.445618 -1.318337 -1.000952 16 1 0 -0.983767 -1.497808 0.158579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333685 0.000000 3 H 1.086446 2.118342 0.000000 4 C 4.863892 3.881572 5.840482 0.000000 5 C 6.025383 4.916956 6.954482 1.332622 0.000000 6 C 2.522357 1.504777 3.512068 2.541417 3.625749 7 C 3.584685 2.545797 4.475640 1.506813 2.525327 8 H 3.245777 2.145948 4.154329 2.765871 3.566965 9 H 2.653792 2.144445 3.736927 2.748920 3.978894 10 H 3.482657 2.752475 4.303819 2.142897 3.209025 11 H 3.995729 2.801897 4.720800 2.137711 2.644848 12 H 1.088412 2.117495 1.850188 4.948638 6.210281 13 H 2.090927 1.091356 2.432562 4.307373 5.133880 14 H 5.017605 4.251563 6.059304 1.091614 2.093218 15 H 6.943974 5.886694 7.914353 2.117172 1.086802 16 H 6.256626 5.041213 7.086833 2.118127 1.088254 6 7 8 9 10 6 C 0.000000 7 C 1.551107 0.000000 8 H 1.098800 2.159077 0.000000 9 H 1.097902 2.173643 1.763584 0.000000 10 H 2.163650 1.099292 3.058145 2.520606 0.000000 11 H 2.186184 1.096415 2.507180 3.082824 1.763462 12 H 2.789617 3.880566 3.569133 2.466500 3.688390 13 H 2.211415 2.905585 2.545436 3.098013 3.199717 14 H 2.854009 2.207933 3.163179 2.617658 2.564900 15 H 4.513168 3.514393 4.393702 4.694016 4.117050 16 H 3.944586 2.796361 3.793923 4.542337 3.526040 11 12 13 14 15 11 H 0.000000 12 H 4.532525 0.000000 13 H 2.730022 3.074029 0.000000 14 H 3.090986 4.861608 4.892673 0.000000 15 H 3.728602 7.024814 6.170166 2.435736 0.000000 16 H 2.461011 6.616109 5.023065 3.076572 1.849287 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 -2.988189 0.221335 0.189889 2 6 0 -1.893805 -0.439503 -0.190026 3 1 0 -3.917640 -0.292819 0.418206 4 6 0 1.870616 0.441223 0.156467 5 6 0 3.015948 -0.185856 -0.109743 6 6 0 -0.567109 0.190815 -0.517026 7 6 0 0.557312 -0.229944 0.465099 8 1 0 -0.254355 -0.094459 -1.531011 9 1 0 -0.659521 1.284794 -0.509381 10 1 0 0.239384 0.031657 1.484377 11 1 0 0.690429 -1.318021 0.442876 12 1 0 -3.000452 1.306924 0.267261 13 1 0 -1.937075 -1.527203 -0.268099 14 1 0 1.855031 1.532576 0.174553 15 1 0 3.937440 0.359668 -0.295197 16 1 0 3.078124 -1.271528 -0.151539 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2833067 1.3315572 1.3114079 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3540034979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998971 0.045336 0.000700 0.000687 Ang= 5.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997844 -0.065618 -0.000671 -0.001197 Ang= -7.53 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611567326 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000524594 -0.001115512 -0.000277552 2 6 0.000210830 -0.000408127 -0.000342497 3 1 -0.000222990 0.000243174 -0.000031107 4 6 -0.001808215 0.002475102 -0.000454126 5 6 0.000480007 -0.000866257 0.000249784 6 6 0.000572538 0.001523880 0.001532181 7 6 0.001653264 -0.002330011 -0.001378759 8 1 -0.000294722 -0.000584042 -0.000389655 9 1 -0.000592354 -0.000159113 -0.000222586 10 1 0.000061862 0.000166227 -0.000017247 11 1 -0.001204634 -0.000113746 0.000564090 12 1 -0.000069196 0.000620697 0.000032645 13 1 0.000305084 0.000439820 0.000584742 14 1 0.000436250 0.000225253 -0.000057426 15 1 0.000008261 -0.000899466 -0.000121777 16 1 -0.000060582 0.000782120 0.000329289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475102 RMS 0.000833816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104411 RMS 0.000450239 Search for a local minimum. Step number 14 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 13 12 14 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00218 0.00266 0.01531 0.02203 Eigenvalues --- 0.02678 0.02682 0.03018 0.03975 0.04175 Eigenvalues --- 0.04287 0.05008 0.05346 0.08394 0.10036 Eigenvalues --- 0.11274 0.12989 0.15367 0.15926 0.15980 Eigenvalues --- 0.15988 0.16008 0.16269 0.19094 0.20984 Eigenvalues --- 0.22104 0.22289 0.27621 0.30649 0.34789 Eigenvalues --- 0.37026 0.37154 0.37227 0.37230 0.37230 Eigenvalues --- 0.37236 0.37269 0.37479 0.37588 0.41522 Eigenvalues --- 0.53681 0.54824 RFO step: Lambda=-4.25198208D-04 EMin= 1.47472771D-03 Quartic linear search produced a step of 0.00603. Iteration 1 RMS(Cart)= 0.08084364 RMS(Int)= 0.00175738 Iteration 2 RMS(Cart)= 0.00297564 RMS(Int)= 0.00004636 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00004633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52030 -0.00001 0.00001 0.00097 0.00098 2.52128 R2 2.05308 0.00024 0.00000 0.00132 0.00131 2.05440 R3 2.05680 0.00009 0.00000 0.00024 0.00024 2.05704 R4 2.84362 -0.00077 0.00005 -0.00122 -0.00117 2.84245 R5 2.06236 0.00029 -0.00001 0.00150 0.00149 2.06386 R6 2.51829 0.00083 0.00000 0.00237 0.00237 2.52066 R7 2.84746 -0.00106 -0.00002 -0.00894 -0.00896 2.83851 R8 2.06285 0.00025 -0.00001 0.00052 0.00051 2.06336 R9 2.05376 0.00006 0.00000 0.00030 0.00030 2.05405 R10 2.05650 0.00017 0.00000 0.00036 0.00035 2.05685 R11 2.93117 -0.00110 0.00005 -0.00858 -0.00854 2.92263 R12 2.07643 0.00037 0.00000 0.00207 0.00207 2.07850 R13 2.07473 0.00000 0.00000 -0.00039 -0.00039 2.07435 R14 2.07736 0.00014 0.00000 0.00271 0.00271 2.08007 R15 2.07192 0.00088 -0.00001 0.00293 0.00292 2.07484 A1 2.12630 0.00005 0.00001 0.00141 0.00136 2.12766 A2 2.12199 0.00018 -0.00001 0.00270 0.00264 2.12464 A3 2.03470 -0.00021 0.00000 -0.00377 -0.00381 2.03088 A4 2.18684 -0.00019 0.00000 -0.00001 -0.00001 2.18683 A5 2.07337 0.00050 -0.00001 0.00531 0.00530 2.07867 A6 2.02293 -0.00031 0.00001 -0.00526 -0.00525 2.01768 A7 2.19002 -0.00050 0.00002 -0.00381 -0.00394 2.18608 A8 2.07834 -0.00011 0.00001 -0.00052 -0.00067 2.07767 A9 2.01471 0.00062 -0.00003 0.00480 0.00462 2.01933 A10 2.12541 0.00018 0.00000 0.00300 0.00300 2.12841 A11 2.12495 -0.00016 -0.00001 -0.00265 -0.00266 2.12229 A12 2.03283 -0.00002 0.00000 -0.00034 -0.00034 2.03248 A13 1.96915 -0.00042 0.00001 -0.00619 -0.00615 1.96300 A14 1.92062 -0.00025 0.00003 -0.00734 -0.00730 1.91332 A15 1.91948 -0.00026 0.00000 -0.00784 -0.00781 1.91166 A16 1.88341 0.00052 -0.00001 0.01101 0.01095 1.89435 A17 1.90382 0.00062 -0.00003 0.01385 0.01379 1.91761 A18 1.86406 -0.00018 0.00000 -0.00287 -0.00303 1.86103 A19 1.96200 0.00078 -0.00003 0.01500 0.01495 1.97695 A20 1.91345 -0.00040 0.00002 -0.00283 -0.00282 1.91063 A21 1.90929 0.00048 -0.00004 0.00617 0.00617 1.91545 A22 1.88902 0.00001 0.00001 -0.00074 -0.00077 1.88825 A23 1.92238 -0.00095 0.00001 -0.01149 -0.01154 1.91084 A24 1.86510 0.00003 0.00003 -0.00734 -0.00734 1.85775 D1 -3.13538 0.00027 -0.00004 -0.00095 -0.00099 -3.13637 D2 -0.00462 0.00008 0.00008 0.00472 0.00481 0.00019 D3 0.02835 -0.00042 -0.00003 -0.02015 -0.02018 0.00817 D4 -3.12407 -0.00061 0.00009 -0.01448 -0.01438 -3.13846 D5 2.01717 0.00006 0.00002 0.10305 0.10306 2.12023 D6 -2.16152 0.00027 0.00003 0.10777 0.10778 -2.05374 D7 -0.11267 -0.00026 0.00004 0.09517 0.09522 -0.01745 D8 -1.11387 0.00024 -0.00009 0.09747 0.09739 -1.01648 D9 0.99063 0.00045 -0.00008 0.10219 0.10211 1.09274 D10 3.03947 -0.00008 -0.00007 0.08960 0.08955 3.12902 D11 -3.10862 -0.00106 0.00000 -0.05118 -0.05116 3.12341 D12 0.03147 -0.00100 0.00000 -0.05314 -0.05311 -0.02164 D13 0.01553 -0.00052 0.00001 -0.01699 -0.01701 -0.00148 D14 -3.12758 -0.00046 0.00001 -0.01894 -0.01896 3.13665 D15 -2.13551 0.00053 0.00096 0.06742 0.06836 -2.06715 D16 2.04578 0.00028 0.00095 0.06045 0.06142 2.10719 D17 0.00588 0.00020 0.00092 0.06738 0.06836 0.07424 D18 1.02297 0.00001 0.00095 0.03437 0.03527 1.05824 D19 -1.07893 -0.00024 0.00094 0.02741 0.02833 -1.05060 D20 -3.11882 -0.00032 0.00091 0.03433 0.03527 -3.08355 D21 -3.10890 0.00006 0.00001 -0.07414 -0.07416 3.10013 D22 -0.99296 0.00006 0.00002 -0.06865 -0.06864 -1.06160 D23 1.04028 -0.00042 0.00007 -0.08421 -0.08410 0.95618 D24 1.04865 0.00028 -0.00002 -0.06857 -0.06858 0.98007 D25 -3.11860 0.00028 -0.00001 -0.06309 -0.06307 3.10151 D26 -1.08536 -0.00020 0.00004 -0.07865 -0.07852 -1.16388 D27 -0.97026 -0.00011 0.00000 -0.07839 -0.07846 -1.04872 D28 1.14567 -0.00011 0.00001 -0.07291 -0.07295 1.07272 D29 -3.10427 -0.00060 0.00006 -0.08846 -0.08841 3.09051 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.211554 0.001800 NO RMS Displacement 0.080826 0.001200 NO Predicted change in Energy=-2.413622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.035717 -1.356646 -3.544840 2 6 0 -5.191612 -1.680008 -2.563503 3 1 0 -7.108634 -1.292099 -3.381881 4 6 0 -1.452573 -0.964132 -1.824084 5 6 0 -0.655605 -1.336093 -0.821233 6 6 0 -3.697502 -1.785063 -2.701671 7 6 0 -2.946645 -0.833252 -1.741352 8 1 0 -3.378716 -2.816599 -2.491721 9 1 0 -3.409038 -1.572120 -3.739159 10 1 0 -3.238438 0.199995 -1.983948 11 1 0 -3.278557 -1.016089 -0.710859 12 1 0 -5.686552 -1.145574 -4.554022 13 1 0 -5.589140 -1.886166 -1.567384 14 1 0 -1.011336 -0.745282 -2.798573 15 1 0 0.420191 -1.429156 -0.945653 16 1 0 -1.050416 -1.559729 0.168116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334204 0.000000 3 H 1.087140 2.120187 0.000000 4 C 4.911240 3.878096 5.875826 0.000000 5 C 6.030262 4.871256 6.942654 1.333875 0.000000 6 C 2.522247 1.504158 3.513051 2.546329 3.604269 7 C 3.615090 2.536297 4.497113 1.502074 2.519590 8 H 3.209389 2.140930 4.126594 2.754523 3.521045 9 H 2.642657 2.138078 3.727341 2.804445 4.018879 10 H 3.561501 2.772217 4.377098 2.137771 3.222189 11 H 3.968547 2.744605 4.677610 2.139203 2.644705 12 H 1.088537 2.119611 1.848702 5.041038 6.267411 13 H 2.095270 1.092146 2.440118 4.245849 5.019870 14 H 5.116160 4.289951 6.149497 1.091885 2.094153 15 H 6.959870 5.845742 7.914367 2.120173 1.086958 16 H 6.219366 4.962430 7.026814 2.117859 1.088440 6 7 8 9 10 6 C 0.000000 7 C 1.546590 0.000000 8 H 1.099896 2.164117 0.000000 9 H 1.097697 2.179670 1.762313 0.000000 10 H 2.160167 1.100725 3.062246 2.500052 0.000000 11 H 2.174895 1.097958 2.534431 3.081687 1.761030 12 H 2.792216 3.939003 3.517317 2.456220 3.795932 13 H 2.207968 2.849855 2.570230 3.093231 3.170394 14 H 2.882017 2.207006 3.160538 2.705058 2.552870 15 H 4.490620 3.510531 4.329783 4.742058 4.137361 16 H 3.910692 2.787386 3.751725 4.563995 3.537718 11 12 13 14 15 11 H 0.000000 12 H 4.537082 0.000000 13 H 2.613325 3.078631 0.000000 14 H 3.093894 5.009939 4.875832 0.000000 15 H 3.729141 7.098807 6.058669 2.439317 0.000000 16 H 2.456166 6.630525 4.870168 3.076702 1.849383 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 -3.013262 0.173971 0.133914 2 6 0 -1.869959 -0.438414 -0.179043 3 1 0 -3.926177 -0.381156 0.334649 4 6 0 1.890739 0.435374 0.186028 5 6 0 2.996458 -0.221629 -0.167466 6 6 0 -0.564244 0.251630 -0.464422 7 6 0 0.564579 -0.200542 0.491213 8 1 0 -0.252969 0.040432 -1.497996 9 1 0 -0.700345 1.338526 -0.393208 10 1 0 0.265107 0.051104 1.520089 11 1 0 0.660004 -1.293708 0.453898 12 1 0 -3.082655 1.258319 0.199399 13 1 0 -1.849724 -1.528906 -0.235603 14 1 0 1.919908 1.524846 0.252468 15 1 0 3.925589 0.295526 -0.392734 16 1 0 3.015396 -1.307328 -0.242302 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4151653 1.3316018 1.3100143 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4372923388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.013564 -0.000116 -0.000413 Ang= -1.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611639425 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000137727 0.000123740 0.000755224 2 6 -0.000745149 -0.000121135 -0.000754249 3 1 0.000178780 -0.000239074 0.000075650 4 6 0.001117803 -0.001117116 -0.000357444 5 6 -0.000126572 0.000085199 -0.000325196 6 6 -0.000282489 -0.000260316 -0.000658476 7 6 -0.000982401 0.002062145 0.000736168 8 1 0.000260884 0.000162327 0.000469679 9 1 0.000556513 -0.000100669 -0.000051632 10 1 -0.000390877 -0.000536816 0.000050395 11 1 0.000195288 -0.000261307 0.000147465 12 1 0.000192341 0.000119477 0.000130587 13 1 -0.000163940 0.000182741 -0.000217980 14 1 0.000149142 -0.000248746 -0.000007740 15 1 -0.000054435 0.000455578 0.000024954 16 1 -0.000042616 -0.000306028 -0.000017405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062145 RMS 0.000514570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464185 RMS 0.000356335 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -7.21D-05 DEPred=-2.41D-04 R= 2.99D-01 Trust test= 2.99D-01 RLast= 3.67D-01 DXMaxT set to 1.23D+00 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00239 0.00305 0.01515 0.02157 Eigenvalues --- 0.02651 0.02686 0.03051 0.03866 0.04090 Eigenvalues --- 0.04152 0.05134 0.05321 0.08612 0.10117 Eigenvalues --- 0.11109 0.13013 0.15373 0.15933 0.15979 Eigenvalues --- 0.15987 0.16007 0.16195 0.19830 0.20998 Eigenvalues --- 0.22075 0.22329 0.27004 0.30504 0.34679 Eigenvalues --- 0.37050 0.37146 0.37225 0.37230 0.37232 Eigenvalues --- 0.37241 0.37274 0.37406 0.37597 0.41920 Eigenvalues --- 0.53678 0.54647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.42748406D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60056 0.39944 Iteration 1 RMS(Cart)= 0.03734384 RMS(Int)= 0.00036229 Iteration 2 RMS(Cart)= 0.00063851 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52128 -0.00103 -0.00039 -0.00128 -0.00167 2.51961 R2 2.05440 -0.00018 -0.00052 0.00002 -0.00050 2.05389 R3 2.05704 -0.00004 -0.00009 0.00008 -0.00001 2.05703 R4 2.84245 0.00040 0.00047 -0.00131 -0.00084 2.84160 R5 2.06386 -0.00017 -0.00060 0.00010 -0.00050 2.06336 R6 2.52066 -0.00044 -0.00095 -0.00010 -0.00105 2.51961 R7 2.83851 0.00117 0.00358 0.00089 0.00446 2.84297 R8 2.06336 0.00002 -0.00020 0.00030 0.00009 2.06346 R9 2.05405 -0.00010 -0.00012 -0.00006 -0.00018 2.05387 R10 2.05685 0.00006 -0.00014 0.00033 0.00019 2.05704 R11 2.92263 0.00017 0.00341 -0.00090 0.00251 2.92514 R12 2.07850 0.00001 -0.00083 0.00039 -0.00044 2.07806 R13 2.07435 0.00018 0.00015 0.00031 0.00046 2.07481 R14 2.08007 -0.00041 -0.00108 -0.00058 -0.00166 2.07841 R15 2.07484 0.00012 -0.00117 0.00117 0.00001 2.07485 A1 2.12766 -0.00008 -0.00054 -0.00009 -0.00061 2.12704 A2 2.12464 -0.00017 -0.00106 -0.00008 -0.00112 2.12352 A3 2.03088 0.00024 0.00152 0.00018 0.00172 2.03260 A4 2.18683 0.00013 0.00000 0.00055 0.00054 2.18737 A5 2.07867 -0.00033 -0.00212 0.00007 -0.00206 2.07661 A6 2.01768 0.00020 0.00210 -0.00064 0.00145 2.01913 A7 2.18608 0.00010 0.00157 -0.00100 0.00063 2.18671 A8 2.07767 -0.00024 0.00027 -0.00133 -0.00101 2.07666 A9 2.01933 0.00014 -0.00185 0.00224 0.00045 2.01978 A10 2.12841 -0.00016 -0.00120 -0.00003 -0.00123 2.12719 A11 2.12229 0.00010 0.00106 -0.00007 0.00099 2.12327 A12 2.03248 0.00006 0.00014 0.00009 0.00023 2.03271 A13 1.96300 0.00042 0.00246 0.00037 0.00282 1.96583 A14 1.91332 0.00014 0.00292 0.00005 0.00297 1.91629 A15 1.91166 0.00015 0.00312 0.00067 0.00378 1.91545 A16 1.89435 -0.00048 -0.00437 -0.00162 -0.00598 1.88837 A17 1.91761 -0.00037 -0.00551 0.00117 -0.00433 1.91328 A18 1.86103 0.00011 0.00121 -0.00073 0.00051 1.86155 A19 1.97695 -0.00146 -0.00597 -0.00246 -0.00843 1.96853 A20 1.91063 0.00078 0.00113 0.00203 0.00316 1.91379 A21 1.91545 0.00032 -0.00246 0.00289 0.00041 1.91586 A22 1.88825 0.00007 0.00031 -0.00044 -0.00012 1.88813 A23 1.91084 0.00048 0.00461 -0.00192 0.00271 1.91355 A24 1.85775 -0.00012 0.00293 0.00000 0.00294 1.86069 D1 -3.13637 -0.00012 0.00040 -0.00071 -0.00031 -3.13668 D2 0.00019 -0.00022 -0.00192 -0.00726 -0.00918 -0.00898 D3 0.00817 -0.00010 0.00806 -0.00441 0.00365 0.01182 D4 -3.13846 -0.00019 0.00575 -0.01096 -0.00521 3.13952 D5 2.12023 -0.00011 -0.04117 -0.01102 -0.05218 2.06805 D6 -2.05374 -0.00034 -0.04305 -0.01278 -0.05584 -2.10957 D7 -0.01745 -0.00004 -0.03804 -0.01325 -0.05129 -0.06874 D8 -1.01648 -0.00002 -0.03890 -0.00467 -0.04357 -1.06005 D9 1.09274 -0.00025 -0.04079 -0.00644 -0.04722 1.04551 D10 3.12902 0.00005 -0.03577 -0.00690 -0.04268 3.08635 D11 3.12341 0.00043 0.02043 -0.00561 0.01481 3.13822 D12 -0.02164 0.00032 0.02121 -0.00817 0.01304 -0.00861 D13 -0.00148 0.00033 0.00679 0.00086 0.00767 0.00619 D14 3.13665 0.00021 0.00757 -0.00169 0.00589 -3.14064 D15 -2.06715 -0.00011 -0.02731 0.01532 -0.01199 -2.07914 D16 2.10719 0.00022 -0.02453 0.01608 -0.00845 2.09874 D17 0.07424 -0.00027 -0.02730 0.01325 -0.01408 0.06016 D18 1.05824 -0.00001 -0.01409 0.00900 -0.00507 1.05317 D19 -1.05060 0.00032 -0.01131 0.00977 -0.00153 -1.05213 D20 -3.08355 -0.00017 -0.01409 0.00694 -0.00716 -3.09071 D21 3.10013 -0.00003 0.02962 0.00895 0.03857 3.13871 D22 -1.06160 0.00006 0.02742 0.00961 0.03704 -1.02457 D23 0.95618 0.00022 0.03359 0.00834 0.04192 0.99811 D24 0.98007 -0.00015 0.02739 0.00975 0.03715 1.01721 D25 3.10151 -0.00005 0.02519 0.01042 0.03561 3.13712 D26 -1.16388 0.00010 0.03137 0.00915 0.04050 -1.12339 D27 -1.04872 0.00019 0.03134 0.01090 0.04226 -1.00646 D28 1.07272 0.00029 0.02914 0.01157 0.04072 1.11344 D29 3.09051 0.00044 0.03531 0.01030 0.04561 3.13612 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.101206 0.001800 NO RMS Displacement 0.037351 0.001200 NO Predicted change in Energy=-6.949318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.019656 -1.327475 -3.555231 2 6 0 -5.199913 -1.692084 -2.568911 3 1 0 -7.094522 -1.255535 -3.411072 4 6 0 -1.462244 -0.965811 -1.832162 5 6 0 -0.645640 -1.317423 -0.838548 6 6 0 -3.705036 -1.811123 -2.679906 7 6 0 -2.958258 -0.846783 -1.726797 8 1 0 -3.394528 -2.838678 -2.441217 9 1 0 -3.393607 -1.620711 -3.715391 10 1 0 -3.265480 0.181184 -1.968795 11 1 0 -3.273676 -1.033192 -0.691768 12 1 0 -5.646948 -1.092018 -4.550494 13 1 0 -5.620944 -1.916486 -1.586778 14 1 0 -1.037590 -0.749358 -2.814576 15 1 0 0.429916 -1.388982 -0.977578 16 1 0 -1.022162 -1.543537 0.157456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333321 0.000000 3 H 1.086874 2.118809 0.000000 4 C 4.885670 3.878201 5.856574 0.000000 5 C 6.021670 4.886301 6.943328 1.333320 0.000000 6 C 2.521423 1.503711 3.511680 2.542310 3.604753 7 C 3.598109 2.539431 4.484701 1.504437 2.521645 8 H 3.227392 2.142522 4.139676 2.759040 3.526918 9 H 2.647220 2.140620 3.731319 2.775898 3.989929 10 H 3.518283 2.758859 4.336576 2.141478 3.222863 11 H 3.978244 2.769151 4.694989 2.141571 2.647434 12 H 1.088532 2.118157 1.849457 4.991694 6.232370 13 H 2.093015 1.091883 2.436461 4.273030 5.066791 14 H 5.069888 4.274812 6.107246 1.091934 2.093086 15 H 6.945866 5.858258 7.909290 2.118880 1.086862 16 H 6.229420 4.990867 7.049178 2.118023 1.088541 6 7 8 9 10 6 C 0.000000 7 C 1.547917 0.000000 8 H 1.099663 2.160642 0.000000 9 H 1.097941 2.177843 1.762659 0.000000 10 H 2.160596 1.099847 3.059314 2.512735 0.000000 11 H 2.178060 1.097962 2.516934 3.082509 1.762264 12 H 2.790561 3.906720 3.545881 2.460581 3.735988 13 H 2.208333 2.872936 2.556840 3.095078 3.177163 14 H 2.874152 2.209462 3.171720 2.668621 2.558270 15 H 4.491542 3.512126 4.343987 4.708359 4.135684 16 H 3.914083 2.790044 3.749482 4.541878 3.539503 11 12 13 14 15 11 H 0.000000 12 H 4.530524 0.000000 13 H 2.662878 3.076368 0.000000 14 H 3.096281 4.937308 4.886390 0.000000 15 H 3.731603 7.055649 6.104284 2.436648 0.000000 16 H 2.459868 6.614931 4.932569 3.076350 1.849518 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 -2.999432 0.199819 0.154907 2 6 0 -1.879438 -0.440149 -0.182434 3 1 0 -3.921796 -0.332832 0.371292 4 6 0 1.880251 0.440565 0.177460 5 6 0 3.001073 -0.205186 -0.145815 6 6 0 -0.562260 0.216229 -0.491234 7 6 0 0.559793 -0.211131 0.485702 8 1 0 -0.246563 -0.044302 -1.511879 9 1 0 -0.676901 1.307882 -0.466235 10 1 0 0.245816 0.053737 1.505960 11 1 0 0.670848 -1.303268 0.465068 12 1 0 -3.039202 1.285560 0.221874 13 1 0 -1.888446 -1.530761 -0.234345 14 1 0 1.891973 1.531564 0.221071 15 1 0 3.926129 0.323125 -0.361285 16 1 0 3.038222 -1.291587 -0.203032 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3081569 1.3340438 1.3134767 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4781055298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009880 0.000223 0.000319 Ang= 1.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611709593 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000157246 -0.000038286 -0.000197835 2 6 -0.000141960 -0.000079749 0.000212049 3 1 0.000028361 0.000090905 0.000030345 4 6 -0.000200747 0.000084513 -0.000104030 5 6 0.000123771 -0.000115034 0.000153189 6 6 0.000315129 0.000032458 -0.000038750 7 6 0.000136093 0.000332577 -0.000039214 8 1 -0.000040724 -0.000054647 -0.000001604 9 1 0.000045235 0.000000687 -0.000006316 10 1 -0.000094499 -0.000061509 0.000007747 11 1 0.000057164 -0.000077614 0.000002580 12 1 0.000014542 -0.000024566 0.000005743 13 1 -0.000038470 -0.000034363 -0.000016790 14 1 -0.000044573 -0.000038439 0.000018775 15 1 -0.000011584 -0.000036942 -0.000016599 16 1 0.000009509 0.000020009 -0.000009290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332577 RMS 0.000104918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288850 RMS 0.000072859 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 DE= -7.02D-05 DEPred=-6.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.0737D+00 5.2120D-01 Trust test= 1.01D+00 RLast= 1.74D-01 DXMaxT set to 1.23D+00 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.00241 0.00294 0.01539 0.02155 Eigenvalues --- 0.02676 0.02788 0.03116 0.03899 0.04117 Eigenvalues --- 0.04191 0.05104 0.05335 0.08669 0.09971 Eigenvalues --- 0.11262 0.13051 0.15377 0.15937 0.15980 Eigenvalues --- 0.15987 0.16006 0.16284 0.19373 0.20980 Eigenvalues --- 0.22101 0.22168 0.27410 0.30600 0.34663 Eigenvalues --- 0.37039 0.37151 0.37224 0.37230 0.37234 Eigenvalues --- 0.37250 0.37270 0.37456 0.37560 0.42063 Eigenvalues --- 0.53718 0.55434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-9.40629474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00226 -0.00532 0.00307 Iteration 1 RMS(Cart)= 0.00539588 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51961 0.00020 -0.00001 0.00032 0.00031 2.51992 R2 2.05389 -0.00002 -0.00001 -0.00009 -0.00010 2.05379 R3 2.05703 -0.00001 0.00000 -0.00003 -0.00004 2.05699 R4 2.84160 0.00029 0.00000 0.00101 0.00101 2.84261 R5 2.06336 0.00001 -0.00001 -0.00004 -0.00005 2.06331 R6 2.51961 0.00020 -0.00001 0.00036 0.00035 2.51996 R7 2.84297 -0.00012 0.00004 -0.00029 -0.00025 2.84273 R8 2.06346 -0.00004 0.00000 -0.00017 -0.00017 2.06329 R9 2.05387 -0.00001 0.00000 -0.00005 -0.00005 2.05382 R10 2.05704 -0.00002 0.00000 -0.00005 -0.00005 2.05699 R11 2.92514 0.00006 0.00003 0.00054 0.00057 2.92571 R12 2.07806 0.00004 -0.00001 0.00002 0.00001 2.07807 R13 2.07481 0.00002 0.00000 0.00002 0.00002 2.07483 R14 2.07841 -0.00003 -0.00001 -0.00025 -0.00026 2.07815 R15 2.07485 0.00000 -0.00001 -0.00014 -0.00015 2.07470 A1 2.12704 0.00000 -0.00001 -0.00001 -0.00001 2.12703 A2 2.12352 -0.00002 -0.00001 -0.00019 -0.00020 2.12332 A3 2.03260 0.00002 0.00002 0.00021 0.00022 2.03283 A4 2.18737 -0.00006 0.00000 -0.00041 -0.00041 2.18696 A5 2.07661 0.00000 -0.00002 -0.00013 -0.00015 2.07647 A6 2.01913 0.00007 0.00002 0.00054 0.00056 2.01969 A7 2.18671 0.00004 0.00001 0.00028 0.00029 2.18700 A8 2.07666 0.00001 0.00000 0.00001 0.00001 2.07667 A9 2.01978 -0.00005 -0.00001 -0.00031 -0.00033 2.01945 A10 2.12719 -0.00001 -0.00001 -0.00008 -0.00009 2.12709 A11 2.12327 0.00001 0.00001 0.00002 0.00003 2.12331 A12 2.03271 0.00000 0.00000 0.00006 0.00006 2.03278 A13 1.96583 0.00009 0.00003 0.00053 0.00056 1.96639 A14 1.91629 -0.00007 0.00003 -0.00040 -0.00037 1.91592 A15 1.91545 0.00000 0.00003 0.00030 0.00034 1.91578 A16 1.88837 0.00002 -0.00005 -0.00005 -0.00009 1.88828 A17 1.91328 -0.00005 -0.00005 -0.00036 -0.00041 1.91287 A18 1.86155 0.00001 0.00001 -0.00008 -0.00007 1.86148 A19 1.96853 -0.00024 -0.00006 -0.00165 -0.00172 1.96681 A20 1.91379 0.00017 0.00002 0.00189 0.00190 1.91569 A21 1.91586 0.00002 -0.00002 -0.00077 -0.00078 1.91508 A22 1.88813 0.00002 0.00000 0.00011 0.00011 1.88824 A23 1.91355 0.00005 0.00004 -0.00020 -0.00016 1.91339 A24 1.86069 -0.00001 0.00003 0.00078 0.00081 1.86150 D1 -3.13668 0.00009 0.00000 0.00240 0.00240 -3.13427 D2 -0.00898 0.00008 -0.00004 0.00270 0.00266 -0.00632 D3 0.01182 0.00002 0.00007 0.00110 0.00117 0.01299 D4 3.13952 0.00002 0.00003 0.00139 0.00143 3.14094 D5 2.06805 -0.00001 -0.00043 0.00234 0.00191 2.06996 D6 -2.10957 0.00002 -0.00046 0.00236 0.00191 -2.10766 D7 -0.06874 0.00000 -0.00041 0.00221 0.00181 -0.06693 D8 -1.06005 0.00000 -0.00040 0.00206 0.00166 -1.05839 D9 1.04551 0.00003 -0.00042 0.00208 0.00166 1.04717 D10 3.08635 0.00000 -0.00037 0.00193 0.00156 3.08790 D11 3.13822 -0.00007 0.00019 -0.00311 -0.00292 3.13530 D12 -0.00861 -0.00005 0.00019 -0.00271 -0.00251 -0.01112 D13 0.00619 -0.00001 0.00007 0.00019 0.00026 0.00645 D14 -3.14064 0.00002 0.00007 0.00059 0.00066 -3.13998 D15 -2.07914 0.00006 -0.00024 0.00862 0.00839 -2.07076 D16 2.09874 0.00008 -0.00021 0.00826 0.00806 2.10680 D17 0.06016 -0.00002 -0.00024 0.00666 0.00642 0.06658 D18 1.05317 0.00000 -0.00012 0.00543 0.00530 1.05847 D19 -1.05213 0.00002 -0.00009 0.00506 0.00497 -1.04716 D20 -3.09071 -0.00008 -0.00012 0.00346 0.00334 -3.08737 D21 3.13871 -0.00006 0.00031 0.00219 0.00250 3.14121 D22 -1.02457 0.00001 0.00029 0.00358 0.00388 -1.02069 D23 0.99811 0.00004 0.00035 0.00446 0.00482 1.00292 D24 1.01721 -0.00004 0.00029 0.00238 0.00267 1.01988 D25 3.13712 0.00003 0.00027 0.00377 0.00404 3.14117 D26 -1.12339 0.00005 0.00033 0.00465 0.00498 -1.11841 D27 -1.00646 -0.00003 0.00034 0.00269 0.00302 -1.00344 D28 1.11344 0.00004 0.00032 0.00408 0.00440 1.11784 D29 3.13612 0.00006 0.00037 0.00496 0.00534 3.14146 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.016904 0.001800 NO RMS Displacement 0.005401 0.001200 NO Predicted change in Energy=-1.917882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018504 -1.330537 -3.557785 2 6 0 -5.200377 -1.690946 -2.568364 3 1 0 -7.093399 -1.256401 -3.415355 4 6 0 -1.463278 -0.961767 -1.831865 5 6 0 -0.645521 -1.321106 -0.841724 6 6 0 -3.704736 -1.809612 -2.676685 7 6 0 -2.959043 -0.843176 -1.724361 8 1 0 -3.394573 -2.836666 -2.435374 9 1 0 -3.391325 -1.621281 -3.711966 10 1 0 -3.268910 0.183933 -1.966005 11 1 0 -3.272190 -1.030989 -0.688980 12 1 0 -5.643922 -1.099899 -4.553453 13 1 0 -5.623338 -1.911885 -1.586304 14 1 0 -1.040039 -0.740855 -2.813797 15 1 0 0.429561 -1.394343 -0.983300 16 1 0 -1.020695 -1.552483 0.153550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 H 1.086821 2.118904 0.000000 4 C 4.885169 3.878150 5.855981 0.000000 5 C 6.020467 4.885160 6.942831 1.333503 0.000000 6 C 2.521780 1.504247 3.512081 2.541003 3.600627 7 C 3.599898 2.540597 4.485879 1.504306 2.521875 8 H 3.226957 2.142730 4.139918 2.758509 3.520501 9 H 2.647711 2.141343 3.731818 2.772563 3.983445 10 H 3.519609 2.758364 4.336114 2.142646 3.226659 11 H 3.982714 2.772279 4.699529 2.140827 2.647053 12 H 1.088513 2.118170 1.849525 4.990381 6.229757 13 H 2.093050 1.091857 2.436425 4.274240 5.067749 14 H 5.068171 4.274497 6.104984 1.091844 2.093181 15 H 6.943312 5.856330 7.907518 2.118968 1.086834 16 H 6.229074 4.989763 7.049999 2.118182 1.088513 6 7 8 9 10 6 C 0.000000 7 C 1.548218 0.000000 8 H 1.099669 2.160840 0.000000 9 H 1.097953 2.177817 1.762629 0.000000 10 H 2.160841 1.099710 3.059431 2.514390 0.000000 11 H 2.178146 1.097883 2.515023 3.082382 1.762623 12 H 2.790411 3.908739 3.544318 2.460515 3.739490 13 H 2.209168 2.873963 2.558033 3.095928 3.174895 14 H 2.874309 2.209053 3.174816 2.666534 2.557704 15 H 4.486916 3.512207 4.337374 4.700669 4.139487 16 H 3.909018 2.790495 3.739913 4.535067 3.544309 11 12 13 14 15 11 H 0.000000 12 H 4.534756 0.000000 13 H 2.666283 3.076315 0.000000 14 H 3.095403 4.934679 4.887195 0.000000 15 H 3.731167 7.051233 6.104838 2.436697 0.000000 16 H 2.459887 6.613239 4.933618 3.076404 1.849507 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 -2.999544 0.202716 0.150745 2 6 0 -1.879606 -0.440854 -0.180518 3 1 0 -3.922516 -0.327467 0.370312 4 6 0 1.879730 0.440835 0.180132 5 6 0 2.999682 -0.203359 -0.149945 6 6 0 -0.560606 0.212655 -0.490236 7 6 0 0.560287 -0.211991 0.489688 8 1 0 -0.244224 -0.052601 -1.509458 9 1 0 -0.673392 1.304611 -0.469915 10 1 0 0.244047 0.053691 1.508888 11 1 0 0.673387 -1.303853 0.469859 12 1 0 -3.037968 1.288920 0.210283 13 1 0 -1.890284 -1.531695 -0.226374 14 1 0 1.890712 1.531662 0.225943 15 1 0 3.923220 0.326263 -0.368544 16 1 0 3.037362 -1.289551 -0.210188 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2829989 1.3344213 1.3140042 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4746567698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001051 0.000036 0.000027 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.611711547 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000015352 -0.000025091 -0.000028981 2 6 0.000013708 0.000010920 -0.000016252 3 1 -0.000016983 -0.000006392 -0.000001009 4 6 -0.000037002 0.000037975 -0.000020052 5 6 -0.000032352 -0.000028274 -0.000009578 6 6 0.000043186 -0.000003605 0.000055037 7 6 0.000052668 0.000015789 -0.000017904 8 1 0.000005760 -0.000028061 0.000000841 9 1 -0.000032383 -0.000000993 -0.000011744 10 1 -0.000005444 0.000002383 0.000010015 11 1 -0.000053143 -0.000023163 0.000032639 12 1 0.000002823 0.000030793 0.000005853 13 1 0.000018393 0.000013894 0.000020940 14 1 0.000021261 -0.000005650 -0.000017352 15 1 0.000005423 -0.000008574 -0.000009483 16 1 -0.000001268 0.000018050 0.000007031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055037 RMS 0.000023226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068580 RMS 0.000020376 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 DE= -1.95D-06 DEPred=-1.92D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.0737D+00 6.3742D-02 Trust test= 1.02D+00 RLast= 2.12D-02 DXMaxT set to 1.23D+00 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00242 0.00292 0.01531 0.02010 Eigenvalues --- 0.02673 0.02965 0.03066 0.03820 0.04019 Eigenvalues --- 0.04254 0.05176 0.05337 0.08687 0.09815 Eigenvalues --- 0.11756 0.13046 0.15406 0.15920 0.15980 Eigenvalues --- 0.15987 0.16010 0.16306 0.18739 0.20980 Eigenvalues --- 0.21945 0.22103 0.27583 0.31145 0.34588 Eigenvalues --- 0.37042 0.37159 0.37224 0.37230 0.37234 Eigenvalues --- 0.37250 0.37304 0.37448 0.37527 0.41916 Eigenvalues --- 0.53943 0.55469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-7.57439910D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02893 0.04317 -0.03729 -0.03482 Iteration 1 RMS(Cart)= 0.00069244 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51992 0.00002 -0.00008 0.00013 0.00005 2.51997 R2 2.05379 0.00002 0.00001 0.00004 0.00004 2.05384 R3 2.05699 0.00000 0.00001 0.00000 0.00001 2.05700 R4 2.84261 -0.00003 -0.00007 0.00004 -0.00004 2.84258 R5 2.06331 0.00001 0.00001 0.00001 0.00003 2.06334 R6 2.51996 -0.00002 0.00002 -0.00004 -0.00003 2.51993 R7 2.84273 -0.00004 0.00000 -0.00012 -0.00011 2.84261 R8 2.06329 0.00002 0.00002 0.00003 0.00005 2.06333 R9 2.05382 0.00001 0.00000 0.00002 0.00002 2.05384 R10 2.05699 0.00000 0.00002 -0.00002 0.00001 2.05700 R11 2.92571 -0.00003 -0.00010 0.00000 -0.00010 2.92561 R12 2.07807 0.00003 0.00004 0.00006 0.00010 2.07817 R13 2.07483 0.00000 0.00002 -0.00001 0.00001 2.07484 R14 2.07815 0.00000 -0.00003 0.00002 -0.00001 2.07814 R15 2.07470 0.00005 0.00010 0.00005 0.00015 2.07485 A1 2.12703 0.00000 0.00000 0.00002 0.00002 2.12705 A2 2.12332 0.00000 0.00001 0.00000 0.00000 2.12332 A3 2.03283 0.00000 0.00000 -0.00001 -0.00002 2.03281 A4 2.18696 -0.00001 0.00003 -0.00004 -0.00002 2.18694 A5 2.07647 0.00003 0.00003 0.00013 0.00016 2.07663 A6 2.01969 -0.00002 -0.00006 -0.00008 -0.00015 2.01954 A7 2.18700 -0.00003 -0.00008 -0.00008 -0.00017 2.18683 A8 2.07667 0.00000 -0.00010 0.00007 -0.00003 2.07664 A9 2.01945 0.00003 0.00018 0.00001 0.00019 2.01964 A10 2.12709 -0.00001 0.00001 -0.00005 -0.00004 2.12705 A11 2.12331 0.00000 -0.00002 0.00003 0.00001 2.12331 A12 2.03278 0.00001 0.00001 0.00003 0.00003 2.03281 A13 1.96639 -0.00001 0.00001 -0.00005 -0.00004 1.96634 A14 1.91592 0.00001 -0.00005 0.00015 0.00010 1.91602 A15 1.91578 -0.00003 0.00001 -0.00036 -0.00035 1.91544 A16 1.88828 0.00001 -0.00005 0.00019 0.00014 1.88842 A17 1.91287 0.00002 0.00016 0.00002 0.00017 1.91304 A18 1.86148 0.00000 -0.00007 0.00006 -0.00001 1.86147 A19 1.96681 -0.00007 -0.00014 -0.00031 -0.00044 1.96637 A20 1.91569 0.00002 0.00018 0.00011 0.00030 1.91599 A21 1.91508 0.00005 0.00022 0.00010 0.00032 1.91540 A22 1.88824 0.00003 -0.00003 0.00022 0.00019 1.88843 A23 1.91339 -0.00002 -0.00021 -0.00013 -0.00034 1.91304 A24 1.86150 -0.00001 -0.00002 0.00002 0.00000 1.86151 D1 -3.13427 -0.00001 0.00001 -0.00031 -0.00030 -3.13457 D2 -0.00632 -0.00001 -0.00042 0.00023 -0.00019 -0.00651 D3 0.01299 -0.00003 -0.00041 -0.00044 -0.00084 0.01215 D4 3.14094 -0.00003 -0.00084 0.00010 -0.00073 3.14021 D5 2.06996 0.00000 -0.00012 -0.00018 -0.00030 2.06966 D6 -2.10766 0.00000 -0.00022 0.00013 -0.00008 -2.10775 D7 -0.06693 -0.00001 -0.00033 0.00009 -0.00024 -0.06717 D8 -1.05839 0.00000 0.00030 -0.00070 -0.00041 -1.05879 D9 1.04717 0.00001 0.00020 -0.00039 -0.00019 1.04698 D10 3.08790 -0.00001 0.00009 -0.00043 -0.00035 3.08756 D11 3.13530 -0.00002 -0.00080 -0.00006 -0.00086 3.13444 D12 -0.01112 -0.00002 -0.00098 -0.00023 -0.00121 -0.01233 D13 0.00645 0.00000 -0.00003 0.00022 0.00018 0.00663 D14 -3.13998 -0.00001 -0.00022 0.00005 -0.00016 -3.14015 D15 -2.07076 0.00002 0.00176 -0.00051 0.00125 -2.06951 D16 2.10680 0.00002 0.00176 -0.00066 0.00110 2.10789 D17 0.06658 -0.00001 0.00155 -0.00082 0.00073 0.06732 D18 1.05847 0.00000 0.00102 -0.00078 0.00023 1.05871 D19 -1.04716 0.00000 0.00102 -0.00094 0.00008 -1.04708 D20 -3.08737 -0.00003 0.00081 -0.00109 -0.00028 -3.08765 D21 3.14121 0.00002 0.00027 0.00023 0.00050 -3.14147 D22 -1.02069 0.00001 0.00039 0.00033 0.00072 -1.01997 D23 1.00292 0.00001 0.00023 0.00041 0.00064 1.00357 D24 1.01988 0.00001 0.00037 -0.00006 0.00031 1.02019 D25 3.14117 0.00000 0.00049 0.00004 0.00053 -3.14149 D26 -1.11841 0.00000 0.00033 0.00012 0.00045 -1.11795 D27 -1.00344 -0.00001 0.00040 -0.00025 0.00015 -1.00329 D28 1.11784 -0.00001 0.00052 -0.00015 0.00037 1.11821 D29 3.14146 -0.00002 0.00037 -0.00007 0.00029 -3.14144 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002066 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-1.375108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018047 -1.330747 -3.558000 2 6 0 -5.200202 -1.690947 -2.568234 3 1 0 -7.093040 -1.256858 -3.416007 4 6 0 -1.463558 -0.961168 -1.832023 5 6 0 -0.645769 -1.321517 -0.842294 6 6 0 -3.704545 -1.809598 -2.676095 7 6 0 -2.959237 -0.842661 -1.724066 8 1 0 -3.394301 -2.836593 -2.434409 9 1 0 -3.391221 -1.621651 -3.711479 10 1 0 -3.269553 0.184317 -1.965670 11 1 0 -3.272440 -1.030712 -0.688660 12 1 0 -5.643079 -1.099556 -4.553397 13 1 0 -5.623313 -1.911832 -1.586209 14 1 0 -1.040436 -0.740291 -2.814039 15 1 0 0.429223 -1.395436 -0.984265 16 1 0 -1.020773 -1.552760 0.153080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333511 0.000000 3 H 1.086844 2.118959 0.000000 4 C 4.884563 3.877769 5.855553 0.000000 5 C 6.019677 4.884487 6.942297 1.333489 0.000000 6 C 2.521774 1.504228 3.512106 2.540534 3.599606 7 C 3.599703 2.540499 4.485817 1.504245 2.521697 8 H 3.227084 2.142824 4.140020 2.758234 3.519192 9 H 2.647338 2.141080 3.731466 2.772089 3.982438 10 H 3.519255 2.758098 4.335841 2.142805 3.227034 11 H 3.982649 2.772179 4.699633 2.141067 2.647182 12 H 1.088516 2.118197 1.849537 4.989331 6.228536 13 H 2.093187 1.091873 2.436647 4.274079 5.067330 14 H 5.067419 4.274087 6.104361 1.091868 2.093170 15 H 6.942305 5.855486 7.906770 2.118940 1.086843 16 H 6.228495 4.989216 7.049707 2.118177 1.088518 6 7 8 9 10 6 C 0.000000 7 C 1.548164 0.000000 8 H 1.099720 2.160934 0.000000 9 H 1.097960 2.177900 1.762669 0.000000 10 H 2.160930 1.099705 3.059604 2.514791 0.000000 11 H 2.177906 1.097964 2.514697 3.082329 1.762684 12 H 2.790401 3.908212 3.544632 2.460137 3.738755 13 H 2.209066 2.873924 2.557953 3.095677 3.174590 14 H 2.874009 2.209144 3.174789 2.666155 2.558045 15 H 4.485740 3.512055 4.335803 4.699432 4.140014 16 H 3.908047 2.790261 3.738577 4.534158 3.544509 11 12 13 14 15 11 H 0.000000 12 H 4.534409 0.000000 13 H 2.666191 3.076425 0.000000 14 H 3.095710 4.933433 4.887007 0.000000 15 H 3.731316 7.049760 6.104277 2.436634 0.000000 16 H 2.459891 6.612264 4.933299 3.076408 1.849538 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 -2.999236 0.203189 0.150314 2 6 0 -1.879421 -0.440957 -0.180354 3 1 0 -3.922497 -0.326544 0.369861 4 6 0 1.879441 0.441008 0.180456 5 6 0 2.999181 -0.203150 -0.150356 6 6 0 -0.560210 0.211959 -0.490328 7 6 0 0.560240 -0.212027 0.490305 8 1 0 -0.243611 -0.054108 -1.509326 9 1 0 -0.673116 1.303926 -0.470928 10 1 0 0.243607 0.053936 1.509303 11 1 0 0.673259 -1.303984 0.470790 12 1 0 -3.037140 1.289415 0.209848 13 1 0 -1.890273 -1.531838 -0.225603 14 1 0 1.890306 1.531884 0.225698 15 1 0 3.922449 0.326559 -0.369930 16 1 0 3.037040 -1.289376 -0.209939 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2763583 1.3347385 1.3143471 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4835833087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\ANTI 2 631 T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000011 0.000006 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.611711673 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 0.000016994 -0.000001032 0.000012420 2 6 -0.000013297 -0.000018977 -0.000010067 3 1 -0.000000160 0.000001518 0.000001620 4 6 -0.000013931 -0.000000346 0.000004182 5 6 0.000005508 0.000000503 0.000005395 6 6 -0.000003269 0.000007753 -0.000013411 7 6 0.000018217 -0.000005177 0.000007735 8 1 -0.000004497 0.000010518 0.000002733 9 1 -0.000001178 0.000001017 -0.000002644 10 1 -0.000002494 -0.000002683 -0.000003278 11 1 -0.000000774 0.000002373 -0.000000959 12 1 0.000001248 -0.000001459 0.000000464 13 1 -0.000003140 0.000005590 0.000000637 14 1 -0.000001424 0.000001267 -0.000002831 15 1 0.000002254 -0.000000827 -0.000000041 16 1 -0.000000057 -0.000000037 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018977 RMS 0.000006882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022083 RMS 0.000004555 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 DE= -1.26D-07 DEPred=-1.38D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 3.24D-03 DXMaxT set to 1.23D+00 ITU= 0 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00245 0.00295 0.01571 0.01971 Eigenvalues --- 0.02673 0.03015 0.03086 0.03751 0.04141 Eigenvalues --- 0.04242 0.05168 0.05337 0.08627 0.09681 Eigenvalues --- 0.11932 0.13107 0.15487 0.15923 0.15983 Eigenvalues --- 0.15988 0.16014 0.16332 0.18770 0.20849 Eigenvalues --- 0.21948 0.22382 0.27690 0.30990 0.34589 Eigenvalues --- 0.37057 0.37152 0.37226 0.37232 0.37235 Eigenvalues --- 0.37253 0.37326 0.37404 0.37628 0.41726 Eigenvalues --- 0.54294 0.55958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.02252952D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84720 0.15966 0.00469 -0.00558 -0.00597 Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51997 -0.00002 -0.00002 -0.00002 -0.00003 2.51994 R2 2.05384 0.00000 -0.00001 0.00001 0.00000 2.05384 R3 2.05700 0.00000 0.00000 0.00000 0.00000 2.05699 R4 2.84258 0.00000 0.00000 0.00000 0.00000 2.84257 R5 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R6 2.51993 0.00001 0.00001 0.00000 0.00001 2.51994 R7 2.84261 -0.00001 0.00001 -0.00004 -0.00003 2.84258 R8 2.06333 0.00000 0.00000 0.00001 0.00000 2.06334 R9 2.05384 0.00000 0.00000 0.00001 0.00000 2.05384 R10 2.05700 0.00000 0.00000 -0.00001 -0.00001 2.05699 R11 2.92561 0.00001 0.00000 0.00001 0.00001 2.92562 R12 2.07817 -0.00001 -0.00001 -0.00002 -0.00002 2.07815 R13 2.07484 0.00000 0.00000 0.00000 0.00000 2.07485 R14 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R15 2.07485 0.00000 -0.00001 0.00000 -0.00001 2.07484 A1 2.12705 0.00000 0.00000 0.00000 0.00000 2.12705 A2 2.12332 0.00000 0.00000 -0.00001 -0.00001 2.12331 A3 2.03281 0.00000 0.00000 0.00001 0.00001 2.03282 A4 2.18694 -0.00001 0.00001 -0.00006 -0.00005 2.18689 A5 2.07663 0.00000 -0.00002 0.00002 0.00000 2.07663 A6 2.01954 0.00001 0.00001 0.00004 0.00005 2.01959 A7 2.18683 0.00001 0.00001 0.00002 0.00003 2.18686 A8 2.07664 0.00000 -0.00001 0.00001 0.00000 2.07664 A9 2.01964 -0.00001 0.00000 -0.00003 -0.00003 2.01961 A10 2.12705 0.00000 0.00001 0.00000 0.00000 2.12706 A11 2.12331 0.00000 -0.00001 0.00000 -0.00001 2.12330 A12 2.03281 0.00000 0.00000 0.00001 0.00000 2.03281 A13 1.96634 0.00001 0.00001 0.00002 0.00003 1.96637 A14 1.91602 0.00000 -0.00003 -0.00002 -0.00004 1.91598 A15 1.91544 0.00000 0.00005 -0.00004 0.00001 1.91545 A16 1.88842 -0.00001 -0.00003 -0.00002 -0.00004 1.88837 A17 1.91304 0.00000 0.00000 0.00002 0.00003 1.91307 A18 1.86147 0.00000 -0.00001 0.00003 0.00002 1.86149 A19 1.96637 0.00000 0.00005 -0.00004 0.00001 1.96637 A20 1.91599 0.00000 -0.00001 0.00002 0.00001 1.91600 A21 1.91540 0.00000 -0.00001 0.00003 0.00002 1.91541 A22 1.88843 -0.00001 -0.00003 -0.00003 -0.00006 1.88836 A23 1.91304 0.00000 0.00001 0.00001 0.00003 1.91307 A24 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 D1 -3.13457 0.00000 0.00005 0.00009 0.00014 -3.13443 D2 -0.00651 0.00000 -0.00003 -0.00008 -0.00011 -0.00663 D3 0.01215 0.00000 0.00006 0.00010 0.00016 0.01230 D4 3.14021 0.00000 -0.00002 -0.00007 -0.00010 3.14011 D5 2.06966 0.00000 0.00007 -0.00004 0.00003 2.06969 D6 -2.10775 0.00000 0.00002 -0.00007 -0.00004 -2.10779 D7 -0.06717 0.00000 0.00002 -0.00006 -0.00003 -0.06721 D8 -1.05879 0.00001 0.00015 0.00012 0.00028 -1.05852 D9 1.04698 0.00000 0.00010 0.00010 0.00021 1.04719 D10 3.08756 0.00000 0.00010 0.00011 0.00022 3.08777 D11 3.13444 0.00000 -0.00002 0.00002 -0.00001 3.13444 D12 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D13 0.00663 0.00000 -0.00004 0.00003 -0.00001 0.00662 D14 -3.14015 0.00000 -0.00002 0.00002 0.00000 -3.14014 D15 -2.06951 0.00000 0.00014 -0.00024 -0.00010 -2.06961 D16 2.10789 0.00000 0.00016 -0.00019 -0.00003 2.10786 D17 0.06732 0.00000 0.00018 -0.00022 -0.00005 0.06727 D18 1.05871 0.00000 0.00015 -0.00025 -0.00010 1.05861 D19 -1.04708 0.00000 0.00017 -0.00020 -0.00003 -1.04711 D20 -3.08765 0.00000 0.00019 -0.00024 -0.00004 -3.08770 D21 -3.14147 0.00000 -0.00006 -0.00006 -0.00012 -3.14159 D22 -1.01997 0.00000 -0.00007 -0.00008 -0.00015 -1.02011 D23 1.00357 0.00000 -0.00008 -0.00008 -0.00017 1.00340 D24 1.02019 0.00000 -0.00001 -0.00004 -0.00005 1.02014 D25 -3.14149 0.00000 -0.00002 -0.00006 -0.00008 -3.14157 D26 -1.11795 0.00000 -0.00004 -0.00006 -0.00010 -1.11805 D27 -1.00329 0.00000 0.00002 -0.00008 -0.00007 -1.00335 D28 1.11821 0.00000 0.00001 -0.00010 -0.00010 1.11812 D29 -3.14144 0.00000 -0.00001 -0.00011 -0.00012 -3.14155 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.784335D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3335 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0919 -DE/DX = 0.0 ! ! R9 R(5,15) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,16) 1.0885 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5482 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R13 R(6,9) 1.098 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R15 R(7,11) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.871 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.657 -DE/DX = 0.0 ! ! A3 A(3,1,12) 116.4714 -DE/DX = 0.0 ! ! A4 A(1,2,6) 125.3024 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.9822 -DE/DX = 0.0 ! ! A6 A(6,2,13) 115.7112 -DE/DX = 0.0 ! ! A7 A(5,4,7) 125.296 -DE/DX = 0.0 ! ! A8 A(5,4,14) 118.9828 -DE/DX = 0.0 ! ! A9 A(7,4,14) 115.717 -DE/DX = 0.0 ! ! A10 A(4,5,15) 121.8711 -DE/DX = 0.0 ! ! A11 A(4,5,16) 121.6568 -DE/DX = 0.0 ! ! A12 A(15,5,16) 116.4715 -DE/DX = 0.0 ! ! A13 A(2,6,7) 112.6631 -DE/DX = 0.0 ! ! A14 A(2,6,8) 109.7799 -DE/DX = 0.0 ! ! A15 A(2,6,9) 109.7465 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1984 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.609 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.6543 -DE/DX = 0.0 ! ! A19 A(4,7,6) 112.6645 -DE/DX = 0.0 ! ! A20 A(4,7,10) 109.7781 -DE/DX = 0.0 ! ! A21 A(4,7,11) 109.7441 -DE/DX = 0.0 ! ! A22 A(6,7,10) 108.1989 -DE/DX = 0.0 ! ! A23 A(6,7,11) 109.6093 -DE/DX = 0.0 ! ! A24 A(10,7,11) 106.6565 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -179.5977 -DE/DX = 0.0 ! ! D2 D(3,1,2,13) -0.3731 -DE/DX = 0.0 ! ! D3 D(12,1,2,6) 0.6959 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 179.9206 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 118.5828 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -120.7651 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -3.8487 -DE/DX = 0.0 ! ! D8 D(13,2,6,7) -60.6644 -DE/DX = 0.0 ! ! D9 D(13,2,6,8) 59.9877 -DE/DX = 0.0 ! ! D10 D(13,2,6,9) 176.9041 -DE/DX = 0.0 ! ! D11 D(7,4,5,15) 179.5904 -DE/DX = 0.0 ! ! D12 D(7,4,5,16) -0.7065 -DE/DX = 0.0 ! ! D13 D(14,4,5,15) 0.3798 -DE/DX = 0.0 ! ! D14 D(14,4,5,16) -179.9171 -DE/DX = 0.0 ! ! D15 D(5,4,7,6) -118.5741 -DE/DX = 0.0 ! ! D16 D(5,4,7,10) 120.7734 -DE/DX = 0.0 ! ! D17 D(5,4,7,11) 3.857 -DE/DX = 0.0 ! ! D18 D(14,4,7,6) 60.6594 -DE/DX = 0.0 ! ! D19 D(14,4,7,10) -59.9931 -DE/DX = 0.0 ! ! D20 D(14,4,7,11) -176.9096 -DE/DX = 0.0 ! ! D21 D(2,6,7,4) -179.993 -DE/DX = 0.0 ! ! D22 D(2,6,7,10) -58.4398 -DE/DX = 0.0 ! ! D23 D(2,6,7,11) 57.5002 -DE/DX = 0.0 ! ! D24 D(8,6,7,4) 58.4528 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) -179.994 -DE/DX = 0.0 ! ! D26 D(8,6,7,11) -64.0541 -DE/DX = 0.0 ! ! D27 D(9,6,7,4) -57.4842 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 64.069 -DE/DX = 0.0 ! ! D29 D(9,6,7,11) -179.991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018047 -1.330747 -3.558000 2 6 0 -5.200202 -1.690947 -2.568234 3 1 0 -7.093040 -1.256858 -3.416007 4 6 0 -1.463558 -0.961168 -1.832023 5 6 0 -0.645769 -1.321517 -0.842294 6 6 0 -3.704545 -1.809598 -2.676095 7 6 0 -2.959237 -0.842661 -1.724066 8 1 0 -3.394301 -2.836593 -2.434409 9 1 0 -3.391221 -1.621651 -3.711479 10 1 0 -3.269553 0.184317 -1.965670 11 1 0 -3.272440 -1.030712 -0.688660 12 1 0 -5.643079 -1.099556 -4.553397 13 1 0 -5.623313 -1.911832 -1.586209 14 1 0 -1.040436 -0.740291 -2.814039 15 1 0 0.429223 -1.395436 -0.984265 16 1 0 -1.020773 -1.552760 0.153080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333511 0.000000 3 H 1.086844 2.118959 0.000000 4 C 4.884563 3.877769 5.855553 0.000000 5 C 6.019677 4.884487 6.942297 1.333489 0.000000 6 C 2.521774 1.504228 3.512106 2.540534 3.599606 7 C 3.599703 2.540499 4.485817 1.504245 2.521697 8 H 3.227084 2.142824 4.140020 2.758234 3.519192 9 H 2.647338 2.141080 3.731466 2.772089 3.982438 10 H 3.519255 2.758098 4.335841 2.142805 3.227034 11 H 3.982649 2.772179 4.699633 2.141067 2.647182 12 H 1.088516 2.118197 1.849537 4.989331 6.228536 13 H 2.093187 1.091873 2.436647 4.274079 5.067330 14 H 5.067419 4.274087 6.104361 1.091868 2.093170 15 H 6.942305 5.855486 7.906770 2.118940 1.086843 16 H 6.228495 4.989216 7.049707 2.118177 1.088518 6 7 8 9 10 6 C 0.000000 7 C 1.548164 0.000000 8 H 1.099720 2.160934 0.000000 9 H 1.097960 2.177900 1.762669 0.000000 10 H 2.160930 1.099705 3.059604 2.514791 0.000000 11 H 2.177906 1.097964 2.514697 3.082329 1.762684 12 H 2.790401 3.908212 3.544632 2.460137 3.738755 13 H 2.209066 2.873924 2.557953 3.095677 3.174590 14 H 2.874009 2.209144 3.174789 2.666155 2.558045 15 H 4.485740 3.512055 4.335803 4.699432 4.140014 16 H 3.908047 2.790261 3.738577 4.534158 3.544509 11 12 13 14 15 11 H 0.000000 12 H 4.534409 0.000000 13 H 2.666191 3.076425 0.000000 14 H 3.095710 4.933433 4.887007 0.000000 15 H 3.731316 7.049760 6.104277 2.436634 0.000000 16 H 2.459891 6.612264 4.933299 3.076408 1.849538 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 -2.999236 0.203189 0.150314 2 6 0 -1.879421 -0.440957 -0.180354 3 1 0 -3.922497 -0.326544 0.369861 4 6 0 1.879441 0.441008 0.180456 5 6 0 2.999181 -0.203150 -0.150356 6 6 0 -0.560210 0.211959 -0.490328 7 6 0 0.560240 -0.212027 0.490305 8 1 0 -0.243611 -0.054108 -1.509326 9 1 0 -0.673116 1.303926 -0.470928 10 1 0 0.243607 0.053936 1.509303 11 1 0 0.673259 -1.303984 0.470790 12 1 0 -3.037140 1.289415 0.209848 13 1 0 -1.890273 -1.531838 -0.225603 14 1 0 1.890306 1.531884 0.225698 15 1 0 3.922449 0.326559 -0.369930 16 1 0 3.037040 -1.289376 -0.209939 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2763583 1.3347385 1.3143471 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54842 0.58047 0.60563 0.60754 Alpha virt. eigenvalues -- 0.65082 0.66978 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74652 0.76289 0.79367 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90043 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99383 1.10446 Alpha virt. eigenvalues -- 1.17500 1.18904 1.30467 1.30964 1.33679 Alpha virt. eigenvalues -- 1.37826 1.47356 1.48768 1.60920 1.62164 Alpha virt. eigenvalues -- 1.67720 1.71135 1.75442 1.85534 1.90203 Alpha virt. eigenvalues -- 1.91173 1.94118 1.98928 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08910 2.13619 2.20153 2.23351 2.25378 Alpha virt. eigenvalues -- 2.34889 2.35737 2.41830 2.46357 2.51931 Alpha virt. eigenvalues -- 2.59872 2.61723 2.78456 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93632 4.10562 4.12833 4.18608 4.32157 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007055 0.685002 0.365376 -0.000045 -0.000001 -0.032347 2 C 0.685002 4.770357 -0.024690 0.003961 -0.000045 0.388337 3 H 0.365376 -0.024690 0.568439 0.000002 0.000000 0.004902 4 C -0.000045 0.003961 0.000002 4.770361 0.685007 -0.041039 5 C -0.000001 -0.000045 0.000000 0.685007 5.007045 -0.001594 6 C -0.032347 0.388337 0.004902 -0.041039 -0.001594 5.054572 7 C -0.001593 -0.041044 -0.000103 0.388336 -0.032348 0.351908 8 H 0.000818 -0.032383 -0.000207 0.000500 0.001650 0.363120 9 H -0.006767 -0.037934 0.000054 -0.002063 0.000083 0.367802 10 H 0.001650 0.000499 -0.000051 -0.032387 0.000818 -0.043981 11 H 0.000082 -0.002062 0.000005 -0.037934 -0.006769 -0.038445 12 H 0.368715 -0.035266 -0.043783 -0.000008 0.000000 -0.012402 13 H -0.047489 0.367099 -0.008203 0.000030 0.000000 -0.056906 14 H 0.000000 0.000030 0.000000 0.367101 -0.047490 -0.002106 15 H 0.000000 0.000002 0.000000 -0.024694 0.365376 -0.000103 16 H 0.000000 -0.000008 0.000000 -0.035267 0.368717 0.000191 7 8 9 10 11 12 1 C -0.001593 0.000818 -0.006767 0.001650 0.000082 0.368715 2 C -0.041044 -0.032383 -0.037934 0.000499 -0.002062 -0.035266 3 H -0.000103 -0.000207 0.000054 -0.000051 0.000005 -0.043783 4 C 0.388336 0.000500 -0.002063 -0.032387 -0.037934 -0.000008 5 C -0.032348 0.001650 0.000083 0.000818 -0.006769 0.000000 6 C 0.351908 0.363120 0.367802 -0.043981 -0.038445 -0.012402 7 C 5.054575 -0.043978 -0.038449 0.363120 0.367801 0.000191 8 H -0.043978 0.596218 -0.035499 0.006296 -0.004590 0.000154 9 H -0.038449 -0.035499 0.597681 -0.004587 0.005350 0.007084 10 H 0.363120 0.006296 -0.004587 0.596219 -0.035497 0.000066 11 H 0.367801 -0.004590 0.005350 -0.035497 0.597680 0.000020 12 H 0.000191 0.000154 0.007084 0.000066 0.000020 0.574900 13 H -0.002106 -0.001959 0.005400 -0.000168 0.004041 0.006120 14 H -0.056899 -0.000168 0.004042 -0.001957 0.005399 0.000000 15 H 0.004903 -0.000051 0.000005 -0.000207 0.000054 0.000000 16 H -0.012406 0.000066 0.000020 0.000154 0.007086 0.000000 13 14 15 16 1 C -0.047489 0.000000 0.000000 0.000000 2 C 0.367099 0.000030 0.000002 -0.000008 3 H -0.008203 0.000000 0.000000 0.000000 4 C 0.000030 0.367101 -0.024694 -0.035267 5 C 0.000000 -0.047490 0.365376 0.368717 6 C -0.056906 -0.002106 -0.000103 0.000191 7 C -0.002106 -0.056899 0.004903 -0.012406 8 H -0.001959 -0.000168 -0.000051 0.000066 9 H 0.005400 0.004042 0.000005 0.000020 10 H -0.000168 -0.001957 -0.000207 0.000154 11 H 0.004041 0.005399 0.000054 0.007086 12 H 0.006120 0.000000 0.000000 0.000000 13 H 0.610171 0.000006 0.000000 0.000000 14 H 0.000006 0.610159 -0.008203 0.006120 15 H 0.000000 -0.008203 0.568446 -0.043782 16 H 0.000000 0.006120 -0.043782 0.574901 Mulliken charges: 1 1 C -0.340456 2 C -0.041857 3 H 0.138258 4 C -0.041861 5 C -0.340449 6 C -0.301910 7 C -0.301908 8 H 0.150013 9 H 0.137778 10 H 0.150012 11 H 0.137777 12 H 0.134209 13 H 0.123963 14 H 0.123967 15 H 0.138253 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067989 2 C 0.082107 4 C 0.082106 5 C -0.067987 6 C -0.014118 7 C -0.014118 Electronic spatial extent (au): = 926.2866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.8020 ZZ= -40.5338 XY= 0.1563 XZ= -1.1405 YZ= 0.4385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4371 ZZ= -2.2947 XY= 0.1563 XZ= -1.1405 YZ= 0.4385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0004 ZZZ= -0.0002 XYY= 0.0003 XXY= 0.0004 XXZ= -0.0006 XZZ= 0.0004 YZZ= -0.0001 YYZ= -0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5059 YYYY= -100.4451 ZZZZ= -83.7631 XXXY= 8.2796 XXXZ= -27.2854 YYYX= -1.2014 YYYZ= 0.9512 ZZZX= 0.3448 ZZZY= 0.9028 XXYY= -187.1095 XXZZ= -215.9159 YYZZ= -33.4074 XXYZ= 0.2040 YYXZ= -0.4410 ZZXY= 0.0975 N-N= 2.114835833087D+02 E-N=-9.649336761560D+02 KE= 2.322229369763D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RB3LYP|6-31G(d)|C6H10|YW10612|26 -Feb-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-6.0180469635,-1.330747441,-3.557999 9565|C,-5.2002019275,-1.6909471913,-2.5682341609|H,-7.0930396772,-1.25 68583821,-3.4160074732|C,-1.4635582476,-0.9611683172,-1.832022743|C,-0 .6457688139,-1.3215169807,-0.8422941189|C,-3.7045453025,-1.8095978767, -2.6760948177|C,-2.9592366936,-0.8426605828,-1.7240655031|H,-3.3943007 806,-2.8365934884,-2.4344088473|H,-3.3912206554,-1.6216513757,-3.71147 90811|H,-3.2695525577,0.1843167153,-1.965669857|H,-3.2724398061,-1.030 7116568,-0.6886599384|H,-5.6430790108,-1.0995561763,-4.5533973779|H,-5 .6233133639,-1.9118320563,-1.5862091367|H,-1.040435622,-0.7402913474,- 2.8140389078|H,0.4292234526,-1.3954364223,-0.984264799|H,-1.0207726703 ,-1.5527602803,0.1530797686||Version=EM64W-G09RevD.01|State=1-A|HF=-23 4.6117117|RMSD=2.506e-009|RMSF=6.882e-006|Dipole=0.0000187,-0.0000319, -0.0000016|Quadrupole=0.391621,-1.6062797,1.2146587,-0.3137081,-0.7288 332,-1.0987249|PG=C01 [X(C6H10)]||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 17 minutes 34.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 03:44:32 2016.