Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040985/Gau-12540.inp" -scrdir="/home/scan-user-1/run/10040985/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12543. 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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490935.cx1/rwf ------------------------------------------------------------------- # opt freq 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 -1.84841 0.72844 0.02726 C -0.69024 1.41564 0.04021 C -0.68994 -1.41575 -0.0407 C -1.84826 -0.72882 -0.02672 H -2.8157 1.22725 0.05523 H -0.6744 2.50483 0.07916 H -0.67387 -2.50489 -0.08085 H -2.81546 -1.22784 -0.05438 C 0.62057 -0.74367 0.00289 C 0.6204 0.74382 -0.0034 C 1.74981 -1.46997 0.0533 H 2.73872 -1.03811 0.09504 H 1.76182 -2.54944 0.0587 C 1.74928 1.47028 -0.05301 H 2.73829 1.0386 -0.09444 H 1.76136 2.54974 -0.0574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,4) 1.4583 estimate D2E/DX2 ! ! R3 R(1,5) 1.0887 estimate D2E/DX2 ! ! R4 R(2,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,10) 1.4734 estimate D2E/DX2 ! ! R6 R(3,4) 1.3468 estimate D2E/DX2 ! ! R7 R(3,7) 1.09 estimate D2E/DX2 ! ! R8 R(3,9) 1.4734 estimate D2E/DX2 ! ! R9 R(4,8) 1.0887 estimate D2E/DX2 ! ! R10 R(9,10) 1.4875 estimate D2E/DX2 ! ! R11 R(9,11) 1.3436 estimate D2E/DX2 ! ! R12 R(10,14) 1.3433 estimate D2E/DX2 ! ! R13 R(11,12) 1.0799 estimate D2E/DX2 ! ! R14 R(11,13) 1.0795 estimate D2E/DX2 ! ! R15 R(14,15) 1.0799 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6758 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.0078 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.3164 estimate D2E/DX2 ! ! A4 A(1,2,6) 121.5154 estimate D2E/DX2 ! ! A5 A(1,2,10) 122.1412 estimate D2E/DX2 ! ! A6 A(6,2,10) 116.3428 estimate D2E/DX2 ! ! A7 A(4,3,7) 121.5148 estimate D2E/DX2 ! ! A8 A(4,3,9) 122.1417 estimate D2E/DX2 ! ! A9 A(7,3,9) 116.343 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.676 estimate D2E/DX2 ! ! A11 A(1,4,8) 117.3161 estimate D2E/DX2 ! ! A12 A(3,4,8) 122.0079 estimate D2E/DX2 ! ! A13 A(3,9,10) 117.1223 estimate D2E/DX2 ! ! A14 A(3,9,11) 120.1372 estimate D2E/DX2 ! ! A15 A(10,9,11) 122.7394 estimate D2E/DX2 ! ! A16 A(2,10,9) 117.1247 estimate D2E/DX2 ! ! A17 A(2,10,14) 120.1337 estimate D2E/DX2 ! ! A18 A(9,10,14) 122.7408 estimate D2E/DX2 ! ! A19 A(9,11,12) 123.7051 estimate D2E/DX2 ! ! A20 A(9,11,13) 123.3718 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.923 estimate D2E/DX2 ! ! A22 A(10,14,15) 123.701 estimate D2E/DX2 ! ! A23 A(10,14,16) 123.3878 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.9111 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.925 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 0.2101 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0165 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -179.7314 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 1.1843 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -178.8388 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -178.8715 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 1.1054 estimate D2E/DX2 ! ! D9 D(1,2,10,9) -2.8587 estimate D2E/DX2 ! ! D10 D(1,2,10,14) 176.82 estimate D2E/DX2 ! ! D11 D(6,2,10,9) 177.4125 estimate D2E/DX2 ! ! D12 D(6,2,10,14) -2.9088 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 179.9976 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0218 estimate D2E/DX2 ! ! D15 D(9,3,4,1) 0.2634 estimate D2E/DX2 ! ! D16 D(9,3,4,8) -179.7124 estimate D2E/DX2 ! ! D17 D(4,3,9,10) -2.9102 estimate D2E/DX2 ! ! D18 D(4,3,9,11) 176.729 estimate D2E/DX2 ! ! D19 D(7,3,9,10) 177.3427 estimate D2E/DX2 ! ! D20 D(7,3,9,11) -3.0181 estimate D2E/DX2 ! ! D21 D(3,9,10,2) 4.0592 estimate D2E/DX2 ! ! D22 D(3,9,10,14) -175.6105 estimate D2E/DX2 ! ! D23 D(11,9,10,2) -175.5698 estimate D2E/DX2 ! ! D24 D(11,9,10,14) 4.7605 estimate D2E/DX2 ! ! D25 D(3,9,11,12) -179.4833 estimate D2E/DX2 ! ! D26 D(3,9,11,13) 0.3603 estimate D2E/DX2 ! ! D27 D(10,9,11,12) 0.1349 estimate D2E/DX2 ! ! D28 D(10,9,11,13) 179.9785 estimate D2E/DX2 ! ! D29 D(2,10,14,15) -179.5013 estimate D2E/DX2 ! ! D30 D(2,10,14,16) 0.383 estimate D2E/DX2 ! ! D31 D(9,10,14,15) 0.1588 estimate D2E/DX2 ! ! D32 D(9,10,14,16) -179.957 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848409 0.728441 0.027256 2 6 0 -0.690244 1.415641 0.040206 3 6 0 -0.689941 -1.415745 -0.040703 4 6 0 -1.848258 -0.728817 -0.026717 5 1 0 -2.815704 1.227253 0.055228 6 1 0 -0.674398 2.504833 0.079158 7 1 0 -0.673873 -2.504892 -0.080845 8 1 0 -2.815455 -1.227836 -0.054376 9 6 0 0.620574 -0.743673 0.002892 10 6 0 0.620401 0.743818 -0.003402 11 6 0 1.749807 -1.469971 0.053297 12 1 0 2.738724 -1.038105 0.095043 13 1 0 1.761822 -2.549438 0.058702 14 6 0 1.749277 1.470279 -0.053008 15 1 0 2.738294 1.038597 -0.094436 16 1 0 1.761358 2.549738 -0.057401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.438073 2.832542 0.000000 4 C 1.458257 2.438068 1.346761 0.000000 5 H 1.088694 2.133845 3.393156 2.183776 0.000000 6 H 2.129921 1.090003 3.922441 3.441751 2.493587 7 H 3.441753 3.922436 1.090005 2.129918 4.305213 8 H 2.183772 3.393146 2.133848 1.088694 2.457534 9 C 2.874646 2.526316 1.473442 2.469054 3.961729 10 C 2.469048 1.473444 2.526282 2.874626 3.470442 11 C 4.216735 3.778992 2.442160 3.674477 5.302727 12 H 4.916001 4.216835 3.452069 4.599010 5.998758 13 H 4.876397 4.662062 2.703014 4.044086 5.934404 14 C 3.674250 2.441913 3.778766 4.216512 4.572727 15 H 4.598788 3.451835 4.216572 4.915770 5.559216 16 H 4.044095 2.702972 4.661995 4.876391 4.765622 6 7 8 9 10 6 H 0.000000 7 H 5.012280 0.000000 8 H 4.305203 2.493581 0.000000 9 C 3.497937 2.187349 3.470445 0.000000 10 C 2.187349 3.497894 3.961707 1.487504 0.000000 11 C 4.655803 2.638803 4.572947 1.343583 2.485887 12 H 4.919559 3.718631 5.559427 2.140500 2.769880 13 H 5.610815 2.440096 4.765594 2.136902 3.486005 14 C 2.638555 4.655579 5.302509 2.485695 1.343342 15 H 3.718393 4.919287 5.998537 2.769602 2.140246 16 H 2.439994 5.610720 5.934416 3.485912 2.136831 11 12 13 14 15 11 C 0.000000 12 H 1.079911 0.000000 13 H 1.079547 1.799940 0.000000 14 C 2.942171 2.700540 4.021289 0.000000 15 H 2.700342 2.085328 3.721686 1.079917 0.000000 16 H 4.021250 3.721707 5.100498 1.079536 1.799812 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.848409 0.728441 0.027256 2 6 0 -0.690244 1.415641 0.040206 3 6 0 -0.689941 -1.415745 -0.040703 4 6 0 -1.848258 -0.728817 -0.026717 5 1 0 -2.815704 1.227253 0.055228 6 1 0 -0.674398 2.504833 0.079158 7 1 0 -0.673873 -2.504892 -0.080845 8 1 0 -2.815455 -1.227836 -0.054376 9 6 0 0.620574 -0.743673 0.002892 10 6 0 0.620401 0.743818 -0.003402 11 6 0 1.749807 -1.469971 0.053297 12 1 0 2.738724 -1.038105 0.095043 13 1 0 1.761822 -2.549438 0.058702 14 6 0 1.749277 1.470279 -0.053008 15 1 0 2.738294 1.038597 -0.094436 16 1 0 1.761358 2.549738 -0.057401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165804 2.3558655 1.3611104 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.2173933234 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= 136 RedAO= T EigKep= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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=44760352. 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) = -309.604262386 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0098 ********************************************************************** 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) (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) (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 -- -10.20146 -10.20118 -10.19067 -10.19044 -10.18976 Alpha occ. eigenvalues -- -10.18964 -10.18081 -10.18078 -0.85234 -0.77813 Alpha occ. eigenvalues -- -0.76591 -0.69595 -0.64411 -0.58753 -0.56022 Alpha occ. eigenvalues -- -0.50091 -0.47771 -0.46664 -0.42116 -0.41977 Alpha occ. eigenvalues -- -0.39907 -0.38361 -0.37082 -0.34696 -0.32729 Alpha occ. eigenvalues -- -0.28568 -0.27805 -0.18993 Alpha virt. eigenvalues -- -0.06606 0.02897 0.04844 0.10034 0.11488 Alpha virt. eigenvalues -- 0.12441 0.15734 0.17336 0.17344 0.17987 Alpha virt. eigenvalues -- 0.19785 0.21599 0.24247 0.29576 0.32947 Alpha virt. eigenvalues -- 0.33372 0.35366 0.43577 0.48052 0.48749 Alpha virt. eigenvalues -- 0.50277 0.51046 0.52663 0.55903 0.56927 Alpha virt. eigenvalues -- 0.57316 0.58088 0.60395 0.63052 0.63641 Alpha virt. eigenvalues -- 0.63966 0.65959 0.67399 0.68571 0.68933 Alpha virt. eigenvalues -- 0.71435 0.81485 0.82359 0.82724 0.83764 Alpha virt. eigenvalues -- 0.84829 0.87195 0.90286 0.93369 0.94735 Alpha virt. eigenvalues -- 0.95292 0.97431 1.00448 1.04647 1.05168 Alpha virt. eigenvalues -- 1.08212 1.13117 1.16386 1.19232 1.25736 Alpha virt. eigenvalues -- 1.26111 1.32620 1.33141 1.39854 1.43898 Alpha virt. eigenvalues -- 1.45264 1.48400 1.49112 1.50375 1.55266 Alpha virt. eigenvalues -- 1.65412 1.70825 1.71431 1.73614 1.85552 Alpha virt. eigenvalues -- 1.88106 1.88845 1.91727 1.96994 1.98225 Alpha virt. eigenvalues -- 1.98369 2.04973 2.07182 2.12384 2.17952 Alpha virt. eigenvalues -- 2.20156 2.20467 2.26855 2.30798 2.32588 Alpha virt. eigenvalues -- 2.35059 2.35586 2.39365 2.52863 2.55149 Alpha virt. eigenvalues -- 2.61042 2.61528 2.67594 2.72029 2.78541 Alpha virt. eigenvalues -- 2.83557 2.84736 2.97400 3.18822 3.36853 Alpha virt. eigenvalues -- 4.06341 4.10137 4.13420 4.16570 4.17460 Alpha virt. eigenvalues -- 4.36248 4.40557 4.71727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916052 0.577547 -0.021941 0.429821 0.356069 -0.044788 2 C 0.577547 5.043194 -0.062258 -0.021946 -0.036511 0.355366 3 C -0.021941 -0.062258 5.043171 0.577570 0.004574 0.000285 4 C 0.429821 -0.021946 0.577570 4.916025 -0.042795 0.004641 5 H 0.356069 -0.036511 0.004574 -0.042795 0.594228 -0.005952 6 H -0.044788 0.355366 0.000285 0.004641 -0.005952 0.600897 7 H 0.004640 0.000286 0.355360 -0.044784 -0.000186 0.000017 8 H -0.042794 0.004573 -0.036515 0.356075 -0.004708 -0.000186 9 C -0.034255 -0.011081 0.397598 -0.011572 0.000732 0.004517 10 C -0.011551 0.397630 -0.011071 -0.034254 0.003348 -0.041161 11 C -0.000784 0.013019 -0.089381 0.009174 0.000008 -0.000126 12 H 0.000021 -0.000116 0.005274 -0.000276 0.000000 -0.000010 13 H 0.000021 -0.000178 -0.008175 0.000192 0.000000 0.000002 14 C 0.009184 -0.089426 0.013026 -0.000784 -0.000214 -0.009907 15 H -0.000276 0.005278 -0.000116 0.000021 0.000003 0.000014 16 H 0.000193 -0.008184 -0.000178 0.000021 -0.000016 0.007006 7 8 9 10 11 12 1 C 0.004640 -0.042794 -0.034255 -0.011551 -0.000784 0.000021 2 C 0.000286 0.004573 -0.011081 0.397630 0.013019 -0.000116 3 C 0.355360 -0.036515 0.397598 -0.011071 -0.089381 0.005274 4 C -0.044784 0.356075 -0.011572 -0.034254 0.009174 -0.000276 5 H -0.000186 -0.004708 0.000732 0.003348 0.000008 0.000000 6 H 0.000017 -0.000186 0.004517 -0.041161 -0.000126 -0.000010 7 H 0.600887 -0.005953 -0.041155 0.004516 -0.009901 0.000014 8 H -0.005953 0.594221 0.003349 0.000732 -0.000214 0.000003 9 C -0.041155 0.003349 4.619531 0.401943 0.578142 -0.009029 10 C 0.004516 0.000732 0.401943 4.619253 -0.063231 -0.012499 11 C -0.009901 -0.000214 0.578142 -0.063231 5.342085 0.341741 12 H 0.000014 0.000003 -0.009029 -0.012499 0.341741 0.560336 13 H 0.007005 -0.000016 -0.018084 0.004236 0.354243 -0.045093 14 C -0.000126 0.000008 -0.063269 0.578143 -0.041337 0.007006 15 H -0.000010 0.000000 -0.012504 -0.009011 0.007009 0.006592 16 H 0.000002 0.000000 0.004237 -0.018072 0.000200 -0.000128 13 14 15 16 1 C 0.000021 0.009184 -0.000276 0.000193 2 C -0.000178 -0.089426 0.005278 -0.008184 3 C -0.008175 0.013026 -0.000116 -0.000178 4 C 0.000192 -0.000784 0.000021 0.000021 5 H 0.000000 -0.000214 0.000003 -0.000016 6 H 0.000002 -0.009907 0.000014 0.007006 7 H 0.007005 -0.000126 -0.000010 0.000002 8 H -0.000016 0.000008 0.000000 0.000000 9 C -0.018084 -0.063269 -0.012504 0.004237 10 C 0.004236 0.578143 -0.009011 -0.018072 11 C 0.354243 -0.041337 0.007009 0.000200 12 H -0.045093 0.007006 0.006592 -0.000128 13 H 0.558673 0.000201 -0.000128 0.000002 14 C 0.000201 5.342281 0.341709 0.354240 15 H -0.000128 0.341709 0.560389 -0.045111 16 H 0.000002 0.354240 -0.045111 0.558682 Mulliken charges: 1 1 C -0.137159 2 C -0.167192 3 C -0.167222 4 C -0.137128 5 H 0.131422 6 H 0.129385 7 H 0.129388 8 H 0.131426 9 C 0.190901 10 C 0.191049 11 C -0.440645 12 H 0.146163 13 H 0.147100 14 C -0.440735 15 H 0.146140 16 H 0.147105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005737 2 C -0.037807 3 C -0.037834 4 C -0.005702 9 C 0.190901 10 C 0.191049 11 C -0.147382 14 C -0.147489 Electronic spatial extent (au): = 886.1050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1056 Y= 0.0002 Z= 0.0002 Tot= 0.1056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8440 YY= -42.5600 ZZ= -51.4513 XY= 0.0008 XZ= 0.0013 YZ= 0.1414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4411 YY= 2.7251 ZZ= -6.1662 XY= 0.0008 XZ= 0.0013 YZ= 0.1414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5928 YYY= 0.0022 ZZZ= -0.0003 XYY= 0.5435 XXY= 0.0008 XXZ= 0.0083 XZZ= -0.3156 YZZ= 0.0003 YYZ= -0.0003 XYZ= -0.5162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.3385 YYYY= -458.8878 ZZZZ= -53.9023 XXXY= 0.0075 XXXZ= 0.0022 YYYX= 0.0029 YYYZ= 0.8910 ZZZX= 0.0014 ZZZY= 0.1593 XXYY= -184.4278 XXZZ= -131.3291 YYZZ= -102.2065 XXYZ= -0.0713 YYXZ= 0.0145 ZZXY= 0.0011 N-N= 3.242173933234D+02 E-N=-1.364724868299D+03 KE= 3.066016249691D+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 -0.003918881 -0.005754403 0.000177315 2 6 0.008699164 0.002869480 -0.000019413 3 6 0.008721043 -0.002881959 -0.000003014 4 6 -0.003917800 0.005758558 -0.000186191 5 1 0.002640880 0.002151656 -0.000032958 6 1 -0.001251969 -0.001802180 -0.000422842 7 1 -0.001253633 0.001800331 0.000463489 8 1 0.002642053 -0.002151666 0.000025867 9 6 -0.010601929 -0.003517701 -0.000490450 10 6 -0.010806787 0.003401574 0.000516454 11 6 0.008113451 -0.006515998 0.000326507 12 1 0.002076020 0.004576356 0.000624540 13 1 -0.005785769 -0.005287839 -0.000591873 14 6 0.008371681 0.006632967 -0.000325437 15 1 0.002080214 -0.004577440 -0.000629329 16 1 -0.005807741 0.005298263 0.000567336 ------------------------------------------------------------------- Cartesian Forces: Max 0.010806787 RMS 0.004448796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010269201 RMS 0.003339308 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01037 0.01453 0.01592 0.01772 0.01851 Eigenvalues --- 0.01997 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02835 0.02838 0.02838 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22416 0.24427 0.24999 Eigenvalues --- 0.25000 0.32852 0.34037 0.34812 0.34812 Eigenvalues --- 0.34964 0.34964 0.35052 0.36004 0.36005 Eigenvalues --- 0.36049 0.36051 0.36614 0.53121 0.54833 Eigenvalues --- 0.56409 0.56463 RFO step: Lambda=-3.07082992D-03 EMin= 1.03659682D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04197777 RMS(Int)= 0.00078445 Iteration 2 RMS(Cart)= 0.00093933 RMS(Int)= 0.00005416 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00005416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00189 0.00000 0.00333 0.00333 2.54833 R2 2.75571 -0.00204 0.00000 -0.00558 -0.00558 2.75012 R3 2.05733 -0.00136 0.00000 -0.00386 -0.00386 2.05347 R4 2.05981 -0.00183 0.00000 -0.00522 -0.00522 2.05459 R5 2.78441 -0.00572 0.00000 -0.01600 -0.01600 2.76841 R6 2.54501 0.00189 0.00000 0.00333 0.00333 2.54834 R7 2.05981 -0.00183 0.00000 -0.00522 -0.00522 2.05459 R8 2.78440 -0.00574 0.00000 -0.01604 -0.01604 2.76836 R9 2.05733 -0.00136 0.00000 -0.00386 -0.00386 2.05347 R10 2.81098 0.01027 0.00000 0.03035 0.03034 2.84132 R11 2.53900 0.00762 0.00000 0.01344 0.01344 2.55244 R12 2.53855 0.00789 0.00000 0.01391 0.01391 2.55245 R13 2.04074 0.00376 0.00000 0.01034 0.01034 2.05108 R14 2.04005 0.00522 0.00000 0.01436 0.01436 2.05441 R15 2.04075 0.00376 0.00000 0.01035 0.01035 2.05110 R16 2.04003 0.00523 0.00000 0.01439 0.01439 2.05441 A1 2.10619 0.00031 0.00000 0.00093 0.00094 2.10713 A2 2.12944 -0.00337 0.00000 -0.02016 -0.02017 2.10927 A3 2.04756 0.00305 0.00000 0.01922 0.01922 2.06677 A4 2.12084 -0.00148 0.00000 -0.00868 -0.00869 2.11215 A5 2.13177 0.00045 0.00000 0.00189 0.00189 2.13366 A6 2.03057 0.00103 0.00000 0.00675 0.00673 2.03730 A7 2.12083 -0.00148 0.00000 -0.00867 -0.00868 2.11215 A8 2.13178 0.00044 0.00000 0.00186 0.00186 2.13364 A9 2.03057 0.00104 0.00000 0.00677 0.00675 2.03732 A10 2.10619 0.00031 0.00000 0.00094 0.00094 2.10714 A11 2.04755 0.00306 0.00000 0.01923 0.01922 2.06677 A12 2.12944 -0.00337 0.00000 -0.02017 -0.02017 2.10926 A13 2.04417 -0.00075 0.00000 -0.00270 -0.00270 2.04147 A14 2.09679 -0.00688 0.00000 -0.02734 -0.02734 2.06945 A15 2.14221 0.00763 0.00000 0.02999 0.02998 2.17219 A16 2.04421 -0.00077 0.00000 -0.00278 -0.00279 2.04142 A17 2.09673 -0.00686 0.00000 -0.02724 -0.02725 2.06948 A18 2.14223 0.00763 0.00000 0.02998 0.02997 2.17220 A19 2.15906 -0.00057 0.00000 -0.00352 -0.00352 2.15554 A20 2.15324 -0.00570 0.00000 -0.03493 -0.03493 2.11831 A21 1.97088 0.00627 0.00000 0.03844 0.03844 2.00932 A22 2.15899 -0.00056 0.00000 -0.00343 -0.00344 2.15555 A23 2.15352 -0.00572 0.00000 -0.03510 -0.03511 2.11841 A24 1.97067 0.00628 0.00000 0.03853 0.03853 2.00920 D1 3.14028 -0.00019 0.00000 -0.00997 -0.00987 3.13042 D2 0.00367 0.00000 0.00000 -0.00092 -0.00092 0.00274 D3 -0.00029 -0.00009 0.00000 -0.00521 -0.00519 -0.00548 D4 -3.13690 0.00011 0.00000 0.00384 0.00375 -3.13315 D5 0.02067 0.00009 0.00000 0.00091 0.00091 0.02158 D6 -3.12133 -0.00002 0.00000 -0.00405 -0.00409 -3.12541 D7 -3.12190 -0.00001 0.00000 -0.00365 -0.00368 -3.12558 D8 0.01929 -0.00012 0.00000 -0.00862 -0.00867 0.01062 D9 -0.04989 0.00006 0.00000 0.00216 0.00215 -0.04775 D10 3.08609 -0.00006 0.00000 -0.00589 -0.00571 3.08038 D11 3.09643 0.00026 0.00000 0.01080 0.01077 3.10720 D12 -0.05077 0.00013 0.00000 0.00276 0.00291 -0.04786 D13 3.14155 -0.00021 0.00000 -0.01077 -0.01068 3.13087 D14 0.00038 -0.00010 0.00000 -0.00558 -0.00557 -0.00519 D15 0.00460 -0.00001 0.00000 -0.00148 -0.00148 0.00311 D16 -3.13657 0.00010 0.00000 0.00372 0.00362 -3.13295 D17 -0.05079 0.00007 0.00000 0.00269 0.00268 -0.04811 D18 3.08450 -0.00004 0.00000 -0.00464 -0.00448 3.08003 D19 3.09521 0.00027 0.00000 0.01157 0.01154 3.10676 D20 -0.05268 0.00016 0.00000 0.00424 0.00438 -0.04829 D21 0.07085 -0.00004 0.00000 -0.00277 -0.00276 0.06809 D22 -3.06498 0.00014 0.00000 0.00570 0.00581 -3.05917 D23 -3.06427 0.00013 0.00000 0.00500 0.00510 -3.05917 D24 0.08309 0.00032 0.00000 0.01347 0.01367 0.09676 D25 -3.13257 0.00055 0.00000 0.01886 0.01885 -3.11372 D26 0.00629 0.00039 0.00000 0.01390 0.01390 0.02018 D27 0.00236 0.00039 0.00000 0.01096 0.01097 0.01333 D28 3.14122 0.00024 0.00000 0.00600 0.00601 -3.13596 D29 -3.13289 0.00055 0.00000 0.01927 0.01927 -3.11362 D30 0.00668 0.00037 0.00000 0.01350 0.01350 0.02018 D31 0.00277 0.00039 0.00000 0.01064 0.01064 0.01342 D32 -3.14084 0.00021 0.00000 0.00487 0.00488 -3.13597 Item Value Threshold Converged? Maximum Force 0.010269 0.000450 NO RMS Force 0.003339 0.000300 NO Maximum Displacement 0.144605 0.001800 NO RMS Displacement 0.042200 0.001200 NO Predicted change in Energy=-1.559342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833253 0.726893 0.028414 2 6 0 -0.674228 1.416068 0.042661 3 6 0 -0.673906 -1.416218 -0.042739 4 6 0 -1.833087 -0.727304 -0.028283 5 1 0 -2.789014 1.243320 0.053641 6 1 0 -0.668974 2.502827 0.074552 7 1 0 -0.668413 -2.502965 -0.075057 8 1 0 -2.788730 -1.243949 -0.053493 9 6 0 0.630935 -0.751710 0.000997 10 6 0 0.630795 0.751851 -0.000851 11 6 0 1.743413 -1.515749 0.055889 12 1 0 2.747632 -1.108358 0.116171 13 1 0 1.685300 -2.601319 0.049162 14 6 0 1.743134 1.516115 -0.055559 15 1 0 2.747457 1.108936 -0.115756 16 1 0 1.684915 2.601683 -0.048855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348519 0.000000 3 C 2.437637 2.833574 0.000000 4 C 1.455302 2.437628 1.348522 0.000000 5 H 1.086652 2.121858 3.399429 2.191773 0.000000 6 H 2.124057 1.087240 3.920803 3.435038 2.466042 7 H 3.435046 3.920805 1.087241 2.124058 4.306758 8 H 2.191772 3.399420 2.121856 1.086651 2.489576 9 C 2.873890 2.530701 1.464955 2.464316 3.959668 10 C 2.464349 1.464979 2.530716 2.873912 3.455374 11 C 4.221699 3.800094 2.421376 3.663343 5.306163 12 H 4.935621 4.252911 3.439034 4.598810 6.015709 13 H 4.843310 4.659058 2.641735 3.987101 5.899217 14 C 3.663396 2.421424 3.800109 4.221733 4.541664 15 H 4.598874 3.439092 4.252935 4.935667 5.540692 16 H 3.987269 2.641896 4.659142 4.843441 4.676719 6 7 8 9 10 6 H 0.000000 7 H 5.008027 0.000000 8 H 4.306750 2.466035 0.000000 9 C 3.505309 2.181967 3.455340 0.000000 10 C 2.181973 3.505320 3.959690 1.503562 0.000000 11 C 4.687101 2.609338 4.541603 1.350695 2.526489 12 H 4.971477 3.694707 5.540620 2.149621 2.820473 13 H 5.620993 2.359040 4.676530 2.129568 3.515428 14 C 2.609367 4.687104 5.306199 2.526503 1.350700 15 H 3.694746 4.971484 6.015755 2.820515 2.149644 16 H 2.359194 5.621056 5.899357 3.515481 2.129637 11 12 13 14 15 11 C 0.000000 12 H 1.085384 0.000000 13 H 1.087145 1.833568 0.000000 14 C 3.033912 2.815380 4.119172 0.000000 15 H 2.815411 2.229391 3.862819 1.085395 0.000000 16 H 4.119180 3.862772 5.203926 1.087149 1.833511 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.839452 0.727141 0.028820 2 6 0 -0.680329 1.416144 0.043408 3 6 0 -0.680412 -1.416095 -0.043564 4 6 0 -1.839495 -0.727024 -0.028685 5 1 0 -2.795139 1.243690 0.054368 6 1 0 -0.674919 2.502884 0.075903 7 1 0 -0.675074 -2.502824 -0.076487 8 1 0 -2.795212 -1.243520 -0.054148 9 6 0 0.624524 -0.751797 0.000494 10 6 0 0.624599 0.751765 -0.000519 11 6 0 1.736896 -1.516024 0.054922 12 1 0 2.741175 -1.108809 0.115395 13 1 0 1.678629 -2.601582 0.047595 14 6 0 1.737044 1.515902 -0.054841 15 1 0 2.741307 1.108614 -0.115300 16 1 0 1.678980 2.601474 -0.047532 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1276038 2.3868430 1.3550891 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.6026588628 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= 136 RedAO= T EigKep= 4.87D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 0.000002 0.000073 Ang= -0.06 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=44760352. 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) = -309.605747750 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0100 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 -0.002394125 -0.003473905 -0.000224926 2 6 0.002722750 -0.000524931 0.000209452 3 6 0.002703921 0.000529735 -0.000208230 4 6 -0.002396748 0.003469295 0.000224138 5 1 0.000348982 0.000794400 -0.000073271 6 1 -0.000596303 -0.000049789 -0.000000057 7 1 -0.000595465 0.000050431 0.000013900 8 1 0.000348347 -0.000793921 0.000068188 9 6 -0.002441105 0.001293436 0.000065490 10 6 -0.002458889 -0.001285655 -0.000072720 11 6 0.004716224 -0.000551431 0.000268976 12 1 -0.000477228 0.001515536 0.000008695 13 1 -0.001854748 0.000739630 -0.000208392 14 6 0.004726631 0.000549349 -0.000276684 15 1 -0.000484869 -0.001520103 -0.000004156 16 1 -0.001867376 -0.000742077 0.000209597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726631 RMS 0.001627504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004140893 RMS 0.001171115 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-03 DEPred=-1.56D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7367D-01 Trust test= 9.53D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.01457 0.01588 0.01770 0.01844 Eigenvalues --- 0.01990 0.02060 0.02183 0.02424 0.02826 Eigenvalues --- 0.02836 0.02837 0.02840 0.12244 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.22000 0.22389 0.24416 0.24998 Eigenvalues --- 0.28721 0.33814 0.34039 0.34812 0.34818 Eigenvalues --- 0.34964 0.34967 0.35631 0.35794 0.36005 Eigenvalues --- 0.36050 0.36107 0.41721 0.53133 0.54128 Eigenvalues --- 0.56414 0.56490 RFO step: Lambda=-3.85719322D-04 EMin= 1.03631574D-02 Quartic linear search produced a step of -0.01589. Iteration 1 RMS(Cart)= 0.01072069 RMS(Int)= 0.00004622 Iteration 2 RMS(Cart)= 0.00005592 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54833 0.00205 -0.00005 0.00420 0.00415 2.55248 R2 2.75012 -0.00212 0.00009 -0.00604 -0.00595 2.74417 R3 2.05347 0.00007 0.00006 -0.00035 -0.00029 2.05319 R4 2.05459 -0.00005 0.00008 -0.00088 -0.00080 2.05379 R5 2.76841 -0.00059 0.00025 -0.00403 -0.00378 2.76463 R6 2.54834 0.00205 -0.00005 0.00420 0.00414 2.55248 R7 2.05459 -0.00005 0.00008 -0.00088 -0.00080 2.05379 R8 2.76836 -0.00057 0.00025 -0.00399 -0.00374 2.76462 R9 2.05347 0.00007 0.00006 -0.00035 -0.00028 2.05319 R10 2.84132 -0.00414 -0.00048 -0.00818 -0.00866 2.83266 R11 2.55244 0.00100 -0.00021 0.00363 0.00342 2.55586 R12 2.55245 0.00099 -0.00022 0.00367 0.00345 2.55591 R13 2.05108 0.00013 -0.00016 0.00180 0.00163 2.05271 R14 2.05441 -0.00064 -0.00023 0.00027 0.00004 2.05445 R15 2.05110 0.00012 -0.00016 0.00178 0.00162 2.05272 R16 2.05441 -0.00064 -0.00023 0.00027 0.00004 2.05446 A1 2.10713 -0.00071 -0.00001 -0.00219 -0.00220 2.10492 A2 2.10927 -0.00053 0.00032 -0.00708 -0.00676 2.10251 A3 2.06677 0.00124 -0.00031 0.00927 0.00897 2.07574 A4 2.11215 -0.00082 0.00014 -0.00591 -0.00578 2.10637 A5 2.13366 0.00041 -0.00003 0.00212 0.00209 2.13575 A6 2.03730 0.00041 -0.00011 0.00375 0.00364 2.04094 A7 2.11215 -0.00082 0.00014 -0.00592 -0.00578 2.10637 A8 2.13364 0.00041 -0.00003 0.00213 0.00210 2.13574 A9 2.03732 0.00041 -0.00011 0.00374 0.00363 2.04095 A10 2.10714 -0.00072 -0.00001 -0.00220 -0.00222 2.10492 A11 2.06677 0.00124 -0.00031 0.00928 0.00897 2.07574 A12 2.10926 -0.00053 0.00032 -0.00708 -0.00675 2.10251 A13 2.04147 0.00030 0.00004 0.00005 0.00009 2.04156 A14 2.06945 0.00304 0.00043 0.00849 0.00893 2.07837 A15 2.17219 -0.00334 -0.00048 -0.00853 -0.00901 2.16318 A16 2.04142 0.00031 0.00004 0.00008 0.00012 2.04154 A17 2.06948 0.00303 0.00043 0.00847 0.00891 2.07838 A18 2.17220 -0.00334 -0.00048 -0.00854 -0.00902 2.16318 A19 2.15554 -0.00086 0.00006 -0.00579 -0.00573 2.14980 A20 2.11831 -0.00152 0.00055 -0.01419 -0.01364 2.10467 A21 2.00932 0.00238 -0.00061 0.01999 0.01938 2.02870 A22 2.15555 -0.00087 0.00005 -0.00578 -0.00573 2.14982 A23 2.11841 -0.00153 0.00056 -0.01429 -0.01374 2.10468 A24 2.00920 0.00240 -0.00061 0.02009 0.01948 2.02867 D1 3.13042 0.00001 0.00016 -0.00054 -0.00038 3.13004 D2 0.00274 0.00005 0.00001 0.00346 0.00348 0.00622 D3 -0.00548 -0.00001 0.00008 -0.00062 -0.00053 -0.00601 D4 -3.13315 0.00004 -0.00006 0.00338 0.00333 -3.12983 D5 0.02158 -0.00009 -0.00001 -0.00413 -0.00414 0.01744 D6 -3.12541 -0.00009 0.00006 -0.00432 -0.00425 -3.12966 D7 -3.12558 -0.00008 0.00006 -0.00411 -0.00404 -3.12962 D8 0.01062 -0.00007 0.00014 -0.00430 -0.00415 0.00647 D9 -0.04775 -0.00006 -0.00003 -0.00190 -0.00194 -0.04968 D10 3.08038 -0.00005 0.00009 -0.00131 -0.00122 3.07916 D11 3.10720 0.00000 -0.00017 0.00201 0.00185 3.10905 D12 -0.04786 0.00000 -0.00005 0.00261 0.00257 -0.04528 D13 3.13087 0.00000 0.00017 -0.00103 -0.00085 3.13002 D14 -0.00519 -0.00002 0.00009 -0.00089 -0.00079 -0.00598 D15 0.00311 0.00005 0.00002 0.00305 0.00307 0.00619 D16 -3.13295 0.00003 -0.00006 0.00319 0.00314 -3.12981 D17 -0.04811 -0.00005 -0.00004 -0.00150 -0.00155 -0.04965 D18 3.08003 -0.00005 0.00007 -0.00092 -0.00085 3.07918 D19 3.10676 0.00001 -0.00018 0.00248 0.00231 3.10907 D20 -0.04829 0.00001 -0.00007 0.00307 0.00301 -0.04528 D21 0.06809 0.00003 0.00004 0.00073 0.00078 0.06886 D22 -3.05917 -0.00003 -0.00009 -0.00005 -0.00014 -3.05930 D23 -3.05917 -0.00003 -0.00008 -0.00004 -0.00011 -3.05929 D24 0.09676 -0.00009 -0.00022 -0.00082 -0.00103 0.09573 D25 -3.11372 0.00001 -0.00030 0.00250 0.00220 -3.11152 D26 0.02018 0.00008 -0.00022 0.00420 0.00398 0.02416 D27 0.01333 0.00004 -0.00017 0.00321 0.00304 0.01637 D28 -3.13596 0.00011 -0.00010 0.00491 0.00482 -3.13114 D29 -3.11362 0.00000 -0.00031 0.00238 0.00207 -3.11155 D30 0.02018 0.00008 -0.00021 0.00411 0.00389 0.02407 D31 0.01342 0.00004 -0.00017 0.00311 0.00294 0.01635 D32 -3.13597 0.00011 -0.00008 0.00483 0.00476 -3.13121 Item Value Threshold Converged? Maximum Force 0.004141 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.049946 0.001800 NO RMS Displacement 0.010731 0.001200 NO Predicted change in Energy=-1.941553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836861 0.725361 0.027373 2 6 0 -0.674399 1.413007 0.043253 3 6 0 -0.674102 -1.413161 -0.043193 4 6 0 -1.836709 -0.725756 -0.027429 5 1 0 -2.787818 1.250376 0.050258 6 1 0 -0.672997 2.499404 0.073464 7 1 0 -0.672477 -2.499558 -0.073388 8 1 0 -2.787555 -1.250969 -0.050364 9 6 0 0.628897 -0.749428 0.000956 10 6 0 0.628748 0.749549 -0.000806 11 6 0 1.749738 -1.504410 0.055580 12 1 0 2.748520 -1.081928 0.117870 13 1 0 1.686844 -2.589697 0.044042 14 6 0 1.749459 1.504772 -0.055333 15 1 0 2.748343 1.082511 -0.117522 16 1 0 1.686344 2.590050 -0.043866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350713 0.000000 3 C 2.435214 2.827490 0.000000 4 C 1.452151 2.435213 1.350714 0.000000 5 H 1.086501 2.119678 3.401611 2.194479 0.000000 6 H 2.122246 1.086818 3.914304 3.430169 2.456232 7 H 3.430166 3.914303 1.086817 2.122244 4.307198 8 H 2.194480 3.401611 2.119680 1.086501 2.503368 9 C 2.873267 2.525172 1.462976 2.465883 3.959240 10 C 2.465888 1.462980 2.525179 2.873274 3.453455 11 C 4.223312 3.793141 2.427567 3.670939 5.308323 12 H 4.929523 4.236347 3.442382 4.601335 6.007932 13 H 4.838015 4.647269 2.639301 3.986829 5.896507 14 C 3.670968 2.427597 3.793169 4.223343 4.545629 15 H 4.601374 3.442418 4.236394 4.929568 5.541246 16 H 3.986867 2.639342 4.647301 4.838051 4.671371 6 7 8 9 10 6 H 0.000000 7 H 5.001118 0.000000 8 H 4.307201 2.456228 0.000000 9 C 3.500727 2.182214 3.453451 0.000000 10 C 2.182212 3.500735 3.959249 1.498977 0.000000 11 C 4.679796 2.621847 4.545601 1.352504 2.517961 12 H 4.953250 3.708028 5.541209 2.148726 2.803894 13 H 5.609694 2.363962 4.671333 2.123134 3.503162 14 C 2.621865 4.679824 5.308354 2.517984 1.352527 15 H 3.708050 4.953299 6.007979 2.803941 2.148760 16 H 2.363995 5.609725 5.896545 3.503186 2.123160 11 12 13 14 15 11 C 0.000000 12 H 1.086248 0.000000 13 H 1.087169 1.845528 0.000000 14 C 3.011225 2.778333 4.096153 0.000000 15 H 2.778369 2.177200 3.825963 1.086252 0.000000 16 H 4.096158 3.825937 5.180493 1.087172 1.845519 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.843158 0.725591 0.027602 2 6 0 -0.680608 1.413084 0.043631 3 6 0 -0.680673 -1.413059 -0.043620 4 6 0 -1.843191 -0.725510 -0.027614 5 1 0 -2.794047 1.250719 0.050675 6 1 0 -0.679067 2.499473 0.074152 7 1 0 -0.679187 -2.499447 -0.074125 8 1 0 -2.794106 -1.250597 -0.050660 9 6 0 0.622412 -0.749503 0.000666 10 6 0 0.622453 0.749474 -0.000669 11 6 0 1.743160 -1.504643 0.055029 12 1 0 2.741997 -1.082305 0.117399 13 1 0 1.680128 -2.589919 0.043185 14 6 0 1.743257 1.504571 -0.055026 15 1 0 2.742086 1.082200 -0.117375 16 1 0 1.680281 2.589853 -0.043247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1550513 2.3777639 1.3572474 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8121143396 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= 136 RedAO= T EigKep= 4.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 -0.000007 Ang= 0.02 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=44760352. 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) = -309.605955548 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0100 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 -0.000347081 -0.000881283 -0.000028541 2 6 0.000796871 -0.000227287 -0.000027701 3 6 0.000790076 0.000230649 0.000023798 4 6 -0.000346643 0.000879893 0.000030998 5 1 -0.000038773 0.000194393 -0.000017757 6 1 -0.000210744 0.000319087 0.000051406 7 1 -0.000209732 -0.000319570 -0.000051189 8 1 -0.000038549 -0.000194135 0.000016753 9 6 -0.000294889 0.000141626 -0.000093575 10 6 -0.000280855 -0.000129810 0.000095749 11 6 0.001090337 -0.000530087 0.000092775 12 1 -0.000997420 -0.000254764 -0.000002308 13 1 0.000008640 0.000749794 0.000005627 14 6 0.001072731 0.000520377 -0.000094909 15 1 -0.001000791 0.000252834 0.000001805 16 1 0.000006823 -0.000751717 -0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090337 RMS 0.000454554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018705 RMS 0.000256219 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-04 DEPred=-1.94D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 6.2843D-01 1.4498D-01 Trust test= 1.07D+00 RLast= 4.83D-02 DXMaxT set to 3.74D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01037 0.01456 0.01583 0.01770 0.01842 Eigenvalues --- 0.01986 0.02054 0.02183 0.02421 0.02811 Eigenvalues --- 0.02836 0.02837 0.02841 0.11452 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16156 0.22000 0.22392 0.24416 0.24998 Eigenvalues --- 0.28721 0.33801 0.34034 0.34812 0.34857 Eigenvalues --- 0.34964 0.34976 0.35623 0.36005 0.36010 Eigenvalues --- 0.36050 0.37933 0.40287 0.53118 0.53405 Eigenvalues --- 0.56398 0.56467 RFO step: Lambda=-1.64736156D-05 EMin= 1.03743137D-02 Quartic linear search produced a step of 0.07546. Iteration 1 RMS(Cart)= 0.00402970 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55248 0.00042 0.00031 0.00069 0.00100 2.55348 R2 2.74417 -0.00052 -0.00045 -0.00130 -0.00175 2.74242 R3 2.05319 0.00013 -0.00002 0.00035 0.00032 2.05351 R4 2.05379 0.00032 -0.00006 0.00094 0.00088 2.05467 R5 2.76463 -0.00021 -0.00029 -0.00074 -0.00102 2.76361 R6 2.55248 0.00041 0.00031 0.00069 0.00100 2.55348 R7 2.05379 0.00032 -0.00006 0.00094 0.00088 2.05467 R8 2.76462 -0.00021 -0.00028 -0.00073 -0.00101 2.76361 R9 2.05319 0.00013 -0.00002 0.00034 0.00032 2.05351 R10 2.83266 -0.00018 -0.00065 0.00018 -0.00047 2.83218 R11 2.55586 0.00011 0.00026 0.00026 0.00052 2.55638 R12 2.55591 0.00008 0.00026 0.00021 0.00048 2.55638 R13 2.05271 -0.00102 0.00012 -0.00293 -0.00281 2.04990 R14 2.05445 -0.00075 0.00000 -0.00201 -0.00201 2.05244 R15 2.05272 -0.00102 0.00012 -0.00294 -0.00282 2.04990 R16 2.05446 -0.00075 0.00000 -0.00202 -0.00201 2.05244 A1 2.10492 -0.00004 -0.00017 0.00000 -0.00017 2.10475 A2 2.10251 -0.00014 -0.00051 -0.00100 -0.00151 2.10100 A3 2.07574 0.00017 0.00068 0.00099 0.00167 2.07741 A4 2.10637 -0.00022 -0.00044 -0.00136 -0.00180 2.10458 A5 2.13575 0.00001 0.00016 -0.00002 0.00013 2.13588 A6 2.04094 0.00021 0.00027 0.00138 0.00165 2.04259 A7 2.10637 -0.00022 -0.00044 -0.00136 -0.00179 2.10457 A8 2.13574 0.00001 0.00016 -0.00002 0.00014 2.13588 A9 2.04095 0.00021 0.00027 0.00137 0.00164 2.04259 A10 2.10492 -0.00004 -0.00017 0.00000 -0.00017 2.10475 A11 2.07574 0.00017 0.00068 0.00099 0.00167 2.07741 A12 2.10251 -0.00014 -0.00051 -0.00100 -0.00151 2.10100 A13 2.04156 0.00002 0.00001 -0.00008 -0.00008 2.04148 A14 2.07837 0.00015 0.00067 -0.00008 0.00059 2.07896 A15 2.16318 -0.00017 -0.00068 0.00014 -0.00054 2.16264 A16 2.04154 0.00002 0.00001 -0.00007 -0.00006 2.04148 A17 2.07838 0.00014 0.00067 -0.00009 0.00058 2.07896 A18 2.16318 -0.00017 -0.00068 0.00014 -0.00054 2.16264 A19 2.14980 -0.00019 -0.00043 -0.00106 -0.00149 2.14831 A20 2.10467 0.00006 -0.00103 0.00044 -0.00059 2.10408 A21 2.02870 0.00013 0.00146 0.00061 0.00207 2.03077 A22 2.14982 -0.00019 -0.00043 -0.00107 -0.00151 2.14832 A23 2.10468 0.00006 -0.00104 0.00043 -0.00061 2.10407 A24 2.02867 0.00013 0.00147 0.00063 0.00210 2.03078 D1 3.13004 0.00000 -0.00003 -0.00027 -0.00030 3.12974 D2 0.00622 0.00000 0.00026 0.00013 0.00039 0.00662 D3 -0.00601 0.00001 -0.00004 0.00049 0.00045 -0.00556 D4 -3.12983 0.00001 0.00025 0.00089 0.00114 -3.12868 D5 0.01744 0.00000 -0.00031 0.00109 0.00077 0.01821 D6 -3.12966 0.00000 -0.00032 0.00038 0.00006 -3.12960 D7 -3.12962 -0.00001 -0.00030 0.00033 0.00002 -3.12959 D8 0.00647 -0.00001 -0.00031 -0.00037 -0.00069 0.00578 D9 -0.04968 -0.00002 -0.00015 -0.00242 -0.00256 -0.05225 D10 3.07916 -0.00005 -0.00009 -0.00451 -0.00460 3.07456 D11 3.10905 -0.00002 0.00014 -0.00200 -0.00186 3.10719 D12 -0.04528 -0.00004 0.00019 -0.00409 -0.00390 -0.04918 D13 3.13002 0.00000 -0.00006 -0.00025 -0.00031 3.12972 D14 -0.00598 0.00001 -0.00006 0.00046 0.00040 -0.00558 D15 0.00619 0.00000 0.00023 0.00019 0.00042 0.00661 D16 -3.12981 0.00001 0.00024 0.00089 0.00113 -3.12868 D17 -0.04965 -0.00002 -0.00012 -0.00247 -0.00259 -0.05224 D18 3.07918 -0.00005 -0.00006 -0.00452 -0.00459 3.07459 D19 3.10907 -0.00002 0.00017 -0.00203 -0.00185 3.10722 D20 -0.04528 -0.00004 0.00023 -0.00408 -0.00386 -0.04914 D21 0.06886 0.00003 0.00006 0.00346 0.00352 0.07239 D22 -3.05930 0.00005 -0.00001 0.00567 0.00566 -3.05365 D23 -3.05929 0.00005 -0.00001 0.00563 0.00562 -3.05366 D24 0.09573 0.00008 -0.00008 0.00783 0.00776 0.10349 D25 -3.11152 0.00006 0.00017 0.00308 0.00325 -3.10827 D26 0.02416 0.00001 0.00030 0.00107 0.00137 0.02553 D27 0.01637 0.00004 0.00023 0.00087 0.00110 0.01747 D28 -3.13114 -0.00001 0.00036 -0.00114 -0.00078 -3.13192 D29 -3.11155 0.00006 0.00016 0.00312 0.00328 -3.10827 D30 0.02407 0.00002 0.00029 0.00117 0.00146 0.02553 D31 0.01635 0.00004 0.00022 0.00088 0.00110 0.01745 D32 -3.13121 -0.00001 0.00036 -0.00108 -0.00072 -3.13193 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.016101 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-9.292873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836735 0.724833 0.029188 2 6 0 -0.673703 1.412528 0.046344 3 6 0 -0.673411 -1.412673 -0.046287 4 6 0 -1.836585 -0.725216 -0.029236 5 1 0 -2.786962 1.251474 0.053123 6 1 0 -0.674075 2.499319 0.079031 7 1 0 -0.673560 -2.499465 -0.078951 8 1 0 -2.786703 -1.252050 -0.053248 9 6 0 0.629080 -0.749304 0.000532 10 6 0 0.628924 0.749423 -0.000369 11 6 0 1.750341 -1.503859 0.059088 12 1 0 2.746584 -1.079972 0.126359 13 1 0 1.687460 -2.588080 0.047412 14 6 0 1.750033 1.504212 -0.058853 15 1 0 2.746371 1.080535 -0.126042 16 1 0 1.686917 2.588419 -0.047196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351244 0.000000 3 C 2.434738 2.826719 0.000000 4 C 1.451226 2.434739 1.351244 0.000000 5 H 1.086672 2.119398 3.402155 2.194835 0.000000 6 H 2.122042 1.087283 3.913999 3.429399 2.453993 7 H 3.429398 3.913999 1.087283 2.122041 4.307372 8 H 2.194836 3.402156 2.119399 1.086672 2.505783 9 C 2.873002 2.524452 1.462441 2.465962 3.959194 10 C 2.465959 1.462439 2.524450 2.873000 3.452998 11 C 4.223159 3.792290 2.427755 3.671528 5.308391 12 H 4.926822 4.232886 3.440475 4.599511 6.005093 13 H 4.836907 4.645423 2.638953 3.986857 5.895987 14 C 3.671523 2.427749 3.792289 4.223157 4.545408 15 H 4.599508 3.440471 4.232890 4.926824 5.538871 16 H 3.986842 2.638938 4.645416 4.836896 4.670447 6 7 8 9 10 6 H 0.000000 7 H 5.001280 0.000000 8 H 4.307374 2.453992 0.000000 9 C 3.501132 2.183176 3.453002 0.000000 10 C 2.183174 3.501131 3.959192 1.498727 0.000000 11 C 4.680131 2.624039 4.545415 1.352778 2.517616 12 H 4.951210 3.708707 5.538876 2.146858 2.801291 13 H 5.608875 2.366059 4.670465 2.122137 3.501673 14 C 2.624033 4.680132 5.308388 2.517616 1.352778 15 H 3.708700 4.951217 6.005095 2.801294 2.146860 16 H 2.366042 5.608871 5.895975 3.501670 2.122132 11 12 13 14 15 11 C 0.000000 12 H 1.084762 0.000000 13 H 1.086106 1.844551 0.000000 14 C 3.010382 2.775864 4.094150 0.000000 15 H 2.775868 2.175200 3.822318 1.084761 0.000000 16 H 4.094150 3.822317 5.177364 1.086106 1.844553 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.843334 0.725016 0.029350 2 6 0 -0.680232 1.412590 0.046594 3 6 0 -0.680228 -1.412593 -0.046589 4 6 0 -1.843332 -0.725022 -0.029357 5 1 0 -2.793507 1.251748 0.053425 6 1 0 -0.680494 2.499375 0.079494 7 1 0 -0.680488 -2.499378 -0.079465 8 1 0 -2.793505 -1.251755 -0.053435 9 6 0 0.622331 -0.749364 0.000309 10 6 0 0.622327 0.749364 -0.000300 11 6 0 1.743518 -1.504044 0.058673 12 1 0 2.739807 -1.080269 0.125988 13 1 0 1.680528 -2.588256 0.046788 14 6 0 1.743509 1.504050 -0.058680 15 1 0 2.739802 1.080286 -0.125991 16 1 0 1.680502 2.588262 -0.046808 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1568454 2.3774977 1.3576812 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8523493717 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= 136 RedAO= T EigKep= 4.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. 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) = -309.605966548 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0100 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 -0.000045034 -0.000097813 -0.000023150 2 6 0.000104324 0.000019652 0.000053879 3 6 0.000105727 -0.000019916 -0.000052782 4 6 -0.000044433 0.000098251 0.000023180 5 1 -0.000004328 0.000012199 -0.000005709 6 1 -0.000037221 0.000007993 0.000018833 7 1 -0.000037087 -0.000008136 -0.000019707 8 1 -0.000004244 -0.000012251 0.000005775 9 6 0.000002377 -0.000011733 0.000040736 10 6 0.000004706 0.000011298 -0.000041727 11 6 -0.000090092 -0.000017789 0.000082921 12 1 -0.000009182 -0.000013396 0.000041191 13 1 0.000076745 0.000038714 -0.000036541 14 6 -0.000090901 0.000018356 -0.000082159 15 1 -0.000008863 0.000013250 -0.000041476 16 1 0.000077506 -0.000038679 0.000036737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105727 RMS 0.000048462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093424 RMS 0.000037233 Search for a local minimum. Step number 4 out of a maximum of 82 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 1 2 3 4 DE= -1.10D-05 DEPred=-9.29D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 6.2843D-01 5.4732D-02 Trust test= 1.18D+00 RLast= 1.82D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00793 0.01456 0.01577 0.01774 0.01842 Eigenvalues --- 0.01984 0.02052 0.02185 0.02420 0.02708 Eigenvalues --- 0.02837 0.02837 0.02855 0.12571 0.15649 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16034 0.22000 0.22411 0.24413 0.24998 Eigenvalues --- 0.28616 0.33856 0.34033 0.34812 0.34863 Eigenvalues --- 0.34964 0.34972 0.35570 0.36005 0.36050 Eigenvalues --- 0.36055 0.40146 0.40835 0.53115 0.53345 Eigenvalues --- 0.56322 0.56445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.25586395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22758 -0.22758 Iteration 1 RMS(Cart)= 0.00525209 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55348 0.00006 0.00023 0.00016 0.00039 2.55387 R2 2.74242 -0.00005 -0.00040 -0.00018 -0.00058 2.74184 R3 2.05351 0.00001 0.00007 0.00001 0.00008 2.05359 R4 2.05467 0.00001 0.00020 -0.00003 0.00017 2.05484 R5 2.76361 -0.00002 -0.00023 -0.00011 -0.00035 2.76326 R6 2.55348 0.00006 0.00023 0.00016 0.00039 2.55387 R7 2.05467 0.00001 0.00020 -0.00003 0.00017 2.05484 R8 2.76361 -0.00002 -0.00023 -0.00012 -0.00035 2.76326 R9 2.05351 0.00001 0.00007 0.00001 0.00008 2.05359 R10 2.83218 0.00000 -0.00011 -0.00005 -0.00015 2.83203 R11 2.55638 -0.00002 0.00012 0.00002 0.00013 2.55651 R12 2.55638 -0.00002 0.00011 0.00002 0.00013 2.55651 R13 2.04990 -0.00001 -0.00064 0.00012 -0.00052 2.04938 R14 2.05244 -0.00004 -0.00046 -0.00003 -0.00049 2.05195 R15 2.04990 -0.00001 -0.00064 0.00012 -0.00052 2.04938 R16 2.05244 -0.00004 -0.00046 -0.00003 -0.00049 2.05195 A1 2.10475 0.00001 -0.00004 0.00001 -0.00003 2.10473 A2 2.10100 -0.00001 -0.00034 -0.00016 -0.00051 2.10050 A3 2.07741 0.00001 0.00038 0.00015 0.00053 2.07794 A4 2.10458 -0.00003 -0.00041 -0.00025 -0.00066 2.10392 A5 2.13588 -0.00002 0.00003 -0.00014 -0.00011 2.13577 A6 2.04259 0.00005 0.00038 0.00037 0.00074 2.04333 A7 2.10457 -0.00003 -0.00041 -0.00025 -0.00066 2.10392 A8 2.13588 -0.00002 0.00003 -0.00014 -0.00011 2.13577 A9 2.04259 0.00005 0.00037 0.00037 0.00074 2.04333 A10 2.10475 0.00001 -0.00004 0.00001 -0.00003 2.10473 A11 2.07741 0.00000 0.00038 0.00015 0.00053 2.07794 A12 2.10100 -0.00001 -0.00034 -0.00017 -0.00051 2.10050 A13 2.04148 0.00001 -0.00002 -0.00006 -0.00008 2.04139 A14 2.07896 0.00005 0.00013 0.00034 0.00048 2.07944 A15 2.16264 -0.00006 -0.00012 -0.00029 -0.00041 2.16224 A16 2.04148 0.00001 -0.00001 -0.00007 -0.00009 2.04140 A17 2.07896 0.00005 0.00013 0.00035 0.00048 2.07944 A18 2.16264 -0.00006 -0.00012 -0.00029 -0.00041 2.16224 A19 2.14831 -0.00004 -0.00034 -0.00030 -0.00064 2.14767 A20 2.10408 0.00009 -0.00014 0.00046 0.00032 2.10440 A21 2.03077 -0.00006 0.00047 -0.00015 0.00032 2.03109 A22 2.14832 -0.00004 -0.00034 -0.00031 -0.00065 2.14767 A23 2.10407 0.00009 -0.00014 0.00046 0.00033 2.10439 A24 2.03078 -0.00006 0.00048 -0.00015 0.00032 2.03110 D1 3.12974 -0.00001 -0.00007 -0.00097 -0.00104 3.12870 D2 0.00662 0.00001 0.00009 0.00061 0.00070 0.00732 D3 -0.00556 0.00000 0.00010 -0.00029 -0.00019 -0.00575 D4 -3.12868 0.00001 0.00026 0.00129 0.00155 -3.12713 D5 0.01821 0.00001 0.00018 0.00156 0.00174 0.01995 D6 -3.12960 0.00000 0.00001 0.00089 0.00091 -3.12869 D7 -3.12959 0.00000 0.00001 0.00089 0.00090 -3.12870 D8 0.00578 0.00000 -0.00016 0.00023 0.00007 0.00585 D9 -0.05225 -0.00004 -0.00058 -0.00461 -0.00519 -0.05744 D10 3.07456 -0.00005 -0.00105 -0.00494 -0.00599 3.06858 D11 3.10719 -0.00002 -0.00042 -0.00307 -0.00349 3.10370 D12 -0.04918 -0.00003 -0.00089 -0.00340 -0.00429 -0.05347 D13 3.12972 -0.00001 -0.00007 -0.00095 -0.00102 3.12869 D14 -0.00558 0.00000 0.00009 -0.00028 -0.00019 -0.00577 D15 0.00661 0.00001 0.00010 0.00061 0.00071 0.00731 D16 -3.12868 0.00001 0.00026 0.00128 0.00154 -3.12714 D17 -0.05224 -0.00004 -0.00059 -0.00460 -0.00519 -0.05743 D18 3.07459 -0.00005 -0.00104 -0.00496 -0.00601 3.06858 D19 3.10722 -0.00002 -0.00042 -0.00308 -0.00350 3.10371 D20 -0.04914 -0.00003 -0.00088 -0.00344 -0.00432 -0.05346 D21 0.07239 0.00006 0.00080 0.00637 0.00717 0.07956 D22 -3.05365 0.00006 0.00129 0.00672 0.00800 -3.04564 D23 -3.05366 0.00006 0.00128 0.00674 0.00802 -3.04564 D24 0.10349 0.00006 0.00177 0.00709 0.00885 0.11234 D25 -3.10827 0.00004 0.00074 0.00170 0.00244 -3.10583 D26 0.02553 0.00004 0.00031 0.00184 0.00215 0.02769 D27 0.01747 0.00003 0.00025 0.00132 0.00157 0.01904 D28 -3.13192 0.00004 -0.00018 0.00146 0.00128 -3.13063 D29 -3.10827 0.00004 0.00075 0.00170 0.00244 -3.10583 D30 0.02553 0.00004 0.00033 0.00183 0.00216 0.02770 D31 0.01745 0.00003 0.00025 0.00134 0.00159 0.01904 D32 -3.13193 0.00004 -0.00016 0.00147 0.00131 -3.13062 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.021040 0.001800 NO RMS Displacement 0.005252 0.001200 NO Predicted change in Energy=-2.222517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836689 0.724567 0.031869 2 6 0 -0.673472 1.412312 0.050558 3 6 0 -0.673178 -1.412456 -0.050503 4 6 0 -1.836538 -0.724950 -0.031909 5 1 0 -2.786676 1.251636 0.057806 6 1 0 -0.674547 2.499098 0.086301 7 1 0 -0.674026 -2.499243 -0.086237 8 1 0 -2.786414 -1.252213 -0.057928 9 6 0 0.629026 -0.749261 0.000766 10 6 0 0.628871 0.749384 -0.000614 11 6 0 1.750383 -1.503377 0.064551 12 1 0 2.745525 -1.078544 0.137486 13 1 0 1.688434 -2.587381 0.051794 14 6 0 1.750074 1.503730 -0.064315 15 1 0 2.745307 1.079100 -0.137176 16 1 0 1.687896 2.587720 -0.051555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351449 0.000000 3 C 2.434628 2.826575 0.000000 4 C 1.450920 2.434628 1.351449 0.000000 5 H 1.086715 2.119316 3.402351 2.194927 0.000000 6 H 2.121909 1.087374 3.913946 3.429094 2.453174 7 H 3.429094 3.913946 1.087374 2.121909 4.307335 8 H 2.194927 3.402350 2.119315 1.086715 2.506523 9 C 2.872784 2.524159 1.462256 2.465900 3.959023 10 C 2.465899 1.462255 2.524157 2.872782 3.452771 11 C 4.222783 3.791638 2.427994 3.671682 5.308017 12 H 4.925348 4.231012 3.440112 4.598806 6.003443 13 H 4.836930 4.645013 2.639721 3.987616 5.896160 14 C 3.671678 2.427989 3.791633 4.222777 4.545390 15 H 4.598800 3.440106 4.231006 4.925341 5.538107 16 H 3.987605 2.639710 4.645006 4.836920 4.671068 6 7 8 9 10 6 H 0.000000 7 H 5.001318 0.000000 8 H 4.307334 2.453175 0.000000 9 C 3.501208 2.183564 3.452772 0.000000 10 C 2.183564 3.501206 3.959020 1.498645 0.000000 11 C 4.679804 2.625308 4.545394 1.352849 2.517333 12 H 4.949650 3.709685 5.538113 2.146319 2.800110 13 H 5.608666 2.368129 4.671078 2.122177 3.501345 14 C 2.625306 4.679800 5.308012 2.517330 1.352846 15 H 3.709682 4.949644 6.003436 2.800104 2.146315 16 H 2.368120 5.608660 5.896149 3.501341 2.122171 11 12 13 14 15 11 C 0.000000 12 H 1.084486 0.000000 13 H 1.085847 1.844281 0.000000 14 C 3.009867 2.774848 4.093222 0.000000 15 H 2.774844 2.175056 3.820442 1.084485 0.000000 16 H 4.093222 3.820446 5.176133 1.085847 1.844284 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.843337 0.724744 0.032060 2 6 0 -0.680052 1.412370 0.050867 3 6 0 -0.680040 -1.412375 -0.050864 4 6 0 -1.843331 -0.724758 -0.032062 5 1 0 -2.793271 1.251900 0.058159 6 1 0 -0.681018 2.499147 0.086869 7 1 0 -0.680996 -2.499153 -0.086856 8 1 0 -2.793260 -1.251922 -0.058170 9 6 0 0.622232 -0.749320 0.000513 10 6 0 0.622224 0.749325 -0.000512 11 6 0 1.743517 -1.503562 0.064075 12 1 0 2.738703 -1.078844 0.137073 13 1 0 1.681460 -2.587557 0.051063 14 6 0 1.743499 1.503576 -0.064078 15 1 0 2.738688 1.078866 -0.137077 16 1 0 1.681428 2.587569 -0.051057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1575350 2.3772345 1.3580159 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8655665136 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= 136 RedAO= T EigKep= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000001 Ang= 0.00 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=44760352. 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) = -309.605970513 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0100 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 0.000078247 0.000160214 -0.000028725 2 6 -0.000143367 0.000059239 0.000035205 3 6 -0.000141972 -0.000060002 -0.000034818 4 6 0.000078050 -0.000159899 0.000028231 5 1 -0.000000824 -0.000042708 0.000008168 6 1 0.000034154 -0.000052560 0.000011302 7 1 0.000033939 0.000052658 -0.000011726 8 1 -0.000000905 0.000042611 -0.000007741 9 6 0.000097780 -0.000055285 -0.000023594 10 6 0.000096934 0.000053938 0.000023653 11 6 -0.000300538 0.000136245 0.000064699 12 1 0.000179799 0.000029860 0.000069929 13 1 0.000053366 -0.000134019 -0.000035114 14 6 -0.000299184 -0.000135014 -0.000064148 15 1 0.000180471 -0.000029520 -0.000070062 16 1 0.000054049 0.000134240 0.000034741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300538 RMS 0.000101944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181862 RMS 0.000054758 Search for a local minimum. Step number 5 out of a maximum of 82 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 1 2 3 4 5 DE= -3.97D-06 DEPred=-2.22D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 6.2843D-01 6.6738D-02 Trust test= 1.78D+00 RLast= 2.22D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00105 0.01456 0.01577 0.01833 0.01842 Eigenvalues --- 0.01984 0.02057 0.02189 0.02420 0.02581 Eigenvalues --- 0.02837 0.02837 0.02882 0.12664 0.15994 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.17399 0.22000 0.22391 0.24409 0.24997 Eigenvalues --- 0.28825 0.34019 0.34032 0.34812 0.34866 Eigenvalues --- 0.34964 0.34980 0.35932 0.36005 0.36050 Eigenvalues --- 0.36089 0.40624 0.51139 0.53114 0.56198 Eigenvalues --- 0.56438 0.77706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.15327914D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60755 -1.04588 -0.56167 Iteration 1 RMS(Cart)= 0.02746247 RMS(Int)= 0.00021462 Iteration 2 RMS(Cart)= 0.00032769 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55387 -0.00007 0.00119 0.00039 0.00160 2.55547 R2 2.74184 0.00010 -0.00191 -0.00037 -0.00224 2.73960 R3 2.05359 -0.00002 0.00031 0.00002 0.00033 2.05393 R4 2.05484 -0.00005 0.00077 -0.00004 0.00073 2.05557 R5 2.76326 0.00004 -0.00113 -0.00031 -0.00146 2.76180 R6 2.55387 -0.00007 0.00118 0.00039 0.00159 2.55546 R7 2.05484 -0.00005 0.00077 -0.00004 0.00073 2.05557 R8 2.76326 0.00004 -0.00113 -0.00032 -0.00147 2.76179 R9 2.05359 -0.00002 0.00031 0.00002 0.00033 2.05393 R10 2.83203 0.00005 -0.00051 -0.00019 -0.00074 2.83129 R11 2.55651 -0.00007 0.00051 -0.00006 0.00045 2.55696 R12 2.55651 -0.00007 0.00047 -0.00006 0.00042 2.55693 R13 2.04938 0.00018 -0.00241 0.00024 -0.00217 2.04721 R14 2.05195 0.00013 -0.00191 -0.00006 -0.00197 2.04998 R15 2.04938 0.00018 -0.00242 0.00025 -0.00217 2.04721 R16 2.05195 0.00013 -0.00192 -0.00006 -0.00198 2.04998 A1 2.10473 0.00002 -0.00014 0.00007 -0.00010 2.10463 A2 2.10050 0.00003 -0.00166 -0.00038 -0.00202 2.09847 A3 2.07794 -0.00005 0.00179 0.00029 0.00209 2.08003 A4 2.10392 0.00005 -0.00207 -0.00047 -0.00251 2.10140 A5 2.13577 -0.00003 -0.00010 -0.00057 -0.00077 2.13500 A6 2.04333 -0.00002 0.00212 0.00096 0.00311 2.04644 A7 2.10392 0.00005 -0.00206 -0.00047 -0.00250 2.10141 A8 2.13577 -0.00003 -0.00010 -0.00058 -0.00077 2.13500 A9 2.04333 -0.00002 0.00211 0.00096 0.00311 2.04644 A10 2.10473 0.00002 -0.00014 0.00008 -0.00009 2.10464 A11 2.07794 -0.00005 0.00179 0.00029 0.00209 2.08003 A12 2.10050 0.00003 -0.00166 -0.00038 -0.00203 2.09847 A13 2.04139 0.00001 -0.00018 -0.00021 -0.00054 2.04085 A14 2.07944 0.00000 0.00110 0.00104 0.00221 2.08165 A15 2.16224 -0.00001 -0.00095 -0.00089 -0.00177 2.16046 A16 2.04140 0.00001 -0.00017 -0.00022 -0.00054 2.04085 A17 2.07944 0.00000 0.00110 0.00105 0.00222 2.08166 A18 2.16224 -0.00001 -0.00096 -0.00089 -0.00178 2.16046 A19 2.14767 0.00002 -0.00187 -0.00084 -0.00271 2.14495 A20 2.10440 0.00005 0.00018 0.00124 0.00142 2.10582 A21 2.03109 -0.00007 0.00168 -0.00041 0.00127 2.03236 A22 2.14767 0.00002 -0.00189 -0.00085 -0.00274 2.14493 A23 2.10439 0.00005 0.00018 0.00126 0.00144 2.10583 A24 2.03110 -0.00007 0.00170 -0.00042 0.00128 2.03238 D1 3.12870 -0.00001 -0.00184 -0.00341 -0.00524 3.12347 D2 0.00732 0.00000 0.00135 0.00196 0.00331 0.01063 D3 -0.00575 -0.00001 -0.00006 -0.00138 -0.00143 -0.00718 D4 -3.12713 0.00001 0.00313 0.00399 0.00712 -3.12002 D5 0.01995 0.00001 0.00322 0.00554 0.00877 0.02871 D6 -3.12869 0.00001 0.00150 0.00354 0.00503 -3.12366 D7 -3.12870 0.00001 0.00145 0.00353 0.00498 -3.12371 D8 0.00585 0.00001 -0.00027 0.00152 0.00125 0.00710 D9 -0.05744 -0.00003 -0.00978 -0.01576 -0.02554 -0.08298 D10 3.06858 -0.00005 -0.01221 -0.01934 -0.03155 3.03702 D11 3.10370 -0.00002 -0.00666 -0.01055 -0.01719 3.08651 D12 -0.05347 -0.00003 -0.00908 -0.01413 -0.02321 -0.07667 D13 3.12869 -0.00001 -0.00182 -0.00337 -0.00518 3.12352 D14 -0.00577 -0.00001 -0.00008 -0.00134 -0.00142 -0.00719 D15 0.00731 0.00000 0.00137 0.00197 0.00334 0.01065 D16 -3.12714 0.00001 0.00311 0.00400 0.00709 -3.12005 D17 -0.05743 -0.00003 -0.00980 -0.01577 -0.02557 -0.08300 D18 3.06858 -0.00005 -0.01223 -0.01937 -0.03161 3.03697 D19 3.10371 -0.00002 -0.00667 -0.01059 -0.01725 3.08646 D20 -0.05346 -0.00003 -0.00911 -0.01419 -0.02330 -0.07675 D21 0.07956 0.00005 0.01351 0.02188 0.03540 0.11496 D22 -3.04564 0.00006 0.01605 0.02563 0.04167 -3.00397 D23 -3.04564 0.00006 0.01605 0.02565 0.04171 -3.00394 D24 0.11234 0.00008 0.01859 0.02940 0.04798 0.16032 D25 -3.10583 0.00006 0.00575 0.00871 0.01446 -3.09137 D26 0.02769 0.00004 0.00423 0.00731 0.01155 0.03923 D27 0.01904 0.00004 0.00314 0.00485 0.00799 0.02703 D28 -3.13063 0.00002 0.00163 0.00345 0.00508 -3.12556 D29 -3.10583 0.00006 0.00577 0.00871 0.01448 -3.09135 D30 0.02770 0.00004 0.00430 0.00730 0.01160 0.03930 D31 0.01904 0.00004 0.00317 0.00488 0.00805 0.02708 D32 -3.13062 0.00002 0.00170 0.00347 0.00516 -3.12546 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.110972 0.001800 NO RMS Displacement 0.027468 0.001200 NO Predicted change in Energy=-1.138746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836000 0.723232 0.045728 2 6 0 -0.672054 1.411139 0.072487 3 6 0 -0.671753 -1.411275 -0.072444 4 6 0 -1.835842 -0.723612 -0.045736 5 1 0 -2.785036 1.251733 0.082472 6 1 0 -0.675847 2.497665 0.124184 7 1 0 -0.675305 -2.497800 -0.124189 8 1 0 -2.784763 -1.252311 -0.082577 9 6 0 0.628994 -0.749058 0.001331 10 6 0 0.628838 0.749191 -0.001205 11 6 0 1.750043 -1.501216 0.092709 12 1 0 2.739500 -1.072394 0.196184 13 1 0 1.692368 -2.584338 0.074885 14 6 0 1.749726 1.501569 -0.092473 15 1 0 2.739262 1.072924 -0.195900 16 1 0 1.691845 2.584675 -0.074564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352295 0.000000 3 C 2.434246 2.826132 0.000000 4 C 1.449733 2.434243 1.352293 0.000000 5 H 1.086892 2.119010 3.403171 2.195312 0.000000 6 H 2.121490 1.087761 3.913884 3.427986 2.450055 7 H 3.427993 3.913885 1.087763 2.121496 4.307281 8 H 2.195310 3.403168 2.119006 1.086891 2.509477 9 C 2.871551 2.522745 1.461478 2.465417 3.957948 10 C 2.465421 1.461481 2.522741 2.871546 3.451679 11 C 4.220198 3.787977 2.429086 3.671839 5.305259 12 H 4.917530 4.221604 3.438553 4.594989 5.994580 13 H 4.836346 4.642664 2.643265 3.990628 5.895985 14 C 3.671830 2.429075 3.787957 4.220179 4.545007 15 H 4.594963 3.438532 4.221553 4.917486 5.534197 16 H 3.990630 2.643261 4.642652 4.836338 4.673741 6 7 8 9 10 6 H 0.000000 7 H 5.001636 0.000000 8 H 4.307273 2.450059 0.000000 9 C 3.501273 2.185189 3.451673 0.000000 10 C 2.185197 3.501267 3.957942 1.498252 0.000000 11 C 4.677283 2.631071 4.545013 1.353085 2.515999 12 H 4.941163 3.714204 5.534217 2.144002 2.795001 13 H 5.606926 2.377602 4.673734 2.122363 3.499900 14 C 2.631074 4.677257 5.305237 2.515981 1.353067 15 H 3.714204 4.941101 5.994532 2.794951 2.143968 16 H 2.377611 5.606908 5.895977 3.499884 2.122349 11 12 13 14 15 11 C 0.000000 12 H 1.083337 0.000000 13 H 1.084803 1.843142 0.000000 14 C 3.008489 2.772771 4.089735 0.000000 15 H 2.772733 2.180853 3.813774 1.083335 0.000000 16 H 4.089728 3.813797 5.171173 1.084800 1.843149 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.842965 0.723377 0.046011 2 6 0 -0.678959 1.411172 0.072983 3 6 0 -0.678910 -1.411188 -0.072995 4 6 0 -1.842938 -0.723433 -0.045990 5 1 0 -2.791955 1.251947 0.082986 6 1 0 -0.682654 2.497679 0.125084 7 1 0 -0.682559 -2.497694 -0.125143 8 1 0 -2.791907 -1.252035 -0.082993 9 6 0 0.621898 -0.749113 0.000980 10 6 0 0.621873 0.749137 -0.001001 11 6 0 1.742883 -1.501402 0.092038 12 1 0 2.732382 -1.072706 0.195636 13 1 0 1.685113 -2.584513 0.073814 14 6 0 1.742823 1.501450 -0.092030 15 1 0 2.732318 1.072757 -0.195651 16 1 0 1.685038 2.584556 -0.073717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1594420 2.3764050 1.3600349 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9290139694 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= 136 RedAO= T EigKep= 4.91D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000000 -0.000006 Ang= 0.00 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=44760352. 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) = -309.605982319 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0100 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 0.000562276 0.001174452 -0.000020576 2 6 -0.001144127 0.000249793 0.000035582 3 6 -0.001141239 -0.000252754 -0.000035788 4 6 0.000559776 -0.001174326 0.000018013 5 1 0.000014630 -0.000264764 0.000042543 6 1 0.000313236 -0.000305901 -0.000030960 7 1 0.000311716 0.000307050 0.000032178 8 1 0.000014024 0.000264556 -0.000041133 9 6 0.000440094 -0.000160074 -0.000119961 10 6 0.000424208 0.000151900 0.000122468 11 6 -0.001105773 0.000756733 -0.000012422 12 1 0.000968480 0.000272631 0.000185268 13 1 -0.000048724 -0.000846786 -0.000058576 14 6 -0.001091643 -0.000750770 0.000012123 15 1 0.000971283 -0.000270352 -0.000184667 16 1 -0.000048217 0.000848610 0.000055908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174452 RMS 0.000544029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011763 RMS 0.000291188 Search for a local minimum. Step number 6 out of a maximum of 82 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 1 2 3 4 5 6 DE= -1.18D-05 DEPred=-1.14D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 6.2843D-01 3.4607D-01 Trust test= 1.04D+00 RLast= 1.15D-01 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.01456 0.01589 0.01833 0.01843 Eigenvalues --- 0.01982 0.02058 0.02188 0.02420 0.02587 Eigenvalues --- 0.02837 0.02837 0.02884 0.11598 0.15990 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16017 Eigenvalues --- 0.17776 0.22000 0.22439 0.24380 0.24995 Eigenvalues --- 0.28281 0.33746 0.34026 0.34812 0.34866 Eigenvalues --- 0.34964 0.34980 0.35963 0.36005 0.36050 Eigenvalues --- 0.36147 0.39298 0.51941 0.53108 0.56201 Eigenvalues --- 0.56438 0.87428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.39217949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15216 0.00000 -0.15510 0.00294 Iteration 1 RMS(Cart)= 0.03091797 RMS(Int)= 0.00027072 Iteration 2 RMS(Cart)= 0.00041606 RMS(Int)= 0.00004673 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55547 -0.00058 0.00030 0.00024 0.00057 2.55603 R2 2.73960 0.00074 -0.00042 0.00002 -0.00035 2.73925 R3 2.05393 -0.00014 0.00006 0.00008 0.00014 2.05407 R4 2.05557 -0.00031 0.00013 0.00018 0.00031 2.05588 R5 2.76180 0.00028 -0.00027 -0.00024 -0.00054 2.76126 R6 2.55546 -0.00058 0.00030 0.00024 0.00057 2.55603 R7 2.05557 -0.00031 0.00014 0.00018 0.00031 2.05589 R8 2.76179 0.00028 -0.00027 -0.00025 -0.00054 2.76125 R9 2.05393 -0.00014 0.00006 0.00008 0.00014 2.05407 R10 2.83129 0.00009 -0.00014 0.00003 -0.00015 2.83114 R11 2.55696 -0.00025 0.00009 -0.00033 -0.00025 2.55672 R12 2.55693 -0.00023 0.00008 -0.00034 -0.00026 2.55667 R13 2.04721 0.00101 -0.00040 -0.00029 -0.00069 2.04652 R14 2.04998 0.00085 -0.00037 -0.00026 -0.00063 2.04935 R15 2.04721 0.00101 -0.00040 -0.00029 -0.00069 2.04652 R16 2.04998 0.00085 -0.00037 -0.00026 -0.00063 2.04935 A1 2.10463 0.00008 -0.00002 0.00029 0.00023 2.10486 A2 2.09847 0.00019 -0.00038 -0.00007 -0.00044 2.09804 A3 2.08003 -0.00027 0.00039 -0.00024 0.00017 2.08020 A4 2.10140 0.00038 -0.00048 0.00004 -0.00040 2.10101 A5 2.13500 -0.00011 -0.00013 -0.00134 -0.00160 2.13340 A6 2.04644 -0.00027 0.00058 0.00112 0.00174 2.04819 A7 2.10141 0.00037 -0.00048 0.00004 -0.00039 2.10102 A8 2.13500 -0.00011 -0.00013 -0.00135 -0.00160 2.13340 A9 2.04644 -0.00026 0.00058 0.00112 0.00174 2.04818 A10 2.10464 0.00008 -0.00002 0.00029 0.00023 2.10487 A11 2.08003 -0.00027 0.00039 -0.00024 0.00017 2.08020 A12 2.09847 0.00019 -0.00038 -0.00008 -0.00044 2.09803 A13 2.04085 0.00003 -0.00009 -0.00045 -0.00075 2.04010 A14 2.08165 -0.00010 0.00041 0.00110 0.00159 2.08324 A15 2.16046 0.00007 -0.00033 -0.00078 -0.00103 2.15943 A16 2.04085 0.00003 -0.00010 -0.00046 -0.00075 2.04010 A17 2.08166 -0.00010 0.00041 0.00110 0.00159 2.08325 A18 2.16046 0.00007 -0.00033 -0.00078 -0.00103 2.15943 A19 2.14495 0.00019 -0.00051 -0.00101 -0.00151 2.14344 A20 2.10582 -0.00010 0.00027 0.00222 0.00249 2.10831 A21 2.03236 -0.00009 0.00024 -0.00125 -0.00101 2.03135 A22 2.14493 0.00019 -0.00051 -0.00101 -0.00153 2.14340 A23 2.10583 -0.00010 0.00027 0.00224 0.00251 2.10834 A24 2.03238 -0.00009 0.00024 -0.00126 -0.00102 2.03136 D1 3.12347 -0.00002 -0.00095 -0.00503 -0.00597 3.11750 D2 0.01063 0.00000 0.00061 0.00261 0.00321 0.01384 D3 -0.00718 -0.00004 -0.00025 -0.00219 -0.00243 -0.00960 D4 -3.12002 -0.00001 0.00132 0.00545 0.00675 -3.11326 D5 0.02871 0.00001 0.00160 0.00844 0.01004 0.03875 D6 -3.12366 0.00002 0.00090 0.00566 0.00656 -3.11709 D7 -3.12371 0.00002 0.00089 0.00564 0.00653 -3.11719 D8 0.00710 0.00004 0.00020 0.00285 0.00306 0.01016 D9 -0.08298 -0.00001 -0.00467 -0.02298 -0.02764 -0.11062 D10 3.03702 -0.00005 -0.00570 -0.02988 -0.03557 3.00145 D11 3.08651 0.00000 -0.00314 -0.01556 -0.01869 3.06782 D12 -0.07667 -0.00004 -0.00417 -0.02246 -0.02662 -0.10330 D13 3.12352 -0.00002 -0.00094 -0.00496 -0.00589 3.11763 D14 -0.00719 -0.00003 -0.00025 -0.00215 -0.00239 -0.00957 D15 0.01065 0.00000 0.00061 0.00266 0.00327 0.01392 D16 -3.12005 -0.00001 0.00131 0.00547 0.00677 -3.11328 D17 -0.08300 -0.00001 -0.00467 -0.02304 -0.02769 -0.11069 D18 3.03697 -0.00005 -0.00571 -0.02993 -0.03563 3.00134 D19 3.08646 0.00000 -0.00315 -0.01563 -0.01877 3.06770 D20 -0.07675 -0.00004 -0.00419 -0.02252 -0.02671 -0.10346 D21 0.11496 0.00003 0.00647 0.03211 0.03859 0.15355 D22 -3.00397 0.00007 0.00754 0.03932 0.04687 -2.95710 D23 -3.00394 0.00007 0.00755 0.03932 0.04687 -2.95706 D24 0.16032 0.00011 0.00862 0.04653 0.05515 0.21547 D25 -3.09137 0.00010 0.00256 0.01459 0.01716 -3.07421 D26 0.03923 0.00006 0.00208 0.01117 0.01326 0.05249 D27 0.02703 0.00005 0.00145 0.00720 0.00865 0.03568 D28 -3.12556 0.00002 0.00097 0.00379 0.00475 -3.12080 D29 -3.09135 0.00010 0.00257 0.01461 0.01718 -3.07416 D30 0.03930 0.00006 0.00209 0.01119 0.01329 0.05258 D31 0.02708 0.00005 0.00146 0.00723 0.00869 0.03577 D32 -3.12546 0.00002 0.00099 0.00381 0.00479 -3.12067 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.125273 0.001800 NO RMS Displacement 0.030926 0.001200 NO Predicted change in Energy=-1.046014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834244 0.721986 0.061288 2 6 0 -0.670299 1.410076 0.097023 3 6 0 -0.669991 -1.410207 -0.097001 4 6 0 -1.834082 -0.722370 -0.061264 5 1 0 -2.783251 1.249645 0.110860 6 1 0 -0.674910 2.495769 0.166533 7 1 0 -0.674351 -2.495896 -0.166631 8 1 0 -2.782971 -1.250233 -0.110925 9 6 0 0.629306 -0.749014 0.001623 10 6 0 0.629152 0.749155 -0.001506 11 6 0 1.748106 -1.499840 0.124250 12 1 0 2.731906 -1.068726 0.262474 13 1 0 1.695320 -2.582782 0.101311 14 6 0 1.747791 1.500195 -0.124002 15 1 0 2.731666 1.069243 -0.262192 16 1 0 1.694827 2.583122 -0.100947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352594 0.000000 3 C 2.434500 2.826949 0.000000 4 C 1.449546 2.434496 1.352592 0.000000 5 H 1.086967 2.119079 3.403512 2.195312 0.000000 6 H 2.121658 1.087926 3.914859 3.428117 2.449699 7 H 3.428128 3.914861 1.087928 2.121667 4.307382 8 H 2.195311 3.403508 2.119073 1.086966 2.509697 9 C 2.869927 2.521853 1.461190 2.464334 3.956276 10 C 2.464345 1.461197 2.521851 2.869926 3.450740 11 C 4.215887 3.783785 2.429851 3.670278 5.300287 12 H 4.908854 4.212699 3.437838 4.590535 5.984546 13 H 4.835381 4.641021 2.647443 3.993023 5.894505 14 C 3.670274 2.429842 3.783760 4.215868 4.544038 15 H 4.590507 3.437814 4.212627 4.908798 5.530463 16 H 3.993055 2.647462 4.641019 4.835396 4.677201 6 7 8 9 10 6 H 0.000000 7 H 5.002770 0.000000 8 H 4.307369 2.449705 0.000000 9 C 3.500970 2.186190 3.450727 0.000000 10 C 2.186201 3.500962 3.956274 1.498172 0.000000 11 C 4.673080 2.635344 4.544036 1.352956 2.515124 12 H 4.931655 3.718001 5.530482 2.142705 2.792123 13 H 5.604812 2.386353 4.677159 2.123447 3.499870 14 C 2.635348 4.673043 5.300267 2.515100 1.352930 15 H 3.718002 4.931561 5.984485 2.792056 2.142657 16 H 2.386385 5.604796 5.894522 3.499855 2.123438 11 12 13 14 15 11 C 0.000000 12 H 1.082971 0.000000 13 H 1.084470 1.841969 0.000000 14 C 3.010288 2.777985 4.089525 0.000000 15 H 2.777933 2.201405 3.813585 1.082970 0.000000 16 H 4.089514 3.813607 5.169862 1.084467 1.841973 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.841546 0.722118 0.061683 2 6 0 -0.677539 1.410084 0.097744 3 6 0 -0.677489 -1.410095 -0.097781 4 6 0 -1.841517 -0.722173 -0.061637 5 1 0 -2.790505 1.249835 0.111569 6 1 0 -0.682051 2.495740 0.167832 7 1 0 -0.681949 -2.495746 -0.167988 8 1 0 -2.790455 -1.249925 -0.111546 9 6 0 0.621870 -0.749071 0.001151 10 6 0 0.621849 0.749100 -0.001181 11 6 0 1.740607 -1.500061 0.123339 12 1 0 2.724450 -1.069109 0.261758 13 1 0 1.687723 -2.582986 0.099825 14 6 0 1.740552 1.500104 -0.123317 15 1 0 2.724383 1.069139 -0.261770 16 1 0 1.687686 2.583024 -0.099684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1568204 2.3768471 1.3627019 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9692291801 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= 136 RedAO= T EigKep= 5.01D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000001 Ang= 0.00 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=44760352. 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) = -309.605996852 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0100 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 0.000631881 0.001379467 -0.000007960 2 6 -0.001462277 0.000313129 0.000083340 3 6 -0.001460881 -0.000316500 -0.000083204 4 6 0.000628271 -0.001379721 0.000004552 5 1 0.000038162 -0.000317866 0.000040812 6 1 0.000406980 -0.000414549 -0.000063512 7 1 0.000405022 0.000415851 0.000067022 8 1 0.000037413 0.000317788 -0.000039798 9 6 0.000374681 -0.000002164 -0.000095746 10 6 0.000349211 -0.000008358 0.000098692 11 6 -0.000932320 0.001019909 -0.000053674 12 1 0.001231988 0.000561310 0.000219216 13 1 -0.000285788 -0.001099397 -0.000099212 14 6 -0.000910397 -0.001012114 0.000051372 15 1 0.001234914 -0.000558336 -0.000217669 16 1 -0.000286860 0.001101553 0.000095768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462277 RMS 0.000651854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371847 RMS 0.000385171 Search for a local minimum. Step number 7 out of a maximum of 82 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 1 2 3 4 5 6 7 DE= -1.45D-05 DEPred=-1.05D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 6.2843D-01 3.8751D-01 Trust test= 1.39D+00 RLast= 1.29D-01 DXMaxT set to 3.88D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.01457 0.01595 0.01843 0.01845 Eigenvalues --- 0.01983 0.02059 0.02184 0.02420 0.02587 Eigenvalues --- 0.02837 0.02837 0.02893 0.10861 0.15990 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16048 Eigenvalues --- 0.18029 0.22000 0.22561 0.24337 0.24990 Eigenvalues --- 0.28070 0.33492 0.34020 0.34812 0.34864 Eigenvalues --- 0.34964 0.34979 0.35996 0.36005 0.36050 Eigenvalues --- 0.36220 0.38072 0.52367 0.53101 0.56207 Eigenvalues --- 0.56439 1.08623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08241445D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53823 -1.70157 1.47633 0.00000 -0.31298 Iteration 1 RMS(Cart)= 0.00237524 RMS(Int)= 0.00008835 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00008833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55603 -0.00066 -0.00112 0.00029 -0.00088 2.55516 R2 2.73925 0.00089 0.00169 -0.00006 0.00154 2.74078 R3 2.05407 -0.00019 -0.00019 -0.00006 -0.00024 2.05383 R4 2.05588 -0.00042 -0.00036 -0.00015 -0.00050 2.05538 R5 2.76126 0.00038 0.00099 -0.00023 0.00080 2.76206 R6 2.55603 -0.00066 -0.00112 0.00029 -0.00087 2.55515 R7 2.05589 -0.00042 -0.00036 -0.00015 -0.00051 2.05538 R8 2.76125 0.00038 0.00099 -0.00023 0.00080 2.76205 R9 2.05407 -0.00019 -0.00018 -0.00006 -0.00024 2.05383 R10 2.83114 -0.00041 0.00059 -0.00116 -0.00048 2.83065 R11 2.55672 -0.00025 -0.00045 0.00008 -0.00036 2.55635 R12 2.55667 -0.00022 -0.00044 0.00009 -0.00034 2.55633 R13 2.04652 0.00137 0.00111 0.00052 0.00163 2.04815 R14 2.04935 0.00111 0.00118 0.00031 0.00149 2.05084 R15 2.04652 0.00137 0.00111 0.00052 0.00163 2.04815 R16 2.04935 0.00112 0.00118 0.00031 0.00149 2.05084 A1 2.10486 0.00006 0.00017 0.00010 0.00035 2.10520 A2 2.09804 0.00023 0.00149 -0.00032 0.00114 2.09917 A3 2.08020 -0.00029 -0.00165 0.00021 -0.00147 2.07873 A4 2.10101 0.00050 0.00194 0.00011 0.00197 2.10298 A5 2.13340 -0.00017 0.00004 -0.00093 -0.00065 2.13274 A6 2.04819 -0.00033 -0.00193 0.00071 -0.00130 2.04689 A7 2.10102 0.00050 0.00193 0.00011 0.00196 2.10299 A8 2.13340 -0.00017 0.00005 -0.00093 -0.00065 2.13274 A9 2.04818 -0.00033 -0.00193 0.00071 -0.00129 2.04688 A10 2.10487 0.00006 0.00017 0.00010 0.00034 2.10521 A11 2.08020 -0.00029 -0.00165 0.00021 -0.00147 2.07873 A12 2.09803 0.00023 0.00149 -0.00032 0.00114 2.09917 A13 2.04010 0.00011 0.00018 -0.00008 0.00047 2.04058 A14 2.08324 0.00024 -0.00138 0.00187 0.00032 2.08356 A15 2.15943 -0.00035 0.00121 -0.00182 -0.00077 2.15866 A16 2.04010 0.00011 0.00018 -0.00008 0.00047 2.04057 A17 2.08325 0.00024 -0.00139 0.00187 0.00032 2.08357 A18 2.15943 -0.00035 0.00122 -0.00182 -0.00077 2.15866 A19 2.14344 0.00014 0.00167 -0.00128 0.00039 2.14383 A20 2.10831 -0.00031 -0.00040 -0.00010 -0.00050 2.10781 A21 2.03135 0.00018 -0.00127 0.00139 0.00012 2.03147 A22 2.14340 0.00014 0.00169 -0.00128 0.00041 2.14381 A23 2.10834 -0.00032 -0.00041 -0.00010 -0.00051 2.10783 A24 2.03136 0.00017 -0.00128 0.00139 0.00011 2.03147 D1 3.11750 -0.00002 0.00246 -0.00202 0.00041 3.11791 D2 0.01384 0.00000 -0.00177 0.00168 -0.00009 0.01375 D3 -0.00960 -0.00004 0.00043 -0.00094 -0.00052 -0.01012 D4 -3.11326 -0.00002 -0.00380 0.00276 -0.00102 -3.11428 D5 0.03875 -0.00002 -0.00401 0.00317 -0.00084 0.03791 D6 -3.11709 0.00001 -0.00202 0.00208 0.00007 -3.11702 D7 -3.11719 0.00001 -0.00199 0.00210 0.00011 -3.11708 D8 0.01016 0.00004 0.00000 0.00101 0.00101 0.01117 D9 -0.11062 0.00000 0.01241 -0.01061 0.00178 -0.10884 D10 3.00145 -0.00003 0.01425 -0.01182 0.00243 3.00388 D11 3.06782 0.00001 0.00826 -0.00701 0.00123 3.06905 D12 -0.10330 -0.00002 0.01010 -0.00822 0.00187 -0.10142 D13 3.11763 -0.00002 0.00243 -0.00204 0.00037 3.11799 D14 -0.00957 -0.00004 0.00043 -0.00095 -0.00053 -0.01010 D15 0.01392 0.00000 -0.00177 0.00164 -0.00012 0.01380 D16 -3.11328 -0.00002 -0.00377 0.00274 -0.00101 -3.11429 D17 -0.11069 0.00000 0.01240 -0.01058 0.00181 -0.10889 D18 3.00134 -0.00003 0.01428 -0.01181 0.00247 3.00381 D19 3.06770 0.00001 0.00829 -0.00699 0.00127 3.06897 D20 -0.10346 -0.00002 0.01017 -0.00822 0.00194 -0.10152 D21 0.15355 0.00001 -0.01707 0.01460 -0.00249 0.15106 D22 -2.95710 0.00003 -0.01898 0.01580 -0.00319 -2.96029 D23 -2.95706 0.00003 -0.01902 0.01582 -0.00321 -2.96027 D24 0.21547 0.00005 -0.02094 0.01702 -0.00391 0.21156 D25 -3.07421 0.00005 -0.00581 0.00433 -0.00149 -3.07570 D26 0.05249 0.00005 -0.00519 0.00481 -0.00039 0.05210 D27 0.03568 0.00003 -0.00381 0.00304 -0.00076 0.03493 D28 -3.12080 0.00003 -0.00319 0.00353 0.00035 -3.12046 D29 -3.07416 0.00005 -0.00581 0.00431 -0.00151 -3.07567 D30 0.05258 0.00005 -0.00521 0.00479 -0.00043 0.05215 D31 0.03577 0.00003 -0.00385 0.00305 -0.00079 0.03498 D32 -3.12067 0.00003 -0.00325 0.00353 0.00029 -3.12038 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.008750 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-2.538643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834406 0.722487 0.060161 2 6 0 -0.671086 1.410752 0.095332 3 6 0 -0.670782 -1.410890 -0.095298 4 6 0 -1.834247 -0.722873 -0.060161 5 1 0 -2.784076 1.248735 0.109259 6 1 0 -0.673914 2.496270 0.163477 7 1 0 -0.673367 -2.496406 -0.163519 8 1 0 -2.783801 -1.249320 -0.109341 9 6 0 0.628706 -0.748890 0.001674 10 6 0 0.628552 0.749024 -0.001541 11 6 0 1.748159 -1.498735 0.122192 12 1 0 2.732938 -1.066875 0.257859 13 1 0 1.695617 -2.582475 0.099105 14 6 0 1.747853 1.499091 -0.121946 15 1 0 2.732717 1.067411 -0.257561 16 1 0 1.695115 2.582817 -0.098798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352131 0.000000 3 C 2.435054 2.828075 0.000000 4 C 1.450360 2.435052 1.352130 0.000000 5 H 1.086839 2.119238 3.403155 2.195020 0.000000 6 H 2.122197 1.087659 3.915722 3.429179 2.451952 7 H 3.429186 3.915724 1.087660 2.122203 4.307618 8 H 2.195019 3.403152 2.119234 1.086839 2.507602 9 C 2.869719 2.522357 1.461614 2.463866 3.955901 10 C 2.463874 1.461619 2.522358 2.869721 3.450799 11 C 4.215738 3.783991 2.430286 3.669993 5.299991 12 H 4.909331 4.213364 3.439240 4.591149 5.985112 13 H 4.835840 4.641892 2.647687 3.992922 5.894567 14 C 3.669993 2.430284 3.783979 4.215730 4.544723 15 H 4.591136 3.439229 4.213326 4.909302 5.531947 16 H 3.992946 2.647704 4.641895 4.835854 4.678271 6 7 8 9 10 6 H 0.000000 7 H 5.003373 0.000000 8 H 4.307610 2.451956 0.000000 9 C 3.500580 2.185519 3.450791 0.000000 10 C 2.185525 3.500578 3.955902 1.497917 0.000000 11 C 4.672067 2.634533 4.544720 1.352763 2.514210 12 H 4.930675 3.718068 5.531956 2.143487 2.791634 13 H 5.604683 2.385050 4.678241 2.123635 3.499663 14 C 2.634537 4.672047 5.299982 2.514197 1.352749 15 H 3.718071 4.930623 5.985081 2.791597 2.143461 16 H 2.385074 5.604677 5.894581 3.499657 2.123632 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 H 1.085258 1.843442 0.000000 14 C 3.007751 2.774676 4.087881 0.000000 15 H 2.774648 2.195640 3.811096 1.083835 0.000000 16 H 4.087875 3.811107 5.169082 1.085256 1.843443 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.841435 0.722638 0.060531 2 6 0 -0.678047 1.410772 0.095999 3 6 0 -0.678025 -1.410776 -0.096021 4 6 0 -1.841422 -0.722663 -0.060503 5 1 0 -2.791052 1.248954 0.109922 6 1 0 -0.680767 2.496257 0.164678 7 1 0 -0.680719 -2.496258 -0.164776 8 1 0 -2.791029 -1.248993 -0.109908 9 6 0 0.621531 -0.748950 0.001230 10 6 0 0.621523 0.748965 -0.001248 11 6 0 1.740915 -1.498964 0.121338 12 1 0 2.725741 -1.067267 0.257182 13 1 0 1.688266 -2.582687 0.097720 14 6 0 1.740892 1.498982 -0.121324 15 1 0 2.725710 1.067272 -0.257188 16 1 0 1.688262 2.582702 -0.097641 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1580620 2.3766886 1.3626481 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9679856776 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= 136 RedAO= T EigKep= 5.01D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. 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) = -309.606009237 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0100 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 0.000322306 0.000763507 -0.000002543 2 6 -0.000791996 0.000126607 0.000034237 3 6 -0.000791700 -0.000127939 -0.000034515 4 6 0.000320277 -0.000763886 0.000000661 5 1 0.000009553 -0.000180478 0.000024801 6 1 0.000232075 -0.000243824 -0.000036183 7 1 0.000230985 0.000244726 0.000038504 8 1 0.000009040 0.000180378 -0.000024283 9 6 0.000206750 -0.000037135 -0.000104480 10 6 0.000192264 0.000031357 0.000106131 11 6 -0.000442296 0.000479619 -0.000016534 12 1 0.000660863 0.000276935 0.000159989 13 1 -0.000194584 -0.000568507 -0.000059934 14 6 -0.000430301 -0.000475802 0.000015086 15 1 0.000662318 -0.000275405 -0.000159026 16 1 -0.000195552 0.000569848 0.000058088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791996 RMS 0.000344884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731405 RMS 0.000203753 Search for a local minimum. Step number 8 out of a maximum of 82 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 1 2 3 4 5 6 7 8 DE= -1.24D-05 DEPred=-2.54D-06 R= 4.88D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 6.5171D-01 3.2803D-02 Trust test= 4.88D+00 RLast= 1.09D-02 DXMaxT set to 3.88D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.01456 0.01600 0.01844 0.01846 Eigenvalues --- 0.01984 0.02053 0.02176 0.02420 0.02577 Eigenvalues --- 0.02837 0.02837 0.02916 0.12136 0.14902 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16044 Eigenvalues --- 0.16235 0.22000 0.22892 0.24340 0.24991 Eigenvalues --- 0.28690 0.33350 0.34022 0.34812 0.34846 Eigenvalues --- 0.34964 0.34974 0.35469 0.36005 0.36050 Eigenvalues --- 0.36058 0.38776 0.41657 0.53104 0.53172 Eigenvalues --- 0.56258 0.56438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.60101581D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.36561 -0.76839 -0.07280 -6.66592 5.14151 Iteration 1 RMS(Cart)= 0.07069481 RMS(Int)= 0.00142915 Iteration 2 RMS(Cart)= 0.00217572 RMS(Int)= 0.00026789 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00026789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55516 -0.00036 -0.00073 0.00042 -0.00017 2.55499 R2 2.74078 0.00044 0.00263 -0.00053 0.00237 2.74315 R3 2.05383 -0.00009 -0.00025 0.00002 -0.00024 2.05359 R4 2.05538 -0.00025 -0.00047 -0.00029 -0.00076 2.05462 R5 2.76206 0.00021 0.00058 -0.00011 0.00035 2.76241 R6 2.55515 -0.00036 -0.00072 0.00042 -0.00017 2.55499 R7 2.05538 -0.00025 -0.00047 -0.00029 -0.00076 2.05462 R8 2.76205 0.00021 0.00059 -0.00011 0.00036 2.76241 R9 2.05383 -0.00009 -0.00025 0.00002 -0.00023 2.05359 R10 2.83065 -0.00013 -0.00172 -0.00139 -0.00338 2.82727 R11 2.55635 -0.00008 -0.00126 0.00063 -0.00063 2.55572 R12 2.55633 -0.00006 -0.00125 0.00065 -0.00060 2.55573 R13 2.04815 0.00073 0.00212 0.00026 0.00239 2.05054 R14 2.05084 0.00058 0.00202 -0.00002 0.00200 2.05284 R15 2.04815 0.00073 0.00213 0.00026 0.00239 2.05054 R16 2.05084 0.00058 0.00202 -0.00002 0.00200 2.05284 A1 2.10520 0.00001 0.00118 -0.00035 0.00060 2.10581 A2 2.09917 0.00015 0.00150 0.00001 0.00162 2.10079 A3 2.07873 -0.00016 -0.00274 0.00032 -0.00232 2.07641 A4 2.10298 0.00025 0.00359 -0.00010 0.00371 2.10668 A5 2.13274 -0.00002 -0.00471 -0.00006 -0.00547 2.12727 A6 2.04689 -0.00023 0.00064 0.00002 0.00087 2.04776 A7 2.10299 0.00025 0.00358 -0.00010 0.00370 2.10668 A8 2.13274 -0.00002 -0.00472 -0.00005 -0.00547 2.12727 A9 2.04688 -0.00023 0.00065 0.00001 0.00088 2.04776 A10 2.10521 0.00001 0.00117 -0.00035 0.00060 2.10581 A11 2.07873 -0.00016 -0.00273 0.00032 -0.00232 2.07641 A12 2.09917 0.00015 0.00151 0.00001 0.00162 2.10079 A13 2.04058 0.00001 -0.00047 -0.00055 -0.00218 2.03840 A14 2.08356 0.00002 0.00421 0.00150 0.00617 2.08973 A15 2.15866 -0.00004 -0.00410 -0.00100 -0.00463 2.15402 A16 2.04057 0.00001 -0.00048 -0.00054 -0.00217 2.03839 A17 2.08357 0.00002 0.00421 0.00149 0.00617 2.08974 A18 2.15866 -0.00004 -0.00409 -0.00100 -0.00463 2.15403 A19 2.14383 0.00014 -0.00232 -0.00072 -0.00305 2.14079 A20 2.10781 -0.00024 0.00330 -0.00260 0.00069 2.10850 A21 2.03147 0.00011 -0.00105 0.00330 0.00224 2.03371 A22 2.14381 0.00014 -0.00230 -0.00071 -0.00302 2.14079 A23 2.10783 -0.00025 0.00331 -0.00262 0.00068 2.10851 A24 2.03147 0.00011 -0.00107 0.00331 0.00223 2.03370 D1 3.11791 -0.00002 -0.01119 -0.00307 -0.01426 3.10365 D2 0.01375 0.00000 0.00635 0.00170 0.00803 0.02178 D3 -0.01012 -0.00003 -0.00629 -0.00133 -0.00764 -0.01776 D4 -3.11428 -0.00001 0.01125 0.00344 0.01465 -3.09963 D5 0.03791 0.00000 0.01849 0.00354 0.02193 0.05985 D6 -3.11702 0.00001 0.01365 0.00178 0.01538 -3.10165 D7 -3.11708 0.00001 0.01367 0.00182 0.01543 -3.10165 D8 0.01117 0.00002 0.00882 0.00006 0.00888 0.02005 D9 -0.10884 -0.00001 -0.05219 -0.01130 -0.06334 -0.17218 D10 3.00388 -0.00004 -0.06838 -0.01313 -0.08144 2.92244 D11 3.06905 0.00000 -0.03521 -0.00666 -0.04183 3.02721 D12 -0.10142 -0.00003 -0.05141 -0.00850 -0.05994 -0.16136 D13 3.11799 -0.00002 -0.01116 -0.00317 -0.01433 3.10367 D14 -0.01010 -0.00003 -0.00624 -0.00139 -0.00765 -0.01775 D15 0.01380 0.00000 0.00640 0.00160 0.00797 0.02178 D16 -3.11429 -0.00001 0.01132 0.00338 0.01465 -3.09964 D17 -0.10889 -0.00001 -0.05224 -0.01119 -0.06328 -0.17217 D18 3.00381 -0.00004 -0.06838 -0.01309 -0.08140 2.92241 D19 3.06897 0.00001 -0.03524 -0.00657 -0.04177 3.02720 D20 -0.10152 -0.00003 -0.05139 -0.00846 -0.05988 -0.16141 D21 0.15106 0.00001 0.07284 0.01546 0.08841 0.23947 D22 -2.96029 0.00004 0.08968 0.01733 0.10704 -2.85325 D23 -2.96027 0.00004 0.08963 0.01740 0.10705 -2.85322 D24 0.21156 0.00007 0.10647 0.01927 0.12569 0.33725 D25 -3.07570 0.00008 0.03338 0.00654 0.03994 -3.03576 D26 0.05210 0.00004 0.02679 0.00516 0.03198 0.08408 D27 0.03493 0.00004 0.01614 0.00452 0.02063 0.05555 D28 -3.12046 0.00001 0.00955 0.00314 0.01267 -3.10779 D29 -3.07567 0.00008 0.03340 0.00646 0.03988 -3.03579 D30 0.05215 0.00004 0.02677 0.00511 0.03191 0.08407 D31 0.03498 0.00004 0.01610 0.00451 0.02058 0.05556 D32 -3.12038 0.00001 0.00948 0.00316 0.01261 -3.10777 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.286004 0.001800 NO RMS Displacement 0.070730 0.001200 NO Predicted change in Energy=-2.439659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828722 0.719315 0.095389 2 6 0 -0.666205 1.407367 0.151545 3 6 0 -0.665904 -1.407515 -0.151497 4 6 0 -1.828567 -0.719703 -0.095422 5 1 0 -2.779471 1.239744 0.173991 6 1 0 -0.666089 2.489281 0.259213 7 1 0 -0.665554 -2.489426 -0.259177 8 1 0 -2.779204 -1.240328 -0.174087 9 6 0 0.629561 -0.747998 0.002373 10 6 0 0.629408 0.748123 -0.002245 11 6 0 1.742476 -1.492109 0.194179 12 1 0 2.710933 -1.052460 0.409206 13 1 0 1.699435 -2.576974 0.158192 14 6 0 1.742189 1.492465 -0.193942 15 1 0 2.710759 1.053017 -0.408882 16 1 0 1.698931 2.577322 -0.157942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352041 0.000000 3 C 2.436494 2.831147 0.000000 4 C 1.451613 2.436494 1.352041 0.000000 5 H 1.086715 2.120022 3.403100 2.194592 0.000000 6 H 2.123990 1.087258 3.918380 3.431428 2.456621 7 H 3.431428 3.918379 1.087257 2.123991 4.308480 8 H 2.194592 3.403100 2.120023 1.086715 2.504380 9 C 2.864405 2.519299 1.461803 2.460236 3.949947 10 C 2.460237 1.461803 2.519302 2.864409 3.448653 11 C 4.201620 3.769685 2.434531 3.665082 5.283127 12 H 4.883251 4.185953 3.441436 4.579568 5.954332 13 H 4.828804 4.633710 2.656759 3.995068 5.884572 14 C 3.665089 2.434536 3.769694 4.201629 4.543639 15 H 4.579578 3.441443 4.185966 4.883264 5.524240 16 H 3.995085 2.656773 4.633725 4.828821 4.685656 6 7 8 9 10 6 H 0.000000 7 H 5.005622 0.000000 8 H 4.308478 2.456624 0.000000 9 C 3.496377 2.185933 3.448653 0.000000 10 C 2.185933 3.496379 3.949950 1.496129 0.000000 11 C 4.653695 2.645521 4.543633 1.352430 2.509211 12 H 4.895989 3.729916 5.524231 2.142503 2.782829 13 H 5.592213 2.403130 4.685641 2.124632 3.496708 14 C 2.645523 4.653702 5.283138 2.509214 1.352432 15 H 3.729920 4.895999 5.954347 2.782835 2.142506 16 H 2.403141 5.592224 5.884590 3.496713 2.124638 11 12 13 14 15 11 C 0.000000 12 H 1.085098 0.000000 13 H 1.086315 1.846694 0.000000 14 C 3.009704 2.789067 4.084869 0.000000 15 H 2.789071 2.258828 3.810667 1.085099 0.000000 16 H 4.084868 3.810659 5.163981 1.086315 1.846692 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.836766 0.719453 0.095926 2 6 0 -0.674170 1.407336 0.152533 3 6 0 -0.674194 -1.407327 -0.152534 4 6 0 -1.836779 -0.719426 -0.095920 5 1 0 -2.787454 1.239933 0.174938 6 1 0 -0.673929 2.489172 0.260980 7 1 0 -0.673969 -2.489161 -0.260993 8 1 0 -2.787476 -1.239889 -0.174924 9 6 0 0.621350 -0.748067 0.001761 10 6 0 0.621364 0.748058 -0.001780 11 6 0 1.734189 -1.492439 0.192990 12 1 0 2.702703 -1.053053 0.408297 13 1 0 1.691025 -2.577273 0.156224 14 6 0 1.734220 1.492413 -0.192983 15 1 0 2.702733 1.053012 -0.408275 16 1 0 1.691085 2.577249 -0.156201 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1524868 2.3769954 1.3717873 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1000225263 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= 136 RedAO= T EigKep= 5.32D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000000 0.000007 Ang= 0.01 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=44760352. 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) = -309.605976287 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 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 0.000009141 -0.000097523 -0.000012858 2 6 -0.000049696 0.000113959 -0.000125390 3 6 -0.000050610 -0.000112489 0.000122703 4 6 0.000009102 0.000097227 0.000013130 5 1 0.000000512 0.000000685 0.000018959 6 1 -0.000020927 0.000046411 0.000004850 7 1 -0.000020912 -0.000046901 -0.000004223 8 1 0.000000579 -0.000000790 -0.000018909 9 6 -0.000119370 0.000293201 -0.000100153 10 6 -0.000118323 -0.000292043 0.000102479 11 6 0.000355943 0.000123990 -0.000111098 12 1 -0.000056295 0.000201279 -0.000228683 13 1 -0.000118176 0.000016086 0.000079203 14 6 0.000355270 -0.000125007 0.000110915 15 1 -0.000057223 -0.000201407 0.000228293 16 1 -0.000119016 -0.000016679 -0.000079217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355943 RMS 0.000132967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672910 RMS 0.000191455 Search for a local minimum. Step number 9 out of a maximum of 82 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 2 3 4 5 6 7 8 9 DE= 3.30D-05 DEPred=-2.44D-05 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.95D-01 DXMaxT set to 1.94D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.01458 0.01614 0.01851 0.01875 Eigenvalues --- 0.01990 0.02056 0.02178 0.02422 0.02604 Eigenvalues --- 0.02837 0.02838 0.02924 0.08643 0.14188 Eigenvalues --- 0.15974 0.15998 0.16000 0.16000 0.16025 Eigenvalues --- 0.16277 0.21999 0.22748 0.24195 0.24976 Eigenvalues --- 0.27805 0.32172 0.34003 0.34812 0.34819 Eigenvalues --- 0.34964 0.34973 0.35384 0.35956 0.36005 Eigenvalues --- 0.36050 0.36806 0.40623 0.52290 0.53084 Eigenvalues --- 0.56295 0.56439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01534768D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25835 0.68094 -0.49299 0.09197 0.46172 Iteration 1 RMS(Cart)= 0.08191907 RMS(Int)= 0.00187254 Iteration 2 RMS(Cart)= 0.00291231 RMS(Int)= 0.00010988 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00010987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55499 0.00006 -0.00087 0.00002 -0.00091 2.55408 R2 2.74315 0.00003 -0.00062 -0.00004 -0.00077 2.74238 R3 2.05359 0.00000 -0.00004 0.00001 -0.00003 2.05356 R4 2.05462 0.00005 0.00008 -0.00001 0.00008 2.05470 R5 2.76241 0.00006 0.00067 0.00005 0.00077 2.76318 R6 2.55499 0.00006 -0.00087 0.00002 -0.00091 2.55408 R7 2.05462 0.00005 0.00008 -0.00001 0.00008 2.05470 R8 2.76241 0.00006 0.00067 0.00005 0.00077 2.76318 R9 2.05359 0.00000 -0.00004 0.00002 -0.00003 2.05356 R10 2.82727 -0.00061 0.00296 -0.00003 0.00305 2.83032 R11 2.55572 -0.00008 0.00042 -0.00001 0.00041 2.55613 R12 2.55573 -0.00008 0.00042 -0.00001 0.00041 2.55613 R13 2.05054 -0.00001 -0.00048 -0.00001 -0.00049 2.05005 R14 2.05284 -0.00001 -0.00031 -0.00005 -0.00036 2.05247 R15 2.05054 -0.00001 -0.00049 -0.00001 -0.00049 2.05005 R16 2.05284 -0.00001 -0.00031 -0.00005 -0.00036 2.05247 A1 2.10581 0.00003 -0.00055 0.00001 -0.00045 2.10536 A2 2.10079 -0.00001 -0.00009 0.00009 -0.00005 2.10075 A3 2.07641 -0.00001 0.00075 -0.00009 0.00061 2.07703 A4 2.10668 0.00007 -0.00149 -0.00002 -0.00160 2.10508 A5 2.12727 -0.00017 0.00534 0.00001 0.00564 2.13291 A6 2.04776 0.00011 -0.00297 0.00002 -0.00304 2.04472 A7 2.10668 0.00007 -0.00149 -0.00002 -0.00160 2.10508 A8 2.12727 -0.00017 0.00534 0.00001 0.00564 2.13291 A9 2.04776 0.00011 -0.00297 0.00002 -0.00304 2.04472 A10 2.10581 0.00003 -0.00055 0.00001 -0.00045 2.10536 A11 2.07641 -0.00001 0.00075 -0.00009 0.00061 2.07703 A12 2.10079 -0.00001 -0.00009 0.00009 -0.00005 2.10075 A13 2.03840 0.00016 0.00225 0.00003 0.00275 2.04115 A14 2.08973 0.00051 -0.00650 0.00005 -0.00663 2.08310 A15 2.15402 -0.00067 0.00487 -0.00011 0.00457 2.15859 A16 2.03839 0.00016 0.00225 0.00003 0.00275 2.04115 A17 2.08974 0.00051 -0.00650 0.00005 -0.00664 2.08310 A18 2.15403 -0.00067 0.00487 -0.00011 0.00457 2.15859 A19 2.14079 -0.00022 0.00433 -0.00006 0.00427 2.14506 A20 2.10850 0.00001 -0.00252 0.00005 -0.00246 2.10604 A21 2.03371 0.00022 -0.00169 0.00000 -0.00168 2.03202 A22 2.14079 -0.00023 0.00433 -0.00006 0.00427 2.14506 A23 2.10851 0.00001 -0.00252 0.00005 -0.00247 2.10604 A24 2.03370 0.00022 -0.00169 0.00000 -0.00168 2.03202 D1 3.10365 0.00007 0.01627 0.00026 0.01652 3.12018 D2 0.02178 -0.00002 -0.00926 -0.00013 -0.00938 0.01241 D3 -0.01776 0.00002 0.00770 0.00006 0.00775 -0.01001 D4 -3.09963 -0.00006 -0.01783 -0.00034 -0.01815 -3.11778 D5 0.05985 -0.00007 -0.02582 -0.00003 -0.02582 0.03402 D6 -3.10165 -0.00002 -0.01737 0.00018 -0.01717 -3.11882 D7 -3.10165 -0.00002 -0.01737 0.00018 -0.01718 -3.11882 D8 0.02005 0.00002 -0.00891 0.00038 -0.00853 0.01152 D9 -0.17218 0.00012 0.07396 0.00041 0.07433 -0.09785 D10 2.92244 0.00014 0.09452 -0.00023 0.09428 3.01672 D11 3.02721 0.00004 0.04924 0.00003 0.04925 3.07646 D12 -0.16136 0.00006 0.06979 -0.00061 0.06919 -0.09217 D13 3.10367 0.00007 0.01625 0.00027 0.01651 3.12018 D14 -0.01775 0.00002 0.00768 0.00006 0.00774 -0.01001 D15 0.02178 -0.00002 -0.00926 -0.00012 -0.00937 0.01241 D16 -3.09964 -0.00006 -0.01783 -0.00033 -0.01814 -3.11778 D17 -0.17217 0.00012 0.07396 0.00040 0.07432 -0.09785 D18 2.92241 0.00014 0.09455 -0.00023 0.09431 3.01672 D19 3.02720 0.00004 0.04926 0.00003 0.04926 3.07646 D20 -0.16141 0.00006 0.06984 -0.00060 0.06924 -0.09216 D21 0.23947 -0.00015 -0.10313 -0.00053 -0.10371 0.13575 D22 -2.85325 -0.00020 -0.12438 0.00013 -0.12427 -2.97752 D23 -2.85322 -0.00021 -0.12441 0.00012 -0.12431 -2.97753 D24 0.33725 -0.00026 -0.14567 0.00077 -0.14487 0.19238 D25 -3.03576 -0.00021 -0.04571 0.00042 -0.04530 -3.08106 D26 0.08408 -0.00011 -0.03637 0.00011 -0.03626 0.04782 D27 0.05555 -0.00016 -0.02373 -0.00025 -0.02397 0.03158 D28 -3.10779 -0.00007 -0.01439 -0.00055 -0.01493 -3.12272 D29 -3.03579 -0.00021 -0.04569 0.00043 -0.04527 -3.08106 D30 0.08407 -0.00011 -0.03636 0.00012 -0.03624 0.04782 D31 0.05556 -0.00016 -0.02374 -0.00025 -0.02398 0.03158 D32 -3.10777 -0.00007 -0.01441 -0.00056 -0.01496 -3.12273 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.330943 0.001800 NO RMS Displacement 0.081977 0.001200 NO Predicted change in Energy=-5.080077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835068 0.723369 0.054373 2 6 0 -0.672303 1.411606 0.086307 3 6 0 -0.672006 -1.411751 -0.086255 4 6 0 -1.834915 -0.723754 -0.054411 5 1 0 -2.785513 1.248301 0.099294 6 1 0 -0.672949 2.497163 0.147824 7 1 0 -0.672422 -2.497308 -0.147773 8 1 0 -2.785248 -1.248882 -0.099406 9 6 0 0.628348 -0.748808 0.001204 10 6 0 0.628194 0.748932 -0.001050 11 6 0 1.748843 -1.498613 0.110482 12 1 0 2.736653 -1.067535 0.234078 13 1 0 1.693946 -2.583136 0.089096 14 6 0 1.748543 1.498967 -0.110242 15 1 0 2.736451 1.068092 -0.233764 16 1 0 1.693421 2.583479 -0.088862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351559 0.000000 3 C 2.435411 2.828625 0.000000 4 C 1.451206 2.435411 1.351559 0.000000 5 H 1.086700 2.119550 3.402531 2.194599 0.000000 6 H 2.122640 1.087299 3.915916 3.430068 2.454575 7 H 3.430068 3.915916 1.087299 2.122640 4.307642 8 H 2.194599 3.402531 2.119550 1.086700 2.505076 9 C 2.870288 2.523158 1.462211 2.464018 3.956326 10 C 2.464019 1.462211 2.523158 2.870289 3.451497 11 C 4.217200 3.785750 2.430382 3.670275 5.301513 12 H 4.913274 4.217696 3.440937 4.593544 5.989622 13 H 4.836127 4.642963 2.645868 3.991335 5.894537 14 C 3.670275 2.430383 3.785750 4.217200 4.545811 15 H 4.593544 3.440937 4.217695 4.913274 5.534933 16 H 3.991336 2.645869 4.642963 4.836128 4.677494 6 7 8 9 10 6 H 0.000000 7 H 5.003210 0.000000 8 H 4.307642 2.454575 0.000000 9 C 3.500171 2.184365 3.451497 0.000000 10 C 2.184365 3.500171 3.956326 1.497741 0.000000 11 C 4.672547 2.631845 4.545811 1.352648 2.513911 12 H 4.933547 3.716430 5.534933 2.144939 2.792925 13 H 5.604916 2.379742 4.677493 2.123201 3.499518 14 C 2.631846 4.672546 5.301514 2.513911 1.352648 15 H 3.716431 4.933547 5.989622 2.792925 2.144939 16 H 2.379743 5.604915 5.894538 3.499518 2.123201 11 12 13 14 15 11 C 0.000000 12 H 1.084837 0.000000 13 H 1.086122 1.845347 0.000000 14 C 3.005695 2.771615 4.087332 0.000000 15 H 2.771615 2.186271 3.810843 1.084837 0.000000 16 H 4.087332 3.810843 5.169679 1.086122 1.845347 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.841816 0.723542 0.054653 2 6 0 -0.678979 1.411647 0.086790 3 6 0 -0.678979 -1.411647 -0.086791 4 6 0 -1.841816 -0.723542 -0.054653 5 1 0 -2.792204 1.248556 0.099801 6 1 0 -0.679510 2.497182 0.148700 7 1 0 -0.679510 -2.497182 -0.148700 8 1 0 -2.792205 -1.248555 -0.099800 9 6 0 0.621447 -0.748870 0.000858 10 6 0 0.621447 0.748870 -0.000856 11 6 0 1.741868 -1.498830 0.109820 12 1 0 2.729727 -1.067898 0.233535 13 1 0 1.686859 -2.583340 0.088045 14 6 0 1.741869 1.498829 -0.109820 15 1 0 2.729728 1.067897 -0.233537 16 1 0 1.686860 2.583339 -0.088048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1594186 2.3764060 1.3616185 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9439341660 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= 136 RedAO= T EigKep= 4.96D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 0.000000 -0.000004 Ang= -0.01 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=44760352. 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) = -309.606007253 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0100 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 -0.000001449 0.000058662 0.000004069 2 6 0.000019764 -0.000058473 0.000046699 3 6 0.000019802 0.000058536 -0.000046333 4 6 -0.000001492 -0.000058656 -0.000004068 5 1 -0.000001898 -0.000000470 -0.000007253 6 1 0.000012475 -0.000004805 0.000000305 7 1 0.000012446 0.000004811 -0.000000338 8 1 -0.000001896 0.000000472 0.000007184 9 6 0.000018820 -0.000074473 0.000031753 10 6 0.000018805 0.000074396 -0.000032102 11 6 -0.000046134 -0.000093385 0.000050275 12 1 -0.000010585 -0.000075677 0.000070292 13 1 0.000009095 0.000015539 -0.000031876 14 6 -0.000046269 0.000093398 -0.000050354 15 1 -0.000010584 0.000075651 -0.000070177 16 1 0.000009099 -0.000015526 0.000031924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093398 RMS 0.000041876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288838 RMS 0.000077390 Search for a local minimum. Step number 10 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 DE= -3.10D-05 DEPred=-5.08D-05 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 3.2586D-01 1.0278D+00 Trust test= 6.10D-01 RLast= 3.43D-01 DXMaxT set to 3.26D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.01456 0.01599 0.01844 0.01856 Eigenvalues --- 0.01985 0.02042 0.02184 0.02421 0.02594 Eigenvalues --- 0.02837 0.02837 0.02931 0.09437 0.11238 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16050 Eigenvalues --- 0.16671 0.22000 0.23588 0.24358 0.24992 Eigenvalues --- 0.31120 0.31802 0.34025 0.34812 0.34812 Eigenvalues --- 0.34964 0.34973 0.35819 0.36005 0.36050 Eigenvalues --- 0.36171 0.38234 0.50178 0.53108 0.53713 Eigenvalues --- 0.56437 0.63458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.18882104D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81594 0.24852 -0.18109 0.08406 0.03257 Iteration 1 RMS(Cart)= 0.01877166 RMS(Int)= 0.00011296 Iteration 2 RMS(Cart)= 0.00015270 RMS(Int)= 0.00005576 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55408 -0.00003 0.00024 -0.00003 0.00018 2.55426 R2 2.74238 0.00000 0.00013 0.00007 0.00014 2.74252 R3 2.05356 0.00000 0.00001 -0.00001 0.00001 2.05357 R4 2.05470 0.00000 -0.00001 0.00002 0.00000 2.05470 R5 2.76318 -0.00003 -0.00019 -0.00001 -0.00017 2.76300 R6 2.55408 -0.00003 0.00024 -0.00003 0.00018 2.55426 R7 2.05470 0.00000 -0.00001 0.00002 0.00000 2.05470 R8 2.76318 -0.00003 -0.00020 -0.00001 -0.00017 2.76301 R9 2.05356 0.00000 0.00001 -0.00001 0.00001 2.05357 R10 2.83032 0.00022 -0.00072 0.00000 -0.00066 2.82967 R11 2.55613 0.00005 -0.00007 0.00001 -0.00006 2.55608 R12 2.55613 0.00005 -0.00007 0.00001 -0.00006 2.55608 R13 2.05005 -0.00003 0.00008 -0.00002 0.00005 2.05010 R14 2.05247 -0.00002 0.00004 0.00001 0.00005 2.05252 R15 2.05005 -0.00003 0.00008 -0.00002 0.00005 2.05010 R16 2.05247 -0.00002 0.00004 0.00001 0.00005 2.05252 A1 2.10536 -0.00002 0.00007 -0.00001 0.00011 2.10547 A2 2.10075 0.00001 -0.00001 0.00002 -0.00001 2.10074 A3 2.07703 0.00001 -0.00010 -0.00001 -0.00013 2.07690 A4 2.10508 -0.00003 0.00032 0.00005 0.00032 2.10540 A5 2.13291 0.00008 -0.00126 0.00000 -0.00112 2.13180 A6 2.04472 -0.00005 0.00071 -0.00005 0.00062 2.04534 A7 2.10508 -0.00003 0.00032 0.00005 0.00032 2.10540 A8 2.13291 0.00008 -0.00126 0.00000 -0.00112 2.13180 A9 2.04472 -0.00005 0.00071 -0.00005 0.00062 2.04534 A10 2.10536 -0.00002 0.00007 -0.00001 0.00011 2.10547 A11 2.07703 0.00001 -0.00010 -0.00001 -0.00013 2.07690 A12 2.10075 0.00001 -0.00001 0.00002 -0.00001 2.10074 A13 2.04115 -0.00006 -0.00068 0.00000 -0.00044 2.04071 A14 2.08310 -0.00023 0.00153 -0.00010 0.00133 2.08443 A15 2.15859 0.00029 -0.00102 0.00010 -0.00102 2.15758 A16 2.04115 -0.00006 -0.00068 0.00000 -0.00044 2.04071 A17 2.08310 -0.00023 0.00153 -0.00010 0.00133 2.08443 A18 2.15859 0.00029 -0.00102 0.00010 -0.00102 2.15758 A19 2.14506 0.00009 -0.00098 0.00002 -0.00096 2.14410 A20 2.10604 -0.00004 0.00048 -0.00009 0.00039 2.10643 A21 2.03202 -0.00005 0.00047 0.00007 0.00055 2.03257 A22 2.14506 0.00009 -0.00098 0.00002 -0.00096 2.14410 A23 2.10604 -0.00004 0.00048 -0.00009 0.00039 2.10643 A24 2.03202 -0.00005 0.00047 0.00007 0.00055 2.03257 D1 3.12018 -0.00002 -0.00381 0.00005 -0.00377 3.11641 D2 0.01241 0.00000 0.00215 0.00004 0.00219 0.01460 D3 -0.01001 -0.00001 -0.00178 0.00002 -0.00176 -0.01177 D4 -3.11778 0.00002 0.00418 0.00001 0.00420 -3.11358 D5 0.03402 0.00002 0.00594 -0.00003 0.00592 0.03995 D6 -3.11882 0.00001 0.00393 0.00000 0.00394 -3.11488 D7 -3.11882 0.00001 0.00393 0.00000 0.00394 -3.11488 D8 0.01152 -0.00001 0.00192 0.00003 0.00196 0.01348 D9 -0.09785 -0.00004 -0.01707 -0.00005 -0.01715 -0.11499 D10 3.01672 -0.00005 -0.02173 0.00011 -0.02163 2.99509 D11 3.07646 -0.00001 -0.01130 -0.00007 -0.01138 3.06508 D12 -0.09217 -0.00002 -0.01595 0.00009 -0.01586 -0.10802 D13 3.12018 -0.00002 -0.00381 0.00005 -0.00377 3.11641 D14 -0.01001 -0.00001 -0.00178 0.00002 -0.00176 -0.01177 D15 0.01241 0.00000 0.00215 0.00004 0.00219 0.01460 D16 -3.11778 0.00002 0.00418 0.00001 0.00420 -3.11358 D17 -0.09785 -0.00004 -0.01707 -0.00006 -0.01715 -0.11499 D18 3.01672 -0.00005 -0.02173 0.00011 -0.02163 2.99509 D19 3.07646 -0.00001 -0.01130 -0.00007 -0.01138 3.06508 D20 -0.09216 -0.00002 -0.01596 0.00010 -0.01586 -0.10802 D21 0.13575 0.00005 0.02382 0.00006 0.02386 0.15961 D22 -2.97752 0.00007 0.02862 -0.00010 0.02851 -2.94902 D23 -2.97753 0.00007 0.02863 -0.00011 0.02851 -2.94902 D24 0.19238 0.00008 0.03343 -0.00028 0.03316 0.22553 D25 -3.08106 0.00007 0.01053 -0.00023 0.01029 -3.07077 D26 0.04782 0.00004 0.00835 -0.00005 0.00830 0.05612 D27 0.03158 0.00006 0.00555 -0.00005 0.00551 0.03709 D28 -3.12272 0.00002 0.00337 0.00013 0.00351 -3.11922 D29 -3.08106 0.00007 0.01052 -0.00022 0.01029 -3.07076 D30 0.04782 0.00004 0.00835 -0.00005 0.00829 0.05612 D31 0.03158 0.00006 0.00555 -0.00005 0.00551 0.03709 D32 -3.12273 0.00002 0.00338 0.00013 0.00351 -3.11922 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.076191 0.001800 NO RMS Displacement 0.018775 0.001200 NO Predicted change in Energy=-7.308990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833936 0.722637 0.063792 2 6 0 -0.671230 1.410885 0.101267 3 6 0 -0.670932 -1.411030 -0.101215 4 6 0 -1.833782 -0.723021 -0.063830 5 1 0 -2.784446 1.246739 0.116461 6 1 0 -0.671744 2.495791 0.173393 7 1 0 -0.671216 -2.495936 -0.173342 8 1 0 -2.784180 -1.247319 -0.116573 9 6 0 0.628481 -0.748634 0.001503 10 6 0 0.628327 0.748758 -0.001349 11 6 0 1.747762 -1.497198 0.129719 12 1 0 2.731892 -1.064198 0.274397 13 1 0 1.695173 -2.581786 0.104783 14 6 0 1.747463 1.497551 -0.129480 15 1 0 2.731693 1.064754 -0.274082 16 1 0 1.694649 2.582129 -0.104549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351656 0.000000 3 C 2.435639 2.829170 0.000000 4 C 1.451280 2.435639 1.351656 0.000000 5 H 1.086704 2.119635 3.402654 2.194589 0.000000 6 H 2.122918 1.087301 3.916460 3.430359 2.454971 7 H 3.430359 3.916460 1.087301 2.122918 4.307823 8 H 2.194589 3.402654 2.119635 1.086704 2.504921 9 C 2.869149 2.522444 1.462119 2.463263 3.955098 10 C 2.463263 1.462119 2.522445 2.869150 3.450925 11 C 4.214329 3.782760 2.431221 3.669369 5.298138 12 H 4.907537 4.211561 3.441015 4.590880 5.982922 13 H 4.834822 4.641260 2.647935 3.992113 5.892768 14 C 3.669369 2.431221 3.782760 4.214329 4.545502 15 H 4.590880 3.441015 4.211561 4.907537 5.532941 16 H 3.992113 2.647935 4.641260 4.834822 4.679146 6 7 8 9 10 6 H 0.000000 7 H 5.003755 0.000000 8 H 4.307823 2.454971 0.000000 9 C 3.499490 2.184685 3.450925 0.000000 10 C 2.184684 3.499490 3.955098 1.497394 0.000000 11 C 4.669034 2.634535 4.545503 1.352618 2.512892 12 H 4.926303 3.719070 5.532941 2.144385 2.790668 13 H 5.602570 2.384223 4.679146 2.123427 3.498849 14 C 2.634536 4.669033 5.298138 2.512892 1.352618 15 H 3.719071 4.926302 5.982922 2.790668 2.144385 16 H 2.384224 5.602570 5.892769 3.498849 2.123427 11 12 13 14 15 11 C 0.000000 12 H 1.084865 0.000000 13 H 1.086148 1.845705 0.000000 14 C 3.005945 2.773946 4.086392 0.000000 15 H 2.773946 2.198469 3.809877 1.084865 0.000000 16 H 4.086393 3.809878 5.168155 1.086148 1.845705 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.840908 0.722800 0.064134 2 6 0 -0.678130 1.410912 0.101872 3 6 0 -0.678130 -1.410912 -0.101872 4 6 0 -1.840908 -0.722800 -0.064134 5 1 0 -2.791361 1.246977 0.117075 6 1 0 -0.678529 2.495786 0.174483 7 1 0 -0.678529 -2.495786 -0.174484 8 1 0 -2.791362 -1.246976 -0.117075 9 6 0 0.621355 -0.748696 0.001092 10 6 0 0.621355 0.748696 -0.001091 11 6 0 1.740563 -1.497432 0.128930 12 1 0 2.724744 -1.064599 0.273763 13 1 0 1.687862 -2.582004 0.103510 14 6 0 1.740564 1.497432 -0.128930 15 1 0 2.724744 1.064598 -0.273764 16 1 0 1.687863 2.582003 -0.103512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1585510 2.3764442 1.3634995 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9761028485 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= 136 RedAO= T EigKep= 5.03D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000000 0.000000 Ang= 0.00 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=44760352. 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) = -309.606018726 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0100 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 0.000000255 0.000037899 0.000003587 2 6 0.000003193 -0.000033168 0.000019047 3 6 0.000003278 0.000033223 -0.000018887 4 6 0.000000263 -0.000037867 -0.000003576 5 1 -0.000001706 -0.000001418 -0.000003042 6 1 0.000007918 -0.000002683 0.000000466 7 1 0.000007913 0.000002683 -0.000000457 8 1 -0.000001698 0.000001418 0.000003003 9 6 0.000010464 -0.000021976 0.000000792 10 6 0.000010358 0.000021803 -0.000000966 11 6 -0.000015147 -0.000053374 0.000026900 12 1 -0.000008119 -0.000035502 0.000044166 13 1 0.000003101 0.000010196 -0.000016328 14 6 -0.000015049 0.000053454 -0.000026952 15 1 -0.000008116 0.000035491 -0.000044113 16 1 0.000003093 -0.000010177 0.000016359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053454 RMS 0.000021461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142103 RMS 0.000038840 Search for a local minimum. Step number 11 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.15D-05 DEPred=-7.31D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 5.4802D-01 2.3577D-01 Trust test= 1.57D+00 RLast= 7.86D-02 DXMaxT set to 3.26D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.01456 0.01600 0.01845 0.01888 Eigenvalues --- 0.01986 0.02055 0.02182 0.02421 0.02582 Eigenvalues --- 0.02837 0.02837 0.02931 0.11630 0.12291 Eigenvalues --- 0.15989 0.15999 0.16000 0.16000 0.16040 Eigenvalues --- 0.16721 0.22000 0.24208 0.24329 0.24989 Eigenvalues --- 0.30905 0.33184 0.34021 0.34812 0.34845 Eigenvalues --- 0.34964 0.34976 0.35756 0.36005 0.36050 Eigenvalues --- 0.36290 0.39534 0.42030 0.53104 0.53222 Eigenvalues --- 0.56328 0.56443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.30742710D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87973 0.05975 0.16155 -0.22171 0.12068 Iteration 1 RMS(Cart)= 0.01013542 RMS(Int)= 0.00003733 Iteration 2 RMS(Cart)= 0.00004471 RMS(Int)= 0.00002372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55426 -0.00002 0.00012 -0.00001 0.00010 2.55436 R2 2.74252 0.00000 0.00008 0.00005 0.00011 2.74263 R3 2.05357 0.00000 0.00001 0.00000 0.00000 2.05358 R4 2.05470 0.00000 -0.00002 0.00002 0.00000 2.05470 R5 2.76300 -0.00001 -0.00009 -0.00001 -0.00008 2.76292 R6 2.55426 -0.00002 0.00012 -0.00001 0.00010 2.55436 R7 2.05470 0.00000 -0.00002 0.00002 0.00000 2.05470 R8 2.76301 -0.00001 -0.00009 -0.00001 -0.00008 2.76292 R9 2.05357 0.00000 0.00001 0.00000 0.00000 2.05358 R10 2.82967 0.00010 -0.00039 -0.00006 -0.00043 2.82924 R11 2.55608 0.00003 -0.00004 0.00001 -0.00002 2.55605 R12 2.55608 0.00003 -0.00004 0.00001 -0.00002 2.55605 R13 2.05010 -0.00002 0.00007 -0.00004 0.00003 2.05013 R14 2.05252 -0.00001 0.00004 -0.00001 0.00003 2.05255 R15 2.05010 -0.00002 0.00007 -0.00004 0.00003 2.05013 R16 2.05252 -0.00001 0.00004 -0.00001 0.00003 2.05255 A1 2.10547 -0.00001 0.00003 0.00000 0.00005 2.10552 A2 2.10074 0.00001 0.00003 0.00000 0.00002 2.10075 A3 2.07690 0.00000 -0.00008 0.00001 -0.00008 2.07682 A4 2.10540 -0.00001 0.00020 0.00003 0.00020 2.10560 A5 2.13180 0.00004 -0.00068 -0.00002 -0.00064 2.13116 A6 2.04534 -0.00003 0.00035 -0.00001 0.00033 2.04567 A7 2.10540 -0.00001 0.00020 0.00003 0.00020 2.10560 A8 2.13180 0.00004 -0.00068 -0.00002 -0.00064 2.13116 A9 2.04534 -0.00003 0.00035 -0.00001 0.00033 2.04567 A10 2.10547 -0.00001 0.00003 0.00000 0.00005 2.10552 A11 2.07690 0.00000 -0.00008 0.00001 -0.00008 2.07682 A12 2.10074 0.00001 0.00003 0.00000 0.00002 2.10075 A13 2.04071 -0.00003 -0.00039 0.00002 -0.00027 2.04044 A14 2.08443 -0.00011 0.00083 -0.00002 0.00077 2.08520 A15 2.15758 0.00014 -0.00053 0.00000 -0.00057 2.15701 A16 2.04071 -0.00003 -0.00039 0.00002 -0.00027 2.04044 A17 2.08443 -0.00011 0.00083 -0.00002 0.00077 2.08520 A18 2.15758 0.00014 -0.00053 0.00000 -0.00057 2.15701 A19 2.14410 0.00004 -0.00050 -0.00005 -0.00055 2.14355 A20 2.10643 -0.00002 0.00023 -0.00004 0.00020 2.10662 A21 2.03257 -0.00002 0.00025 0.00009 0.00034 2.03291 A22 2.14410 0.00004 -0.00050 -0.00005 -0.00055 2.14355 A23 2.10643 -0.00002 0.00023 -0.00004 0.00020 2.10662 A24 2.03257 -0.00002 0.00025 0.00009 0.00034 2.03291 D1 3.11641 -0.00001 -0.00204 0.00001 -0.00203 3.11438 D2 0.01460 0.00000 0.00113 0.00001 0.00114 0.01573 D3 -0.01177 -0.00001 -0.00097 0.00001 -0.00095 -0.01272 D4 -3.11358 0.00001 0.00220 0.00002 0.00222 -3.11137 D5 0.03995 0.00001 0.00317 0.00001 0.00318 0.04313 D6 -3.11488 0.00000 0.00211 0.00001 0.00212 -3.11276 D7 -3.11488 0.00000 0.00211 0.00000 0.00212 -3.11276 D8 0.01348 0.00000 0.00105 0.00000 0.00106 0.01453 D9 -0.11499 -0.00002 -0.00905 -0.00005 -0.00911 -0.12410 D10 2.99509 -0.00003 -0.01163 -0.00004 -0.01167 2.98342 D11 3.06508 -0.00001 -0.00599 -0.00005 -0.00604 3.05904 D12 -0.10802 -0.00001 -0.00856 -0.00004 -0.00860 -0.11663 D13 3.11641 -0.00001 -0.00204 0.00001 -0.00203 3.11438 D14 -0.01177 -0.00001 -0.00097 0.00001 -0.00095 -0.01272 D15 0.01460 0.00000 0.00112 0.00001 0.00114 0.01573 D16 -3.11358 0.00001 0.00220 0.00002 0.00222 -3.11136 D17 -0.11499 -0.00002 -0.00905 -0.00005 -0.00911 -0.12410 D18 2.99509 -0.00003 -0.01163 -0.00004 -0.01167 2.98342 D19 3.06508 -0.00001 -0.00599 -0.00005 -0.00604 3.05904 D20 -0.10802 -0.00001 -0.00857 -0.00004 -0.00860 -0.11663 D21 0.15961 0.00003 0.01264 0.00007 0.01270 0.17231 D22 -2.94902 0.00004 0.01529 0.00006 0.01535 -2.93367 D23 -2.94902 0.00004 0.01530 0.00006 0.01535 -2.93367 D24 0.22553 0.00005 0.01795 0.00005 0.01800 0.24353 D25 -3.07077 0.00005 0.00572 -0.00001 0.00571 -3.06506 D26 0.05612 0.00002 0.00447 0.00002 0.00449 0.06060 D27 0.03709 0.00003 0.00296 0.00001 0.00298 0.04006 D28 -3.11922 0.00001 0.00172 0.00003 0.00175 -3.11746 D29 -3.07076 0.00005 0.00571 0.00000 0.00571 -3.06506 D30 0.05612 0.00002 0.00447 0.00002 0.00449 0.06060 D31 0.03709 0.00003 0.00296 0.00001 0.00298 0.04006 D32 -3.11922 0.00001 0.00172 0.00003 0.00175 -3.11746 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.041110 0.001800 NO RMS Displacement 0.010136 0.001200 NO Predicted change in Energy=-3.698205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833248 0.722200 0.068865 2 6 0 -0.670571 1.410428 0.109333 3 6 0 -0.670272 -1.410572 -0.109282 4 6 0 -1.833094 -0.722584 -0.068903 5 1 0 -2.783798 1.245797 0.125704 6 1 0 -0.670972 2.494940 0.187175 7 1 0 -0.670443 -2.495085 -0.187123 8 1 0 -2.783531 -1.246377 -0.125816 9 6 0 0.628596 -0.748521 0.001607 10 6 0 0.628442 0.748644 -0.001454 11 6 0 1.747104 -1.496396 0.140045 12 1 0 2.729029 -1.062319 0.296151 13 1 0 1.695807 -2.581016 0.113268 14 6 0 1.746807 1.496749 -0.139806 15 1 0 2.728833 1.062875 -0.295836 16 1 0 1.695284 2.581359 -0.113034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351707 0.000000 3 C 2.435768 2.829458 0.000000 4 C 1.451338 2.435768 1.351707 0.000000 5 H 1.086706 2.119693 3.402720 2.194592 0.000000 6 H 2.123085 1.087302 3.916748 3.430534 2.455233 7 H 3.430534 3.916748 1.087302 2.123085 4.307937 8 H 2.194592 3.402721 2.119693 1.086706 2.504834 9 C 2.868487 2.522003 1.462076 2.462836 3.954382 10 C 2.462836 1.462076 2.522003 2.868487 3.450610 11 C 4.212618 3.780968 2.431715 3.668823 5.296121 12 H 4.904135 4.207928 3.441062 4.589297 5.978939 13 H 4.833987 4.640192 2.649112 3.992505 5.891647 14 C 3.668823 2.431715 3.780968 4.212619 4.545311 15 H 4.589297 3.441062 4.207928 4.904135 5.531750 16 H 3.992504 2.649112 4.640192 4.833987 4.680052 6 7 8 9 10 6 H 0.000000 7 H 5.004043 0.000000 8 H 4.307937 2.455233 0.000000 9 C 3.499050 2.184858 3.450610 0.000000 10 C 2.184858 3.499050 3.954382 1.497168 0.000000 11 C 4.666913 2.636087 4.545311 1.352606 2.512296 12 H 4.921989 3.720589 5.531750 2.144072 2.789377 13 H 5.601110 2.386788 4.680053 2.123545 3.498437 14 C 2.636087 4.666913 5.296121 2.512296 1.352606 15 H 3.720589 4.921989 5.978939 2.789377 2.144072 16 H 2.386788 5.601110 5.891647 3.498437 2.123545 11 12 13 14 15 11 C 0.000000 12 H 1.084882 0.000000 13 H 1.086163 1.845924 0.000000 14 C 3.006199 2.775545 4.085929 0.000000 15 H 2.775545 2.206104 3.809521 1.084882 0.000000 16 H 4.085929 3.809521 5.167332 1.086163 1.845924 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.840363 0.722359 0.069231 2 6 0 -0.677614 1.410447 0.109986 3 6 0 -0.677614 -1.410447 -0.109986 4 6 0 -1.840364 -0.722359 -0.069231 5 1 0 -2.790857 1.246026 0.126359 6 1 0 -0.677900 2.494922 0.188348 7 1 0 -0.677900 -2.494922 -0.188348 8 1 0 -2.790857 -1.246026 -0.126359 9 6 0 0.621326 -0.748583 0.001171 10 6 0 0.621326 0.748583 -0.001170 11 6 0 1.739763 -1.496640 0.139206 12 1 0 2.721739 -1.062739 0.295483 13 1 0 1.688352 -2.581241 0.111909 14 6 0 1.739763 1.496639 -0.139206 15 1 0 2.721739 1.062739 -0.295483 16 1 0 1.688353 2.581241 -0.111911 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1579629 2.3764738 1.3646290 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9948768870 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= 136 RedAO= T EigKep= 5.07D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000000 Ang= 0.00 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=44760352. 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) = -309.606022033 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0100 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 -0.000000860 0.000012788 0.000000625 2 6 0.000003678 -0.000011298 0.000008810 3 6 0.000003716 0.000011322 -0.000008736 4 6 -0.000000854 -0.000012764 -0.000000620 5 1 -0.000000913 -0.000000522 -0.000001497 6 1 0.000002242 -0.000000781 0.000000625 7 1 0.000002238 0.000000779 -0.000000633 8 1 -0.000000912 0.000000514 0.000001484 9 6 0.000001580 -0.000000383 0.000000979 10 6 0.000001620 0.000000336 -0.000001070 11 6 -0.000002353 -0.000024423 0.000013084 12 1 -0.000005460 -0.000010865 0.000018523 13 1 0.000002064 0.000005834 -0.000007428 14 6 -0.000002388 0.000024454 -0.000013092 15 1 -0.000005467 0.000010850 -0.000018504 16 1 0.000002069 -0.000005841 0.000007451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024454 RMS 0.000008550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047104 RMS 0.000013513 Search for a local minimum. Step number 12 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.31D-06 DEPred=-3.70D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 5.4802D-01 1.2701D-01 Trust test= 8.94D-01 RLast= 4.23D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.01457 0.01607 0.01846 0.01899 Eigenvalues --- 0.01987 0.02054 0.02179 0.02421 0.02594 Eigenvalues --- 0.02837 0.02837 0.02938 0.11369 0.12679 Eigenvalues --- 0.15987 0.15999 0.16000 0.16000 0.16025 Eigenvalues --- 0.16685 0.22000 0.24311 0.24448 0.24987 Eigenvalues --- 0.29936 0.32424 0.34019 0.34774 0.34812 Eigenvalues --- 0.34964 0.34977 0.35396 0.36005 0.36050 Eigenvalues --- 0.36096 0.37375 0.39554 0.52809 0.53101 Eigenvalues --- 0.56099 0.56439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.84283512D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39528 -0.77414 0.30471 0.07008 0.00407 Iteration 1 RMS(Cart)= 0.00271456 RMS(Int)= 0.00001578 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55436 0.00000 0.00004 0.00000 0.00003 2.55439 R2 2.74263 0.00000 0.00004 0.00001 0.00003 2.74266 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R5 2.76292 0.00000 -0.00003 -0.00001 -0.00002 2.76290 R6 2.55436 0.00000 0.00004 0.00000 0.00003 2.55439 R7 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R8 2.76292 0.00000 -0.00003 -0.00001 -0.00002 2.76290 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.82924 0.00003 -0.00013 -0.00003 -0.00015 2.82909 R11 2.55605 0.00001 -0.00002 0.00001 0.00000 2.55605 R12 2.55605 0.00001 -0.00002 0.00001 0.00000 2.55605 R13 2.05013 -0.00001 0.00002 -0.00001 0.00001 2.05014 R14 2.05255 -0.00001 0.00001 -0.00001 0.00000 2.05255 R15 2.05013 -0.00001 0.00002 -0.00001 0.00001 2.05014 R16 2.05255 -0.00001 0.00001 -0.00001 0.00000 2.05255 A1 2.10552 0.00000 0.00001 0.00000 0.00002 2.10554 A2 2.10075 0.00000 0.00001 0.00000 0.00000 2.10076 A3 2.07682 0.00000 -0.00002 0.00000 -0.00003 2.07679 A4 2.10560 0.00000 0.00006 0.00001 0.00006 2.10566 A5 2.13116 0.00001 -0.00022 -0.00001 -0.00019 2.13097 A6 2.04567 -0.00001 0.00012 0.00000 0.00011 2.04577 A7 2.10560 0.00000 0.00006 0.00001 0.00006 2.10566 A8 2.13116 0.00001 -0.00023 -0.00001 -0.00019 2.13097 A9 2.04567 -0.00001 0.00012 0.00000 0.00011 2.04577 A10 2.10552 0.00000 0.00001 0.00000 0.00002 2.10554 A11 2.07682 0.00000 -0.00002 0.00000 -0.00003 2.07679 A12 2.10075 0.00000 0.00001 0.00000 0.00000 2.10076 A13 2.04044 -0.00001 -0.00014 0.00000 -0.00007 2.04037 A14 2.08520 -0.00004 0.00026 0.00001 0.00024 2.08544 A15 2.15701 0.00005 -0.00016 -0.00001 -0.00020 2.15681 A16 2.04044 -0.00001 -0.00014 0.00000 -0.00007 2.04037 A17 2.08520 -0.00004 0.00027 0.00001 0.00024 2.08544 A18 2.15701 0.00005 -0.00016 -0.00001 -0.00020 2.15681 A19 2.14355 0.00001 -0.00016 -0.00003 -0.00019 2.14336 A20 2.10662 0.00000 0.00011 -0.00003 0.00008 2.10670 A21 2.03291 -0.00001 0.00004 0.00007 0.00011 2.03302 A22 2.14355 0.00001 -0.00016 -0.00003 -0.00019 2.14336 A23 2.10662 0.00000 0.00011 -0.00003 0.00008 2.10670 A24 2.03291 -0.00001 0.00004 0.00007 0.00011 2.03302 D1 3.11438 -0.00001 -0.00054 0.00001 -0.00053 3.11384 D2 0.01573 0.00000 0.00028 0.00003 0.00031 0.01605 D3 -0.01272 0.00000 -0.00025 0.00001 -0.00025 -0.01297 D4 -3.11137 0.00000 0.00057 0.00002 0.00060 -3.11077 D5 0.04313 0.00000 0.00084 0.00000 0.00084 0.04397 D6 -3.11276 0.00000 0.00056 0.00001 0.00056 -3.11220 D7 -3.11276 0.00000 0.00056 0.00001 0.00056 -3.11220 D8 0.01453 0.00000 0.00027 0.00001 0.00028 0.01482 D9 -0.12410 -0.00001 -0.00236 -0.00009 -0.00245 -0.12655 D10 2.98342 -0.00001 -0.00308 -0.00004 -0.00312 2.98030 D11 3.05904 0.00000 -0.00156 -0.00007 -0.00163 3.05741 D12 -0.11663 -0.00001 -0.00228 -0.00002 -0.00230 -0.11893 D13 3.11438 -0.00001 -0.00054 0.00001 -0.00053 3.11384 D14 -0.01272 0.00000 -0.00025 0.00000 -0.00025 -0.01297 D15 0.01573 0.00000 0.00028 0.00003 0.00031 0.01605 D16 -3.11136 0.00000 0.00057 0.00002 0.00060 -3.11077 D17 -0.12410 -0.00001 -0.00236 -0.00009 -0.00245 -0.12655 D18 2.98342 -0.00001 -0.00308 -0.00004 -0.00312 2.98030 D19 3.05904 0.00000 -0.00156 -0.00007 -0.00163 3.05741 D20 -0.11663 -0.00001 -0.00228 -0.00002 -0.00230 -0.11892 D21 0.17231 0.00001 0.00331 0.00011 0.00342 0.17573 D22 -2.93367 0.00002 0.00405 0.00006 0.00410 -2.92956 D23 -2.93367 0.00002 0.00405 0.00006 0.00410 -2.92956 D24 0.24353 0.00002 0.00479 0.00001 0.00479 0.24833 D25 -3.06506 0.00002 0.00155 -0.00004 0.00151 -3.06355 D26 0.06060 0.00001 0.00119 0.00002 0.00121 0.06181 D27 0.04006 0.00001 0.00078 0.00001 0.00080 0.04086 D28 -3.11746 0.00000 0.00042 0.00007 0.00050 -3.11697 D29 -3.06506 0.00002 0.00155 -0.00004 0.00151 -3.06355 D30 0.06060 0.00001 0.00119 0.00002 0.00121 0.06181 D31 0.04006 0.00001 0.00078 0.00001 0.00080 0.04086 D32 -3.11746 0.00000 0.00042 0.00007 0.00050 -3.11697 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010957 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-4.411530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833065 0.722078 0.070221 2 6 0 -0.670397 1.410305 0.111494 3 6 0 -0.670098 -1.410450 -0.111442 4 6 0 -1.832910 -0.722462 -0.070259 5 1 0 -2.783628 1.245529 0.128174 6 1 0 -0.670770 2.494707 0.190872 7 1 0 -0.670241 -2.494851 -0.190821 8 1 0 -2.783362 -1.246108 -0.128285 9 6 0 0.628609 -0.748482 0.001639 10 6 0 0.628455 0.748605 -0.001486 11 6 0 1.746931 -1.496122 0.142807 12 1 0 2.728205 -1.061669 0.301949 13 1 0 1.696063 -2.580751 0.115533 14 6 0 1.746633 1.496475 -0.142569 15 1 0 2.728010 1.062224 -0.301634 16 1 0 1.695540 2.581094 -0.115299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351723 0.000000 3 C 2.435809 2.829551 0.000000 4 C 1.451354 2.435809 1.351723 0.000000 5 H 1.086707 2.119711 3.402741 2.194590 0.000000 6 H 2.123135 1.087303 3.916841 3.430588 2.455310 7 H 3.430588 3.916841 1.087303 2.123135 4.307970 8 H 2.194590 3.402741 2.119711 1.086707 2.504801 9 C 2.868290 2.521874 1.462064 2.462707 3.954169 10 C 2.462707 1.462063 2.521874 2.868290 3.450516 11 C 4.212130 3.780446 2.431874 3.668680 5.295548 12 H 4.903125 4.206831 3.441076 4.588832 5.977764 13 H 4.833784 4.639901 2.649499 3.992670 5.891368 14 C 3.668679 2.431874 3.780446 4.212130 4.545278 15 H 4.588832 3.441076 4.206831 4.903125 5.531409 16 H 3.992670 2.649498 4.639901 4.833784 4.680381 6 7 8 9 10 6 H 0.000000 7 H 5.004136 0.000000 8 H 4.307970 2.455310 0.000000 9 C 3.498924 2.184916 3.450516 0.000000 10 C 2.184916 3.498924 3.954169 1.497090 0.000000 11 C 4.666294 2.636567 4.545278 1.352604 2.512092 12 H 4.920689 3.721058 5.531410 2.143963 2.788927 13 H 5.600700 2.387599 4.680381 2.123591 3.498298 14 C 2.636567 4.666294 5.295548 2.512092 1.352604 15 H 3.721058 4.920688 5.977764 2.788927 2.143963 16 H 2.387599 5.600700 5.891368 3.498298 2.123591 11 12 13 14 15 11 C 0.000000 12 H 1.084885 0.000000 13 H 1.086164 1.845990 0.000000 14 C 3.006173 2.775820 4.085700 0.000000 15 H 2.775820 2.207993 3.809227 1.084885 0.000000 16 H 4.085700 3.809227 5.167003 1.086164 1.845990 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.840215 0.722235 0.070591 2 6 0 -0.677476 1.410323 0.112154 3 6 0 -0.677476 -1.410323 -0.112154 4 6 0 -1.840215 -0.722235 -0.070591 5 1 0 -2.790723 1.245756 0.128835 6 1 0 -0.677734 2.494686 0.192059 7 1 0 -0.677733 -2.494686 -0.192059 8 1 0 -2.790723 -1.245756 -0.128835 9 6 0 0.621304 -0.748544 0.001199 10 6 0 0.621304 0.748544 -0.001199 11 6 0 1.739554 -1.496368 0.141960 12 1 0 2.720880 -1.062093 0.301275 13 1 0 1.688574 -2.580978 0.114161 14 6 0 1.739554 1.496368 -0.141960 15 1 0 2.720879 1.062093 -0.301275 16 1 0 1.688574 2.580978 -0.114162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1578850 2.3764592 1.3649548 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0008728136 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= 136 RedAO= T EigKep= 5.08D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. 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) = -309.606022461 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0100 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 -0.000000692 0.000007464 0.000000582 2 6 0.000003304 -0.000006948 0.000004590 3 6 0.000003356 0.000006959 -0.000004538 4 6 -0.000000681 -0.000007448 -0.000000579 5 1 -0.000000463 -0.000000271 -0.000000777 6 1 0.000001273 -0.000000603 0.000000205 7 1 0.000001270 0.000000605 -0.000000211 8 1 -0.000000458 0.000000270 0.000000767 9 6 0.000001120 -0.000004034 -0.000001045 10 6 0.000001097 0.000003952 0.000001000 11 6 -0.000002495 -0.000015452 0.000007914 12 1 -0.000002964 -0.000007518 0.000012038 13 1 0.000000863 0.000002980 -0.000004332 14 6 -0.000002444 0.000015503 -0.000007923 15 1 -0.000002953 0.000007509 -0.000012030 16 1 0.000000868 -0.000002967 0.000004340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015503 RMS 0.000005418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033526 RMS 0.000009401 Search for a local minimum. Step number 13 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.28D-07 DEPred=-4.41D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.13D-02 DXMaxT set to 3.26D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.01457 0.01608 0.01846 0.01909 Eigenvalues --- 0.01987 0.02054 0.02179 0.02421 0.02596 Eigenvalues --- 0.02837 0.02837 0.02942 0.11298 0.12812 Eigenvalues --- 0.15986 0.15999 0.16000 0.16000 0.16024 Eigenvalues --- 0.16710 0.22000 0.24306 0.24582 0.24987 Eigenvalues --- 0.30236 0.32222 0.34018 0.34745 0.34812 Eigenvalues --- 0.34964 0.34977 0.35405 0.36005 0.36050 Eigenvalues --- 0.36260 0.37053 0.40222 0.52934 0.53100 Eigenvalues --- 0.56060 0.56439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.57530267D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73929 -0.44574 -0.35686 0.05817 0.00515 Iteration 1 RMS(Cart)= 0.00421768 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55439 0.00000 0.00004 0.00000 0.00005 2.55444 R2 2.74266 0.00000 0.00005 -0.00001 0.00004 2.74270 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R5 2.76290 0.00000 -0.00003 -0.00001 -0.00004 2.76286 R6 2.55439 0.00000 0.00004 0.00000 0.00005 2.55444 R7 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R8 2.76290 0.00000 -0.00003 -0.00001 -0.00004 2.76286 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.82909 0.00002 -0.00021 0.00001 -0.00020 2.82889 R11 2.55605 0.00001 -0.00001 0.00000 -0.00001 2.55604 R12 2.55605 0.00001 -0.00001 0.00000 -0.00001 2.55604 R13 2.05014 0.00000 0.00001 0.00000 0.00001 2.05015 R14 2.05255 0.00000 0.00001 0.00000 0.00001 2.05256 R15 2.05014 0.00000 0.00001 0.00000 0.00001 2.05015 R16 2.05255 0.00000 0.00001 0.00000 0.00001 2.05256 A1 2.10554 0.00000 0.00002 0.00000 0.00003 2.10557 A2 2.10076 0.00000 0.00001 -0.00001 0.00000 2.10076 A3 2.07679 0.00000 -0.00004 0.00000 -0.00004 2.07676 A4 2.10566 0.00000 0.00009 -0.00001 0.00008 2.10574 A5 2.13097 0.00001 -0.00029 0.00000 -0.00029 2.13067 A6 2.04577 -0.00001 0.00015 0.00001 0.00016 2.04594 A7 2.10566 0.00000 0.00009 -0.00001 0.00008 2.10574 A8 2.13097 0.00001 -0.00029 0.00000 -0.00029 2.13067 A9 2.04577 -0.00001 0.00015 0.00001 0.00016 2.04594 A10 2.10554 0.00000 0.00002 0.00000 0.00003 2.10557 A11 2.07679 0.00000 -0.00004 0.00000 -0.00004 2.07676 A12 2.10076 0.00000 0.00001 -0.00001 0.00000 2.10076 A13 2.04037 -0.00001 -0.00012 0.00000 -0.00012 2.04026 A14 2.08544 -0.00003 0.00035 0.00000 0.00035 2.08579 A15 2.15681 0.00003 -0.00027 0.00000 -0.00027 2.15654 A16 2.04037 -0.00001 -0.00012 0.00000 -0.00012 2.04026 A17 2.08544 -0.00003 0.00035 0.00000 0.00035 2.08579 A18 2.15681 0.00003 -0.00027 0.00000 -0.00027 2.15654 A19 2.14336 0.00001 -0.00026 -0.00001 -0.00027 2.14309 A20 2.10670 0.00000 0.00010 0.00000 0.00010 2.10680 A21 2.03302 0.00000 0.00015 0.00001 0.00016 2.03318 A22 2.14336 0.00001 -0.00026 -0.00001 -0.00027 2.14309 A23 2.10670 0.00000 0.00010 0.00000 0.00010 2.10680 A24 2.03302 0.00000 0.00015 0.00001 0.00016 2.03318 D1 3.11384 0.00000 -0.00084 0.00000 -0.00084 3.11301 D2 0.01605 0.00000 0.00047 0.00000 0.00047 0.01652 D3 -0.01297 0.00000 -0.00039 0.00000 -0.00039 -0.01336 D4 -3.11077 0.00000 0.00092 0.00000 0.00092 -3.10985 D5 0.04397 0.00000 0.00132 0.00000 0.00132 0.04529 D6 -3.11220 0.00000 0.00088 0.00000 0.00088 -3.11132 D7 -3.11220 0.00000 0.00088 0.00000 0.00088 -3.11132 D8 0.01482 0.00000 0.00044 0.00000 0.00044 0.01526 D9 -0.12655 -0.00001 -0.00378 0.00001 -0.00378 -0.13033 D10 2.98030 -0.00001 -0.00485 0.00000 -0.00485 2.97545 D11 3.05741 0.00000 -0.00251 0.00000 -0.00251 3.05490 D12 -0.11893 0.00000 -0.00358 -0.00001 -0.00359 -0.12251 D13 3.11384 0.00000 -0.00084 0.00000 -0.00083 3.11301 D14 -0.01297 0.00000 -0.00039 0.00000 -0.00039 -0.01336 D15 0.01605 0.00000 0.00047 0.00000 0.00047 0.01652 D16 -3.11077 0.00000 0.00092 0.00000 0.00092 -3.10985 D17 -0.12655 -0.00001 -0.00378 0.00001 -0.00378 -0.13033 D18 2.98030 -0.00001 -0.00485 0.00000 -0.00485 2.97545 D19 3.05741 0.00000 -0.00251 0.00000 -0.00251 3.05490 D20 -0.11892 0.00000 -0.00358 -0.00001 -0.00359 -0.12251 D21 0.17573 0.00001 0.00528 -0.00001 0.00527 0.18100 D22 -2.92956 0.00001 0.00638 0.00000 0.00638 -2.92318 D23 -2.92956 0.00001 0.00638 0.00000 0.00638 -2.92318 D24 0.24833 0.00001 0.00747 0.00001 0.00749 0.25581 D25 -3.06355 0.00001 0.00237 0.00000 0.00238 -3.06117 D26 0.06181 0.00001 0.00187 0.00000 0.00188 0.06369 D27 0.04086 0.00001 0.00124 -0.00001 0.00123 0.04209 D28 -3.11697 0.00000 0.00074 -0.00001 0.00073 -3.11624 D29 -3.06355 0.00001 0.00237 0.00000 0.00238 -3.06117 D30 0.06181 0.00001 0.00187 0.00000 0.00188 0.06369 D31 0.04086 0.00001 0.00124 -0.00001 0.00123 0.04209 D32 -3.11697 0.00000 0.00074 -0.00001 0.00073 -3.11624 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.017051 0.001800 NO RMS Displacement 0.004218 0.001200 NO Predicted change in Energy=-2.711551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832760 0.721881 0.072328 2 6 0 -0.670106 1.410105 0.114848 3 6 0 -0.669806 -1.410249 -0.114797 4 6 0 -1.832606 -0.722265 -0.072366 5 1 0 -2.783342 1.245107 0.132013 6 1 0 -0.670438 2.494330 0.196610 7 1 0 -0.669909 -2.494474 -0.196558 8 1 0 -2.783075 -1.245687 -0.132125 9 6 0 0.628652 -0.748428 0.001678 10 6 0 0.628498 0.748552 -0.001526 11 6 0 1.746642 -1.495744 0.147095 12 1 0 2.726912 -1.060768 0.310972 13 1 0 1.696386 -2.580385 0.119066 14 6 0 1.746345 1.496097 -0.146857 15 1 0 2.726717 1.061324 -0.310657 16 1 0 1.695863 2.580729 -0.118831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.435869 2.829688 0.000000 4 C 1.451376 2.435869 1.351749 0.000000 5 H 1.086708 2.119738 3.402773 2.194589 0.000000 6 H 2.123208 1.087304 3.916977 3.430665 2.455421 7 H 3.430665 3.916977 1.087304 2.123208 4.308019 8 H 2.194589 3.402773 2.119738 1.086708 2.504759 9 C 2.867987 2.521675 1.462042 2.462511 3.953843 10 C 2.462511 1.462042 2.521675 2.867987 3.450370 11 C 4.211362 3.779638 2.432102 3.668440 5.294643 12 H 4.901571 4.205164 3.441091 4.588108 5.975951 13 H 4.833427 4.639430 2.650052 3.992873 5.890884 14 C 3.668440 2.432102 3.779638 4.211362 4.545199 15 H 4.588108 3.441091 4.205164 4.901571 5.530867 16 H 3.992873 2.650052 4.639430 4.833427 4.680821 6 7 8 9 10 6 H 0.000000 7 H 5.004273 0.000000 8 H 4.308019 2.455421 0.000000 9 C 3.498731 2.185003 3.450370 0.000000 10 C 2.185003 3.498731 3.953843 1.496983 0.000000 11 C 4.665342 2.637287 4.545199 1.352600 2.511811 12 H 4.918718 3.721760 5.530867 2.143808 2.788303 13 H 5.600054 2.388797 4.680821 2.123653 3.498106 14 C 2.637287 4.665342 5.294643 2.511811 1.352600 15 H 3.721760 4.918718 5.975951 2.788303 2.143808 16 H 2.388797 5.600054 5.890884 3.498106 2.123653 11 12 13 14 15 11 C 0.000000 12 H 1.084891 0.000000 13 H 1.086167 1.846090 0.000000 14 C 3.006247 2.776451 4.085453 0.000000 15 H 2.776451 2.211265 3.808975 1.084891 0.000000 16 H 4.085453 3.808975 5.166594 1.086167 1.846090 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.839974 0.722037 0.072705 2 6 0 -0.677247 1.410120 0.115522 3 6 0 -0.677247 -1.410120 -0.115522 4 6 0 -1.839974 -0.722037 -0.072705 5 1 0 -2.790499 1.245331 0.132687 6 1 0 -0.677465 2.494304 0.197822 7 1 0 -0.677464 -2.494304 -0.197822 8 1 0 -2.790499 -1.245331 -0.132687 9 6 0 0.621285 -0.748491 0.001230 10 6 0 0.621285 0.748491 -0.001230 11 6 0 1.739203 -1.495993 0.146233 12 1 0 2.719524 -1.061200 0.310288 13 1 0 1.688834 -2.580616 0.117668 14 6 0 1.739203 1.495993 -0.146234 15 1 0 2.719524 1.061200 -0.310288 16 1 0 1.688834 2.580616 -0.117668 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576574 2.3764643 1.3654637 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0095845628 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= 136 RedAO= T EigKep= 5.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. 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) = -309.606022716 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0100 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 0.000000135 -0.000000482 -0.000000159 2 6 0.000000178 0.000000823 -0.000000133 3 6 0.000000181 -0.000000820 0.000000131 4 6 0.000000134 0.000000480 0.000000156 5 1 -0.000000030 -0.000000117 -0.000000052 6 1 -0.000000123 -0.000000133 -0.000000223 7 1 -0.000000126 0.000000136 0.000000225 8 1 -0.000000032 0.000000116 0.000000054 9 6 -0.000000638 -0.000000335 0.000000138 10 6 -0.000000651 0.000000323 -0.000000136 11 6 0.000000470 0.000000406 0.000000040 12 1 0.000000220 0.000000699 -0.000000274 13 1 -0.000000208 -0.000000404 0.000000251 14 6 0.000000477 -0.000000401 -0.000000042 15 1 0.000000223 -0.000000699 0.000000275 16 1 -0.000000209 0.000000408 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000823 RMS 0.000000348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001585 RMS 0.000000433 Search for a local minimum. Step number 14 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.55D-07 DEPred=-2.71D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.76D-02 DXMaxT set to 3.26D-01 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.01457 0.01611 0.01847 0.01917 Eigenvalues --- 0.01987 0.02054 0.02179 0.02421 0.02600 Eigenvalues --- 0.02837 0.02837 0.02948 0.11152 0.13019 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16024 Eigenvalues --- 0.16735 0.22000 0.24298 0.24622 0.24986 Eigenvalues --- 0.30386 0.32060 0.34017 0.34719 0.34812 Eigenvalues --- 0.34964 0.34978 0.35374 0.36005 0.36050 Eigenvalues --- 0.36322 0.36817 0.40320 0.53019 0.53099 Eigenvalues --- 0.56079 0.56440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.34571671D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.05893 -0.08614 -0.01467 0.04725 -0.00538 Iteration 1 RMS(Cart)= 0.00014833 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 2.55444 0.00000 0.00000 0.00000 0.00000 2.55443 R2 2.74270 0.00000 0.00000 0.00000 0.00000 2.74270 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R5 2.76286 0.00000 0.00000 0.00000 0.00000 2.76286 R6 2.55444 0.00000 0.00000 0.00000 0.00000 2.55443 R7 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R8 2.76286 0.00000 0.00000 0.00000 0.00000 2.76286 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.82889 0.00000 0.00001 0.00000 0.00001 2.82890 R11 2.55604 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.55604 0.00000 0.00000 0.00000 0.00000 2.55605 R13 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R14 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R15 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R16 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 A1 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A2 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A3 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 A4 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A5 2.13067 0.00000 0.00001 0.00000 0.00001 2.13068 A6 2.04594 0.00000 0.00000 0.00000 0.00000 2.04593 A7 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A8 2.13067 0.00000 0.00001 0.00000 0.00001 2.13068 A9 2.04594 0.00000 0.00000 0.00000 0.00000 2.04593 A10 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A11 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 A12 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A13 2.04026 0.00000 0.00000 0.00000 0.00001 2.04026 A14 2.08579 0.00000 -0.00001 0.00000 -0.00001 2.08578 A15 2.15654 0.00000 0.00001 0.00000 0.00001 2.15654 A16 2.04026 0.00000 0.00000 0.00000 0.00001 2.04026 A17 2.08579 0.00000 -0.00001 0.00000 -0.00001 2.08578 A18 2.15654 0.00000 0.00001 0.00000 0.00001 2.15654 A19 2.14309 0.00000 0.00001 0.00000 0.00001 2.14309 A20 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A21 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 A22 2.14309 0.00000 0.00001 0.00000 0.00001 2.14309 A23 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A24 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 D1 3.11301 0.00000 0.00003 0.00000 0.00003 3.11304 D2 0.01652 0.00000 -0.00002 0.00000 -0.00002 0.01650 D3 -0.01336 0.00000 0.00001 0.00000 0.00001 -0.01335 D4 -3.10985 0.00000 -0.00003 0.00000 -0.00003 -3.10988 D5 0.04529 0.00000 -0.00005 0.00000 -0.00005 0.04525 D6 -3.11132 0.00000 -0.00003 0.00000 -0.00003 -3.11135 D7 -3.11132 0.00000 -0.00003 0.00000 -0.00003 -3.11135 D8 0.01526 0.00000 -0.00002 0.00000 -0.00001 0.01525 D9 -0.13033 0.00000 0.00013 0.00000 0.00013 -0.13020 D10 2.97545 0.00000 0.00017 0.00000 0.00017 2.97562 D11 3.05490 0.00000 0.00009 0.00000 0.00009 3.05498 D12 -0.12251 0.00000 0.00013 0.00000 0.00013 -0.12238 D13 3.11301 0.00000 0.00003 0.00000 0.00003 3.11304 D14 -0.01336 0.00000 0.00001 0.00000 0.00001 -0.01335 D15 0.01652 0.00000 -0.00002 0.00000 -0.00002 0.01650 D16 -3.10985 0.00000 -0.00003 0.00000 -0.00003 -3.10988 D17 -0.13033 0.00000 0.00013 0.00000 0.00013 -0.13020 D18 2.97545 0.00000 0.00017 0.00000 0.00017 2.97562 D19 3.05490 0.00000 0.00009 0.00000 0.00009 3.05498 D20 -0.12251 0.00000 0.00013 0.00000 0.00013 -0.12238 D21 0.18100 0.00000 -0.00019 0.00000 -0.00018 0.18082 D22 -2.92318 0.00000 -0.00023 0.00000 -0.00022 -2.92341 D23 -2.92318 0.00000 -0.00023 0.00000 -0.00022 -2.92341 D24 0.25581 0.00000 -0.00026 0.00000 -0.00026 0.25555 D25 -3.06117 0.00000 -0.00008 0.00000 -0.00009 -3.06126 D26 0.06369 0.00000 -0.00007 0.00000 -0.00007 0.06362 D27 0.04209 0.00000 -0.00004 0.00000 -0.00004 0.04204 D28 -3.11624 0.00000 -0.00003 0.00000 -0.00002 -3.11626 D29 -3.06117 0.00000 -0.00008 0.00000 -0.00009 -3.06126 D30 0.06369 0.00000 -0.00007 0.00000 -0.00007 0.06362 D31 0.04209 0.00000 -0.00004 0.00000 -0.00004 0.04204 D32 -3.11624 0.00000 -0.00003 0.00000 -0.00002 -3.11626 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.421798D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4514 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,10) 1.462 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3517 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(3,9) 1.462 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,10) 1.497 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3526 -DE/DX = 0.0 ! ! R12 R(10,14) 1.3526 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0849 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0862 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6401 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3649 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.9894 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6503 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0785 -DE/DX = 0.0 ! ! A6 A(6,2,10) 117.2234 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.6503 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.0785 -DE/DX = 0.0 ! ! A9 A(7,3,9) 117.2234 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6401 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.9894 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3649 -DE/DX = 0.0 ! ! A13 A(3,9,10) 116.8981 -DE/DX = 0.0 ! ! A14 A(3,9,11) 119.5072 -DE/DX = 0.0 ! ! A15 A(10,9,11) 123.5605 -DE/DX = 0.0 ! ! A16 A(2,10,9) 116.8981 -DE/DX = 0.0 ! ! A17 A(2,10,14) 119.5072 -DE/DX = 0.0 ! ! A18 A(9,10,14) 123.5605 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.7899 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.711 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4926 -DE/DX = 0.0 ! ! A22 A(10,14,15) 122.7899 -DE/DX = 0.0 ! ! A23 A(10,14,16) 120.711 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4926 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 178.3622 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.9464 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.7656 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -178.1814 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 2.5951 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -178.2653 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -178.2653 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.8743 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -7.4673 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) 170.4806 -DE/DX = 0.0 ! ! D11 D(6,2,10,9) 175.0327 -DE/DX = 0.0 ! ! D12 D(6,2,10,14) -7.0194 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 178.3622 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.7656 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.9464 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -178.1814 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -7.4673 -DE/DX = 0.0 ! ! D18 D(4,3,9,11) 170.4806 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) 175.0327 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -7.0194 -DE/DX = 0.0 ! ! D21 D(3,9,10,2) 10.3706 -DE/DX = 0.0 ! ! D22 D(3,9,10,14) -167.4862 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) -167.4862 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) 14.6571 -DE/DX = 0.0 ! ! D25 D(3,9,11,12) -175.3923 -DE/DX = 0.0 ! ! D26 D(3,9,11,13) 3.649 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 2.4115 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -178.5472 -DE/DX = 0.0 ! ! D29 D(2,10,14,15) -175.3923 -DE/DX = 0.0 ! ! D30 D(2,10,14,16) 3.649 -DE/DX = 0.0 ! ! D31 D(9,10,14,15) 2.4115 -DE/DX = 0.0 ! ! D32 D(9,10,14,16) -178.5472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832760 0.721881 0.072328 2 6 0 -0.670106 1.410105 0.114848 3 6 0 -0.669806 -1.410249 -0.114797 4 6 0 -1.832606 -0.722265 -0.072366 5 1 0 -2.783342 1.245107 0.132013 6 1 0 -0.670438 2.494330 0.196610 7 1 0 -0.669909 -2.494474 -0.196558 8 1 0 -2.783075 -1.245687 -0.132125 9 6 0 0.628652 -0.748428 0.001678 10 6 0 0.628498 0.748552 -0.001526 11 6 0 1.746642 -1.495744 0.147095 12 1 0 2.726912 -1.060768 0.310972 13 1 0 1.696386 -2.580385 0.119066 14 6 0 1.746345 1.496097 -0.146857 15 1 0 2.726717 1.061324 -0.310657 16 1 0 1.695863 2.580729 -0.118831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.435869 2.829688 0.000000 4 C 1.451376 2.435869 1.351749 0.000000 5 H 1.086708 2.119738 3.402773 2.194589 0.000000 6 H 2.123208 1.087304 3.916977 3.430665 2.455421 7 H 3.430665 3.916977 1.087304 2.123208 4.308019 8 H 2.194589 3.402773 2.119738 1.086708 2.504759 9 C 2.867987 2.521675 1.462042 2.462511 3.953843 10 C 2.462511 1.462042 2.521675 2.867987 3.450370 11 C 4.211362 3.779638 2.432102 3.668440 5.294643 12 H 4.901571 4.205164 3.441091 4.588108 5.975951 13 H 4.833427 4.639430 2.650052 3.992873 5.890884 14 C 3.668440 2.432102 3.779638 4.211362 4.545199 15 H 4.588108 3.441091 4.205164 4.901571 5.530867 16 H 3.992873 2.650052 4.639430 4.833427 4.680821 6 7 8 9 10 6 H 0.000000 7 H 5.004273 0.000000 8 H 4.308019 2.455421 0.000000 9 C 3.498731 2.185003 3.450370 0.000000 10 C 2.185003 3.498731 3.953843 1.496983 0.000000 11 C 4.665342 2.637287 4.545199 1.352600 2.511811 12 H 4.918718 3.721760 5.530867 2.143808 2.788303 13 H 5.600054 2.388797 4.680821 2.123653 3.498106 14 C 2.637287 4.665342 5.294643 2.511811 1.352600 15 H 3.721760 4.918718 5.975951 2.788303 2.143808 16 H 2.388797 5.600054 5.890884 3.498106 2.123653 11 12 13 14 15 11 C 0.000000 12 H 1.084891 0.000000 13 H 1.086167 1.846090 0.000000 14 C 3.006247 2.776451 4.085453 0.000000 15 H 2.776451 2.211265 3.808975 1.084891 0.000000 16 H 4.085453 3.808975 5.166594 1.086167 1.846090 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.839974 0.722037 0.072705 2 6 0 -0.677247 1.410120 0.115522 3 6 0 -0.677247 -1.410120 -0.115522 4 6 0 -1.839974 -0.722037 -0.072705 5 1 0 -2.790499 1.245331 0.132687 6 1 0 -0.677465 2.494304 0.197822 7 1 0 -0.677464 -2.494304 -0.197822 8 1 0 -2.790499 -1.245331 -0.132687 9 6 0 0.621285 -0.748491 0.001230 10 6 0 0.621285 0.748491 -0.001230 11 6 0 1.739203 -1.495993 0.146233 12 1 0 2.719524 -1.061200 0.310288 13 1 0 1.688834 -2.580616 0.117668 14 6 0 1.739203 1.495993 -0.146234 15 1 0 2.719524 1.061200 -0.310288 16 1 0 1.688834 2.580616 -0.117668 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576574 2.3764643 1.3654637 ********************************************************************** 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) (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) (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 -- -10.20232 -10.20205 -10.19015 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58685 -0.56053 Alpha occ. eigenvalues -- -0.49825 -0.47821 -0.46420 -0.42154 -0.41539 Alpha occ. eigenvalues -- -0.40491 -0.38451 -0.36982 -0.34686 -0.32999 Alpha occ. eigenvalues -- -0.28294 -0.27841 -0.18928 Alpha virt. eigenvalues -- -0.06652 0.02875 0.04565 0.10041 0.11524 Alpha virt. eigenvalues -- 0.12201 0.15882 0.16990 0.17010 0.18279 Alpha virt. eigenvalues -- 0.20000 0.20750 0.24473 0.29509 0.32649 Alpha virt. eigenvalues -- 0.33067 0.35575 0.41001 0.48596 0.48680 Alpha virt. eigenvalues -- 0.50157 0.51367 0.52513 0.56318 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58596 0.60646 0.62900 0.63483 Alpha virt. eigenvalues -- 0.63938 0.65996 0.67029 0.68148 0.68815 Alpha virt. eigenvalues -- 0.71237 0.81264 0.82448 0.82680 0.83666 Alpha virt. eigenvalues -- 0.85093 0.86720 0.90530 0.93199 0.94546 Alpha virt. eigenvalues -- 0.94724 0.96992 0.98514 1.04309 1.05687 Alpha virt. eigenvalues -- 1.08978 1.12074 1.14657 1.19172 1.22694 Alpha virt. eigenvalues -- 1.27809 1.31050 1.32728 1.38453 1.40474 Alpha virt. eigenvalues -- 1.46543 1.48527 1.50973 1.53308 1.54298 Alpha virt. eigenvalues -- 1.65508 1.70606 1.72451 1.73079 1.84901 Alpha virt. eigenvalues -- 1.85119 1.89033 1.92036 1.96842 1.97360 Alpha virt. eigenvalues -- 1.98482 2.05710 2.08070 2.13876 2.17084 Alpha virt. eigenvalues -- 2.19987 2.21003 2.27052 2.29758 2.32012 Alpha virt. eigenvalues -- 2.34844 2.36824 2.37847 2.49795 2.55852 Alpha virt. eigenvalues -- 2.60581 2.61768 2.66904 2.70811 2.78747 Alpha virt. eigenvalues -- 2.82600 2.83512 2.94711 3.16718 3.36302 Alpha virt. eigenvalues -- 4.06313 4.09945 4.13073 4.15889 4.17715 Alpha virt. eigenvalues -- 4.36572 4.40639 4.70473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908652 0.579855 -0.024303 0.437708 0.356419 -0.043994 2 C 0.579855 5.034038 -0.058726 -0.024303 -0.037342 0.355576 3 C -0.024303 -0.058726 5.034038 0.579855 0.004491 0.000303 4 C 0.437708 -0.024303 0.579855 4.908652 -0.042461 0.004668 5 H 0.356419 -0.037342 0.004491 -0.042461 0.594721 -0.006328 6 H -0.043994 0.355576 0.000303 0.004668 -0.006328 0.600536 7 H 0.004668 0.000303 0.355576 -0.043994 -0.000183 0.000017 8 H -0.042461 0.004491 -0.037342 0.356419 -0.004486 -0.000183 9 C -0.032795 -0.013543 0.404226 -0.015233 0.000713 0.004436 10 C -0.015233 0.404226 -0.013543 -0.032795 0.003632 -0.041487 11 C -0.000535 0.011568 -0.083138 0.008270 0.000007 -0.000123 12 H 0.000017 -0.000098 0.005315 -0.000275 0.000000 -0.000009 13 H 0.000021 -0.000190 -0.008590 0.000209 0.000000 0.000002 14 C 0.008270 -0.083138 0.011568 -0.000535 -0.000224 -0.009936 15 H -0.000275 0.005315 -0.000098 0.000017 0.000003 0.000034 16 H 0.000209 -0.008590 -0.000190 0.000021 -0.000018 0.007440 7 8 9 10 11 12 1 C 0.004668 -0.042461 -0.032795 -0.015233 -0.000535 0.000017 2 C 0.000303 0.004491 -0.013543 0.404226 0.011568 -0.000098 3 C 0.355576 -0.037342 0.404226 -0.013543 -0.083138 0.005315 4 C -0.043994 0.356419 -0.015233 -0.032795 0.008270 -0.000275 5 H -0.000183 -0.004486 0.000713 0.003632 0.000007 0.000000 6 H 0.000017 -0.000183 0.004436 -0.041487 -0.000123 -0.000009 7 H 0.600536 -0.006328 -0.041487 0.004436 -0.009936 0.000034 8 H -0.006328 0.594721 0.003632 0.000713 -0.000224 0.000003 9 C -0.041487 0.003632 4.627237 0.397834 0.582689 -0.013147 10 C 0.004436 0.000713 0.397834 4.627237 -0.063019 -0.010028 11 C -0.009936 -0.000224 0.582689 -0.063019 5.316424 0.343736 12 H 0.000034 0.000003 -0.013147 -0.010028 0.343736 0.557101 13 H 0.007440 -0.000018 -0.020733 0.004347 0.353280 -0.040327 14 C -0.000123 0.000007 -0.063019 0.582689 -0.033982 0.006531 15 H -0.000009 0.000000 -0.010028 -0.013147 0.006531 0.005023 16 H 0.000002 0.000000 0.004347 -0.020733 0.000161 -0.000127 13 14 15 16 1 C 0.000021 0.008270 -0.000275 0.000209 2 C -0.000190 -0.083138 0.005315 -0.008590 3 C -0.008590 0.011568 -0.000098 -0.000190 4 C 0.000209 -0.000535 0.000017 0.000021 5 H 0.000000 -0.000224 0.000003 -0.000018 6 H 0.000002 -0.009936 0.000034 0.007440 7 H 0.007440 -0.000123 -0.000009 0.000002 8 H -0.000018 0.000007 0.000000 0.000000 9 C -0.020733 -0.063019 -0.010028 0.004347 10 C 0.004347 0.582689 -0.013147 -0.020733 11 C 0.353280 -0.033982 0.006531 0.000161 12 H -0.040327 0.006531 0.005023 -0.000127 13 H 0.558366 0.000161 -0.000127 0.000003 14 C 0.000161 5.316424 0.343736 0.353280 15 H -0.000127 0.343736 0.557101 -0.040327 16 H 0.000003 0.353280 -0.040327 0.558366 Mulliken charges: 1 1 C -0.136223 2 C -0.169443 3 C -0.169443 4 C -0.136223 5 H 0.131056 6 H 0.129047 7 H 0.129047 8 H 0.131056 9 C 0.184869 10 C 0.184869 11 C -0.431710 12 H 0.146249 13 H 0.146154 14 C -0.431710 15 H 0.146249 16 H 0.146154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005167 2 C -0.040396 3 C -0.040396 4 C -0.005167 9 C 0.184869 10 C 0.184869 11 C -0.139306 14 C -0.139306 Electronic spatial extent (au): = 885.6748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1333 Y= 0.0000 Z= 0.0000 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2630 YY= -42.4379 ZZ= -51.4240 XY= 0.0000 XZ= 0.0000 YZ= 0.3770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1120 YY= 2.9371 ZZ= -6.0490 XY= 0.0000 XZ= 0.0000 YZ= 0.3770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9272 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3781 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2503 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.1793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8003 YYYY= -463.1836 ZZZZ= -57.8095 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.9572 ZZZX= 0.0000 ZZZY= 0.4365 XXYY= -185.5250 XXZZ= -129.5795 YYZZ= -103.6300 XXYZ= -0.4851 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240095845628D+02 E-N=-1.364263748790D+03 KE= 3.065426420270D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C8H8\SCAN-USER-1\17-Nov-201 7\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne\\Title Card Required\\0,1\C,-1.8327600005,0.7218809544,0.0723277595 \C,-0.6701055657,1.4101046896,0.1148483965\C,-0.6698060754,-1.41024905 82,-0.1147966079\C,-1.8326055992,-0.722264934,-0.0723659575\H,-2.78334 21355,1.2451066488,0.1320128709\H,-0.6704384137,2.4943299535,0.1966097 601\H,-0.6699091255,-2.4944743687,-0.1965580401\H,-2.7830752624,-1.245 6865067,-0.132124693\C,0.6286524779,-0.7484283294,0.0016778052\C,0.628 4983642,0.7485515764,-0.0015255249\C,1.7466423353,-1.4957437893,0.1470 953189\H,2.7269120998,-1.0607679435,0.3109716895\H,1.6963857566,-2.580 3854628,0.1190661325\C,1.7463454461,1.4960973786,-0.1468565474\H,2.726 7174853,1.0613235247,-0.3106570803\H,1.6958632125,2.5807286667,-0.1188 312821\\Version=ES64L-G09RevD.01\State=1-A\HF=-309.6060227\RMSD=6.377e -09\RMSF=3.485e-07\Dipole=-0.0524557,-0.0000054,-0.0000021\Quadrupole= 2.3136675,2.1839021,-4.4975696,0.0000027,0.0002351,0.2769645\PG=C01 [X (C8H8)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 29 minutes 29.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 18:16:38 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8327600005,0.7218809544,0.0723277595 C,0,-0.6701055657,1.4101046896,0.1148483965 C,0,-0.6698060754,-1.4102490582,-0.1147966079 C,0,-1.8326055992,-0.722264934,-0.0723659575 H,0,-2.7833421355,1.2451066488,0.1320128709 H,0,-0.6704384137,2.4943299535,0.1966097601 H,0,-0.6699091255,-2.4944743687,-0.1965580401 H,0,-2.7830752624,-1.2456865067,-0.132124693 C,0,0.6286524779,-0.7484283294,0.0016778052 C,0,0.6284983642,0.7485515764,-0.0015255249 C,0,1.7466423353,-1.4957437893,0.1470953189 H,0,2.7269120998,-1.0607679435,0.3109716895 H,0,1.6963857566,-2.5803854628,0.1190661325 C,0,1.7463454461,1.4960973786,-0.1468565474 H,0,2.7267174853,1.0613235247,-0.3106570803 H,0,1.6958632125,2.5807286667,-0.1188312821 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4514 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.462 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3517 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.462 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.497 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3526 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.3526 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6401 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3649 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.9894 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6503 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.0785 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 117.2234 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.6503 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 122.0785 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 117.2234 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6401 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.9894 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.3649 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 116.8981 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 119.5072 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 123.5605 calculate D2E/DX2 analytically ! ! A16 A(2,10,9) 116.8981 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 119.5072 calculate D2E/DX2 analytically ! ! A18 A(9,10,14) 123.5605 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 122.7899 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.711 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.4926 calculate D2E/DX2 analytically ! ! A22 A(10,14,15) 122.7899 calculate D2E/DX2 analytically ! ! A23 A(10,14,16) 120.711 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4926 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 178.3622 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 0.9464 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.7656 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -178.1814 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 2.5951 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -178.2653 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -178.2653 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.8743 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -7.4673 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) 170.4806 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,9) 175.0327 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,14) -7.0194 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 178.3622 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.7656 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 0.9464 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) -178.1814 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,10) -7.4673 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,11) 170.4806 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,10) 175.0327 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -7.0194 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,2) 10.3706 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,14) -167.4862 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,2) -167.4862 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,14) 14.6571 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,12) -175.3923 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,13) 3.649 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 2.4115 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -178.5472 calculate D2E/DX2 analytically ! ! D29 D(2,10,14,15) -175.3923 calculate D2E/DX2 analytically ! ! D30 D(2,10,14,16) 3.649 calculate D2E/DX2 analytically ! ! D31 D(9,10,14,15) 2.4115 calculate D2E/DX2 analytically ! ! D32 D(9,10,14,16) -178.5472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832760 0.721881 0.072328 2 6 0 -0.670106 1.410105 0.114848 3 6 0 -0.669806 -1.410249 -0.114797 4 6 0 -1.832606 -0.722265 -0.072366 5 1 0 -2.783342 1.245107 0.132013 6 1 0 -0.670438 2.494330 0.196610 7 1 0 -0.669909 -2.494474 -0.196558 8 1 0 -2.783075 -1.245687 -0.132125 9 6 0 0.628652 -0.748428 0.001678 10 6 0 0.628498 0.748552 -0.001526 11 6 0 1.746642 -1.495744 0.147095 12 1 0 2.726912 -1.060768 0.310972 13 1 0 1.696386 -2.580385 0.119066 14 6 0 1.746345 1.496097 -0.146857 15 1 0 2.726717 1.061324 -0.310657 16 1 0 1.695863 2.580729 -0.118831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.435869 2.829688 0.000000 4 C 1.451376 2.435869 1.351749 0.000000 5 H 1.086708 2.119738 3.402773 2.194589 0.000000 6 H 2.123208 1.087304 3.916977 3.430665 2.455421 7 H 3.430665 3.916977 1.087304 2.123208 4.308019 8 H 2.194589 3.402773 2.119738 1.086708 2.504759 9 C 2.867987 2.521675 1.462042 2.462511 3.953843 10 C 2.462511 1.462042 2.521675 2.867987 3.450370 11 C 4.211362 3.779638 2.432102 3.668440 5.294643 12 H 4.901571 4.205164 3.441091 4.588108 5.975951 13 H 4.833427 4.639430 2.650052 3.992873 5.890884 14 C 3.668440 2.432102 3.779638 4.211362 4.545199 15 H 4.588108 3.441091 4.205164 4.901571 5.530867 16 H 3.992873 2.650052 4.639430 4.833427 4.680821 6 7 8 9 10 6 H 0.000000 7 H 5.004273 0.000000 8 H 4.308019 2.455421 0.000000 9 C 3.498731 2.185003 3.450370 0.000000 10 C 2.185003 3.498731 3.953843 1.496983 0.000000 11 C 4.665342 2.637287 4.545199 1.352600 2.511811 12 H 4.918718 3.721760 5.530867 2.143808 2.788303 13 H 5.600054 2.388797 4.680821 2.123653 3.498106 14 C 2.637287 4.665342 5.294643 2.511811 1.352600 15 H 3.721760 4.918718 5.975951 2.788303 2.143808 16 H 2.388797 5.600054 5.890884 3.498106 2.123653 11 12 13 14 15 11 C 0.000000 12 H 1.084891 0.000000 13 H 1.086167 1.846090 0.000000 14 C 3.006247 2.776451 4.085453 0.000000 15 H 2.776451 2.211265 3.808975 1.084891 0.000000 16 H 4.085453 3.808975 5.166594 1.086167 1.846090 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.839974 0.722037 0.072705 2 6 0 -0.677247 1.410120 0.115522 3 6 0 -0.677247 -1.410120 -0.115522 4 6 0 -1.839974 -0.722037 -0.072705 5 1 0 -2.790499 1.245331 0.132687 6 1 0 -0.677465 2.494304 0.197822 7 1 0 -0.677464 -2.494304 -0.197822 8 1 0 -2.790499 -1.245331 -0.132687 9 6 0 0.621285 -0.748491 0.001230 10 6 0 0.621285 0.748491 -0.001230 11 6 0 1.739203 -1.495993 0.146233 12 1 0 2.719524 -1.061200 0.310288 13 1 0 1.688834 -2.580616 0.117668 14 6 0 1.739203 1.495993 -0.146234 15 1 0 2.719524 1.061200 -0.310288 16 1 0 1.688834 2.580616 -0.117668 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576574 2.3764643 1.3654637 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0095845628 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= 136 RedAO= T EigKep= 5.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. 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) = -309.606022716 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11047673D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=44690558. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.93D-15 1.96D-09 XBig12= 2.29D+02 1.33D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.93D-15 1.96D-09 XBig12= 2.48D+01 1.06D+00. 48 vectors produced by pass 2 Test12= 5.93D-15 1.96D-09 XBig12= 2.97D-01 1.53D-01. 48 vectors produced by pass 3 Test12= 5.93D-15 1.96D-09 XBig12= 4.81D-04 4.12D-03. 48 vectors produced by pass 4 Test12= 5.93D-15 1.96D-09 XBig12= 5.16D-07 1.13D-04. 33 vectors produced by pass 5 Test12= 5.93D-15 1.96D-09 XBig12= 4.06D-10 3.07D-06. 3 vectors produced by pass 6 Test12= 5.93D-15 1.96D-09 XBig12= 3.91D-13 8.87D-08. 2 vectors produced by pass 7 Test12= 5.93D-15 1.96D-09 XBig12= 2.95D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 51 vectors. Isotropic polarizability for W= 0.000000 83.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.20232 -10.20205 -10.19015 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58685 -0.56053 Alpha occ. eigenvalues -- -0.49825 -0.47822 -0.46420 -0.42154 -0.41539 Alpha occ. eigenvalues -- -0.40491 -0.38451 -0.36982 -0.34686 -0.32999 Alpha occ. eigenvalues -- -0.28294 -0.27841 -0.18928 Alpha virt. eigenvalues -- -0.06652 0.02875 0.04565 0.10041 0.11524 Alpha virt. eigenvalues -- 0.12201 0.15882 0.16990 0.17010 0.18279 Alpha virt. eigenvalues -- 0.20000 0.20750 0.24473 0.29509 0.32648 Alpha virt. eigenvalues -- 0.33067 0.35575 0.41001 0.48596 0.48680 Alpha virt. eigenvalues -- 0.50157 0.51367 0.52513 0.56318 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58596 0.60646 0.62900 0.63483 Alpha virt. eigenvalues -- 0.63938 0.65996 0.67029 0.68148 0.68815 Alpha virt. eigenvalues -- 0.71237 0.81264 0.82448 0.82680 0.83666 Alpha virt. eigenvalues -- 0.85093 0.86720 0.90530 0.93199 0.94546 Alpha virt. eigenvalues -- 0.94724 0.96992 0.98514 1.04309 1.05687 Alpha virt. eigenvalues -- 1.08978 1.12074 1.14657 1.19172 1.22694 Alpha virt. eigenvalues -- 1.27809 1.31050 1.32728 1.38453 1.40474 Alpha virt. eigenvalues -- 1.46543 1.48527 1.50973 1.53308 1.54298 Alpha virt. eigenvalues -- 1.65508 1.70606 1.72451 1.73079 1.84901 Alpha virt. eigenvalues -- 1.85119 1.89033 1.92036 1.96842 1.97360 Alpha virt. eigenvalues -- 1.98482 2.05710 2.08070 2.13876 2.17084 Alpha virt. eigenvalues -- 2.19987 2.21003 2.27052 2.29758 2.32012 Alpha virt. eigenvalues -- 2.34844 2.36824 2.37847 2.49795 2.55852 Alpha virt. eigenvalues -- 2.60581 2.61768 2.66904 2.70811 2.78747 Alpha virt. eigenvalues -- 2.82600 2.83512 2.94711 3.16718 3.36302 Alpha virt. eigenvalues -- 4.06313 4.09945 4.13073 4.15889 4.17715 Alpha virt. eigenvalues -- 4.36572 4.40639 4.70473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908652 0.579855 -0.024303 0.437708 0.356419 -0.043994 2 C 0.579855 5.034038 -0.058726 -0.024303 -0.037342 0.355576 3 C -0.024303 -0.058726 5.034038 0.579855 0.004491 0.000303 4 C 0.437708 -0.024303 0.579855 4.908652 -0.042461 0.004668 5 H 0.356419 -0.037342 0.004491 -0.042461 0.594721 -0.006328 6 H -0.043994 0.355576 0.000303 0.004668 -0.006328 0.600536 7 H 0.004668 0.000303 0.355576 -0.043994 -0.000183 0.000017 8 H -0.042461 0.004491 -0.037342 0.356419 -0.004486 -0.000183 9 C -0.032795 -0.013543 0.404226 -0.015233 0.000713 0.004436 10 C -0.015233 0.404226 -0.013543 -0.032795 0.003632 -0.041487 11 C -0.000535 0.011568 -0.083138 0.008270 0.000007 -0.000123 12 H 0.000017 -0.000098 0.005315 -0.000275 0.000000 -0.000009 13 H 0.000021 -0.000190 -0.008590 0.000209 0.000000 0.000002 14 C 0.008270 -0.083138 0.011568 -0.000535 -0.000224 -0.009936 15 H -0.000275 0.005315 -0.000098 0.000017 0.000003 0.000034 16 H 0.000209 -0.008590 -0.000190 0.000021 -0.000018 0.007440 7 8 9 10 11 12 1 C 0.004668 -0.042461 -0.032795 -0.015233 -0.000535 0.000017 2 C 0.000303 0.004491 -0.013543 0.404226 0.011568 -0.000098 3 C 0.355576 -0.037342 0.404226 -0.013543 -0.083138 0.005315 4 C -0.043994 0.356419 -0.015233 -0.032795 0.008270 -0.000275 5 H -0.000183 -0.004486 0.000713 0.003632 0.000007 0.000000 6 H 0.000017 -0.000183 0.004436 -0.041487 -0.000123 -0.000009 7 H 0.600536 -0.006328 -0.041487 0.004436 -0.009936 0.000034 8 H -0.006328 0.594721 0.003632 0.000713 -0.000224 0.000003 9 C -0.041487 0.003632 4.627237 0.397834 0.582689 -0.013147 10 C 0.004436 0.000713 0.397834 4.627237 -0.063019 -0.010028 11 C -0.009936 -0.000224 0.582689 -0.063019 5.316424 0.343736 12 H 0.000034 0.000003 -0.013147 -0.010028 0.343736 0.557101 13 H 0.007440 -0.000018 -0.020733 0.004347 0.353280 -0.040327 14 C -0.000123 0.000007 -0.063019 0.582689 -0.033982 0.006531 15 H -0.000009 0.000000 -0.010028 -0.013147 0.006531 0.005023 16 H 0.000002 0.000000 0.004347 -0.020733 0.000161 -0.000127 13 14 15 16 1 C 0.000021 0.008270 -0.000275 0.000209 2 C -0.000190 -0.083138 0.005315 -0.008590 3 C -0.008590 0.011568 -0.000098 -0.000190 4 C 0.000209 -0.000535 0.000017 0.000021 5 H 0.000000 -0.000224 0.000003 -0.000018 6 H 0.000002 -0.009936 0.000034 0.007440 7 H 0.007440 -0.000123 -0.000009 0.000002 8 H -0.000018 0.000007 0.000000 0.000000 9 C -0.020733 -0.063019 -0.010028 0.004347 10 C 0.004347 0.582689 -0.013147 -0.020733 11 C 0.353280 -0.033982 0.006531 0.000161 12 H -0.040327 0.006531 0.005023 -0.000127 13 H 0.558365 0.000161 -0.000127 0.000003 14 C 0.000161 5.316424 0.343736 0.353280 15 H -0.000127 0.343736 0.557101 -0.040327 16 H 0.000003 0.353280 -0.040327 0.558365 Mulliken charges: 1 1 C -0.136223 2 C -0.169443 3 C -0.169443 4 C -0.136223 5 H 0.131056 6 H 0.129047 7 H 0.129047 8 H 0.131056 9 C 0.184869 10 C 0.184869 11 C -0.431710 12 H 0.146249 13 H 0.146154 14 C -0.431710 15 H 0.146249 16 H 0.146154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005167 2 C -0.040396 3 C -0.040396 4 C -0.005167 9 C 0.184869 10 C 0.184869 11 C -0.139306 14 C -0.139306 APT charges: 1 1 C 0.015547 2 C -0.008863 3 C -0.008862 4 C 0.015547 5 H 0.009419 6 H 0.012570 7 H 0.012570 8 H 0.009419 9 C 0.035903 10 C 0.035903 11 C -0.129430 12 H 0.030458 13 H 0.034396 14 C -0.129430 15 H 0.030458 16 H 0.034396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024965 2 C 0.003708 3 C 0.003708 4 C 0.024965 9 C 0.035903 10 C 0.035903 11 C -0.064576 14 C -0.064576 Electronic spatial extent (au): = 885.6748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1333 Y= 0.0000 Z= 0.0000 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2630 YY= -42.4379 ZZ= -51.4240 XY= 0.0000 XZ= 0.0000 YZ= 0.3770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1120 YY= 2.9371 ZZ= -6.0490 XY= 0.0000 XZ= 0.0000 YZ= 0.3770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9272 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3781 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2503 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.1793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8002 YYYY= -463.1835 ZZZZ= -57.8095 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.9572 ZZZX= 0.0000 ZZZY= 0.4365 XXYY= -185.5249 XXZZ= -129.5795 YYZZ= -103.6300 XXYZ= -0.4851 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240095845628D+02 E-N=-1.364263752193D+03 KE= 3.065426430689D+02 Exact polarizability: 114.600 0.000 107.866 0.000 -0.509 28.660 Approx polarizability: 196.883 0.000 190.637 0.000 -2.952 43.813 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0481 -1.6062 -0.0007 -0.0005 0.0002 3.7491 Low frequencies --- 58.0737 238.3214 362.2999 Diagonal vibrational polarizability: 0.9751749 1.5642844 6.7310566 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 58.0737 238.3214 362.2999 Red. masses -- 3.1594 3.5711 2.5470 Frc consts -- 0.0063 0.1195 0.1970 IR Inten -- 0.0236 1.3375 1.0775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.12 0.01 -0.03 0.17 -0.02 0.01 -0.03 2 6 0.01 -0.01 0.18 0.00 0.00 -0.18 -0.03 0.03 0.01 3 6 0.01 0.01 -0.18 0.00 0.00 -0.18 -0.03 -0.03 -0.01 4 6 0.01 0.01 -0.12 -0.01 -0.03 0.17 -0.02 -0.01 0.03 5 1 0.01 -0.02 0.22 0.01 -0.04 0.35 -0.03 -0.01 -0.08 6 1 0.01 -0.02 0.31 -0.01 0.01 -0.28 -0.03 0.04 -0.02 7 1 0.01 0.02 -0.31 0.01 0.01 -0.28 -0.03 -0.04 0.02 8 1 0.01 0.02 -0.22 -0.01 -0.04 0.35 -0.03 0.01 0.08 9 6 0.00 0.00 0.00 -0.01 0.02 -0.18 -0.06 0.01 -0.03 10 6 0.00 0.00 0.00 0.01 0.02 -0.18 -0.06 -0.01 0.03 11 6 -0.02 0.03 0.22 -0.05 0.02 0.14 0.08 0.23 -0.03 12 1 -0.07 0.06 0.46 -0.08 0.02 0.32 -0.04 0.47 0.08 13 1 0.02 0.03 0.20 -0.06 0.01 0.25 0.37 0.22 -0.10 14 6 -0.02 -0.03 -0.22 0.05 0.02 0.14 0.08 -0.23 0.03 15 1 -0.07 -0.06 -0.46 0.08 0.02 0.32 -0.04 -0.47 -0.08 16 1 0.02 -0.03 -0.20 0.06 0.01 0.25 0.37 -0.22 0.10 4 5 6 A A A Frequencies -- 417.0005 437.1488 441.0383 Red. masses -- 2.4818 2.2362 3.0225 Frc consts -- 0.2543 0.2518 0.3464 IR Inten -- 1.1852 0.0241 9.1410 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.01 -0.01 -0.02 0.17 0.05 -0.08 -0.08 2 6 0.09 -0.05 0.02 -0.01 0.00 -0.08 0.04 -0.05 0.15 3 6 -0.09 -0.05 0.02 -0.01 0.00 0.08 -0.04 -0.05 0.15 4 6 -0.03 0.09 -0.01 -0.01 0.02 -0.17 -0.05 -0.08 -0.08 5 1 0.07 0.16 0.03 -0.01 -0.04 0.51 0.07 -0.06 0.05 6 1 0.23 -0.05 0.09 -0.01 -0.01 0.07 -0.04 -0.07 0.48 7 1 -0.23 -0.05 0.09 -0.01 0.01 -0.07 0.04 -0.07 0.48 8 1 -0.07 0.16 0.03 -0.01 0.04 -0.51 -0.07 -0.06 0.05 9 6 0.00 -0.15 -0.06 -0.01 0.00 0.13 -0.06 0.07 -0.16 10 6 0.00 -0.15 -0.06 -0.01 0.00 -0.13 0.06 0.07 -0.16 11 6 0.13 0.06 0.03 0.03 0.03 -0.02 -0.11 0.06 0.03 12 1 0.00 0.35 -0.01 0.08 0.06 -0.38 -0.09 0.06 -0.09 13 1 0.42 0.04 0.19 0.04 0.03 0.16 -0.17 0.05 0.34 14 6 -0.13 0.06 0.03 0.03 -0.03 0.02 0.11 0.06 0.03 15 1 0.00 0.35 -0.01 0.08 -0.06 0.38 0.09 0.06 -0.09 16 1 -0.42 0.04 0.19 0.04 -0.03 -0.16 0.17 0.05 0.34 7 8 9 A A A Frequencies -- 503.6812 591.7568 649.0293 Red. masses -- 3.9199 6.3679 1.0294 Frc consts -- 0.5859 1.3138 0.2555 IR Inten -- 7.3861 0.6150 14.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.11 -0.03 0.29 0.02 0.03 0.01 0.00 -0.03 2 6 -0.14 0.08 0.07 0.07 0.31 -0.01 0.01 0.00 -0.01 3 6 0.14 0.08 0.07 0.07 -0.31 0.01 -0.01 0.00 -0.01 4 6 0.14 0.11 -0.03 0.29 -0.02 -0.03 -0.01 0.00 -0.03 5 1 -0.21 -0.03 0.12 0.15 -0.24 0.04 0.01 -0.02 0.26 6 1 -0.02 0.06 0.33 0.07 0.31 -0.05 0.01 -0.03 0.31 7 1 0.02 0.06 0.33 0.07 -0.31 0.05 -0.01 -0.03 0.31 8 1 0.21 -0.03 0.12 0.15 0.24 -0.04 -0.01 -0.02 0.26 9 6 0.15 -0.03 -0.15 -0.17 -0.03 0.01 -0.01 0.00 0.00 10 6 -0.15 -0.03 -0.15 -0.17 0.03 -0.01 0.01 0.00 0.00 11 6 0.09 -0.13 0.04 -0.17 0.03 -0.02 0.00 0.00 0.00 12 1 0.17 -0.30 0.05 -0.17 0.01 -0.02 -0.07 0.01 0.38 13 1 -0.11 -0.12 0.22 -0.20 0.03 -0.09 0.08 0.01 -0.43 14 6 -0.09 -0.13 0.04 -0.17 -0.03 0.02 0.00 0.00 0.00 15 1 -0.17 -0.30 0.05 -0.17 -0.01 0.02 0.07 0.01 0.38 16 1 0.11 -0.12 0.22 -0.20 -0.03 0.09 -0.08 0.01 -0.43 10 11 12 A A A Frequencies -- 687.0288 726.8509 751.6352 Red. masses -- 1.2744 4.1691 2.6007 Frc consts -- 0.3544 1.2977 0.8657 IR Inten -- 0.5192 0.6026 0.6633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.08 -0.07 0.03 0.01 0.00 0.01 -0.12 2 6 0.00 -0.01 -0.07 -0.13 0.21 0.01 0.00 0.00 0.06 3 6 0.00 0.01 0.07 -0.13 -0.21 -0.01 0.00 0.00 -0.06 4 6 -0.01 0.01 -0.08 -0.07 -0.03 -0.01 0.00 -0.01 0.12 5 1 0.00 0.00 0.10 -0.15 -0.11 0.01 0.00 0.00 0.01 6 1 0.00 0.00 -0.20 -0.29 0.22 0.02 0.02 -0.02 0.39 7 1 0.00 0.00 0.20 -0.29 -0.22 -0.02 0.02 0.02 -0.39 8 1 0.00 0.00 -0.10 -0.15 0.11 -0.01 0.00 0.00 -0.01 9 6 0.00 0.01 0.00 0.04 -0.18 -0.02 -0.02 0.00 0.23 10 6 0.00 -0.01 0.00 0.04 0.18 0.02 -0.02 0.00 -0.23 11 6 0.00 -0.01 -0.01 0.15 -0.14 0.02 0.01 -0.01 0.01 12 1 -0.07 -0.03 0.45 0.08 0.03 0.07 0.03 -0.05 0.01 13 1 0.04 0.00 -0.48 0.39 -0.16 0.00 0.05 0.00 -0.52 14 6 0.00 0.01 0.01 0.15 0.14 -0.02 0.01 0.01 -0.01 15 1 -0.07 0.03 -0.45 0.08 -0.03 -0.07 0.03 0.05 -0.01 16 1 0.04 0.00 0.48 0.39 0.16 0.00 0.05 0.00 0.52 13 14 15 A A A Frequencies -- 805.8346 845.0468 872.8647 Red. masses -- 1.3323 1.4379 3.5414 Frc consts -- 0.5097 0.6050 1.5897 IR Inten -- 21.5910 0.1309 1.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 -0.01 0.08 0.22 -0.09 -0.02 2 6 0.00 -0.01 0.09 0.00 -0.01 0.09 0.09 0.07 0.01 3 6 0.00 -0.01 0.09 0.00 0.01 -0.09 -0.09 0.07 0.01 4 6 0.00 0.00 0.04 0.00 0.01 -0.08 -0.22 -0.09 -0.02 5 1 -0.01 0.05 -0.48 -0.01 0.03 -0.40 0.33 0.09 0.05 6 1 -0.01 0.02 -0.27 -0.03 0.04 -0.49 -0.02 0.07 -0.03 7 1 0.01 0.02 -0.27 -0.03 -0.04 0.49 0.02 0.07 -0.03 8 1 0.01 0.05 -0.48 -0.01 -0.03 0.40 -0.33 0.09 0.05 9 6 0.01 0.00 -0.07 -0.01 0.00 0.07 0.12 0.06 -0.01 10 6 -0.01 0.00 -0.07 -0.01 0.00 -0.07 -0.12 0.06 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.16 -0.03 0.01 12 1 -0.06 -0.01 0.36 0.05 0.00 -0.24 0.29 -0.37 0.12 13 1 0.02 0.01 -0.21 0.03 0.00 -0.13 -0.15 -0.02 0.05 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.16 -0.03 0.01 15 1 0.06 -0.01 0.36 0.05 0.00 0.24 -0.29 -0.37 0.12 16 1 -0.02 0.01 -0.21 0.03 0.00 0.13 0.15 -0.02 0.05 16 17 18 A A A Frequencies -- 896.3316 900.1081 968.4807 Red. masses -- 1.3880 1.6238 1.9761 Frc consts -- 0.6570 0.7751 1.0921 IR Inten -- 91.3520 1.4222 0.4894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.08 -0.11 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.10 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.02 0.08 0.11 0.03 5 1 -0.01 -0.02 0.08 0.00 -0.01 0.14 0.07 -0.15 0.06 6 1 0.00 0.00 -0.02 0.00 -0.01 0.06 -0.17 -0.11 -0.04 7 1 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.17 0.11 0.04 8 1 0.01 -0.02 0.08 0.00 0.01 -0.14 0.07 0.15 -0.06 9 6 -0.01 0.00 0.05 0.01 0.00 -0.10 -0.04 -0.07 0.01 10 6 0.01 0.00 0.05 0.01 0.00 0.10 -0.04 0.07 -0.01 11 6 0.01 0.00 -0.12 -0.02 0.00 0.13 -0.05 -0.08 -0.01 12 1 -0.10 0.02 0.48 0.08 0.01 -0.48 -0.23 0.36 -0.04 13 1 -0.05 -0.01 0.48 0.06 0.02 -0.45 0.43 -0.10 0.06 14 6 -0.01 0.00 -0.12 -0.02 0.00 -0.13 -0.05 0.08 0.01 15 1 0.10 0.02 0.48 0.08 -0.01 0.48 -0.23 -0.36 0.04 16 1 0.05 -0.01 0.48 0.06 -0.02 0.45 0.43 0.10 -0.06 19 20 21 A A A Frequencies -- 971.5263 974.2036 992.1360 Red. masses -- 1.4345 1.8035 1.2838 Frc consts -- 0.7977 1.0085 0.7446 IR Inten -- 3.6722 1.4844 0.1739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 0.05 -0.06 0.04 -0.01 0.02 -0.08 2 6 0.02 -0.07 -0.08 -0.03 0.14 -0.04 0.00 0.00 0.07 3 6 -0.02 -0.07 -0.08 0.03 0.14 -0.04 0.00 0.00 -0.07 4 6 0.02 0.02 0.07 -0.05 -0.06 0.04 -0.01 -0.02 0.08 5 1 0.01 0.12 -0.40 0.00 -0.11 -0.31 0.00 -0.04 0.52 6 1 0.09 -0.11 0.46 -0.13 0.11 0.33 0.00 0.04 -0.45 7 1 -0.09 -0.11 0.46 0.13 0.11 0.33 0.00 -0.04 0.45 8 1 -0.01 0.12 -0.40 0.00 -0.11 -0.31 0.00 0.04 -0.52 9 6 0.01 0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 11 6 0.02 0.04 -0.01 -0.02 -0.07 -0.01 0.01 0.01 -0.01 12 1 0.10 -0.16 0.02 -0.17 0.27 -0.02 0.02 -0.03 0.02 13 1 -0.19 0.04 0.04 0.32 -0.08 0.08 -0.04 0.01 0.02 14 6 -0.02 0.04 -0.01 0.02 -0.07 -0.01 0.01 -0.01 0.01 15 1 -0.10 -0.16 0.02 0.17 0.27 -0.02 0.02 0.03 -0.02 16 1 0.19 0.04 0.04 -0.32 -0.08 0.08 -0.04 -0.01 -0.02 22 23 24 A A A Frequencies -- 1028.6625 1195.0328 1197.5612 Red. masses -- 1.7280 1.3610 1.0962 Frc consts -- 1.0773 1.1452 0.9262 IR Inten -- 1.9411 3.2657 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.02 0.01 0.03 0.00 0.03 0.02 0.00 2 6 0.07 0.01 0.00 -0.04 -0.07 -0.01 0.00 -0.02 0.00 3 6 0.07 -0.01 0.00 0.04 -0.07 -0.01 0.00 0.02 0.00 4 6 -0.05 -0.14 -0.02 -0.01 0.03 0.00 0.03 -0.02 0.00 5 1 0.07 0.38 0.04 0.24 0.43 0.04 0.29 0.48 0.04 6 1 0.37 0.02 -0.02 -0.41 -0.08 0.01 -0.40 -0.02 0.01 7 1 0.37 -0.02 0.02 0.41 -0.08 0.01 -0.40 0.02 -0.01 8 1 0.07 -0.38 -0.04 -0.24 0.43 0.04 0.29 -0.48 -0.04 9 6 -0.01 -0.01 0.00 0.03 0.06 0.00 -0.02 -0.04 0.00 10 6 -0.01 0.01 0.00 -0.03 0.06 0.00 -0.02 0.04 0.00 11 6 -0.05 -0.05 -0.01 -0.01 -0.05 0.00 0.01 0.02 0.00 12 1 -0.18 0.25 -0.03 -0.08 0.11 -0.02 0.04 -0.06 0.01 13 1 0.29 -0.07 0.03 0.21 -0.07 0.04 -0.09 0.02 -0.01 14 6 -0.05 0.05 0.01 0.01 -0.05 0.00 0.01 -0.02 0.00 15 1 -0.18 -0.25 0.03 0.08 0.11 -0.02 0.04 0.06 -0.01 16 1 0.29 0.07 -0.03 -0.21 -0.07 0.04 -0.09 -0.02 0.01 25 26 27 A A A Frequencies -- 1275.0122 1336.8663 1388.8164 Red. masses -- 1.7452 2.5109 1.4026 Frc consts -- 1.6715 2.6440 1.5940 IR Inten -- 1.8570 0.0738 0.3096 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.01 0.05 0.01 0.00 0.06 0.01 2 6 -0.03 0.04 0.00 -0.04 0.05 0.01 0.09 -0.03 -0.01 3 6 0.03 0.04 0.00 -0.04 -0.05 -0.01 -0.09 -0.03 -0.01 4 6 -0.02 0.02 0.00 0.01 -0.05 -0.01 0.00 0.06 0.01 5 1 0.05 0.08 0.01 -0.05 -0.05 0.00 -0.25 -0.39 -0.04 6 1 -0.58 0.04 0.02 -0.49 0.06 0.01 -0.33 -0.03 0.01 7 1 0.58 0.04 0.02 -0.49 -0.06 -0.01 0.33 -0.03 0.01 8 1 -0.05 0.08 0.01 -0.05 0.05 0.00 0.25 -0.39 -0.04 9 6 -0.08 -0.13 -0.01 0.18 0.14 0.03 -0.04 0.06 -0.01 10 6 0.08 -0.13 -0.01 0.18 -0.14 -0.03 0.04 0.06 -0.01 11 6 0.02 0.07 0.00 -0.09 -0.01 -0.01 0.02 -0.02 0.00 12 1 0.11 -0.15 0.02 -0.25 0.35 -0.03 0.12 -0.22 0.01 13 1 -0.28 0.08 -0.04 0.02 0.00 -0.01 0.30 -0.05 0.04 14 6 -0.02 0.07 0.00 -0.09 0.01 0.01 -0.02 -0.02 0.00 15 1 -0.11 -0.15 0.02 -0.25 -0.35 0.03 -0.12 -0.22 0.01 16 1 0.28 0.08 -0.04 0.02 0.00 0.01 -0.30 -0.05 0.04 28 29 30 A A A Frequencies -- 1456.3800 1468.4680 1497.2159 Red. masses -- 1.8701 1.3590 1.5612 Frc consts -- 2.3370 1.7266 2.0619 IR Inten -- 5.4729 3.3337 0.3408 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.01 0.03 0.04 0.00 0.00 0.11 0.01 2 6 -0.10 0.03 0.01 0.05 -0.03 -0.01 0.08 -0.03 -0.01 3 6 -0.10 -0.03 -0.01 -0.05 -0.03 -0.01 0.08 0.03 0.01 4 6 0.04 0.06 0.01 -0.03 0.04 0.00 0.00 -0.11 -0.01 5 1 0.21 0.23 0.02 -0.12 -0.24 -0.02 -0.19 -0.23 -0.02 6 1 0.19 0.03 -0.01 -0.20 -0.04 0.01 -0.39 -0.04 0.01 7 1 0.19 -0.03 0.01 0.20 -0.04 0.01 -0.39 0.04 -0.01 8 1 0.21 -0.23 -0.02 0.12 -0.24 -0.02 -0.19 0.23 0.02 9 6 -0.02 0.15 0.00 0.10 -0.01 0.01 -0.07 0.04 -0.01 10 6 -0.02 -0.15 0.00 -0.10 -0.01 0.01 -0.07 -0.04 0.01 11 6 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 12 1 0.14 -0.29 0.02 -0.20 0.42 -0.02 0.14 -0.31 0.02 13 1 0.46 -0.06 0.07 -0.39 0.01 -0.06 0.34 -0.03 0.05 14 6 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 15 1 0.14 0.29 -0.02 0.20 0.42 -0.02 0.14 0.31 -0.02 16 1 0.46 0.06 -0.07 0.39 0.01 -0.06 0.34 0.03 -0.05 31 32 33 A A A Frequencies -- 1611.4575 1642.4035 1660.2923 Red. masses -- 7.6115 3.3043 4.1016 Frc consts -- 11.6455 5.2516 6.6615 IR Inten -- 2.4453 10.5737 4.1801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.31 -0.03 -0.01 -0.01 0.00 0.15 0.08 0.01 2 6 0.32 0.18 0.01 -0.03 -0.01 0.00 -0.11 -0.05 0.00 3 6 0.32 -0.18 -0.01 -0.03 0.01 0.00 0.11 -0.05 0.00 4 6 -0.26 0.31 0.03 -0.01 0.01 0.00 -0.15 0.08 0.01 5 1 0.01 0.23 0.03 0.00 0.00 0.00 -0.02 -0.25 -0.02 6 1 -0.27 0.20 0.04 0.12 0.00 -0.01 0.04 -0.07 0.00 7 1 -0.27 -0.20 -0.04 0.12 0.00 0.01 -0.04 -0.07 0.00 8 1 0.01 -0.23 -0.03 0.00 0.00 0.00 0.02 -0.25 -0.02 9 6 -0.01 0.05 0.00 0.16 -0.17 0.02 0.20 -0.10 0.02 10 6 -0.01 -0.05 0.00 0.16 0.17 -0.02 -0.20 -0.10 0.02 11 6 -0.05 0.00 -0.01 -0.18 0.13 -0.02 -0.19 0.12 -0.02 12 1 -0.01 -0.07 -0.02 0.06 -0.47 0.03 0.00 -0.36 -0.01 13 1 0.14 0.00 0.04 0.38 0.11 0.04 0.38 0.10 0.06 14 6 -0.05 0.00 0.01 -0.18 -0.13 0.02 0.19 0.12 -0.02 15 1 -0.01 0.07 0.02 0.06 0.47 -0.03 0.00 -0.36 -0.01 16 1 0.14 0.00 -0.04 0.38 -0.11 -0.04 -0.38 0.10 0.06 34 35 36 A A A Frequencies -- 1715.7357 3172.5977 3175.9906 Red. masses -- 5.4846 1.0615 1.0618 Frc consts -- 9.5125 6.2950 6.3104 IR Inten -- 1.2108 2.3187 3.8854 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.13 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 2 6 -0.27 -0.10 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.27 -0.10 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 -0.22 0.13 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 5 1 -0.02 -0.35 -0.04 -0.11 0.06 0.01 -0.07 0.04 0.00 6 1 0.31 -0.12 -0.03 0.00 -0.19 -0.01 0.00 -0.22 -0.02 7 1 -0.31 -0.12 -0.03 0.00 -0.19 -0.01 0.00 0.22 0.02 8 1 0.02 -0.35 -0.04 0.11 0.06 0.01 -0.07 -0.04 0.00 9 6 -0.19 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.19 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.11 -0.07 0.01 0.03 -0.03 0.00 -0.03 0.03 0.00 12 1 0.02 0.16 0.00 -0.39 -0.18 -0.07 0.37 0.17 0.06 13 1 -0.18 -0.07 -0.03 0.03 0.51 0.01 -0.03 -0.52 -0.01 14 6 -0.11 -0.07 0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.00 15 1 -0.02 0.16 0.00 0.39 -0.18 -0.07 0.37 -0.17 -0.06 16 1 0.18 -0.07 -0.03 -0.03 0.51 0.01 -0.03 0.52 0.01 37 38 39 A A A Frequencies -- 3177.8638 3183.0237 3196.4239 Red. masses -- 1.0824 1.0834 1.0952 Frc consts -- 6.4401 6.4673 6.5928 IR Inten -- 1.4205 3.3124 40.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 2 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.04 0.00 4 6 0.03 0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 5 1 0.40 -0.22 -0.03 0.27 -0.15 -0.02 0.46 -0.25 -0.03 6 1 0.00 0.48 0.04 0.00 0.58 0.04 0.00 -0.47 -0.04 7 1 0.00 0.48 0.04 0.00 -0.58 -0.04 0.00 -0.47 -0.04 8 1 -0.40 -0.22 -0.03 0.27 0.15 0.02 -0.46 -0.25 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.14 -0.06 -0.02 0.14 0.07 0.02 0.03 0.01 0.01 13 1 0.01 0.17 0.00 -0.01 -0.19 0.00 0.00 -0.02 0.00 14 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.14 -0.06 -0.02 0.14 -0.07 -0.02 -0.03 0.01 0.01 16 1 -0.01 0.17 0.00 -0.01 0.19 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 3207.8937 3253.3562 3258.5723 Red. masses -- 1.0976 1.1164 1.1152 Frc consts -- 6.6549 6.9622 6.9771 IR Inten -- 24.2310 12.6356 4.2502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.55 -0.31 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.31 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.31 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.55 0.31 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.04 -0.05 -0.01 12 1 -0.02 -0.01 0.00 -0.48 -0.21 -0.08 0.50 0.22 0.08 13 1 0.00 0.02 0.00 -0.02 -0.46 -0.01 0.02 0.43 0.01 14 6 0.00 0.00 0.00 -0.04 0.06 0.01 -0.04 0.05 0.01 15 1 -0.02 0.01 0.00 0.48 -0.21 -0.08 0.50 -0.22 -0.08 16 1 0.00 -0.02 0.00 0.02 -0.46 -0.01 0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 571.54434 759.422811321.70569 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00032 Z 0.00000 -0.00032 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15154 0.11405 0.06553 Rotational constants (GHZ): 3.15766 2.37646 1.36546 Zero-point vibrational energy 348053.6 (Joules/Mol) 83.18681 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.55 342.89 521.27 599.97 628.96 (Kelvin) 634.55 724.68 851.40 933.81 988.48 1045.78 1081.43 1159.41 1215.83 1255.86 1289.62 1295.05 1393.43 1397.81 1401.66 1427.46 1480.01 1719.38 1723.02 1834.46 1923.45 1998.19 2095.40 2112.80 2154.16 2318.52 2363.05 2388.79 2468.56 4564.65 4569.54 4572.23 4579.66 4598.94 4615.44 4680.85 4688.35 Zero-point correction= 0.132567 (Hartree/Particle) Thermal correction to Energy= 0.139339 Thermal correction to Enthalpy= 0.140283 Thermal correction to Gibbs Free Energy= 0.101536 Sum of electronic and zero-point Energies= -309.473456 Sum of electronic and thermal Energies= -309.466684 Sum of electronic and thermal Enthalpies= -309.465739 Sum of electronic and thermal Free Energies= -309.504487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.437 27.020 81.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.841 Vibrational 85.659 21.058 13.872 Vibration 1 0.596 1.974 4.522 Vibration 2 0.656 1.782 1.815 Vibration 3 0.736 1.550 1.112 Vibration 4 0.780 1.433 0.902 Vibration 5 0.797 1.389 0.836 Vibration 6 0.801 1.381 0.823 Vibration 7 0.859 1.242 0.649 Vibration 8 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.198050D-46 -46.703226 -107.538152 Total V=0 0.187525D+15 14.273059 32.864934 Vib (Bot) 0.175064D-59 -59.756804 -137.595126 Vib (Bot) 1 0.355666D+01 0.551042 1.268822 Vib (Bot) 2 0.823386D+00 -0.084397 -0.194331 Vib (Bot) 3 0.505132D+00 -0.296595 -0.682935 Vib (Bot) 4 0.422040D+00 -0.374646 -0.862654 Vib (Bot) 5 0.396347D+00 -0.401924 -0.925464 Vib (Bot) 6 0.391640D+00 -0.407113 -0.937413 Vib (Bot) 7 0.325236D+00 -0.487801 -1.123203 Vib (Bot) 8 0.254470D+00 -0.594364 -1.368573 Vib (V=0) 0.165761D+02 1.219482 2.807960 Vib (V=0) 1 0.409163D+01 0.611897 1.408944 Vib (V=0) 2 0.146331D+01 0.165336 0.380700 Vib (V=0) 3 0.121075D+01 0.083053 0.191236 Vib (V=0) 4 0.115431D+01 0.062321 0.143500 Vib (V=0) 5 0.113804D+01 0.056156 0.129305 Vib (V=0) 6 0.113512D+01 0.055043 0.126741 Vib (V=0) 7 0.109647D+01 0.039997 0.092098 Vib (V=0) 8 0.106103D+01 0.025728 0.059240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.271132D+06 5.433181 12.510361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000124 -0.000000466 -0.000000159 2 6 0.000000167 0.000000840 -0.000000132 3 6 0.000000170 -0.000000837 0.000000130 4 6 0.000000125 0.000000463 0.000000156 5 1 -0.000000016 -0.000000125 -0.000000054 6 1 -0.000000119 -0.000000142 -0.000000224 7 1 -0.000000122 0.000000148 0.000000226 8 1 -0.000000018 0.000000124 0.000000056 9 6 -0.000000687 -0.000000329 0.000000128 10 6 -0.000000706 0.000000309 -0.000000125 11 6 0.000000509 0.000000365 0.000000045 12 1 0.000000234 0.000000709 -0.000000272 13 1 -0.000000210 -0.000000401 0.000000251 14 6 0.000000522 -0.000000357 -0.000000048 15 1 0.000000238 -0.000000710 0.000000272 16 1 -0.000000211 0.000000409 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 RMS 0.000000354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001593 RMS 0.000000436 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00168 0.01315 0.01371 0.01967 0.02104 Eigenvalues --- 0.02302 0.02316 0.02506 0.02581 0.02710 Eigenvalues --- 0.03047 0.03526 0.03584 0.10673 0.11033 Eigenvalues --- 0.11223 0.11637 0.12273 0.12487 0.12500 Eigenvalues --- 0.13244 0.17646 0.18643 0.18682 0.20203 Eigenvalues --- 0.20311 0.31098 0.31851 0.33342 0.35822 Eigenvalues --- 0.35933 0.35934 0.36152 0.36282 0.36369 Eigenvalues --- 0.36726 0.36772 0.39157 0.54160 0.55551 Eigenvalues --- 0.57583 0.58712 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55444 0.00000 0.00000 0.00000 0.00000 2.55443 R2 2.74270 0.00000 0.00000 0.00000 0.00000 2.74270 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R5 2.76286 0.00000 0.00000 0.00000 0.00000 2.76286 R6 2.55444 0.00000 0.00000 0.00000 0.00000 2.55443 R7 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R8 2.76286 0.00000 0.00000 0.00000 0.00000 2.76286 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.82889 0.00000 0.00000 0.00001 0.00001 2.82890 R11 2.55604 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.55604 0.00000 0.00000 0.00000 0.00000 2.55605 R13 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R14 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 R15 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R16 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256 A1 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A2 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A3 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 A4 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A5 2.13067 0.00000 0.00000 0.00000 0.00000 2.13068 A6 2.04594 0.00000 0.00000 0.00000 0.00000 2.04593 A7 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A8 2.13067 0.00000 0.00000 0.00000 0.00000 2.13068 A9 2.04594 0.00000 0.00000 0.00000 0.00000 2.04593 A10 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A11 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 A12 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A13 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A14 2.08579 0.00000 0.00000 -0.00001 -0.00001 2.08579 A15 2.15654 0.00000 0.00000 0.00000 0.00000 2.15654 A16 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 A17 2.08579 0.00000 0.00000 -0.00001 -0.00001 2.08579 A18 2.15654 0.00000 0.00000 0.00000 0.00000 2.15654 A19 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A20 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A21 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 A22 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A23 2.10680 0.00000 0.00000 0.00000 0.00000 2.10680 A24 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 D1 3.11301 0.00000 0.00000 0.00002 0.00002 3.11303 D2 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D3 -0.01336 0.00000 0.00000 0.00001 0.00001 -0.01335 D4 -3.10985 0.00000 0.00000 -0.00002 -0.00002 -3.10987 D5 0.04529 0.00000 0.00000 -0.00003 -0.00003 0.04526 D6 -3.11132 0.00000 0.00000 -0.00002 -0.00002 -3.11134 D7 -3.11132 0.00000 0.00000 -0.00002 -0.00002 -3.11134 D8 0.01526 0.00000 0.00000 -0.00001 -0.00001 0.01525 D9 -0.13033 0.00000 0.00000 0.00009 0.00009 -0.13024 D10 2.97545 0.00000 0.00000 0.00011 0.00011 2.97556 D11 3.05490 0.00000 0.00000 0.00006 0.00006 3.05495 D12 -0.12251 0.00000 0.00000 0.00008 0.00008 -0.12243 D13 3.11301 0.00000 0.00000 0.00002 0.00002 3.11303 D14 -0.01336 0.00000 0.00000 0.00001 0.00001 -0.01335 D15 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D16 -3.10985 0.00000 0.00000 -0.00002 -0.00002 -3.10987 D17 -0.13033 0.00000 0.00000 0.00009 0.00009 -0.13024 D18 2.97545 0.00000 0.00000 0.00011 0.00011 2.97556 D19 3.05490 0.00000 0.00000 0.00006 0.00006 3.05495 D20 -0.12251 0.00000 0.00000 0.00008 0.00008 -0.12243 D21 0.18100 0.00000 0.00000 -0.00012 -0.00012 0.18088 D22 -2.92318 0.00000 0.00000 -0.00015 -0.00015 -2.92333 D23 -2.92318 0.00000 0.00000 -0.00015 -0.00015 -2.92333 D24 0.25581 0.00000 0.00000 -0.00017 -0.00017 0.25564 D25 -3.06117 0.00000 0.00000 -0.00006 -0.00006 -3.06123 D26 0.06369 0.00000 0.00000 -0.00004 -0.00004 0.06364 D27 0.04209 0.00000 0.00000 -0.00003 -0.00003 0.04206 D28 -3.11624 0.00000 0.00000 -0.00002 -0.00002 -3.11625 D29 -3.06117 0.00000 0.00000 -0.00006 -0.00006 -3.06123 D30 0.06369 0.00000 0.00000 -0.00004 -0.00004 0.06364 D31 0.04209 0.00000 0.00000 -0.00003 -0.00003 0.04206 D32 -3.11624 0.00000 0.00000 -0.00001 -0.00001 -3.11625 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.702572D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4514 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,10) 1.462 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3517 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(3,9) 1.462 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,10) 1.497 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3526 -DE/DX = 0.0 ! ! R12 R(10,14) 1.3526 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0849 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0862 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6401 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3649 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.9894 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6503 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0785 -DE/DX = 0.0 ! ! A6 A(6,2,10) 117.2234 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.6503 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.0785 -DE/DX = 0.0 ! ! A9 A(7,3,9) 117.2234 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6401 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.9894 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3649 -DE/DX = 0.0 ! ! A13 A(3,9,10) 116.8981 -DE/DX = 0.0 ! ! A14 A(3,9,11) 119.5072 -DE/DX = 0.0 ! ! A15 A(10,9,11) 123.5605 -DE/DX = 0.0 ! ! A16 A(2,10,9) 116.8981 -DE/DX = 0.0 ! ! A17 A(2,10,14) 119.5072 -DE/DX = 0.0 ! ! A18 A(9,10,14) 123.5605 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.7899 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.711 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4926 -DE/DX = 0.0 ! ! A22 A(10,14,15) 122.7899 -DE/DX = 0.0 ! ! A23 A(10,14,16) 120.711 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4926 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 178.3622 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.9464 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.7656 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -178.1814 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 2.5951 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -178.2653 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -178.2653 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.8743 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -7.4673 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) 170.4806 -DE/DX = 0.0 ! ! D11 D(6,2,10,9) 175.0327 -DE/DX = 0.0 ! ! D12 D(6,2,10,14) -7.0194 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 178.3622 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.7656 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.9464 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -178.1814 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -7.4673 -DE/DX = 0.0 ! ! D18 D(4,3,9,11) 170.4806 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) 175.0327 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -7.0194 -DE/DX = 0.0 ! ! D21 D(3,9,10,2) 10.3706 -DE/DX = 0.0 ! ! D22 D(3,9,10,14) -167.4862 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) -167.4862 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) 14.6571 -DE/DX = 0.0 ! ! D25 D(3,9,11,12) -175.3923 -DE/DX = 0.0 ! ! D26 D(3,9,11,13) 3.649 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 2.4115 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -178.5472 -DE/DX = 0.0 ! ! D29 D(2,10,14,15) -175.3923 -DE/DX = 0.0 ! ! D30 D(2,10,14,16) 3.649 -DE/DX = 0.0 ! ! D31 D(9,10,14,15) 2.4115 -DE/DX = 0.0 ! ! 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31,0.00000012,-0.00000051,-0.00000036,-0.00000005,-0.00000023,-0.00000 071,0.00000027,0.00000021,0.00000040,-0.00000025,-0.00000052,0.0000003 6,0.00000005,-0.00000024,0.00000071,-0.00000027,0.00000021,-0.00000041 ,0.00000025\\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 11 minutes 17.6 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 18:18:05 2017.