Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65625/Gau-7417.inp -scrdir=/home/rzepa/run/65625/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7418. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2922875.cx1b/rwf ---------------------------------------------------------------------- # rwb97xd/6-311g(d,p) opt(calcall,ts,noeigentest) integral=grid=ultraf ine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: 6 0 -0.02877 -0.50988 -0.69269 8 0 1.96191 -2.24979 -0.40026 7 0 0.43111 -1.10928 -1.6754 6 0 1.20603 -0.12389 0.05017 6 0 2.07336 -1.4818 0.52928 8 0 2.57053 -1.36483 1.61109 6 0 1.82064 1.02248 -0.15198 16 0 2.62999 2.33209 -0.24408 6 0 -1.39475 -0.16881 -0.26517 6 0 -1.61359 0.12626 1.07702 6 0 -2.44555 -0.16291 -1.1822 6 0 -2.89944 0.42026 1.50761 1 0 -0.78118 0.11934 1.7728 6 0 -3.72401 0.1427 -0.74394 1 0 -2.25631 -0.38299 -2.2263 6 0 -3.95087 0.43044 0.59863 1 0 -3.07958 0.63937 2.55297 1 0 -4.54506 0.15823 -1.45047 1 0 -4.9534 0.66535 0.93692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4918 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4714 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.2109 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.681 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.3164 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1963 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.5423 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.3916 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3947 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.3875 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.3856 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.3899 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.3917 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 102.2869 calculate D2E/DX2 analytically ! ! A2 A(3,1,9) 133.3826 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 124.3153 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 111.0995 calculate D2E/DX2 analytically ! ! A5 A(1,4,7) 122.3652 calculate D2E/DX2 analytically ! ! A6 A(5,4,7) 120.4213 calculate D2E/DX2 analytically ! ! A7 A(2,5,4) 104.244 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 142.6016 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 113.1526 calculate D2E/DX2 analytically ! ! A10 A(1,9,10) 118.3853 calculate D2E/DX2 analytically ! ! A11 A(1,9,11) 120.6229 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 120.9844 calculate D2E/DX2 analytically ! ! A13 A(9,10,12) 119.3398 calculate D2E/DX2 analytically ! ! A14 A(9,10,13) 119.7721 calculate D2E/DX2 analytically ! ! A15 A(12,10,13) 120.8875 calculate D2E/DX2 analytically ! ! A16 A(9,11,14) 119.2176 calculate D2E/DX2 analytically ! ! A17 A(9,11,15) 120.0705 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 120.7072 calculate D2E/DX2 analytically ! ! A19 A(10,12,16) 119.9759 calculate D2E/DX2 analytically ! ! A20 A(10,12,17) 119.7673 calculate D2E/DX2 analytically ! ! A21 A(16,12,17) 120.2568 calculate D2E/DX2 analytically ! ! A22 A(11,14,16) 120.0757 calculate D2E/DX2 analytically ! ! A23 A(11,14,18) 119.7474 calculate D2E/DX2 analytically ! ! A24 A(16,14,18) 120.1768 calculate D2E/DX2 analytically ! ! A25 A(12,16,14) 120.4031 calculate D2E/DX2 analytically ! ! A26 A(12,16,19) 119.8142 calculate D2E/DX2 analytically ! ! A27 A(14,16,19) 119.7827 calculate D2E/DX2 analytically ! ! A28 L(4,7,8,17,-1) 180.2602 calculate D2E/DX2 analytically ! ! A29 L(4,7,8,17,-2) 172.3313 calculate D2E/DX2 analytically ! ! D1 D(3,1,4,5) -61.6623 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,7) 90.8493 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,5) 119.5891 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,7) -87.8993 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,10) 159.5263 calculate D2E/DX2 analytically ! ! D6 D(3,1,9,11) -19.4917 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -22.1562 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 158.8258 calculate D2E/DX2 analytically ! ! D9 D(1,4,5,2) 38.1511 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -142.2247 calculate D2E/DX2 analytically ! ! D11 D(7,4,5,2) -114.9698 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,6) 64.6544 calculate D2E/DX2 analytically ! ! D13 D(1,9,10,12) -178.5186 calculate D2E/DX2 analytically ! ! D14 D(1,9,10,13) 1.1991 calculate D2E/DX2 analytically ! ! D15 D(11,9,10,12) 0.4957 calculate D2E/DX2 analytically ! ! D16 D(11,9,10,13) -179.7867 calculate D2E/DX2 analytically ! ! D17 D(1,9,11,14) 179.0206 calculate D2E/DX2 analytically ! ! D18 D(1,9,11,15) -1.7618 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,14) 0.0283 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,15) 179.2459 calculate D2E/DX2 analytically ! ! D21 D(9,10,12,16) -0.6134 calculate D2E/DX2 analytically ! ! D22 D(9,10,12,17) 179.2738 calculate D2E/DX2 analytically ! ! D23 D(13,10,12,16) 179.6721 calculate D2E/DX2 analytically ! ! D24 D(13,10,12,17) -0.4406 calculate D2E/DX2 analytically ! ! D25 D(9,11,14,16) -0.4331 calculate D2E/DX2 analytically ! ! D26 D(9,11,14,18) 179.4691 calculate D2E/DX2 analytically ! ! D27 D(15,11,14,16) -179.6456 calculate D2E/DX2 analytically ! ! D28 D(15,11,14,18) 0.2566 calculate D2E/DX2 analytically ! ! D29 D(10,12,16,14) 0.2148 calculate D2E/DX2 analytically ! ! D30 D(10,12,16,19) -179.6918 calculate D2E/DX2 analytically ! ! D31 D(17,12,16,14) -179.6719 calculate D2E/DX2 analytically ! ! D32 D(17,12,16,19) 0.4216 calculate D2E/DX2 analytically ! ! D33 D(11,14,16,12) 0.3152 calculate D2E/DX2 analytically ! ! D34 D(11,14,16,19) -179.7782 calculate D2E/DX2 analytically ! ! D35 D(18,14,16,12) -179.5865 calculate D2E/DX2 analytically ! ! D36 D(18,14,16,19) 0.3201 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028766 -0.509876 -0.692693 2 8 0 1.961906 -2.249792 -0.400261 3 7 0 0.431113 -1.109281 -1.675396 4 6 0 1.206026 -0.123893 0.050171 5 6 0 2.073356 -1.481801 0.529283 6 8 0 2.570533 -1.364830 1.611094 7 6 0 1.820639 1.022477 -0.151978 8 16 0 2.629994 2.332091 -0.244075 9 6 0 -1.394745 -0.168806 -0.265168 10 6 0 -1.613587 0.126263 1.077019 11 6 0 -2.445552 -0.162911 -1.182202 12 6 0 -2.899440 0.420264 1.507612 13 1 0 -0.781181 0.119339 1.772799 14 6 0 -3.724006 0.142704 -0.743942 15 1 0 -2.256311 -0.382985 -2.226297 16 6 0 -3.950869 0.430443 0.598630 17 1 0 -3.079575 0.639374 2.552973 18 1 0 -4.545062 0.158232 -1.450473 19 1 0 -4.953401 0.665347 0.936923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.660000 0.000000 3 N 1.239548 2.295662 0.000000 4 C 1.491825 2.300802 2.132853 0.000000 5 C 2.618545 1.210902 2.774228 1.680989 0.000000 6 O 3.576973 2.280161 3.929814 2.416254 1.196320 7 C 2.461865 3.284714 2.965801 1.316350 2.607564 8 S 3.917530 4.632967 4.327447 2.854141 3.931120 9 C 1.471396 3.951691 2.491384 2.620203 3.792471 10 C 2.459311 4.540060 3.644606 3.011181 4.059487 11 C 2.490152 4.938845 3.068234 3.854126 5.008910 12 C 3.734605 5.865310 4.854238 4.390341 5.413287 13 H 2.653430 4.226050 3.856062 2.641136 3.501194 14 C 3.752770 6.178329 4.438478 5.000690 6.153822 15 H 2.707397 4.961122 2.837824 4.151772 5.248489 16 C 4.234927 6.568284 5.171432 5.215521 6.320821 17 H 4.600278 6.518083 5.767307 5.021252 5.928524 18 H 4.627908 7.017276 5.139990 5.950339 7.100183 19 H 5.318724 7.622832 6.242316 6.272780 7.358786 6 7 8 9 10 6 O 0.000000 7 C 3.061045 0.000000 8 S 4.136715 1.542280 0.000000 9 C 4.546896 3.430840 4.738508 0.000000 10 C 4.473863 3.756001 4.961748 1.391554 0.000000 11 C 5.865852 4.546085 5.732912 1.394698 2.424844 12 C 5.754813 5.039449 6.107220 2.398720 1.387539 13 H 3.669181 3.360043 4.538741 2.147742 1.084923 14 C 6.887676 5.645132 6.739184 2.398274 2.787479 15 H 6.244038 4.785357 5.931005 2.152718 3.403575 16 C 6.839355 5.850147 6.901752 2.763877 2.405051 17 H 6.068582 5.610314 6.579358 3.381379 2.142625 18 H 7.894593 6.554018 7.593582 3.381775 3.870760 19 H 7.822129 6.870289 7.853704 3.847709 3.385941 11 12 13 14 15 11 C 0.000000 12 C 2.789481 0.000000 13 H 3.403208 2.155899 0.000000 14 C 1.385611 2.413803 3.872306 0.000000 15 H 1.083688 3.873100 4.291982 2.151245 0.000000 16 C 2.406119 1.389912 3.394463 1.391675 3.393141 17 H 3.872619 1.083161 2.482282 3.395824 4.956249 18 H 2.140805 3.395144 4.955582 1.083310 2.476530 19 H 3.386150 2.145812 4.290016 2.147062 4.287103 16 17 18 19 16 C 0.000000 17 H 2.149945 0.000000 18 H 2.150811 4.290306 0.000000 19 H 1.083832 2.474574 2.474584 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.028766 -0.509876 -0.692693 2 8 0 1.961906 -2.249792 -0.400261 3 7 0 0.431113 -1.109281 -1.675396 4 6 0 1.206026 -0.123893 0.050171 5 6 0 2.073356 -1.481801 0.529283 6 8 0 2.570533 -1.364830 1.611094 7 6 0 1.820639 1.022477 -0.151978 8 16 0 2.629994 2.332091 -0.244075 9 6 0 -1.394745 -0.168806 -0.265168 10 6 0 -1.613587 0.126263 1.077019 11 6 0 -2.445552 -0.162911 -1.182202 12 6 0 -2.899440 0.420264 1.507612 13 1 0 -0.781181 0.119339 1.772799 14 6 0 -3.724006 0.142704 -0.743942 15 1 0 -2.256311 -0.382985 -2.226297 16 6 0 -3.950869 0.430443 0.598630 17 1 0 -3.079575 0.639374 2.552973 18 1 0 -4.545062 0.158232 -1.450473 19 1 0 -4.953401 0.665347 0.936923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9487165 0.3820955 0.3389331 Standard basis: 6-311G(d,p) (5D, 7F) There are 290 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 290 basis functions, 502 primitive gaussians, 304 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.6147761342 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 852.6043128386 Hartrees. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -987.202474519 A.U. after 28 cycles Convg = 0.7684D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 290 NOA= 52 NOB= 52 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.15372294D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 2.06D-14 1.67D-09 XBig12= 1.45D+02 5.70D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 2.06D-14 1.67D-09 XBig12= 2.53D+01 9.64D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 2.06D-14 1.67D-09 XBig12= 1.17D+00 2.12D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 2.06D-14 1.67D-09 XBig12= 2.53D-02 2.44D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 2.06D-14 1.67D-09 XBig12= 3.02D-04 2.74D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 2.06D-14 1.67D-09 XBig12= 3.73D-06 2.66D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 2.06D-14 1.67D-09 XBig12= 3.40D-08 2.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 7 Test12= 2.06D-14 1.67D-09 XBig12= 2.25D-10 1.70D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 8 Test12= 2.06D-14 1.67D-09 XBig12= 1.54D-12 1.19D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.06D-14 1.67D-09 XBig12= 1.05D-14 9.95D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 449 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -89.08455 -19.21615 -19.20371 -14.54510 -10.41830 Alpha occ. eigenvalues -- -10.40313 -10.40018 -10.37272 -10.35099 -10.33239 Alpha occ. eigenvalues -- -10.33077 -10.32698 -10.32465 -10.32413 -8.12610 Alpha occ. eigenvalues -- -6.07342 -6.07162 -6.06684 -1.17306 -1.10737 Alpha occ. eigenvalues -- -1.08815 -1.00410 -0.98047 -0.90459 -0.89211 Alpha occ. eigenvalues -- -0.88134 -0.77185 -0.74494 -0.70066 -0.67460 Alpha occ. eigenvalues -- -0.64065 -0.60807 -0.58399 -0.57478 -0.56719 Alpha occ. eigenvalues -- -0.56153 -0.54882 -0.52841 -0.52743 -0.51208 Alpha occ. eigenvalues -- -0.50510 -0.48769 -0.47549 -0.47270 -0.46407 Alpha occ. eigenvalues -- -0.45652 -0.38606 -0.37209 -0.37009 -0.35710 Alpha occ. eigenvalues -- -0.33382 -0.31865 Alpha virt. eigenvalues -- -0.12697 -0.03597 -0.01956 0.02370 0.04447 Alpha virt. eigenvalues -- 0.08512 0.10396 0.12271 0.13747 0.14902 Alpha virt. eigenvalues -- 0.15805 0.17979 0.18664 0.20307 0.21434 Alpha virt. eigenvalues -- 0.23173 0.23963 0.26846 0.29028 0.29919 Alpha virt. eigenvalues -- 0.31458 0.31855 0.33326 0.33832 0.35487 Alpha virt. eigenvalues -- 0.36385 0.37376 0.41464 0.42712 0.44149 Alpha virt. eigenvalues -- 0.44449 0.45808 0.46730 0.47442 0.47592 Alpha virt. eigenvalues -- 0.48281 0.49371 0.50051 0.50773 0.52533 Alpha virt. eigenvalues -- 0.53196 0.53850 0.55670 0.57712 0.58734 Alpha virt. eigenvalues -- 0.59760 0.60528 0.62789 0.64052 0.65075 Alpha virt. eigenvalues -- 0.65448 0.65763 0.66033 0.66953 0.67224 Alpha virt. eigenvalues -- 0.68447 0.68714 0.70221 0.71643 0.74419 Alpha virt. eigenvalues -- 0.75501 0.77370 0.78761 0.79260 0.79536 Alpha virt. eigenvalues -- 0.80386 0.80891 0.81682 0.84214 0.86447 Alpha virt. eigenvalues -- 0.86866 0.87601 0.88976 0.90084 0.90685 Alpha virt. eigenvalues -- 0.92265 0.93457 0.96285 0.98247 0.99109 Alpha virt. eigenvalues -- 1.01217 1.02587 1.04931 1.06784 1.07600 Alpha virt. eigenvalues -- 1.08307 1.08653 1.09493 1.12669 1.13612 Alpha virt. eigenvalues -- 1.17008 1.17383 1.18637 1.23515 1.25967 Alpha virt. eigenvalues -- 1.29897 1.30416 1.33052 1.34499 1.37945 Alpha virt. eigenvalues -- 1.45217 1.46633 1.47135 1.49017 1.50643 Alpha virt. eigenvalues -- 1.51657 1.51964 1.54834 1.56873 1.58670 Alpha virt. eigenvalues -- 1.59783 1.60541 1.60790 1.62453 1.63565 Alpha virt. eigenvalues -- 1.65409 1.66668 1.68534 1.69714 1.70909 Alpha virt. eigenvalues -- 1.75049 1.76382 1.80015 1.80281 1.82756 Alpha virt. eigenvalues -- 1.83667 1.85838 1.88480 1.89275 1.90885 Alpha virt. eigenvalues -- 1.93499 1.96238 1.96885 1.97155 1.97705 Alpha virt. eigenvalues -- 1.98548 1.98962 2.01988 2.05226 2.05691 Alpha virt. eigenvalues -- 2.08551 2.12057 2.13872 2.16573 2.20685 Alpha virt. eigenvalues -- 2.23596 2.25593 2.30046 2.33976 2.36055 Alpha virt. eigenvalues -- 2.36824 2.40467 2.42391 2.45699 2.48254 Alpha virt. eigenvalues -- 2.57256 2.62445 2.64998 2.65895 2.67025 Alpha virt. eigenvalues -- 2.67660 2.68429 2.69574 2.70236 2.71351 Alpha virt. eigenvalues -- 2.72658 2.73611 2.75438 2.78140 2.79845 Alpha virt. eigenvalues -- 2.81512 2.83380 2.86071 2.87751 2.92131 Alpha virt. eigenvalues -- 2.93346 2.93937 2.95078 2.97085 2.99465 Alpha virt. eigenvalues -- 3.02210 3.04417 3.07585 3.08456 3.12640 Alpha virt. eigenvalues -- 3.17239 3.23397 3.23970 3.31117 3.33348 Alpha virt. eigenvalues -- 3.36708 3.40798 3.42004 3.43323 3.52628 Alpha virt. eigenvalues -- 3.54038 3.55085 3.55732 3.61804 3.64798 Alpha virt. eigenvalues -- 3.70642 3.75022 3.83577 3.87097 3.91770 Alpha virt. eigenvalues -- 4.03343 4.04126 4.05718 4.09309 4.18228 Alpha virt. eigenvalues -- 4.20934 4.35454 4.65076 4.90686 5.05747 Alpha virt. eigenvalues -- 5.06436 5.09129 5.19397 5.63969 5.95334 Alpha virt. eigenvalues -- 7.79827 17.28701 17.29366 17.68819 23.46178 Alpha virt. eigenvalues -- 23.65053 24.01843 24.03372 24.04564 24.12145 Alpha virt. eigenvalues -- 24.17546 24.20962 24.29997 24.41500 35.68164 Alpha virt. eigenvalues -- 50.10858 50.15064 189.00242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087053 0.001107 0.589717 0.212366 -0.034640 0.002586 2 O 0.001107 7.937328 0.000900 -0.130766 0.604618 -0.061418 3 N 0.589717 0.000900 6.544632 -0.011941 -0.010427 0.000737 4 C 0.212366 -0.130766 -0.011941 6.120381 0.066098 -0.092564 5 C -0.034640 0.604618 -0.010427 0.066098 4.296679 0.656963 6 O 0.002586 -0.061418 0.000737 -0.092564 0.656963 7.871003 7 C -0.069508 -0.005823 0.001717 0.362904 -0.044454 -0.008501 8 S -0.002360 0.001161 -0.000938 -0.100449 0.000563 0.002924 9 C 0.223673 0.001856 -0.089027 -0.094529 0.002686 0.000662 10 C -0.056925 0.000034 0.004673 -0.010602 -0.000792 -0.000683 11 C -0.070600 -0.000007 -0.001094 0.008313 -0.000071 0.000000 12 C 0.006172 0.000000 -0.000171 -0.001243 -0.000044 -0.000004 13 H -0.015579 -0.000170 0.000534 0.002836 0.000352 0.002731 14 C 0.008606 0.000001 0.000227 -0.000409 0.000003 0.000000 15 H -0.009761 -0.000006 0.004641 0.000612 -0.000003 0.000000 16 C -0.000509 0.000000 0.000013 0.000038 0.000000 0.000000 17 H -0.000261 0.000000 0.000001 -0.000003 -0.000002 -0.000002 18 H -0.000416 0.000000 -0.000010 0.000000 0.000000 0.000000 19 H 0.000021 0.000000 0.000000 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.069508 -0.002360 0.223673 -0.056925 -0.070600 0.006172 2 O -0.005823 0.001161 0.001856 0.000034 -0.000007 0.000000 3 N 0.001717 -0.000938 -0.089027 0.004673 -0.001094 -0.000171 4 C 0.362904 -0.100449 -0.094529 -0.010602 0.008313 -0.001243 5 C -0.044454 0.000563 0.002686 -0.000792 -0.000071 -0.000044 6 O -0.008501 0.002924 0.000662 -0.000683 0.000000 -0.000004 7 C 5.113299 0.597446 -0.014338 -0.001634 0.000013 -0.000026 8 S 0.597446 15.271804 -0.000175 0.000267 0.000010 0.000133 9 C -0.014338 -0.000175 5.354752 0.472201 0.425749 -0.036002 10 C -0.001634 0.000267 0.472201 4.886610 -0.044706 0.504846 11 C 0.000013 0.000010 0.425749 -0.044706 4.897228 -0.039614 12 C -0.000026 0.000133 -0.036002 0.504846 -0.039614 4.860368 13 H -0.000905 -0.000228 -0.043220 0.423930 0.006625 -0.031496 14 C 0.000021 0.000014 -0.042449 -0.043649 0.507667 -0.048067 15 H 0.000020 0.000008 -0.051624 0.005187 0.432872 -0.000872 16 C -0.000003 -0.000010 -0.045179 -0.054897 -0.055073 0.500316 17 H 0.000006 0.000000 0.007953 -0.039117 -0.000689 0.425397 18 H 0.000000 0.000000 0.008103 -0.000305 -0.038885 0.006190 19 H 0.000000 0.000000 -0.001170 0.007583 0.007550 -0.039420 13 14 15 16 17 18 1 C -0.015579 0.008606 -0.009761 -0.000509 -0.000261 -0.000416 2 O -0.000170 0.000001 -0.000006 0.000000 0.000000 0.000000 3 N 0.000534 0.000227 0.004641 0.000013 0.000001 -0.000010 4 C 0.002836 -0.000409 0.000612 0.000038 -0.000003 0.000000 5 C 0.000352 0.000003 -0.000003 0.000000 -0.000002 0.000000 6 O 0.002731 0.000000 0.000000 0.000000 -0.000002 0.000000 7 C -0.000905 0.000021 0.000020 -0.000003 0.000006 0.000000 8 S -0.000228 0.000014 0.000008 -0.000010 0.000000 0.000000 9 C -0.043220 -0.042449 -0.051624 -0.045179 0.007953 0.008103 10 C 0.423930 -0.043649 0.005187 -0.054897 -0.039117 -0.000305 11 C 0.006625 0.507667 0.432872 -0.055073 -0.000689 -0.038885 12 C -0.031496 -0.048067 -0.000872 0.500316 0.425397 0.006190 13 H 0.506631 -0.001514 -0.000104 0.007350 -0.006668 0.000036 14 C -0.001514 4.872368 -0.030142 0.497264 0.006504 0.422893 15 H -0.000104 -0.030142 0.517974 0.006773 0.000036 -0.006518 16 C 0.007350 0.497264 0.006773 4.880105 -0.039890 -0.038879 17 H -0.006668 0.006504 0.000036 -0.039890 0.525342 -0.000190 18 H 0.000036 0.422893 -0.006518 -0.038879 -0.000190 0.527929 19 H -0.000140 -0.040565 -0.000147 0.424723 -0.006595 -0.006598 19 1 C 0.000021 2 O 0.000000 3 N 0.000000 4 C 0.000002 5 C 0.000000 6 O 0.000000 7 C 0.000000 8 S 0.000000 9 C -0.001170 10 C 0.007583 11 C 0.007550 12 C -0.039420 13 H -0.000140 14 C -0.040565 15 H -0.000147 16 C 0.424723 17 H -0.006595 18 H -0.006598 19 H 0.527888 Mulliken atomic charges: 1 1 C 0.129260 2 O -0.348814 3 N -0.034184 4 C -0.331044 5 C 0.462471 6 O -0.374433 7 C 0.069770 8 S 0.229830 9 C -0.079923 10 C -0.052021 11 C -0.035287 12 C -0.106461 13 H 0.148999 14 C -0.108773 15 H 0.131055 16 C -0.082144 17 H 0.128178 18 H 0.126651 19 H 0.126870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129260 2 O -0.348814 3 N -0.034184 4 C -0.331044 5 C 0.462471 6 O -0.374433 7 C 0.069770 8 S 0.229830 9 C -0.079923 10 C 0.096978 11 C 0.095768 12 C 0.021717 14 C 0.017878 16 C 0.044726 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.351652 2 O -0.747086 3 N 0.162182 4 C -0.852873 5 C 1.213386 6 O -0.751647 7 C 1.082348 8 S -0.490237 9 C -0.078547 10 C -0.085696 11 C 0.012980 12 C -0.040716 13 H 0.080972 14 C -0.074856 15 H 0.074950 16 C 0.011974 17 H 0.041895 18 H 0.042222 19 H 0.047097 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351652 2 O -0.747086 3 N 0.162182 4 C -0.852873 5 C 1.213386 6 O -0.751647 7 C 1.082348 8 S -0.490237 9 C -0.078547 10 C -0.004724 11 C 0.087930 12 C 0.001179 13 H 0.000000 14 C -0.032634 15 H 0.000000 16 C 0.059071 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3321.1733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1004 Y= 5.4054 Z= -1.0803 Tot= 8.2220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.6862 YY= -92.7419 ZZ= -85.0818 XY= 12.6190 XZ= -4.3632 YZ= 1.4113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8171 YY= -7.2386 ZZ= 0.4215 XY= 12.6190 XZ= -4.3632 YZ= 1.4113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.2708 YYY= 21.4045 ZZZ= 0.6501 XYY= 6.1418 XXY= 41.8887 XXZ= -13.4506 XZZ= -26.0565 YZZ= 8.6842 YYZ= 0.5969 XYZ= -1.8704 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2687.4689 YYYY= -905.5455 ZZZZ= -539.0119 XXXY= 27.8791 XXXZ= -32.0412 YYYX= 76.7274 YYYZ= -20.1002 ZZZX= -14.6258 ZZZY= 13.1828 XXYY= -670.2538 XXZZ= -572.6195 YYZZ= -253.5982 XXYZ= 33.0803 YYXZ= -2.1730 ZZXY= 14.1012 N-N= 8.526043128386D+02 E-N=-4.026699823150D+03 KE= 9.849020167730D+02 Exact polarizability: 198.529 28.812 147.124 9.550 8.924 118.510 Approx polarizability: 188.924 38.553 208.865 20.079 34.487 174.183 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015384656 -0.003551145 -0.010607270 2 8 0.012986872 -0.015595777 0.005193508 3 7 -0.000933812 0.028839810 0.017916988 4 6 -0.005774643 0.000363033 -0.025014867 5 6 0.003435127 -0.010004301 -0.001171884 6 8 0.005950107 0.002145388 0.013270068 7 6 -0.000432834 -0.001228872 -0.000235128 8 16 0.000242731 0.000300158 0.000015471 9 6 -0.000005683 -0.001259162 0.000628622 10 6 0.000046691 0.000749574 -0.000040517 11 6 -0.000112892 -0.000139088 0.000046463 12 6 0.000092817 -0.000080745 0.000049440 13 1 0.000003630 -0.000436369 -0.000033119 14 6 0.000042981 0.000108580 -0.000179916 15 1 0.000000547 -0.000316075 0.000051397 16 6 -0.000099154 -0.000029292 0.000074619 17 1 -0.000007078 0.000201276 -0.000038729 18 1 -0.000075416 -0.000051122 0.000085109 19 1 0.000024663 -0.000015872 -0.000010254 ------------------------------------------------------------------- Cartesian Forces: Max 0.028839810 RMS 0.007191363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048301533 RMS 0.009847033 Search for a saddle point. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20169 -0.00367 0.00329 0.01408 0.01578 Eigenvalues --- 0.01720 0.01782 0.01830 0.02136 0.02397 Eigenvalues --- 0.02533 0.02614 0.02803 0.02922 0.02924 Eigenvalues --- 0.05367 0.06314 0.08443 0.10370 0.11118 Eigenvalues --- 0.11536 0.11771 0.12008 0.12397 0.12707 Eigenvalues --- 0.13994 0.16647 0.18369 0.18945 0.19588 Eigenvalues --- 0.19735 0.23834 0.28327 0.29401 0.32345 Eigenvalues --- 0.36081 0.36264 0.36314 0.36413 0.36522 Eigenvalues --- 0.42834 0.42998 0.44517 0.48477 0.48506 Eigenvalues --- 0.52480 0.54258 0.62800 0.73933 0.76593 Eigenvalues --- 0.94238 Eigenvectors required to have negative eigenvalues: D1 A1 R5 D3 A4 1 0.41915 0.38309 -0.34437 0.32478 -0.29669 A2 D2 A9 R4 A5 1 -0.23980 0.23533 0.22555 0.17753 0.16171 RFO step: Lambda0=1.631053269D-02 Lambda=-1.39469667D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11683966 RMS(Int)= 0.04917149 Iteration 2 RMS(Cart)= 0.06814671 RMS(Int)= 0.00954088 Iteration 3 RMS(Cart)= 0.01386600 RMS(Int)= 0.00041938 Iteration 4 RMS(Cart)= 0.00036599 RMS(Int)= 0.00026969 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34241 -0.02850 0.00000 -0.01957 -0.01957 2.32283 R2 2.81914 0.00342 0.00000 0.00865 0.00865 2.82779 R3 2.78053 -0.00003 0.00000 0.00884 0.00884 2.78937 R4 2.28827 0.00471 0.00000 0.03945 0.03945 2.32773 R5 3.17661 0.03542 0.00000 -0.02030 -0.02030 3.15630 R6 2.48754 -0.00086 0.00000 -0.02433 -0.02433 2.46321 R7 2.26072 0.01468 0.00000 0.01260 0.01260 2.27331 R8 2.91449 0.00038 0.00000 0.01715 0.01715 2.93163 R9 2.62966 -0.00003 0.00000 -0.00044 -0.00043 2.62922 R10 2.63560 0.00007 0.00000 -0.00049 -0.00049 2.63511 R11 2.62207 -0.00002 0.00000 0.00021 0.00021 2.62228 R12 2.05021 -0.00002 0.00000 -0.00040 -0.00040 2.04980 R13 2.61842 0.00006 0.00000 -0.00024 -0.00024 2.61819 R14 2.04787 0.00002 0.00000 -0.00021 -0.00021 2.04766 R15 2.62655 0.00006 0.00000 -0.00024 -0.00024 2.62631 R16 2.04688 0.00000 0.00000 -0.00018 -0.00018 2.04670 R17 2.62989 0.00009 0.00000 0.00061 0.00061 2.63049 R18 2.04716 0.00000 0.00000 -0.00018 -0.00018 2.04698 R19 2.04815 -0.00003 0.00000 -0.00014 -0.00014 2.04801 A1 1.78524 -0.01510 0.00000 0.04441 0.04441 1.82965 A2 2.32797 0.00749 0.00000 -0.02947 -0.02947 2.29850 A3 2.16971 0.00747 0.00000 -0.01500 -0.01501 2.15471 A4 1.93905 0.04830 0.00000 -0.01650 -0.01773 1.92132 A5 2.13568 -0.02161 0.00000 0.03933 0.03821 2.17389 A6 2.10175 -0.01769 0.00000 0.01763 0.01622 2.11797 A7 1.81940 0.03141 0.00000 0.00508 0.00463 1.82403 A8 2.48887 -0.01491 0.00000 -0.05122 -0.05168 2.43719 A9 1.97489 -0.01652 0.00000 0.04570 0.04524 2.02013 A10 2.06621 -0.00016 0.00000 -0.01210 -0.01212 2.05410 A11 2.10527 0.00014 0.00000 0.00683 0.00682 2.11208 A12 2.11158 0.00002 0.00000 0.00515 0.00515 2.11673 A13 2.08287 0.00004 0.00000 -0.00362 -0.00362 2.07925 A14 2.09042 -0.00015 0.00000 -0.00048 -0.00049 2.08993 A15 2.10989 0.00012 0.00000 0.00406 0.00405 2.11393 A16 2.08074 -0.00002 0.00000 -0.00307 -0.00307 2.07767 A17 2.09562 -0.00004 0.00000 0.00262 0.00262 2.09824 A18 2.10674 0.00006 0.00000 0.00050 0.00049 2.10723 A19 2.09397 -0.00002 0.00000 0.00045 0.00045 2.09442 A20 2.09033 0.00005 0.00000 -0.00090 -0.00090 2.08943 A21 2.09888 -0.00003 0.00000 0.00045 0.00045 2.09933 A22 2.09572 -0.00003 0.00000 -0.00007 -0.00007 2.09565 A23 2.08999 0.00011 0.00000 0.00050 0.00050 2.09048 A24 2.09748 -0.00008 0.00000 -0.00042 -0.00042 2.09706 A25 2.10143 0.00002 0.00000 0.00116 0.00116 2.10259 A26 2.09115 0.00000 0.00000 -0.00039 -0.00039 2.09077 A27 2.09060 -0.00002 0.00000 -0.00077 -0.00077 2.08983 A28 3.14613 0.00005 0.00000 -0.00085 -0.00085 3.14529 A29 3.00775 -0.00015 0.00000 0.04102 0.04102 3.04877 D1 -1.07621 -0.01998 0.00000 0.08058 0.08016 -0.99605 D2 1.58562 -0.00415 0.00000 0.16827 0.16862 1.75425 D3 2.08722 -0.01443 0.00000 0.08348 0.08313 2.17035 D4 -1.53413 0.00139 0.00000 0.17117 0.17159 -1.36254 D5 2.78426 0.00450 0.00000 -0.00631 -0.00633 2.77793 D6 -0.34019 0.00440 0.00000 0.00170 0.00166 -0.33853 D7 -0.38670 -0.00326 0.00000 -0.00911 -0.00908 -0.39578 D8 2.77203 -0.00336 0.00000 -0.00110 -0.00109 2.77095 D9 0.66586 0.00971 0.00000 0.47778 0.47760 1.14346 D10 -2.48229 0.00679 0.00000 0.43201 0.43186 -2.05043 D11 -2.00660 -0.00403 0.00000 0.38497 0.38512 -1.62148 D12 1.12843 -0.00695 0.00000 0.33920 0.33938 1.46781 D13 -3.11574 -0.00019 0.00000 0.00703 0.00699 -3.10874 D14 0.02093 -0.00026 0.00000 -0.00124 -0.00126 0.01967 D15 0.00865 -0.00010 0.00000 -0.00100 -0.00100 0.00765 D16 -3.13787 -0.00017 0.00000 -0.00927 -0.00925 3.13606 D17 3.12450 0.00014 0.00000 -0.00668 -0.00672 3.11778 D18 -0.03075 0.00025 0.00000 -0.00250 -0.00253 -0.03328 D19 0.00049 0.00005 0.00000 0.00172 0.00173 0.00222 D20 3.12843 0.00016 0.00000 0.00590 0.00592 3.13435 D21 -0.01071 0.00008 0.00000 -0.00119 -0.00119 -0.01190 D22 3.12892 0.00010 0.00000 0.00149 0.00149 3.13041 D23 3.13587 0.00015 0.00000 0.00719 0.00719 -3.14012 D24 -0.00769 0.00017 0.00000 0.00987 0.00988 0.00219 D25 -0.00756 0.00002 0.00000 -0.00025 -0.00026 -0.00782 D26 3.13233 0.00006 0.00000 0.00177 0.00177 3.13410 D27 -3.13541 -0.00009 0.00000 -0.00448 -0.00449 -3.13990 D28 0.00448 -0.00005 0.00000 -0.00246 -0.00246 0.00202 D29 0.00375 -0.00001 0.00000 0.00268 0.00269 0.00643 D30 -3.13621 -0.00003 0.00000 0.00114 0.00114 -3.13507 D31 -3.13587 -0.00003 0.00000 -0.00001 -0.00001 -3.13588 D32 0.00736 -0.00006 0.00000 -0.00155 -0.00156 0.00580 D33 0.00550 -0.00004 0.00000 -0.00193 -0.00192 0.00358 D34 -3.13772 -0.00002 0.00000 -0.00038 -0.00038 -3.13810 D35 -3.13438 -0.00008 0.00000 -0.00396 -0.00396 -3.13834 D36 0.00559 -0.00005 0.00000 -0.00241 -0.00242 0.00317 Item Value Threshold Converged? Maximum Force 0.048302 0.000450 NO RMS Force 0.009847 0.000300 NO Maximum Displacement 0.934186 0.001800 NO RMS Displacement 0.177027 0.001200 NO Predicted change in Energy=-3.815908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039905 -0.582242 -0.693659 2 8 0 2.456256 -1.990239 -0.602654 3 7 0 0.362629 -1.246874 -1.646097 4 6 0 1.200116 -0.156469 0.027644 5 6 0 2.096699 -1.495564 0.466597 6 8 0 2.248145 -1.658376 1.648854 7 6 0 1.747309 1.022131 -0.074992 8 16 0 2.464439 2.397705 -0.089672 9 6 0 -1.400170 -0.192633 -0.273329 10 6 0 -1.585444 0.176742 1.055213 11 6 0 -2.466393 -0.224257 -1.171455 12 6 0 -2.859485 0.510563 1.492197 13 1 0 -0.739240 0.187734 1.733749 14 6 0 -3.731593 0.122635 -0.725922 15 1 0 -2.301417 -0.508097 -2.204101 16 6 0 -3.927472 0.487005 0.603184 17 1 0 -3.016258 0.789429 2.526939 18 1 0 -4.567130 0.108950 -1.415156 19 1 0 -4.920014 0.754215 0.946680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.867326 0.000000 3 N 1.229190 2.454514 0.000000 4 C 1.496400 2.310384 2.166050 0.000000 5 C 2.597196 1.231780 2.744507 1.670244 0.000000 6 O 3.446825 2.285329 3.818534 2.445897 1.202986 7 C 2.480100 3.139332 3.087732 1.303477 2.598880 8 S 3.939114 4.417836 4.485869 2.852382 3.949963 9 C 1.476073 4.267536 2.470502 2.617896 3.804367 10 C 2.454240 4.876440 3.621981 2.987686 4.086717 11 C 2.498856 5.260674 3.045389 3.858201 5.012109 12 C 3.731248 6.236947 4.829026 4.366944 5.444278 13 H 2.640878 4.518134 3.833480 2.605834 3.532947 14 C 3.758518 6.539795 4.414175 4.996751 6.165198 15 H 2.720546 5.234198 2.820337 4.167140 5.239384 16 C 4.235359 6.952896 5.144956 5.199756 6.343491 17 H 4.594824 6.889798 5.742616 4.991894 5.967289 18 H 4.636170 7.375277 5.118019 5.950903 7.107889 19 H 5.319050 8.021336 6.215559 6.255395 7.384189 6 7 8 9 10 6 O 0.000000 7 C 3.226082 0.000000 8 S 4.418264 1.551353 0.000000 9 C 4.376458 3.379588 4.656048 0.000000 10 C 4.291442 3.619294 4.758675 1.391325 0.000000 11 C 5.677825 4.528907 5.688413 1.394440 2.427946 12 C 5.551281 4.892886 5.865814 2.396073 1.387650 13 H 3.512804 3.186015 4.297952 2.147060 1.084709 14 C 6.675989 5.590275 6.631106 2.395782 2.789502 15 H 6.071813 4.823575 5.968909 2.153984 3.406574 16 C 6.620750 5.740159 6.707261 2.759971 2.405346 17 H 5.871688 5.432842 6.282615 3.379006 2.142100 18 H 7.678513 6.519362 7.512541 3.379994 3.872695 19 H 7.595798 6.750466 7.635786 3.843728 3.385943 11 12 13 14 15 11 C 0.000000 12 C 2.790972 0.000000 13 H 3.404850 2.158241 0.000000 14 C 1.385485 2.414770 3.874067 0.000000 15 H 1.083577 3.874497 4.293162 2.151335 0.000000 16 C 2.406240 1.389783 3.395963 1.391997 3.393395 17 H 3.874020 1.083067 2.485156 3.396678 4.957551 18 H 2.140915 3.395593 4.957273 1.083214 2.477224 19 H 3.385877 2.145399 4.291766 2.146819 4.286946 16 17 18 19 16 C 0.000000 17 H 2.150024 0.000000 18 H 2.150763 4.290497 0.000000 19 H 1.083758 2.474418 2.473694 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.005094 -0.652985 -0.639131 2 8 0 2.531328 -1.968981 -0.401900 3 7 0 0.418199 -1.403862 -1.515438 4 6 0 1.220819 -0.115934 0.030142 5 6 0 2.155833 -1.373202 0.608710 6 8 0 2.310326 -1.403654 1.801346 7 6 0 1.733202 1.060437 -0.199350 8 16 0 2.409520 2.447002 -0.362831 9 6 0 -1.376842 -0.260728 -0.260668 10 6 0 -1.574807 0.243489 1.020878 11 6 0 -2.440391 -0.419941 -1.148349 12 6 0 -2.858749 0.584630 1.421737 13 1 0 -0.730261 0.352151 1.692836 14 6 0 -3.715894 -0.064632 -0.740409 15 1 0 -2.265656 -0.807993 -2.144854 16 6 0 -3.924313 0.434360 0.542254 17 1 0 -3.025142 0.968206 2.420845 18 1 0 -4.549683 -0.176806 -1.422733 19 1 0 -4.924783 0.707557 0.856821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9244887 0.3894935 0.3406173 Standard basis: 6-311G(d,p) (5D, 7F) There are 290 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 290 basis functions, 502 primitive gaussians, 304 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 851.1105977345 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 851.0999869383 Hartrees. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -987.198403380 A.U. after 28 cycles Convg = 0.2448D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 290 NOA= 52 NOB= 52 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.15200233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 2.06D-14 1.67D-09 XBig12= 1.76D+02 6.74D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 2.06D-14 1.67D-09 XBig12= 3.18D+01 1.06D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 2.06D-14 1.67D-09 XBig12= 1.90D+00 3.38D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 2.06D-14 1.67D-09 XBig12= 5.20D-02 3.37D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 2.06D-14 1.67D-09 XBig12= 8.34D-04 5.25D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 2.06D-14 1.67D-09 XBig12= 9.38D-06 5.92D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 2.06D-14 1.67D-09 XBig12= 7.67D-08 3.01D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 40 vectors produced by pass 7 Test12= 2.06D-14 1.67D-09 XBig12= 5.07D-10 2.30D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 8 Test12= 2.06D-14 1.67D-09 XBig12= 3.28D-12 2.14D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.06D-14 1.67D-09 XBig12= 1.94D-14 2.12D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 449 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 159.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012631536 0.002507591 0.003781535 2 8 -0.006120885 -0.000127726 0.014808097 3 7 0.008877320 0.011470979 0.001843583 4 6 -0.009845969 -0.009595398 -0.010372001 5 6 0.023745056 -0.013982637 -0.011692020 6 8 -0.005278403 0.004297263 0.001905816 7 6 0.002989756 0.010993880 -0.002734398 8 16 -0.001943074 -0.004595255 0.000619505 9 6 0.000858715 -0.000697450 0.001728971 10 6 -0.000766469 0.000203736 -0.000310023 11 6 0.000090868 -0.000541892 0.000023368 12 6 0.000223217 0.000387439 0.000246059 13 1 -0.000191476 -0.000444748 0.000160197 14 6 0.000016217 0.000224187 0.000036897 15 1 0.000138321 -0.000098646 0.000018852 16 6 -0.000043914 -0.000105260 -0.000079245 17 1 -0.000081535 0.000115304 0.000000892 18 1 -0.000022688 0.000031918 -0.000009984 19 1 -0.000013521 -0.000043286 0.000023899 ------------------------------------------------------------------- Cartesian Forces: Max 0.023745056 RMS 0.006014216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016818784 RMS 0.004868864 Search for a saddle point. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.25821 0.00241 0.00401 0.01098 0.01626 Eigenvalues --- 0.01674 0.01782 0.01821 0.02114 0.02392 Eigenvalues --- 0.02489 0.02618 0.02815 0.02925 0.02935 Eigenvalues --- 0.04849 0.06410 0.08556 0.10098 0.11120 Eigenvalues --- 0.11230 0.11568 0.11916 0.12381 0.12709 Eigenvalues --- 0.13048 0.14027 0.18696 0.19001 0.19576 Eigenvalues --- 0.20112 0.22249 0.28271 0.28669 0.31736 Eigenvalues --- 0.34228 0.36176 0.36295 0.36387 0.36444 Eigenvalues --- 0.36560 0.42825 0.43162 0.48468 0.48518 Eigenvalues --- 0.51318 0.52525 0.65347 0.66976 0.79109 Eigenvalues --- 0.89184 Eigenvectors required to have negative eigenvalues: A4 R5 D1 D3 A9 1 0.45896 0.37043 -0.35472 -0.27797 -0.25779 D9 R4 A1 A6 A8 1 0.25719 -0.22693 -0.22629 -0.18670 0.17863 RFO step: Lambda0=5.211836349D-03 Lambda=-9.81950805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08436583 RMS(Int)= 0.03158974 Iteration 2 RMS(Cart)= 0.05095079 RMS(Int)= 0.00358616 Iteration 3 RMS(Cart)= 0.00363749 RMS(Int)= 0.00032747 Iteration 4 RMS(Cart)= 0.00001319 RMS(Int)= 0.00032734 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32283 -0.00472 0.00000 0.00405 0.00405 2.32688 R2 2.82779 -0.00436 0.00000 0.00644 0.00644 2.83423 R3 2.78937 0.00008 0.00000 -0.01288 -0.01288 2.77650 R4 2.32773 -0.01459 0.00000 0.02576 0.02576 2.35348 R5 3.15630 0.01581 0.00000 -0.09243 -0.09243 3.06388 R6 2.46321 0.00639 0.00000 0.01747 0.01747 2.48069 R7 2.27331 0.00063 0.00000 0.00950 0.00950 2.28282 R8 2.93163 -0.00498 0.00000 -0.00779 -0.00779 2.92384 R9 2.62922 0.00023 0.00000 0.00108 0.00109 2.63031 R10 2.63511 -0.00014 0.00000 0.00169 0.00169 2.63680 R11 2.62228 0.00004 0.00000 -0.00023 -0.00023 2.62205 R12 2.04980 -0.00005 0.00000 -0.00082 -0.00082 2.04899 R13 2.61819 0.00010 0.00000 -0.00078 -0.00078 2.61741 R14 2.04766 0.00003 0.00000 -0.00012 -0.00012 2.04755 R15 2.62631 0.00002 0.00000 -0.00030 -0.00030 2.62601 R16 2.04670 0.00005 0.00000 -0.00003 -0.00003 2.04667 R17 2.63049 -0.00004 0.00000 0.00021 0.00021 2.63070 R18 2.04698 0.00002 0.00000 -0.00005 -0.00005 2.04693 R19 2.04801 0.00001 0.00000 -0.00004 -0.00004 2.04797 A1 1.82965 -0.01621 0.00000 -0.08410 -0.08447 1.74518 A2 2.29850 0.00837 0.00000 0.04264 0.04212 2.34062 A3 2.15471 0.00776 0.00000 0.04011 0.03972 2.19442 A4 1.92132 0.01682 0.00000 0.04588 0.04553 1.96685 A5 2.17389 -0.01080 0.00000 -0.07781 -0.07789 2.09599 A6 2.11797 -0.00369 0.00000 0.01140 0.01074 2.12871 A7 1.82403 0.01226 0.00000 0.04525 0.04482 1.86885 A8 2.43719 0.00177 0.00000 -0.06366 -0.06409 2.37310 A9 2.02013 -0.01351 0.00000 0.02146 0.02103 2.04116 A10 2.05410 0.00153 0.00000 0.00844 0.00843 2.06252 A11 2.11208 -0.00122 0.00000 -0.00595 -0.00596 2.10612 A12 2.11673 -0.00031 0.00000 -0.00232 -0.00232 2.11440 A13 2.07925 0.00028 0.00000 0.00136 0.00136 2.08061 A14 2.08993 -0.00004 0.00000 -0.00031 -0.00032 2.08961 A15 2.11393 -0.00025 0.00000 -0.00099 -0.00099 2.11294 A16 2.07767 0.00014 0.00000 0.00106 0.00106 2.07873 A17 2.09824 -0.00022 0.00000 -0.00040 -0.00041 2.09784 A18 2.10723 0.00008 0.00000 -0.00063 -0.00063 2.10660 A19 2.09442 -0.00015 0.00000 -0.00013 -0.00013 2.09429 A20 2.08943 0.00017 0.00000 0.00026 0.00026 2.08970 A21 2.09933 -0.00002 0.00000 -0.00014 -0.00014 2.09919 A22 2.09565 0.00006 0.00000 0.00018 0.00018 2.09582 A23 2.09048 -0.00001 0.00000 -0.00007 -0.00007 2.09041 A24 2.09706 -0.00004 0.00000 -0.00011 -0.00011 2.09695 A25 2.10259 -0.00002 0.00000 -0.00016 -0.00016 2.10243 A26 2.09077 0.00000 0.00000 0.00005 0.00005 2.09082 A27 2.08983 0.00002 0.00000 0.00010 0.00010 2.08994 A28 3.14529 0.00010 0.00000 0.01478 0.01478 3.16006 A29 3.04877 -0.00183 0.00000 0.01325 0.01325 3.06203 D1 -0.99605 -0.01015 0.00000 -0.00906 -0.00867 -1.00472 D2 1.75425 -0.00395 0.00000 -0.05701 -0.05553 1.69871 D3 2.17035 -0.00704 0.00000 0.04099 0.03951 2.20986 D4 -1.36254 -0.00084 0.00000 -0.00696 -0.00735 -1.36989 D5 2.77793 0.00234 0.00000 0.09506 0.09574 2.87367 D6 -0.33853 0.00226 0.00000 0.08764 0.08830 -0.25023 D7 -0.39578 -0.00206 0.00000 0.02832 0.02766 -0.36811 D8 2.77095 -0.00215 0.00000 0.02090 0.02023 2.79118 D9 1.14346 -0.00346 0.00000 -0.38733 -0.38779 0.75567 D10 -2.05043 0.00404 0.00000 -0.34649 -0.34694 -2.39738 D11 -1.62148 -0.00736 0.00000 -0.31741 -0.31695 -1.93843 D12 1.46781 0.00015 0.00000 -0.27657 -0.27610 1.19171 D13 -3.10874 -0.00031 0.00000 -0.00483 -0.00485 -3.11360 D14 0.01967 -0.00033 0.00000 0.00056 0.00054 0.02020 D15 0.00765 -0.00024 0.00000 0.00256 0.00256 0.01021 D16 3.13606 -0.00026 0.00000 0.00795 0.00795 -3.13917 D17 3.11778 0.00030 0.00000 0.00482 0.00479 3.12256 D18 -0.03328 0.00018 0.00000 0.00821 0.00818 -0.02510 D19 0.00222 0.00018 0.00000 -0.00303 -0.00302 -0.00080 D20 3.13435 0.00007 0.00000 0.00036 0.00038 3.13472 D21 -0.01190 0.00016 0.00000 -0.00072 -0.00072 -0.01262 D22 3.13041 0.00010 0.00000 0.00220 0.00220 3.13261 D23 -3.14012 0.00018 0.00000 -0.00618 -0.00619 3.13687 D24 0.00219 0.00012 0.00000 -0.00327 -0.00327 -0.00108 D25 -0.00782 -0.00006 0.00000 0.00164 0.00164 -0.00618 D26 3.13410 -0.00007 0.00000 0.00209 0.00209 3.13618 D27 -3.13990 0.00006 0.00000 -0.00176 -0.00177 3.14151 D28 0.00202 0.00005 0.00000 -0.00132 -0.00133 0.00069 D29 0.00643 -0.00004 0.00000 -0.00063 -0.00063 0.00581 D30 -3.13507 -0.00006 0.00000 0.00065 0.00065 -3.13442 D31 -3.13588 0.00003 0.00000 -0.00356 -0.00356 -3.13944 D32 0.00580 0.00000 0.00000 -0.00228 -0.00229 0.00351 D33 0.00358 -0.00002 0.00000 0.00015 0.00015 0.00373 D34 -3.13810 0.00001 0.00000 -0.00113 -0.00112 -3.13922 D35 -3.13834 0.00000 0.00000 -0.00030 -0.00030 -3.13863 D36 0.00317 0.00002 0.00000 -0.00157 -0.00157 0.00160 Item Value Threshold Converged? Maximum Force 0.016819 0.000450 NO RMS Force 0.004869 0.000300 NO Maximum Displacement 0.734742 0.001800 NO RMS Displacement 0.128575 0.001200 NO Predicted change in Energy=-4.641108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039213 -0.566621 -0.641038 2 8 0 2.149302 -2.216816 -0.578216 3 7 0 0.437363 -1.142535 -1.619496 4 6 0 1.221141 -0.200784 0.084978 5 6 0 2.139045 -1.490954 0.433744 6 8 0 2.636953 -1.527358 1.533772 7 6 0 1.733107 1.000491 -0.049444 8 16 0 2.410978 2.389240 -0.125545 9 6 0 -1.400950 -0.186578 -0.241087 10 6 0 -1.620233 0.171969 1.085843 11 6 0 -2.446119 -0.207122 -1.165297 12 6 0 -2.904365 0.502264 1.494679 13 1 0 -0.790779 0.182256 1.784095 14 6 0 -3.721509 0.135516 -0.747679 15 1 0 -2.256862 -0.482520 -2.195997 16 6 0 -3.950164 0.487188 0.579729 17 1 0 -3.086022 0.774409 2.527119 18 1 0 -4.539935 0.128122 -1.457202 19 1 0 -4.950664 0.752194 0.901062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.741659 0.000000 3 N 1.231334 2.273561 0.000000 4 C 1.499810 2.316397 2.099151 0.000000 5 C 2.598914 1.245409 2.689407 1.621333 0.000000 6 O 3.579760 2.274566 3.863856 2.421431 1.208015 7 C 2.438635 3.286926 2.955770 1.312722 2.570127 8 S 3.873794 4.635638 4.312827 2.858016 3.929714 9 C 1.469258 4.103634 2.488626 2.642325 3.832539 10 C 2.455047 4.762855 3.644240 3.035471 4.162057 11 C 2.489434 5.049894 3.065251 3.874535 5.022836 12 C 3.729999 6.101626 4.854956 4.416032 5.525801 13 H 2.647062 4.469915 3.853290 2.661117 3.634136 14 C 3.750156 6.326816 4.437307 5.023565 6.195745 15 H 2.709786 5.003927 2.833165 4.168781 5.220773 16 C 4.230404 6.771703 5.171361 5.240275 6.404125 17 H 4.595501 6.782268 5.769172 5.046456 6.067571 18 H 4.626585 7.142636 5.139494 5.972981 7.127822 19 H 5.314104 7.836633 6.242920 6.298043 7.450777 6 7 8 9 10 6 O 0.000000 7 C 3.116654 0.000000 8 S 4.259594 1.547231 0.000000 9 C 4.610041 3.356810 4.602063 0.000000 10 C 4.605647 3.635961 4.757563 1.391900 0.000000 11 C 5.904711 4.491034 5.604780 1.395337 2.427639 12 C 5.901449 4.913114 5.868447 2.397424 1.387529 13 H 3.838592 3.225116 4.332292 2.147024 1.084276 14 C 6.957026 5.566736 6.563056 2.396951 2.788995 15 H 6.241177 4.767271 5.858541 2.154493 3.406484 16 C 6.954042 5.740985 6.676776 2.761556 2.405014 17 H 6.247985 5.469351 6.313582 3.380227 2.142137 18 H 7.949482 6.487979 7.429748 3.381005 3.872165 19 H 7.947869 6.755584 7.611019 3.845292 3.385643 11 12 13 14 15 11 C 0.000000 12 C 2.790822 0.000000 13 H 3.404509 2.157177 0.000000 14 C 1.385072 2.414621 3.873144 0.000000 15 H 1.083515 3.874293 4.293305 2.150531 0.000000 16 C 2.406103 1.389625 3.394878 1.392109 3.392972 17 H 3.873864 1.083049 2.484124 3.396517 4.957339 18 H 2.140482 3.395390 4.956320 1.083189 2.476110 19 H 3.385687 2.145271 4.290597 2.146966 4.286358 16 17 18 19 16 C 0.000000 17 H 2.149783 0.000000 18 H 2.150778 4.290264 0.000000 19 H 1.083737 2.474156 2.473777 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.000764 -0.630000 -0.583938 2 8 0 2.257960 -2.167458 -0.357931 3 7 0 0.497770 -1.288400 -1.497259 4 6 0 1.244436 -0.132904 0.088222 5 6 0 2.218837 -1.336367 0.568785 6 8 0 2.720960 -1.230697 1.662406 7 6 0 1.703022 1.067417 -0.180419 8 16 0 2.319324 2.467449 -0.412816 9 6 0 -1.376679 -0.267587 -0.217555 10 6 0 -1.607683 0.224177 1.063925 11 6 0 -2.422552 -0.434186 -1.126047 12 6 0 -2.903867 0.541507 1.443982 13 1 0 -0.777506 0.346564 1.750572 14 6 0 -3.710518 -0.103259 -0.738674 15 1 0 -2.224345 -0.812266 -2.121926 16 6 0 -3.950583 0.381324 0.544102 17 1 0 -3.094335 0.916875 2.441888 18 1 0 -4.529836 -0.223531 -1.436923 19 1 0 -4.960801 0.636483 0.842160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9341716 0.3894555 0.3382663 Standard basis: 6-311G(d,p) (5D, 7F) There are 290 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 290 basis functions, 502 primitive gaussians, 304 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.7653007688 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 852.7548414598 Hartrees. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -987.201442424 A.U. after 27 cycles Convg = 0.7248D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 290 NOA= 52 NOB= 52 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.17073481D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 2.06D-14 1.67D-09 XBig12= 1.60D+02 7.19D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 2.06D-14 1.67D-09 XBig12= 2.86D+01 1.14D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 2.06D-14 1.67D-09 XBig12= 1.61D+00 2.19D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 2.06D-14 1.67D-09 XBig12= 3.93D-02 2.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 2.06D-14 1.67D-09 XBig12= 5.38D-04 3.45D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 2.06D-14 1.67D-09 XBig12= 4.97D-06 2.76D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 2.06D-14 1.67D-09 XBig12= 3.98D-08 2.01D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 7 Test12= 2.06D-14 1.67D-09 XBig12= 2.76D-10 1.52D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 8 Test12= 2.06D-14 1.67D-09 XBig12= 1.68D-12 1.51D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.06D-14 1.67D-09 XBig12= 1.10D-14 1.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 450 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 155.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006376718 0.001217936 -0.000346076 2 8 -0.000276228 0.006947583 0.007721379 3 7 0.000772573 0.005304975 0.001626358 4 6 -0.003644962 -0.005639077 -0.009328822 5 6 0.008193976 -0.014023483 -0.000567769 6 8 -0.001031950 0.003281403 -0.000521225 7 6 0.004183431 0.006570135 -0.000061480 8 16 -0.001919970 -0.003317861 0.000810882 9 6 0.000696285 -0.000356473 0.000431864 10 6 -0.000450902 0.000361822 -0.000467019 11 6 -0.000075730 -0.000352641 0.000325315 12 6 0.000207909 0.000311140 0.000196260 13 1 -0.000081963 -0.000148773 0.000187797 14 6 -0.000055888 0.000045898 -0.000004540 15 1 0.000110445 -0.000161782 0.000013158 16 6 -0.000092352 -0.000043349 -0.000055810 17 1 -0.000092743 0.000031410 0.000026510 18 1 -0.000046026 0.000009480 -0.000000567 19 1 -0.000019188 -0.000038346 0.000013785 ------------------------------------------------------------------- Cartesian Forces: Max 0.014023483 RMS 0.003423033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013461369 RMS 0.002631478 Search for a saddle point. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.41187 0.00326 0.00481 0.01530 0.01683 Eigenvalues --- 0.01781 0.01818 0.02062 0.02201 0.02419 Eigenvalues --- 0.02621 0.02812 0.02927 0.02929 0.04328 Eigenvalues --- 0.06087 0.07807 0.09276 0.10979 0.11131 Eigenvalues --- 0.11544 0.11855 0.12187 0.12431 0.12693 Eigenvalues --- 0.12851 0.14212 0.18577 0.18999 0.19605 Eigenvalues --- 0.19887 0.24043 0.28373 0.29990 0.32530 Eigenvalues --- 0.36201 0.36297 0.36403 0.36453 0.36567 Eigenvalues --- 0.42417 0.42909 0.43456 0.48434 0.48517 Eigenvalues --- 0.52504 0.52869 0.63301 0.65029 0.78730 Eigenvalues --- 0.87578 Eigenvectors required to have negative eigenvalues: A4 D1 R5 A9 A1 1 0.42501 -0.35049 0.34512 -0.31400 -0.29535 D3 R4 A5 A2 A7 1 -0.26675 -0.23612 -0.21119 0.18719 0.17962 RFO step: Lambda0=1.034332228D-03 Lambda=-2.13293888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13795608 RMS(Int)= 0.00496761 Iteration 2 RMS(Cart)= 0.00870180 RMS(Int)= 0.00013822 Iteration 3 RMS(Cart)= 0.00003456 RMS(Int)= 0.00013696 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32688 -0.00347 0.00000 0.00278 0.00278 2.32966 R2 2.83423 0.00218 0.00000 -0.00609 -0.00609 2.82814 R3 2.77650 0.00001 0.00000 0.00262 0.00262 2.77911 R4 2.35348 -0.01032 0.00000 -0.01061 -0.01061 2.34287 R5 3.06388 0.00835 0.00000 0.04355 0.04355 3.10743 R6 2.48069 0.00378 0.00000 0.00258 0.00258 2.48326 R7 2.28282 -0.00100 0.00000 -0.00706 -0.00706 2.27576 R8 2.92384 -0.00386 0.00000 -0.00433 -0.00433 2.91952 R9 2.63031 0.00016 0.00000 -0.00041 -0.00041 2.62990 R10 2.63680 -0.00009 0.00000 0.00143 0.00143 2.63823 R11 2.62205 0.00010 0.00000 0.00056 0.00056 2.62261 R12 2.04899 0.00006 0.00000 -0.00057 -0.00057 2.04842 R13 2.61741 0.00013 0.00000 -0.00075 -0.00075 2.61666 R14 2.04755 0.00005 0.00000 0.00026 0.00026 2.04781 R15 2.62601 0.00004 0.00000 -0.00039 -0.00039 2.62562 R16 2.04667 0.00004 0.00000 0.00010 0.00010 2.04676 R17 2.63070 -0.00005 0.00000 0.00029 0.00029 2.63099 R18 2.04693 0.00003 0.00000 0.00005 0.00005 2.04698 R19 2.04797 0.00001 0.00000 0.00002 0.00002 2.04799 A1 1.74518 -0.00327 0.00000 0.01569 0.01561 1.76079 A2 2.34062 0.00145 0.00000 -0.02171 -0.02176 2.31886 A3 2.19442 0.00173 0.00000 0.00453 0.00446 2.19888 A4 1.96685 0.01346 0.00000 0.04312 0.04289 2.00974 A5 2.09599 -0.00466 0.00000 0.01143 0.01139 2.10739 A6 2.12871 -0.00630 0.00000 -0.03924 -0.03967 2.08904 A7 1.86885 0.00080 0.00000 -0.01703 -0.01711 1.85174 A8 2.37310 0.00324 0.00000 0.02037 0.02029 2.39339 A9 2.04116 -0.00406 0.00000 -0.00361 -0.00369 2.03746 A10 2.06252 0.00090 0.00000 0.00988 0.00988 2.07240 A11 2.10612 -0.00053 0.00000 -0.00647 -0.00647 2.09965 A12 2.11440 -0.00036 0.00000 -0.00335 -0.00335 2.11105 A13 2.08061 0.00025 0.00000 0.00186 0.00186 2.08247 A14 2.08961 0.00002 0.00000 0.00164 0.00164 2.09125 A15 2.11294 -0.00027 0.00000 -0.00349 -0.00349 2.10945 A16 2.07873 0.00024 0.00000 0.00239 0.00239 2.08112 A17 2.09784 -0.00025 0.00000 -0.00146 -0.00147 2.09637 A18 2.10660 0.00001 0.00000 -0.00091 -0.00091 2.10569 A19 2.09429 -0.00006 0.00000 0.00026 0.00025 2.09455 A20 2.08970 0.00013 0.00000 0.00029 0.00029 2.08999 A21 2.09919 -0.00007 0.00000 -0.00054 -0.00054 2.09865 A22 2.09582 0.00000 0.00000 -0.00028 -0.00028 2.09555 A23 2.09041 0.00003 0.00000 0.00021 0.00021 2.09063 A24 2.09695 -0.00003 0.00000 0.00006 0.00006 2.09701 A25 2.10243 -0.00006 0.00000 -0.00083 -0.00083 2.10160 A26 2.09082 0.00003 0.00000 0.00039 0.00039 2.09121 A27 2.08994 0.00003 0.00000 0.00044 0.00044 2.09038 A28 3.16006 -0.00160 0.00000 0.00183 0.00183 3.16189 A29 3.06203 -0.00106 0.00000 -0.01589 -0.01589 3.04614 D1 -1.00472 -0.00470 0.00000 0.09005 0.08951 -0.91521 D2 1.69871 -0.00043 0.00000 0.11453 0.11481 1.81352 D3 2.20986 -0.00362 0.00000 0.10942 0.10915 2.31901 D4 -1.36989 0.00065 0.00000 0.13391 0.13445 -1.23544 D5 2.87367 0.00140 0.00000 0.11814 0.11804 2.99171 D6 -0.25023 0.00136 0.00000 0.11378 0.11367 -0.13655 D7 -0.36811 -0.00029 0.00000 0.09389 0.09400 -0.27412 D8 2.79118 -0.00033 0.00000 0.08953 0.08963 2.88080 D9 0.75567 0.00310 0.00000 -0.11374 -0.11410 0.64157 D10 -2.39738 0.00153 0.00000 -0.13292 -0.13328 -2.53066 D11 -1.93843 -0.00188 0.00000 -0.15375 -0.15339 -2.09182 D12 1.19171 -0.00345 0.00000 -0.17293 -0.17257 1.01914 D13 -3.11360 -0.00015 0.00000 -0.00887 -0.00889 -3.12248 D14 0.02020 -0.00014 0.00000 -0.00781 -0.00782 0.01239 D15 0.01021 -0.00011 0.00000 -0.00452 -0.00452 0.00569 D16 -3.13917 -0.00010 0.00000 -0.00346 -0.00345 3.14056 D17 3.12256 0.00011 0.00000 0.00553 0.00551 3.12808 D18 -0.02510 0.00013 0.00000 0.00893 0.00891 -0.01619 D19 -0.00080 0.00005 0.00000 0.00091 0.00091 0.00011 D20 3.13472 0.00008 0.00000 0.00430 0.00431 3.13903 D21 -0.01262 0.00011 0.00000 0.00490 0.00490 -0.00772 D22 3.13261 0.00003 0.00000 0.00238 0.00238 3.13499 D23 3.13687 0.00009 0.00000 0.00380 0.00380 3.14067 D24 -0.00108 0.00002 0.00000 0.00128 0.00128 0.00019 D25 -0.00618 0.00001 0.00000 0.00231 0.00230 -0.00388 D26 3.13618 0.00001 0.00000 0.00247 0.00247 3.13865 D27 3.14151 -0.00001 0.00000 -0.00110 -0.00111 3.14041 D28 0.00069 -0.00002 0.00000 -0.00094 -0.00094 -0.00025 D29 0.00581 -0.00005 0.00000 -0.00178 -0.00177 0.00404 D30 -3.13442 -0.00007 0.00000 -0.00316 -0.00316 -3.13758 D31 -3.13944 0.00003 0.00000 0.00076 0.00077 -3.13868 D32 0.00351 0.00001 0.00000 -0.00062 -0.00062 0.00289 D33 0.00373 -0.00002 0.00000 -0.00190 -0.00189 0.00184 D34 -3.13922 0.00000 0.00000 -0.00051 -0.00051 -3.13973 D35 -3.13863 -0.00001 0.00000 -0.00206 -0.00206 -3.14070 D36 0.00160 0.00001 0.00000 -0.00067 -0.00067 0.00092 Item Value Threshold Converged? Maximum Force 0.013461 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.703738 0.001800 NO RMS Displacement 0.137986 0.001200 NO Predicted change in Energy=-7.447158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052786 -0.592931 -0.634296 2 8 0 2.160370 -2.221358 -0.703785 3 7 0 0.398696 -1.144686 -1.640048 4 6 0 1.209854 -0.266248 0.099726 5 6 0 2.235306 -1.532008 0.323963 6 8 0 2.858751 -1.548308 1.354177 7 6 0 1.677588 0.961637 0.118327 8 16 0 2.313313 2.363841 0.246857 9 6 0 -1.411331 -0.193996 -0.236805 10 6 0 -1.622929 0.257774 1.062390 11 6 0 -2.466634 -0.284896 -1.146281 12 6 0 -2.904397 0.615630 1.457148 13 1 0 -0.790347 0.320139 1.753709 14 6 0 -3.739873 0.081372 -0.743748 15 1 0 -2.285993 -0.636271 -2.155346 16 6 0 -3.958507 0.529817 0.556055 17 1 0 -3.078065 0.962304 2.468466 18 1 0 -4.564643 0.016938 -1.443007 19 1 0 -4.957300 0.813610 0.866519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.748575 0.000000 3 N 1.232804 2.267004 0.000000 4 C 1.496587 2.317664 2.111029 0.000000 5 C 2.652450 1.239793 2.716707 1.644379 0.000000 6 O 3.652919 2.275069 3.896173 2.436429 1.204279 7 C 2.444855 3.322710 3.027217 1.314086 2.563513 8 S 3.888105 4.685207 4.419947 2.855983 3.897393 9 C 1.470643 4.133438 2.479737 2.643688 3.924627 10 C 2.463289 4.855803 3.654727 3.037430 4.316778 11 C 2.486700 5.035360 3.032022 3.881939 5.081845 12 C 3.737170 6.194352 4.858164 4.421241 5.684453 13 H 2.660876 4.604911 3.882926 2.660886 3.824813 14 C 3.749837 6.333801 4.408438 5.033100 6.280587 15 H 2.702347 4.938590 2.780570 4.176507 5.233685 16 C 4.234637 6.826186 5.158686 5.249182 6.532098 17 H 4.604150 6.902180 5.779893 5.050398 6.249192 18 H 4.624154 7.126164 5.101267 5.983731 7.194492 19 H 5.318370 7.895449 6.229325 6.307762 7.584845 6 7 8 9 10 6 O 0.000000 7 C 3.036823 0.000000 8 S 4.102264 1.544942 0.000000 9 C 4.753838 3.317081 4.544165 0.000000 10 C 4.840715 3.504296 4.538130 1.391682 0.000000 11 C 6.017327 4.508620 5.639551 1.396093 2.425811 12 C 6.156875 4.786100 5.634319 2.398795 1.387824 13 H 4.119057 3.029306 4.009991 2.147580 1.083976 14 C 7.113296 5.555801 6.544619 2.398943 2.788316 15 H 6.294199 4.840751 5.993736 2.154400 3.404819 16 C 7.171513 5.669536 6.541787 2.764171 2.405267 17 H 6.541452 5.304657 5.997234 3.381350 2.142623 18 H 8.085852 6.503512 7.461225 3.382720 3.871524 19 H 8.179677 6.678581 7.459827 3.847920 3.386052 11 12 13 14 15 11 C 0.000000 12 C 2.789342 0.000000 13 H 3.403814 2.155104 0.000000 14 C 1.384674 2.414000 3.872210 0.000000 15 H 1.083655 3.872956 4.293295 2.149741 0.000000 16 C 2.405699 1.389417 3.393461 1.392261 3.392456 17 H 3.872435 1.083101 2.481312 3.395931 4.956053 18 H 2.140278 3.394959 4.955425 1.083217 2.475147 19 H 3.385483 2.145332 4.288837 2.147384 4.285989 16 17 18 19 16 C 0.000000 17 H 2.149311 0.000000 18 H 2.150975 4.289901 0.000000 19 H 1.083750 2.473837 2.474425 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.010336 -0.762714 -0.459859 2 8 0 2.308601 -2.198394 -0.119244 3 7 0 0.453803 -1.574186 -1.263533 4 6 0 1.244015 -0.149235 0.078675 5 6 0 2.360386 -1.218763 0.638863 6 8 0 3.008436 -0.875111 1.593967 7 6 0 1.625324 1.047915 -0.306366 8 16 0 2.164699 2.454567 -0.648783 9 6 0 -1.383268 -0.339701 -0.145359 10 6 0 -1.594038 0.482931 0.957197 11 6 0 -2.451573 -0.772468 -0.933085 12 6 0 -2.887307 0.870665 1.278403 13 1 0 -0.751186 0.807292 1.556693 14 6 0 -3.737032 -0.373844 -0.607482 15 1 0 -2.271585 -1.410906 -1.790003 16 6 0 -3.954572 0.445416 0.497001 17 1 0 -3.059958 1.505762 2.138607 18 1 0 -4.572142 -0.702194 -1.214226 19 1 0 -4.962834 0.753114 0.748481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9500198 0.3927744 0.3310563 Standard basis: 6-311G(d,p) (5D, 7F) There are 290 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 290 basis functions, 502 primitive gaussians, 304 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.4105114912 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 852.4000317844 Hartrees. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -987.202133784 A.U. after 21 cycles Convg = 0.9361D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 290 NOA= 52 NOB= 52 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.16922697D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 2.06D-14 1.67D-09 XBig12= 1.69D+02 7.13D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 2.06D-14 1.67D-09 XBig12= 3.27D+01 1.19D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 2.06D-14 1.67D-09 XBig12= 1.61D+00 2.28D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 2.06D-14 1.67D-09 XBig12= 3.73D-02 2.75D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 2.06D-14 1.67D-09 XBig12= 5.65D-04 3.27D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 2.06D-14 1.67D-09 XBig12= 5.38D-06 2.74D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 2.06D-14 1.67D-09 XBig12= 4.58D-08 2.20D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 7 Test12= 2.06D-14 1.67D-09 XBig12= 3.14D-10 2.07D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 8 Test12= 2.06D-14 1.67D-09 XBig12= 1.97D-12 1.42D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.06D-14 1.67D-09 XBig12= 1.33D-14 1.43D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 446 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584620 -0.000043276 0.000372583 2 8 -0.000087103 0.000287206 0.000642487 3 7 0.000428119 0.000531819 0.000156623 4 6 0.000082987 -0.000024404 -0.001469288 5 6 0.000422902 -0.001807582 -0.000797056 6 8 -0.000061331 0.000555643 0.000423617 7 6 -0.000154743 0.000724937 0.000495218 8 16 0.000013225 -0.000158846 0.000050413 9 6 -0.000072469 0.000004036 -0.000034244 10 6 0.000024048 0.000207770 -0.000003970 11 6 0.000009004 -0.000198053 0.000062845 12 6 0.000059811 0.000049695 -0.000032847 13 1 -0.000035940 -0.000086792 0.000095376 14 6 -0.000029039 0.000040309 0.000016913 15 1 0.000003174 -0.000060010 0.000009224 16 6 -0.000016876 0.000000067 0.000007467 17 1 0.000003320 0.000013693 -0.000001544 18 1 0.000000543 -0.000019433 0.000005075 19 1 -0.000005013 -0.000016777 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807582 RMS 0.000400977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000950778 RMS 0.000258406 Search for a saddle point. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.45806 0.00249 0.00550 0.01508 0.01629 Eigenvalues --- 0.01771 0.01815 0.02013 0.02160 0.02410 Eigenvalues --- 0.02621 0.02807 0.02918 0.02923 0.03507 Eigenvalues --- 0.06034 0.07864 0.09627 0.11121 0.11271 Eigenvalues --- 0.11584 0.11888 0.12374 0.12715 0.12920 Eigenvalues --- 0.13077 0.14945 0.18865 0.19125 0.19646 Eigenvalues --- 0.20656 0.24297 0.28485 0.29721 0.32574 Eigenvalues --- 0.36210 0.36303 0.36425 0.36472 0.36592 Eigenvalues --- 0.41702 0.42914 0.43658 0.48451 0.48529 Eigenvalues --- 0.52516 0.52997 0.62870 0.66957 0.78092 Eigenvalues --- 0.89047 Eigenvectors required to have negative eigenvalues: A4 R5 D1 A9 A1 1 -0.45771 -0.36925 0.32970 0.30606 0.26877 D3 R4 A5 A7 A2 1 0.24634 0.23630 0.22820 -0.18444 -0.17242 RFO step: Lambda0=6.725594716D-06 Lambda=-1.46093572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06747011 RMS(Int)= 0.00106971 Iteration 2 RMS(Cart)= 0.00181298 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32966 -0.00021 0.00000 0.00145 0.00145 2.33112 R2 2.82814 -0.00023 0.00000 -0.00268 -0.00268 2.82546 R3 2.77911 0.00007 0.00000 -0.00003 -0.00003 2.77908 R4 2.34287 -0.00069 0.00000 -0.00045 -0.00045 2.34242 R5 3.10743 0.00095 0.00000 0.00366 0.00366 3.11109 R6 2.48326 0.00049 0.00000 -0.00024 -0.00024 2.48302 R7 2.27576 0.00032 0.00000 -0.00017 -0.00017 2.27559 R8 2.91952 -0.00013 0.00000 0.00032 0.00032 2.91983 R9 2.62990 0.00011 0.00000 0.00028 0.00028 2.63018 R10 2.63823 -0.00003 0.00000 0.00065 0.00066 2.63889 R11 2.62261 -0.00003 0.00000 0.00007 0.00006 2.62267 R12 2.04842 0.00003 0.00000 -0.00022 -0.00022 2.04820 R13 2.61666 0.00004 0.00000 -0.00036 -0.00036 2.61629 R14 2.04781 0.00001 0.00000 0.00012 0.00012 2.04793 R15 2.62562 0.00001 0.00000 -0.00024 -0.00024 2.62538 R16 2.04676 0.00000 0.00000 0.00001 0.00001 2.04677 R17 2.63099 0.00000 0.00000 0.00014 0.00014 2.63113 R18 2.04698 0.00000 0.00000 -0.00003 -0.00003 2.04696 R19 2.04799 0.00000 0.00000 -0.00001 -0.00001 2.04798 A1 1.76079 -0.00076 0.00000 -0.00210 -0.00210 1.75869 A2 2.31886 0.00039 0.00000 -0.00374 -0.00374 2.31512 A3 2.19888 0.00036 0.00000 0.00564 0.00564 2.20452 A4 2.00974 0.00017 0.00000 -0.00111 -0.00125 2.00849 A5 2.10739 -0.00001 0.00000 0.00754 0.00741 2.11479 A6 2.08904 0.00012 0.00000 0.00504 0.00489 2.09394 A7 1.85174 0.00048 0.00000 -0.00018 -0.00018 1.85156 A8 2.39339 0.00047 0.00000 0.00133 0.00133 2.39472 A9 2.03746 -0.00094 0.00000 -0.00117 -0.00117 2.03630 A10 2.07240 0.00004 0.00000 0.00393 0.00393 2.07634 A11 2.09965 -0.00004 0.00000 -0.00291 -0.00291 2.09674 A12 2.11105 0.00000 0.00000 -0.00103 -0.00103 2.11003 A13 2.08247 -0.00002 0.00000 0.00032 0.00032 2.08279 A14 2.09125 0.00007 0.00000 0.00148 0.00148 2.09273 A15 2.10945 -0.00005 0.00000 -0.00182 -0.00182 2.10763 A16 2.08112 0.00000 0.00000 0.00076 0.00075 2.08188 A17 2.09637 -0.00001 0.00000 -0.00019 -0.00019 2.09618 A18 2.10569 0.00001 0.00000 -0.00056 -0.00056 2.10512 A19 2.09455 0.00002 0.00000 0.00033 0.00033 2.09487 A20 2.08999 -0.00001 0.00000 -0.00023 -0.00022 2.08976 A21 2.09865 -0.00001 0.00000 -0.00010 -0.00010 2.09855 A22 2.09555 0.00001 0.00000 -0.00009 -0.00009 2.09545 A23 2.09063 -0.00001 0.00000 -0.00004 -0.00004 2.09058 A24 2.09701 0.00000 0.00000 0.00014 0.00014 2.09714 A25 2.10160 0.00000 0.00000 -0.00026 -0.00026 2.10134 A26 2.09121 0.00001 0.00000 0.00019 0.00019 2.09140 A27 2.09038 0.00000 0.00000 0.00007 0.00007 2.09044 A28 3.16189 0.00011 0.00000 0.00504 0.00504 3.16693 A29 3.04614 -0.00025 0.00000 -0.00402 -0.00402 3.04212 D1 -0.91521 -0.00050 0.00000 -0.00033 -0.00035 -0.91557 D2 1.81352 0.00024 0.00000 0.02994 0.02996 1.84348 D3 2.31901 -0.00050 0.00000 0.00195 0.00193 2.32093 D4 -1.23544 0.00024 0.00000 0.03221 0.03224 -1.20320 D5 2.99171 0.00027 0.00000 0.08153 0.08153 3.07324 D6 -0.13655 0.00028 0.00000 0.08187 0.08187 -0.05468 D7 -0.27412 0.00020 0.00000 0.07886 0.07886 -0.19526 D8 2.88080 0.00021 0.00000 0.07920 0.07920 2.96000 D9 0.64157 0.00016 0.00000 -0.01285 -0.01285 0.62872 D10 -2.53066 0.00028 0.00000 -0.01324 -0.01324 -2.54390 D11 -2.09182 -0.00054 0.00000 -0.04343 -0.04343 -2.13525 D12 1.01914 -0.00041 0.00000 -0.04382 -0.04382 0.97532 D13 -3.12248 -0.00004 0.00000 -0.00413 -0.00412 -3.12661 D14 0.01239 -0.00006 0.00000 -0.00664 -0.00664 0.00574 D15 0.00569 -0.00005 0.00000 -0.00448 -0.00448 0.00121 D16 3.14056 -0.00006 0.00000 -0.00700 -0.00700 3.13356 D17 3.12808 0.00002 0.00000 0.00175 0.00175 3.12983 D18 -0.01619 0.00004 0.00000 0.00545 0.00545 -0.01074 D19 0.00011 0.00003 0.00000 0.00206 0.00206 0.00217 D20 3.13903 0.00005 0.00000 0.00576 0.00576 -3.13840 D21 -0.00772 0.00004 0.00000 0.00352 0.00352 -0.00420 D22 3.13499 0.00002 0.00000 0.00165 0.00165 3.13664 D23 3.14067 0.00005 0.00000 0.00605 0.00605 -3.13647 D24 0.00019 0.00003 0.00000 0.00418 0.00418 0.00437 D25 -0.00388 0.00000 0.00000 0.00132 0.00132 -0.00256 D26 3.13865 0.00001 0.00000 0.00260 0.00260 3.14125 D27 3.14041 -0.00001 0.00000 -0.00240 -0.00240 3.13801 D28 -0.00025 -0.00001 0.00000 -0.00111 -0.00111 -0.00137 D29 0.00404 -0.00001 0.00000 -0.00019 -0.00019 0.00385 D30 -3.13758 -0.00003 0.00000 -0.00221 -0.00221 -3.13979 D31 -3.13868 0.00002 0.00000 0.00169 0.00169 -3.13699 D32 0.00289 0.00000 0.00000 -0.00033 -0.00033 0.00256 D33 0.00184 -0.00002 0.00000 -0.00226 -0.00226 -0.00042 D34 -3.13973 0.00000 0.00000 -0.00025 -0.00025 -3.13998 D35 -3.14070 -0.00002 0.00000 -0.00355 -0.00355 3.13894 D36 0.00092 0.00000 0.00000 -0.00153 -0.00153 -0.00061 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.328836 0.001800 NO RMS Displacement 0.067783 0.001200 NO Predicted change in Energy=-7.205226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048488 -0.569614 -0.645552 2 8 0 2.143103 -2.215231 -0.768645 3 7 0 0.403699 -1.086389 -1.670333 4 6 0 1.214041 -0.275990 0.099656 5 6 0 2.233224 -1.556602 0.277579 6 8 0 2.866045 -1.605672 1.300910 7 6 0 1.677001 0.949869 0.196739 8 16 0 2.313687 2.339746 0.420869 9 6 0 -1.408210 -0.180527 -0.242433 10 6 0 -1.614141 0.318202 1.040553 11 6 0 -2.472948 -0.328095 -1.133836 12 6 0 -2.897127 0.670905 1.435137 13 1 0 -0.777258 0.419068 1.721877 14 6 0 -3.748031 0.030677 -0.731051 15 1 0 -2.298424 -0.720535 -2.128813 16 6 0 -3.959788 0.529670 0.551430 17 1 0 -3.065469 1.055347 2.433627 18 1 0 -4.579781 -0.080130 -1.416063 19 1 0 -4.960061 0.807660 0.862367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.743406 0.000000 3 N 1.233574 2.261162 0.000000 4 C 1.495169 2.318999 2.108616 0.000000 5 C 2.651891 1.239556 2.713415 1.646316 0.000000 6 O 3.654672 2.275360 3.893724 2.437249 1.204191 7 C 2.448590 3.341718 3.041974 1.313959 2.568719 8 S 3.896344 4.710824 4.445175 2.855604 3.899812 9 C 1.470626 4.126590 2.478406 2.646194 3.927345 10 C 2.466260 4.879381 3.659707 3.039237 4.347325 11 C 2.484907 5.000257 3.022902 3.888201 5.064522 12 C 3.739372 6.212114 4.860811 4.425136 5.711588 13 H 2.667080 4.655184 3.894630 2.660822 3.879725 14 C 3.748904 6.304838 4.400790 5.040464 6.269945 15 H 2.699084 4.879686 2.765053 4.183432 5.198612 16 C 4.235501 6.820730 5.156345 5.255635 6.540713 17 H 4.606953 6.934007 5.784863 5.053126 6.288638 18 H 4.622327 7.083430 5.090411 5.992007 7.173942 19 H 5.319234 7.890057 6.226709 6.314710 7.594410 6 7 8 9 10 6 O 0.000000 7 C 3.027179 0.000000 8 S 4.079939 1.545109 0.000000 9 C 4.762584 3.314995 4.543596 0.000000 10 C 4.882739 3.455812 4.460771 1.391830 0.000000 11 C 6.005417 4.541553 5.696171 1.396439 2.425535 12 C 6.197982 4.747009 5.564742 2.399178 1.387858 13 H 4.189324 2.937887 3.864656 2.148518 1.083859 14 C 7.110029 5.580025 6.588106 2.399608 2.788322 15 H 6.262444 4.899229 6.094076 2.154650 3.404717 16 C 7.191203 5.663547 6.530690 2.764986 2.405415 17 H 6.599010 5.244598 5.885252 3.381596 2.142520 18 H 8.071527 6.542886 7.533261 3.383246 3.871518 19 H 8.201489 6.671872 7.446450 3.848732 3.386222 11 12 13 14 15 11 C 0.000000 12 C 2.788827 0.000000 13 H 3.404220 2.153947 0.000000 14 C 1.384482 2.413773 3.872105 0.000000 15 H 1.083719 3.872505 4.294235 2.149284 0.000000 16 C 2.405531 1.389293 3.392739 1.392334 3.392174 17 H 3.871923 1.083105 2.479385 3.395737 4.955600 18 H 2.140067 3.394808 4.955305 1.083203 2.474414 19 H 3.385335 2.145335 4.287844 2.147486 4.285656 16 17 18 19 16 C 0.000000 17 H 2.149141 0.000000 18 H 2.151111 4.289821 0.000000 19 H 1.083746 2.473800 2.474677 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.012673 -0.776530 -0.443048 2 8 0 2.287254 -2.224900 -0.070442 3 7 0 0.442369 -1.613908 -1.226270 4 6 0 1.248714 -0.155957 0.066187 5 6 0 2.363226 -1.218319 0.648947 6 8 0 3.030720 -0.845382 1.579240 7 6 0 1.624538 1.040457 -0.326035 8 16 0 2.165768 2.445850 -0.671437 9 6 0 -1.383255 -0.340293 -0.136545 10 6 0 -1.583155 0.590712 0.878571 11 6 0 -2.462788 -0.869579 -0.846831 12 6 0 -2.874882 0.994306 1.186311 13 1 0 -0.734172 0.985495 1.424579 14 6 0 -3.746811 -0.456859 -0.534200 15 1 0 -2.292577 -1.596017 -1.632810 16 6 0 -3.952555 0.473880 0.480682 17 1 0 -3.038237 1.715000 1.978165 18 1 0 -4.590076 -0.861942 -1.080222 19 1 0 -4.959753 0.792560 0.722550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9499793 0.3957323 0.3285491 Standard basis: 6-311G(d,p) (5D, 7F) There are 290 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 290 basis functions, 502 primitive gaussians, 304 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.5118381031 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 852.5013390647 Hartrees. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -987.202198340 A.U. after 20 cycles Convg = 0.7111D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 290 NOA= 52 NOB= 52 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.18429783D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 2.06D-14 1.67D-09 XBig12= 1.74D+02 7.14D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 2.06D-14 1.67D-09 XBig12= 3.39D+01 1.19D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 2.06D-14 1.67D-09 XBig12= 1.60D+00 2.30D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 2.06D-14 1.67D-09 XBig12= 3.55D-02 2.76D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 2.06D-14 1.67D-09 XBig12= 5.47D-04 3.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 2.06D-14 1.67D-09 XBig12= 5.30D-06 3.06D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 2.06D-14 1.67D-09 XBig12= 4.58D-08 2.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 7 Test12= 2.06D-14 1.67D-09 XBig12= 3.13D-10 1.90D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 8 Test12= 2.06D-14 1.67D-09 XBig12= 1.94D-12 1.40D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.06D-14 1.67D-09 XBig12= 1.29D-14 1.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 445 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050265 0.000033765 -0.000011120 2 8 0.000012406 -0.000010569 0.000006573 3 7 -0.000068149 0.000007659 -0.000023280 4 6 0.000056351 0.000025631 0.000022140 5 6 -0.000033270 -0.000003485 -0.000016196 6 8 0.000001384 0.000001568 -0.000004029 7 6 0.000039510 0.000040319 0.000085988 8 16 -0.000045531 -0.000059085 -0.000053387 9 6 -0.000035733 -0.000033778 -0.000027465 10 6 0.000003105 0.000014740 0.000022406 11 6 0.000036370 -0.000016789 -0.000004910 12 6 0.000016663 -0.000003497 -0.000008178 13 1 -0.000003878 -0.000002368 0.000008172 14 6 -0.000017336 0.000026530 0.000018380 15 1 0.000001338 -0.000009002 0.000004256 16 6 -0.000014642 -0.000008397 -0.000023402 17 1 0.000006979 -0.000002060 0.000004618 18 1 -0.000004422 -0.000000132 -0.000003601 19 1 -0.000001408 -0.000001049 0.000003034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085988 RMS 0.000027284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126712 RMS 0.000024087 Search for a saddle point. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.46777 0.00213 0.00561 0.01519 0.01624 Eigenvalues --- 0.01763 0.01813 0.02015 0.02157 0.02402 Eigenvalues --- 0.02617 0.02805 0.02913 0.02922 0.03467 Eigenvalues --- 0.06160 0.07928 0.09751 0.11130 0.11325 Eigenvalues --- 0.11601 0.11902 0.12380 0.12725 0.13041 Eigenvalues --- 0.13221 0.15172 0.18895 0.19170 0.19639 Eigenvalues --- 0.21113 0.24437 0.28527 0.29569 0.32671 Eigenvalues --- 0.36214 0.36308 0.36425 0.36494 0.36627 Eigenvalues --- 0.41624 0.42914 0.43795 0.48438 0.48522 Eigenvalues --- 0.52514 0.52946 0.62860 0.66977 0.77735 Eigenvalues --- 0.89077 Eigenvectors required to have negative eigenvalues: A4 R5 D1 A9 A1 1 -0.45515 -0.37195 0.32886 0.30490 0.26820 D3 R4 A5 A7 A2 1 0.24409 0.23458 0.22994 -0.18861 -0.17213 RFO step: Lambda0=9.312733085D-10 Lambda=-5.12817783D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184011 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33112 -0.00001 0.00000 -0.00002 -0.00002 2.33110 R2 2.82546 0.00005 0.00000 0.00014 0.00014 2.82560 R3 2.77908 0.00000 0.00000 0.00001 0.00001 2.77909 R4 2.34242 0.00000 0.00000 0.00001 0.00001 2.34243 R5 3.11109 0.00000 0.00000 -0.00022 -0.00022 3.11087 R6 2.48302 -0.00002 0.00000 -0.00001 -0.00001 2.48301 R7 2.27559 0.00000 0.00000 0.00003 0.00003 2.27562 R8 2.91983 -0.00008 0.00000 -0.00015 -0.00015 2.91968 R9 2.63018 0.00002 0.00000 0.00004 0.00004 2.63022 R10 2.63889 -0.00001 0.00000 -0.00003 -0.00003 2.63886 R11 2.62267 -0.00001 0.00000 -0.00003 -0.00003 2.62264 R12 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R13 2.61629 0.00002 0.00000 0.00006 0.00006 2.61635 R14 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R15 2.62538 0.00002 0.00000 0.00005 0.00005 2.62544 R16 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R17 2.63113 -0.00001 0.00000 -0.00005 -0.00005 2.63108 R18 2.04696 0.00001 0.00000 0.00002 0.00002 2.04697 R19 2.04798 0.00000 0.00000 0.00000 0.00000 2.04799 A1 1.75869 0.00007 0.00000 0.00020 0.00020 1.75889 A2 2.31512 -0.00010 0.00000 -0.00063 -0.00063 2.31449 A3 2.20452 0.00003 0.00000 0.00047 0.00047 2.20499 A4 2.00849 -0.00001 0.00000 -0.00027 -0.00027 2.00822 A5 2.11479 -0.00003 0.00000 -0.00049 -0.00049 2.11430 A6 2.09394 0.00003 0.00000 0.00062 0.00062 2.09455 A7 1.85156 0.00003 0.00000 0.00011 0.00011 1.85166 A8 2.39472 -0.00001 0.00000 -0.00005 -0.00005 2.39468 A9 2.03630 -0.00001 0.00000 -0.00006 -0.00006 2.03623 A10 2.07634 0.00002 0.00000 0.00019 0.00019 2.07653 A11 2.09674 -0.00003 0.00000 -0.00021 -0.00021 2.09653 A12 2.11003 0.00001 0.00000 0.00003 0.00003 2.11005 A13 2.08279 -0.00001 0.00000 -0.00006 -0.00006 2.08273 A14 2.09273 0.00001 0.00000 0.00010 0.00010 2.09282 A15 2.10763 0.00000 0.00000 -0.00004 -0.00004 2.10759 A16 2.08188 0.00000 0.00000 0.00001 0.00001 2.08189 A17 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09617 A18 2.10512 0.00000 0.00000 0.00000 0.00000 2.10513 A19 2.09487 0.00001 0.00000 0.00006 0.00006 2.09493 A20 2.08976 -0.00001 0.00000 -0.00007 -0.00007 2.08969 A21 2.09855 0.00000 0.00000 0.00002 0.00002 2.09856 A22 2.09545 0.00000 0.00000 -0.00002 -0.00002 2.09544 A23 2.09058 0.00000 0.00000 -0.00001 -0.00001 2.09058 A24 2.09714 0.00000 0.00000 0.00003 0.00003 2.09717 A25 2.10134 0.00000 0.00000 -0.00002 -0.00002 2.10132 A26 2.09140 0.00000 0.00000 -0.00002 -0.00002 2.09138 A27 2.09044 0.00000 0.00000 0.00003 0.00003 2.09048 A28 3.16693 0.00002 0.00000 0.00016 0.00016 3.16709 A29 3.04212 0.00013 0.00000 0.00171 0.00171 3.04383 D1 -0.91557 -0.00001 0.00000 -0.00055 -0.00055 -0.91611 D2 1.84348 -0.00001 0.00000 -0.00081 -0.00081 1.84267 D3 2.32093 -0.00001 0.00000 -0.00089 -0.00089 2.32005 D4 -1.20320 -0.00001 0.00000 -0.00116 -0.00116 -1.20436 D5 3.07324 0.00000 0.00000 0.00278 0.00278 3.07602 D6 -0.05468 0.00000 0.00000 0.00248 0.00248 -0.05219 D7 -0.19526 0.00001 0.00000 0.00332 0.00331 -0.19194 D8 2.96000 0.00001 0.00000 0.00302 0.00302 2.96303 D9 0.62872 0.00000 0.00000 0.00028 0.00028 0.62900 D10 -2.54390 -0.00001 0.00000 0.00021 0.00021 -2.54369 D11 -2.13525 0.00000 0.00000 0.00081 0.00081 -2.13444 D12 0.97532 0.00000 0.00000 0.00073 0.00073 0.97605 D13 -3.12661 0.00000 0.00000 -0.00042 -0.00042 -3.12703 D14 0.00574 -0.00001 0.00000 -0.00050 -0.00050 0.00524 D15 0.00121 0.00000 0.00000 -0.00013 -0.00013 0.00108 D16 3.13356 0.00000 0.00000 -0.00021 -0.00021 3.13335 D17 3.12983 0.00001 0.00000 0.00052 0.00052 3.13035 D18 -0.01074 0.00001 0.00000 0.00068 0.00068 -0.01006 D19 0.00217 0.00001 0.00000 0.00022 0.00022 0.00239 D20 -3.13840 0.00000 0.00000 0.00038 0.00038 -3.13802 D21 -0.00420 0.00000 0.00000 -0.00002 -0.00002 -0.00422 D22 3.13664 0.00000 0.00000 -0.00006 -0.00006 3.13658 D23 -3.13647 0.00000 0.00000 0.00006 0.00006 -3.13641 D24 0.00437 0.00000 0.00000 0.00003 0.00003 0.00439 D25 -0.00256 -0.00001 0.00000 -0.00016 -0.00016 -0.00272 D26 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D27 3.13801 0.00000 0.00000 -0.00032 -0.00032 3.13769 D28 -0.00137 0.00000 0.00000 -0.00015 -0.00015 -0.00152 D29 0.00385 0.00000 0.00000 0.00008 0.00008 0.00393 D30 -3.13979 0.00000 0.00000 -0.00001 -0.00001 -3.13980 D31 -3.13699 0.00000 0.00000 0.00011 0.00011 -3.13687 D32 0.00256 0.00000 0.00000 0.00002 0.00002 0.00259 D33 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D34 -3.13998 0.00000 0.00000 0.00010 0.00010 -3.13987 D35 3.13894 0.00000 0.00000 -0.00015 -0.00015 3.13879 D36 -0.00061 0.00000 0.00000 -0.00006 -0.00006 -0.00067 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006362 0.001800 NO RMS Displacement 0.001841 0.001200 NO Predicted change in Energy=-2.559433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048036 -0.568006 -0.645470 2 8 0 2.142419 -2.214668 -0.770780 3 7 0 0.403864 -1.083030 -1.671248 4 6 0 1.214568 -0.276175 0.100466 5 6 0 2.232590 -1.557815 0.276560 6 8 0 2.865024 -1.609039 1.300040 7 6 0 1.677895 0.949441 0.198783 8 16 0 2.314089 2.339586 0.422102 9 6 0 -1.407974 -0.179885 -0.242136 10 6 0 -1.614115 0.319887 1.040434 11 6 0 -2.472689 -0.329133 -1.133260 12 6 0 -2.897311 0.672070 1.434743 13 1 0 -0.777310 0.421900 1.721683 14 6 0 -3.748002 0.029253 -0.730752 15 1 0 -2.298012 -0.722697 -2.127767 16 6 0 -3.959979 0.529337 0.551241 17 1 0 -3.065805 1.057265 2.432922 18 1 0 -4.579739 -0.082870 -1.415579 19 1 0 -4.960405 0.806938 0.862037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.743226 0.000000 3 N 1.233565 2.261420 0.000000 4 C 1.495243 2.318993 2.108844 0.000000 5 C 2.651625 1.239559 2.713598 1.646201 0.000000 6 O 3.654405 2.275355 3.893911 2.437111 1.204204 7 C 2.448315 3.341768 3.041563 1.313953 2.569059 8 S 3.895310 4.711015 4.443577 2.855627 3.900970 9 C 1.470629 4.126147 2.478061 2.646577 3.927014 10 C 2.466421 4.880165 3.659731 3.039783 4.348150 11 C 2.484742 4.998585 3.021977 3.888540 5.063289 12 C 3.739445 6.212606 4.860588 4.425722 5.712238 13 H 2.667427 4.657110 3.895120 2.661434 3.881642 14 C 3.748832 6.303479 4.399966 5.040963 6.269046 15 H 2.698801 4.876968 2.763763 4.183613 5.196591 16 C 4.235514 6.820305 5.155803 5.256233 6.540608 17 H 4.607053 6.935045 5.784780 5.053713 6.289796 18 H 4.622203 7.081507 5.089400 5.992475 7.172630 19 H 5.319250 7.889633 6.226146 6.315332 7.594341 6 7 8 9 10 6 O 0.000000 7 C 3.027847 0.000000 8 S 4.082395 1.545031 0.000000 9 C 4.762279 3.315475 4.543424 0.000000 10 C 4.883732 3.455726 4.460079 1.391852 0.000000 11 C 6.004189 4.542735 5.696881 1.396423 2.425556 12 C 6.198880 4.747320 5.564597 2.399141 1.387842 13 H 4.191550 2.936929 3.863053 2.148596 1.083858 14 C 7.109166 5.581321 6.589056 2.399629 2.788377 15 H 6.260384 4.900685 6.095153 2.154627 3.404731 16 C 7.191246 5.664480 6.531279 2.764990 2.405464 17 H 6.600556 5.244587 5.884812 3.381550 2.142464 18 H 8.070210 6.544449 7.534602 3.383264 3.871581 19 H 8.201593 6.672873 7.447202 3.848738 3.386252 11 12 13 14 15 11 C 0.000000 12 C 2.788791 0.000000 13 H 3.404271 2.153909 0.000000 14 C 1.384513 2.413765 3.872160 0.000000 15 H 1.083720 3.872469 4.294287 2.149314 0.000000 16 C 2.405524 1.389321 3.392766 1.392309 3.392168 17 H 3.871891 1.083110 2.479266 3.395738 4.955568 18 H 2.140096 3.394825 4.955368 1.083211 2.474443 19 H 3.385351 2.145353 4.287835 2.147485 4.285679 16 17 18 19 16 C 0.000000 17 H 2.149181 0.000000 18 H 2.151111 4.289856 0.000000 19 H 1.083748 2.473833 2.474712 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.012296 -0.775177 -0.443330 2 8 0 2.286582 -2.225120 -0.071699 3 7 0 0.442377 -1.611596 -1.227776 4 6 0 1.249265 -0.155712 0.067042 5 6 0 2.362683 -1.219481 0.648998 6 8 0 3.029901 -0.848104 1.580131 7 6 0 1.625450 1.040833 -0.324414 8 16 0 2.166066 2.446045 -0.671161 9 6 0 -1.383052 -0.339734 -0.136465 10 6 0 -1.583340 0.592447 0.877526 11 6 0 -2.462377 -0.870808 -0.845700 12 6 0 -2.875282 0.995481 1.185022 13 1 0 -0.734562 0.988521 1.422915 14 6 0 -3.746646 -0.458523 -0.533367 15 1 0 -2.291847 -1.598393 -1.630549 16 6 0 -3.952793 0.473407 0.480307 17 1 0 -3.038924 1.717039 1.976034 18 1 0 -4.589755 -0.865015 -1.078598 19 1 0 -4.960147 0.791696 0.722046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9497961 0.3957614 0.3285294 Standard basis: 6-311G(d,p) (5D, 7F) There are 290 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 290 basis functions, 502 primitive gaussians, 304 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.5048803059 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 852.4943814269 Hartrees. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -987.202198580 A.U. after 14 cycles Convg = 0.7706D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 290 NOA= 52 NOB= 52 NVA= 238 NVB= 238 **** Warning!!: The largest alpha MO coefficient is 0.18422648D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 57 vectors produced by pass 0 Test12= 2.06D-14 1.67D-09 XBig12= 1.74D+02 7.14D+00. AX will form 57 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 1 Test12= 2.06D-14 1.67D-09 XBig12= 3.39D+01 1.19D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 2 Test12= 2.06D-14 1.67D-09 XBig12= 1.60D+00 2.30D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 3 Test12= 2.06D-14 1.67D-09 XBig12= 3.54D-02 2.75D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 4 Test12= 2.06D-14 1.67D-09 XBig12= 5.46D-04 3.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 5 Test12= 2.06D-14 1.67D-09 XBig12= 5.30D-06 3.05D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 57 vectors produced by pass 6 Test12= 2.06D-14 1.67D-09 XBig12= 4.59D-08 2.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 7 Test12= 2.06D-14 1.67D-09 XBig12= 3.14D-10 1.90D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 8 Test12= 2.06D-14 1.67D-09 XBig12= 1.94D-12 1.41D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.06D-14 1.67D-09 XBig12= 1.29D-14 1.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 445 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000004 0.000000178 -0.000000566 2 8 -0.000000052 0.000000162 -0.000001157 3 7 -0.000000503 0.000000597 -0.000000652 4 6 -0.000000009 -0.000000188 -0.000000413 5 6 -0.000000283 -0.000000044 -0.000001640 6 8 0.000000272 -0.000000313 -0.000001102 7 6 0.000000418 0.000000338 0.000000396 8 16 -0.000000213 -0.000000443 -0.000000161 9 6 -0.000000110 0.000000084 0.000000076 10 6 0.000000299 -0.000000370 0.000000265 11 6 -0.000000196 0.000000455 0.000000167 12 6 0.000000242 -0.000000474 0.000000626 13 1 0.000000415 -0.000000567 0.000000107 14 6 -0.000000268 0.000000386 0.000000609 15 1 -0.000000435 0.000000820 0.000000080 16 6 0.000000066 -0.000000114 0.000000768 17 1 0.000000503 -0.000000834 0.000000785 18 1 -0.000000301 0.000000552 0.000000701 19 1 0.000000160 -0.000000226 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000866 RMS 0.000000190 Search for a saddle point. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.46742 0.00212 0.00561 0.01519 0.01624 Eigenvalues --- 0.01763 0.01813 0.02014 0.02157 0.02402 Eigenvalues --- 0.02617 0.02805 0.02913 0.02922 0.03470 Eigenvalues --- 0.06160 0.07925 0.09744 0.11130 0.11330 Eigenvalues --- 0.11601 0.11901 0.12380 0.12725 0.13038 Eigenvalues --- 0.13221 0.15157 0.18895 0.19170 0.19639 Eigenvalues --- 0.21116 0.24429 0.28527 0.29576 0.32665 Eigenvalues --- 0.36213 0.36307 0.36425 0.36493 0.36626 Eigenvalues --- 0.41613 0.42914 0.43793 0.48436 0.48520 Eigenvalues --- 0.52513 0.52956 0.62867 0.66981 0.77737 Eigenvalues --- 0.89072 Eigenvectors required to have negative eigenvalues: A4 R5 D1 A9 A1 1 0.45505 0.37168 -0.32900 -0.30502 -0.26820 D3 R4 A5 A7 A2 1 -0.24407 -0.23464 -0.22993 0.18852 0.17225 RFO step: Lambda0=4.869715742D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33110 0.00000 0.00000 0.00000 0.00000 2.33110 R2 2.82560 0.00000 0.00000 0.00000 0.00000 2.82560 R3 2.77909 0.00000 0.00000 0.00000 0.00000 2.77909 R4 2.34243 0.00000 0.00000 0.00000 0.00000 2.34243 R5 3.11087 0.00000 0.00000 -0.00001 -0.00001 3.11086 R6 2.48301 0.00000 0.00000 0.00000 0.00000 2.48301 R7 2.27562 0.00000 0.00000 0.00000 0.00000 2.27562 R8 2.91968 0.00000 0.00000 0.00000 0.00000 2.91968 R9 2.63022 0.00000 0.00000 0.00000 0.00000 2.63022 R10 2.63886 0.00000 0.00000 0.00000 0.00000 2.63886 R11 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R12 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R13 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R14 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R15 2.62544 0.00000 0.00000 0.00000 0.00000 2.62544 R16 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R17 2.63108 0.00000 0.00000 0.00000 0.00000 2.63108 R18 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R19 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 A1 1.75889 0.00000 0.00000 0.00000 0.00000 1.75890 A2 2.31449 0.00000 0.00000 0.00000 0.00000 2.31450 A3 2.20499 0.00000 0.00000 -0.00001 -0.00001 2.20498 A4 2.00822 0.00000 0.00000 0.00000 0.00000 2.00822 A5 2.11430 0.00000 0.00000 -0.00001 -0.00001 2.11429 A6 2.09455 0.00000 0.00000 0.00001 0.00001 2.09456 A7 1.85166 0.00000 0.00000 0.00000 0.00000 1.85167 A8 2.39468 0.00000 0.00000 0.00000 0.00000 2.39468 A9 2.03623 0.00000 0.00000 0.00000 0.00000 2.03623 A10 2.07653 0.00000 0.00000 0.00000 0.00000 2.07652 A11 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A12 2.11005 0.00000 0.00000 0.00000 0.00000 2.11005 A13 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A14 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A15 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A16 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A17 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A18 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A19 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A20 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A21 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A22 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A23 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A24 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A25 2.10132 0.00000 0.00000 0.00000 0.00000 2.10132 A26 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A27 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A28 3.16709 0.00000 0.00000 0.00000 0.00000 3.16709 A29 3.04383 0.00000 0.00000 0.00001 0.00001 3.04385 D1 -0.91611 0.00000 0.00000 0.00000 0.00000 -0.91611 D2 1.84267 0.00000 0.00000 0.00001 0.00001 1.84268 D3 2.32005 0.00000 0.00000 0.00000 0.00000 2.32005 D4 -1.20436 0.00000 0.00000 0.00001 0.00001 -1.20435 D5 3.07602 0.00000 0.00000 -0.00008 -0.00008 3.07594 D6 -0.05219 0.00000 0.00000 -0.00008 -0.00008 -0.05228 D7 -0.19194 0.00000 0.00000 -0.00008 -0.00008 -0.19203 D8 2.96303 0.00000 0.00000 -0.00008 -0.00008 2.96294 D9 0.62900 0.00000 0.00000 0.00000 0.00000 0.62900 D10 -2.54369 0.00000 0.00000 0.00000 0.00000 -2.54370 D11 -2.13444 0.00000 0.00000 -0.00001 -0.00001 -2.13445 D12 0.97605 0.00000 0.00000 -0.00001 -0.00001 0.97604 D13 -3.12703 0.00000 0.00000 0.00000 0.00000 -3.12703 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D16 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D17 3.13035 0.00000 0.00000 0.00000 0.00000 3.13035 D18 -0.01006 0.00000 0.00000 -0.00001 -0.00001 -0.01007 D19 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D20 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D21 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00423 D22 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D23 -3.13641 0.00000 0.00000 0.00000 0.00000 -3.13641 D24 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D25 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D26 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D27 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D28 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D29 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D30 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D31 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D32 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D33 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D34 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D35 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D36 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-4.174441D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2336 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4952 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4706 -DE/DX = 0.0 ! ! R4 R(2,5) 1.2396 -DE/DX = 0.0 ! ! R5 R(4,5) 1.6462 -DE/DX = 0.0 ! ! R6 R(4,7) 1.314 -DE/DX = 0.0 ! ! R7 R(5,6) 1.2042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.545 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3919 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3964 -DE/DX = 0.0 ! ! R11 R(10,12) 1.3878 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0839 -DE/DX = 0.0 ! ! R13 R(11,14) 1.3845 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0837 -DE/DX = 0.0 ! ! R15 R(12,16) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,17) 1.0831 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3923 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0832 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0837 -DE/DX = 0.0 ! ! A1 A(3,1,4) 100.777 -DE/DX = 0.0 ! ! A2 A(3,1,9) 132.6106 -DE/DX = 0.0 ! ! A3 A(4,1,9) 126.3365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 115.0624 -DE/DX = 0.0 ! ! A5 A(1,4,7) 121.1404 -DE/DX = 0.0 ! ! A6 A(5,4,7) 120.0089 -DE/DX = 0.0 ! ! A7 A(2,5,4) 106.0925 -DE/DX = 0.0 ! ! A8 A(2,5,6) 137.2049 -DE/DX = 0.0 ! ! A9 A(4,5,6) 116.6676 -DE/DX = 0.0 ! ! A10 A(1,9,10) 118.9763 -DE/DX = 0.0 ! ! A11 A(1,9,11) 120.1222 -DE/DX = 0.0 ! ! A12 A(10,9,11) 120.897 -DE/DX = 0.0 ! ! A13 A(9,10,12) 119.3318 -DE/DX = 0.0 ! ! A14 A(9,10,13) 119.91 -DE/DX = 0.0 ! ! A15 A(12,10,13) 120.756 -DE/DX = 0.0 ! ! A16 A(9,11,14) 119.2836 -DE/DX = 0.0 ! ! A17 A(9,11,15) 120.1015 -DE/DX = 0.0 ! ! A18 A(14,11,15) 120.6148 -DE/DX = 0.0 ! ! A19 A(10,12,16) 120.0306 -DE/DX = 0.0 ! ! A20 A(10,12,17) 119.7305 -DE/DX = 0.0 ! ! A21 A(16,12,17) 120.2389 -DE/DX = 0.0 ! ! A22 A(11,14,16) 120.0596 -DE/DX = 0.0 ! ! A23 A(11,14,18) 119.7812 -DE/DX = 0.0 ! ! A24 A(16,14,18) 120.159 -DE/DX = 0.0 ! ! A25 A(12,16,14) 120.3969 -DE/DX = 0.0 ! ! A26 A(12,16,19) 119.8275 -DE/DX = 0.0 ! ! A27 A(14,16,19) 119.7755 -DE/DX = 0.0 ! ! A28 L(4,7,8,17,-1) 181.4611 -DE/DX = 0.0 ! ! A29 L(4,7,8,17,-2) 174.3988 -DE/DX = 0.0 ! ! D1 D(3,1,4,5) -52.4893 -DE/DX = 0.0 ! ! D2 D(3,1,4,7) 105.5771 -DE/DX = 0.0 ! ! D3 D(9,1,4,5) 132.9289 -DE/DX = 0.0 ! ! D4 D(9,1,4,7) -69.0048 -DE/DX = 0.0 ! ! D5 D(3,1,9,10) 176.243 -DE/DX = 0.0 ! ! D6 D(3,1,9,11) -2.9905 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -10.9975 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 169.769 -DE/DX = 0.0 ! ! D9 D(1,4,5,2) 36.0391 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -145.7428 -DE/DX = 0.0 ! ! D11 D(7,4,5,2) -122.2947 -DE/DX = 0.0 ! ! D12 D(7,4,5,6) 55.9234 -DE/DX = 0.0 ! ! D13 D(1,9,10,12) -179.1656 -DE/DX = 0.0 ! ! D14 D(1,9,10,13) 0.3002 -DE/DX = 0.0 ! ! D15 D(11,9,10,12) 0.0618 -DE/DX = 0.0 ! ! D16 D(11,9,10,13) 179.5276 -DE/DX = 0.0 ! ! D17 D(1,9,11,14) 179.3557 -DE/DX = 0.0 ! ! D18 D(1,9,11,15) -0.5766 -DE/DX = 0.0 ! ! D19 D(10,9,11,14) 0.1371 -DE/DX = 0.0 ! ! D20 D(10,9,11,15) -179.7951 -DE/DX = 0.0 ! ! D21 D(9,10,12,16) -0.242 -DE/DX = 0.0 ! ! D22 D(9,10,12,17) 179.7129 -DE/DX = 0.0 ! ! D23 D(13,10,12,16) -179.7031 -DE/DX = 0.0 ! ! D24 D(13,10,12,17) 0.2518 -DE/DX = 0.0 ! ! D25 D(9,11,14,16) -0.1556 -DE/DX = 0.0 ! ! D26 D(9,11,14,18) 179.981 -DE/DX = 0.0 ! ! D27 D(15,11,14,16) 179.7764 -DE/DX = 0.0 ! ! D28 D(15,11,14,18) -0.087 -DE/DX = 0.0 ! ! D29 D(10,12,16,14) 0.225 -DE/DX = 0.0 ! ! D30 D(10,12,16,19) -179.8972 -DE/DX = 0.0 ! ! D31 D(17,12,16,14) -179.7297 -DE/DX = 0.0 ! ! D32 D(17,12,16,19) 0.1482 -DE/DX = 0.0 ! ! D33 D(11,14,16,12) -0.0236 -DE/DX = 0.0 ! ! D34 D(11,14,16,19) -179.9015 -DE/DX = 0.0 ! ! D35 D(18,14,16,12) 179.8393 -DE/DX = 0.0 ! ! D36 D(18,14,16,19) -0.0386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048036 -0.568006 -0.645470 2 8 0 2.142419 -2.214668 -0.770780 3 7 0 0.403864 -1.083030 -1.671248 4 6 0 1.214568 -0.276175 0.100466 5 6 0 2.232590 -1.557815 0.276560 6 8 0 2.865024 -1.609039 1.300040 7 6 0 1.677895 0.949441 0.198783 8 16 0 2.314089 2.339586 0.422102 9 6 0 -1.407974 -0.179885 -0.242136 10 6 0 -1.614115 0.319887 1.040434 11 6 0 -2.472689 -0.329133 -1.133260 12 6 0 -2.897311 0.672070 1.434743 13 1 0 -0.777310 0.421900 1.721683 14 6 0 -3.748002 0.029253 -0.730752 15 1 0 -2.298012 -0.722697 -2.127767 16 6 0 -3.959979 0.529337 0.551241 17 1 0 -3.065805 1.057265 2.432922 18 1 0 -4.579739 -0.082870 -1.415579 19 1 0 -4.960405 0.806938 0.862037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.743226 0.000000 3 N 1.233565 2.261420 0.000000 4 C 1.495243 2.318993 2.108844 0.000000 5 C 2.651625 1.239559 2.713598 1.646201 0.000000 6 O 3.654405 2.275355 3.893911 2.437111 1.204204 7 C 2.448315 3.341768 3.041563 1.313953 2.569059 8 S 3.895310 4.711015 4.443577 2.855627 3.900970 9 C 1.470629 4.126147 2.478061 2.646577 3.927014 10 C 2.466421 4.880165 3.659731 3.039783 4.348150 11 C 2.484742 4.998585 3.021977 3.888540 5.063289 12 C 3.739445 6.212606 4.860588 4.425722 5.712238 13 H 2.667427 4.657110 3.895120 2.661434 3.881642 14 C 3.748832 6.303479 4.399966 5.040963 6.269046 15 H 2.698801 4.876968 2.763763 4.183613 5.196591 16 C 4.235514 6.820305 5.155803 5.256233 6.540608 17 H 4.607053 6.935045 5.784780 5.053713 6.289796 18 H 4.622203 7.081507 5.089400 5.992475 7.172630 19 H 5.319250 7.889633 6.226146 6.315332 7.594341 6 7 8 9 10 6 O 0.000000 7 C 3.027847 0.000000 8 S 4.082395 1.545031 0.000000 9 C 4.762279 3.315475 4.543424 0.000000 10 C 4.883732 3.455726 4.460079 1.391852 0.000000 11 C 6.004189 4.542735 5.696881 1.396423 2.425556 12 C 6.198880 4.747320 5.564597 2.399141 1.387842 13 H 4.191550 2.936929 3.863053 2.148596 1.083858 14 C 7.109166 5.581321 6.589056 2.399629 2.788377 15 H 6.260384 4.900685 6.095153 2.154627 3.404731 16 C 7.191246 5.664480 6.531279 2.764990 2.405464 17 H 6.600556 5.244587 5.884812 3.381550 2.142464 18 H 8.070210 6.544449 7.534602 3.383264 3.871581 19 H 8.201593 6.672873 7.447202 3.848738 3.386252 11 12 13 14 15 11 C 0.000000 12 C 2.788791 0.000000 13 H 3.404271 2.153909 0.000000 14 C 1.384513 2.413765 3.872160 0.000000 15 H 1.083720 3.872469 4.294287 2.149314 0.000000 16 C 2.405524 1.389321 3.392766 1.392309 3.392168 17 H 3.871891 1.083110 2.479266 3.395738 4.955568 18 H 2.140096 3.394825 4.955368 1.083211 2.474443 19 H 3.385351 2.145353 4.287835 2.147485 4.285679 16 17 18 19 16 C 0.000000 17 H 2.149181 0.000000 18 H 2.151111 4.289856 0.000000 19 H 1.083748 2.473833 2.474712 0.000000 Stoichiometry C10H5NO2S Framework group C1[X(C10H5NO2S)] Deg. of freedom 51 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 -0.012296 -0.775177 -0.443330 2 8 0 2.286582 -2.225120 -0.071699 3 7 0 0.442377 -1.611596 -1.227776 4 6 0 1.249265 -0.155712 0.067042 5 6 0 2.362683 -1.219481 0.648998 6 8 0 3.029901 -0.848104 1.580131 7 6 0 1.625450 1.040833 -0.324414 8 16 0 2.166066 2.446045 -0.671161 9 6 0 -1.383052 -0.339734 -0.136465 10 6 0 -1.583340 0.592447 0.877526 11 6 0 -2.462377 -0.870808 -0.845700 12 6 0 -2.875282 0.995481 1.185022 13 1 0 -0.734562 0.988521 1.422915 14 6 0 -3.746646 -0.458523 -0.533367 15 1 0 -2.291847 -1.598393 -1.630549 16 6 0 -3.952793 0.473407 0.480307 17 1 0 -3.038924 1.717039 1.976034 18 1 0 -4.589755 -0.865015 -1.078598 19 1 0 -4.960147 0.791696 0.722046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9497961 0.3957614 0.3285294 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -89.07882 -19.22924 -19.20215 -14.55232 -10.41142 Alpha occ. eigenvalues -- -10.40652 -10.40386 -10.36502 -10.35881 -10.33785 Alpha occ. eigenvalues -- -10.33666 -10.33231 -10.32941 -10.32900 -8.12035 Alpha occ. eigenvalues -- -6.06773 -6.06609 -6.06083 -1.16919 -1.11089 Alpha occ. eigenvalues -- -1.08326 -1.00948 -0.97645 -0.90951 -0.89674 Alpha occ. eigenvalues -- -0.88067 -0.77545 -0.74946 -0.69901 -0.68261 Alpha occ. eigenvalues -- -0.64651 -0.61414 -0.58590 -0.57418 -0.56940 Alpha occ. eigenvalues -- -0.56584 -0.55399 -0.53315 -0.52599 -0.51144 Alpha occ. eigenvalues -- -0.50954 -0.48469 -0.48116 -0.47529 -0.46948 Alpha occ. eigenvalues -- -0.45065 -0.38577 -0.37620 -0.37499 -0.35692 Alpha occ. eigenvalues -- -0.33839 -0.31411 Alpha virt. eigenvalues -- -0.12627 -0.03671 -0.02595 0.01879 0.04524 Alpha virt. eigenvalues -- 0.09117 0.09991 0.12471 0.13339 0.14456 Alpha virt. eigenvalues -- 0.14799 0.17683 0.18224 0.20365 0.21411 Alpha virt. eigenvalues -- 0.23258 0.25096 0.26623 0.28695 0.30397 Alpha virt. eigenvalues -- 0.30550 0.31244 0.32820 0.33630 0.34950 Alpha virt. eigenvalues -- 0.37364 0.38054 0.42089 0.42622 0.43921 Alpha virt. eigenvalues -- 0.44312 0.45768 0.46129 0.47075 0.47385 Alpha virt. eigenvalues -- 0.48262 0.48866 0.49554 0.50071 0.52600 Alpha virt. eigenvalues -- 0.53354 0.54613 0.55078 0.58223 0.58473 Alpha virt. eigenvalues -- 0.59444 0.60698 0.63202 0.63793 0.65076 Alpha virt. eigenvalues -- 0.65343 0.65667 0.65703 0.66862 0.67283 Alpha virt. eigenvalues -- 0.68268 0.68464 0.69727 0.71333 0.74497 Alpha virt. eigenvalues -- 0.75262 0.77934 0.78701 0.79174 0.79788 Alpha virt. eigenvalues -- 0.80514 0.81215 0.81384 0.83358 0.85986 Alpha virt. eigenvalues -- 0.86512 0.88020 0.89288 0.90063 0.90485 Alpha virt. eigenvalues -- 0.92555 0.93097 0.98260 0.98954 0.99385 Alpha virt. eigenvalues -- 1.02385 1.03375 1.04500 1.05782 1.06554 Alpha virt. eigenvalues -- 1.07739 1.08413 1.10328 1.12024 1.13099 Alpha virt. eigenvalues -- 1.15610 1.17474 1.18490 1.19957 1.25513 Alpha virt. eigenvalues -- 1.26993 1.30179 1.30550 1.32934 1.37024 Alpha virt. eigenvalues -- 1.44835 1.47276 1.47639 1.48889 1.50071 Alpha virt. eigenvalues -- 1.52058 1.53219 1.54861 1.56103 1.58320 Alpha virt. eigenvalues -- 1.60110 1.60515 1.61445 1.62733 1.64398 Alpha virt. eigenvalues -- 1.64796 1.65952 1.67976 1.69984 1.70435 Alpha virt. eigenvalues -- 1.73467 1.75327 1.79059 1.81420 1.82374 Alpha virt. eigenvalues -- 1.82989 1.84921 1.89822 1.90303 1.92486 Alpha virt. eigenvalues -- 1.94046 1.95800 1.96269 1.96496 1.96854 Alpha virt. eigenvalues -- 1.97797 2.00188 2.02258 2.04775 2.05979 Alpha virt. eigenvalues -- 2.09135 2.11215 2.11820 2.12781 2.20116 Alpha virt. eigenvalues -- 2.23247 2.25581 2.30931 2.33521 2.35723 Alpha virt. eigenvalues -- 2.35933 2.38743 2.43411 2.45062 2.48020 Alpha virt. eigenvalues -- 2.56989 2.61125 2.64097 2.65339 2.66612 Alpha virt. eigenvalues -- 2.66987 2.68379 2.69437 2.70753 2.71347 Alpha virt. eigenvalues -- 2.72084 2.73446 2.77487 2.78887 2.80060 Alpha virt. eigenvalues -- 2.80651 2.85036 2.86047 2.87179 2.91126 Alpha virt. eigenvalues -- 2.93000 2.94121 2.95167 2.96600 2.99281 Alpha virt. eigenvalues -- 3.02297 3.04345 3.07142 3.09030 3.12062 Alpha virt. eigenvalues -- 3.16216 3.22367 3.24356 3.30044 3.33354 Alpha virt. eigenvalues -- 3.34073 3.40168 3.41622 3.43774 3.48639 Alpha virt. eigenvalues -- 3.53546 3.54277 3.54760 3.58222 3.64090 Alpha virt. eigenvalues -- 3.70288 3.74609 3.83938 3.85918 3.93707 Alpha virt. eigenvalues -- 4.03050 4.03337 4.07062 4.09944 4.17802 Alpha virt. eigenvalues -- 4.20802 4.37724 4.67576 4.90136 5.03087 Alpha virt. eigenvalues -- 5.06107 5.07564 5.18899 5.59621 5.93172 Alpha virt. eigenvalues -- 7.80419 17.29461 17.30245 17.69334 23.47321 Alpha virt. eigenvalues -- 23.64489 23.99344 24.01666 24.03197 24.07099 Alpha virt. eigenvalues -- 24.16740 24.20548 24.29470 24.41903 35.68981 Alpha virt. eigenvalues -- 50.06370 50.15214 189.00961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003106 -0.008185 0.570293 0.226647 -0.020641 0.002683 2 O -0.008185 7.958207 0.042346 -0.136029 0.541635 -0.062414 3 N 0.570293 0.042346 6.535546 -0.027144 -0.004290 0.000912 4 C 0.226647 -0.136029 -0.027144 6.121665 0.090361 -0.097922 5 C -0.020641 0.541635 -0.004290 0.090361 4.299605 0.671628 6 O 0.002683 -0.062414 0.000912 -0.097922 0.671628 7.857114 7 C -0.081311 -0.001155 0.001356 0.314093 -0.036976 -0.006912 8 S -0.000932 0.000934 -0.000040 -0.102425 0.000405 0.003508 9 C 0.266276 0.002505 -0.075253 -0.070364 0.003572 0.000247 10 C -0.053514 0.000008 0.005182 -0.006622 -0.000304 -0.000160 11 C -0.081102 -0.000060 -0.003479 0.007258 -0.000101 0.000001 12 C 0.006465 0.000000 -0.000127 -0.000473 -0.000027 -0.000001 13 H -0.012659 0.000035 0.000432 0.009118 0.000446 0.000299 14 C 0.007555 0.000000 0.000193 -0.000375 0.000001 0.000000 15 H -0.011819 -0.000041 0.005715 0.000644 -0.000016 0.000000 16 C -0.000317 0.000000 0.000007 0.000044 0.000001 0.000000 17 H -0.000299 0.000000 0.000001 -0.000021 -0.000001 0.000000 18 H -0.000396 0.000000 -0.000009 0.000000 0.000000 0.000000 19 H 0.000022 0.000000 0.000000 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.081311 -0.000932 0.266276 -0.053514 -0.081102 0.006465 2 O -0.001155 0.000934 0.002505 0.000008 -0.000060 0.000000 3 N 0.001356 -0.000040 -0.075253 0.005182 -0.003479 -0.000127 4 C 0.314093 -0.102425 -0.070364 -0.006622 0.007258 -0.000473 5 C -0.036976 0.000405 0.003572 -0.000304 -0.000101 -0.000027 6 O -0.006912 0.003508 0.000247 -0.000160 0.000001 -0.000001 7 C 5.185935 0.596254 -0.014818 -0.001874 -0.000307 0.000335 8 S 0.596254 15.297792 -0.000135 0.000856 -0.000075 0.000175 9 C -0.014818 -0.000135 5.290133 0.474796 0.440691 -0.043294 10 C -0.001874 0.000856 0.474796 4.878989 -0.052459 0.506428 11 C -0.000307 -0.000075 0.440691 -0.052459 4.886134 -0.035854 12 C 0.000335 0.000175 -0.043294 0.506428 -0.035854 4.858096 13 H -0.003232 -0.002238 -0.045320 0.426404 0.005753 -0.030029 14 C 0.000023 0.000022 -0.045491 -0.039819 0.517286 -0.050490 15 H -0.000037 0.000005 -0.049631 0.004945 0.431793 -0.000813 16 C -0.000029 -0.000009 -0.040933 -0.058578 -0.057792 0.504670 17 H 0.000016 0.000007 0.007375 -0.038558 -0.000549 0.424852 18 H 0.000000 0.000000 0.007937 -0.000239 -0.038227 0.006084 19 H 0.000000 0.000000 -0.001091 0.007410 0.007432 -0.038930 13 14 15 16 17 18 1 C -0.012659 0.007555 -0.011819 -0.000317 -0.000299 -0.000396 2 O 0.000035 0.000000 -0.000041 0.000000 0.000000 0.000000 3 N 0.000432 0.000193 0.005715 0.000007 0.000001 -0.000009 4 C 0.009118 -0.000375 0.000644 0.000044 -0.000021 0.000000 5 C 0.000446 0.000001 -0.000016 0.000001 -0.000001 0.000000 6 O 0.000299 0.000000 0.000000 0.000000 0.000000 0.000000 7 C -0.003232 0.000023 -0.000037 -0.000029 0.000016 0.000000 8 S -0.002238 0.000022 0.000005 -0.000009 0.000007 0.000000 9 C -0.045320 -0.045491 -0.049631 -0.040933 0.007375 0.007937 10 C 0.426404 -0.039819 0.004945 -0.058578 -0.038558 -0.000239 11 C 0.005753 0.517286 0.431793 -0.057792 -0.000549 -0.038227 12 C -0.030029 -0.050490 -0.000813 0.504670 0.424852 0.006084 13 H 0.502665 -0.001093 -0.000108 0.006574 -0.006180 0.000041 14 C -0.001093 4.862636 -0.028926 0.497330 0.006358 0.422804 15 H -0.000108 -0.028926 0.514245 0.006682 0.000035 -0.006379 16 C 0.006574 0.497330 0.006682 4.874786 -0.038804 -0.038606 17 H -0.006180 0.006358 0.000035 -0.038804 0.523064 -0.000189 18 H 0.000041 0.422804 -0.006379 -0.038606 -0.000189 0.524707 19 H -0.000160 -0.040201 -0.000144 0.424511 -0.006495 -0.006496 19 1 C 0.000022 2 O 0.000000 3 N 0.000000 4 C 0.000001 5 C 0.000000 6 O 0.000000 7 C 0.000000 8 S 0.000000 9 C -0.001091 10 C 0.007410 11 C 0.007432 12 C -0.038930 13 H -0.000160 14 C -0.040201 15 H -0.000144 16 C 0.424511 17 H -0.006495 18 H -0.006496 19 H 0.525251 Mulliken atomic charges: 1 1 C 0.188129 2 O -0.337786 3 N -0.051639 4 C -0.328457 5 C 0.454701 6 O -0.368981 7 C 0.048638 8 S 0.205895 9 C -0.107201 10 C -0.052889 11 C -0.026343 12 C -0.107068 13 H 0.149254 14 C -0.107814 15 H 0.133850 16 C -0.079536 17 H 0.129388 18 H 0.128969 19 H 0.128890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188129 2 O -0.337786 3 N -0.051639 4 C -0.328457 5 C 0.454701 6 O -0.368981 7 C 0.048638 8 S 0.205895 9 C -0.107201 10 C 0.096365 11 C 0.107507 12 C 0.022319 14 C 0.021155 16 C 0.049354 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.339090 2 O -0.688626 3 N 0.359101 4 C -0.819079 5 C 0.846363 6 O -0.626387 7 C 1.019462 8 S -0.474756 9 C -0.090420 10 C -0.076507 11 C 0.023895 12 C -0.053152 13 H 0.077112 14 C -0.079545 15 H 0.081074 16 C 0.022098 17 H 0.045584 18 H 0.045091 19 H 0.049601 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339090 2 O -0.688626 3 N 0.359101 4 C -0.819079 5 C 0.846363 6 O -0.626387 7 C 1.019462 8 S -0.474756 9 C -0.090420 10 C 0.000605 11 C 0.104969 12 C -0.007568 13 H 0.000000 14 C -0.034453 15 H 0.000000 16 C 0.071698 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3324.6421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7777 Y= 4.4668 Z= -1.6665 Tot= 9.1226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6672 YY= -88.3076 ZZ= -87.5894 XY= 12.1118 XZ= -6.5331 YZ= 3.3419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1875 YY= -1.4528 ZZ= -0.7347 XY= 12.1118 XZ= -6.5331 YZ= 3.3419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.4222 YYY= 24.5762 ZZZ= -1.6980 XYY= -6.1666 XXY= 32.2396 XXZ= -22.9619 XZZ= -14.9331 YZZ= 5.4297 YYZ= 1.0012 XYZ= -12.9177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2749.3080 YYYY= -1029.2915 ZZZZ= -438.6174 XXXY= 52.0629 XXXZ= -61.1855 YYYX= 66.5459 YYYZ= -17.9266 ZZZX= -10.4536 ZZZY= 11.8017 XXYY= -672.2588 XXZZ= -596.7868 YYZZ= -230.7185 XXYZ= 57.7287 YYXZ= -2.5573 ZZXY= 4.5140 N-N= 8.524943814269D+02 E-N=-4.026225124305D+03 KE= 9.848005133346D+02 Exact polarizability: 192.638 15.789 172.919 6.183 5.317 99.231 Approx polarizability: 184.209 15.601 244.530 14.227 22.923 135.386 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -628.3656 -6.8378 -2.9601 0.0008 0.0011 0.0015 Low frequencies --- 5.1672 29.8454 44.8250 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -628.3656 29.8293 44.8242 Red. masses -- 13.0251 4.3392 10.4522 Frc consts -- 3.0301 0.0023 0.0124 IR Inten -- 142.1813 0.3888 1.9418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.00 0.03 -0.01 0.04 -0.02 -0.01 0.14 -0.07 2 8 0.22 -0.11 0.19 -0.03 0.01 -0.07 -0.06 0.13 -0.04 3 7 0.06 0.50 -0.19 -0.01 0.07 -0.05 0.02 0.15 -0.07 4 6 -0.11 -0.13 -0.34 0.00 0.02 0.00 -0.03 0.13 -0.01 5 6 0.31 -0.41 0.12 -0.02 -0.02 -0.03 -0.15 0.07 0.07 6 8 -0.02 0.16 0.09 -0.01 -0.07 -0.02 -0.28 -0.05 0.21 7 6 -0.02 -0.05 -0.21 0.03 0.02 0.03 0.11 0.06 -0.07 8 16 0.00 -0.03 0.02 0.08 0.01 0.09 0.30 -0.03 -0.16 9 6 -0.10 -0.03 0.11 -0.01 0.01 -0.01 -0.03 0.05 -0.04 10 6 -0.04 0.00 0.04 -0.02 0.18 -0.16 -0.06 -0.06 0.06 11 6 -0.03 0.00 0.03 -0.02 -0.18 0.15 -0.01 0.04 -0.05 12 6 -0.03 0.02 0.01 -0.02 0.15 -0.16 -0.09 -0.21 0.16 13 1 -0.02 -0.03 0.04 -0.01 0.33 -0.27 -0.07 -0.05 0.07 14 6 -0.03 0.01 0.00 -0.03 -0.21 0.15 -0.03 -0.10 0.04 15 1 0.01 0.01 0.02 -0.02 -0.31 0.27 0.02 0.13 -0.13 16 6 -0.02 0.01 0.00 -0.03 -0.04 0.00 -0.07 -0.23 0.15 17 1 -0.05 0.04 0.00 -0.02 0.28 -0.27 -0.12 -0.31 0.24 18 1 -0.03 0.03 -0.01 -0.03 -0.37 0.28 -0.02 -0.12 0.03 19 1 -0.02 0.01 0.00 -0.04 -0.07 0.00 -0.09 -0.35 0.23 4 5 6 A A A Frequencies -- 64.4606 85.7670 102.0092 Red. masses -- 13.2047 8.7825 11.3943 Frc consts -- 0.0323 0.0381 0.0699 IR Inten -- 0.3533 1.2051 2.5283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.07 0.02 -0.05 -0.23 -0.08 -0.19 0.01 2 8 -0.16 -0.05 0.16 -0.16 -0.13 0.26 0.39 0.24 -0.24 3 7 -0.11 -0.04 0.11 -0.01 -0.18 -0.10 -0.10 -0.25 0.07 4 6 -0.07 0.03 0.01 0.00 -0.02 -0.24 -0.13 -0.02 -0.11 5 6 0.08 0.10 -0.08 -0.13 0.04 0.02 0.05 0.14 -0.08 6 8 0.38 0.31 -0.38 -0.15 0.22 -0.02 -0.21 0.21 0.08 7 6 0.01 0.01 0.01 -0.01 0.02 -0.12 -0.11 -0.03 -0.08 8 16 0.28 -0.07 0.11 0.01 0.08 0.14 0.15 -0.07 0.12 9 6 -0.10 0.01 0.02 0.04 0.00 -0.18 -0.08 -0.16 0.05 10 6 -0.17 -0.04 0.05 0.16 -0.02 -0.14 0.01 -0.11 0.01 11 6 -0.06 0.02 -0.05 -0.04 0.01 -0.06 -0.13 -0.08 0.06 12 6 -0.20 -0.10 0.02 0.20 -0.04 0.04 0.05 0.06 -0.02 13 1 -0.21 -0.05 0.11 0.22 -0.03 -0.22 0.04 -0.18 0.01 14 6 -0.09 -0.03 -0.10 0.00 -0.01 0.12 -0.09 0.09 0.02 15 1 -0.01 0.06 -0.08 -0.13 0.03 -0.10 -0.20 -0.12 0.08 16 6 -0.16 -0.09 -0.06 0.12 -0.04 0.18 0.00 0.17 -0.03 17 1 -0.26 -0.14 0.04 0.30 -0.06 0.08 0.12 0.11 -0.06 18 1 -0.05 -0.03 -0.16 -0.07 -0.01 0.22 -0.12 0.17 0.02 19 1 -0.18 -0.13 -0.08 0.14 -0.07 0.32 0.04 0.31 -0.08 7 8 9 A A A Frequencies -- 182.0677 183.0914 271.4702 Red. masses -- 9.6585 6.0236 7.9775 Frc consts -- 0.1886 0.1190 0.3464 IR Inten -- 0.9218 2.5462 11.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.10 0.03 -0.03 0.04 0.00 -0.01 -0.05 2 8 0.08 -0.14 -0.03 -0.21 -0.02 0.03 0.00 0.01 0.05 3 7 -0.25 -0.25 0.26 0.04 0.08 -0.07 0.12 -0.08 0.10 4 6 0.17 0.02 -0.30 0.03 0.06 -0.10 -0.02 0.15 0.00 5 6 0.09 -0.13 -0.07 -0.12 0.04 -0.05 0.16 -0.08 0.12 6 8 -0.10 -0.13 0.04 -0.08 -0.02 -0.04 0.21 -0.24 0.11 7 6 0.11 0.05 -0.27 0.02 0.08 -0.08 0.01 0.13 -0.10 8 16 0.02 0.18 0.04 0.04 0.10 0.00 0.06 0.17 -0.03 9 6 0.03 0.14 0.10 0.03 -0.20 0.20 -0.13 -0.15 -0.14 10 6 -0.08 0.13 0.08 0.02 -0.19 0.18 -0.05 -0.16 -0.12 11 6 0.12 0.08 0.02 0.05 -0.19 0.16 -0.26 -0.07 -0.05 12 6 -0.15 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.03 -0.01 13 1 -0.14 0.20 0.13 0.01 -0.25 0.24 0.01 -0.22 -0.18 14 6 0.06 -0.05 -0.06 0.06 0.00 -0.05 -0.21 0.07 0.06 15 1 0.23 0.11 0.01 0.06 -0.26 0.23 -0.42 -0.09 -0.07 16 6 -0.07 -0.11 -0.04 0.06 0.15 -0.18 -0.08 0.11 0.05 17 1 -0.27 -0.03 0.01 0.01 0.05 -0.07 0.18 -0.02 0.01 18 1 0.14 -0.11 -0.13 0.08 0.08 -0.13 -0.28 0.14 0.11 19 1 -0.12 -0.21 -0.07 0.08 0.37 -0.40 -0.03 0.22 0.10 10 11 12 A A A Frequencies -- 322.6499 365.3478 412.5707 Red. masses -- 12.2628 8.8947 2.9324 Frc consts -- 0.7521 0.6995 0.2941 IR Inten -- 8.1475 26.2713 1.1136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.13 0.12 0.09 -0.16 0.00 -0.02 0.03 2 8 -0.07 0.07 -0.06 0.19 -0.16 0.05 0.00 -0.02 0.00 3 7 0.57 0.12 0.26 0.01 -0.03 -0.12 0.03 0.00 0.02 4 6 0.13 -0.14 -0.10 0.27 -0.12 0.00 0.01 0.00 -0.01 5 6 -0.18 0.20 -0.09 -0.04 0.01 -0.07 -0.01 -0.01 -0.02 6 8 -0.06 -0.02 -0.08 -0.10 0.13 -0.04 -0.02 0.00 -0.01 7 6 0.21 -0.25 -0.38 0.41 -0.05 0.28 -0.03 0.03 0.03 8 16 -0.07 -0.07 0.10 -0.03 0.03 -0.05 0.01 0.01 -0.01 9 6 -0.03 -0.01 0.01 -0.01 0.03 -0.06 0.00 -0.02 0.01 10 6 -0.08 0.06 -0.04 -0.13 -0.09 0.04 -0.02 -0.15 0.13 11 6 -0.06 0.07 -0.01 -0.13 -0.02 0.10 0.01 0.15 -0.14 12 6 -0.08 0.03 0.01 -0.14 -0.03 0.03 0.02 0.16 -0.14 13 1 -0.08 0.11 -0.06 -0.17 -0.13 0.14 -0.03 -0.33 0.29 14 6 -0.07 0.07 0.01 -0.15 0.02 0.09 -0.02 -0.14 0.13 15 1 -0.10 0.09 -0.04 -0.24 -0.09 0.14 0.03 0.37 -0.34 16 6 -0.11 -0.01 0.08 -0.18 0.15 -0.04 0.00 -0.01 0.01 17 1 -0.06 0.03 0.02 -0.08 -0.07 0.07 0.04 0.35 -0.31 18 1 -0.07 0.08 -0.01 -0.13 -0.05 0.11 -0.03 -0.30 0.27 19 1 -0.11 -0.08 0.14 -0.16 0.29 -0.14 0.00 -0.01 0.02 13 14 15 A A A Frequencies -- 421.0172 451.6612 464.3618 Red. masses -- 8.6039 6.0155 6.7439 Frc consts -- 0.8986 0.7230 0.8568 IR Inten -- 7.2693 2.9542 1.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.15 -0.03 -0.03 0.21 -0.11 0.23 0.11 2 8 0.05 -0.21 0.00 -0.03 0.02 -0.04 0.04 -0.09 -0.06 3 7 0.24 0.01 0.11 -0.22 0.09 0.01 -0.01 0.12 0.33 4 6 0.05 -0.02 -0.09 0.04 0.02 0.12 -0.07 0.04 0.07 5 6 -0.03 -0.08 -0.16 -0.02 -0.02 0.00 -0.04 -0.11 -0.07 6 8 -0.17 0.02 -0.11 -0.03 0.07 -0.01 -0.11 0.06 -0.10 7 6 -0.26 0.26 0.35 0.33 -0.09 0.01 0.03 0.01 0.05 8 16 0.07 0.05 -0.08 -0.02 0.06 -0.01 -0.01 0.00 -0.01 9 6 0.00 -0.13 0.09 -0.08 -0.24 0.10 -0.09 0.14 -0.20 10 6 -0.01 0.10 -0.12 0.05 -0.03 -0.12 0.07 -0.08 -0.03 11 6 -0.02 0.01 0.00 -0.06 -0.03 -0.12 -0.03 -0.14 -0.09 12 6 -0.01 0.02 -0.01 0.10 0.06 -0.09 0.14 -0.09 0.08 13 1 -0.01 0.26 -0.24 0.12 0.05 -0.30 0.16 -0.30 -0.01 14 6 -0.01 0.13 -0.08 -0.02 0.07 -0.10 0.01 -0.12 0.02 15 1 -0.04 0.04 -0.03 -0.07 0.10 -0.25 -0.01 -0.27 0.04 16 6 -0.04 -0.10 0.12 0.07 -0.14 0.13 0.19 0.09 -0.12 17 1 0.02 0.04 -0.03 0.16 0.20 -0.21 0.12 -0.23 0.20 18 1 0.01 0.28 -0.22 -0.06 0.28 -0.18 -0.09 -0.17 0.22 19 1 -0.05 -0.24 0.25 0.07 -0.25 0.29 0.21 0.22 -0.18 16 17 18 A A A Frequencies -- 566.1514 607.1768 627.7329 Red. masses -- 11.3665 7.3482 7.0851 Frc consts -- 2.1466 1.5961 1.6449 IR Inten -- 36.3786 11.3846 38.4765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.22 0.18 -0.22 0.33 0.10 0.32 -0.15 2 8 0.08 -0.17 -0.08 -0.02 -0.10 0.01 0.17 -0.11 0.12 3 7 0.21 -0.15 -0.03 -0.10 0.10 -0.14 -0.07 0.06 0.02 4 6 -0.41 0.26 0.44 0.14 0.04 0.25 0.07 0.06 0.11 5 6 -0.04 -0.33 0.06 0.10 0.01 -0.11 -0.07 0.11 -0.08 6 8 -0.11 0.13 -0.14 -0.09 0.05 0.02 -0.02 -0.08 -0.04 7 6 0.14 -0.08 -0.19 -0.14 0.00 -0.22 -0.16 0.01 -0.17 8 16 0.01 0.11 -0.01 0.02 0.02 0.02 -0.01 -0.07 0.03 9 6 0.06 -0.02 0.08 0.12 0.05 -0.16 -0.02 -0.15 0.01 10 6 -0.01 0.04 0.07 -0.06 -0.04 -0.15 -0.18 -0.11 -0.04 11 6 0.07 0.07 0.10 0.03 0.05 -0.04 0.06 -0.17 -0.07 12 6 -0.06 0.03 -0.01 -0.05 -0.08 0.02 -0.08 0.17 0.06 13 1 -0.06 0.16 0.07 -0.12 -0.18 0.05 -0.11 -0.01 -0.21 14 6 0.04 0.03 0.01 0.03 0.01 0.12 0.18 0.11 0.02 15 1 0.11 0.13 0.05 -0.16 -0.16 0.11 -0.05 -0.01 -0.24 16 6 -0.06 -0.03 0.01 -0.11 0.14 -0.02 0.00 -0.02 0.14 17 1 -0.08 0.10 -0.08 0.09 -0.29 0.24 0.08 0.39 -0.11 18 1 0.12 0.03 -0.11 0.04 -0.25 0.30 0.14 0.38 -0.12 19 1 -0.08 -0.05 -0.03 -0.12 0.07 0.01 -0.07 -0.10 -0.05 19 20 21 A A A Frequencies -- 635.8599 660.4575 708.9223 Red. masses -- 7.3766 9.7185 1.9330 Frc consts -- 1.7572 2.4977 0.5724 IR Inten -- 27.0926 107.5112 38.9791 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 -0.02 -0.21 -0.28 0.08 0.01 0.01 0.00 2 8 0.13 -0.10 0.10 0.29 -0.06 0.22 0.01 0.00 0.01 3 7 -0.06 0.08 0.01 -0.01 0.02 -0.16 -0.01 0.00 0.00 4 6 0.08 0.03 0.13 -0.12 -0.04 0.06 0.00 0.00 0.00 5 6 -0.06 0.11 -0.09 -0.31 0.24 -0.04 -0.01 0.00 0.00 6 8 -0.02 -0.07 -0.03 0.07 -0.23 -0.11 0.00 -0.01 -0.01 7 6 -0.12 0.01 -0.14 0.07 0.00 -0.02 0.00 0.00 0.00 8 16 0.00 -0.03 0.02 0.04 0.11 -0.03 0.00 0.00 0.00 9 6 0.04 0.03 0.11 -0.14 0.08 0.00 -0.01 -0.10 0.08 10 6 0.26 0.02 0.09 -0.02 0.13 0.07 0.01 0.07 -0.07 11 6 -0.15 0.14 0.19 -0.02 -0.03 -0.12 0.01 0.07 -0.06 12 6 0.15 -0.18 -0.23 -0.01 0.09 0.15 -0.01 -0.12 0.09 13 1 0.18 0.13 0.13 0.05 -0.08 0.11 0.03 0.39 -0.35 14 6 -0.30 -0.03 -0.13 0.02 -0.08 -0.04 -0.01 -0.11 0.10 15 1 -0.02 0.20 0.16 0.11 -0.18 0.05 0.04 0.39 -0.35 16 6 -0.05 -0.11 -0.06 0.16 0.00 -0.07 0.00 0.06 -0.05 17 1 0.02 -0.10 -0.33 -0.19 -0.10 0.28 0.02 0.08 -0.08 18 1 -0.21 -0.02 -0.27 -0.10 -0.18 0.21 0.01 0.08 -0.07 19 1 0.09 0.13 0.22 0.12 -0.14 -0.05 0.04 0.44 -0.38 22 23 24 A A A Frequencies -- 736.6542 769.8769 791.1427 Red. masses -- 8.9052 8.1486 1.8264 Frc consts -- 2.8472 2.8456 0.6735 IR Inten -- 6.6733 4.0861 42.6602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.10 0.10 -0.03 -0.01 0.03 0.07 -0.05 2 8 -0.15 -0.08 0.04 -0.01 0.00 -0.17 0.00 0.00 -0.01 3 7 0.09 -0.07 -0.06 0.02 -0.03 -0.06 0.00 -0.01 0.01 4 6 0.03 0.06 0.15 0.35 -0.16 0.12 0.03 0.01 0.01 5 6 0.46 0.15 -0.33 -0.20 -0.21 0.28 -0.01 -0.02 0.02 6 8 -0.12 0.01 0.14 0.07 0.15 0.00 0.00 0.01 0.00 7 6 0.04 -0.03 -0.01 -0.20 0.02 -0.12 -0.02 0.01 -0.01 8 16 -0.01 -0.03 0.01 0.04 0.05 0.00 0.00 -0.01 0.00 9 6 -0.16 0.05 0.05 -0.09 0.07 -0.01 -0.02 -0.13 0.12 10 6 -0.01 0.13 0.15 -0.01 0.07 0.13 0.00 0.07 -0.04 11 6 -0.11 -0.09 -0.09 -0.12 -0.10 -0.08 -0.01 0.05 -0.07 12 6 -0.01 0.14 0.17 -0.01 0.12 0.14 0.00 0.02 0.01 13 1 0.10 0.11 0.01 0.08 0.11 -0.02 0.00 -0.09 0.08 14 6 -0.11 -0.10 -0.11 -0.14 -0.08 -0.10 -0.02 0.00 -0.02 15 1 0.07 -0.02 -0.13 -0.01 -0.03 -0.13 -0.01 -0.10 0.07 16 6 0.19 -0.07 -0.04 0.15 -0.08 0.00 0.02 0.08 -0.08 17 1 -0.28 0.21 0.05 -0.22 0.30 -0.06 -0.07 -0.40 0.39 18 1 -0.27 0.13 -0.04 -0.28 0.23 -0.13 -0.08 -0.42 0.39 19 1 0.18 0.00 -0.14 0.16 0.10 -0.16 -0.02 -0.37 0.32 25 26 27 A A A Frequencies -- 872.7227 912.6096 967.3900 Red. masses -- 1.2501 9.7930 1.3831 Frc consts -- 0.5610 4.8055 0.7626 IR Inten -- 0.2211 62.7972 0.3215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.43 0.02 0.24 0.01 -0.02 0.02 2 8 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.01 -0.02 -0.09 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.19 0.39 -0.27 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 -0.08 -0.09 0.08 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 -0.04 -0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.12 0.09 0.02 0.00 0.00 0.00 8 16 0.00 0.00 0.00 -0.07 -0.16 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.11 0.01 -0.05 0.01 0.04 -0.04 10 6 0.01 0.06 -0.05 -0.01 0.06 0.05 -0.01 -0.07 0.07 11 6 -0.01 -0.06 0.05 -0.08 -0.04 -0.07 -0.01 -0.07 0.07 12 6 0.00 0.05 -0.04 -0.03 0.11 0.13 0.00 0.01 -0.01 13 1 -0.03 -0.38 0.33 -0.03 0.00 0.14 0.03 0.44 -0.38 14 6 -0.01 -0.05 0.05 -0.19 -0.07 -0.09 0.00 0.01 -0.02 15 1 0.04 0.38 -0.35 -0.11 -0.13 -0.01 0.04 0.42 -0.38 16 6 0.00 0.00 0.00 0.07 -0.04 0.01 0.01 0.07 -0.06 17 1 -0.04 -0.36 0.33 -0.19 0.17 0.05 -0.01 -0.06 0.06 18 1 0.03 0.35 -0.31 -0.33 0.10 -0.03 -0.02 -0.09 0.08 19 1 0.00 -0.02 0.01 0.10 0.12 -0.07 -0.03 -0.39 0.36 28 29 30 A A A Frequencies -- 1014.5269 1025.2248 1038.6494 Red. masses -- 1.3784 6.1472 1.3305 Frc consts -- 0.8359 3.8069 0.8457 IR Inten -- 0.1570 4.6441 0.0866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 10 6 0.01 0.07 -0.06 0.30 0.15 0.21 0.00 0.02 -0.03 11 6 -0.01 -0.07 0.06 0.04 -0.26 -0.30 0.00 0.03 -0.01 12 6 -0.01 -0.07 0.06 0.00 -0.05 -0.05 -0.01 -0.07 0.06 13 1 -0.02 -0.36 0.31 0.28 0.23 0.23 -0.02 -0.18 0.15 14 6 0.01 0.07 -0.07 0.05 0.02 0.05 -0.01 -0.06 0.06 15 1 0.04 0.34 -0.31 -0.02 -0.31 -0.29 -0.02 -0.14 0.14 16 6 -0.01 0.00 0.00 -0.34 0.12 0.08 0.01 0.08 -0.08 17 1 0.03 0.37 -0.33 -0.04 -0.03 -0.05 0.03 0.38 -0.34 18 1 -0.04 -0.40 0.35 0.02 0.10 0.01 0.04 0.35 -0.31 19 1 -0.01 0.02 -0.02 -0.36 0.06 0.13 -0.04 -0.47 0.41 31 32 33 A A A Frequencies -- 1059.7020 1104.9760 1124.0627 Red. masses -- 2.3190 5.1480 1.6271 Frc consts -- 1.5343 3.7034 1.2113 IR Inten -- 3.3114 39.5022 12.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.17 -0.14 -0.06 -0.03 -0.03 -0.02 2 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 3 7 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 4 6 -0.02 -0.04 0.01 0.24 0.30 0.02 0.04 0.05 0.00 5 6 0.01 0.01 -0.01 -0.04 -0.04 0.03 -0.01 -0.01 0.00 6 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.00 0.07 0.20 -0.03 0.01 0.03 -0.01 8 16 0.01 0.02 0.00 -0.05 -0.12 0.03 -0.01 -0.02 0.00 9 6 0.04 -0.01 0.00 -0.20 0.05 0.01 -0.03 0.04 0.04 10 6 0.03 -0.05 -0.05 0.05 -0.03 -0.02 -0.11 0.00 -0.01 11 6 0.07 0.02 0.02 -0.02 0.06 0.07 0.08 -0.05 -0.04 12 6 0.04 0.12 0.14 0.02 0.00 0.00 0.04 -0.06 -0.06 13 1 0.23 -0.23 -0.24 0.37 -0.27 -0.36 -0.34 0.18 0.18 14 6 -0.10 -0.11 -0.13 0.11 0.01 0.02 -0.05 -0.01 -0.02 15 1 0.42 0.02 0.09 0.10 0.10 0.08 0.55 -0.03 0.03 16 6 -0.14 0.05 0.04 -0.06 -0.01 -0.02 0.02 0.05 0.06 17 1 0.43 0.15 0.22 0.10 -0.01 0.03 0.31 -0.05 -0.03 18 1 0.13 -0.32 -0.36 0.34 -0.20 -0.17 -0.20 0.11 0.10 19 1 -0.15 0.06 0.07 -0.16 -0.17 -0.21 0.19 0.33 0.39 34 35 36 A A A Frequencies -- 1195.4880 1212.3684 1219.2145 Red. masses -- 1.1409 1.2218 10.0862 Frc consts -- 0.9607 1.0581 8.8336 IR Inten -- 0.5014 26.0177 3.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 -0.02 -0.08 -0.07 -0.10 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.44 0.28 3 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.01 0.07 4 6 0.00 0.00 0.00 0.03 0.02 0.01 0.21 -0.02 0.13 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.12 -0.27 -0.06 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.14 -0.32 7 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 0.01 8 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.06 -0.02 -0.02 0.16 -0.04 -0.03 10 6 0.00 -0.01 -0.01 -0.03 0.03 0.03 0.03 -0.02 -0.02 11 6 -0.01 0.00 -0.01 -0.04 -0.01 -0.01 0.04 -0.02 -0.01 12 6 -0.05 -0.01 -0.01 0.04 0.02 0.02 -0.06 0.03 0.03 13 1 0.10 -0.10 -0.10 -0.36 0.32 0.33 0.04 -0.01 -0.02 14 6 0.03 -0.03 -0.03 0.01 -0.03 -0.03 -0.06 0.00 -0.01 15 1 -0.16 -0.01 -0.03 -0.53 -0.03 -0.10 0.07 -0.03 -0.01 16 6 0.03 0.04 0.05 0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.48 -0.03 -0.08 0.40 0.04 0.08 -0.38 0.02 -0.02 18 1 0.29 -0.26 -0.26 0.25 -0.24 -0.24 -0.31 0.22 0.20 19 1 0.25 0.41 0.49 0.02 0.01 0.01 0.01 0.01 0.01 37 38 39 A A A Frequencies -- 1240.3564 1340.6295 1364.4328 Red. masses -- 4.0009 3.1828 1.6295 Frc consts -- 3.6266 3.3704 1.7873 IR Inten -- 106.0171 3.3739 4.8893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.06 -0.06 0.02 0.01 0.01 -0.01 0.00 0.00 2 8 0.00 -0.10 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 3 7 -0.04 0.06 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.04 0.07 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.05 0.03 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 16 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.31 -0.11 -0.08 -0.11 -0.18 -0.21 0.01 0.01 0.01 10 6 0.07 -0.03 -0.02 -0.05 0.07 0.08 -0.10 0.06 0.06 11 6 0.08 -0.01 -0.01 0.12 0.02 0.04 0.14 -0.01 0.01 12 6 -0.07 0.06 0.06 0.17 0.03 0.05 0.05 0.00 0.00 13 1 -0.05 0.09 0.09 -0.19 0.20 0.20 0.34 -0.32 -0.33 14 6 -0.11 -0.01 -0.02 -0.10 0.11 0.11 -0.04 0.02 0.02 15 1 0.03 -0.02 -0.03 0.37 0.04 0.08 -0.57 -0.04 -0.12 16 6 0.00 0.00 0.01 -0.05 -0.07 -0.08 -0.05 -0.07 -0.09 17 1 -0.60 0.04 -0.02 -0.53 0.00 -0.06 0.24 0.00 0.03 18 1 -0.45 0.28 0.27 0.33 -0.27 -0.26 -0.18 0.14 0.13 19 1 0.00 0.02 0.02 0.02 0.04 0.05 0.13 0.23 0.27 40 41 42 A A A Frequencies -- 1495.9701 1538.5471 1658.8803 Red. masses -- 2.2921 2.2374 5.8910 Frc consts -- 3.0223 3.1204 9.5514 IR Inten -- 12.4673 6.3481 3.2451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.01 0.01 -0.02 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.07 0.10 0.12 -0.13 0.04 0.03 0.13 0.18 0.22 10 6 -0.11 -0.01 -0.02 0.03 -0.08 -0.09 0.01 -0.14 -0.16 11 6 0.06 -0.07 -0.07 0.11 0.04 0.06 -0.20 -0.08 -0.11 12 6 0.14 -0.05 -0.04 0.14 0.03 0.05 0.17 0.10 0.14 13 1 0.04 -0.16 -0.18 -0.33 0.22 0.22 -0.27 0.09 0.07 14 6 -0.14 0.04 0.03 0.06 -0.10 -0.10 0.04 0.13 0.15 15 1 -0.18 -0.09 -0.12 -0.46 0.02 -0.03 0.30 -0.07 -0.04 16 6 0.05 0.08 0.10 -0.09 0.04 0.03 -0.15 -0.22 -0.26 17 1 -0.39 -0.09 -0.14 -0.47 0.01 -0.04 -0.25 0.10 0.09 18 1 0.17 -0.26 -0.27 -0.34 0.24 0.23 0.23 -0.01 0.02 19 1 -0.24 -0.39 -0.46 -0.12 0.03 0.02 0.16 0.30 0.36 43 44 45 A A A Frequencies -- 1672.9886 1759.1188 1783.9040 Red. masses -- 5.7056 12.3625 12.5181 Frc consts -- 9.4089 22.5396 23.4709 IR Inten -- 5.1420 1145.4813 30.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.03 0.14 -0.02 -0.03 -0.39 0.48 0.45 2 8 0.00 0.00 0.00 -0.02 0.10 0.04 0.00 0.00 0.00 3 7 -0.01 0.02 0.02 -0.02 -0.01 0.04 0.20 -0.38 -0.37 4 6 0.00 0.00 0.00 -0.20 -0.44 0.13 0.04 -0.07 0.05 5 6 -0.01 0.00 -0.01 -0.13 -0.15 -0.25 0.09 0.02 0.11 6 8 0.00 0.00 0.01 0.09 0.04 0.13 -0.06 -0.02 -0.07 7 6 0.00 0.00 0.00 0.24 0.69 -0.20 0.04 0.14 -0.05 8 16 0.00 0.00 0.00 -0.04 -0.09 0.02 -0.01 -0.02 0.01 9 6 -0.17 0.08 0.07 -0.02 0.01 0.00 0.04 -0.06 -0.06 10 6 0.24 -0.15 -0.14 -0.01 0.01 0.01 0.07 -0.02 -0.01 11 6 0.29 -0.05 -0.02 -0.01 0.00 0.00 0.05 0.00 0.01 12 6 -0.27 0.05 0.02 0.01 0.00 0.00 -0.07 0.00 -0.01 13 1 -0.20 0.25 0.26 0.00 0.02 0.00 0.01 0.04 0.05 14 6 -0.24 0.14 0.13 0.01 -0.01 -0.01 -0.04 0.02 0.02 15 1 -0.36 -0.09 -0.14 -0.01 0.00 0.00 -0.02 0.00 -0.01 16 6 0.12 -0.06 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 17 1 0.27 0.08 0.12 0.01 0.00 0.00 0.08 0.01 0.02 18 1 0.15 -0.23 -0.23 0.00 0.00 0.00 0.01 -0.03 -0.03 19 1 0.16 -0.03 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 46 47 48 A A A Frequencies -- 1889.1824 3198.0220 3205.7634 Red. masses -- 12.8668 1.0867 1.0894 Frc consts -- 27.0563 6.5479 6.5964 IR Inten -- 564.2180 0.0291 1.9850 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.06 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 -0.19 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.37 0.59 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.23 -0.12 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.10 0.28 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 16 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 -0.02 11 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.03 -0.04 12 6 0.01 0.00 0.00 0.01 -0.02 -0.03 0.00 0.03 0.03 13 1 -0.01 0.00 0.01 -0.22 -0.10 -0.14 0.40 0.19 0.26 14 6 0.00 0.00 0.00 0.03 0.01 0.02 0.03 0.01 0.02 15 1 -0.01 0.00 -0.01 -0.05 0.22 0.24 -0.09 0.40 0.43 16 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.01 0.00 0.00 17 1 -0.01 0.00 0.00 -0.07 0.28 0.31 0.07 -0.30 -0.33 18 1 0.00 0.00 0.00 -0.37 -0.18 -0.24 -0.32 -0.16 -0.21 19 1 0.00 0.00 0.00 0.59 -0.18 -0.14 -0.09 0.03 0.02 49 50 51 A A A Frequencies -- 3209.8757 3219.6991 3225.9067 Red. masses -- 1.0928 1.0965 1.0998 Frc consts -- 6.6338 6.6972 6.7430 IR Inten -- 2.6725 4.2703 9.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.02 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.01 11 6 -0.01 0.03 0.03 -0.01 0.03 0.03 -0.01 0.02 0.02 12 6 0.00 0.00 0.01 -0.01 0.03 0.03 0.01 -0.03 -0.04 13 1 0.49 0.23 0.32 -0.34 -0.16 -0.22 0.23 0.10 0.14 14 6 0.00 0.00 0.00 0.04 0.02 0.03 0.04 0.02 0.02 15 1 0.08 -0.35 -0.38 0.07 -0.30 -0.32 0.04 -0.17 -0.18 16 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.04 -0.01 -0.01 17 1 0.01 -0.05 -0.05 0.08 -0.35 -0.38 -0.09 0.38 0.42 18 1 -0.03 -0.01 -0.02 -0.45 -0.22 -0.29 -0.39 -0.19 -0.26 19 1 0.53 -0.17 -0.13 -0.04 0.02 0.01 -0.48 0.15 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 203.00410 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1900.135414560.174745493.39275 X 0.99999 -0.00285 -0.00211 Y 0.00292 0.99943 0.03367 Z 0.00201 -0.03368 0.99943 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04558 0.01899 0.01577 Rotational constants (GHZ): 0.94980 0.39576 0.32853 1 imaginary frequencies ignored. Zero-point vibrational energy 323322.6 (Joules/Mol) 77.27595 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.92 64.49 92.74 123.40 146.77 (Kelvin) 261.95 263.43 390.58 464.22 525.65 593.60 605.75 649.84 668.11 814.56 873.59 903.17 914.86 950.25 1019.98 1059.88 1107.68 1138.28 1255.65 1313.04 1391.86 1459.68 1475.07 1494.38 1524.67 1589.81 1617.27 1720.04 1744.33 1754.18 1784.59 1928.86 1963.11 2152.36 2213.62 2386.76 2407.05 2530.98 2566.64 2718.11 4601.23 4612.37 4618.29 4632.42 4641.35 Zero-point correction= 0.123147 (Hartree/Particle) Thermal correction to Energy= 0.135030 Thermal correction to Enthalpy= 0.135974 Thermal correction to Gibbs Free Energy= 0.082499 Sum of electronic and zero-point Energies= -987.079052 Sum of electronic and thermal Energies= -987.067168 Sum of electronic and thermal Enthalpies= -987.066224 Sum of electronic and thermal Free Energies= -987.119700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.733 42.543 112.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.829 Rotational 0.889 2.981 32.232 Vibrational 82.955 36.582 38.489 Vibration 1 0.594 1.984 5.841 Vibration 2 0.595 1.979 5.034 Vibration 3 0.597 1.971 4.316 Vibration 4 0.601 1.959 3.754 Vibration 5 0.604 1.948 3.416 Vibration 6 0.630 1.864 2.307 Vibration 7 0.631 1.863 2.297 Vibration 8 0.675 1.726 1.587 Vibration 9 0.708 1.630 1.297 Vibration 10 0.739 1.544 1.099 Vibration 11 0.776 1.443 0.918 Vibration 12 0.784 1.425 0.889 Vibration 13 0.810 1.357 0.791 Vibration 14 0.822 1.329 0.754 Vibration 15 0.922 1.104 0.512 Vibration 16 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.113048D-37 -37.946735 -87.375587 Total V=0 0.497580D+19 18.696863 43.051118 Vib (Bot) 0.402627D-52 -52.395098 -120.644171 Vib (Bot) 1 0.694102D+01 0.841423 1.937449 Vib (Bot) 2 0.461405D+01 0.664083 1.529107 Vib (Bot) 3 0.320183D+01 0.505398 1.163722 Vib (Bot) 4 0.239898D+01 0.380026 0.875043 Vib (Bot) 5 0.201107D+01 0.303426 0.698665 Vib (Bot) 6 0.110237D+01 0.042329 0.097466 Vib (Bot) 7 0.109582D+01 0.039739 0.091501 Vib (Bot) 8 0.711372D+00 -0.147903 -0.340559 Vib (Bot) 9 0.581695D+00 -0.235305 -0.541809 Vib (Bot) 10 0.499893D+00 -0.301123 -0.693361 Vib (Bot) 11 0.428003D+00 -0.368554 -0.848626 Vib (Bot) 12 0.416736D+00 -0.380139 -0.875303 Vib (Bot) 13 0.379169D+00 -0.421167 -0.969773 Vib (Bot) 14 0.364959D+00 -0.437756 -1.007970 Vib (Bot) 15 0.272878D+00 -0.564032 -1.298732 Vib (Bot) 16 0.244108D+00 -0.612418 -1.410146 Vib (V=0) 0.177215D+05 4.248501 9.782535 Vib (V=0) 1 0.745901D+01 0.872681 2.009422 Vib (V=0) 2 0.514107D+01 0.711053 1.637260 Vib (V=0) 3 0.374063D+01 0.572945 1.319255 Vib (V=0) 4 0.295053D+01 0.469900 1.081985 Vib (V=0) 5 0.257229D+01 0.410320 0.944797 Vib (V=0) 6 0.171047D+01 0.233115 0.536766 Vib (V=0) 7 0.170450D+01 0.231597 0.533271 Vib (V=0) 8 0.136951D+01 0.136566 0.314454 Vib (V=0) 9 0.126705D+01 0.102795 0.236693 Vib (V=0) 10 0.120703D+01 0.081718 0.188164 Vib (V=0) 11 0.115817D+01 0.063772 0.146840 Vib (V=0) 12 0.115090D+01 0.061037 0.140543 Vib (V=0) 13 0.112751D+01 0.052121 0.120012 Vib (V=0) 14 0.111903D+01 0.048841 0.112460 Vib (V=0) 15 0.106962D+01 0.029228 0.067300 Vib (V=0) 16 0.105641D+01 0.023831 0.054873 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.113687D+09 8.055712 18.548963 Rotational 0.246973D+07 6.392650 14.719620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000004 0.000000178 -0.000000566 2 8 -0.000000052 0.000000162 -0.000001157 3 7 -0.000000503 0.000000597 -0.000000652 4 6 -0.000000009 -0.000000188 -0.000000413 5 6 -0.000000283 -0.000000044 -0.000001640 6 8 0.000000272 -0.000000313 -0.000001102 7 6 0.000000418 0.000000338 0.000000396 8 16 -0.000000213 -0.000000443 -0.000000161 9 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File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 11:57:43 2012.