Gaussian 09 GINC-KIMIK2133 CBGUSER 000069317 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.2797999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:30SSCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31201.inp" -scrdir="/scratch/" chk=000069317.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 5 4 6 4 17 18 19 20 7 9 8 10 11 21 12 22 13 23 14 24 15 25 16 26 15 27 16 28 29 30 1.815 1.7825 1.8179 1.7889 1.5221 1.0951 1.0958 1.0954 1.096 1.3949 1.3948 1.3917 1.3916 1.3949 1.087 1.3949 1.087 1.3948 1.0873 1.3947 1.087 1.3947 1.0861 1.3948 1.086 1.3949 1.0861 1.395 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 4 1 1 1 4 4 17 2 2 2 3 3 19 1 1 7 2 2 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 4 17 18 17 18 18 3 19 20 19 20 20 7 9 9 8 10 10 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 27 27 16 28 28 13 29 29 14 30 30 101.7253 101.362 110.1476 109.1239 108.3763 110.0731 110.724 108.3452 110.1667 108.2164 109.1519 111.3031 109.715 108.2321 120.014 119.9878 119.9982 119.7825 119.7569 120.4607 120.0048 121.3478 118.6448 119.7741 121.3751 118.8503 119.999 121.0503 118.9507 119.7691 121.2234 119.0075 119.994 120.0192 119.9866 119.9902 120.0124 119.9974 119.9986 120.0142 119.9872 120.0012 120.0181 119.9807 120.0055 120.0052 119.9893 120.0048 119.9983 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 5 3 3 6 6 6 4 4 1 1 1 17 17 17 18 18 18 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 17 18 7 9 3 19 20 8 10 2 19 20 2 19 20 2 19 20 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 11 29 11 29 12 30 12 30 -179.9963 -59.0548 58.7341 60.0016 -120.015 -150.005 88.1032 -29.4756 -59.9922 119.9747 -179.7119 -59.6681 60.0979 59.9167 179.9605 -60.2735 -59.8542 60.1896 179.9556 179.984 0.5823 0.0006 -179.4011 -179.9744 0.0233 0.009 -179.9932 179.9848 -0.2651 0.0181 179.7682 -179.9735 0.0032 -0.0068 179.9699 -0.0083 -179.8667 179.4095 -0.4489 -0.017 179.9352 -179.7734 0.1788 -0.0109 179.9908 179.9913 -0.007 -0.0056 179.9946 -179.9828 0.0174 0.0064 -179.9637 179.8648 -0.1052 0.0047 179.9958 -179.9475 0.0436 0.0032 179.9733 -179.9985 -0.0285 0.0067 -179.9845 -179.9936 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7238 LenP2D= 22562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00064 0.00270 0.00453 0.01249 0.01911 0.02075 0.02095 0.02117 0.02126 0.02155 0.02157 0.02158 0.02161 0.02162 0.02167 0.02176 0.02181 0.02197 0.02253 0.02291 0.02476 0.02566 0.04469 0.05233 0.05300 0.05545 0.09393 0.11011 0.13534 0.14021 0.15506 0.15817 0.15982 0.15995 0.16001 0.16001 0.16007 0.16043 0.16123 0.16401 0.17025 0.18680 0.20930 0.21958 0.22028 0.22042 0.22170 0.22562 0.23062 0.23701 0.24694 0.25010 0.25887 0.27292 0.29054 0.31049 0.34142 0.34191 0.34257 0.34543 0.34744 0.35157 0.35173 0.35252 0.35262 0.35272 0.35274 0.35282 0.35429 0.35710 0.38658 0.42222 0.42377 0.42557 0.43553 0.46037 0.46454 0.46504 0.46621 0.46772 0.47895 0.49430 0.51782 RFO step: Lambda=-5.53867735D-09. 1 2 0.00096385 0.00000048 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.61525 3.49622 3.58008 3.47351 2.89119 2.08267 2.08309 2.08496 2.08519 2.67307 2.67393 2.67489 2.68198 2.67380 2.06907 2.67313 2.06745 2.67258 2.06972 2.66608 2.07121 2.67270 2.07042 2.66906 2.07100 2.67364 2.07046 2.67514 2.07069 2.07061 2.06955 1.72381 1.78649 1.88548 1.88124 1.87947 1.95137 1.94995 1.91341 1.88196 1.89533 1.89219 1.93722 1.93827 1.91747 2.08879 2.09411 2.09993 2.16570 2.02689 2.09059 2.08963 2.08712 2.10643 2.08991 2.11586 2.07741 2.08984 2.08864 2.10464 2.09431 2.09500 2.09387 2.09709 2.08888 2.09722 2.10683 2.08002 2.09633 2.09700 2.08908 2.09708 2.10259 2.08261 2.09798 2.09284 2.09535 2.09498 2.08213 2.10077 2.10028 3.09736 -1.07441 0.98864 1.71670 -1.45342 -3.12158 1.06110 -1.02160 -0.02316 3.12012 -3.14077 -1.06682 1.07168 1.07525 -3.13398 -0.99548 -1.07660 0.99735 3.13585 3.11760 -0.02088 0.00463 -3.13385 -3.12272 0.00771 -0.00983 3.12059 -3.14032 0.00057 -0.00046 3.14042 3.13970 -0.00266 -0.00029 3.14054 0.00303 -3.13903 3.14147 -0.00059 0.00079 -3.14131 -3.14011 0.00098 0.00741 3.14153 -3.12291 0.01121 0.00073 3.14150 -3.14010 0.00067 -0.00543 3.14104 3.13663 -0.00008 -0.00035 3.14142 -3.14143 0.00034 0.00019 3.13691 -3.13390 0.00282 -0.00041 3.14100 -3.14117 0.00024 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00103 0.00100 0.00001 0.00000 0.00002 0.00007 0.00005 0.00008 0.00004 0.00008 0.00005 0.00002 0.00006 0.00007 0.00004 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00007 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00009 0.00005 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00014 0.00013 0.00016 0.00051 0.00047 0.00007 0.00004 0.00006 -0.00044 -0.00042 0.00002 0.00006 0.00006 0.00001 0.00005 0.00005 0.00000 0.00005 0.00005 -0.00007 0.00002 -0.00004 0.00005 0.00000 -0.00005 -0.00004 -0.00008 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00003 -0.00004 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00009 -0.00004 0.00014 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00008 -0.00006 0.00005 0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00006 -0.00008 0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00004 0.00003 0.00000 -0.00003 0.00006 -0.00003 -0.00005 0.00006 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 0.00010 0.00014 0.00154 0.00147 0.00008 0.00004 0.00008 -0.00036 -0.00037 0.00010 0.00010 0.00015 0.00006 0.00007 0.00011 0.00007 0.00008 0.00012 -0.00007 -0.00001 0.00000 0.00006 0.00000 -0.00007 -0.00006 -0.00014 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00007 0.00000 0.00000 -0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00001 0.00014 0.00008 0.00000 -0.00002 0.00001 -0.00001 -0.00007 -0.00005 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00002 3.61521 3.49618 3.58015 3.47351 2.89119 2.08267 2.08309 2.08496 2.08518 2.67307 2.67394 2.67491 2.68198 2.67381 2.06905 2.67313 2.06746 2.67258 2.06972 2.66609 2.07121 2.67269 2.07042 2.66907 2.07100 2.67366 2.07046 2.67514 2.07069 2.07061 2.06955 1.72395 1.78643 1.88540 1.88131 1.87950 1.95136 1.94996 1.91340 1.88198 1.89531 1.89212 1.93726 1.93830 1.91747 2.08876 2.09417 2.09990 2.16564 2.02695 2.09059 2.08965 2.08713 2.10640 2.08992 2.11585 2.07741 2.08985 2.08867 2.10460 2.09430 2.09501 2.09387 2.09708 2.08888 2.09723 2.10681 2.08004 2.09633 2.09701 2.08908 2.09708 2.10260 2.08261 2.09797 2.09283 2.09536 2.09498 2.08214 2.10077 2.10028 3.09747 -1.07431 0.98878 1.71824 -1.45195 -3.12150 1.06114 -1.02152 -0.02352 3.11975 -3.14068 -1.06672 1.07183 1.07531 -3.13392 -0.99537 -1.07653 0.99743 3.13598 3.11753 -0.02088 0.00462 -3.13379 -3.12271 0.00764 -0.00990 3.12045 -3.14034 0.00055 -0.00048 3.14041 3.13974 -0.00263 -0.00026 3.14056 0.00310 -3.13903 3.14147 -0.00066 0.00077 -3.14130 -3.14013 0.00097 0.00748 3.14154 -3.12277 0.01130 0.00072 3.14148 -3.14009 0.00066 -0.00550 3.14099 3.13663 -0.00006 -0.00031 3.14143 -3.14142 0.00033 0.00019 3.13689 -3.13384 0.00286 -0.00044 3.14100 -3.14118 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.003115 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 5 4 6 4 17 18 19 20 7 9 8 10 11 21 12 22 13 23 14 24 15 25 16 26 15 27 16 28 29 30 1.9131 1.8501 1.8945 1.8381 1.53 1.1021 1.1023 1.1033 1.1034 1.4145 1.415 1.4155 1.4192 1.4149 1.0949 1.4146 1.094 1.4143 1.0952 1.4108 1.096 1.4143 1.0956 1.4124 1.0959 1.4148 1.0956 1.4156 1.0958 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 4 1 1 1 4 4 17 2 2 2 3 3 19 1 1 7 2 2 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 4 17 18 17 18 18 3 19 20 19 20 20 7 9 9 8 10 10 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 27 27 16 28 28 13 29 29 14 30 30 98.7669 102.3585 108.0299 107.7869 107.6859 111.805 111.7242 109.6304 107.8285 108.5945 108.4143 110.9945 111.0549 109.863 119.6789 119.9836 120.3172 124.0853 116.1324 119.7822 119.7268 119.5833 120.6896 119.7432 121.23 119.0269 119.7393 119.6705 120.5871 119.9952 120.0349 119.9699 120.1542 119.6839 120.1619 120.7125 119.1764 120.1111 120.1492 119.6957 120.1538 120.4697 119.3246 120.2057 119.9109 120.0548 120.0338 119.2972 120.3655 120.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 3 3 6 6 6 4 4 1 1 1 17 17 17 18 18 18 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 17 18 7 9 3 19 20 8 10 2 19 20 2 19 20 2 19 20 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 11 29 11 29 12 30 12 177.4656 -61.5594 56.6449 98.3596 -83.2748 -178.8533 60.7967 -58.5334 -1.3267 178.7697 -179.9531 -61.1245 61.4027 61.6073 -179.564 -57.0368 -61.6847 57.1439 179.6711 178.6252 -1.1961 0.2651 -179.5562 -178.9185 0.4415 -0.5634 178.7966 -179.9269 0.0324 -0.0266 179.9327 179.8915 -0.1523 -0.0165 179.9397 0.1734 -179.8534 179.9928 -0.0341 0.0451 -179.9838 -179.9151 0.0561 0.4244 179.9965 -178.9297 0.6424 0.0418 179.9946 -179.9144 0.0384 -0.3112 179.9682 179.7158 -0.0048 -0.0201 179.9902 -179.991 0.0193 0.0111 179.7317 -179.559 0.1616 -0.0235 179.9663 -179.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2797999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:30SSCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.396124 0.000000 1.815015 2.743992 0.000000 2.741203 1.817915 1.522100 0.000000 1.782475 5.523121 2.790415 4.168215 0.000000 5.459869 1.788881 4.089162 2.790386 6.822310 0.000000 2.758655 5.789866 3.253880 4.691161 1.394852 7.060515 0.000000 5.820962 2.758606 4.739226 3.246223 7.383850 1.391653 7.826209 0.000000 2.758294 6.528125 3.857416 5.180380 1.394848 7.919175 2.415929 8.385917 0.000000 6.338528 2.758223 4.942229 3.852303 7.569468 1.391613 7.576599 2.415955 8.773160 0.000000 4.058924 6.975120 4.525803 6.008575 2.416081 8.326330 1.394930 9.153195 2.789804 8.785477 0.000000 6.958916 4.058888 5.999661 4.516765 8.567094 2.410514 8.963719 1.394945 9.610514 2.789854 10.308688 0.000000 4.058557 7.599100 4.977396 6.397798 2.415935 9.065872 2.789638 9.636100 1.394847 9.836056 2.415976 10.875748 0.000000 7.396993 4.058384 6.160979 4.969984 8.727275 2.410236 8.746301 2.789623 9.949921 1.394735 9.983292 2.416048 11.053005 0.000000 4.572164 7.795055 5.251213 6.750115 2.789688 9.246380 2.415830 9.979049 2.416007 9.841453 1.394713 11.190777 1.394938 11.067941 0.000000 7.670772 4.572073 6.613859 5.242264 9.176879 2.783192 9.379249 2.415842 10.329491 2.415976 10.686875 1.394767 11.529815 1.394977 11.691446 0.000000 2.407461 2.929915 1.095101 2.158756 2.948014 4.192545 2.907855 5.082344 4.191801 4.755380 4.135365 6.261817 5.120217 5.999155 5.097127 6.654973 0.000000 2.397737 2.939412 1.095819 2.167503 2.933864 4.559013 3.476779 5.220738 3.707215 5.480744 4.550269 6.564660 4.728680 6.773006 5.083347 7.238918 1.776363 0.000000 2.943945 2.397879 2.174454 1.095428 4.494374 3.217425 5.279702 3.249747 5.284626 4.476887 6.578745 4.529752 6.582648 5.477034 7.141889 5.498724 3.077393 2.525504 0.000000 2.924114 2.411118 2.154914 1.096040 4.470183 2.717851 4.889663 3.072450 5.601938 3.590468 6.263777 4.127328 6.834247 4.525883 7.115641 4.749265 2.492497 3.070291 1.775540 0.000000 2.917555 5.343802 3.072330 4.368138 2.169005 6.462563 1.086957 7.315136 3.409839 6.823529 2.140327 8.377167 3.876346 7.951149 3.391523 8.661974 2.422500 3.531866 5.132950 4.411671 0.000000 5.493338 2.913849 4.563519 3.059234 7.111666 2.166395 7.735004 1.086952 7.979005 3.408553 9.065013 2.142563 9.274050 3.876415 9.760198 3.393003 5.128141 4.942477 2.702499 3.074850 7.364111 0.000000 2.911702 6.686092 4.129327 5.256872 2.166196 8.040200 3.408270 8.343310 1.087319 9.023553 3.876991 9.567035 2.143863 10.165451 3.394204 10.410990 4.702547 3.919045 5.133274 5.723393 4.321244 7.807616 0.000000 6.431889 2.910513 4.929156 4.125390 7.447690 2.164839 7.272276 3.407643 8.687124 1.087025 8.384630 3.876762 9.637551 2.144133 9.502546 3.394298 4.528159 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2.465255 10.611910 4.296977 12.724865 0.000000 5.658222 8.761062 6.284150 7.794248 3.875747 10.240767 3.400101 11.015290 3.400130 10.792053 2.154003 12.232230 2.154036 12.031278 1.086059 12.701662 6.076473 6.063111 8.198253 8.171631 4.284750 10.810660 4.288043 10.395808 2.480673 12.913441 2.480609 12.573145 0.000000 8.624006 5.658153 7.647951 6.274560 10.154786 3.869272 10.346476 3.400096 11.316671 3.400149 11.658788 2.153995 12.527724 2.154170 12.683518 1.086080 7.675630 8.303191 6.496051 5.716491 9.602841 4.286768 11.386987 4.288377 11.967129 2.480761 13.438083 2.480726 13.695560 0.000000 1.4435269 0.1340357 0.1301682 -9.92576 -9.91003 -9.90981 -9.90968 -9.90945 -9.90926 -9.90903 -9.90875 -9.90839 -9.90793 -9.90715 -7.68200 -7.68075 -5.70542 -5.70419 -5.69991 -5.69864 -5.69044 -5.68913 -0.80147 -0.79881 -0.76328 -0.73169 -0.69636 -0.68852 -0.68742 -0.65811 -0.60952 -0.56202 -0.55655 -0.55252 -0.52972 -0.52550 -0.47573 -0.46639 -0.43425 -0.41885 -0.41676 -0.41387 -0.40776 -0.39530 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3.445168 5.706110 5.729761 4.942882 4.911989 9.049750 4.362864 8.636270 0.000000 5.007642 8.206799 5.716993 7.133289 3.438470 9.805433 2.176636 10.148729 3.926021 10.905763 1.095619 11.511121 3.443172 12.178269 2.181252 12.462685 5.244579 5.879572 7.716085 7.245202 2.516330 9.493957 5.021100 10.864074 0.000000 7.241456 5.050860 6.575699 5.054366 9.011057 3.436027 9.837831 2.171067 9.709122 3.918118 11.203290 1.095926 11.088885 3.436910 11.773477 2.179228 7.093192 7.105152 4.720890 4.700086 9.526803 2.479679 9.294594 5.014157 11.910829 0.000000 5.011916 7.888319 5.526370 6.923448 3.438606 9.515657 3.926234 9.913221 2.176200 10.582333 3.443054 11.283009 1.095643 11.869687 2.181635 12.197211 5.730232 4.935964 7.008112 7.592049 5.021079 9.297675 2.514395 10.507449 4.350554 11.719866 0.000000 9.133255 4.941139 7.633893 6.344494 10.487990 3.439731 11.224895 3.923371 11.013382 2.169192 12.382112 3.436876 12.187248 1.095760 12.828288 2.183001 7.815437 7.843067 6.430630 6.393262 11.018830 5.017244 10.643403 2.495014 13.038999 4.348158 12.710244 0.000000 5.772386 8.854957 6.375118 7.889742 3.922518 10.563703 3.444762 11.001036 3.444354 11.623938 2.180186 12.402759 2.180412 12.953114 1.095721 13.318589 6.172506 6.099578 8.260373 8.316904 4.354839 10.375758 4.353758 11.498798 2.513588 12.851918 2.513618 13.784974 0.000000 9.102195 5.768359 8.018864 6.523739 10.732069 3.933359 11.526660 3.449377 11.358669 3.446094 12.824141 2.181314 12.670907 2.183911 13.352926 1.095158 8.382708 8.405737 6.362875 6.329043 11.235971 4.340066 10.935575 4.349626 13.507457 2.515830 13.249219 2.520058 14.390071 0.000000 1.6137640 0.1233824 0.1196281 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7098 LenP2D= 22000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.14D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1336.79355080934 -1336.87921456640 -0.085663757057 -1337.06164672456 -0.182432158162 -1337.05800756576 0.003639158798 -1337.07067204805 -0.012664482291 -1337.07357611253 -0.002904064477 -1337.07359146980 -0.000015357270 -1337.07359797219 -0.000006502392 -1337.07371078326 -0.000112811064 -1337.07371087258 -0.000000089321 -1337.07371093349 -0.000000060914 -1337.07371121447 -0.000000280974 -1337.07371121815 -0.000000003685 -1337.07371121814 0.000000000010 -1337.07371121814 0.000000000002 -1337.07371121816 -0.000000000020 -1337.07371122 16 1.333114403343e+03 -5.439258625286e+03 1.623443410079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35962950e-02 -2.60238488e-01 1.76904623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006138950 0.030862902 0.029315615 -0.003885015 -0.018945412 -0.033736523 0.009708577 -0.013543915 -0.019321328 -0.010566400 0.014535103 0.018310606 0.000348084 -0.003483421 -0.004013376 -0.005284188 0.001722805 0.000256276 0.003485660 -0.012461117 0.002912896 0.002081813 0.015034884 0.002038859 -0.002774067 0.014466752 -0.001526373 -0.000178874 -0.015924393 -0.002379856 -0.001003641 -0.010310128 0.000300346 0.004420760 0.009136647 0.003901934 -0.009070102 0.004494770 -0.001443932 0.006824955 -0.008241340 0.001683094 -0.012871117 -0.005093247 -0.003337366 0.012270206 -0.000680625 0.006998058 0.001519318 -0.005593460 -0.000523648 -0.001230786 -0.000166834 -0.005956492 -0.002984902 0.006056441 0.001458485 0.002584507 -0.001080210 0.004453509 0.005882978 -0.001361206 0.002653203 -0.004090853 0.003862204 -0.003072031 0.003962810 0.004807262 -0.000321357 -0.005066257 -0.002999010 -0.002175128 -0.000403949 -0.006396805 0.000794070 0.002485376 0.005792290 0.001581072 -0.004534569 0.004175502 -0.001886884 0.002396913 -0.005806545 0.001186174 -0.005939195 -0.002749771 -0.001470520 0.005773009 -0.000110122 0.003320618 0.033736523 0.008840905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1337.08875357065 -1337.08932118441 -0.000567613756 -1337.08932346180 -0.000002277394 -1337.08932380728 -0.000000345483 -1337.08932176594 0.000002041347 -1337.08932202861 -0.000000262679 -1337.08932190905 0.000000119569 -1337.08932207091 -0.000000161865 -1337.08932207306 -0.000000002149 -1337.08932207313 -0.000000000066 -1337.08932207316 -0.000000000031 -1337.08932207314 0.000000000011 -1337.08932207 12 1.331977473900e+03 -5.385038421957e+03 1.596966717030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.090978 -88.083270 -9.942062 -9.941990 -9.940049 -9.936854 -9.918307 -9.917981 -9.917725 -9.917500 -9.917280 -9.910897 -9.910400 -9.910339 -9.910011 -9.905410 -7.692190 -7.684200 -5.715673 -5.710443 -5.707775 -5.703157 -5.701223 -5.692564 -0.790302 -0.785411 -0.751108 -0.717218 -0.690315 -0.685281 -0.678887 -0.649499 -0.607996 -0.560851 -0.555422 -0.545386 -0.528957 -0.524467 -0.469832 -0.462857 -0.432486 -0.417934 -0.410932 -0.408624 -0.406483 -0.390996 -0.384178 -0.383355 -0.373478 -0.353666 -0.345466 -0.340597 -0.329754 -0.326902 -0.313533 -0.310556 -0.300928 -0.286002 -0.282831 -0.253997 -0.236646 -0.232808 -0.229289 -0.198823 -0.185013 -0.056910 -0.048418 -0.041131 -0.035616 -0.014662 -0.001642 0.025380 0.058842 0.084310 0.089481 0.095656 0.105053 0.114882 0.117879 0.125449 0.128269 0.131747 0.139264 0.141404 0.148314 0.157004 0.157176 0.166466 0.181368 0.191752 0.208664 0.215577 0.217096 0.221949 0.243836 0.250009 0.257430 0.265743 0.268805 0.273095 0.275754 0.284699 0.290356 0.314535 0.323262 0.330511 0.332218 0.336408 0.346980 0.349974 0.352774 0.357387 0.358722 0.363193 0.368423 0.380483 0.385763 0.395619 0.403929 0.404887 0.405630 0.408190 0.411626 0.419707 0.426184 0.430792 0.436356 0.449444 0.449890 0.464041 0.472667 0.482082 0.496739 0.528085 0.549718 0.584554 0.587606 0.589069 0.596636 0.608084 0.610439 0.615899 0.618674 0.625751 0.654634 0.663574 0.683839 0.733045 0.743329 0.752354 0.763175 0.827182 0.835280 0.871759 0.900098 0.907629 0.909012 0.926389 0.931058 0.944432 0.960045 0.980165 1.003462 1.011751 1.016770 1.022852 1.082691 1.084589 1.105751 1.110368 1.133437 1.151839 1.183007 1.229089 1.287718 1.298316 1.301165 1.328427 1.471933 1.473333 5.128517 5.142436 5.158905 5.172835 5.258265 5.293419 7.435942 7.459825 22.276767 22.288733 22.495024 22.525332 22.541322 22.544868 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74105 1.22734 0.97791 1.00811 1.07167 0.88596 1.78809 1.80364 1.80334 0.21250 0.21057 0.21057 0.56744 0.76062 0.75737 0.29729 0.75913 0.74579 0.74105 1.22733 0.97806 1.00759 1.07752 0.87247 1.78860 1.80333 1.80321 0.21215 0.21041 0.21044 0.57730 0.75917 0.75748 0.31171 0.73897 0.73716 1.17435 0.81414 0.71402 0.79803 0.82817 0.90092 0.89906 0.06800 0.21957 0.21562 1.17432 0.81422 0.71793 0.77077 0.83801 0.90280 0.90154 0.07409 0.21103 0.21113 1.17446 0.81403 0.74322 0.60639 0.83006 0.84979 0.87886 0.05901 0.13810 0.08223 1.17446 0.81402 0.74704 0.63550 0.84324 0.86213 0.85701 -0.00137 0.10300 0.11329 1.17444 0.81407 0.75783 0.52644 0.88587 0.82548 0.88808 0.01279 0.14215 0.22140 1.17436 0.81412 0.75029 0.53136 0.93116 0.84774 0.84354 0.01093 0.12907 0.13898 1.17443 0.81407 0.75758 0.52134 0.88880 0.84627 0.86537 0.04205 0.22056 0.10332 1.17438 0.81414 0.75291 0.52745 0.90278 0.85914 0.85302 -0.04533 0.20348 0.20705 1.17443 0.81417 0.75777 0.51323 0.88669 0.84193 0.87199 0.06476 0.19973 0.08409 1.17442 0.81413 0.75522 0.53178 0.91058 0.84881 0.84168 -0.02043 0.19405 0.19769 1.17443 0.81416 0.75766 0.51414 0.88336 0.83345 0.88395 0.04158 0.13194 0.17685 1.17443 0.81417 0.75783 0.51249 0.92276 0.84154 0.83491 0.06693 0.13976 0.14746 1.17443 0.81418 0.75727 0.52908 0.90606 0.82813 0.86483 0.16102 0.12594 0.06764 1.17441 0.81420 0.75477 0.51901 0.93382 0.83967 0.83421 0.13509 0.11222 0.12264 0.50844 0.21619 0.50870 0.21868 0.50830 0.22016 0.50825 0.21918 0.51344 0.23051 0.51810 0.23779 0.51357 0.23317 0.51440 0.24463 0.51520 0.25323 0.51597 0.25743 0.51521 0.25341 0.51571 0.25589 0.51532 0.25262 0.51558 0.25432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.171617 0.186047 -0.631895 -0.615839 -0.176145 -0.148344 -0.248558 -0.171549 -0.233784 -0.249020 -0.208780 -0.247920 -0.211527 -0.212274 -0.228585 -0.240045 0.275373 0.272613 0.271544 0.272569 0.256049 0.244102 0.253265 0.240970 0.231566 0.226601 0.231381 0.228406 0.232056 0.230106 0.00000 -3.56366737e-01 -1.12164233e-01 -1.20638674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9058 -0.2851 -0.3066 0.9979 -89.2167 -110.0187 -108.4687 5.9844 5.3019 -0.8489 13.3513 -7.4507 -5.9006 5.9844 5.3019 -0.8489 -9.2435 4.0444 -12.4488 1.7006 -30.5404 -28.1408 -9.6327 0.4414 -4.4827 43.9219 -9454.3096 -538.9973 -590.1776 270.9358 247.0183 90.2733 -78.7910 128.0292 -86.7481 -1883.1406 -1853.1117 -164.8951 6.3472 28.5269 23.5566 0 -1337.0893221 3.492E-9 4.916E-6 9.9263849,-5.5394,-4.3869849,4.4492442,3.9418122,-0.6311604 C01 [X(C14H14S2)] -0.3563667 -0.1121642 -0.1206387 @ -0.000001204 -0.000004381 -0.000006649 0.000011597 -0.000008912 -0.000005746 -0.000000006 -0.000002114 0.000001165 -0.000018044 0.000016416 0.000016566 0.000009644 0.000006170 0.000010559 -0.000004061 -0.000007692 -0.000009164 0.000001762 -0.000003613 -0.000004777 0.000001029 0.000005319 0.000000877 -0.000000634 -0.000002682 -0.000002819 0.000000837 0.000002583 0.000002611 -0.000004950 -0.000002874 0.000005438 -0.000003495 0.000007188 0.000003767 -0.000000706 0.000000569 -0.000004731 0.000002662 0.000002808 0.000001099 0.000001512 -0.000008134 0.000002355 -0.000000352 -0.000001695 -0.000000527 0.000002870 -0.000002004 -0.000004586 -0.000003382 -0.000000758 0.000000936 0.000005155 -0.000000704 0.000000706 0.000003308 -0.000000800 -0.000003497 -0.000003719 0.000001306 -0.000001146 -0.000005119 0.000001944 0.000000234 0.000000453 -0.000000840 -0.000003026 0.000000948 0.000002505 -0.000000174 0.000001178 -0.000003405 -0.000000445 0.000000261 0.000002692 -0.000000170 0.000000086 -0.000002337 0.000000131 0.000001539 0.000002573 0.000002145 0.000000236 -0.000003165 -0.000001382 0.000000595 0.000004037 0.000000253 232.2797999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:30SSCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069317 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.2797999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:30SSCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26485.inp" -scrdir="/scratch/" chk=000069317-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000029 0.079939 0.031452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.619318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.0048943875 204 464 204 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2797999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:30SSCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.519430 0.000000 1.913106 2.775737 0.000000 2.795101 1.894496 1.529952 0.000000 1.850118 5.617219 2.856896 4.230441 0.000000 5.694008 1.838102 4.262828 2.908322 7.094662 0.000000 2.831151 6.376122 3.720004 5.092242 1.414527 7.883726 0.000000 5.657345 2.880710 4.633844 3.111867 7.289065 1.415492 8.117307 0.000000 2.835788 6.148666 3.556717 4.928613 1.414981 7.683752 2.454332 7.953634 0.000000 7.036137 2.773241 5.475356 4.241740 8.331733 1.419242 9.078398 2.452255 8.863144 0.000000 4.151708 7.483488 4.898540 6.353773 2.446991 9.093691 1.414917 9.424602 2.830413 10.225668 0.000000 6.972749 4.179891 6.042557 4.516300 8.655882 2.447720 9.475993 1.414560 9.321970 2.822221 10.802741 0.000000 4.154467 7.287222 4.773097 6.221097 2.446977 8.917912 2.830603 9.281812 1.414269 10.031633 2.449026 10.665825 0.000000 8.124572 4.105854 6.704821 5.352842 9.544191 2.450859 10.305174 2.827645 10.103060 1.410830 11.502576 2.440427 11.318684 0.000000 4.676699 7.887891 5.335666 6.838049 2.826798 9.559166 2.452102 9.947700 2.451912 10.661129 1.414331 11.343990 1.414832 11.968951 0.000000 8.105922 4.673521 6.953580 5.473445 9.696364 2.838200 10.491557 2.456966 10.316530 2.453553 11.772419 1.412407 11.614141 1.415622 12.287988 0.000000 2.482490 2.981916 1.102100 2.192720 3.004463 4.578463 3.462006 5.102879 3.875324 5.669299 4.573827 6.497202 4.889998 6.946983 5.184386 7.309919 0.000000 2.481214 2.981546 1.102321 2.191881 2.955582 4.591766 3.995886 5.112103 3.198931 5.690860 4.967253 6.511908 4.349846 6.971250 5.113935 7.331259 1.801668 0.000000 2.982914 2.477786 2.183486 1.103313 4.535850 3.074616 5.595425 2.982668 5.044530 4.434190 6.850946 4.302870 6.407876 5.405284 7.198711 5.360990 3.109099 2.531645 0.000000 2.986523 2.475354 2.184340 1.103436 4.570446 3.050960 5.229178 2.963332 5.501744 4.402821 6.573094 4.277318 6.789353 5.370288 7.251479 5.328277 2.533088 3.109246 1.806148 0.000000 2.945064 6.328116 3.822713 5.019522 2.174610 7.720173 1.094905 7.886765 3.442383 8.918194 2.186823 9.200260 3.925464 10.092330 3.448186 10.226836 3.409947 4.365757 5.632067 4.929001 0.000000 4.827822 3.069463 4.106900 2.599612 6.556484 2.192351 7.407756 1.094050 7.267650 3.452650 8.754547 2.167897 8.634667 3.921487 9.300109 3.438695 4.685436 4.685036 2.327236 2.325118 7.170297 0.000000 2.954346 5.926137 3.545126 4.728704 2.176242 7.363023 3.443169 7.592183 1.095248 8.535612 3.925528 8.923224 2.185430 9.732421 3.447682 9.913654 4.130367 2.996948 4.626640 5.433789 4.340716 6.916834 0.000000 7.361629 2.864612 5.636881 4.623999 8.463507 2.184660 9.160005 3.445996 8.925964 1.096040 10.208470 3.918256 9.995088 2.176388 10.592048 3.445167 5.706110 5.729761 4.942883 4.911989 9.049750 4.362864 8.636270 0.000000 5.007641 8.206799 5.716993 7.133289 3.438470 9.805433 2.176635 10.148729 3.926021 10.905762 1.095619 11.511121 3.443173 12.178268 2.181252 12.462684 5.244579 5.879572 7.716085 7.245202 2.516330 9.493957 5.021100 10.864074 0.000000 7.241455 5.050860 6.575699 5.054365 9.011058 3.436027 9.837831 2.171067 9.709122 3.918118 11.203290 1.095926 11.088885 3.436910 11.773477 2.179229 7.093193 7.105152 4.720890 4.700087 9.526802 2.479679 9.294594 5.014157 11.910828 0.000000 5.011916 7.888319 5.526370 6.923449 3.438606 9.515657 3.926234 9.913222 2.176200 10.582332 3.443054 11.283009 1.095642 11.869686 2.181636 12.197211 5.730232 4.935964 7.008112 7.592049 5.021080 9.297676 2.514395 10.507449 4.350555 11.719866 0.000000 9.133255 4.941140 7.633893 6.344494 10.487990 3.439731 11.224895 3.923371 11.013383 2.169193 12.382112 3.436876 12.187249 1.095761 12.828288 2.183001 7.815437 7.843068 6.430630 6.393262 11.018830 5.017244 10.643403 2.495015 13.038999 4.348158 12.710245 0.000000 5.772386 8.854957 6.375117 7.889743 3.922518 10.563703 3.444762 11.001036 3.444353 11.623938 2.180186 12.402759 2.180412 12.953114 1.095720 13.318589 6.172506 6.099577 8.260373 8.316903 4.354839 10.375758 4.353759 11.498798 2.513588 12.851917 2.513619 13.784974 0.000000 9.102195 5.768359 8.018864 6.523739 10.732069 3.933359 11.526661 3.449377 11.358669 3.446094 12.824141 2.181315 12.670907 2.183911 13.352927 1.095159 8.382708 8.405737 6.362875 6.329043 11.235971 4.340066 10.935575 4.349626 13.507457 2.515830 13.249220 2.520058 14.390071 0.000000 C14H14S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2797999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:30SSCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6137639 0.1233824 0.1196281 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7098 LenP2D= 22000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.14D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1336.81251395924 -1336.88154452445 -0.069030565212 -1337.07188939180 -0.190344867352 -1337.06440755886 0.007481832943 -1337.08514368509 -0.020736126228 -1337.08903037910 -0.003886694008 -1337.08907799786 -0.000047618759 -1337.08908827665 -0.000010278793 -1337.08929435753 -0.000206080882 -1337.08929396550 0.000000392030 -1337.08929461681 -0.000000651304 -1337.08929466554 -0.000000048733 -1337.08929467776 -0.000000012218 -1337.08929467794 -0.000000000184 -1337.08929467800 -0.000000000062 -1337.08929467801 -0.000000000004 -1337.08929468 16 1.331977532139e+03 -5.385038323422e+03 1.596966602217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 4.85D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 9.05D+01 2.04D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 5.34D-01 1.04D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 2.63D-04 1.56D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 6.56D-08 3.33D-05. 11 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 7.12D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 1.39D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.303 -19.450 147.441 -3.744 -1.428 118.270 460.039 -45.751 307.599 -9.844 -3.160 224.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018.800S Sat Jun 3 13:15:20 2017 -88.09098 -88.08326 -9.94206 -9.94200 -9.94005 -9.93685 -9.91831 -9.91799 -9.91773 -9.91750 -9.91728 -9.91090 -9.91040 -9.91034 -9.91001 -9.90541 -7.69220 -7.68419 -5.71568 -5.71045 -5.70777 -5.70315 -5.70123 -5.69256 -0.79029 -0.78541 -0.75111 -0.71722 -0.69032 -0.68529 -0.67889 -0.64950 -0.60800 -0.56085 -0.55543 -0.54539 -0.52896 -0.52447 -0.46982 -0.46285 -0.43249 -0.41793 -0.41094 -0.40862 -0.40648 -0.39100 -0.38419 -0.38336 -0.37348 -0.35367 -0.34547 -0.34061 -0.32975 -0.32691 -0.31354 -0.31056 -0.30093 -0.28600 -0.28283 -0.25400 -0.23665 -0.23281 -0.22929 -0.19882 -0.18502 -0.05691 -0.04843 -0.04113 -0.03561 -0.01466 -0.00164 0.02538 0.05885 0.08431 0.08948 0.09566 0.10505 0.11488 0.11788 0.12545 0.12826 0.13175 0.13927 0.14140 0.14831 0.15701 0.15717 0.16647 0.18137 0.19175 0.20868 0.21557 0.21708 0.22195 0.24384 0.25000 0.25742 0.26574 0.26879 0.27308 0.27569 0.28469 0.29032 0.31454 0.32326 0.33050 0.33222 0.33642 0.34698 0.34998 0.35276 0.35740 0.35872 0.36319 0.36843 0.38048 0.38573 0.39562 0.40395 0.40490 0.40563 0.40820 0.41163 0.41970 0.42619 0.43079 0.43636 0.44944 0.44989 0.46404 0.47268 0.48209 0.49672 0.52808 0.54972 0.58456 0.58761 0.58909 0.59666 0.60808 0.61042 0.61590 0.61866 0.62574 0.65462 0.66363 0.68386 0.73302 0.74334 0.75234 0.76316 0.82717 0.83528 0.87179 0.90010 0.90762 0.90898 0.92641 0.93106 0.94443 0.96006 0.98017 1.00347 1.01179 1.01679 1.02281 1.08270 1.08458 1.10575 1.11033 1.13344 1.15184 1.18301 1.22908 1.28773 1.29830 1.30117 1.32843 1.47194 1.47334 5.12853 5.14244 5.15891 5.17286 5.25829 5.29343 7.43596 7.45983 22.27677 22.28873 22.49503 22.52533 22.54132 22.54487 22.54951 22.62419 22.63627 22.63721 22.64813 22.67178 22.76113 22.77027 191.68062 191.71868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.171651 0.186056 -0.631883 -0.615850 -0.176155 -0.148318 -0.248580 -0.171563 -0.233830 -0.248979 -0.208754 -0.247935 -0.211535 -0.212284 -0.228548 -0.240045 0.275375 0.272617 0.271537 0.272562 0.256068 0.244072 0.253282 0.240952 0.231552 0.226615 0.231379 0.228409 0.232024 0.230110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S C C C C C C C C C C C C C C 0.171651 0.186056 -0.083891 -0.071751 -0.176155 -0.148318 0.007487 0.072509 0.019452 -0.008028 0.022798 -0.021320 0.019843 0.016125 0.003476 -0.009935 0.00000 3.51887866e-01 -1.73854447e-01 -8.39522806e-03 2.99303096e+02 -1.94503386e+01 1.47441493e+02 -3.74390256e+00 -1.42778789e+00 1.18270113e+02 -12.2587 -5.6865 0.0008 0.0013 0.0016 1.1176 8.5919 12.7898 16.7226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9052 10.1349 16.3350 32.6035 72.0276 81.9916 108.5730 174.5204 178.7992 203.0160 262.6084 277.1611 323.1205 402.0622 405.4097 412.4768 420.4300 468.3332 490.6998 610.5965 610.7430 651.4859 675.6698 678.0321 692.3329 697.1022 739.8236 741.6001 762.5719 791.6423 835.4455 851.6749 896.4354 927.5681 951.0551 966.4946 979.1403 983.2511 985.8432 987.3205 998.4935 1014.8439 1019.2882 1056.7854 1070.0055 1073.2406 1073.3663 1082.7147 1103.4490 1171.7640 1172.9405 1179.7506 1193.2814 1228.5105 1266.7799 1289.5828 1296.1084 1313.9409 1372.3635 1375.5772 1424.6500 1428.2291 1457.0840 1459.9128 1461.7036 1467.9362 1583.8672 1586.3322 1587.2580 1594.2397 3016.4326 3032.8960 3087.1566 3115.6011 3125.4310 3127.6505 3131.9498 3136.5734 3145.3879 3148.7586 3157.5832 3157.8332 3169.0494 3169.1509 5.0841 6.2744 3.8857 6.0760 6.3573 3.1120 2.2896 5.6167 4.7933 5.6589 5.3673 5.2661 5.5933 2.8432 2.8968 9.3020 10.1212 3.1864 3.5077 6.4698 6.4617 9.0762 7.0703 6.8630 2.1651 2.1753 2.8311 1.5577 2.0016 1.1149 1.2487 1.2409 1.3737 1.3778 1.3041 1.3764 1.3924 6.2648 6.3022 1.3089 1.3190 3.3198 3.2634 4.2101 1.5919 2.5310 2.4588 1.6181 1.0396 1.0545 1.0502 1.1123 1.1243 1.1614 1.1848 1.2539 1.3273 1.3322 9.7096 6.7962 2.0771 2.2100 1.8310 1.3357 1.1564 1.5575 6.0418 6.3083 6.0546 5.9317 1.0560 1.0558 1.1085 1.1103 1.0848 1.0848 1.0879 1.0883 1.0933 1.0929 1.0968 1.0949 1.1009 1.1015 0.0002 0.0004 0.0006 0.0038 0.0194 0.0123 0.0159 0.1008 0.0903 0.1374 0.2181 0.2383 0.3441 0.2708 0.2805 0.9324 1.0541 0.4118 0.4976 1.4212 1.4201 2.2697 1.9018 1.8589 0.6115 0.6228 0.9130 0.5048 0.6858 0.4116 0.5135 0.5303 0.6504 0.6984 0.6950 0.7575 0.7865 3.5685 3.6087 0.7518 0.7748 2.0145 1.9976 2.7702 1.0738 1.7176 1.6690 1.1176 0.7458 0.8530 0.8512 0.9121 0.9433 1.0327 1.1202 1.2286 1.3138 1.3551 10.7743 7.5768 2.4839 2.6561 2.2904 1.6773 1.4557 1.9774 8.9300 9.3529 8.9874 8.8825 5.6613 5.7221 6.2245 6.3502 6.2433 6.2523 6.2875 6.3080 6.3730 6.3842 6.4431 6.4330 6.5141 6.5181 0.1619 0.3559 0.0008 0.4149 0.2025 2.7601 1.3480 0.4808 0.3199 0.9448 0.9421 1.0120 2.8735 0.0081 0.0464 0.1127 4.2000 11.8812 19.8816 0.2686 0.4022 4.1802 34.0527 6.9202 34.1222 38.4326 27.3916 81.7724 44.3869 4.2246 0.7253 0.0635 1.3739 2.6386 0.1904 0.1338 0.0452 2.4038 6.4978 0.0634 0.0911 17.7957 29.4077 0.2583 8.7608 29.0070 6.6304 8.4525 0.6792 0.0072 0.4022 1.9908 0.0776 10.1302 0.2101 0.1394 0.8332 2.6720 0.8068 2.3706 9.4808 8.4588 36.7638 11.0919 40.8908 21.5595 6.8938 1.6382 12.7631 68.3380 5.9519 13.6699 1.8858 17.7475 3.5618 0.2867 1.6963 4.2397 19.6146 17.3991 25.1563 34.8458 28.5205 8.1389 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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