Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/377259/Gau-20995.inp" -scrdir="/scratch/webmo-13362/377259/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20996. 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: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- Styrene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.3913 B2 1.39449 B3 1.38875 B4 1.40102 B5 1.39146 B6 1.08729 B7 1.47484 B8 1.33328 B9 1.08458 B10 1.08615 B11 1.08942 B12 1.08604 B13 1.08587 B14 1.0856 B15 1.0858 A1 119.5492 A2 120.3203 A3 120.74693 A4 120.00576 A5 119.83926 A6 119.1263 A7 126.40456 A8 121.01921 A9 122.38723 A10 114.92672 A11 119.69237 A12 119.6895 A13 120.26674 A14 120.17681 D1 0.24923 D2 0.30697 D3 -0.21826 D4 -179.95002 D5 -179.21505 D6 166.34596 D7 179.98351 D8 -0.67105 D9 -12.68954 D10 178.17734 D11 179.83154 D12 -179.79328 D13 179.67481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 estimate D2E/DX2 ! ! R2 R(1,6) 1.3915 estimate D2E/DX2 ! ! R3 R(1,16) 1.0858 estimate D2E/DX2 ! ! R4 R(2,3) 1.3945 estimate D2E/DX2 ! ! R5 R(2,15) 1.0856 estimate D2E/DX2 ! ! R6 R(3,4) 1.3887 estimate D2E/DX2 ! ! R7 R(3,14) 1.0859 estimate D2E/DX2 ! ! R8 R(4,5) 1.401 estimate D2E/DX2 ! ! R9 R(4,13) 1.086 estimate D2E/DX2 ! ! R10 R(5,6) 1.399 estimate D2E/DX2 ! ! R11 R(5,8) 1.4748 estimate D2E/DX2 ! ! R12 R(6,7) 1.0873 estimate D2E/DX2 ! ! R13 R(8,9) 1.3333 estimate D2E/DX2 ! ! R14 R(8,12) 1.0894 estimate D2E/DX2 ! ! R15 R(9,10) 1.0846 estimate D2E/DX2 ! ! R16 R(9,11) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0058 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1768 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.8173 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5492 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.2667 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.1827 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3203 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.9885 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.6895 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7469 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.5539 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.6924 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.3135 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.5601 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.1263 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.0578 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.8393 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.1017 estimate D2E/DX2 ! ! A19 A(5,8,9) 126.4046 estimate D2E/DX2 ! ! A20 A(5,8,12) 114.9267 estimate D2E/DX2 ! ! A21 A(9,8,12) 118.662 estimate D2E/DX2 ! ! A22 A(8,9,10) 121.0192 estimate D2E/DX2 ! ! A23 A(8,9,11) 122.3872 estimate D2E/DX2 ! ! A24 A(10,9,11) 116.5905 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2183 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.7933 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.6748 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0998 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.3703 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.95 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.7363 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.1565 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.2492 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.2739 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.8246 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.3015 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.307 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -178.745 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.8315 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.7796 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.8733 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 179.2529 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 178.1773 estimate D2E/DX2 ! ! D20 D(13,4,5,8) -1.6965 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.9067 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.5105 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -179.2151 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.3677 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -13.7812 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 167.1833 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 166.346 estimate D2E/DX2 ! ! D28 D(6,5,8,12) -12.6895 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 179.9835 estimate D2E/DX2 ! ! D30 D(5,8,9,11) -0.671 estimate D2E/DX2 ! ! D31 D(12,8,9,10) -1.0133 estimate D2E/DX2 ! ! D32 D(12,8,9,11) 178.3321 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391300 3 6 0 1.213111 0.000000 2.079021 4 6 0 2.414212 0.005215 1.381919 5 6 0 2.429274 0.016999 -0.018970 6 6 0 1.204961 0.004590 -0.695851 7 1 0 1.201798 0.005401 -1.783137 8 6 0 3.680671 0.039095 -0.799135 9 6 0 4.900249 0.306115 -0.331197 10 1 0 5.764492 0.297828 -0.986435 11 1 0 5.082665 0.551432 0.711041 12 1 0 3.563349 -0.172760 -1.861295 13 1 0 3.351677 -0.015540 1.929837 14 1 0 1.221473 -0.011918 3.164793 15 1 0 -0.937591 -0.006955 1.938469 16 1 0 -0.938634 -0.005327 -0.545798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391300 0.000000 3 C 2.407066 1.394488 0.000000 4 C 2.781753 2.414236 1.388748 0.000000 5 C 2.429408 2.809008 2.425058 1.401020 0.000000 6 C 1.391460 2.410011 2.774888 2.404042 1.399023 7 H 2.150331 3.394318 3.862178 3.389325 2.149213 8 C 3.766628 4.283325 3.791328 2.522314 1.474836 9 C 4.920959 5.203186 4.415636 3.034088 2.507347 10 H 5.855863 6.242732 5.495525 4.113284 3.484040 11 H 5.161700 5.157550 4.141123 2.805187 2.803395 12 H 4.023894 4.827699 4.591248 3.445378 2.171704 13 H 3.867590 3.394702 2.143820 1.086041 2.156325 14 H 3.392352 2.153466 1.085869 2.145124 3.405285 15 H 2.153320 1.085596 2.155301 3.397717 3.894602 16 H 1.085798 2.152536 3.394070 3.867529 3.408937 6 7 8 9 10 6 C 0.000000 7 H 1.087291 0.000000 8 C 2.478104 2.667247 0.000000 9 C 3.725459 3.984607 1.333280 0.000000 10 H 4.578183 4.640951 2.108159 1.084584 0.000000 11 H 4.161127 4.645450 2.123373 1.086148 1.846789 12 H 2.636610 2.369551 1.089418 2.087540 2.414925 13 H 3.391612 4.290524 2.749275 2.759314 3.797963 14 H 3.860714 4.947999 4.665081 5.084926 6.161790 15 H 3.395630 4.292725 5.368887 6.271345 7.318871 16 H 2.148863 2.472361 4.626460 5.851119 6.724430 11 12 13 14 15 11 H 0.000000 12 H 3.074035 0.000000 13 H 2.191630 3.800291 0.000000 14 H 4.609454 5.547235 2.462295 0.000000 15 H 6.169430 5.892721 4.289285 2.483033 0.000000 16 H 6.176218 4.693231 4.953346 4.293552 2.484268 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 1.774339 -1.041658 0.052754 2 6 0 2.252973 0.264679 0.042316 3 6 0 1.351770 1.326798 -0.023520 4 6 0 -0.014806 1.084666 -0.073158 5 6 0 -0.511389 -0.225219 -0.051632 6 6 0 0.404601 -1.281306 0.002290 7 1 0 0.033484 -2.303260 0.011415 8 6 0 -1.954463 -0.527669 -0.086303 9 6 0 -2.949193 0.336782 0.115865 10 1 0 -3.984825 0.018005 0.069277 11 1 0 -2.772623 1.383935 0.343925 12 1 0 -2.200425 -1.570372 -0.284050 13 1 0 -0.704651 1.920402 -0.144886 14 1 0 1.717982 2.348846 -0.043987 15 1 0 3.320897 0.456441 0.078161 16 1 0 2.467167 -1.876437 0.098476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1801234 1.5507034 1.1971217 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 320.4452045860 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.52D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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(RHF) = -307.584230076 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0017 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11460984D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5048900884D-01 E2= -0.1325507364D+00 alpha-beta T2 = 0.2713267071D+00 E2= -0.7436725223D+00 beta-beta T2 = 0.5048900884D-01 E2= -0.1325507364D+00 ANorm= 0.1171454107D+01 E2 = -0.1008773995D+01 EUMP2 = -0.30859300407166D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.34D-03 Max=8.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=1.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.33D-04 Max=5.81D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.03D-05 Max=1.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=9.83D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.38D-06 Max=8.29D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=2.21D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.38D-07 Max=9.85D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-07 Max=3.49D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.31D-08 Max=7.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-08 Max=3.71D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.54D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.66D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.41D-10 Max=1.62D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.76D-10 Max=1.97D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.83D-11 Max=3.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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 -- -11.24182 -11.23816 -11.23467 -11.23428 -11.23314 Alpha occ. eigenvalues -- -11.23270 -11.23238 -11.22656 -1.15357 -1.06582 Alpha occ. eigenvalues -- -1.01162 -0.98483 -0.84509 -0.82125 -0.76033 Alpha occ. eigenvalues -- -0.69453 -0.64819 -0.62807 -0.60423 -0.58162 Alpha occ. eigenvalues -- -0.57458 -0.52251 -0.50654 -0.48883 -0.48192 Alpha occ. eigenvalues -- -0.40333 -0.33278 -0.30024 Alpha virt. eigenvalues -- 0.11041 0.14633 0.22861 0.23747 0.25959 Alpha virt. eigenvalues -- 0.27078 0.30776 0.31263 0.32945 0.36238 Alpha virt. eigenvalues -- 0.37694 0.38705 0.44385 0.47417 0.47764 Alpha virt. eigenvalues -- 0.51881 0.53289 0.60334 0.63623 0.73024 Alpha virt. eigenvalues -- 0.74246 0.75710 0.77350 0.78304 0.79456 Alpha virt. eigenvalues -- 0.80684 0.82920 0.83188 0.84243 0.84485 Alpha virt. eigenvalues -- 0.85582 0.85907 0.90075 0.92794 0.94352 Alpha virt. eigenvalues -- 0.96719 1.02344 1.08766 1.10098 1.11295 Alpha virt. eigenvalues -- 1.11459 1.14183 1.15588 1.17027 1.20179 Alpha virt. eigenvalues -- 1.20999 1.22072 1.23308 1.26336 1.28112 Alpha virt. eigenvalues -- 1.30312 1.36821 1.41054 1.42777 1.48006 Alpha virt. eigenvalues -- 1.50715 1.52326 1.58010 1.69865 1.70764 Alpha virt. eigenvalues -- 1.71056 1.75165 1.77455 1.78132 1.79301 Alpha virt. eigenvalues -- 1.80332 1.96807 2.04231 2.09669 2.12181 Alpha virt. eigenvalues -- 2.16798 2.22891 2.25425 2.30042 2.31413 Alpha virt. eigenvalues -- 2.32996 2.38210 2.44451 2.45936 2.47677 Alpha virt. eigenvalues -- 2.49571 2.52430 2.56546 2.60434 2.64282 Alpha virt. eigenvalues -- 2.65985 2.71129 2.82946 2.89641 2.92988 Alpha virt. eigenvalues -- 2.97380 2.99612 3.02305 3.10339 3.11229 Alpha virt. eigenvalues -- 3.13118 3.23822 3.30973 3.53175 3.80972 Alpha virt. eigenvalues -- 4.50955 4.52718 4.54385 4.57335 4.67081 Alpha virt. eigenvalues -- 4.75644 4.85819 5.14638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890937 0.555382 -0.042373 -0.035736 -0.039362 0.539539 2 C 0.555382 4.896485 0.546774 -0.046915 -0.027735 -0.047192 3 C -0.042373 0.546774 4.893420 0.547631 -0.037634 -0.036903 4 C -0.035736 -0.046915 0.547631 4.926439 0.562482 -0.041383 5 C -0.039362 -0.027735 -0.037634 0.562482 4.709647 0.558898 6 C 0.539539 -0.047192 -0.036903 -0.041383 0.558898 4.943061 7 H -0.029146 0.002418 0.000133 0.002838 -0.035243 0.379843 8 C 0.003584 0.000117 0.003481 -0.043839 0.396805 -0.046232 9 C -0.000143 0.000019 0.000011 -0.010535 -0.045885 0.002636 10 H 0.000001 0.000000 0.000002 0.000155 0.001871 -0.000094 11 H 0.000000 -0.000003 0.000008 0.000975 -0.002942 0.000063 12 H 0.000167 -0.000003 -0.000087 0.002733 -0.043175 -0.001409 13 H 0.000101 0.002418 -0.030158 0.378078 -0.030749 0.002938 14 H 0.002411 -0.029763 0.381813 -0.029215 0.001650 0.000316 15 H -0.029950 0.381936 -0.030137 0.002410 0.000285 0.002414 16 H 0.381373 -0.029546 0.002435 0.000272 0.001671 -0.028836 7 8 9 10 11 12 1 C -0.029146 0.003584 -0.000143 0.000001 0.000000 0.000167 2 C 0.002418 0.000117 0.000019 0.000000 -0.000003 -0.000003 3 C 0.000133 0.003481 0.000011 0.000002 0.000008 -0.000087 4 C 0.002838 -0.043839 -0.010535 0.000155 0.000975 0.002733 5 C -0.035243 0.396805 -0.045885 0.001871 -0.002942 -0.043175 6 C 0.379843 -0.046232 0.002636 -0.000094 0.000063 -0.001409 7 H 0.477169 -0.001915 0.000120 -0.000011 0.000008 0.003493 8 C -0.001915 4.878072 0.638221 -0.033036 -0.043014 0.391363 9 C 0.000120 0.638221 5.074172 0.393134 0.393813 -0.037256 10 H -0.000011 -0.033036 0.393134 0.484298 -0.026250 -0.003263 11 H 0.000008 -0.043014 0.393813 -0.026250 0.494191 0.003101 12 H 0.003493 0.391363 -0.037256 -0.003263 0.003101 0.493980 13 H -0.000115 -0.002941 0.001932 -0.000038 0.001391 -0.000004 14 H 0.000011 -0.000107 0.000002 0.000000 0.000003 0.000002 15 H -0.000108 0.000004 0.000000 0.000000 0.000000 0.000000 16 H -0.001484 -0.000098 0.000001 0.000000 0.000000 -0.000005 13 14 15 16 1 C 0.000101 0.002411 -0.029950 0.381373 2 C 0.002418 -0.029763 0.381936 -0.029546 3 C -0.030158 0.381813 -0.030137 0.002435 4 C 0.378078 -0.029215 0.002410 0.000272 5 C -0.030749 0.001650 0.000285 0.001671 6 C 0.002938 0.000316 0.002414 -0.028836 7 H -0.000115 0.000011 -0.000108 -0.001484 8 C -0.002941 -0.000107 0.000004 -0.000098 9 C 0.001932 0.000002 0.000000 0.000001 10 H -0.000038 0.000000 0.000000 0.000000 11 H 0.001391 0.000003 0.000000 0.000000 12 H -0.000004 0.000002 0.000000 -0.000005 13 H 0.474179 -0.001397 -0.000107 0.000010 14 H -0.001397 0.473749 -0.001435 -0.000110 15 H -0.000107 -0.001435 0.474403 -0.001451 16 H 0.000010 -0.000110 -0.001451 0.473344 Mulliken charges: 1 1 C -0.196788 2 C -0.204392 3 C -0.198416 4 C -0.216390 5 C 0.029416 6 C -0.227657 7 H 0.201991 8 C -0.140465 9 C -0.410242 10 H 0.183230 11 H 0.178655 12 H 0.190366 13 H 0.204462 14 H 0.202071 15 H 0.201737 16 H 0.202424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005636 2 C -0.002655 3 C 0.003654 4 C -0.011929 5 C 0.029416 6 C -0.025666 8 C 0.049901 9 C -0.048358 Electronic spatial extent (au): = 984.3931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1424 Y= -0.0146 Z= -0.0121 Tot= 0.1437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3826 YY= -41.9126 ZZ= -53.0405 XY= -0.0033 XZ= 0.2290 YZ= 0.3651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3960 YY= 3.8660 ZZ= -7.2620 XY= -0.0033 XZ= 0.2290 YZ= 0.3651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1155 YYY= 0.0476 ZZZ= -0.0903 XYY= 0.7170 XXY= 0.1775 XXZ= 0.9886 XZZ= 0.1140 YZZ= -0.0067 YYZ= -0.2099 XYZ= -1.7639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.9054 YYYY= -302.1841 ZZZZ= -59.6065 XXXY= 1.6189 XXXZ= 1.0829 YYYX= 0.8402 YYYZ= 0.1905 ZZZX= 0.2503 ZZZY= 0.5148 XXYY= -199.4815 XXZZ= -193.4865 YYZZ= -71.5395 XXYZ= 3.5115 YYXZ= 0.5568 ZZXY= -0.1978 N-N= 3.204452045860D+02 E-N=-1.356558185302D+03 KE= 3.070665226885D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.001987232 -0.000039118 -0.001922890 2 6 -0.002213414 -0.000031450 0.001967083 3 6 -0.000634176 0.000128943 0.002551535 4 6 0.003166376 -0.000228214 0.001191380 5 6 0.005039879 0.000295101 -0.001814430 6 6 -0.000274148 0.000180452 -0.003007489 7 1 -0.000306228 0.000045172 -0.001242752 8 6 -0.012009169 -0.002402032 -0.002960352 9 6 0.009452766 0.002593756 0.004212424 10 1 0.000270798 -0.000033002 0.000143363 11 1 0.000623921 0.000081097 -0.000545339 12 1 0.000432725 -0.000317177 -0.000760107 13 1 0.000605465 -0.000209801 0.000916827 14 1 0.000007897 -0.000015822 0.001258143 15 1 -0.001086912 -0.000015268 0.000627450 16 1 -0.001088548 -0.000032636 -0.000614846 ------------------------------------------------------------------- Cartesian Forces: Max 0.012009169 RMS 0.002718091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011331486 RMS 0.001842821 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 --- 0.01099 0.01781 0.02066 0.02102 0.02147 Eigenvalues --- 0.02158 0.02180 0.02184 0.02194 0.02203 Eigenvalues --- 0.02208 0.02971 0.02972 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22000 0.22000 0.23470 Eigenvalues --- 0.25000 0.34880 0.35128 0.35168 0.35262 Eigenvalues --- 0.35274 0.35294 0.35303 0.35327 0.35446 Eigenvalues --- 0.42094 0.42334 0.45962 0.46240 0.46950 Eigenvalues --- 0.47352 0.58738 RFO step: Lambda=-5.34757398D-04 EMin= 1.09882151D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01754784 RMS(Int)= 0.00015658 Iteration 2 RMS(Cart)= 0.00021994 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 0.00426 0.00000 0.00898 0.00898 2.63815 R2 2.62948 0.00359 0.00000 0.00759 0.00759 2.63707 R3 2.05186 0.00125 0.00000 0.00354 0.00354 2.05540 R4 2.63520 0.00362 0.00000 0.00775 0.00775 2.64296 R5 2.05148 0.00126 0.00000 0.00355 0.00355 2.05503 R6 2.62435 0.00441 0.00000 0.00929 0.00929 2.63364 R7 2.05200 0.00126 0.00000 0.00356 0.00356 2.05556 R8 2.64754 0.00426 0.00000 0.00941 0.00941 2.65696 R9 2.05232 0.00099 0.00000 0.00280 0.00280 2.05512 R10 2.64377 0.00449 0.00000 0.00982 0.00982 2.65359 R11 2.78704 -0.00109 0.00000 -0.00310 -0.00310 2.78394 R12 2.05468 0.00124 0.00000 0.00354 0.00354 2.05822 R13 2.51953 0.01133 0.00000 0.01927 0.01927 2.53881 R14 2.05870 0.00076 0.00000 0.00216 0.00216 2.06087 R15 2.04957 0.00013 0.00000 0.00036 0.00036 2.04993 R16 2.05252 -0.00040 0.00000 -0.00113 -0.00113 2.05139 A1 2.09450 0.00009 0.00000 0.00025 0.00025 2.09475 A2 2.09748 -0.00006 0.00000 -0.00023 -0.00023 2.09725 A3 2.09121 -0.00003 0.00000 -0.00003 -0.00003 2.09118 A4 2.08653 -0.00004 0.00000 -0.00032 -0.00032 2.08621 A5 2.09905 0.00001 0.00000 0.00012 0.00012 2.09917 A6 2.09758 0.00002 0.00000 0.00019 0.00019 2.09778 A7 2.09999 0.00021 0.00000 0.00097 0.00097 2.10096 A8 2.09419 -0.00011 0.00000 -0.00051 -0.00051 2.09368 A9 2.08898 -0.00010 0.00000 -0.00048 -0.00048 2.08849 A10 2.10743 -0.00025 0.00000 -0.00099 -0.00099 2.10645 A11 2.08661 -0.00037 0.00000 -0.00264 -0.00264 2.08397 A12 2.08903 0.00063 0.00000 0.00359 0.00359 2.09261 A13 2.06496 -0.00005 0.00000 -0.00007 -0.00007 2.06489 A14 2.13908 0.00092 0.00000 0.00362 0.00362 2.14270 A15 2.07915 -0.00088 0.00000 -0.00356 -0.00356 2.07559 A16 2.11286 0.00003 0.00000 0.00012 0.00012 2.11298 A17 2.09159 -0.00033 0.00000 -0.00200 -0.00200 2.08959 A18 2.07872 0.00029 0.00000 0.00187 0.00187 2.08059 A19 2.20618 0.00046 0.00000 0.00207 0.00207 2.20824 A20 2.00585 0.00028 0.00000 0.00212 0.00212 2.00796 A21 2.07104 -0.00074 0.00000 -0.00422 -0.00422 2.06682 A22 2.11218 -0.00014 0.00000 -0.00085 -0.00085 2.11134 A23 2.13606 0.00081 0.00000 0.00504 0.00504 2.14110 A24 2.03489 -0.00067 0.00000 -0.00419 -0.00419 2.03069 D1 -0.00381 -0.00002 0.00000 -0.00081 -0.00081 -0.00462 D2 -3.13798 0.00000 0.00000 -0.00014 -0.00015 -3.13813 D3 3.13592 -0.00001 0.00000 -0.00055 -0.00055 3.13537 D4 0.00174 0.00000 0.00000 0.00012 0.00012 0.00186 D5 -0.00646 0.00003 0.00000 0.00099 0.00100 -0.00547 D6 -3.14072 0.00003 0.00000 0.00119 0.00119 -3.13953 D7 3.13699 0.00002 0.00000 0.00073 0.00073 3.13772 D8 0.00273 0.00002 0.00000 0.00093 0.00093 0.00366 D9 0.00435 -0.00002 0.00000 -0.00095 -0.00095 0.00340 D10 -3.12892 0.00003 0.00000 0.00168 0.00167 -3.12725 D11 3.13853 -0.00004 0.00000 -0.00162 -0.00162 3.13691 D12 0.00526 0.00002 0.00000 0.00101 0.00101 0.00627 D13 0.00536 0.00006 0.00000 0.00256 0.00256 0.00792 D14 -3.11969 0.00011 0.00000 0.00514 0.00514 -3.11455 D15 3.13865 0.00000 0.00000 -0.00006 -0.00006 3.13860 D16 0.01361 0.00005 0.00000 0.00253 0.00252 0.01613 D17 -0.01524 -0.00005 0.00000 -0.00234 -0.00234 -0.01758 D18 3.12855 0.00000 0.00000 0.00012 0.00013 3.12868 D19 3.10978 -0.00011 0.00000 -0.00499 -0.00499 3.10479 D20 -0.02961 -0.00006 0.00000 -0.00252 -0.00252 -0.03213 D21 0.01582 0.00001 0.00000 0.00058 0.00058 0.01640 D22 -3.13305 0.00000 0.00000 0.00037 0.00037 -3.13268 D23 -3.12789 -0.00004 0.00000 -0.00179 -0.00179 -3.12968 D24 0.00642 -0.00004 0.00000 -0.00200 -0.00200 0.00442 D25 -0.24053 -0.00041 0.00000 -0.03364 -0.03364 -0.27417 D26 2.91790 -0.00036 0.00000 -0.03132 -0.03131 2.88658 D27 2.90328 -0.00036 0.00000 -0.03116 -0.03116 2.87212 D28 -0.22147 -0.00031 0.00000 -0.02884 -0.02883 -0.25031 D29 3.14130 -0.00007 0.00000 -0.00176 -0.00176 3.13955 D30 -0.01171 -0.00007 0.00000 -0.00179 -0.00179 -0.01350 D31 -0.01769 -0.00011 0.00000 -0.00410 -0.00410 -0.02178 D32 3.11248 -0.00011 0.00000 -0.00413 -0.00413 3.10835 Item Value Threshold Converged? Maximum Force 0.011331 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.083064 0.001800 NO RMS Displacement 0.017588 0.001200 NO Predicted change in Energy=-2.687403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004499 0.006901 -0.002495 2 6 0 -0.007407 0.002934 1.393548 3 6 0 1.208035 -0.005667 2.085419 4 6 0 2.415305 -0.006175 1.389145 5 6 0 2.432970 0.011497 -0.016634 6 6 0 1.205224 0.007877 -0.698143 7 1 0 1.201878 0.012927 -1.787287 8 6 0 3.681645 0.027745 -0.798204 9 6 0 4.909319 0.320690 -0.337838 10 1 0 5.771276 0.303142 -0.996218 11 1 0 5.097696 0.595388 0.695346 12 1 0 3.566993 -0.208863 -1.856599 13 1 0 3.350867 -0.038539 1.942663 14 1 0 1.213873 -0.022322 3.173029 15 1 0 -0.947717 -0.001092 1.939807 16 1 0 -0.943748 0.007734 -0.550978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396051 0.000000 3 C 2.414494 1.398592 0.000000 4 C 2.791466 2.422733 1.393664 0.000000 5 C 2.437514 2.818533 2.432979 1.406001 0.000000 6 C 1.395477 2.417781 2.783596 2.412730 1.404218 7 H 2.154267 3.402967 3.872756 3.400366 2.156572 8 C 3.771107 4.291095 3.799361 2.527699 1.473196 9 C 4.935233 5.222343 4.436011 3.051134 2.516163 10 H 5.868119 6.260534 5.514981 4.128944 3.491265 11 H 5.183212 5.186575 4.174091 2.835217 2.819328 12 H 4.029864 4.835767 4.598421 3.449974 2.172564 13 H 3.878683 3.403124 2.147833 1.087523 2.164228 14 H 3.401357 2.158406 1.087753 2.150800 3.414863 15 H 2.159227 1.087473 2.160669 3.407810 3.906004 16 H 1.087669 2.158226 3.403078 3.879112 3.418737 6 7 8 9 10 6 C 0.000000 7 H 1.089161 0.000000 8 C 2.478522 2.669785 0.000000 9 C 3.734702 3.992586 1.343479 0.000000 10 H 4.585288 4.646441 2.116981 1.084777 0.000000 11 H 4.175922 4.656192 2.134973 1.085548 1.844047 12 H 2.639498 2.376502 1.090563 2.094970 2.421006 13 H 3.402910 4.305036 2.761551 2.785410 3.822585 14 H 3.871299 4.960456 4.675799 5.108833 6.185343 15 H 3.404998 4.302580 5.378525 6.292542 7.338779 16 H 2.154005 2.476328 4.632040 5.865302 6.736250 11 12 13 14 15 11 H 0.000000 12 H 3.082579 0.000000 13 H 2.238096 3.809214 0.000000 14 H 4.648070 5.555999 2.465929 0.000000 15 H 6.200927 5.902412 4.298748 2.488726 0.000000 16 H 6.196589 4.700888 4.966297 4.304005 2.490804 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 1.776198 -1.047369 0.058705 2 6 0 2.260326 0.261999 0.047134 3 6 0 1.359540 1.329412 -0.025486 4 6 0 -0.012446 1.091150 -0.081910 5 6 0 -0.514378 -0.221976 -0.057328 6 6 0 0.402062 -1.284167 0.003638 7 1 0 0.029539 -2.307579 0.014897 8 6 0 -1.955336 -0.525687 -0.098593 9 6 0 -2.960834 0.335338 0.130639 10 1 0 -3.995214 0.013469 0.074085 11 1 0 -2.793565 1.376110 0.389929 12 1 0 -2.202121 -1.563911 -0.323351 13 1 0 -0.697433 1.931875 -0.163636 14 1 0 1.729715 2.351983 -0.048450 15 1 0 3.330488 0.451185 0.086642 16 1 0 2.467785 -1.885338 0.109094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1454788 1.5408150 1.1903726 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 319.4767295739 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.68D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000295 0.000083 0.000435 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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(RHF) = -307.583204039 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11206468D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5072137649D-01 E2= -0.1326325810D+00 alpha-beta T2 = 0.2729256140D+00 E2= -0.7447972769D+00 beta-beta T2 = 0.5072137649D-01 E2= -0.1326325810D+00 ANorm= 0.1172334580D+01 E2 = -0.1010062439D+01 EUMP2 = -0.30859326647817D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=5.96D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.19D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.49D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=2.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.39D-06 Max=7.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.53D-07 Max=1.04D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.76D-07 Max=3.76D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.93D-08 Max=3.89D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.70D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.76D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-10 Max=1.99D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.24D-11 Max=3.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000447600 0.000051925 -0.000029909 2 6 0.000392033 -0.000013119 0.000067621 3 6 -0.000310453 0.000061108 -0.000496555 4 6 -0.000139688 -0.000211214 -0.000348414 5 6 0.000984448 0.000227687 0.000219160 6 6 -0.000378559 0.000139971 0.000292140 7 1 -0.000008276 0.000016888 0.000144984 8 6 -0.000964336 -0.000164429 0.000353174 9 6 -0.000462287 0.000223980 -0.000005621 10 1 -0.000140946 -0.000104240 -0.000201414 11 1 -0.000265064 0.000019324 0.000129681 12 1 0.000550300 -0.000160338 0.000105701 13 1 0.000069451 -0.000067067 -0.000121457 14 1 0.000033907 0.000000679 -0.000109614 15 1 0.000105334 -0.000006623 -0.000068294 16 1 0.000086537 -0.000014533 0.000068819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984448 RMS 0.000293781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001291357 RMS 0.000297848 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-04 DEPred=-2.69D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 5.0454D-01 2.1407D-01 Trust test= 9.76D-01 RLast= 7.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00973 0.01782 0.02063 0.02101 0.02145 Eigenvalues --- 0.02158 0.02179 0.02184 0.02193 0.02203 Eigenvalues --- 0.02208 0.02968 0.02972 0.15737 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16197 0.21964 0.22000 0.22124 0.23466 Eigenvalues --- 0.25191 0.34234 0.34897 0.35157 0.35262 Eigenvalues --- 0.35278 0.35298 0.35318 0.35446 0.35617 Eigenvalues --- 0.42153 0.42365 0.45880 0.46868 0.46924 Eigenvalues --- 0.50097 0.63887 RFO step: Lambda=-4.72389262D-05 EMin= 9.72701775D-03 Quartic linear search produced a step of -0.01318. Iteration 1 RMS(Cart)= 0.01383182 RMS(Int)= 0.00010906 Iteration 2 RMS(Cart)= 0.00015168 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00032 -0.00012 0.00021 0.00009 2.63824 R2 2.63707 -0.00060 -0.00010 -0.00050 -0.00060 2.63647 R3 2.05540 -0.00011 -0.00005 0.00004 0.00000 2.05539 R4 2.64296 -0.00060 -0.00010 -0.00051 -0.00061 2.64234 R5 2.05503 -0.00013 -0.00005 0.00000 -0.00005 2.05498 R6 2.63364 -0.00034 -0.00012 0.00020 0.00008 2.63372 R7 2.05556 -0.00011 -0.00005 0.00004 0.00000 2.05555 R8 2.65696 -0.00075 -0.00012 -0.00071 -0.00083 2.65613 R9 2.05512 0.00000 -0.00004 0.00028 0.00024 2.05536 R10 2.65359 -0.00020 -0.00013 0.00055 0.00042 2.65401 R11 2.78394 -0.00129 0.00004 -0.00393 -0.00389 2.78005 R12 2.05822 -0.00014 -0.00005 -0.00006 -0.00011 2.05811 R13 2.53881 -0.00079 -0.00025 0.00057 0.00032 2.53913 R14 2.06087 -0.00013 -0.00003 -0.00014 -0.00017 2.06069 R15 2.04993 0.00001 0.00000 0.00007 0.00006 2.05000 R16 2.05139 0.00008 0.00001 0.00012 0.00013 2.05152 A1 2.09475 -0.00001 0.00000 0.00002 0.00002 2.09477 A2 2.09725 -0.00001 0.00000 -0.00012 -0.00012 2.09714 A3 2.09118 0.00002 0.00000 0.00010 0.00010 2.09128 A4 2.08621 -0.00002 0.00000 -0.00011 -0.00010 2.08611 A5 2.09917 0.00000 0.00000 0.00001 0.00001 2.09918 A6 2.09778 0.00001 0.00000 0.00009 0.00009 2.09787 A7 2.10096 0.00006 -0.00001 0.00033 0.00031 2.10127 A8 2.09368 0.00001 0.00001 0.00005 0.00005 2.09374 A9 2.08849 -0.00007 0.00001 -0.00038 -0.00038 2.08811 A10 2.10645 -0.00005 0.00001 -0.00035 -0.00034 2.10611 A11 2.08397 0.00017 0.00003 0.00075 0.00078 2.08475 A12 2.09261 -0.00012 -0.00005 -0.00041 -0.00045 2.09216 A13 2.06489 0.00007 0.00000 0.00027 0.00027 2.06517 A14 2.14270 -0.00039 -0.00005 -0.00118 -0.00123 2.14147 A15 2.07559 0.00032 0.00005 0.00091 0.00096 2.07654 A16 2.11298 -0.00005 0.00000 -0.00018 -0.00018 2.11280 A17 2.08959 0.00002 0.00003 -0.00016 -0.00013 2.08946 A18 2.08059 0.00004 -0.00002 0.00033 0.00031 2.08090 A19 2.20824 -0.00085 -0.00003 -0.00359 -0.00362 2.20463 A20 2.00796 0.00095 -0.00003 0.00534 0.00531 2.01328 A21 2.06682 -0.00010 0.00006 -0.00176 -0.00171 2.06512 A22 2.11134 -0.00017 0.00001 -0.00112 -0.00111 2.11023 A23 2.14110 -0.00021 -0.00007 -0.00077 -0.00084 2.14026 A24 2.03069 0.00037 0.00006 0.00189 0.00195 2.03264 D1 -0.00462 0.00000 0.00001 -0.00004 -0.00003 -0.00465 D2 -3.13813 0.00001 0.00000 0.00033 0.00033 -3.13780 D3 3.13537 -0.00001 0.00001 -0.00036 -0.00036 3.13501 D4 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D5 -0.00547 -0.00001 -0.00001 -0.00041 -0.00042 -0.00589 D6 -3.13953 0.00001 -0.00002 0.00076 0.00074 -3.13879 D7 3.13772 0.00000 -0.00001 -0.00009 -0.00010 3.13762 D8 0.00366 0.00002 -0.00001 0.00108 0.00107 0.00472 D9 0.00340 0.00000 0.00001 -0.00025 -0.00024 0.00316 D10 -3.12725 0.00001 -0.00002 0.00069 0.00067 -3.12658 D11 3.13691 -0.00001 0.00002 -0.00062 -0.00060 3.13631 D12 0.00627 0.00001 -0.00001 0.00032 0.00031 0.00658 D13 0.00792 0.00002 -0.00003 0.00100 0.00097 0.00889 D14 -3.11455 0.00003 -0.00007 0.00177 0.00170 -3.11284 D15 3.13860 0.00000 0.00000 0.00007 0.00007 3.13866 D16 0.01613 0.00001 -0.00003 0.00084 0.00080 0.01693 D17 -0.01758 -0.00003 0.00003 -0.00142 -0.00139 -0.01898 D18 3.12868 -0.00003 0.00000 -0.00156 -0.00156 3.12712 D19 3.10479 -0.00004 0.00007 -0.00218 -0.00212 3.10267 D20 -0.03213 -0.00004 0.00003 -0.00232 -0.00229 -0.03442 D21 0.01640 0.00002 -0.00001 0.00113 0.00113 0.01753 D22 -3.13268 0.00000 0.00000 -0.00003 -0.00003 -3.13272 D23 -3.12968 0.00003 0.00002 0.00126 0.00129 -3.12839 D24 0.00442 0.00000 0.00003 0.00010 0.00013 0.00455 D25 -0.27417 -0.00028 0.00044 -0.02810 -0.02766 -0.30183 D26 2.88658 -0.00027 0.00041 -0.02733 -0.02691 2.85967 D27 2.87212 -0.00029 0.00041 -0.02824 -0.02783 2.84429 D28 -0.25031 -0.00027 0.00038 -0.02747 -0.02709 -0.27740 D29 3.13955 -0.00003 0.00002 -0.00090 -0.00088 3.13867 D30 -0.01350 -0.00002 0.00002 -0.00075 -0.00073 -0.01423 D31 -0.02178 -0.00003 0.00005 -0.00163 -0.00158 -0.02336 D32 3.10835 -0.00003 0.00005 -0.00148 -0.00143 3.10693 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.065788 0.001800 NO RMS Displacement 0.013833 0.001200 NO Predicted change in Energy=-2.381945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003479 0.013917 -0.002423 2 6 0 -0.005655 0.006769 1.393656 3 6 0 1.209878 -0.010525 2.084547 4 6 0 2.416929 -0.016798 1.387838 5 6 0 2.433766 0.004862 -0.017455 6 6 0 1.205566 0.009442 -0.698601 7 1 0 1.201502 0.017708 -1.787668 8 6 0 3.681217 0.017235 -0.797176 9 6 0 4.903837 0.332383 -0.337534 10 1 0 5.768293 0.309730 -0.992529 11 1 0 5.083753 0.630202 0.690816 12 1 0 3.575479 -0.240738 -1.851405 13 1 0 3.352968 -0.057505 1.940247 14 1 0 1.216374 -0.030334 3.172099 15 1 0 -0.945652 0.006660 1.940419 16 1 0 -0.943068 0.021167 -0.550271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.414182 1.398267 0.000000 4 C 2.791441 2.422706 1.393706 0.000000 5 C 2.437308 2.818158 2.432397 1.405561 0.000000 6 C 1.395161 2.417561 2.783223 2.412741 1.404441 7 H 2.153855 3.402671 3.872327 3.400337 2.156917 8 C 3.769433 4.288692 3.796395 2.524652 1.471139 9 C 4.929044 5.215952 4.430508 3.046892 2.512165 10 H 5.863545 6.254929 5.509093 4.123640 3.487518 11 H 5.171104 5.175396 4.166525 2.831325 2.813384 12 H 4.036400 4.839030 4.597912 3.447476 2.174213 13 H 3.878763 3.403416 2.148457 1.087649 2.163659 14 H 3.401116 2.158146 1.087752 2.150605 3.414167 15 H 2.159254 1.087448 2.160411 3.407763 3.905604 16 H 1.087667 2.158195 3.402712 3.879084 3.418650 6 7 8 9 10 6 C 0.000000 7 H 1.089106 0.000000 8 C 2.477625 2.670217 0.000000 9 C 3.729862 3.988633 1.343648 0.000000 10 H 4.582035 4.644685 2.116507 1.084811 0.000000 11 H 4.166072 4.646493 2.134703 1.085619 1.845250 12 H 2.647270 2.388854 1.090473 2.093994 2.418495 13 H 3.402842 4.304859 2.758045 2.783073 3.817044 14 H 3.870920 4.960022 4.672564 5.103574 6.178975 15 H 3.404728 4.302212 5.376100 6.285833 7.332878 16 H 2.153780 2.475953 4.630874 5.859046 6.732105 11 12 13 14 15 11 H 0.000000 12 H 3.081609 0.000000 13 H 2.242685 3.802593 0.000000 14 H 4.642165 5.553850 2.466421 0.000000 15 H 6.189026 5.905909 4.299099 2.488526 0.000000 16 H 6.183348 4.709439 4.966367 4.303707 2.490734 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 1.774761 -1.047356 0.064554 2 6 0 2.258797 0.262085 0.051628 3 6 0 1.358321 1.328839 -0.027929 4 6 0 -0.013445 1.090520 -0.090206 5 6 0 -0.515049 -0.222218 -0.063463 6 6 0 0.401230 -1.284452 0.003973 7 1 0 0.028921 -2.307862 0.017025 8 6 0 -1.954159 -0.524148 -0.108739 9 6 0 -2.955822 0.334918 0.144378 10 1 0 -3.991270 0.017413 0.082296 11 1 0 -2.782917 1.368275 0.428710 12 1 0 -2.207307 -1.555418 -0.356787 13 1 0 -0.698623 1.930546 -0.178912 14 1 0 1.728339 2.351424 -0.052622 15 1 0 3.328736 0.451513 0.095120 16 1 0 2.466327 -1.885021 0.119998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1415359 1.5432016 1.1925850 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 319.5852400816 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.68D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000052 0.000100 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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(RHF) = -307.583196179 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11188358D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5072282741D-01 E2= -0.1326522063D+00 alpha-beta T2 = 0.2728942515D+00 E2= -0.7448076716D+00 beta-beta T2 = 0.5072282741D-01 E2= -0.1326522063D+00 ANorm= 0.1172322441D+01 E2 = -0.1010112084D+01 EUMP2 = -0.30859330826326D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.36D-03 Max=8.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=5.96D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.20D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.48D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.37D-06 Max=8.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=2.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.54D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.77D-07 Max=3.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.55D-08 Max=7.29D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-08 Max=3.89D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.80D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.77D-09 Max=3.04D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.82D-10 Max=1.61D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.91D-10 Max=2.02D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.38D-11 Max=3.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000254751 0.000039867 0.000024138 2 6 0.000275937 -0.000013595 0.000001478 3 6 -0.000156227 0.000068392 -0.000230592 4 6 -0.000147936 -0.000196035 -0.000099659 5 6 -0.000228191 0.000192706 0.000193336 6 6 -0.000214020 0.000131891 0.000288121 7 1 0.000047360 -0.000006358 0.000110777 8 6 0.000548430 -0.000056662 0.000058449 9 6 -0.000488009 0.000113365 -0.000205199 10 1 -0.000043017 -0.000041978 -0.000043758 11 1 -0.000197446 0.000047476 0.000037025 12 1 0.000182630 -0.000164874 0.000110602 13 1 -0.000019647 -0.000092428 -0.000151075 14 1 0.000008498 -0.000009669 -0.000097128 15 1 0.000094098 -0.000004825 -0.000057842 16 1 0.000082789 -0.000007271 0.000061330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548430 RMS 0.000168876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000707476 RMS 0.000175958 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.18D-05 DEPred=-2.38D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 5.0454D-01 1.6701D-01 Trust test= 1.75D+00 RLast= 5.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00171 0.01784 0.02065 0.02092 0.02144 Eigenvalues --- 0.02160 0.02179 0.02185 0.02193 0.02203 Eigenvalues --- 0.02208 0.02962 0.02980 0.15815 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16022 Eigenvalues --- 0.17026 0.21663 0.22000 0.22192 0.23543 Eigenvalues --- 0.24866 0.34887 0.35145 0.35261 0.35277 Eigenvalues --- 0.35298 0.35316 0.35413 0.35447 0.42128 Eigenvalues --- 0.42251 0.44588 0.46652 0.46907 0.48122 Eigenvalues --- 0.51119 0.61788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21080137D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.16070 -3.16070 Iteration 1 RMS(Cart)= 0.08926044 RMS(Int)= 0.00451518 Iteration 2 RMS(Cart)= 0.00640667 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00001960 RMS(Int)= 0.00001366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 -0.00024 0.00029 0.00067 0.00096 2.63920 R2 2.63647 -0.00037 -0.00189 -0.00032 -0.00220 2.63427 R3 2.05539 -0.00010 -0.00001 -0.00008 -0.00009 2.05530 R4 2.64234 -0.00041 -0.00194 -0.00074 -0.00268 2.63967 R5 2.05498 -0.00011 -0.00015 -0.00013 -0.00028 2.05470 R6 2.63372 -0.00027 0.00025 0.00054 0.00079 2.63451 R7 2.05555 -0.00010 -0.00001 -0.00001 -0.00002 2.05554 R8 2.65613 -0.00039 -0.00263 0.00010 -0.00253 2.65360 R9 2.05536 -0.00009 0.00075 -0.00038 0.00038 2.05574 R10 2.65401 -0.00027 0.00133 0.00036 0.00169 2.65570 R11 2.78005 0.00002 -0.01228 0.00260 -0.00969 2.77036 R12 2.05811 -0.00011 -0.00033 -0.00010 -0.00044 2.05768 R13 2.53913 -0.00071 0.00101 0.00085 0.00186 2.54098 R14 2.06069 -0.00009 -0.00054 -0.00019 -0.00073 2.05996 R15 2.05000 -0.00001 0.00020 -0.00002 0.00018 2.05018 R16 2.05152 0.00002 0.00042 -0.00029 0.00013 2.05165 A1 2.09477 0.00001 0.00006 0.00029 0.00034 2.09511 A2 2.09714 -0.00002 -0.00037 -0.00039 -0.00076 2.09637 A3 2.09128 0.00001 0.00031 0.00010 0.00041 2.09169 A4 2.08611 0.00001 -0.00032 0.00017 -0.00015 2.08596 A5 2.09918 -0.00001 0.00002 -0.00014 -0.00012 2.09906 A6 2.09787 0.00000 0.00029 -0.00005 0.00024 2.09811 A7 2.10127 -0.00003 0.00100 -0.00057 0.00042 2.10169 A8 2.09374 0.00002 0.00017 0.00032 0.00048 2.09422 A9 2.08811 0.00000 -0.00120 0.00021 -0.00100 2.08712 A10 2.10611 0.00004 -0.00108 0.00060 -0.00049 2.10562 A11 2.08475 0.00010 0.00248 0.00136 0.00383 2.08858 A12 2.09216 -0.00014 -0.00144 -0.00204 -0.00348 2.08868 A13 2.06517 -0.00001 0.00087 -0.00037 0.00049 2.06565 A14 2.14147 -0.00032 -0.00388 -0.00319 -0.00707 2.13440 A15 2.07654 0.00033 0.00302 0.00355 0.00657 2.08312 A16 2.11280 -0.00002 -0.00058 -0.00024 -0.00083 2.11196 A17 2.08946 0.00006 -0.00042 0.00094 0.00052 2.08997 A18 2.08090 -0.00004 0.00097 -0.00072 0.00025 2.08114 A19 2.20463 -0.00045 -0.01144 -0.00483 -0.01629 2.18834 A20 2.01328 0.00038 0.01680 0.00433 0.02112 2.03440 A21 2.06512 0.00007 -0.00540 0.00037 -0.00504 2.06007 A22 2.11023 0.00004 -0.00350 0.00162 -0.00188 2.10835 A23 2.14026 -0.00022 -0.00265 -0.00341 -0.00606 2.13420 A24 2.03264 0.00018 0.00616 0.00173 0.00788 2.04053 D1 -0.00465 0.00000 -0.00009 -0.00096 -0.00105 -0.00570 D2 -3.13780 0.00001 0.00104 0.00146 0.00251 -3.13530 D3 3.13501 -0.00001 -0.00113 -0.00206 -0.00319 3.13182 D4 0.00186 0.00000 0.00000 0.00036 0.00037 0.00223 D5 -0.00589 -0.00002 -0.00134 -0.00263 -0.00397 -0.00986 D6 -3.13879 0.00000 0.00234 0.00046 0.00280 -3.13599 D7 3.13762 -0.00001 -0.00031 -0.00152 -0.00183 3.13579 D8 0.00472 0.00001 0.00337 0.00156 0.00494 0.00966 D9 0.00316 0.00000 -0.00076 0.00061 -0.00014 0.00301 D10 -3.12658 0.00002 0.00210 0.00478 0.00689 -3.11969 D11 3.13631 -0.00001 -0.00189 -0.00181 -0.00370 3.13262 D12 0.00658 0.00001 0.00097 0.00235 0.00333 0.00991 D13 0.00889 0.00002 0.00306 0.00332 0.00637 0.01526 D14 -3.11284 0.00004 0.00539 0.00810 0.01350 -3.09934 D15 3.13866 0.00000 0.00021 -0.00083 -0.00062 3.13804 D16 0.01693 0.00002 0.00254 0.00396 0.00651 0.02344 D17 -0.01898 -0.00004 -0.00440 -0.00673 -0.01112 -0.03010 D18 3.12712 -0.00003 -0.00495 -0.00435 -0.00930 3.11781 D19 3.10267 -0.00006 -0.00669 -0.01150 -0.01817 3.08450 D20 -0.03442 -0.00005 -0.00724 -0.00912 -0.01635 -0.05077 D21 0.01753 0.00004 0.00356 0.00640 0.00996 0.02749 D22 -3.13272 0.00002 -0.00011 0.00333 0.00323 -3.12949 D23 -3.12839 0.00003 0.00407 0.00409 0.00816 -3.12023 D24 0.00455 0.00001 0.00040 0.00103 0.00142 0.00597 D25 -0.30183 -0.00030 -0.08743 -0.09587 -0.18333 -0.48516 D26 2.85967 -0.00026 -0.08507 -0.08798 -0.17301 2.68666 D27 2.84429 -0.00029 -0.08797 -0.09347 -0.18148 2.66281 D28 -0.27740 -0.00025 -0.08561 -0.08558 -0.17115 -0.44855 D29 3.13867 0.00000 -0.00277 0.00142 -0.00139 3.13729 D30 -0.01423 -0.00004 -0.00230 -0.00416 -0.00649 -0.02072 D31 -0.02336 -0.00004 -0.00498 -0.00664 -0.01158 -0.03494 D32 3.10693 -0.00008 -0.00451 -0.01222 -0.01669 3.09024 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.421551 0.001800 NO RMS Displacement 0.089467 0.001200 NO Predicted change in Energy=-1.125865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004444 0.060142 -0.001504 2 6 0 0.001946 0.032006 1.394816 3 6 0 1.214724 -0.043250 2.083802 4 6 0 2.421162 -0.086497 1.386510 5 6 0 2.438966 -0.036823 -0.016721 6 6 0 1.211214 0.020127 -0.698155 7 1 0 1.207819 0.047606 -1.786678 8 6 0 3.687400 -0.050350 -0.785111 9 6 0 4.874594 0.406878 -0.349746 10 1 0 5.754943 0.356543 -0.981789 11 1 0 4.999356 0.853277 0.632028 12 1 0 3.630201 -0.441010 -1.801183 13 1 0 3.356154 -0.184869 1.933801 14 1 0 1.220828 -0.086217 3.170679 15 1 0 -0.937419 0.057139 1.941788 16 1 0 -0.934624 0.109472 -0.547973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396606 0.000000 3 C 2.413289 1.396851 0.000000 4 C 2.790808 2.422131 1.394123 0.000000 5 C 2.436499 2.817133 2.431256 1.404223 0.000000 6 C 1.393994 2.417230 2.782681 2.412710 1.405336 7 H 2.152932 3.402393 3.871552 3.399898 2.157684 8 C 3.767017 4.282690 3.787458 2.514081 1.466013 9 C 4.894881 5.189097 4.418079 3.045871 2.498012 10 H 5.840980 6.233020 5.492838 4.113297 3.475888 11 H 5.097016 5.121565 4.151487 2.845962 2.787248 12 H 4.078739 4.858229 4.591933 3.427658 2.183281 13 H 3.878066 3.404152 2.151344 1.087849 2.160484 14 H 3.400552 2.157159 1.087743 2.150363 3.412596 15 H 2.159513 1.087298 2.159159 3.407203 3.904428 16 H 1.087617 2.158147 3.401361 3.878393 3.418295 6 7 8 9 10 6 C 0.000000 7 H 1.088875 0.000000 8 C 2.478714 2.676015 0.000000 9 C 3.700178 3.954629 1.344630 0.000000 10 H 4.564985 4.628134 2.116359 1.084908 0.000000 11 H 4.100432 4.568916 2.132147 1.085688 1.849881 12 H 2.698298 2.471213 1.090086 2.091434 2.412887 13 H 3.401468 4.302483 2.742317 2.805426 3.814182 14 H 3.870307 4.959180 4.661924 5.097700 6.164188 15 H 3.404012 4.301581 5.369961 6.257232 7.309217 16 H 2.152942 2.475536 4.630862 5.820203 6.708170 11 12 13 14 15 11 H 0.000000 12 H 3.077381 0.000000 13 H 2.339331 3.753773 0.000000 14 H 4.648082 5.536277 2.469659 0.000000 15 H 6.131444 5.926309 4.300396 2.487722 0.000000 16 H 6.095717 4.765627 4.965543 4.302632 2.490312 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 1.761263 -1.053338 0.100214 2 6 0 2.253144 0.253650 0.081757 3 6 0 1.362349 1.322539 -0.041352 4 6 0 -0.008711 1.090791 -0.141683 5 6 0 -0.518260 -0.217131 -0.102421 6 6 0 0.389976 -1.284342 0.003101 7 1 0 0.011284 -2.305045 0.023261 8 6 0 -1.954767 -0.500539 -0.175370 9 6 0 -2.933241 0.326481 0.232868 10 1 0 -3.976001 0.041769 0.140054 11 1 0 -2.725863 1.293781 0.680131 12 1 0 -2.239769 -1.475854 -0.570115 13 1 0 -0.688096 1.929596 -0.276799 14 1 0 1.738598 2.342511 -0.077114 15 1 0 3.322470 0.437806 0.151374 16 1 0 2.446861 -1.893230 0.186517 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1108001 1.5490827 1.2032470 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 319.8759298792 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001898 -0.000295 0.002117 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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(RHF) = -307.583019411 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11065345D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5073201039D-01 E2= -0.1327217013D+00 alpha-beta T2 = 0.2728487467D+00 E2= -0.7449290525D+00 beta-beta T2 = 0.5073201039D-01 E2= -0.1327217013D+00 ANorm= 0.1172310866D+01 E2 = -0.1010372455D+01 EUMP2 = -0.30859339186597D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.35D-03 Max=8.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=5.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.22D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=3.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.37D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.68D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-07 Max=3.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.66D-08 Max=7.46D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.94D-08 Max=3.72D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.49D-09 Max=9.89D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-09 Max=3.71D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.59D-10 Max=1.47D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-10 Max=2.35D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.99D-11 Max=4.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000332504 0.000001898 0.000285162 2 6 -0.000049812 -0.000058583 -0.000285959 3 6 0.000213803 -0.000084651 0.000608001 4 6 0.000258763 -0.000096494 0.000321025 5 6 -0.004017791 -0.000127575 0.000430745 6 6 0.000663635 0.000096002 0.000006993 7 1 0.000099729 -0.000050551 -0.000040147 8 6 0.005351351 0.000971760 -0.000956639 9 6 -0.001444641 -0.000622745 -0.000646334 10 1 0.000237900 0.000258422 0.000361633 11 1 -0.000022647 -0.000147512 0.000192759 12 1 -0.001085698 -0.000434857 0.000068993 13 1 0.000129775 0.000220356 -0.000269546 14 1 -0.000068779 -0.000003328 -0.000058839 15 1 0.000006352 0.000056508 -0.000016230 16 1 0.000060565 0.000021352 -0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351351 RMS 0.001049987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003098841 RMS 0.000508929 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= -8.36D-05 DEPred=-1.13D-04 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0763D+00 Trust test= 7.43D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.01786 0.02066 0.02106 0.02149 Eigenvalues --- 0.02168 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02209 0.02971 0.03005 0.15813 0.15993 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16054 Eigenvalues --- 0.17721 0.21803 0.22002 0.22186 0.23616 Eigenvalues --- 0.25178 0.34871 0.35121 0.35243 0.35272 Eigenvalues --- 0.35299 0.35317 0.35351 0.35446 0.42219 Eigenvalues --- 0.42305 0.45079 0.46453 0.46828 0.47253 Eigenvalues --- 0.53701 0.63647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.86927452D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70493 -0.16445 0.45952 Iteration 1 RMS(Cart)= 0.02561764 RMS(Int)= 0.00036183 Iteration 2 RMS(Cart)= 0.00051358 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63920 0.00009 -0.00032 0.00023 -0.00010 2.63910 R2 2.63427 0.00035 0.00092 -0.00004 0.00089 2.63516 R3 2.05530 -0.00005 0.00003 -0.00008 -0.00005 2.05525 R4 2.63967 0.00030 0.00107 -0.00005 0.00102 2.64069 R5 2.05470 -0.00001 0.00011 -0.00004 0.00006 2.05476 R6 2.63451 0.00006 -0.00027 0.00019 -0.00008 2.63443 R7 2.05554 -0.00006 0.00001 -0.00009 -0.00009 2.05545 R8 2.65360 0.00020 0.00113 -0.00045 0.00067 2.65427 R9 2.05574 -0.00004 -0.00022 0.00017 -0.00005 2.05569 R10 2.65570 -0.00066 -0.00069 -0.00054 -0.00124 2.65446 R11 2.77036 0.00310 0.00464 0.00196 0.00660 2.77696 R12 2.05768 0.00004 0.00018 0.00000 0.00017 2.05785 R13 2.54098 -0.00129 -0.00069 -0.00107 -0.00177 2.53921 R14 2.05996 0.00015 0.00029 0.00014 0.00043 2.06040 R15 2.05018 -0.00003 -0.00008 0.00001 -0.00008 2.05010 R16 2.05165 0.00011 -0.00010 0.00034 0.00024 2.05189 A1 2.09511 0.00005 -0.00011 0.00017 0.00006 2.09517 A2 2.09637 0.00001 0.00028 -0.00004 0.00024 2.09661 A3 2.09169 -0.00006 -0.00017 -0.00013 -0.00029 2.09140 A4 2.08596 0.00016 0.00009 0.00049 0.00058 2.08654 A5 2.09906 -0.00010 0.00003 -0.00033 -0.00030 2.09876 A6 2.09811 -0.00007 -0.00011 -0.00015 -0.00026 2.09785 A7 2.10169 -0.00038 -0.00027 -0.00067 -0.00094 2.10075 A8 2.09422 0.00012 -0.00017 0.00026 0.00009 2.09431 A9 2.08712 0.00026 0.00047 0.00042 0.00089 2.08801 A10 2.10562 0.00005 0.00030 -0.00019 0.00011 2.10573 A11 2.08858 0.00028 -0.00149 0.00183 0.00034 2.08892 A12 2.08868 -0.00033 0.00124 -0.00160 -0.00037 2.08831 A13 2.06565 0.00038 -0.00027 0.00120 0.00093 2.06658 A14 2.13440 -0.00108 0.00265 -0.00373 -0.00109 2.13331 A15 2.08312 0.00070 -0.00238 0.00255 0.00017 2.08328 A16 2.11196 -0.00026 0.00033 -0.00098 -0.00064 2.11132 A17 2.08997 0.00023 -0.00009 0.00066 0.00057 2.09054 A18 2.08114 0.00002 -0.00021 0.00032 0.00011 2.08125 A19 2.18834 -0.00052 0.00647 -0.00463 0.00184 2.19018 A20 2.03440 -0.00092 -0.00867 0.00075 -0.00792 2.02647 A21 2.06007 0.00145 0.00227 0.00398 0.00625 2.06633 A22 2.10835 0.00074 0.00106 0.00189 0.00295 2.11130 A23 2.13420 -0.00045 0.00218 -0.00240 -0.00022 2.13397 A24 2.04053 -0.00029 -0.00322 0.00055 -0.00267 2.03785 D1 -0.00570 0.00002 0.00032 0.00061 0.00094 -0.00476 D2 -3.13530 -0.00003 -0.00089 -0.00065 -0.00154 -3.13684 D3 3.13182 0.00003 0.00110 0.00057 0.00168 3.13350 D4 0.00223 -0.00002 -0.00011 -0.00069 -0.00080 0.00143 D5 -0.00986 0.00000 0.00136 -0.00017 0.00120 -0.00866 D6 -3.13599 -0.00003 -0.00117 -0.00013 -0.00129 -3.13728 D7 3.13579 -0.00001 0.00058 -0.00013 0.00046 3.13625 D8 0.00966 -0.00003 -0.00195 -0.00008 -0.00203 0.00763 D9 0.00301 0.00000 0.00015 -0.00041 -0.00026 0.00276 D10 -3.11969 -0.00005 -0.00234 -0.00099 -0.00332 -3.12302 D11 3.13262 0.00005 0.00137 0.00085 0.00222 3.13483 D12 0.00991 0.00000 -0.00112 0.00028 -0.00085 0.00906 D13 0.01526 -0.00004 -0.00233 -0.00024 -0.00257 0.01269 D14 -3.09934 -0.00011 -0.00477 -0.00200 -0.00677 -3.10611 D15 3.13804 0.00000 0.00015 0.00033 0.00048 3.13852 D16 0.02344 -0.00007 -0.00229 -0.00143 -0.00372 0.01972 D17 -0.03010 0.00005 0.00392 0.00065 0.00457 -0.02553 D18 3.11781 0.00001 0.00346 -0.00096 0.00251 3.12033 D19 3.08450 0.00013 0.00633 0.00245 0.00878 3.09328 D20 -0.05077 0.00009 0.00588 0.00085 0.00672 -0.04405 D21 0.02749 -0.00003 -0.00346 -0.00045 -0.00391 0.02357 D22 -3.12949 0.00000 -0.00094 -0.00049 -0.00143 -3.13092 D23 -3.12023 0.00000 -0.00300 0.00108 -0.00192 -3.12215 D24 0.00597 0.00003 -0.00048 0.00104 0.00056 0.00654 D25 -0.48516 0.00019 0.06681 -0.01315 0.05366 -0.43150 D26 2.68666 0.00002 0.06342 -0.01754 0.04587 2.73253 D27 2.66281 0.00015 0.06634 -0.01476 0.05158 2.71439 D28 -0.44855 -0.00001 0.06295 -0.01916 0.04379 -0.40476 D29 3.13729 -0.00002 0.00081 -0.00232 -0.00150 3.13578 D30 -0.02072 0.00011 0.00225 0.00104 0.00329 -0.01743 D31 -0.03494 0.00011 0.00414 0.00208 0.00622 -0.02872 D32 3.09024 0.00024 0.00558 0.00544 0.01101 3.10125 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.121904 0.001800 NO RMS Displacement 0.025612 0.001200 NO Predicted change in Energy=-3.209816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000871 0.047271 -0.001315 2 6 0 0.001081 0.024458 1.395053 3 6 0 1.215886 -0.034230 2.083171 4 6 0 2.421254 -0.066569 1.383525 5 6 0 2.435606 -0.025462 -0.020379 6 6 0 1.207159 0.017325 -0.700247 7 1 0 1.202103 0.039356 -1.788978 8 6 0 3.686304 -0.031191 -0.791850 9 6 0 4.881886 0.386212 -0.342548 10 1 0 5.761877 0.344162 -0.975625 11 1 0 5.017307 0.788768 0.656752 12 1 0 3.614650 -0.388923 -1.819313 13 1 0 3.358969 -0.145699 1.929225 14 1 0 1.223897 -0.069808 3.170257 15 1 0 -0.937704 0.043222 1.943342 16 1 0 -0.939436 0.085283 -0.546508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396554 0.000000 3 C 2.414122 1.397392 0.000000 4 C 2.790877 2.421911 1.394081 0.000000 5 C 2.435895 2.816532 2.431608 1.404580 0.000000 6 C 1.394465 2.417634 2.783909 2.413125 1.404682 7 H 2.153778 3.403047 3.872873 3.400342 2.157237 8 C 3.770082 4.285617 3.790610 2.516717 1.469505 9 C 4.904653 5.193494 4.415930 3.039581 2.501511 10 H 5.850351 6.237715 5.492308 4.110237 3.480402 11 H 5.113462 5.127551 4.142801 2.828302 2.790458 12 H 4.068756 4.853958 4.594481 3.433115 2.181378 13 H 3.878278 3.404365 2.151494 1.087823 2.160558 14 H 3.401230 2.157664 1.087697 2.150834 3.413264 15 H 2.159312 1.087331 2.159514 3.407058 3.903862 16 H 1.087593 2.158224 3.402192 3.878443 3.417599 6 7 8 9 10 6 C 0.000000 7 H 1.088966 0.000000 8 C 2.481311 2.677778 0.000000 9 C 3.710478 3.969039 1.343695 0.000000 10 H 4.574726 4.641766 2.117231 1.084868 0.000000 11 H 4.117499 4.593364 2.131279 1.085813 1.848435 12 H 2.685770 2.450454 1.090314 2.094650 2.420704 13 H 3.401615 4.302482 2.743084 2.786244 3.801589 14 H 3.871521 4.960485 4.665109 5.092017 6.160599 15 H 3.404360 4.302209 5.372919 6.261833 7.314049 16 H 2.153166 2.476294 4.633705 5.832662 6.720026 11 12 13 14 15 11 H 0.000000 12 H 3.079821 0.000000 13 H 2.289651 3.765112 0.000000 14 H 4.630856 5.541962 2.470720 0.000000 15 H 6.137858 5.921845 4.300847 2.488094 0.000000 16 H 6.117639 4.752326 4.965772 4.303302 2.490206 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 1.767504 -1.049382 0.090972 2 6 0 2.253722 0.259670 0.072504 3 6 0 1.357662 1.326155 -0.038805 4 6 0 -0.013134 1.088496 -0.127668 5 6 0 -0.516404 -0.222330 -0.091605 6 6 0 0.395990 -1.286021 0.004459 7 1 0 0.021290 -2.308318 0.023320 8 6 0 -1.955782 -0.511245 -0.156154 9 6 0 -2.937511 0.330727 0.208270 10 1 0 -3.979988 0.042321 0.124592 11 1 0 -2.734424 1.319888 0.607402 12 1 0 -2.230329 -1.504086 -0.513473 13 1 0 -0.698286 1.924920 -0.247336 14 1 0 1.729611 2.347763 -0.071336 15 1 0 3.322801 0.447853 0.135308 16 1 0 2.457043 -1.886757 0.169682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1165445 1.5486365 1.2004124 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 319.8013131309 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000999 0.000015 -0.001088 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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(RHF) = -307.583143680 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11085107D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5072723647D-01 E2= -0.1326957754D+00 alpha-beta T2 = 0.2728537178D+00 E2= -0.7448882145D+00 beta-beta T2 = 0.5072723647D-01 E2= -0.1326957754D+00 ANorm= 0.1172308914D+01 E2 = -0.1010279765D+01 EUMP2 = -0.30859342344531D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.35D-03 Max=8.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=5.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.20D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-05 Max=3.27D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.39D-06 Max=1.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-06 Max=2.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.67D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-07 Max=3.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.66D-08 Max=7.32D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.96D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.75D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.82D-09 Max=3.99D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.37D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.94D-10 Max=2.15D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.88D-11 Max=4.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000090905 -0.000020777 0.000222388 2 6 0.000037576 0.000007055 -0.000210032 3 6 0.000169327 0.000044525 0.000126708 4 6 -0.000048471 -0.000068577 0.000220249 5 6 -0.001547763 0.000109448 0.000086859 6 6 0.000367408 0.000022499 0.000080717 7 1 0.000038909 -0.000025366 0.000022216 8 6 0.002095942 0.000129820 -0.000211748 9 6 -0.000573163 -0.000265592 -0.000334965 10 1 0.000093247 0.000094181 0.000155692 11 1 -0.000016539 0.000093304 -0.000090125 12 1 -0.000426982 -0.000036775 0.000075593 13 1 -0.000104818 -0.000062755 -0.000098528 14 1 -0.000041788 -0.000027167 -0.000046528 15 1 0.000017018 -0.000005422 -0.000025181 16 1 0.000031001 0.000011598 0.000026686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095942 RMS 0.000408554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001210773 RMS 0.000194001 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= -3.16D-05 DEPred=-3.21D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0270D-01 Trust test= 9.84D-01 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00266 0.01793 0.02082 0.02129 0.02150 Eigenvalues --- 0.02177 0.02184 0.02193 0.02201 0.02207 Eigenvalues --- 0.02244 0.02967 0.03162 0.14117 0.15865 Eigenvalues --- 0.15998 0.15999 0.15999 0.16010 0.16020 Eigenvalues --- 0.16116 0.21586 0.22000 0.22456 0.23336 Eigenvalues --- 0.24787 0.34906 0.35147 0.35226 0.35277 Eigenvalues --- 0.35300 0.35319 0.35436 0.35448 0.39776 Eigenvalues --- 0.42242 0.42739 0.46210 0.46825 0.46968 Eigenvalues --- 0.49378 0.63027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.64445473D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65494 -0.00670 -2.33205 1.68380 Iteration 1 RMS(Cart)= 0.01960686 RMS(Int)= 0.00022646 Iteration 2 RMS(Cart)= 0.00032518 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63910 -0.00017 0.00040 -0.00046 -0.00005 2.63905 R2 2.63516 0.00008 0.00016 0.00001 0.00017 2.63533 R3 2.05525 -0.00004 -0.00008 -0.00001 -0.00009 2.05516 R4 2.64069 0.00000 -0.00003 0.00000 -0.00003 2.64066 R5 2.05476 -0.00003 -0.00006 0.00003 -0.00003 2.05473 R6 2.63443 -0.00014 0.00032 -0.00025 0.00007 2.63450 R7 2.05545 -0.00005 -0.00006 -0.00007 -0.00014 2.05531 R8 2.65427 0.00014 0.00020 -0.00022 -0.00002 2.65425 R9 2.05569 -0.00014 -0.00019 0.00000 -0.00019 2.05550 R10 2.65446 -0.00041 -0.00042 -0.00082 -0.00125 2.65322 R11 2.77696 0.00121 0.00459 -0.00046 0.00413 2.78109 R12 2.05785 -0.00002 0.00001 -0.00003 -0.00002 2.05782 R13 2.53921 -0.00056 -0.00049 -0.00094 -0.00144 2.53778 R14 2.06040 -0.00003 0.00010 -0.00015 -0.00005 2.06034 R15 2.05010 -0.00002 -0.00004 0.00002 -0.00002 2.05008 R16 2.05189 -0.00005 0.00001 0.00007 0.00009 2.05198 A1 2.09517 0.00003 0.00023 0.00004 0.00027 2.09544 A2 2.09661 -0.00002 -0.00014 -0.00010 -0.00024 2.09637 A3 2.09140 -0.00001 -0.00009 0.00006 -0.00003 2.09137 A4 2.08654 0.00005 0.00046 0.00025 0.00071 2.08725 A5 2.09876 -0.00004 -0.00029 -0.00030 -0.00059 2.09817 A6 2.09785 -0.00001 -0.00017 0.00004 -0.00012 2.09772 A7 2.10075 -0.00012 -0.00087 -0.00014 -0.00101 2.09974 A8 2.09431 0.00002 0.00028 -0.00014 0.00014 2.09446 A9 2.08801 0.00010 0.00058 0.00027 0.00084 2.08886 A10 2.10573 0.00004 0.00033 -0.00050 -0.00017 2.10556 A11 2.08892 0.00002 0.00139 0.00042 0.00181 2.09073 A12 2.08831 -0.00005 -0.00173 0.00007 -0.00166 2.08665 A13 2.06658 0.00005 0.00046 0.00091 0.00138 2.06796 A14 2.13331 -0.00008 -0.00322 -0.00040 -0.00362 2.12969 A15 2.08328 0.00003 0.00276 -0.00052 0.00224 2.08552 A16 2.11132 -0.00004 -0.00065 -0.00056 -0.00122 2.11011 A17 2.09054 0.00006 0.00093 -0.00009 0.00084 2.09138 A18 2.08125 -0.00002 -0.00029 0.00066 0.00037 2.08162 A19 2.19018 0.00013 -0.00326 -0.00112 -0.00438 2.18580 A20 2.02647 -0.00051 -0.00045 -0.00088 -0.00133 2.02514 A21 2.06633 0.00038 0.00370 0.00195 0.00565 2.07198 A22 2.11130 0.00027 0.00258 0.00063 0.00320 2.11451 A23 2.13397 -0.00012 -0.00266 -0.00040 -0.00306 2.13091 A24 2.03785 -0.00015 0.00008 -0.00026 -0.00018 2.03768 D1 -0.00476 -0.00001 -0.00002 -0.00016 -0.00018 -0.00494 D2 -3.13684 0.00001 0.00006 0.00021 0.00027 -3.13657 D3 3.13350 -0.00001 -0.00037 0.00007 -0.00030 3.13320 D4 0.00143 0.00001 -0.00029 0.00044 0.00015 0.00158 D5 -0.00866 -0.00001 -0.00107 0.00010 -0.00098 -0.00964 D6 -3.13728 -0.00001 -0.00028 -0.00013 -0.00041 -3.13769 D7 3.13625 -0.00001 -0.00072 -0.00014 -0.00086 3.13539 D8 0.00763 -0.00001 0.00007 -0.00037 -0.00029 0.00734 D9 0.00276 0.00001 0.00014 0.00003 0.00017 0.00293 D10 -3.12302 0.00003 0.00117 0.00082 0.00198 -3.12104 D11 3.13483 -0.00001 0.00006 -0.00034 -0.00028 3.13455 D12 0.00906 0.00002 0.00108 0.00045 0.00153 0.01059 D13 0.01269 0.00001 0.00082 0.00017 0.00099 0.01368 D14 -3.10611 0.00004 0.00145 0.00059 0.00204 -3.10407 D15 3.13852 -0.00002 -0.00020 -0.00062 -0.00082 3.13770 D16 0.01972 0.00001 0.00043 -0.00020 0.00023 0.01995 D17 -0.02553 -0.00003 -0.00187 -0.00025 -0.00213 -0.02766 D18 3.12033 0.00001 -0.00175 0.00119 -0.00056 3.11976 D19 3.09328 -0.00006 -0.00246 -0.00067 -0.00314 3.09015 D20 -0.04405 -0.00002 -0.00234 0.00078 -0.00157 -0.04562 D21 0.02357 0.00003 0.00200 0.00012 0.00211 0.02569 D22 -3.13092 0.00003 0.00121 0.00034 0.00155 -3.12937 D23 -3.12215 -0.00001 0.00186 -0.00129 0.00057 -3.12158 D24 0.00654 -0.00001 0.00108 -0.00107 0.00001 0.00655 D25 -0.43150 -0.00016 -0.03713 -0.00364 -0.04075 -0.47226 D26 2.73253 -0.00008 -0.03679 -0.00084 -0.03764 2.69490 D27 2.71439 -0.00013 -0.03699 -0.00218 -0.03917 2.67522 D28 -0.40476 -0.00005 -0.03666 0.00062 -0.03605 -0.44081 D29 3.13578 0.00006 -0.00041 0.00204 0.00164 3.13742 D30 -0.01743 -0.00006 -0.00083 -0.00089 -0.00171 -0.01914 D31 -0.02872 -0.00003 -0.00078 -0.00085 -0.00164 -0.03036 D32 3.10125 -0.00015 -0.00120 -0.00378 -0.00499 3.09626 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.088911 0.001800 NO RMS Displacement 0.019607 0.001200 NO Predicted change in Energy=-1.118313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002711 0.057423 -0.000821 2 6 0 0.003311 0.029717 1.395431 3 6 0 1.217374 -0.041458 2.083653 4 6 0 2.421969 -0.081128 1.382980 5 6 0 2.435481 -0.033791 -0.020726 6 6 0 1.208317 0.020140 -0.700755 7 1 0 1.203592 0.045611 -1.789400 8 6 0 3.690094 -0.046470 -0.789920 9 6 0 4.875776 0.401199 -0.345818 10 1 0 5.762078 0.356344 -0.969814 11 1 0 4.995063 0.835818 0.642092 12 1 0 3.623870 -0.433471 -1.807059 13 1 0 3.360170 -0.171838 1.925836 14 1 0 1.224855 -0.082741 3.170469 15 1 0 -0.935380 0.053954 1.943632 16 1 0 -0.937573 0.104868 -0.545219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396528 0.000000 3 C 2.414584 1.397377 0.000000 4 C 2.790504 2.421228 1.394119 0.000000 5 C 2.434560 2.815135 2.431513 1.404569 0.000000 6 C 1.394555 2.417877 2.785105 2.413537 1.404023 7 H 2.154361 3.403539 3.874057 3.400662 2.156864 8 C 3.772302 4.286483 3.791015 2.516116 1.471691 9 C 4.897342 5.187568 4.413863 3.040156 2.499988 10 H 5.847958 6.234137 5.489649 4.108935 3.481267 11 H 5.093409 5.112231 4.137469 2.830285 2.783345 12 H 4.076305 4.855814 4.591572 3.427107 2.182429 13 H 3.877769 3.404475 2.152552 1.087723 2.159446 14 H 3.401524 2.157678 1.087625 2.151325 3.413464 15 H 2.158917 1.087314 2.159412 3.406519 3.902448 16 H 1.087545 2.158017 3.402378 3.878024 3.416403 6 7 8 9 10 6 C 0.000000 7 H 1.088953 0.000000 8 C 2.484272 2.681442 0.000000 9 C 3.704246 3.961730 1.342935 0.000000 10 H 4.574076 4.641990 2.118428 1.084857 0.000000 11 H 4.099758 4.572946 2.128857 1.085859 1.848363 12 H 2.695286 2.467301 1.090287 2.097419 2.428317 13 H 3.400927 4.301289 2.738594 2.790313 3.799069 14 H 3.872626 4.961575 4.665126 5.091924 6.158013 15 H 3.404315 4.302418 5.373770 6.255533 7.309962 16 H 2.153187 2.477113 4.636603 5.824311 6.717801 11 12 13 14 15 11 H 0.000000 12 H 3.080520 0.000000 13 H 2.310031 3.751332 0.000000 14 H 4.631513 5.536611 2.473180 0.000000 15 H 6.121721 5.923852 4.301517 2.488057 0.000000 16 H 6.094273 4.763277 4.965206 4.303212 2.489373 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 1.764667 -1.050647 0.098396 2 6 0 2.252303 0.257828 0.078549 3 6 0 1.358787 1.325448 -0.041776 4 6 0 -0.011660 1.088436 -0.138029 5 6 0 -0.515951 -0.221907 -0.099229 6 6 0 0.393429 -1.286591 0.004488 7 1 0 0.017043 -2.308242 0.024014 8 6 0 -1.958285 -0.505426 -0.171090 9 6 0 -2.932661 0.328694 0.226791 10 1 0 -3.978151 0.052501 0.139709 11 1 0 -2.718425 1.300479 0.661331 12 1 0 -2.234439 -1.485626 -0.560543 13 1 0 -0.696775 1.923434 -0.266625 14 1 0 1.732634 2.346189 -0.077229 15 1 0 3.321289 0.444512 0.146898 16 1 0 2.453053 -1.888249 0.183851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1068479 1.5493064 1.2024445 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 319.8174286920 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 -0.000084 0.000507 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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(RHF) = -307.583172262 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11065686D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5071941123D-01 E2= -0.1326903528D+00 alpha-beta T2 = 0.2728209321D+00 E2= -0.7448858054D+00 beta-beta T2 = 0.5071941123D-01 E2= -0.1326903528D+00 ANorm= 0.1172288256D+01 E2 = -0.1010266511D+01 EUMP2 = -0.30859343877288D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.35D-03 Max=8.05D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-04 Max=5.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.19D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=3.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.27D-06 Max=2.33D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.71D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-07 Max=3.32D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.66D-08 Max=7.31D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-08 Max=4.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.79D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.85D-09 Max=4.11D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.36D-10 Max=1.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.94D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.97D-11 Max=4.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000051067 0.000003881 0.000078424 2 6 -0.000011101 0.000002600 -0.000068868 3 6 0.000067472 0.000006580 -0.000030113 4 6 -0.000048302 -0.000013361 0.000040522 5 6 -0.000045829 -0.000021962 0.000010684 6 6 0.000104302 -0.000017361 -0.000009315 7 1 -0.000013165 0.000003679 0.000023309 8 6 0.000079973 0.000062668 -0.000012663 9 6 -0.000059891 0.000015313 -0.000073039 10 1 0.000029202 -0.000013516 0.000028859 11 1 0.000024987 -0.000011265 -0.000021352 12 1 -0.000017092 -0.000010630 0.000030601 13 1 -0.000045154 -0.000005709 -0.000000783 14 1 -0.000017458 0.000000262 -0.000004513 15 1 0.000005700 -0.000005138 -0.000002310 16 1 -0.000002579 0.000003959 0.000010555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104302 RMS 0.000036699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106146 RMS 0.000030709 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= -1.53D-05 DEPred=-1.12D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 8.4853D-01 2.3445D-01 Trust test= 1.37D+00 RLast= 7.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.01789 0.02086 0.02130 0.02150 Eigenvalues --- 0.02176 0.02185 0.02193 0.02200 0.02207 Eigenvalues --- 0.02249 0.02976 0.03164 0.12683 0.15896 Eigenvalues --- 0.15998 0.15999 0.16000 0.16013 0.16052 Eigenvalues --- 0.16088 0.21918 0.22001 0.22748 0.23708 Eigenvalues --- 0.25646 0.34905 0.34964 0.35157 0.35279 Eigenvalues --- 0.35303 0.35323 0.35432 0.35456 0.36192 Eigenvalues --- 0.42252 0.42463 0.45722 0.46704 0.46984 Eigenvalues --- 0.50186 0.64148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.34685138D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92460 0.11849 0.02804 -0.33278 0.26165 Iteration 1 RMS(Cart)= 0.00048382 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63905 -0.00009 0.00004 -0.00021 -0.00016 2.63889 R2 2.63533 0.00005 0.00002 0.00008 0.00010 2.63543 R3 2.05516 0.00000 0.00000 -0.00001 -0.00001 2.05516 R4 2.64066 0.00000 0.00002 -0.00002 0.00000 2.64066 R5 2.05473 -0.00001 0.00000 -0.00001 -0.00001 2.05471 R6 2.63450 -0.00005 0.00003 -0.00011 -0.00008 2.63442 R7 2.05531 0.00000 0.00001 -0.00002 -0.00001 2.05530 R8 2.65425 0.00002 0.00007 -0.00003 0.00003 2.65429 R9 2.05550 -0.00004 -0.00002 -0.00006 -0.00008 2.05541 R10 2.65322 -0.00004 0.00005 -0.00014 -0.00009 2.65313 R11 2.78109 0.00007 0.00030 -0.00008 0.00022 2.78131 R12 2.05782 -0.00002 0.00001 -0.00006 -0.00006 2.05777 R13 2.53778 -0.00003 0.00008 -0.00016 -0.00008 2.53770 R14 2.06034 -0.00002 0.00002 -0.00007 -0.00005 2.06029 R15 2.05008 0.00001 -0.00001 0.00003 0.00002 2.05010 R16 2.05198 -0.00002 -0.00002 -0.00002 -0.00004 2.05194 A1 2.09544 -0.00001 0.00000 -0.00004 -0.00004 2.09540 A2 2.09637 -0.00001 0.00000 -0.00004 -0.00004 2.09634 A3 2.09137 0.00002 -0.00001 0.00008 0.00008 2.09144 A4 2.08725 0.00000 -0.00001 0.00001 0.00000 2.08724 A5 2.09817 0.00000 0.00002 -0.00002 0.00001 2.09818 A6 2.09772 0.00000 -0.00001 0.00001 0.00000 2.09772 A7 2.09974 0.00002 -0.00002 0.00006 0.00004 2.09978 A8 2.09446 -0.00003 0.00001 -0.00014 -0.00013 2.09433 A9 2.08886 0.00001 0.00000 0.00008 0.00008 2.08894 A10 2.10556 0.00000 0.00007 -0.00007 0.00000 2.10556 A11 2.09073 -0.00002 -0.00005 -0.00002 -0.00008 2.09065 A12 2.08665 0.00002 -0.00002 0.00010 0.00008 2.08673 A13 2.06796 -0.00004 -0.00010 0.00003 -0.00007 2.06789 A14 2.12969 0.00011 0.00005 0.00022 0.00027 2.12996 A15 2.08552 -0.00007 0.00006 -0.00025 -0.00020 2.08532 A16 2.11011 0.00002 0.00005 0.00001 0.00006 2.11017 A17 2.09138 -0.00003 0.00003 -0.00015 -0.00012 2.09126 A18 2.08162 0.00000 -0.00009 0.00014 0.00005 2.08167 A19 2.18580 0.00011 0.00020 0.00010 0.00029 2.18609 A20 2.02514 -0.00008 -0.00013 -0.00021 -0.00034 2.02480 A21 2.07198 -0.00003 -0.00007 0.00013 0.00006 2.07204 A22 2.11451 0.00002 0.00004 0.00015 0.00020 2.11470 A23 2.13091 0.00002 0.00001 0.00002 0.00003 2.13094 A24 2.03768 -0.00004 -0.00005 -0.00016 -0.00022 2.03746 D1 -0.00494 0.00000 -0.00001 0.00010 0.00009 -0.00485 D2 -3.13657 0.00000 0.00001 0.00009 0.00009 -3.13647 D3 3.13320 0.00000 -0.00004 0.00014 0.00010 3.13330 D4 0.00158 0.00000 -0.00002 0.00012 0.00010 0.00168 D5 -0.00964 0.00000 -0.00005 -0.00010 -0.00015 -0.00979 D6 -3.13769 0.00000 -0.00002 0.00008 0.00006 -3.13763 D7 3.13539 0.00000 -0.00002 -0.00014 -0.00016 3.13523 D8 0.00734 0.00000 0.00001 0.00004 0.00005 0.00739 D9 0.00293 0.00000 0.00003 -0.00007 -0.00005 0.00288 D10 -3.12104 0.00000 0.00002 -0.00003 0.00000 -3.12104 D11 3.13455 0.00000 0.00001 -0.00006 -0.00005 3.13450 D12 0.01059 0.00000 0.00000 -0.00001 -0.00001 0.01058 D13 0.01368 0.00000 0.00001 0.00004 0.00006 0.01374 D14 -3.10407 0.00000 0.00007 -0.00006 0.00001 -3.10406 D15 3.13770 0.00000 0.00002 -0.00001 0.00001 3.13771 D16 0.01995 0.00000 0.00007 -0.00011 -0.00003 0.01992 D17 -0.02766 0.00000 -0.00007 -0.00004 -0.00011 -0.02777 D18 3.11976 0.00000 -0.00010 0.00008 -0.00003 3.11974 D19 3.09015 -0.00001 -0.00012 0.00006 -0.00007 3.09008 D20 -0.04562 0.00000 -0.00016 0.00018 0.00002 -0.04560 D21 0.02569 0.00001 0.00009 0.00007 0.00016 0.02585 D22 -3.12937 0.00000 0.00006 -0.00011 -0.00005 -3.12942 D23 -3.12158 0.00000 0.00012 -0.00004 0.00008 -3.12151 D24 0.00655 0.00000 0.00009 -0.00022 -0.00013 0.00641 D25 -0.47226 -0.00001 -0.00042 -0.00004 -0.00045 -0.47271 D26 2.69490 -0.00002 -0.00045 -0.00081 -0.00126 2.69364 D27 2.67522 -0.00001 -0.00045 0.00008 -0.00037 2.67486 D28 -0.44081 -0.00002 -0.00048 -0.00069 -0.00117 -0.44198 D29 3.13742 -0.00003 -0.00006 -0.00112 -0.00118 3.13624 D30 -0.01914 0.00000 0.00000 0.00003 0.00003 -0.01911 D31 -0.03036 -0.00002 -0.00002 -0.00034 -0.00036 -0.03072 D32 3.09626 0.00001 0.00004 0.00082 0.00086 3.09712 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.655139D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3974 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3941 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0876 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4046 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R10 R(5,6) 1.404 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4717 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.089 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3429 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0903 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0598 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1134 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5904 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2163 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.1908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3063 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0035 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6826 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6396 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.7899 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.5565 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.4853 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0223 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 119.4916 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.9001 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8273 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2681 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.237 -DE/DX = 0.0001 ! ! A20 A(5,8,12) 116.0319 -DE/DX = -0.0001 ! ! A21 A(9,8,12) 118.7155 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.1524 -DE/DX = 0.0 ! ! A23 A(8,9,11) 122.0921 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.7503 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2833 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.712 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.5192 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0904 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.5522 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7765 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.6447 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.4204 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1676 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -178.8223 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.5966 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.6066 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7839 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -177.8499 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.777 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 1.1432 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.5846 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.7493 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 177.0523 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) -2.6137 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 1.4718 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.2996 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -178.8535 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.3751 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -27.0582 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 154.4063 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 153.279 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) -25.2565 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.7609 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) -1.0967 -DE/DX = 0.0 ! ! D31 D(12,8,9,10) -1.7396 -DE/DX = 0.0 ! ! D32 D(12,8,9,11) 177.4028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002711 0.057423 -0.000821 2 6 0 0.003311 0.029717 1.395431 3 6 0 1.217374 -0.041458 2.083653 4 6 0 2.421969 -0.081128 1.382980 5 6 0 2.435481 -0.033791 -0.020726 6 6 0 1.208317 0.020140 -0.700755 7 1 0 1.203592 0.045611 -1.789400 8 6 0 3.690094 -0.046470 -0.789920 9 6 0 4.875776 0.401199 -0.345818 10 1 0 5.762078 0.356344 -0.969814 11 1 0 4.995063 0.835818 0.642092 12 1 0 3.623870 -0.433471 -1.807059 13 1 0 3.360170 -0.171838 1.925836 14 1 0 1.224855 -0.082741 3.170469 15 1 0 -0.935380 0.053954 1.943632 16 1 0 -0.937573 0.104868 -0.545219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396528 0.000000 3 C 2.414584 1.397377 0.000000 4 C 2.790504 2.421228 1.394119 0.000000 5 C 2.434560 2.815135 2.431513 1.404569 0.000000 6 C 1.394555 2.417877 2.785105 2.413537 1.404023 7 H 2.154361 3.403539 3.874057 3.400662 2.156864 8 C 3.772302 4.286483 3.791015 2.516116 1.471691 9 C 4.897342 5.187568 4.413863 3.040156 2.499988 10 H 5.847958 6.234137 5.489649 4.108935 3.481267 11 H 5.093409 5.112231 4.137469 2.830285 2.783345 12 H 4.076305 4.855814 4.591572 3.427107 2.182429 13 H 3.877769 3.404475 2.152552 1.087723 2.159446 14 H 3.401524 2.157678 1.087625 2.151325 3.413464 15 H 2.158917 1.087314 2.159412 3.406519 3.902448 16 H 1.087545 2.158017 3.402378 3.878024 3.416403 6 7 8 9 10 6 C 0.000000 7 H 1.088953 0.000000 8 C 2.484272 2.681442 0.000000 9 C 3.704246 3.961730 1.342935 0.000000 10 H 4.574076 4.641990 2.118428 1.084857 0.000000 11 H 4.099758 4.572946 2.128857 1.085859 1.848363 12 H 2.695286 2.467301 1.090287 2.097419 2.428317 13 H 3.400927 4.301289 2.738594 2.790313 3.799069 14 H 3.872626 4.961575 4.665126 5.091924 6.158013 15 H 3.404315 4.302418 5.373770 6.255533 7.309962 16 H 2.153187 2.477113 4.636603 5.824311 6.717801 11 12 13 14 15 11 H 0.000000 12 H 3.080520 0.000000 13 H 2.310031 3.751332 0.000000 14 H 4.631513 5.536611 2.473180 0.000000 15 H 6.121721 5.923852 4.301517 2.488057 0.000000 16 H 6.094273 4.763277 4.965206 4.303212 2.489373 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 1.764667 -1.050647 0.098396 2 6 0 2.252303 0.257828 0.078549 3 6 0 1.358787 1.325448 -0.041776 4 6 0 -0.011660 1.088436 -0.138029 5 6 0 -0.515951 -0.221907 -0.099229 6 6 0 0.393429 -1.286591 0.004488 7 1 0 0.017043 -2.308242 0.024014 8 6 0 -1.958285 -0.505426 -0.171090 9 6 0 -2.932661 0.328694 0.226791 10 1 0 -3.978151 0.052501 0.139709 11 1 0 -2.718425 1.300479 0.661331 12 1 0 -2.234439 -1.485626 -0.560543 13 1 0 -0.696775 1.923434 -0.266625 14 1 0 1.732634 2.346189 -0.077229 15 1 0 3.321289 0.444512 0.146898 16 1 0 2.453053 -1.888249 0.183851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1068479 1.5493064 1.2024445 ********************************************************************** 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 -- -11.24271 -11.23937 -11.23579 -11.23542 -11.23420 Alpha occ. eigenvalues -- -11.23378 -11.23338 -11.22811 -1.15095 -1.06411 Alpha occ. eigenvalues -- -1.00973 -0.98210 -0.84366 -0.82014 -0.76011 Alpha occ. eigenvalues -- -0.69258 -0.64721 -0.62711 -0.60268 -0.58088 Alpha occ. eigenvalues -- -0.57550 -0.52435 -0.50198 -0.48838 -0.48239 Alpha occ. eigenvalues -- -0.39768 -0.33166 -0.30108 Alpha virt. eigenvalues -- 0.11236 0.14451 0.21943 0.23938 0.26426 Alpha virt. eigenvalues -- 0.27459 0.30681 0.31209 0.32945 0.35557 Alpha virt. eigenvalues -- 0.36257 0.38129 0.44427 0.47622 0.47692 Alpha virt. eigenvalues -- 0.51276 0.53068 0.58107 0.64081 0.72760 Alpha virt. eigenvalues -- 0.73995 0.75476 0.76706 0.77772 0.79787 Alpha virt. eigenvalues -- 0.81033 0.82933 0.83482 0.84171 0.84277 Alpha virt. eigenvalues -- 0.85126 0.86230 0.90921 0.92043 0.94386 Alpha virt. eigenvalues -- 0.96177 1.01987 1.09031 1.10336 1.11218 Alpha virt. eigenvalues -- 1.11549 1.13877 1.14320 1.16521 1.19371 Alpha virt. eigenvalues -- 1.19853 1.21689 1.22584 1.24045 1.27607 Alpha virt. eigenvalues -- 1.29645 1.35552 1.38660 1.42449 1.46241 Alpha virt. eigenvalues -- 1.48370 1.49808 1.55888 1.68961 1.70213 Alpha virt. eigenvalues -- 1.70901 1.76753 1.77390 1.79487 1.79711 Alpha virt. eigenvalues -- 1.81339 1.97001 2.04672 2.09782 2.11469 Alpha virt. eigenvalues -- 2.16011 2.22677 2.25191 2.29631 2.30971 Alpha virt. eigenvalues -- 2.32784 2.37596 2.44317 2.45435 2.46484 Alpha virt. eigenvalues -- 2.49085 2.52858 2.55594 2.61151 2.63745 Alpha virt. eigenvalues -- 2.64423 2.71321 2.79905 2.89659 2.92451 Alpha virt. eigenvalues -- 2.96863 2.99053 3.03223 3.09119 3.10243 Alpha virt. eigenvalues -- 3.11829 3.22968 3.30018 3.50911 3.79444 Alpha virt. eigenvalues -- 4.51023 4.52653 4.54188 4.56609 4.67852 Alpha virt. eigenvalues -- 4.75431 4.85108 5.13765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892428 0.552038 -0.042702 -0.035096 -0.039840 0.542030 2 C 0.552038 4.898583 0.548192 -0.047015 -0.026996 -0.047436 3 C -0.042702 0.548192 4.900351 0.541373 -0.041551 -0.035598 4 C -0.035096 -0.047015 0.541373 4.927665 0.563462 -0.039481 5 C -0.039840 -0.026996 -0.041551 0.563462 4.727872 0.555091 6 C 0.542030 -0.047436 -0.035598 -0.039481 0.555091 4.939537 7 H -0.028988 0.002390 0.000121 0.002712 -0.035308 0.380347 8 C 0.003461 0.000128 0.003703 -0.043411 0.388771 -0.047164 9 C -0.000124 0.000018 0.000082 -0.008518 -0.049812 0.002080 10 H 0.000001 0.000000 0.000002 0.000132 0.002105 -0.000087 11 H -0.000003 -0.000003 -0.000013 0.001580 -0.002296 0.000089 12 H 0.000082 0.000001 -0.000083 0.002663 -0.040250 -0.001827 13 H 0.000098 0.002366 -0.029353 0.378284 -0.031840 0.002839 14 H 0.002364 -0.029807 0.381163 -0.028795 0.001785 0.000295 15 H -0.029847 0.381783 -0.029996 0.002351 0.000270 0.002382 16 H 0.381194 -0.029550 0.002370 0.000276 0.001709 -0.028843 7 8 9 10 11 12 1 C -0.028988 0.003461 -0.000124 0.000001 -0.000003 0.000082 2 C 0.002390 0.000128 0.000018 0.000000 -0.000003 0.000001 3 C 0.000121 0.003703 0.000082 0.000002 -0.000013 -0.000083 4 C 0.002712 -0.043411 -0.008518 0.000132 0.001580 0.002663 5 C -0.035308 0.388771 -0.049812 0.002105 -0.002296 -0.040250 6 C 0.380347 -0.047164 0.002080 -0.000087 0.000089 -0.001827 7 H 0.476646 -0.001442 0.000129 -0.000010 0.000009 0.002817 8 C -0.001442 4.899280 0.636426 -0.034038 -0.043103 0.390268 9 C 0.000129 0.636426 5.069841 0.392099 0.394100 -0.036775 10 H -0.000010 -0.034038 0.392099 0.486763 -0.026053 -0.002914 11 H 0.000009 -0.043103 0.394100 -0.026053 0.490651 0.003002 12 H 0.002817 0.390268 -0.036775 -0.002914 0.003002 0.491445 13 H -0.000111 -0.001744 0.002671 -0.000039 0.000999 0.000013 14 H 0.000010 -0.000107 0.000000 0.000000 0.000004 0.000002 15 H -0.000105 0.000004 0.000000 0.000000 0.000000 0.000000 16 H -0.001439 -0.000101 0.000001 0.000000 0.000000 -0.000003 13 14 15 16 1 C 0.000098 0.002364 -0.029847 0.381194 2 C 0.002366 -0.029807 0.381783 -0.029550 3 C -0.029353 0.381163 -0.029996 0.002370 4 C 0.378284 -0.028795 0.002351 0.000276 5 C -0.031840 0.001785 0.000270 0.001709 6 C 0.002839 0.000295 0.002382 -0.028843 7 H -0.000111 0.000010 -0.000105 -0.001439 8 C -0.001744 -0.000107 0.000004 -0.000101 9 C 0.002671 0.000000 0.000000 0.000001 10 H -0.000039 0.000000 0.000000 0.000000 11 H 0.000999 0.000004 0.000000 0.000000 12 H 0.000013 0.000002 0.000000 -0.000003 13 H 0.471322 -0.001415 -0.000103 0.000010 14 H -0.001415 0.474128 -0.001389 -0.000107 15 H -0.000103 -0.001389 0.474397 -0.001374 16 H 0.000010 -0.000107 -0.001374 0.473601 Mulliken charges: 1 1 C -0.197097 2 C -0.204692 3 C -0.198060 4 C -0.218183 5 C 0.026829 6 C -0.224255 7 H 0.202221 8 C -0.150930 9 C -0.402220 10 H 0.182037 11 H 0.181037 12 H 0.191559 13 H 0.206000 14 H 0.201870 15 H 0.201628 16 H 0.202256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005159 2 C -0.003064 3 C 0.003810 4 C -0.012183 5 C 0.026829 6 C -0.022034 8 C 0.040629 9 C -0.039146 Electronic spatial extent (au): = 984.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1099 Y= -0.0259 Z= -0.0230 Tot= 0.1153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3956 YY= -42.2387 ZZ= -52.7069 XY= 0.0339 XZ= 0.4596 YZ= 0.6795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3848 YY= 3.5417 ZZ= -6.9265 XY= 0.0339 XZ= 0.4596 YZ= 0.6795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9117 YYY= -0.0539 ZZZ= -0.1038 XYY= 1.5513 XXY= 0.1102 XXZ= 1.7613 XZZ= -0.8526 YZZ= 0.0959 YYZ= -0.4077 XYZ= -3.2666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.2784 YYYY= -301.8622 ZZZZ= -65.5204 XXXY= 1.5554 XXXZ= 2.3872 YYYX= 1.2262 YYYZ= 0.0172 ZZZX= 0.2997 ZZZY= 1.3209 XXYY= -200.9207 XXZZ= -191.1976 YYZZ= -71.3470 XXYZ= 6.4538 YYXZ= 1.2945 ZZXY= -0.5510 N-N= 3.198174286920D+02 E-N=-1.355228522699D+03 KE= 3.069613524983D+02 B after Tr= -0.000717 -0.012723 -0.003825 Rot= 0.999985 0.004868 0.000692 -0.002239 Ang= 0.62 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.39652757 B2=1.39737707 B3=1.39411862 B4=1.40456893 B5=1.3945546 B6=1.08895313 B7=1.47169146 B8=1.34293501 B9=1.08485685 B10=1.08585891 B11=1.09028731 B12=1.08772277 B13=1.08762507 B14=1.08731449 B15=1.08754529 A1=119.59044458 A2=120.30625955 A3=120.63961662 A4=120.05984662 A5=119.82728338 A6=119.49159748 A7=125.23699005 A8=121.15242306 A9=122.09208808 A10=116.03186929 A11=119.55650847 A12=119.68258678 A13=120.21629926 A14=120.11343807 D1=0.16763378 D2=0.7838811 D3=-0.28325912 D4=-179.77653563 D5=-178.85349632 D6=153.27902152 D7=179.76086588 D8=-1.09672065 D9=-25.25645045 D10=177.05234288 D11=179.77704646 D12=-179.71204625 D13=179.51920372 1\1\GINC-COMPUTE-0-2\FOpt\RMP2-FC\6-31G(d)\C8H8\ZDANOVSKAIA\24-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Styrene\\0,1\C,0.0019 692986,0.0700821497,0.001476327\C,0.0025695674,0.0423765018,1.39772891 22\C,1.2166318328,-0.02879883,2.0859509371\C,2.4212273248,-0.068468102 3,1.3852778467\C,2.4347389801,-0.021131832,-0.0184281767\C,1.207574869 8,0.0327992499,-0.698457759\H,1.2028505155,0.0582702262,-1.787102705\C ,3.6893524497,-0.0338106785,-0.787622582\C,4.8750338253,0.4138583565,- 0.3435206161\H,5.7613362779,0.3690033276,-0.9675161035\H,4.9943210932, 0.8484773112,0.6443895418\H,3.6231278562,-0.4208118829,-1.8047611137\H ,3.3594279191,-0.159178774,1.9281333033\H,1.2241130603,-0.0700811136,3 .1727665096\H,-0.9361218654,0.0666139363,1.9459293638\H,-0.9383149219, 0.1175277848,-0.542921732\\Version=EM64L-G09RevD.01\State=1-A\HF=-307. 5831723\MP2=-308.5934388\RMSD=2.295e-09\RMSF=3.670e-05\Dipole=-0.03092 45,-0.0051438,0.0062852\PG=C01 [X(C8H8)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 47 minutes 57.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:54:11 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" ------- Styrene ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0027112009,0.057422564,-0.0008211708 C,0,0.0033114697,0.0297169161,1.3954314145 C,0,1.217373735,-0.0414584157,2.0836534394 C,0,2.4219692271,-0.081127688,1.382980349 C,0,2.4354808823,-0.0337914177,-0.0207256744 C,0,1.2083167721,0.0201396642,-0.7007552567 H,0,1.2035924178,0.0456106405,-1.7894002027 C,0,3.690094352,-0.0464702642,-0.7899200797 C,0,4.8757757276,0.4011987709,-0.3458181138 H,0,5.7620781802,0.3563437419,-0.9698136012 H,0,4.9950629955,0.8358177255,0.642092044 H,0,3.6238697585,-0.4334714686,-1.8070586114 H,0,3.3601698213,-0.1718383596,1.9258358056 H,0,1.2248549626,-0.0827406993,3.1704690119 H,0,-0.9353799631,0.0539543506,1.943631866 H,0,-0.9375730197,0.1048681991,-0.5452192298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3946 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3974 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3941 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4046 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.404 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4717 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.089 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3429 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0598 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1134 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.8264 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5904 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.2163 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.1908 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3063 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0035 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.6826 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6396 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.7899 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.5565 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.4853 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.0223 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.4916 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9001 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8273 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.2681 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 125.237 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 116.0319 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 118.7155 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.1524 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 122.0921 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.7503 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -179.712 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.5192 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0904 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.7765 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.6447 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.4204 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1676 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -178.8223 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.5966 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.6066 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7839 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -177.8499 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.777 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 1.1432 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -1.5846 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 178.7493 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 177.0523 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) -2.6137 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 1.4718 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.2996 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -178.8535 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.3751 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -27.0582 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 154.4063 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 153.279 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) -25.2565 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 179.7609 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) -1.0967 calculate D2E/DX2 analytically ! ! D31 D(12,8,9,10) -1.7396 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,11) 177.4028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002711 0.057423 -0.000821 2 6 0 0.003311 0.029717 1.395431 3 6 0 1.217374 -0.041458 2.083653 4 6 0 2.421969 -0.081128 1.382980 5 6 0 2.435481 -0.033791 -0.020726 6 6 0 1.208317 0.020140 -0.700755 7 1 0 1.203592 0.045611 -1.789400 8 6 0 3.690094 -0.046470 -0.789920 9 6 0 4.875776 0.401199 -0.345818 10 1 0 5.762078 0.356344 -0.969814 11 1 0 4.995063 0.835818 0.642092 12 1 0 3.623870 -0.433471 -1.807059 13 1 0 3.360170 -0.171838 1.925836 14 1 0 1.224855 -0.082741 3.170469 15 1 0 -0.935380 0.053954 1.943632 16 1 0 -0.937573 0.104868 -0.545219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396528 0.000000 3 C 2.414584 1.397377 0.000000 4 C 2.790504 2.421228 1.394119 0.000000 5 C 2.434560 2.815135 2.431513 1.404569 0.000000 6 C 1.394555 2.417877 2.785105 2.413537 1.404023 7 H 2.154361 3.403539 3.874057 3.400662 2.156864 8 C 3.772302 4.286483 3.791015 2.516116 1.471691 9 C 4.897342 5.187568 4.413863 3.040156 2.499988 10 H 5.847958 6.234137 5.489649 4.108935 3.481267 11 H 5.093409 5.112231 4.137469 2.830285 2.783345 12 H 4.076305 4.855814 4.591572 3.427107 2.182429 13 H 3.877769 3.404475 2.152552 1.087723 2.159446 14 H 3.401524 2.157678 1.087625 2.151325 3.413464 15 H 2.158917 1.087314 2.159412 3.406519 3.902448 16 H 1.087545 2.158017 3.402378 3.878024 3.416403 6 7 8 9 10 6 C 0.000000 7 H 1.088953 0.000000 8 C 2.484272 2.681442 0.000000 9 C 3.704246 3.961730 1.342935 0.000000 10 H 4.574076 4.641990 2.118428 1.084857 0.000000 11 H 4.099758 4.572946 2.128857 1.085859 1.848363 12 H 2.695286 2.467301 1.090287 2.097419 2.428317 13 H 3.400927 4.301289 2.738594 2.790313 3.799069 14 H 3.872626 4.961575 4.665126 5.091924 6.158013 15 H 3.404315 4.302418 5.373770 6.255533 7.309962 16 H 2.153187 2.477113 4.636603 5.824311 6.717801 11 12 13 14 15 11 H 0.000000 12 H 3.080520 0.000000 13 H 2.310031 3.751332 0.000000 14 H 4.631513 5.536611 2.473180 0.000000 15 H 6.121721 5.923852 4.301517 2.488057 0.000000 16 H 6.094273 4.763277 4.965206 4.303212 2.489373 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 1.764667 -1.050647 0.098396 2 6 0 2.252303 0.257828 0.078549 3 6 0 1.358787 1.325448 -0.041776 4 6 0 -0.011660 1.088436 -0.138029 5 6 0 -0.515951 -0.221907 -0.099229 6 6 0 0.393429 -1.286591 0.004488 7 1 0 0.017043 -2.308242 0.024014 8 6 0 -1.958285 -0.505426 -0.171090 9 6 0 -2.932661 0.328694 0.226791 10 1 0 -3.978151 0.052501 0.139709 11 1 0 -2.718425 1.300479 0.661331 12 1 0 -2.234439 -1.485626 -0.560543 13 1 0 -0.696775 1.923434 -0.266625 14 1 0 1.732634 2.346189 -0.077229 15 1 0 3.321289 0.444512 0.146898 16 1 0 2.453053 -1.888249 0.183851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1068479 1.5493064 1.2024445 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 319.8174286920 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/377259/Gau-20996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RHF) = -307.583172262 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 128 NOA= 20 NOB= 20 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11065686D+02 Disk-based method using ON**2 memory for 20 occupieds at a time. Permanent disk used for amplitudes= 11328660 words. Estimated scratch disk usage= 97753352 words. Actual scratch disk usage= 89130760 words. GetIJB would need an additional 97597592 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 9 to 28 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5071941129D-01 E2= -0.1326903529D+00 alpha-beta T2 = 0.2728209324D+00 E2= -0.7448858062D+00 beta-beta T2 = 0.5071941129D-01 E2= -0.1326903529D+00 ANorm= 0.1172288256D+01 E2 = -0.1010266512D+01 EUMP2 = -0.30859343877405D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 51. 48 vectors produced by pass 0 Test12= 5.93D-15 1.96D-09 XBig12= 4.29D+01 4.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.93D-15 1.96D-09 XBig12= 1.93D+00 3.63D-01. 48 vectors produced by pass 2 Test12= 5.93D-15 1.96D-09 XBig12= 3.65D-02 3.69D-02. 48 vectors produced by pass 3 Test12= 5.93D-15 1.96D-09 XBig12= 2.48D-04 2.05D-03. 48 vectors produced by pass 4 Test12= 5.93D-15 1.96D-09 XBig12= 1.42D-06 1.35D-04. 48 vectors produced by pass 5 Test12= 5.93D-15 1.96D-09 XBig12= 6.37D-09 1.03D-05. 42 vectors produced by pass 6 Test12= 5.93D-15 1.96D-09 XBig12= 3.14D-11 6.16D-07. 3 vectors produced by pass 7 Test12= 5.93D-15 1.96D-09 XBig12= 1.96D-13 4.95D-08. 2 vectors produced by pass 8 Test12= 5.93D-15 1.96D-09 XBig12= 1.21D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 335 with 51 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 18289152 In DefCFB: NBatch= 1 ICI= 28 ICA=108 LFMax= 18 Large arrays: LIAPS= 223727616 LIARS= 43182720 words. Semi-Direct transformation. ModeAB= 4 MOrb= 28 LenV= 32996799 LASXX= 30016035 LTotXX= 30016035 LenRXX= 60742171 LTotAB= 30726136 MaxLAS= 35124992 LenRXY= 0 NonZer= 90758206 LenScr= 137691136 LnRSAI= 35124992 LnScr1= 54228480 LExtra= 0 Total= 287786779 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 1700697 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 28. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5071941129D-01 E2= -0.1326903529D+00 alpha-beta T2 = 0.2728209324D+00 E2= -0.7448858062D+00 beta-beta T2 = 0.5071941129D-01 E2= -0.1326903529D+00 ANorm= 0.1657865951D+01 E2 = -0.1010266512D+01 EUMP2 = -0.30859343877405D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.35D-03 Max=8.05D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=1.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-04 Max=5.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.19D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=3.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.27D-06 Max=2.33D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.71D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-07 Max=3.32D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.66D-08 Max=7.31D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-08 Max=4.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.79D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.85D-09 Max=4.11D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.36D-10 Max=1.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.94D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.97D-11 Max=4.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. 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. Would need an additional 54528614 words for in-memory AO integral storage. DD1Dir will call FoFJK 22 times, MxPair= 38 NAB= 406 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 38 IRICut= 47 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 38 NMatS0= 0 NMatT0= 19 NMatD0= 38 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 8.16% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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 -- -11.24271 -11.23937 -11.23579 -11.23542 -11.23420 Alpha occ. eigenvalues -- -11.23378 -11.23338 -11.22811 -1.15095 -1.06411 Alpha occ. eigenvalues -- -1.00973 -0.98210 -0.84366 -0.82014 -0.76011 Alpha occ. eigenvalues -- -0.69258 -0.64721 -0.62711 -0.60268 -0.58088 Alpha occ. eigenvalues -- -0.57550 -0.52435 -0.50198 -0.48838 -0.48239 Alpha occ. eigenvalues -- -0.39768 -0.33166 -0.30108 Alpha virt. eigenvalues -- 0.11236 0.14451 0.21943 0.23938 0.26426 Alpha virt. eigenvalues -- 0.27459 0.30681 0.31209 0.32945 0.35557 Alpha virt. eigenvalues -- 0.36257 0.38129 0.44427 0.47622 0.47692 Alpha virt. eigenvalues -- 0.51276 0.53068 0.58107 0.64081 0.72760 Alpha virt. eigenvalues -- 0.73995 0.75476 0.76706 0.77772 0.79787 Alpha virt. eigenvalues -- 0.81033 0.82933 0.83482 0.84171 0.84277 Alpha virt. eigenvalues -- 0.85126 0.86230 0.90921 0.92043 0.94386 Alpha virt. eigenvalues -- 0.96177 1.01987 1.09031 1.10336 1.11218 Alpha virt. eigenvalues -- 1.11549 1.13877 1.14320 1.16521 1.19371 Alpha virt. eigenvalues -- 1.19853 1.21689 1.22584 1.24045 1.27607 Alpha virt. eigenvalues -- 1.29645 1.35552 1.38660 1.42449 1.46241 Alpha virt. eigenvalues -- 1.48370 1.49808 1.55888 1.68961 1.70213 Alpha virt. eigenvalues -- 1.70901 1.76753 1.77390 1.79487 1.79711 Alpha virt. eigenvalues -- 1.81339 1.97001 2.04672 2.09782 2.11469 Alpha virt. eigenvalues -- 2.16011 2.22677 2.25191 2.29631 2.30971 Alpha virt. eigenvalues -- 2.32784 2.37596 2.44317 2.45435 2.46484 Alpha virt. eigenvalues -- 2.49085 2.52858 2.55594 2.61151 2.63745 Alpha virt. eigenvalues -- 2.64423 2.71321 2.79905 2.89659 2.92451 Alpha virt. eigenvalues -- 2.96863 2.99053 3.03223 3.09119 3.10243 Alpha virt. eigenvalues -- 3.11829 3.22968 3.30018 3.50911 3.79444 Alpha virt. eigenvalues -- 4.51023 4.52653 4.54188 4.56609 4.67852 Alpha virt. eigenvalues -- 4.75431 4.85108 5.13765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892428 0.552038 -0.042702 -0.035096 -0.039840 0.542030 2 C 0.552038 4.898583 0.548192 -0.047015 -0.026996 -0.047436 3 C -0.042702 0.548192 4.900351 0.541373 -0.041551 -0.035598 4 C -0.035096 -0.047015 0.541373 4.927665 0.563462 -0.039481 5 C -0.039840 -0.026996 -0.041551 0.563462 4.727872 0.555091 6 C 0.542030 -0.047436 -0.035598 -0.039481 0.555091 4.939537 7 H -0.028988 0.002390 0.000121 0.002712 -0.035308 0.380347 8 C 0.003461 0.000128 0.003703 -0.043411 0.388771 -0.047164 9 C -0.000124 0.000018 0.000082 -0.008518 -0.049812 0.002080 10 H 0.000001 0.000000 0.000002 0.000132 0.002105 -0.000087 11 H -0.000003 -0.000003 -0.000013 0.001580 -0.002296 0.000089 12 H 0.000082 0.000001 -0.000083 0.002663 -0.040250 -0.001827 13 H 0.000098 0.002366 -0.029353 0.378284 -0.031840 0.002839 14 H 0.002364 -0.029807 0.381163 -0.028795 0.001785 0.000295 15 H -0.029847 0.381783 -0.029996 0.002351 0.000270 0.002382 16 H 0.381194 -0.029550 0.002370 0.000276 0.001709 -0.028843 7 8 9 10 11 12 1 C -0.028988 0.003461 -0.000124 0.000001 -0.000003 0.000082 2 C 0.002390 0.000128 0.000018 0.000000 -0.000003 0.000001 3 C 0.000121 0.003703 0.000082 0.000002 -0.000013 -0.000083 4 C 0.002712 -0.043411 -0.008518 0.000132 0.001580 0.002663 5 C -0.035308 0.388771 -0.049812 0.002105 -0.002296 -0.040250 6 C 0.380347 -0.047164 0.002080 -0.000087 0.000089 -0.001827 7 H 0.476646 -0.001442 0.000129 -0.000010 0.000009 0.002817 8 C -0.001442 4.899280 0.636426 -0.034038 -0.043103 0.390268 9 C 0.000129 0.636426 5.069841 0.392099 0.394100 -0.036775 10 H -0.000010 -0.034038 0.392099 0.486763 -0.026053 -0.002914 11 H 0.000009 -0.043103 0.394100 -0.026053 0.490651 0.003002 12 H 0.002817 0.390268 -0.036775 -0.002914 0.003002 0.491445 13 H -0.000111 -0.001744 0.002671 -0.000039 0.000999 0.000013 14 H 0.000010 -0.000107 0.000000 0.000000 0.000004 0.000002 15 H -0.000105 0.000004 0.000000 0.000000 0.000000 0.000000 16 H -0.001439 -0.000101 0.000001 0.000000 0.000000 -0.000003 13 14 15 16 1 C 0.000098 0.002364 -0.029847 0.381194 2 C 0.002366 -0.029807 0.381783 -0.029550 3 C -0.029353 0.381163 -0.029996 0.002370 4 C 0.378284 -0.028795 0.002351 0.000276 5 C -0.031840 0.001785 0.000270 0.001709 6 C 0.002839 0.000295 0.002382 -0.028843 7 H -0.000111 0.000010 -0.000105 -0.001439 8 C -0.001744 -0.000107 0.000004 -0.000101 9 C 0.002671 0.000000 0.000000 0.000001 10 H -0.000039 0.000000 0.000000 0.000000 11 H 0.000999 0.000004 0.000000 0.000000 12 H 0.000013 0.000002 0.000000 -0.000003 13 H 0.471322 -0.001415 -0.000103 0.000010 14 H -0.001415 0.474128 -0.001389 -0.000107 15 H -0.000103 -0.001389 0.474397 -0.001374 16 H 0.000010 -0.000107 -0.001374 0.473601 Mulliken charges: 1 1 C -0.197097 2 C -0.204692 3 C -0.198060 4 C -0.218183 5 C 0.026829 6 C -0.224255 7 H 0.202221 8 C -0.150930 9 C -0.402220 10 H 0.182037 11 H 0.181037 12 H 0.191559 13 H 0.206000 14 H 0.201870 15 H 0.201628 16 H 0.202256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005159 2 C -0.003064 3 C 0.003810 4 C -0.012183 5 C 0.026829 6 C -0.022034 8 C 0.040629 9 C -0.039146 APT charges: 1 1 C -0.024182 2 C -0.043357 3 C -0.024504 4 C -0.072437 5 C 0.033750 6 C -0.054065 7 H 0.033733 8 C 0.073375 9 C -0.128562 10 H 0.030390 11 H 0.043626 12 H 0.008268 13 H 0.038733 14 H 0.026864 15 H 0.031590 16 H 0.026778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002596 2 C -0.011767 3 C 0.002360 4 C -0.033704 5 C 0.033750 6 C -0.020332 8 C 0.081643 9 C -0.054546 Electronic spatial extent (au): = 984.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1099 Y= -0.0259 Z= -0.0230 Tot= 0.1153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3956 YY= -42.2387 ZZ= -52.7069 XY= 0.0339 XZ= 0.4596 YZ= 0.6795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3848 YY= 3.5417 ZZ= -6.9265 XY= 0.0339 XZ= 0.4596 YZ= 0.6795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9117 YYY= -0.0539 ZZZ= -0.1038 XYY= 1.5513 XXY= 0.1102 XXZ= 1.7613 XZZ= -0.8526 YZZ= 0.0959 YYZ= -0.4077 XYZ= -3.2666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.2784 YYYY= -301.8622 ZZZZ= -65.5204 XXXY= 1.5554 XXXZ= 2.3872 YYYX= 1.2262 YYYZ= 0.0172 ZZZX= 0.2997 ZZZY= 1.3209 XXYY= -200.9207 XXZZ= -191.1976 YYZZ= -71.3470 XXYZ= 6.4538 YYXZ= 1.2945 ZZXY= -0.5510 N-N= 3.198174286920D+02 E-N=-1.355228522972D+03 KE= 3.069613525731D+02 Exact polarizability: 115.732 -3.117 83.877 0.379 2.282 29.781 Approx polarizability: 99.697 -4.975 85.103 0.140 2.392 34.073 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -1.9552 -0.0004 0.0007 0.0008 2.5867 6.4855 Low frequencies --- 82.5082 191.9208 234.7864 Diagonal vibrational polarizability: 1.2421507 0.7390749 7.3024296 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 -- 82.5073 191.9208 234.7864 Red. masses -- 2.5514 2.6037 2.7189 Frc consts -- 0.0102 0.0565 0.0883 IR Inten -- 0.1319 0.9730 0.9865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.10 0.02 0.02 -0.01 -0.05 -0.03 0.02 2 6 -0.02 0.00 0.09 -0.04 0.04 0.15 0.04 -0.07 0.08 3 6 0.00 0.00 -0.04 -0.06 0.00 0.04 0.11 -0.01 -0.02 4 6 0.00 0.00 -0.14 -0.04 -0.05 -0.12 0.09 0.11 -0.08 5 6 0.00 0.00 -0.12 0.00 -0.07 -0.12 0.00 0.14 -0.08 6 6 -0.02 0.00 -0.01 0.03 -0.04 -0.15 -0.06 0.09 -0.08 7 1 -0.02 0.00 0.00 0.07 -0.06 -0.20 -0.14 0.12 -0.11 8 6 -0.01 0.04 -0.15 -0.01 -0.05 0.14 0.02 -0.01 0.09 9 6 0.06 -0.06 0.23 0.09 0.13 0.03 -0.14 -0.17 0.03 10 1 0.04 0.04 0.21 0.07 0.16 0.29 -0.07 -0.47 0.21 11 1 0.17 -0.23 0.57 0.21 0.26 -0.32 -0.35 0.00 -0.23 12 1 -0.06 0.19 -0.48 -0.11 -0.17 0.50 0.17 -0.15 0.35 13 1 0.00 -0.01 -0.23 -0.05 -0.07 -0.17 0.15 0.17 -0.06 14 1 0.01 0.00 -0.05 -0.10 0.02 0.11 0.20 -0.04 0.01 15 1 -0.03 0.00 0.18 -0.06 0.08 0.33 0.04 -0.13 0.19 16 1 -0.03 0.01 0.20 0.05 0.04 0.01 -0.12 -0.09 0.06 4 5 6 A A A Frequencies -- 396.8028 409.4076 462.3986 Red. masses -- 3.3945 2.9157 4.4298 Frc consts -- 0.3149 0.2879 0.5580 IR Inten -- 0.1170 1.7437 3.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.22 0.08 0.02 -0.10 0.10 0.07 0.18 2 6 0.01 0.01 0.02 0.06 0.04 0.15 0.17 0.04 -0.22 3 6 0.01 -0.01 -0.24 0.03 -0.02 -0.06 0.04 -0.03 0.18 4 6 -0.02 -0.01 0.23 0.04 -0.08 -0.12 0.06 -0.12 -0.05 5 6 0.00 -0.02 0.02 -0.01 -0.05 0.19 -0.05 -0.09 -0.17 6 6 0.03 -0.02 -0.24 0.07 -0.03 -0.06 0.09 -0.01 -0.04 7 1 0.07 -0.04 -0.46 0.15 -0.06 -0.15 0.20 -0.05 0.23 8 6 -0.01 0.01 0.01 -0.07 0.09 0.07 -0.17 0.08 -0.02 9 6 -0.01 0.02 0.00 -0.18 0.03 0.00 -0.20 0.05 0.05 10 1 -0.01 0.02 -0.04 -0.15 0.03 -0.40 -0.18 -0.10 0.21 11 1 -0.03 0.01 0.02 -0.33 -0.07 0.31 -0.30 0.13 -0.08 12 1 -0.02 0.03 -0.02 -0.08 0.22 -0.25 -0.27 0.04 0.13 13 1 -0.04 0.00 0.42 0.03 -0.11 -0.26 0.07 -0.07 0.23 14 1 0.01 -0.02 -0.45 -0.02 -0.01 -0.18 -0.08 0.02 0.29 15 1 0.00 0.02 0.03 0.05 0.07 0.29 0.16 0.07 -0.18 16 1 -0.01 0.03 0.41 0.11 0.02 -0.24 0.07 0.06 0.27 7 8 9 A A A Frequencies -- 494.1101 569.4040 633.0651 Red. masses -- 7.6666 3.2198 6.1948 Frc consts -- 1.1028 0.6151 1.4628 IR Inten -- 0.1801 3.7586 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.29 -0.01 0.08 0.02 -0.29 0.20 -0.03 2 6 -0.11 -0.05 -0.29 0.16 0.00 0.00 -0.01 0.14 0.00 3 6 -0.07 0.06 0.27 0.07 -0.07 0.03 0.21 0.27 0.01 4 6 -0.02 0.06 -0.29 0.02 0.00 -0.02 0.26 -0.16 0.02 5 6 0.06 0.05 0.32 -0.17 0.04 0.12 0.01 -0.13 0.05 6 6 -0.01 -0.04 -0.30 -0.03 0.17 -0.05 -0.20 -0.23 -0.01 7 1 -0.15 0.01 -0.10 0.04 0.15 -0.10 -0.05 -0.28 -0.04 8 6 0.15 0.01 0.10 -0.15 -0.23 -0.04 -0.01 -0.03 -0.03 9 6 0.09 -0.03 -0.04 0.05 -0.02 -0.02 0.02 -0.03 0.00 10 1 0.11 0.04 -0.42 -0.08 0.47 0.06 0.01 -0.02 0.10 11 1 0.00 -0.12 0.20 0.55 -0.13 -0.02 0.07 0.00 -0.10 12 1 0.25 0.07 -0.12 -0.10 -0.22 -0.09 0.00 -0.07 0.07 13 1 -0.09 0.03 -0.07 0.19 0.13 -0.10 0.15 -0.26 -0.02 14 1 0.05 0.00 -0.06 0.03 -0.06 -0.14 0.05 0.33 -0.07 15 1 -0.13 -0.05 0.01 0.16 -0.02 0.02 0.06 -0.28 0.01 16 1 -0.02 -0.03 -0.02 -0.14 -0.04 -0.13 -0.17 0.29 -0.08 10 11 12 A A A Frequencies -- 678.5511 742.9687 798.2178 Red. masses -- 1.5503 1.3869 3.7929 Frc consts -- 0.4206 0.4511 1.4238 IR Inten -- 8.9998 67.3445 0.1354 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.00 0.00 0.06 0.13 -0.17 0.01 2 6 0.00 0.00 0.02 -0.01 0.00 0.04 -0.16 -0.03 -0.02 3 6 -0.03 -0.02 0.03 0.01 0.02 0.06 0.08 0.22 -0.01 4 6 -0.01 -0.02 0.01 0.00 0.02 0.03 0.05 0.18 -0.01 5 6 -0.01 0.00 0.11 0.01 0.00 -0.11 0.05 0.01 0.03 6 6 0.02 -0.01 0.01 0.00 0.00 0.03 0.10 -0.13 0.01 7 1 0.04 -0.02 -0.28 0.02 -0.02 -0.36 0.00 -0.10 -0.02 8 6 0.00 0.08 -0.16 0.00 -0.03 0.09 -0.18 -0.11 -0.05 9 6 0.00 -0.01 0.03 -0.02 0.01 -0.01 -0.11 0.01 0.01 10 1 0.02 -0.23 0.52 -0.02 0.08 -0.24 -0.24 0.41 0.23 11 1 -0.02 0.16 -0.33 -0.03 -0.07 0.18 0.31 -0.04 -0.10 12 1 0.02 -0.09 0.25 -0.04 0.05 -0.09 -0.16 -0.13 -0.03 13 1 0.01 -0.04 -0.25 0.02 -0.02 -0.37 -0.02 0.14 0.03 14 1 -0.01 -0.04 -0.33 0.06 -0.01 -0.32 0.34 0.13 0.04 15 1 0.01 0.03 -0.22 0.04 -0.04 -0.60 -0.16 -0.04 0.11 16 1 0.06 -0.02 -0.34 0.03 -0.01 -0.33 0.33 -0.01 0.04 13 14 15 A A A Frequencies -- 831.5808 861.9560 884.5560 Red. masses -- 1.2516 1.2261 1.2784 Frc consts -- 0.5100 0.5367 0.5893 IR Inten -- 0.0857 0.3271 0.0727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.09 2 6 0.00 0.00 0.00 -0.01 0.01 0.11 0.00 0.00 -0.01 3 6 0.00 0.01 0.06 0.00 0.00 -0.01 0.01 0.00 -0.08 4 6 -0.01 0.01 0.08 0.01 0.00 -0.06 -0.01 0.01 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.01 -0.01 -0.09 0.01 0.00 -0.06 0.00 0.00 -0.06 7 1 -0.04 0.02 0.57 -0.04 0.03 0.58 -0.03 0.02 0.39 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.02 0.00 0.02 0.01 0.00 -0.01 0.01 11 1 0.00 0.00 -0.02 0.01 0.02 -0.04 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.04 -0.05 -0.54 -0.03 0.06 0.55 0.03 -0.04 -0.42 14 1 0.04 -0.03 -0.43 0.02 -0.01 -0.15 -0.03 0.03 0.50 15 1 0.00 0.00 -0.01 0.03 -0.02 -0.49 -0.01 0.00 0.12 16 1 -0.03 0.01 0.41 0.03 -0.01 -0.25 0.04 -0.03 -0.61 16 17 18 A A A Frequencies -- 890.8112 917.2977 1020.9924 Red. masses -- 1.1202 1.3412 1.9762 Frc consts -- 0.5238 0.6649 1.2137 IR Inten -- 0.2600 38.2392 9.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.15 -0.02 -0.01 3 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.01 0.10 -0.14 0.01 5 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.01 0.05 0.16 0.00 7 1 -0.01 0.01 0.13 0.00 0.00 -0.01 0.01 0.18 -0.03 8 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 -0.03 0.07 9 6 0.00 0.01 -0.01 0.01 -0.06 0.15 0.00 0.00 0.00 10 1 0.01 -0.03 0.01 -0.02 0.30 -0.70 0.01 -0.11 0.24 11 1 -0.02 -0.01 0.04 -0.04 0.26 -0.55 -0.01 0.20 -0.43 12 1 -0.02 0.03 -0.05 -0.01 -0.03 0.09 -0.01 0.27 -0.67 13 1 -0.01 0.02 0.23 0.02 0.01 -0.01 0.10 -0.16 -0.02 14 1 0.04 -0.04 -0.58 0.00 0.00 -0.04 -0.03 0.03 0.02 15 1 -0.04 0.03 0.61 -0.01 0.01 0.05 -0.16 -0.02 -0.03 16 1 0.03 -0.02 -0.45 0.00 0.00 -0.04 0.00 -0.02 0.02 19 20 21 A A A Frequencies -- 1024.2314 1056.9981 1076.3123 Red. masses -- 1.7190 1.9077 1.7116 Frc consts -- 1.0625 1.2557 1.1682 IR Inten -- 12.2009 5.7521 0.2419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.04 -0.11 0.01 -0.04 0.12 -0.01 2 6 0.12 0.02 0.01 0.08 -0.01 0.01 -0.11 -0.04 -0.01 3 6 -0.01 -0.04 0.00 0.04 0.16 -0.01 0.04 -0.09 0.00 4 6 -0.08 0.11 -0.02 -0.05 0.01 -0.01 0.01 0.08 0.00 5 6 0.02 0.00 0.01 -0.08 -0.04 0.02 -0.03 -0.04 0.02 6 6 -0.04 -0.14 0.00 -0.02 0.05 -0.01 0.06 -0.01 0.00 7 1 -0.03 -0.15 -0.02 -0.12 0.08 0.00 0.37 -0.11 0.04 8 6 0.00 -0.03 0.07 -0.04 -0.06 -0.02 -0.04 -0.05 -0.02 9 6 0.00 -0.01 0.01 0.11 0.05 0.02 0.07 0.04 0.01 10 1 0.00 -0.08 0.25 0.26 -0.47 -0.17 0.17 -0.32 -0.13 11 1 0.01 0.20 -0.47 -0.44 0.15 0.03 -0.32 0.09 0.07 12 1 -0.03 0.28 -0.67 -0.39 0.05 -0.03 -0.33 0.01 0.02 13 1 -0.03 0.16 -0.02 -0.20 -0.10 0.00 0.17 0.22 -0.01 14 1 0.00 -0.04 0.02 -0.04 0.20 0.00 0.40 -0.22 0.06 15 1 0.13 0.03 -0.01 0.11 -0.10 0.01 -0.10 -0.15 -0.01 16 1 0.01 0.05 0.01 -0.14 -0.27 0.01 0.13 0.28 0.01 22 23 24 A A A Frequencies -- 1132.4748 1215.3557 1234.5508 Red. masses -- 1.5642 1.0679 1.1247 Frc consts -- 1.1820 0.9294 1.0100 IR Inten -- 3.6253 0.0310 0.0922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.01 -0.03 -0.02 0.00 -0.03 -0.04 0.00 2 6 0.03 -0.08 0.01 -0.01 0.05 0.00 -0.01 0.00 0.00 3 6 0.02 0.05 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 4 6 -0.10 0.01 -0.01 0.01 0.00 0.00 0.04 0.03 0.00 5 6 0.06 -0.04 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 6 6 0.09 0.06 0.01 0.00 0.00 0.00 0.05 -0.02 0.00 7 1 0.39 -0.04 0.03 0.15 -0.06 0.01 0.50 -0.19 0.04 8 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.17 0.10 0.00 0.01 0.01 0.01 -0.02 -0.01 11 1 0.10 -0.01 -0.06 0.00 0.01 -0.01 0.02 -0.01 0.00 12 1 0.09 0.01 -0.02 -0.01 0.00 0.00 0.04 0.01 -0.01 13 1 -0.46 -0.27 0.01 -0.13 -0.11 0.00 0.40 0.33 0.00 14 1 0.19 0.00 0.01 0.45 -0.17 0.04 -0.43 0.17 -0.04 15 1 0.10 -0.53 0.03 -0.11 0.66 -0.04 -0.01 -0.01 0.00 16 1 -0.31 -0.14 -0.02 -0.39 -0.32 -0.02 -0.35 -0.30 -0.01 25 26 27 A A A Frequencies -- 1259.5347 1346.9653 1375.7442 Red. masses -- 2.3370 1.4382 1.2675 Frc consts -- 2.1844 1.5374 1.4134 IR Inten -- 1.7871 1.5882 1.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 2 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 3 6 -0.07 -0.06 0.00 0.01 -0.03 0.00 0.03 -0.03 0.00 4 6 0.06 0.04 0.00 0.03 0.01 0.00 0.05 0.03 0.00 5 6 0.28 0.00 0.03 0.02 0.09 0.00 0.00 0.09 0.00 6 6 0.04 0.02 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 7 1 -0.44 0.21 -0.04 0.23 -0.11 0.02 0.40 -0.16 0.04 8 6 -0.06 -0.10 -0.04 -0.04 -0.11 -0.04 -0.01 0.03 0.02 9 6 -0.03 0.03 0.01 0.00 0.10 0.04 0.02 -0.06 -0.03 10 1 -0.05 0.06 0.03 0.02 0.01 0.00 0.03 -0.05 -0.03 11 1 -0.21 0.06 0.06 -0.41 0.18 0.10 0.19 -0.09 -0.06 12 1 -0.56 -0.02 0.06 0.63 -0.26 -0.14 -0.48 0.15 0.08 13 1 0.02 -0.01 -0.01 -0.25 -0.23 -0.01 -0.36 -0.32 0.00 14 1 -0.37 0.04 -0.03 -0.22 0.05 -0.02 -0.32 0.10 -0.03 15 1 0.00 0.03 0.00 -0.02 0.11 -0.01 -0.04 0.23 -0.01 16 1 -0.32 -0.15 -0.01 0.11 0.09 0.00 0.22 0.17 0.01 28 29 30 A A A Frequencies -- 1461.8451 1490.2593 1509.5999 Red. masses -- 4.5415 1.5838 1.9338 Frc consts -- 5.7182 2.0725 2.5964 IR Inten -- 2.5856 4.9586 3.3753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.00 0.08 0.07 0.00 0.14 0.03 0.01 2 6 -0.05 0.27 -0.02 0.00 -0.03 0.00 -0.02 0.08 -0.01 3 6 0.13 -0.10 0.01 -0.09 0.00 -0.01 -0.13 -0.02 -0.01 4 6 -0.12 -0.15 0.00 0.09 0.05 0.00 0.10 -0.02 0.01 5 6 -0.01 0.30 -0.01 0.03 -0.01 0.00 -0.03 0.11 0.00 6 6 0.22 -0.13 0.02 -0.04 -0.02 0.00 -0.10 -0.05 -0.01 7 1 -0.20 0.02 -0.01 -0.06 -0.02 -0.01 0.17 -0.16 0.02 8 6 -0.11 0.01 0.01 -0.12 0.03 0.02 0.04 -0.03 0.00 9 6 0.03 0.00 0.00 0.00 0.03 0.01 0.03 -0.03 -0.02 10 1 0.17 -0.39 -0.20 0.20 -0.57 -0.27 -0.09 0.35 0.14 11 1 0.32 -0.07 -0.03 0.53 -0.08 -0.06 -0.35 0.04 0.04 12 1 -0.07 0.00 0.02 0.27 -0.06 -0.03 -0.24 0.05 0.02 13 1 0.01 -0.05 0.01 -0.14 -0.15 0.01 -0.07 -0.18 0.00 14 1 0.04 -0.07 0.00 0.04 -0.06 0.01 0.28 -0.18 0.04 15 1 0.07 -0.49 0.03 0.01 -0.13 0.01 0.08 -0.50 0.03 16 1 -0.17 -0.16 0.00 -0.19 -0.16 -0.01 -0.20 -0.27 0.00 31 32 33 A A A Frequencies -- 1556.1564 1651.1255 1677.8339 Red. masses -- 2.2471 5.3053 5.5722 Frc consts -- 3.2061 8.5216 9.2422 IR Inten -- 11.5245 1.9970 1.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.00 -0.01 -0.20 0.01 0.26 0.14 0.01 2 6 -0.10 -0.03 -0.01 -0.07 0.35 -0.02 -0.13 -0.05 -0.01 3 6 0.14 -0.08 0.02 0.12 -0.19 0.02 0.27 -0.01 0.02 4 6 0.03 0.10 0.00 0.06 0.18 -0.01 -0.27 -0.15 -0.01 5 6 -0.15 -0.04 -0.01 0.03 -0.27 0.01 0.20 0.07 0.01 6 6 0.09 -0.08 0.01 -0.15 0.15 -0.02 -0.29 0.01 -0.02 7 1 -0.45 0.10 -0.04 0.30 0.00 0.02 0.31 -0.22 0.03 8 6 0.04 0.02 0.01 0.07 -0.02 -0.02 0.02 -0.05 -0.02 9 6 0.03 -0.03 -0.01 -0.08 0.05 0.03 -0.05 0.05 0.02 10 1 -0.04 0.17 0.08 -0.02 -0.15 -0.04 -0.01 -0.13 -0.07 11 1 -0.15 0.01 0.00 0.21 0.02 -0.03 0.13 0.02 0.01 12 1 0.05 0.03 0.00 0.05 -0.02 -0.02 -0.10 -0.04 0.00 13 1 -0.35 -0.19 -0.01 -0.29 -0.08 0.00 0.25 0.29 0.00 14 1 -0.46 0.13 -0.04 -0.24 -0.09 -0.02 -0.25 0.19 -0.03 15 1 -0.13 0.02 -0.01 0.07 -0.49 0.03 -0.16 0.00 -0.01 16 1 -0.37 -0.24 -0.02 0.21 -0.05 0.02 -0.21 -0.27 -0.01 34 35 36 A A A Frequencies -- 1714.9189 3197.4590 3211.2168 Red. masses -- 4.3216 1.0841 1.0874 Frc consts -- 7.4883 6.5301 6.6069 IR Inten -- 3.3501 11.5492 7.4777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.05 0.01 0.00 0.01 0.00 -0.02 -0.07 0.00 7 1 -0.08 -0.01 0.00 -0.04 -0.10 0.00 0.29 0.80 -0.02 8 6 0.34 -0.19 -0.08 -0.02 -0.07 -0.03 0.00 -0.01 0.00 9 6 -0.25 0.20 0.10 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.11 -0.41 -0.17 -0.22 -0.06 -0.02 -0.08 -0.02 -0.01 11 1 0.52 0.11 0.01 0.03 0.13 0.06 0.02 0.08 0.04 12 1 -0.42 -0.04 -0.03 0.24 0.85 0.34 0.02 0.07 0.03 13 1 -0.04 -0.08 0.03 0.00 0.00 0.00 0.06 -0.07 0.01 14 1 0.06 -0.01 0.01 0.00 0.00 0.00 0.05 0.14 0.00 15 1 0.00 0.04 0.00 0.01 0.00 0.00 -0.19 -0.03 -0.01 16 1 -0.04 0.00 0.00 -0.02 0.02 0.00 0.26 -0.32 0.03 37 38 39 A A A Frequencies -- 3216.9041 3220.2057 3229.0186 Red. masses -- 1.0724 1.0821 1.0908 Frc consts -- 6.5389 6.6114 6.7011 IR Inten -- 1.1475 1.6248 7.8912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 2 6 0.01 0.00 0.00 0.03 0.01 0.00 0.05 0.01 0.00 3 6 -0.01 -0.02 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 4 6 -0.02 0.02 0.00 -0.02 0.03 0.00 0.03 -0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 7 1 -0.06 -0.18 0.00 -0.09 -0.24 0.00 -0.11 -0.29 0.01 8 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.00 10 1 -0.50 -0.14 -0.05 0.29 0.08 0.03 -0.10 -0.03 -0.01 11 1 0.14 0.57 0.26 -0.07 -0.31 -0.14 0.02 0.09 0.04 12 1 -0.06 -0.21 -0.09 0.02 0.09 0.04 -0.02 -0.05 -0.02 13 1 0.23 -0.28 0.04 0.26 -0.32 0.05 -0.34 0.42 -0.06 14 1 0.09 0.25 -0.01 0.21 0.56 -0.02 -0.04 -0.11 0.00 15 1 -0.10 -0.02 -0.01 -0.39 -0.07 -0.03 -0.54 -0.09 -0.03 16 1 -0.02 0.03 0.00 0.08 -0.10 0.01 0.33 -0.40 0.04 40 41 42 A A A Frequencies -- 3236.3946 3246.0478 3308.1126 Red. masses -- 1.0951 1.0995 1.1169 Frc consts -- 6.7584 6.8257 7.2015 IR Inten -- 26.4065 13.3515 11.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.06 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.04 0.00 0.01 0.04 0.00 0.00 0.00 0.00 4 6 -0.03 0.04 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.18 0.00 0.05 0.12 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.03 10 1 0.06 0.02 0.01 0.02 0.01 0.00 0.72 0.19 0.06 11 1 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.12 0.58 0.26 12 1 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.07 0.03 13 1 0.36 -0.43 0.07 0.16 -0.19 0.03 -0.02 0.02 0.00 14 1 -0.19 -0.50 0.02 -0.17 -0.46 0.02 0.00 0.00 0.00 15 1 0.17 0.03 0.01 -0.67 -0.12 -0.04 0.00 0.00 0.00 16 1 0.36 -0.43 0.04 -0.29 0.36 -0.04 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 353.396313 1164.870412 1500.893525 X 0.999992 -0.003936 -0.000374 Y 0.003939 0.999967 0.007065 Z 0.000346 -0.007067 0.999975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24509 0.07435 0.05771 Rotational constants (GHZ): 5.10685 1.54931 1.20244 Zero-point vibrational energy 351406.6 (Joules/Mol) 83.98820 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.71 276.13 337.80 570.91 589.05 (Kelvin) 665.29 710.91 819.24 910.84 976.28 1068.96 1148.46 1196.46 1240.16 1272.68 1281.68 1319.79 1468.98 1473.64 1520.78 1548.57 1629.38 1748.62 1776.24 1812.19 1937.98 1979.39 2103.27 2144.15 2171.97 2238.96 2375.60 2414.03 2467.38 4600.42 4620.22 4628.40 4633.15 4645.83 4656.44 4670.33 4759.63 Zero-point correction= 0.133844 (Hartree/Particle) Thermal correction to Energy= 0.140768 Thermal correction to Enthalpy= 0.141712 Thermal correction to Gibbs Free Energy= 0.102742 Sum of electronic and zero-point Energies= -308.459595 Sum of electronic and thermal Energies= -308.452671 Sum of electronic and thermal Enthalpies= -308.451726 Sum of electronic and thermal Free Energies= -308.490697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.333 26.868 82.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.915 Vibrational 86.556 20.906 14.269 Vibration 1 0.600 1.961 3.830 Vibration 2 0.634 1.851 2.209 Vibration 3 0.655 1.788 1.842 Vibration 4 0.763 1.477 0.974 Vibration 5 0.774 1.450 0.929 Vibration 6 0.820 1.333 0.759 Vibration 7 0.850 1.263 0.673 Vibration 8 0.925 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.552314D-47 -47.257814 -108.815137 Total V=0 0.202251D+15 14.305890 32.940528 Vib (Bot) 0.470433D-60 -60.327502 -138.909207 Vib (Bot) 1 0.249508D+01 0.397084 0.914321 Vib (Bot) 2 0.104210D+01 0.017908 0.041234 Vib (Bot) 3 0.837111D+00 -0.077217 -0.177798 Vib (Bot) 4 0.450230D+00 -0.346566 -0.797997 Vib (Bot) 5 0.432333D+00 -0.364181 -0.838558 Vib (Bot) 6 0.367108D+00 -0.435206 -1.002099 Vib (Bot) 7 0.334359D+00 -0.475787 -1.095539 Vib (Bot) 8 0.270451D+00 -0.567911 -1.307664 Vib (V=0) 0.172267D+02 1.236201 2.846459 Vib (V=0) 1 0.304469D+01 0.483542 1.113398 Vib (V=0) 2 0.165584D+01 0.219018 0.504308 Vib (V=0) 3 0.147507D+01 0.168812 0.388703 Vib (V=0) 4 0.117284D+01 0.069237 0.159424 Vib (V=0) 5 0.116099D+01 0.064830 0.149276 Vib (V=0) 6 0.112030D+01 0.049333 0.113594 Vib (V=0) 7 0.110149D+01 0.041982 0.096668 Vib (V=0) 8 0.106846D+01 0.028757 0.066216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.281379D+06 5.449291 12.547457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051066 0.000003881 0.000078420 2 6 -0.000011107 0.000002601 -0.000068875 3 6 0.000067475 0.000006579 -0.000030107 4 6 -0.000048298 -0.000013362 0.000040527 5 6 -0.000045833 -0.000021961 0.000010675 6 6 0.000104300 -0.000017362 -0.000009315 7 1 -0.000013164 0.000003680 0.000023312 8 6 0.000079971 0.000062670 -0.000012664 9 6 -0.000059888 0.000015313 -0.000073038 10 1 0.000029201 -0.000013519 0.000028860 11 1 0.000024987 -0.000011264 -0.000021352 12 1 -0.000017092 -0.000010631 0.000030602 13 1 -0.000045153 -0.000005708 -0.000000782 14 1 -0.000017457 0.000000262 -0.000004513 15 1 0.000005701 -0.000005138 -0.000002309 16 1 -0.000002576 0.000003958 0.000010558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104300 RMS 0.000036699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106143 RMS 0.000030709 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 --- 0.00286 0.00849 0.01510 0.01538 0.02039 Eigenvalues --- 0.02101 0.02201 0.02273 0.02319 0.02327 Eigenvalues --- 0.02544 0.03148 0.03960 0.11028 0.11453 Eigenvalues --- 0.11539 0.11930 0.12214 0.12678 0.13202 Eigenvalues --- 0.13868 0.17850 0.19232 0.19581 0.20077 Eigenvalues --- 0.20810 0.33940 0.35277 0.36255 0.36482 Eigenvalues --- 0.36767 0.36834 0.36986 0.37104 0.37716 Eigenvalues --- 0.37777 0.42672 0.43158 0.48238 0.48548 Eigenvalues --- 0.51970 0.62033 Angle between quadratic step and forces= 72.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00107537 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63905 -0.00009 0.00000 -0.00019 -0.00019 2.63887 R2 2.63533 0.00005 0.00000 0.00013 0.00013 2.63546 R3 2.05516 0.00000 0.00000 -0.00001 -0.00001 2.05515 R4 2.64066 0.00000 0.00000 0.00002 0.00002 2.64068 R5 2.05473 -0.00001 0.00000 -0.00001 -0.00001 2.05471 R6 2.63450 -0.00005 0.00000 -0.00011 -0.00011 2.63439 R7 2.05531 0.00000 0.00000 -0.00001 -0.00001 2.05530 R8 2.65425 0.00002 0.00000 0.00002 0.00002 2.65428 R9 2.05550 -0.00004 0.00000 -0.00008 -0.00008 2.05542 R10 2.65322 -0.00004 0.00000 -0.00010 -0.00010 2.65311 R11 2.78109 0.00007 0.00000 0.00018 0.00018 2.78128 R12 2.05782 -0.00002 0.00000 -0.00006 -0.00006 2.05776 R13 2.53778 -0.00003 0.00000 -0.00011 -0.00011 2.53767 R14 2.06034 -0.00002 0.00000 -0.00006 -0.00006 2.06029 R15 2.05008 0.00001 0.00000 0.00003 0.00003 2.05011 R16 2.05198 -0.00002 0.00000 -0.00002 -0.00002 2.05196 A1 2.09544 -0.00001 0.00000 -0.00006 -0.00006 2.09538 A2 2.09637 -0.00001 0.00000 0.00000 0.00000 2.09637 A3 2.09137 0.00002 0.00000 0.00007 0.00007 2.09143 A4 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A5 2.09817 0.00000 0.00000 0.00005 0.00005 2.09822 A6 2.09772 0.00000 0.00000 -0.00005 -0.00005 2.09768 A7 2.09974 0.00002 0.00000 0.00006 0.00006 2.09980 A8 2.09446 -0.00003 0.00000 -0.00018 -0.00018 2.09428 A9 2.08886 0.00001 0.00000 0.00011 0.00011 2.08897 A10 2.10556 0.00000 0.00000 -0.00002 -0.00002 2.10554 A11 2.09073 -0.00002 0.00000 -0.00006 -0.00006 2.09066 A12 2.08665 0.00002 0.00000 0.00008 0.00008 2.08674 A13 2.06796 -0.00004 0.00000 -0.00006 -0.00006 2.06790 A14 2.12969 0.00011 0.00000 0.00030 0.00030 2.12999 A15 2.08552 -0.00007 0.00000 -0.00024 -0.00024 2.08528 A16 2.11011 0.00002 0.00000 0.00007 0.00007 2.11018 A17 2.09138 -0.00003 0.00000 -0.00017 -0.00017 2.09121 A18 2.08162 0.00000 0.00000 0.00009 0.00009 2.08172 A19 2.18580 0.00011 0.00000 0.00027 0.00027 2.18607 A20 2.02514 -0.00008 0.00000 -0.00035 -0.00035 2.02479 A21 2.07198 -0.00003 0.00000 0.00009 0.00009 2.07207 A22 2.11451 0.00002 0.00000 0.00026 0.00026 2.11477 A23 2.13091 0.00002 0.00000 0.00003 0.00003 2.13094 A24 2.03768 -0.00004 0.00000 -0.00028 -0.00028 2.03740 D1 -0.00494 0.00000 0.00000 0.00015 0.00015 -0.00480 D2 -3.13657 0.00000 0.00000 0.00015 0.00015 -3.13642 D3 3.13320 0.00000 0.00000 0.00010 0.00010 3.13330 D4 0.00158 0.00000 0.00000 0.00010 0.00010 0.00168 D5 -0.00964 0.00000 0.00000 -0.00020 -0.00020 -0.00984 D6 -3.13769 0.00000 0.00000 0.00008 0.00008 -3.13761 D7 3.13539 0.00000 0.00000 -0.00015 -0.00015 3.13524 D8 0.00734 0.00000 0.00000 0.00013 0.00013 0.00747 D9 0.00293 0.00000 0.00000 -0.00011 -0.00011 0.00282 D10 -3.12104 0.00000 0.00000 0.00005 0.00005 -3.12099 D11 3.13455 0.00000 0.00000 -0.00011 -0.00011 3.13444 D12 0.01059 0.00000 0.00000 0.00005 0.00005 0.01064 D13 0.01368 0.00000 0.00000 0.00012 0.00012 0.01380 D14 -3.10407 0.00000 0.00000 0.00005 0.00005 -3.10401 D15 3.13770 0.00000 0.00000 -0.00004 -0.00004 3.13766 D16 0.01995 0.00000 0.00000 -0.00010 -0.00010 0.01985 D17 -0.02766 0.00000 0.00000 -0.00017 -0.00017 -0.02783 D18 3.11976 0.00000 0.00000 0.00001 0.00001 3.11977 D19 3.09015 -0.00001 0.00000 -0.00010 -0.00010 3.09004 D20 -0.04562 0.00000 0.00000 0.00007 0.00007 -0.04555 D21 0.02569 0.00001 0.00000 0.00021 0.00021 0.02590 D22 -3.12937 0.00000 0.00000 -0.00008 -0.00008 -3.12944 D23 -3.12158 0.00000 0.00000 0.00004 0.00004 -3.12154 D24 0.00655 0.00000 0.00000 -0.00024 -0.00024 0.00630 D25 -0.47226 -0.00001 0.00000 -0.00201 -0.00201 -0.47426 D26 2.69490 -0.00002 0.00000 -0.00251 -0.00251 2.69239 D27 2.67522 -0.00001 0.00000 -0.00183 -0.00183 2.67339 D28 -0.44081 -0.00002 0.00000 -0.00234 -0.00234 -0.44314 D29 3.13742 -0.00003 0.00000 -0.00085 -0.00085 3.13657 D30 -0.01914 0.00000 0.00000 0.00000 0.00000 -0.01914 D31 -0.03036 -0.00002 0.00000 -0.00034 -0.00034 -0.03070 D32 3.09626 0.00001 0.00000 0.00051 0.00051 3.09677 Item Value Threshold Converged? 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