Gaussian 09 GINC-KIMIK2026 CBGUSER 000116016 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:20,19,18,17,16,12,11,10,15,9,14,8,13,7,6,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;;s8s9;s7;s9s11;s1;s6s13;s2s9;s13;s14;s16;s17s18;s15;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18538.inp" -scrdir="/scratch/" chk=000116016.chk nprocshared=4 mem=7GB #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 000116016 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 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 R32 R33 1 1 2 3 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 7 13 15 5 5 8 14 31 32 8 11 10 10 12 15 21 12 22 23 14 16 17 20 18 24 19 25 19 26 27 28 29 30 1.7913 1.785 1.2471 1.2528 1.2528 1.424 1.4138 1.0114 1.0112 1.3949 1.3948 1.3949 1.3949 1.3948 1.4543 1.0874 1.3949 1.0873 1.0855 1.3973 1.3971 1.3948 1.5249 1.3949 1.0874 1.3949 1.0871 1.3949 1.0861 1.086 1.093 1.093 1.0948 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 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 A51 A52 7 3 3 4 14 14 31 1 1 8 5 5 7 10 10 12 8 8 9 7 7 12 9 9 11 1 1 14 6 6 13 2 2 9 13 13 18 14 14 19 16 16 19 17 17 18 15 15 15 28 28 29 1 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 4 8 8 31 32 32 8 11 11 7 10 10 12 15 15 9 21 21 12 22 22 11 23 23 14 16 16 13 17 17 9 20 20 18 24 24 19 25 25 19 26 26 18 27 27 28 29 30 29 30 30 100.9818 122.359 118.8201 118.8209 119.675 120.2277 120.0971 122.2339 117.7677 119.9984 121.9249 118.0726 120.0025 120.0028 119.9848 120.0124 119.9936 121.0759 118.9304 120.002 121.5584 118.4376 120.0008 122.3919 117.6072 122.1117 118.2181 119.6702 121.4306 118.4047 120.1647 121.4557 118.2744 120.2699 120.1678 121.4542 118.3761 120.0002 120.8241 119.1757 119.9992 120.0159 119.9848 119.998 120.0139 119.9881 110.2407 110.2377 109.0686 111.2553 107.9763 107.9812 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 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 D68 D69 D70 13 13 7 7 3 3 4 4 31 31 32 32 1 1 11 11 1 1 8 8 5 5 7 7 12 12 15 15 10 10 15 15 10 10 12 12 7 7 22 22 1 1 16 16 1 1 14 14 6 6 13 13 2 2 2 9 9 9 13 13 24 24 14 14 25 25 16 16 26 26 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 8 8 8 8 14 14 14 14 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 8 11 14 16 7 10 7 10 13 17 13 17 5 10 5 10 12 22 12 22 9 21 9 21 8 21 8 21 11 23 11 23 2 20 2 20 9 23 9 23 6 17 6 17 18 24 18 24 19 25 19 25 28 29 30 28 29 30 19 26 19 26 18 27 18 27 17 27 17 27 119.9625 -59.9981 119.9948 -60.0053 -179.982 0.0084 -0.0144 179.976 -0.1572 179.7802 -179.985 -0.0476 0.0304 -179.9598 179.9902 0.0 179.9702 -0.5657 0.0087 179.4728 -179.9922 0.0088 -0.0017 179.9994 -0.0053 179.9936 -179.9666 0.0324 0.014 -179.878 179.9752 0.0833 -0.0615 179.9711 179.9773 0.0099 -0.0157 179.8814 -179.4964 0.4007 -0.0488 -179.9851 179.9513 0.015 179.9921 -0.5131 -0.008 179.4868 -179.956 0.0434 -0.0178 179.9816 -118.3835 118.4036 0.0079 61.585 -61.6279 179.9764 0.0039 179.8911 -179.5063 0.3809 0.0136 -179.9739 -179.9858 0.0267 -0.0066 179.9809 -179.8939 0.0936 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9588 LenP2D= 30609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.05D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00436 0.00843 0.01158 0.01469 0.01561 0.01649 0.01887 0.01915 0.01932 0.01969 0.02023 0.02099 0.02133 0.02139 0.02147 0.02153 0.02156 0.02157 0.02158 0.02158 0.02173 0.02295 0.02485 0.03293 0.03444 0.06998 0.07294 0.09562 0.15669 0.15950 0.15986 0.15997 0.16000 0.16000 0.16002 0.16008 0.16029 0.16035 0.16103 0.16364 0.21837 0.22131 0.22520 0.23041 0.23668 0.24118 0.24363 0.24617 0.24915 0.25000 0.25052 0.25110 0.25444 0.26050 0.26864 0.29858 0.31475 0.34313 0.34468 0.34485 0.35015 0.35119 0.35153 0.35265 0.35275 0.35287 0.35410 0.37362 0.38841 0.41136 0.41929 0.42210 0.42634 0.43152 0.44631 0.45630 0.45741 0.45816 0.46201 0.46313 0.46346 0.46468 0.46485 0.47087 0.48673 0.67877 0.75207 0.81317 0.84172 RFO step: Lambda=-3.40283452D-08. 1 2 0.00066804 0.00000020 0.00000021 0.00000015 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 R32 R33 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 A51 A52 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 D68 D69 D70 3.48277 3.50327 2.38993 2.43702 2.45076 2.79525 2.62278 1.92536 1.91970 2.70334 2.68331 2.66337 2.66630 2.68817 2.84443 2.06790 2.65154 2.06684 2.06873 2.70675 2.66924 2.70075 2.88042 2.66737 2.06990 2.65802 2.07253 2.67851 2.06723 2.07113 2.09041 2.09055 2.07891 1.76417 2.15601 2.07345 2.05372 2.09252 2.10569 2.07512 2.14278 2.10173 2.03861 2.12478 2.03362 2.12479 2.06275 2.07123 2.14921 2.10530 2.08736 2.09052 2.12206 2.06997 2.09113 2.11285 2.09965 2.07068 2.08995 2.07931 2.10943 2.11871 2.10932 2.05511 2.10080 2.11116 2.07123 2.10712 2.07367 2.10240 2.10851 2.07801 2.09664 2.07415 2.10089 2.10813 2.11188 2.07959 2.09168 1.93970 1.93938 1.90200 1.87558 1.90359 1.90295 -3.12922 0.02437 1.56644 -1.67612 3.13603 -0.00555 -0.00389 3.13771 0.11468 -3.03792 3.10425 -0.04835 0.01214 -3.12946 -3.14104 0.00054 3.13039 -0.00368 0.00009 -3.13398 3.14064 -0.00188 -0.00095 3.13973 0.00068 -3.13999 3.14128 0.00060 -0.00005 3.14050 -3.14060 -0.00005 0.00948 -3.13218 -3.13316 0.00837 -0.00034 -3.14091 3.13364 -0.00692 -0.09354 3.05873 -3.13239 0.01988 -3.05957 0.08267 -0.02010 3.12214 -3.13867 0.01052 -0.00770 3.14149 -2.10300 2.09246 -0.00478 1.03865 -1.04907 3.13688 0.00744 -3.14074 -3.13480 0.00020 -0.00452 -3.13740 3.12940 -0.00349 0.00480 3.13763 -3.13018 0.00265 -0.00002 -0.00002 0.00003 0.00002 -0.00004 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0.00006 -0.00001 0.00031 0.00024 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00008 0.00003 0.00007 -0.00002 0.00006 -0.00003 0.00005 0.00004 -0.00004 -0.00006 -0.00015 -0.00002 0.00000 0.00009 0.00011 -0.00012 -0.00016 -0.00023 -0.00027 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 0.00009 0.00003 0.00011 -0.00009 -0.00001 -0.00011 -0.00003 0.00003 -0.00003 -0.00005 -0.00010 0.00003 -0.00003 0.00000 0.00007 0.00001 0.00004 0.00005 -0.00001 -0.00003 -0.00010 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00001 0.00007 0.00007 -0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00009 -0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00013 -0.00012 -0.00001 0.00003 0.00001 0.00006 -0.00002 0.00007 -0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00005 -0.00010 0.00012 0.00024 -0.00005 -0.00005 0.00002 0.00002 -0.00017 0.00016 0.00059 0.00093 -0.00021 -0.00021 -0.00006 -0.00006 0.00018 0.00021 0.00003 0.00007 0.00007 -0.00009 0.00007 -0.00009 -0.00004 0.00012 -0.00004 0.00012 0.00001 0.00001 0.00001 0.00001 -0.00074 -0.00066 -0.00073 -0.00066 -0.00001 0.00000 -0.00005 -0.00004 0.00038 0.00005 0.00025 -0.00008 0.00005 -0.00010 0.00017 0.00003 -0.00035 -0.00024 -0.00002 0.00008 0.00041 0.00038 0.00038 0.00033 0.00030 0.00030 -0.00016 -0.00018 -0.00002 -0.00004 0.00002 -0.00002 -0.00008 -0.00013 0.00007 0.00011 0.00009 0.00013 -0.00008 -0.00009 0.00003 0.00001 -0.00010 0.00011 -0.00002 -0.00001 -0.00001 0.00009 -0.00006 -0.00001 0.00006 -0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00003 0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00016 0.00013 -0.00009 -0.00004 0.00004 0.00000 0.00009 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00008 0.00004 -0.00004 0.00002 0.00064 0.00048 -0.00031 -0.00021 -0.00058 -0.00058 -0.00041 -0.00041 -0.00011 0.00015 0.00090 0.00117 -0.00023 -0.00023 -0.00008 -0.00007 0.00022 0.00029 0.00006 0.00014 0.00005 -0.00003 0.00004 -0.00004 0.00000 0.00008 -0.00010 -0.00003 -0.00001 0.00001 0.00010 0.00012 -0.00085 -0.00082 -0.00096 -0.00093 -0.00002 -0.00004 -0.00010 -0.00012 0.00039 0.00013 0.00029 0.00003 -0.00005 -0.00011 0.00006 0.00000 -0.00032 -0.00027 -0.00007 -0.00002 0.00044 0.00035 0.00038 0.00040 0.00031 0.00034 -0.00012 -0.00020 -0.00005 -0.00013 0.00001 -0.00003 -0.00004 -0.00008 0.00008 0.00012 0.00016 0.00020 3.48269 3.50318 2.38996 2.43703 2.45066 2.79536 2.62276 1.92535 1.91969 2.70343 2.68325 2.66335 2.66635 2.68814 2.84443 2.06792 2.65158 2.06685 2.06875 2.70678 2.66925 2.70079 2.88046 2.66736 2.06992 2.65802 2.07253 2.67855 2.06724 2.07114 2.09041 2.09055 2.07895 1.76401 2.15614 2.07336 2.05369 2.09256 2.10569 2.07521 2.14278 2.10175 2.03859 2.12476 2.03364 2.12479 2.06273 2.07122 2.14923 2.10531 2.08735 2.09053 2.12209 2.06997 2.09111 2.11286 2.09967 2.07066 2.09001 2.07928 2.10941 2.11872 2.10930 2.05512 2.10080 2.11113 2.07125 2.10714 2.07366 2.10238 2.10849 2.07800 2.09667 2.07414 2.10090 2.10813 2.11189 2.07960 2.09166 1.93976 1.93937 1.90192 1.87562 1.90355 1.90297 -3.12858 0.02485 1.56613 -1.67633 3.13545 -0.00613 -0.00430 3.13730 0.11457 -3.03776 3.10515 -0.04719 0.01191 -3.12969 -3.14111 0.00047 3.13061 -0.00339 0.00016 -3.13384 3.14068 -0.00191 -0.00090 3.13969 0.00068 -3.13992 3.14117 0.00058 -0.00006 3.14051 -3.14050 0.00007 0.00863 -3.13300 -3.13412 0.00744 -0.00036 -3.14095 3.13354 -0.00704 -0.09315 3.05887 -3.13210 0.01991 -3.05961 0.08256 -0.02004 3.12214 -3.13900 0.01025 -0.00777 3.14147 -2.10257 2.09280 -0.00440 1.03905 -1.04876 3.13722 0.00733 -3.14093 -3.13486 0.00007 -0.00450 -3.13743 3.12936 -0.00357 0.00488 3.13775 -3.13001 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.002786 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.051607e-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 R32 R33 1 1 2 3 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 7 13 15 5 5 8 14 31 32 8 11 10 10 12 15 21 12 22 23 14 16 17 20 18 24 19 25 19 26 27 28 29 30 1.843 1.8539 1.2647 1.2896 1.2969 1.4792 1.3879 1.0189 1.0159 1.4305 1.4199 1.4094 1.4109 1.4225 1.5052 1.0943 1.4031 1.0937 1.0947 1.4324 1.4125 1.4292 1.5243 1.4115 1.0953 1.4066 1.0967 1.4174 1.0939 1.096 1.1062 1.1063 1.1001 -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 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 A51 A52 7 3 3 4 14 14 31 1 1 8 5 5 7 10 10 12 8 8 9 7 7 12 9 9 11 1 1 14 6 6 13 2 2 9 13 13 18 14 14 19 16 16 19 17 17 18 15 15 15 28 28 29 1 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 4 8 8 31 32 32 8 11 11 7 10 10 12 15 15 9 21 21 12 22 22 11 23 23 14 16 16 13 17 17 9 20 20 18 24 24 19 25 25 19 26 26 18 27 27 28 29 30 29 30 30 101.0796 123.5305 118.7998 117.6696 119.8925 120.6471 118.8958 122.7723 120.4204 116.8039 121.7409 116.5176 121.7415 118.1868 118.6727 123.1404 120.6249 119.5971 119.778 121.5853 118.6006 119.8127 121.0575 120.3012 118.6413 119.7453 119.1354 120.8612 121.3931 120.8551 117.7489 120.3671 120.9604 118.6725 120.7291 118.8125 120.4584 120.8086 119.0614 120.1285 118.8398 120.3722 120.787 121.0021 119.1518 119.8442 111.1368 111.1181 108.9764 107.4626 109.0674 109.031 -DE/DX = -0.0001|-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 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 D68 D69 13 13 7 7 3 3 4 4 31 31 32 32 1 1 11 11 1 1 8 8 5 5 7 7 12 12 15 15 10 10 15 15 10 10 12 12 7 7 22 22 1 1 16 16 1 1 14 14 6 6 13 13 2 2 2 9 9 9 13 13 24 24 14 14 25 25 16 16 26 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 8 8 8 8 14 14 14 14 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 8 11 14 16 7 10 7 10 13 17 13 17 5 10 5 10 12 22 12 22 9 21 9 21 8 21 8 21 11 23 11 23 2 20 2 20 9 23 9 23 6 17 6 17 18 24 18 24 19 25 19 25 28 29 30 28 29 30 19 26 19 26 18 27 18 27 17 27 17 -179.291 1.3961 89.7502 -96.0346 179.6814 -0.318 -0.2228 179.7778 6.5709 -174.0598 177.8602 -2.7705 0.6956 -179.305 -179.9682 0.0312 179.3582 -0.211 0.0054 -179.5637 179.9452 -0.1075 -0.0542 179.8931 0.0388 -179.9084 179.9818 0.0346 -0.0027 179.9375 -179.943 -0.0028 0.5432 -179.4605 -179.5168 0.4796 -0.0195 -179.9606 179.5445 -0.3966 -5.3593 175.2525 -179.4726 1.1392 -175.3003 4.7367 -1.1516 178.8854 -179.8328 0.6027 -0.4411 179.9943 -120.4932 119.889 -0.2738 59.5104 -60.1073 179.7299 0.4266 -179.9509 -179.611 0.0115 -0.2588 -179.7601 179.3011 -0.2001 0.2751 179.7729 -179.3458 -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|-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 0 0 276.22639999999984 AuxInfo=1/0/N:20,19,18,17,16,12,11,10,15,9,14,8,13,7,6,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;;s8s9;s7;s9s11;s1;s6s13;s2s9;s13;s14;s16;s17s18;s15;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780110 0.000000 4.370374 4.847642 0.000000 2.612342 6.281837 2.195176 0.000000 3.118485 5.064792 1.252765 1.252759 0.000000 3.098473 9.011727 7.444951 5.648182 6.194100 0.000000 1.791319 5.008997 3.585189 2.766926 2.464627 4.290428 0.000000 2.796433 4.199656 2.305914 2.305920 1.424028 5.621655 1.394891 0.000000 4.580228 2.358654 4.082496 4.719721 3.702043 6.656681 2.789738 2.416003 0.000000 4.087213 2.805982 2.687666 3.553479 2.417260 6.675010 2.416061 1.394902 1.394948 0.000000 2.735427 4.772746 4.721855 4.159822 3.733080 4.262040 1.394845 2.415962 2.415927 2.789782 0.000000 4.045661 3.607746 4.919602 4.961251 4.213221 5.578253 2.415975 2.789725 1.394804 2.416030 1.394856 0.000000 1.785034 7.432978 5.493592 3.858418 4.303944 2.451793 2.759243 3.846542 5.204177 4.952923 3.188449 4.461134 0.000000 2.791113 8.464829 6.850385 5.147144 5.637480 1.413773 3.847748 5.087676 6.167820 6.124022 3.917238 5.192656 1.397256 0.000000 6.034421 1.247113 4.982438 6.005660 4.884035 7.999351 4.244056 3.746617 1.454318 2.467526 3.746748 2.467746 6.588501 7.505421 0.000000 2.737959 7.223361 5.309864 3.978675 4.282450 3.720756 3.195292 3.924714 5.208361 4.884909 3.670835 4.683427 1.397063 2.415919 6.490180 0.000000 4.083063 9.215121 7.849711 6.243721 6.692705 2.412572 4.955137 6.125969 6.999580 7.053277 4.878542 6.001788 2.420038 1.394849 8.240947 2.789715 0.000000 4.046967 8.089732 6.548679 5.321741 5.599187 4.203127 4.467540 5.200690 6.170945 6.009032 4.683120 5.567201 2.419967 2.789717 7.328439 1.394917 2.415982 0.000000 4.578810 9.045187 7.719914 6.316490 6.676641 3.695204 5.208739 6.173295 7.001056 7.003726 5.205251 6.167484 2.794405 2.415994 8.161022 2.416014 1.394897 1.394867 0.000000 6.916270 2.383794 6.468149 7.303286 6.257351 8.397137 5.183021 4.999786 2.583859 3.860617 4.316914 2.922710 7.277372 7.981229 1.524946 7.241868 8.595226 7.913575 8.564014 0.000000 4.962489 2.485630 2.379261 3.893996 2.646389 7.691799 3.408664 2.166612 2.143832 1.087438 3.877083 3.394161 5.869346 7.103359 2.665664 5.676709 8.010859 6.778067 7.868746 4.184658 0.000000 2.874928 5.714249 5.702773 4.852688 4.631024 3.501364 2.171493 3.411574 3.390490 3.876789 1.087322 2.138307 2.993422 3.331896 4.604719 3.719228 4.253549 4.563443 4.791186 4.907062 4.963930 0.000000 4.862230 3.968157 5.987853 6.018887 5.298356 5.885813 3.382948 3.874578 2.178556 3.415219 2.127760 1.085535 5.077328 5.582777 2.725396 5.332165 6.259222 6.036902 6.466675 2.563805 4.309765 2.415702 0.000000 2.881697 6.621978 4.422183 3.343932 3.523686 4.618800 3.003002 3.343522 4.798573 4.264210 3.723026 4.567926 2.172477 3.411995 6.041915 1.087394 3.876773 2.137752 3.390214 6.966926 4.917687 4.072240 5.354864 0.000000 4.954311 10.097178 8.884596 7.232305 7.706843 2.642640 5.868128 7.102105 7.861135 8.007633 5.666738 6.767134 3.410239 2.163602 9.068643 3.876686 1.087051 3.395483 2.146113 9.300682 8.994933 4.903262 6.902585 4.963612 0.000000 4.892029 8.201124 6.747282 5.765565 5.949529 5.289143 5.116846 5.631818 6.505530 6.307742 5.358804 6.065334 3.403823 3.875773 7.544223 2.154298 3.400084 1.086057 2.153923 8.151183 6.957530 5.369435 6.536600 2.455061 4.289929 0.000000 5.664748 9.816064 8.674228 7.336946 7.675670 4.565144 6.239456 7.168270 7.858331 7.924401 6.155423 7.021548 3.880422 3.400241 8.934870 3.400098 2.154226 2.153925 1.086017 9.245554 8.763904 5.710559 7.229644 4.282426 2.468075 2.480460 0.000000 6.878962 3.089993 6.825030 7.483728 6.510125 8.098378 5.220665 5.205256 2.890126 4.200440 4.238476 2.917861 6.967718 7.585304 2.161808 6.835775 8.042205 7.339620 7.927526 1.093005 4.645024 4.699974 2.382847 6.642523 8.713002 7.528457 8.521651 0.000000 6.879123 3.090095 6.824767 7.483535 6.509847 8.176874 5.220625 5.205079 2.890387 4.200343 4.238717 2.918273 7.350546 7.943523 2.161792 7.518232 8.637521 8.248235 8.779288 1.093035 4.644824 4.697039 2.382252 7.347150 9.271143 8.613391 9.499973 1.804328 0.000000 7.944407 2.474177 7.086428 8.143604 7.032162 9.490850 6.186145 5.864322 3.476973 4.615283 5.390431 3.995927 8.322972 9.054421 2.148215 8.218014 9.638718 8.857788 9.547048 1.094776 4.722903 6.001618 3.650677 7.880557 10.346969 9.018224 10.191372 1.769686 1.769766 0.000000 2.658662 8.697315 6.989427 5.182104 5.741113 1.011442 3.908542 5.210830 6.352146 6.300013 3.992212 5.336113 2.661662 2.106572 7.719679 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4.866164 4.812654 4.249023 3.807122 3.808283 1.419944 2.427896 2.460041 2.813159 0.000000 4.158077 3.707876 4.992253 5.050393 4.278742 4.937806 2.464166 2.801136 1.422520 2.431136 1.403135 0.000000 1.853851 7.766309 6.225281 4.527929 4.944455 2.459480 2.854226 4.239744 5.379198 5.309400 2.978469 4.358281 0.000000 2.850138 8.267788 7.000254 5.370468 5.751772 1.387915 3.649234 4.999210 5.904766 5.964739 3.548882 4.804343 1.432350 0.000000 6.228327 1.264696 5.024700 6.128249 4.960983 7.185682 4.385409 3.814082 1.505210 2.508866 3.857439 2.574950 6.824760 7.278408 0.000000 2.825202 8.352408 7.038262 5.376222 5.782201 3.747055 3.694311 5.047633 5.983012 6.029507 3.616797 4.884792 1.412503 2.474355 7.362949 0.000000 4.165791 9.258077 8.377207 6.761842 7.127629 2.450197 4.892435 6.285720 6.893295 7.147533 4.514334 5.643055 2.449570 1.429173 8.174729 2.822919 0.000000 4.150891 9.329166 8.401267 6.760766 7.146103 4.256553 4.926082 6.320465 6.958526 7.197426 4.571592 5.713550 2.454602 2.868644 8.247555 1.411511 2.457893 0.000000 4.667682 9.735264 8.981801 7.343853 7.716948 3.734358 5.409133 6.839657 7.354992 7.679140 4.940723 6.040018 2.817122 2.465791 8.609547 2.435471 1.406566 1.417408 0.000000 7.110425 2.430271 6.511714 7.426285 6.334331 7.680311 5.312627 5.055891 2.605887 3.888512 4.420850 3.017795 7.352501 7.675535 1.524254 7.762409 8.347270 8.426979 8.691150 0.000000 5.050108 2.494585 2.360783 3.927124 2.636657 6.734807 3.464655 2.169634 2.172977 1.094287 3.907379 3.428349 6.318024 6.981522 2.702186 7.044245 8.201610 8.249127 8.754804 4.217176 0.000000 2.944673 5.832477 5.794080 4.928108 4.700273 3.375047 2.167799 3.421321 3.447444 3.906848 1.093726 2.165865 2.380535 2.825043 4.738417 2.884209 3.571568 3.628308 3.907682 5.047598 5.001078 0.000000 4.992706 4.068876 6.063207 6.121944 5.373466 5.359087 3.442074 3.895668 2.189387 3.430360 2.154008 1.094727 4.843459 5.136281 2.815445 5.221824 5.731179 5.812175 6.035593 2.658670 4.344689 2.471666 0.000000 2.920312 8.232109 6.752903 5.145135 5.549776 4.621309 3.721829 4.918580 5.955430 5.899839 3.807192 5.002014 2.164775 3.456718 7.317626 1.095344 3.918120 2.181652 3.435486 7.802644 6.849420 3.297253 5.421970 0.000000 5.031696 9.816975 9.087664 7.523391 7.869046 2.683867 5.682708 7.024331 7.515950 7.824239 5.252205 6.272544 3.444844 2.183598 8.727840 3.919618 1.096734 3.449810 2.174827 8.820275 8.862482 4.340159 6.278573 5.014805 0.000000 5.003126 9.929248 9.119353 7.514303 7.891217 5.350461 5.727169 7.072212 7.615518 7.897961 5.333282 6.379020 3.445795 3.962553 8.842547 2.179562 3.449990 1.093933 2.189298 8.948662 8.933186 4.417579 6.404497 2.519863 4.354164 0.000000 5.763277 10.605115 10.063231 8.439571 8.803192 4.611301 6.462231 7.891479 8.256618 8.673600 5.894431 6.897302 3.913093 3.451758 9.440780 3.431093 2.163684 2.180918 1.095995 9.390348 9.758241 4.826419 6.764731 4.347020 2.490966 2.522776 0.000000 7.054900 3.162369 6.882034 7.605106 6.590209 7.765916 5.331451 5.253709 2.902377 4.225931 4.318921 2.984827 7.139189 7.562102 2.182441 7.352212 8.127769 7.935866 8.296308 1.106198 4.683360 4.812664 2.443384 7.329133 8.670300 8.344846 8.948732 0.000000 7.067415 3.158988 6.890156 7.615982 6.599784 7.181603 5.338748 5.262134 2.906344 4.233468 4.323370 2.986660 7.141744 7.261739 2.182261 7.643556 7.853397 8.207105 8.293699 1.106271 4.691822 4.818417 2.439962 7.838788 8.209495 8.796750 8.942876 1.783807 0.000000 8.143550 2.532995 7.127190 8.269158 7.111298 8.723381 6.324399 5.930749 3.515098 4.657809 5.500857 4.098833 8.445548 8.762203 2.150384 8.849922 9.429317 9.509773 9.773719 1.100114 4.771984 6.147452 3.750101 8.859709 9.874660 10.005575 10.451157 1.796950 1.796603 0.000000 2.633794 7.612242 5.800593 4.299833 4.671725 1.018858 3.252863 4.199884 5.471851 5.211453 3.650664 4.770980 2.666179 2.091380 6.836888 4.068779 3.369158 4.847405 4.551952 7.515738 6.062363 3.506798 5.372903 4.768311 3.695712 5.926351 5.501114 7.688480 7.097287 8.532507 0.000000 4.114657 8.683474 7.480402 6.046904 6.369025 1.015859 4.658771 5.728772 6.536993 6.569063 4.611972 5.612864 3.380359 2.096592 7.781774 4.566990 2.662695 4.851889 4.060902 8.176927 7.476214 4.137204 5.920112 5.513225 2.462246 5.930989 4.763681 8.313909 7.564637 9.190722 1.752233 0.000000 0.4607910 0.1901645 0.1490578 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9499 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1272.11493983125 -1271.48092437818 0.634015453070 -1270.10715581036 1.373768567823 -1272.34085191628 -2.233696105921 -1272.27971282009 0.061139096192 -1272.52271247921 -0.242999659118 -1272.60939241080 -0.086679931596 -1272.62098529158 -0.011592880774 -1272.62380826255 -0.002822970967 -1272.62412879033 -0.000320527784 -1272.62417908441 -0.000050294076 -1272.62420179980 -0.000022715392 -1272.62421976808 -0.000017968284 -1272.62422351931 -0.000003751223 -1272.62433589897 -0.000112379667 -1272.62433448939 0.000001409585 -1272.62433609648 -0.000001607094 -1272.62433612063 -0.000000024152 -1272.62433631601 -0.000000195374 -1272.62433633239 -0.000000016385 -1272.62433633324 -0.000000000849 -1272.62433633332 -0.000000000080 -1272.62433633335 -0.000000000030 -1272.62433633 23 1.268863621407e+03 -6.206894286037e+03 2.055512913035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48164105e+00 2.81593603e+00 1.10145776e+00 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 16 8 8 8 7 7 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 0.017090896 -0.018785989 0.026377281 -0.020097512 -0.019601233 -0.012378012 -0.044517448 -0.020151129 -0.024516539 0.037673380 -0.030289735 0.010730289 -0.001862160 -0.001211773 0.000909822 -0.005545337 -0.001761086 -0.015949347 0.017836892 0.002213170 0.003000780 -0.015214977 0.020872699 0.004109229 0.003490235 0.000534105 0.001282670 -0.008289510 -0.004885014 -0.004078038 -0.004329505 0.013969531 0.000174529 0.017166791 0.007306478 0.007345149 -0.008682781 0.006119557 -0.011221152 0.012081661 0.004290723 0.047257100 -0.017729446 0.023609667 -0.000948151 -0.001993802 -0.001877861 -0.009380863 0.012593114 0.009410806 -0.013689059 -0.004435587 -0.001644792 -0.014936792 0.007707116 0.006289678 -0.000067924 -0.001780096 -0.005345907 -0.002074015 -0.002566556 -0.003248134 -0.001706575 0.006262266 -0.001745222 0.001301184 -0.003953925 0.004958646 0.000242171 -0.004565443 -0.004241817 0.001187893 0.003766671 0.002651986 0.004668460 -0.001224368 -0.000778757 -0.005828381 0.004233444 0.003590578 -0.003425154 0.006777335 0.006842998 0.000162128 0.004257432 0.005195148 0.006894429 -0.003671421 -0.001354779 -0.001709393 -0.002845103 -0.002142478 0.004530483 0.002367747 0.001209935 0.001735796 0.047257100 0.012376474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1272.66331598189 -1272.66334997497 -0.000033993078 -1272.66334984953 0.000000125440 -1272.66334996986 -0.000000120327 -1272.66334990943 0.000000060425 -1272.66335040412 -0.000000494694 -1272.66335041966 -0.000000015534 -1272.66335041987 -0.000000000215 -1272.66335041992 -0.000000000045 -1272.66335041990 0.000000000015 -1272.66335042 10 1.267447026216e+03 -6.133929408704e+03 2.019845089515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 0.74113 1.22719 0.98003 1.00504 1.09331 0.89607 1.78817 1.79607 1.80848 0.21222 0.21110 0.20914 0.57095 0.67152 0.82883 0.29552 0.48597 0.84066 1.13256 0.85913 0.97832 0.86898 1.13691 1.26972 0.95275 0.27940 0.38968 0.34486 1.13276 0.85881 0.99206 0.93033 0.96749 1.27908 1.03919 0.23307 0.40170 0.36149 1.13278 0.85880 0.99186 0.93731 0.98883 1.23095 1.06295 0.22798 0.38089 0.38185 1.15966 0.83046 0.89312 0.65246 0.94227 0.99996 0.96819 0.05645 0.18640 0.30417 1.15903 0.83138 0.81215 0.76005 1.11788 1.08889 0.94948 0.41765 0.35783 0.18059 1.17447 0.81386 0.74056 0.70835 0.86062 0.92007 0.77132 0.00561 0.17473 0.26067 1.17435 0.81387 0.75880 0.40239 0.94079 0.77787 0.86334 -0.33352 -0.04148 0.19534 1.17436 0.81390 0.75312 0.46885 0.90520 0.90907 0.79492 -0.17025 -0.20756 0.20775 1.17438 0.81389 0.75623 0.60340 0.94901 0.93402 0.72736 0.18240 0.16473 0.18551 1.17435 0.81398 0.75345 0.52445 0.95223 0.89566 0.77547 0.05516 -0.07723 0.21562 1.17441 0.81390 0.75436 0.59920 0.91632 0.94767 0.73879 0.04414 0.17881 0.22762 1.17433 0.81399 0.72621 0.63811 0.84778 0.83092 0.91756 0.19729 0.10744 0.17880 1.17444 0.81398 0.76839 0.31682 0.84859 0.86103 0.84446 -0.05099 -0.06487 -0.03102 1.17465 0.81384 0.79351 0.34055 0.86981 0.90806 0.67385 0.07212 0.06044 0.16842 1.17443 0.81405 0.75798 0.51575 0.83390 0.84675 0.91846 0.11538 0.14550 0.07966 1.17432 0.81413 0.74513 0.54286 0.84815 0.85489 0.92802 0.18860 0.18062 0.13461 1.17437 0.81422 0.74976 0.52062 0.84065 0.84606 0.93225 0.13419 0.11664 0.13943 1.17444 0.81414 0.75836 0.53003 0.83607 0.84679 0.91279 0.18474 0.17079 -0.03447 1.17419 0.81427 0.72584 0.72161 0.95144 0.86913 0.91942 0.26098 0.15083 0.19775 0.49859 0.17016 0.50910 0.21414 0.51545 0.23221 0.51368 0.23046 0.51409 0.26198 0.51467 0.25029 0.51548 0.25724 0.50431 0.25624 0.50437 0.25746 0.50521 0.22790 0.48715 0.18883 0.49463 0.19471 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 31 32 S O O O N N 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 0.338594 -0.212306 -0.195997 -0.194209 0.006862 -0.674935 -0.430247 0.448257 0.350641 -0.490908 -0.083154 -0.395211 -0.432436 0.519160 0.124744 -0.201851 -0.411343 -0.268179 -0.193672 -0.785476 0.331247 0.276763 0.252336 0.255858 0.223939 0.235036 0.227279 0.239457 0.238175 0.266893 0.324026 0.310659 0.00000 1.93061519e+00 2.80168529e+00 -4.48314404e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9071 7.1212 -0.0114 8.6482 -136.1017 -131.3530 -112.4638 -3.9106 10.1720 3.4257 -9.4622 -4.7135 14.1757 -3.9106 10.1720 3.4257 139.2008 120.4155 -13.2488 -0.0267 76.6591 -19.3402 32.6714 12.6318 -22.8720 -2.6456 -7063.9551 -2560.2989 -637.3290 49.0664 536.8076 -245.9398 233.7892 376.7248 164.9435 -1335.9676 -1070.7073 -508.8479 57.6347 149.0584 2.5592 0 -1272.6633504 6.383E-9 1.863E-5 -7.0349229,-3.5043764,10.5392992,-2.9074183,7.5626217,2.5469502 C01 [X(C14H12N2O3S1)] 1.9306152 2.8016853 -0.0044831 @ 0.000000011 0.000004024 0.000001270 -0.000025829 -0.000018517 -0.000004940 -0.000028535 0.000017140 0.000011290 -0.000016456 0.000039253 0.000004680 0.000056873 -0.000093429 -0.000016054 0.000014682 -0.000023989 0.000001189 0.000055587 0.000028185 -0.000027496 -0.000047870 0.000028442 0.000010720 0.000007129 0.000027970 -0.000003763 0.000022940 -0.000016844 0.000012642 0.000006189 -0.000032770 0.000013605 -0.000021995 -0.000003251 -0.000004076 -0.000028957 -0.000010644 0.000007189 -0.000013411 0.000018791 0.000014562 0.000020785 0.000003982 0.000007733 0.000001994 0.000010648 -0.000000737 0.000018083 0.000008683 -0.000008396 -0.000012470 -0.000006129 -0.000012569 0.000002112 0.000000434 0.000013924 0.000016238 0.000006653 0.000000013 -0.000006171 -0.000009049 0.000002479 0.000003233 -0.000000797 -0.000007895 0.000001414 0.000004834 -0.000002099 -0.000002884 -0.000002168 -0.000003895 -0.000002408 0.000002753 0.000002813 0.000004055 -0.000003416 -0.000002393 -0.000002162 0.000007637 -0.000004214 -0.000006869 0.000001141 0.000000434 0.000001309 -0.000004168 0.000001062 -0.000013100 -0.000005155 0.000000620 0.000003464 0.000004696 -0.000003106 -0.000006979 0.000015060 -0.000004593 276.22639999999984 AuxInfo=1/0/N:20,19,18,17,16,12,11,10,15,9,14,8,13,7,6,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;;s8s9;s7;s9s11;s1;s6s13;s2s9;s13;s14;s16;s17s18;s15;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000116016 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:20,19,18,17,16,12,11,10,15,9,14,8,13,7,6,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;;s8s9;s7;s9s11;s1;s6s13;s2s9;s13;s14;s16;s17s18;s15;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16333.inp" -scrdir="/scratch/" chk=000116016-Freq.chk nprocshared=4 mem=7GB #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 000116016 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 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| 0.000194 0.000047 0.041834 0.011918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.517090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.9739307443 232 540 232 75 75 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 32 32 32 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 0 0 276.22639999999984 AuxInfo=1/0/N:20,19,18,17,16,12,11,10,15,9,14,8,13,7,6,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;;s8s9;s7;s9s11;s1;s6s13;s2s9;s13;s14;s16;s17s18;s15;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.934049 0.000000 4.508522 4.820829 0.000000 2.676669 6.347706 2.278755 0.000000 3.219620 5.083953 1.289616 1.296886 0.000000 3.106997 8.078906 6.673271 5.161477 5.508278 0.000000 1.843006 5.121402 3.694145 2.834818 2.541818 3.735812 0.000000 2.880524 4.234612 2.385169 2.377294 1.479180 4.868658 1.430546 0.000000 4.723531 2.406207 4.143537 4.823044 3.770421 5.852012 2.880745 2.450138 0.000000 4.195132 2.825375 2.732860 3.626895 2.456813 5.803146 2.480776 1.409393 1.410944 0.000000 2.839554 4.866165 4.812655 4.249023 3.807122 3.808283 1.419944 2.427897 2.460041 2.813159 0.000000 4.158077 3.707876 4.992253 5.050392 4.278742 4.937806 2.464165 2.801136 1.422519 2.431135 1.403136 0.000000 1.853852 7.766310 6.225282 4.527929 4.944455 2.459480 2.854227 4.239745 5.379199 5.309400 2.978470 4.358281 0.000000 2.850138 8.267788 7.000254 5.370467 5.751772 1.387915 3.649234 4.999210 5.904766 5.964739 3.548882 4.804343 1.432351 0.000000 6.228327 1.264696 5.024701 6.128249 4.960983 7.185683 4.385409 3.814082 1.505210 2.508866 3.857440 2.574950 6.824761 7.278409 0.000000 2.825202 8.352408 7.038262 5.376222 5.782201 3.747055 3.694311 5.047632 5.983012 6.029507 3.616796 4.884792 1.412502 2.474355 7.362949 0.000000 4.165790 9.258077 8.377207 6.761841 7.127628 2.450196 4.892434 6.285719 6.893295 7.147532 4.514334 5.643055 2.449569 1.429173 8.174729 2.822919 0.000000 4.150892 9.329166 8.401268 6.760766 7.146103 4.256553 4.926083 6.320465 6.958527 7.197426 4.571592 5.713550 2.454602 2.868644 8.247556 1.411511 2.457892 0.000000 4.667683 9.735265 8.981801 7.343853 7.716949 3.734358 5.409133 6.839658 7.354992 7.679141 4.940723 6.040018 2.817122 2.465792 8.609547 2.435471 1.406566 1.417408 0.000000 7.110426 2.430271 6.511714 7.426286 6.334332 7.680311 5.312627 5.055892 2.605887 3.888512 4.420851 3.017795 7.352502 7.675536 1.524254 7.762410 8.347271 8.426980 8.691151 0.000000 5.050108 2.494585 2.360783 3.927124 2.636657 6.734807 3.464655 2.169634 2.172977 1.094287 3.907379 3.428348 6.318024 6.981521 2.702185 7.044245 8.201609 8.249127 8.754804 4.217176 0.000000 2.944673 5.832477 5.794080 4.928108 4.700274 3.375047 2.167799 3.421321 3.447444 3.906847 1.093726 2.165866 2.380535 2.825044 4.738418 2.884209 3.571568 3.628308 3.907683 5.047599 5.001078 0.000000 4.992706 4.068876 6.063207 6.121944 5.373466 5.359087 3.442074 3.895668 2.189387 3.430359 2.154008 1.094727 4.843460 5.136281 2.815445 5.221824 5.731179 5.812175 6.035594 2.658670 4.344688 2.471666 0.000000 2.920313 8.232110 6.752904 5.145135 5.549776 4.621309 3.721830 4.918580 5.955430 5.899840 3.807192 5.002015 2.164775 3.456718 7.317626 1.095344 3.918119 2.181652 3.435486 7.802644 6.849421 3.297253 5.421970 0.000000 5.031696 9.816974 9.087664 7.523391 7.869046 2.683867 5.682708 7.024330 7.515950 7.824238 5.252204 6.272544 3.444844 2.183598 8.727840 3.919617 1.096734 3.449809 2.174826 8.820275 8.862482 4.340159 6.278573 5.014805 0.000000 5.003126 9.929248 9.119353 7.514303 7.891217 5.350461 5.727169 7.072212 7.615518 7.897961 5.333282 6.379020 3.445795 3.962553 8.842547 2.179562 3.449990 1.093934 2.189299 8.948662 8.933186 4.417578 6.404497 2.519862 4.354165 0.000000 5.763277 10.605114 10.063231 8.439570 8.803191 4.611300 6.462231 7.891478 8.256617 8.673599 5.894430 6.897302 3.913093 3.451757 9.440780 3.431093 2.163684 2.180918 1.095995 9.390348 9.758241 4.826419 6.764731 4.347019 2.490966 2.522776 0.000000 7.054901 3.162368 6.882034 7.605106 6.590209 7.765916 5.331450 5.253710 2.902376 4.225930 4.318921 2.984827 7.139190 7.562102 2.182440 7.352212 8.127769 7.935866 8.296308 1.106198 4.683359 4.812665 2.443383 7.329134 8.670300 8.344846 8.948731 0.000000 7.067415 3.158987 6.890156 7.615982 6.599784 7.181603 5.338748 5.262135 2.906344 4.233468 4.323370 2.986660 7.141745 7.261739 2.182261 7.643556 7.853397 8.207105 8.293699 1.106272 4.691822 4.818417 2.439962 7.838788 8.209494 8.796750 8.942875 1.783807 0.000000 8.143550 2.532994 7.127189 8.269158 7.111299 8.723381 6.324399 5.930749 3.515097 4.657809 5.500857 4.098832 8.445548 8.762203 2.150383 8.849922 9.429317 9.509773 9.773719 1.100113 4.771983 6.147452 3.750100 8.859709 9.874659 10.005575 10.451156 1.796950 1.796603 0.000000 2.633794 7.612242 5.800593 4.299832 4.671724 1.018859 3.252862 4.199883 5.471851 5.211452 3.650664 4.770979 2.666180 2.091380 6.836888 4.068778 3.369158 4.847406 4.551952 7.515739 6.062362 3.506798 5.372903 4.768311 3.695712 5.926351 5.501114 7.688480 7.097287 8.532507 0.000000 4.114657 8.683474 7.480403 6.046904 6.369025 1.015860 4.658772 5.728772 6.536994 6.569064 4.611972 5.612865 3.380360 2.096592 7.781775 4.566990 2.662694 4.851889 4.060902 8.176928 7.476214 4.137205 5.920112 5.513226 2.462246 5.930989 4.763680 8.313910 7.564638 9.190722 1.752234 0.000000 C14H12N2O3S 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 0 0 276.22639999999984 AuxInfo=1/0/N:20,19,18,17,16,12,11,10,15,9,14,8,13,7,6,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;;s8s9;s7;s9s11;s1;s6s13;s2s9;s13;s14;s16;s17s18;s15;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4607910 0.1901645 0.1490578 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= 11026 NPrTT= 56400 LenC2= 9499 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1272.14105738911 -1271.40052898129 0.740528407827 -1270.20255803509 1.197970946197 -1272.41821981405 -2.215661778959 -1272.48465859054 -0.066438776495 -1272.47857061773 0.006087972813 -1272.63404435811 -0.155473740380 -1272.66037081869 -0.026326460580 -1272.66239210265 -0.002021283960 -1272.66324161900 -0.000849516347 -1272.66326327558 -0.000021656581 -1272.66327025858 -0.000006982999 -1272.66327341732 -0.000003158744 -1272.66334417164 -0.000070754317 -1272.66334161330 0.000002558337 -1272.66334484017 -0.000003226872 -1272.66334461367 0.000000226501 -1272.66334487500 -0.000000261330 -1272.66334496813 -0.000000093127 -1272.66334497197 -0.000000003842 -1272.66334497207 -0.000000000102 -1272.66334497214 -0.000000000066 -1272.66334497212 0.000000000017 -1272.66334497 23 1.267447073721e+03 -6.133929707618e+03 2.019845358181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604138. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 9.35D+02 1.57D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 1.23D+03 9.73D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 1.92D+00 1.11D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 1.86D-03 5.24D-03. 84 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 3.67D-07 5.19D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 2.96D-11 8.84D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 6.78D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.092 16.419 205.822 8.932 2.837 136.336 621.175 39.518 433.523 31.353 7.247 273.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.300S 2017-08-29T01:32:16.000+02:00 -88.12714 -18.80457 -18.80180 -18.76611 -14.21364 -14.02563 -10.00524 -9.98929 -9.98579 -9.97646 -9.94856 -9.94562 -9.94462 -9.94448 -9.94159 -9.92568 -9.92399 -9.92020 -9.91300 -9.91231 -7.72703 -5.75010 -5.74454 -5.73727 -1.11250 -0.96149 -0.95690 -0.86417 -0.83310 -0.78419 -0.75943 -0.75089 -0.71114 -0.68839 -0.68084 -0.66637 -0.63936 -0.59204 -0.57163 -0.56586 -0.55282 -0.51575 -0.49459 -0.48901 -0.47595 -0.47234 -0.46674 -0.45756 -0.44239 -0.43420 -0.41805 -0.41653 -0.41212 -0.40671 -0.40056 -0.38168 -0.37388 -0.36886 -0.36353 -0.35857 -0.34367 -0.33644 -0.33153 -0.32942 -0.30972 -0.29171 -0.28756 -0.27193 -0.26664 -0.25941 -0.24510 -0.23679 -0.22560 -0.21531 -0.19394 -0.14051 -0.11203 -0.06514 -0.06074 -0.03854 -0.02376 0.00201 0.00845 0.04998 0.06626 0.07515 0.08008 0.09025 0.09446 0.09980 0.10933 0.12024 0.12427 0.12672 0.13167 0.13796 0.14459 0.15736 0.15960 0.16476 0.17230 0.18771 0.19404 0.20101 0.20745 0.21348 0.23129 0.23199 0.23648 0.24151 0.24887 0.25529 0.26387 0.27405 0.28323 0.28908 0.29209 0.30277 0.30463 0.31864 0.32269 0.32713 0.32946 0.34122 0.34546 0.34922 0.35530 0.36626 0.36734 0.36815 0.37501 0.38001 0.39029 0.39454 0.40270 0.40478 0.41008 0.42146 0.42626 0.43063 0.43754 0.44774 0.45483 0.46580 0.47436 0.49311 0.50643 0.50777 0.51834 0.52659 0.55166 0.55458 0.57673 0.58045 0.58909 0.59862 0.59970 0.60660 0.62021 0.63479 0.64397 0.65955 0.67890 0.68196 0.70441 0.71075 0.71548 0.73845 0.74824 0.75237 0.75790 0.78833 0.79510 0.83471 0.84312 0.86031 0.88662 0.88851 0.90123 0.91249 0.91865 0.94970 0.96627 0.99263 1.00392 1.01971 1.03550 1.04486 1.04663 1.05662 1.08038 1.09834 1.10211 1.12877 1.16297 1.16829 1.18769 1.23376 1.26882 1.31197 1.32554 1.37364 1.40582 1.45963 1.47913 1.56095 1.64308 1.75390 5.13963 5.15340 5.30307 7.52424 22.25087 22.30819 22.48900 22.52560 22.53991 22.55921 22.58253 22.61028 22.63445 22.65010 22.65616 22.69306 22.75747 22.76433 31.34355 31.48443 41.44941 41.52625 41.55577 191.79353 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 31 32 S O O O N N 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 0.338602 -0.212328 -0.196009 -0.194233 0.006818 -0.674957 -0.430291 0.448566 0.350607 -0.490803 -0.083264 -0.395366 -0.432800 0.519291 0.124828 -0.201661 -0.411307 -0.268150 -0.193723 -0.785495 0.331199 0.276841 0.252417 0.255777 0.223920 0.235020 0.227310 0.239452 0.238180 0.266897 0.324016 0.310647 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 17 18 19 20 S O O O N N C C C C C C C C C C C C C C 0.338602 -0.212328 -0.196009 -0.194233 0.006818 -0.040295 -0.430291 0.448566 0.350607 -0.159604 0.193577 -0.142949 -0.432800 0.519291 0.124828 0.054116 -0.187387 -0.033130 0.033588 -0.040966 0.00000 -2.08393226e+00 -2.59933143e+00 6.90166031e-01 2.97091609e+02 1.64187655e+01 2.05822011e+02 8.93172363e+00 2.83728525e+00 1.36335734e+02 -4.7064 -0.0015 -0.0008 0.0024 2.4398 4.4027 20.6306 31.1497 48.0742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5226 31.1286 48.0725 53.4456 70.2175 87.1416 133.8861 144.8002 158.9355 162.9305 165.7575 247.0095 257.9115 277.9819 286.6925 319.4675 337.1068 385.1665 409.6181 433.8656 441.1159 450.1523 474.4849 488.7244 495.1847 511.4293 535.0712 546.4969 559.6121 599.3218 615.2374 656.0834 660.9315 698.0645 725.2883 734.5098 735.1676 759.0118 827.8059 842.5152 847.9280 853.1462 945.3301 961.1000 971.6911 976.9147 992.0186 998.9301 1015.7277 1029.2418 1037.1604 1042.1200 1081.8893 1095.3196 1138.0614 1168.6750 1172.7890 1200.3607 1231.0036 1268.0704 1278.5851 1324.6551 1352.3396 1363.2467 1372.7864 1382.7759 1415.5791 1441.6600 1446.1559 1461.0211 1462.3404 1483.0702 1543.8977 1569.4622 1587.9881 1607.3961 1615.6629 1633.8504 2983.9069 3067.5057 3122.5126 3127.4521 3140.4647 3147.3322 3147.9949 3165.3509 3170.3743 3172.6097 3533.7100 3684.5887 7.1518 4.8927 5.2801 5.3626 6.6439 6.9793 5.0162 1.1452 3.6657 10.3238 5.0769 6.0820 5.2530 6.8475 4.6913 7.3382 8.6673 5.9135 1.1303 3.6197 4.2583 4.1484 3.4058 3.8051 1.2298 5.6088 4.3430 5.8385 4.3696 3.2980 5.0506 7.2150 7.2868 4.4733 6.4799 4.1883 4.0287 1.4014 5.1714 7.1676 1.4103 1.4356 1.3645 1.9817 1.4069 1.3231 1.3575 3.1794 3.8439 1.8571 2.6330 2.0036 1.7533 4.7965 1.3419 1.4678 1.0711 10.4049 1.6825 1.6292 2.3245 1.9067 3.3431 7.2237 1.4045 7.1636 6.1392 2.5617 1.1185 2.3877 1.1042 3.0283 7.1729 6.3238 6.9780 2.6778 7.4533 1.6185 1.0379 1.0969 1.0869 1.0989 1.0886 1.0891 1.0930 1.0953 1.0919 1.1000 1.0464 1.1024 0.0018 0.0028 0.0072 0.0090 0.0193 0.0312 0.0530 0.0141 0.0546 0.1615 0.0822 0.2186 0.2059 0.3118 0.2272 0.4413 0.5803 0.5169 0.1117 0.4015 0.4882 0.4953 0.4518 0.5355 0.1777 0.8644 0.7326 1.0274 0.8062 0.6979 1.1264 1.8298 1.8754 1.2843 2.0084 1.3313 1.2829 0.4757 2.0879 2.9976 0.5974 0.6157 0.7185 1.0785 0.7827 0.7440 0.7871 1.8692 2.3366 1.1591 1.6688 1.2820 1.2091 3.3905 1.0240 1.1811 0.8680 8.8330 1.5022 1.5435 2.2389 1.9712 3.6022 7.9097 1.5595 8.0702 7.2483 3.1370 1.3782 3.0030 1.3913 3.9244 10.0735 9.1776 10.3675 4.0764 11.4631 2.5456 5.4448 6.0811 6.2435 6.3325 6.3255 6.3560 6.3818 6.4657 6.4660 6.5234 7.6983 8.8178 1.4371 0.4678 3.7423 0.0550 0.2888 0.1196 1.6478 0.0218 2.6923 4.2102 1.3897 1.0989 9.5968 0.4897 3.4694 4.4340 1.9194 1.1654 109.1547 0.5445 5.7683 16.5667 16.0794 6.5899 104.9575 37.5086 9.7088 0.0574 6.5593 11.2259 3.1060 6.6435 9.0758 0.1852 10.9433 5.5992 5.0273 95.0567 9.5468 3.4500 14.5964 10.9002 1.9752 38.9717 18.9263 0.3797 1.9385 6.2206 59.6267 0.0629 4.8493 11.0636 3.1075 16.8709 12.5080 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