Gaussian 09 GINC-KIMIK2028 CBGUSER 000191477 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:13,14,15,16,8,9,18,12,17,7,11,10,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,11.3,12.3,13.2,15.1,16.1,18.1/rA:28S1OO1O1NN2CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s12;s13;s14;s6s15s16;s1s6;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4177.inp" -scrdir="/scratch/" chk=000191477.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000191477 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 18 9 10 10 11 7 11 24 17 18 8 10 19 9 20 21 22 23 12 13 14 15 25 16 26 17 27 17 28 1.5645 1.461 1.3864 1.1974 1.216 1.4675 1.4055 1.0151 1.401 1.1992 1.5406 1.5446 1.1311 1.5336 1.106 1.1058 1.1028 1.1021 1.4953 1.4024 1.4024 1.3942 1.0938 1.3937 1.0937 1.4089 1.0898 1.4087 1.0912 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 9 7 7 11 17 5 5 5 8 8 10 7 7 7 9 9 20 2 2 2 8 8 22 2 2 3 4 4 5 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 6 6 15 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 11 24 24 18 8 10 19 10 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 7 7 5 12 12 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 111.4703 120.3895 117.4861 122.0383 155.084 113.4306 110.0269 109.0923 104.6614 110.7433 108.7349 105.7094 111.908 110.8925 111.5734 111.67 105.2172 107.682 105.1896 104.8067 113.7594 114.0964 110.4587 119.2397 109.9704 130.7896 120.8034 124.9808 114.1988 118.6689 120.6727 120.6054 120.1464 119.8696 119.9821 120.1334 120.2227 119.6388 118.7844 120.3816 120.8319 118.8289 120.7843 120.3857 120.5181 117.9918 121.4899 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 A48 A49 1 1 18 18 6 6 27 27 -1 -2 188.9735 estimate D2E/DX2|estimate D2E/DX2 179.2658 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 10 10 10 9 9 11 11 11 24 24 24 7 7 24 24 18 18 5 5 5 10 10 10 19 19 19 5 5 8 8 19 19 7 7 7 20 20 20 21 21 21 4 4 5 5 11 11 14 14 11 11 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 7 7 7 7 7 7 11 11 11 11 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 22 23 3 7 8 10 19 8 10 19 4 12 4 12 15 16 9 20 21 9 20 21 9 20 21 2 3 2 3 2 3 2 22 23 2 22 23 2 22 23 13 14 13 14 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 6 16 6 16 6 15 6 15 3.8881 -117.7624 125.7252 -179.1202 0.6857 119.189 -123.9665 -4.7621 -64.1163 52.7282 171.9327 -6.259 175.1648 177.2002 -1.376 3.8521 -176.2718 126.835 5.18 -111.9704 6.8893 -114.7658 128.0838 -110.1178 128.2272 11.0768 -127.0823 52.694 -4.885 174.8913 113.4951 -66.7286 -6.7431 109.4123 -122.6185 115.1274 -128.7172 -0.748 -127.4325 -11.277 116.6922 -54.2198 123.1468 124.2876 -58.3459 178.6676 -0.8417 1.2992 -178.2101 -178.3457 0.8333 -1.0303 178.1487 -0.7053 179.8143 178.8034 -0.677 0.18 179.8105 -179.0038 0.6267 179.7283 -0.1434 -0.7937 179.3346 -179.4685 0.4064 0.8995 -179.2256 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-06 157 168 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 28 28 28 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= 44958 LenC2= 7239 LenP2D= 23686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00212 0.00313 0.00383 0.00674 0.00922 0.01418 0.01669 0.01896 0.01947 0.01985 0.02059 0.02088 0.02098 0.02109 0.02132 0.02309 0.02868 0.03458 0.04208 0.04353 0.04521 0.05144 0.05360 0.05433 0.06226 0.06601 0.07084 0.08384 0.11055 0.11456 0.13065 0.13454 0.14533 0.15067 0.15987 0.16020 0.16119 0.20401 0.20882 0.22059 0.22686 0.23078 0.24179 0.24533 0.25062 0.25333 0.26453 0.27295 0.28561 0.29024 0.29586 0.31098 0.33102 0.33142 0.33373 0.33441 0.34382 0.34491 0.34640 0.34817 0.36084 0.36698 0.37938 0.38177 0.41758 0.41834 0.44170 0.45122 0.45281 0.45624 0.47169 0.53530 0.55218 0.61287 0.92822 1.06399 1.07559 RFO step: Lambda=-1.85384808D-08. 1 2 0.00038477 0.00000018 0.00000109 0.00000016 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 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 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 3.07611 2.85265 2.64097 2.34923 2.40817 2.75527 2.62120 1.93655 2.60362 2.28208 2.92505 2.91440 2.10059 2.91893 2.08627 2.07784 2.08634 2.07764 2.84064 2.68206 2.68436 2.65284 2.06832 2.65737 2.07079 2.69132 2.06751 2.68956 2.06731 1.90203 2.09732 2.02546 2.12468 3.13371 2.05205 1.90563 1.91662 1.79499 1.89181 1.89481 1.77235 1.91297 1.96045 1.93775 1.97681 1.90078 1.83408 1.87144 1.85244 1.97070 2.00198 1.92231 2.15949 1.90465 2.21856 2.10855 2.13013 2.04450 2.04654 2.16083 2.07573 2.11187 2.05911 2.11219 2.10809 2.11305 2.06161 2.08883 2.11119 2.08316 2.09053 2.10928 2.08335 2.09748 2.09450 2.09119 3.14335 3.14158 0.32691 -1.77411 2.45466 -3.04929 0.06082 1.23083 -3.01788 -0.94224 -2.18980 -0.15532 1.92032 -0.05275 3.08771 -2.89913 0.24133 0.03897 -3.10938 2.68154 0.63106 -1.48438 0.58794 -1.46254 2.70521 -1.41624 2.81646 0.70103 -2.61234 0.49642 -0.42033 2.68843 1.58168 -1.59275 -0.56627 1.46783 -2.59362 1.46618 -2.78291 -0.56117 -2.67209 -0.63799 1.58375 0.23932 -2.88824 -2.90113 0.25450 3.13902 -0.00680 -0.01590 3.12146 3.14017 0.03109 0.01283 -3.09625 0.00617 -3.13589 -3.13106 0.01005 -0.00014 -3.13526 3.10988 -0.02524 -3.14156 0.00678 0.00050 -3.13435 3.13856 -0.00976 -0.00940 3.12546 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00007 -0.00002 0.00006 0.00006 0.00005 -0.00001 -0.00002 -0.00008 -0.00008 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00009 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00006 -0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00016 0.00001 0.00009 0.00009 -0.00009 0.00003 -0.00003 0.00002 -0.00001 0.00010 -0.00007 0.00004 -0.00008 0.00008 -0.00004 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00008 -0.00009 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00022 0.00025 0.00025 -0.00007 -0.00014 -0.00002 -0.00002 0.00010 -0.00022 -0.00022 -0.00010 -0.00030 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0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00001 0.00017 0.00019 0.00019 -0.00001 -0.00005 0.00016 0.00010 0.00026 -0.00025 -0.00032 -0.00016 -0.00034 -0.00024 0.00012 0.00022 0.00001 -0.00006 0.00012 0.00006 -0.00002 0.00017 0.00011 0.00002 0.00001 -0.00006 -0.00014 0.00001 -0.00004 -0.00008 -0.00012 -0.00002 -0.00007 -0.00019 -0.00022 -0.00015 -0.00016 -0.00019 -0.00012 -0.00008 -0.00011 -0.00004 -0.00025 -0.00040 -0.00035 -0.00050 -0.00010 -0.00011 0.00004 0.00003 0.00013 0.00013 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00005 0.00003 -0.00008 0.00003 -0.00007 0.00001 0.00007 0.00000 0.00007 0.00001 -0.00005 0.00012 0.00005 3.07613 2.85275 2.64085 2.34928 2.40815 2.75526 2.62121 1.93653 2.60360 2.28206 2.92509 2.91439 2.10056 2.91890 2.08626 2.07783 2.08634 2.07763 2.84059 2.68204 2.68432 2.65283 2.06831 2.65738 2.07078 2.69131 2.06750 2.68954 2.06730 1.90202 2.09710 2.02546 2.12478 3.13399 2.05199 1.90563 1.91657 1.79496 1.89181 1.89496 1.77228 1.91300 1.96043 1.93782 1.97673 1.90084 1.83404 1.87144 1.85240 1.97071 2.00203 1.92233 2.15955 1.90466 2.21849 2.10852 2.13015 2.04452 2.04653 2.16084 2.07573 2.11188 2.05909 2.11220 2.10808 2.11311 2.06155 2.08882 2.11119 2.08317 2.09053 2.10927 2.08336 2.09748 2.09450 2.09119 3.14322 3.14157 0.32709 -1.77392 2.45485 -3.04930 0.06076 1.23099 -3.01778 -0.94198 -2.19005 -0.15564 1.92017 -0.05309 3.08747 -2.89901 0.24154 0.03897 -3.10944 2.68166 0.63112 -1.48440 0.58811 -1.46243 2.70524 -1.41624 2.81641 0.70089 -2.61234 0.49638 -0.42041 2.68831 1.58165 -1.59282 -0.56646 1.46761 -2.59376 1.46601 -2.78310 -0.56129 -2.67218 -0.63811 1.58371 0.23907 -2.88864 -2.90148 0.25400 3.13891 -0.00691 -0.01586 3.12149 3.14030 0.03122 0.01282 -3.09627 0.00611 -3.13596 -3.13112 0.01000 -0.00011 -3.13534 3.10991 -0.02532 -3.14155 0.00685 0.00050 -3.13428 3.13858 -0.00982 -0.00928 3.12551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001632 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.535599e-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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 18 9 10 10 11 7 11 24 17 18 8 10 19 9 20 21 22 23 12 13 14 15 25 16 26 17 27 17 28 1.6278 1.5096 1.3975 1.2432 1.2743 1.458 1.3871 1.0248 1.3778 1.2076 1.5479 1.5422 1.1116 1.5446 1.104 1.0995 1.104 1.0994 1.5032 1.4193 1.4205 1.4038 1.0945 1.4062 1.0958 1.4242 1.0941 1.4233 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 11 17 5 5 5 8 8 10 7 7 7 9 9 20 2 2 2 8 8 22 2 2 3 4 4 5 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 6 6 15 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 11 24 24 18 8 10 19 10 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 7 7 5 12 12 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 108.9785 120.1673 116.0504 121.7354 179.5485 117.5737 109.1845 109.8145 102.8451 108.3927 108.5648 101.5479 109.6051 112.3254 111.0248 113.2628 108.9068 105.085 107.2257 106.1369 112.913 114.7048 110.1405 123.7294 109.1284 127.1142 120.8111 122.0475 117.1414 117.2583 123.8065 118.9305 121.0015 117.9784 121.0196 120.7846 121.0686 118.1216 119.6813 120.9625 119.3562 119.7786 120.853 119.3674 120.1767 120.0058 119.8164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 1 18 6 27 -1 180.1007 -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 10 10 10 9 9 11 11 11 24 24 24 7 7 24 24 18 18 5 5 5 10 10 10 19 19 19 5 5 8 8 19 19 7 7 7 20 20 20 21 21 21 4 4 5 5 11 11 14 14 11 11 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 7 7 7 7 7 7 11 11 11 11 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 22 23 3 7 8 10 19 8 10 19 4 12 4 12 15 16 9 20 21 9 20 21 9 20 21 2 3 2 3 2 3 2 22 23 2 22 23 2 22 23 13 14 13 14 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 6 16 6 16 6 15 6 18.7308 -101.6492 140.6416 -174.7117 3.4846 70.5212 -172.9119 -53.9862 -125.4661 -8.8992 110.0264 -3.0225 176.9125 -166.108 13.827 2.2326 -178.1546 153.6407 36.1571 -85.0485 33.6866 -83.7971 154.9973 -81.1448 161.3715 40.1659 -149.6763 28.4426 -24.0833 154.0355 90.6234 -91.2577 -32.445 84.1005 -148.6034 84.0057 -159.4489 -32.1527 -153.0997 -36.5542 90.742 13.7119 -165.484 -166.2223 14.5819 179.8523 -0.3899 -0.9111 178.8467 179.9185 1.7812 0.7353 -177.402 0.3537 -179.6735 -179.3967 0.5761 -0.0077 -179.6372 178.1832 -1.4463 -179.9982 0.3883 0.0287 -179.5849 179.8263 -0.5594 -0.5386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 AuxInfo=1/0/N:13,14,15,16,8,9,18,12,17,7,11,10,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,11.3,12.3,13.2,15.1,16.1,18.1/rA:28S1OO1O1NN2CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s12;s13;s14;s6s15s16;s1s6;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.274178 0.000000 11.189843 2.231036 0.000000 8.994738 5.129484 4.327559 0.000000 9.086967 3.481220 3.035297 2.281305 0.000000 2.755316 9.574060 8.441219 6.431432 6.399645 0.000000 10.546907 2.402177 2.497170 2.782209 1.467495 7.856731 0.000000 11.297179 2.418191 3.621498 3.863537 2.514912 8.704284 1.540557 0.000000 12.407292 1.461007 3.472915 5.154057 3.581102 9.780529 2.450450 1.533620 0.000000 11.249000 1.386382 1.197385 3.972350 2.468141 8.511857 1.544572 2.442038 2.353582 0.000000 8.325117 4.744253 3.929446 1.215990 1.405469 5.672819 2.493119 3.595761 4.832620 3.587746 0.000000 6.842480 5.858007 4.879111 2.408230 2.436051 4.177822 3.811243 4.808374 5.998642 4.713375 1.495341 0.000000 6.107112 7.008961 6.221105 3.046798 3.530692 3.700422 4.842887 5.604313 6.939248 5.942210 2.492983 1.402417 0.000000 6.434733 6.071897 4.786354 3.495382 3.040078 3.679697 4.415103 5.530311 6.477528 4.905305 2.518424 1.402428 2.436442 0.000000 4.717265 8.151125 7.263361 4.383353 4.717864 2.439806 6.108805 6.859502 8.135570 7.088718 3.780249 2.423760 1.394235 2.816758 0.000000 5.138275 7.354667 6.068042 4.707418 4.360304 2.408253 5.772972 6.800025 7.743556 6.237606 3.796589 2.423166 2.816183 1.393721 2.458236 0.000000 4.100896 8.287953 7.183277 5.050714 5.036821 1.400993 6.485783 7.366989 8.477416 7.199701 4.271964 2.777101 2.412630 2.412509 1.408942 1.408672 0.000000 1.564460 10.738335 9.639486 7.488846 7.540692 1.199212 8.999353 9.792369 10.896895 9.694026 6.784342 5.295542 4.646025 4.875503 3.281897 3.602437 2.539355 0.000000 10.871779 3.103043 2.904902 2.318763 2.125716 8.196857 1.131060 2.210636 3.150430 2.187977 2.554238 4.030984 4.973267 4.779945 6.311256 6.158242 6.799883 9.325648 0.000000 10.708986 3.145646 4.290151 4.112579 2.559113 8.210402 2.206369 1.106011 2.196046 3.172636 3.630172 4.590799 5.231706 5.334750 6.394413 6.481876 6.930356 9.248235 3.009241 0.000000 11.800008 3.228619 4.406250 3.938015 3.203663 9.258917 2.193392 1.105752 2.197058 3.257887 3.976625 5.282368 5.907991 6.192329 7.227829 7.465115 7.903009 10.312479 2.344316 1.757258 0.000000 13.402743 2.048165 4.070663 5.719842 4.458905 10.768716 3.154251 2.220571 1.102787 3.028567 5.595564 6.870428 7.777286 7.421422 9.030329 8.724271 9.440232 11.885973 3.546702 3.010245 2.394687 0.000000 12.494567 2.042554 4.102641 5.923289 4.097561 9.936962 3.253170 2.224095 1.102057 3.077005 5.433257 6.424960 7.323676 6.810848 8.422306 7.978678 8.701724 11.023122 4.112298 2.390377 2.952602 1.811151 0.000000 8.770721 3.549545 3.213312 3.196037 1.015135 6.105489 2.135213 2.862339 3.697383 2.722152 2.125929 2.606148 3.700331 2.875230 4.688929 4.065392 4.821150 7.243525 3.029351 2.631546 3.741609 4.710784 3.952643 0.000000 6.778949 7.167379 6.599459 2.905168 3.760779 4.594164 4.878643 5.465844 6.912514 6.169825 2.689289 2.165914 1.093827 3.424517 2.159763 3.909792 3.409188 5.413927 4.873189 5.095662 5.570461 7.655310 7.348960 4.104794 0.000000 7.292810 5.448553 3.946439 3.699974 2.909141 4.560885 4.102455 5.336926 6.071773 4.261763 2.737172 2.169616 3.426826 1.093727 3.910335 2.155544 3.406591 5.757047 4.523707 5.287859 6.100415 7.006820 6.420200 2.693541 4.325525 0.000000 4.365418 9.067199 8.282260 5.118432 5.620828 2.692650 6.966036 7.600242 8.939381 8.043080 4.652637 3.414067 2.160665 3.906527 1.089795 3.445934 2.178688 3.157083 7.120863 7.074078 7.871641 9.805470 9.208467 5.621174 2.492061 5.000067 0.000000 5.129399 7.778324 6.365710 5.609377 5.091518 2.634898 6.446976 7.512156 8.308548 6.688980 4.681734 3.417587 3.907324 2.165655 3.444275 1.091240 2.174914 3.716466 6.886807 7.219969 8.260602 9.310281 8.488661 4.691605 5.000897 2.493163 4.344390 0.000000 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1.377778 6.592307 7.398773 8.786056 7.456953 4.341691 2.840145 2.445205 2.447669 1.424186 1.423252 0.000000 1.627808 11.179081 9.672358 7.634762 7.708777 1.207626 9.151346 9.956633 11.336571 9.924656 6.926662 5.425520 4.858010 4.863126 3.520056 3.523290 2.585384 0.000000 11.089721 2.902724 3.023524 2.714109 2.111923 8.274274 1.111583 2.171935 2.790320 2.169265 2.732644 4.135960 5.050592 4.924822 6.379904 6.282185 6.912366 9.471956 0.000000 11.213822 2.884140 3.864332 3.481977 2.702994 8.451645 2.182086 1.104008 2.197348 2.849119 3.343600 4.525105 5.617904 4.970190 6.830826 6.305379 7.132183 9.623034 3.069495 0.000000 11.680299 3.375816 4.547897 2.802079 3.074078 8.865207 2.213128 1.099547 2.221813 3.375854 3.293815 4.723889 5.516646 5.599270 6.875101 6.942937 7.502643 10.062744 2.423346 1.792909 0.000000 13.571557 2.117726 4.108225 4.837396 4.305288 10.742730 2.869704 2.220968 1.104045 2.944499 5.081711 6.548573 7.511918 7.217087 8.870570 8.622247 9.370473 11.947243 2.831694 3.110979 2.491226 0.000000 13.579222 2.100018 4.288022 5.394783 4.547255 10.801282 3.352313 2.239237 1.099441 3.189281 5.433240 6.767161 7.863996 7.202700 9.142401 8.577116 9.465827 11.981329 3.863829 2.465317 2.826654 1.806540 0.000000 9.025589 3.779318 2.421736 3.234188 1.024779 6.291138 2.118574 3.329319 4.263241 2.480132 2.114123 2.665821 4.032379 2.650457 5.020642 3.989683 5.006661 7.446830 2.796664 3.333125 3.998238 4.912541 5.035988 0.000000 7.226763 7.380428 6.719258 2.482189 4.006439 4.603563 4.991569 5.579057 7.024677 6.345171 2.647183 2.160984 1.094506 3.427366 2.179968 3.921172 3.446325 5.695520 4.911650 5.683113 5.243554 7.302508 7.814976 4.524447 0.000000 7.199249 5.658034 4.237949 4.085017 2.670192 4.574899 4.044695 4.911991 6.044410 4.465650 2.839598 2.196648 3.449085 1.095814 3.925041 2.151952 3.429470 5.668284 4.743358 4.537013 5.447708 6.813054 6.640783 2.105399 4.343065 0.000000 4.876192 9.447802 8.393237 4.907101 5.871785 2.663715 7.120714 7.807110 9.271795 8.283994 4.674424 3.452603 2.179009 3.923858 1.094078 3.450877 2.180151 3.497023 7.175908 7.716833 7.606713 9.667029 10.014651 6.048529 2.530751 5.018897 0.000000 4.887409 8.130727 6.535324 5.854187 5.018020 2.659600 6.452545 7.306888 8.512010 6.908119 4.755339 3.452910 3.920904 2.179928 3.450973 1.093973 2.179346 3.503403 7.022923 6.879766 7.712844 9.261429 9.087425 4.494261 5.015045 2.484020 4.347991 0.000000 1.3466199 0.1099443 0.1037181 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 44958 LenC2= 7190 LenP2D= 23484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.11553525733 -1194.89952229185 0.216012965480 -1195.30507840450 -0.405556112643 -1195.37088533041 -0.065806925917 -1195.42664007075 -0.055754740340 -1195.43022790070 -0.003587829949 -1195.43064459393 -0.000416693225 -1195.43077397489 -0.000129380961 -1195.43081272768 -0.000038752791 -1195.43081615623 -0.000003428552 -1195.43098683797 -0.000170681733 -1195.43098606366 0.000000774304 -1195.43098723870 -0.000001175038 -1195.43098727935 -0.000000040647 -1195.43098730540 -0.000000026057 -1195.43098730718 -0.000000001778 -1195.43098730763 -0.000000000449 -1195.43098730761 0.000000000021 -1195.43098730766 -0.000000000050 -1195.43098731 19 1.191621903938e+03 -5.310775813250e+03 1.672136632013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.11306924e-01 2.04911164e-01 1.97639854e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.053849251 -0.000724467 0.011167908 0.007907726 -0.006537668 0.001909630 -0.024396193 -0.026380995 -0.063313653 0.014167295 0.065862084 -0.026979545 0.005542939 0.008942162 -0.010152698 0.041464764 0.007709660 -0.006143621 -0.002317543 0.006430685 -0.002945736 -0.002050141 0.013701760 0.011870036 0.014440070 -0.003678075 0.008514578 0.013027468 0.022206070 0.039802281 -0.004829043 -0.061191186 0.028009328 0.009805156 0.004418126 -0.000093579 -0.000125798 0.009580555 0.002950411 0.007470935 -0.008088214 -0.002856282 -0.002954552 0.004922908 0.003059318 -0.001945717 -0.004790208 -0.002598730 -0.021746530 -0.012177693 -0.000487092 0.016024555 -0.003096749 -0.004469345 -0.008173793 -0.014017887 0.007038811 -0.000842823 -0.002045755 -0.003692958 0.000687762 -0.002116143 -0.000928368 -0.000443658 0.001377734 0.004986911 0.001735092 0.004071262 0.003957518 -0.005265924 -0.004240491 0.001116394 0.000840919 0.000458870 -0.000205202 0.001225545 -0.000169461 -0.000563560 -0.003188314 0.000173301 0.001123683 -0.002210945 -0.000600186 -0.000076439 0.065862084 0.017254211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.45626179286 -1195.45628571811 -0.000023925248 -1195.45628536837 0.000000349740 -1195.45628583529 -0.000000466920 -1195.45628587292 -0.000000037624 -1195.45628587785 -0.000000004932 -1195.45628587825 -0.000000000407 -1195.45628587825 0.000000000000 -1195.45628587829 -0.000000000039 -1195.45628588 9 1.190739920310e+03 -5.283555846852e+03 1.658964553200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 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 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 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196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 0.74108 1.22729 0.97830 1.00764 1.10075 0.81543 1.78870 1.80347 1.80277 0.21350 0.21035 0.21055 0.56416 0.75892 0.74822 0.28327 0.79768 0.79424 1.13247 0.85919 0.96229 0.88415 1.12320 1.17857 1.09215 0.29662 0.37716 0.29373 1.13255 0.85913 0.97933 0.85598 1.23220 1.09954 1.04012 0.42399 0.32146 0.27420 1.13251 0.85920 0.97110 0.86634 1.29658 1.04037 1.03949 0.44215 0.26625 0.36770 1.15915 0.83111 0.82220 0.73229 0.94130 1.04197 1.13230 0.12235 0.24181 0.40618 1.15903 0.83122 0.83743 0.50857 1.01630 1.07247 1.04580 -0.42015 0.30640 0.32536 1.17428 0.81418 0.73303 0.57331 0.78863 0.93029 0.90222 0.01546 0.13998 0.09224 1.17427 0.81425 0.72854 0.62356 0.84127 0.95960 0.87655 0.04689 0.27688 0.10217 1.17445 0.81415 0.74967 0.63507 0.93257 0.84725 0.79408 0.09979 0.14592 0.11922 1.17463 0.81394 0.80270 0.24893 0.80361 0.82852 0.80904 0.11930 0.12299 0.09262 1.17452 0.81399 0.78965 0.24316 0.90722 0.82662 0.76083 0.06806 0.09487 0.14895 1.17435 0.81387 0.75206 0.49103 0.89821 0.91572 0.79349 -0.06837 -0.26770 0.21573 1.17440 0.81399 0.75560 0.56488 0.91673 0.95249 0.73788 0.02951 0.16489 0.21126 1.17438 0.81401 0.75113 0.56351 0.92861 0.92496 0.75903 0.11029 0.06228 0.23558 1.17437 0.81404 0.75304 0.56370 0.93987 0.90568 0.77148 0.12438 0.10603 0.23326 1.17437 0.81404 0.75314 0.55303 0.91221 0.92907 0.77515 0.08076 0.17019 0.23553 1.17435 0.81422 0.76565 0.27358 0.80878 0.95048 0.83237 -0.11123 -0.19489 0.18879 1.17451 0.81433 0.79723 0.78233 0.98569 0.77797 0.78946 0.23769 0.21794 0.21355 0.50577 0.20428 0.50993 0.24966 0.50808 0.21041 0.51346 0.25251 0.51382 0.24067 0.48615 0.17340 0.50809 0.20907 0.51601 0.25598 0.51187 0.22767 0.51200 0.22825 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.153678 -0.199512 -0.218501 -0.281685 -0.430648 0.317566 -0.163612 -0.443971 -0.312171 0.183734 0.172149 0.281611 -0.321635 -0.323777 -0.385854 -0.397508 0.497904 -0.790707 0.289951 0.240407 0.281512 0.234032 0.245510 0.340447 0.282842 0.228010 0.260470 0.259757 0.00000 9.33494132e-01 3.45456994e-01 8.80984830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3727 0.8781 2.2392 3.3786 -126.8891 -114.1958 -114.8463 6.5648 12.0045 -6.0065 -8.2454 4.4479 3.7974 6.5648 12.0045 -6.0065 396.5892 15.5899 13.5509 23.4825 107.4642 86.4640 63.9650 10.9966 2.6875 -23.3751 -12888.4685 -776.2794 -425.4902 -32.1516 9.2020 -184.8456 -159.7776 -210.7468 -163.4784 -2116.3191 -2003.6619 -218.1874 -124.8669 -66.1146 -39.3265 0 -1195.4562859 6.557E-9 1.686E-5 -6.1302442,3.3069392,2.823305,4.8807885,8.9250172,-4.4657051 C01 [X(C12H10N2O3S1)] 0.9334941 0.345457 0.8809848 @ -0.000006095 0.000001210 0.000001350 -0.000045178 -0.000011013 -0.000039718 -0.000020140 -0.000010742 -0.000030253 0.000002878 -0.000018963 0.000008750 -0.000013930 -0.000038685 0.000002228 -0.000020022 -0.000015273 0.000038087 0.000003983 0.000014488 -0.000033282 -0.000004855 -0.000022277 0.000018871 -0.000000309 0.000033196 0.000023641 0.000055129 0.000015983 0.000039090 -0.000002890 0.000035650 -0.000007923 0.000002960 -0.000007022 0.000014149 0.000003929 -0.000004242 0.000001406 0.000017413 0.000018496 -0.000001898 -0.000006592 -0.000003465 0.000004264 -0.000006627 -0.000002573 0.000006670 -0.000000514 0.000007512 -0.000022962 0.000035515 0.000010283 -0.000015018 -0.000010525 0.000001598 0.000009022 0.000000379 -0.000002069 -0.000005867 0.000006748 -0.000004557 -0.000003058 -0.000000267 -0.000002651 -0.000001435 0.000000133 -0.000003525 -0.000010652 0.000006695 0.000012438 -0.000001299 0.000001471 -0.000005467 0.000008469 -0.000005442 0.000001246 -0.000006342 0.000004268 -0.000005100 0.000012251 0.000001885 0.000005525 -0.000008542 252.20499999999987 AuxInfo=1/0/N:13,14,15,16,8,9,18,12,17,7,11,10,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,11.3,12.3,13.2,15.1,16.1,18.1/rA:28S1OO1O1NN2CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s12;s13;s14;s6s15s16;s1s6;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000191477 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:13,14,15,16,8,9,18,12,17,7,11,10,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,11.3,12.3,13.2,15.1,16.1,18.1/rA:28S1OO1O1NN2CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s12;s13;s14;s6s15s16;s1s6;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5613.inp" -scrdir="/scratch/" chk=000191477-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 000191477 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000210 0.000048 0.071828 0.020364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.390490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.3950761140 208 484 208 68 68 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 28 28 28 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 0 252.20499999999987 AuxInfo=1/0/N:13,14,15,16,8,9,18,12,17,7,11,10,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,11.3,12.3,13.2,15.1,16.1,18.1/rA:28S1OO1O1NN2CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s12;s13;s14;s6s15s16;s1s6;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.766379 0.000000 11.201205 2.329803 0.000000 9.245084 5.106253 4.981273 0.000000 9.323140 3.595222 2.856478 2.314895 0.000000 2.835433 10.009364 8.560975 6.446184 6.515110 0.000000 10.769392 2.396698 2.497534 2.778169 1.458025 7.953271 0.000000 11.573695 2.424521 3.591846 3.170592 2.571198 8.759352 1.547868 0.000000 12.949998 1.509555 3.563129 4.584975 3.725139 10.142270 2.395628 1.544632 0.000000 11.505718 1.397542 1.243157 4.285157 2.445846 8.762206 1.542235 2.415740 2.367291 0.000000 8.554289 4.806385 4.208753 1.274349 1.387079 5.719282 2.466261 3.235610 4.627325 3.756609 0.000000 7.053318 6.054321 5.055179 2.432384 2.466973 4.217919 3.823194 4.627127 6.021095 4.890175 1.503201 0.000000 6.445418 7.281540 6.366827 2.848917 3.728578 3.703801 4.947100 5.652721 7.100205 6.150913 2.495647 1.419285 0.000000 6.452619 6.322188 4.989323 3.721261 2.942812 3.704793 4.399151 5.263050 6.542165 5.103413 2.579451 1.420506 2.445971 0.000000 5.075792 8.504332 7.388308 4.249072 4.911984 2.428839 6.227685 6.963387 8.409586 7.319642 3.803003 2.457136 1.403821 2.829852 0.000000 5.081537 7.694578 6.233707 4.882097 4.342742 2.425940 5.800460 6.649677 7.942034 6.459784 3.859729 2.457643 2.827048 1.406217 2.463669 0.000000 4.213189 8.690792 7.334885 5.098564 5.163386 1.377777 6.592307 7.398773 8.786057 7.456954 4.341692 2.840145 2.445205 2.447669 1.424186 1.423251 0.000000 1.627808 11.179080 9.672358 7.634762 7.708776 1.207626 9.151346 9.956633 11.336571 9.924656 6.926662 5.425520 4.858010 4.863126 3.520056 3.523290 2.585384 0.000000 11.089721 2.902724 3.023525 2.714109 2.111924 8.274273 1.111584 2.171935 2.790320 2.169265 2.732643 4.135960 5.050591 4.924822 6.379903 6.282185 6.912366 9.471956 0.000000 11.213822 2.884140 3.864333 3.481977 2.702994 8.451644 2.182086 1.104008 2.197349 2.849120 3.343600 4.525105 5.617905 4.970191 6.830826 6.305378 7.132183 9.623034 3.069496 0.000000 11.680299 3.375816 4.547897 2.802079 3.074078 8.865206 2.213127 1.099547 2.221813 3.375854 3.293815 4.723889 5.516646 5.599270 6.875100 6.942937 7.502643 10.062744 2.423346 1.792909 0.000000 13.571557 2.117726 4.108226 4.837396 4.305289 10.742730 2.869703 2.220968 1.104045 2.944499 5.081710 6.548573 7.511918 7.217088 8.870570 8.622247 9.370474 11.947243 2.831695 3.110979 2.491226 0.000000 13.579222 2.100019 4.288023 5.394783 4.547255 10.801281 3.352312 2.239238 1.099441 3.189281 5.433240 6.767162 7.863996 7.202700 9.142400 8.577116 9.465827 11.981329 3.863829 2.465317 2.826654 1.806540 0.000000 9.025590 3.779318 2.421737 3.234188 1.024778 6.291138 2.118574 3.329318 4.263242 2.480132 2.114122 2.665821 4.032378 2.650457 5.020641 3.989683 5.006661 7.446829 2.796664 3.333125 3.998237 4.912542 5.035988 0.000000 7.226763 7.380427 6.719258 2.482188 4.006438 4.603563 4.991569 5.579056 7.024676 6.345171 2.647184 2.160984 1.094506 3.427367 2.179969 3.921172 3.446326 5.695520 4.911649 5.683113 5.243554 7.302507 7.814976 4.524447 0.000000 7.199250 5.658034 4.237949 4.085017 2.670191 4.574898 4.044696 4.911990 6.044410 4.465650 2.839598 2.196648 3.449084 1.095814 3.925040 2.151951 3.429470 5.668284 4.743357 4.537013 5.447708 6.813054 6.640783 2.105399 4.343065 0.000000 4.876192 9.447802 8.393237 4.907101 5.871784 2.663715 7.120715 7.807110 9.271795 8.283994 4.674425 3.452603 2.179009 3.923858 1.094078 3.450877 2.180151 3.497023 7.175908 7.716833 7.606713 9.667029 10.014651 6.048529 2.530752 5.018897 0.000000 4.887409 8.130727 6.535325 5.854187 5.018020 2.659599 6.452546 7.306888 8.512010 6.908120 4.755339 3.452910 3.920905 2.179928 3.450973 1.093974 2.179346 3.503403 7.022923 6.879766 7.712844 9.261430 9.087426 4.494262 5.015045 2.484020 4.347991 0.000000 C12H10N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:13,14,15,16,8,9,18,12,17,7,11,10,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,11.3,12.3,13.2,15.1,16.1,18.1/rA:28S1OO1O1NN2CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s12;s13;s14;s6s15s16;s1s6;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3466200 0.1099443 0.1037181 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= 44958 LenC2= 7190 LenP2D= 23484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.15022231409 -1194.44338841663 0.706833897457 -1194.98043801867 -0.537049602035 -1195.31042741718 -0.329989398515 -1195.41199006357 -0.101562646388 -1195.44572933284 -0.033739269272 -1195.45470023631 -0.008970903463 -1195.45586962242 -0.001169386114 -1195.45614812421 -0.000278501793 -1195.45622273651 -0.000074612297 -1195.45622691904 -0.000004182526 -1195.45632180428 -0.000094885248 -1195.45632131689 0.000000487391 -1195.45632196924 -0.000000652350 -1195.45632207291 -0.000000103664 -1195.45632211575 -0.000000042849 -1195.45632212107 -0.000000005319 -1195.45632212136 -0.000000000290 -1195.45632212145 -0.000000000088 -1195.45632212144 0.000000000009 -1195.45632212 20 1.190739783442e+03 -5.283555665408e+03 1.658964483730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810849. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 1.04D+03 2.54D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 5.36D+02 7.38D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 3.05D+00 3.06D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 4.92D-03 1.52D-02. 76 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 3.66D-06 3.54D-04. 14 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 1.85D-09 6.41D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 2.07D-13 7.29D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.15D-09 XBig12= 2.73D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.216 27.719 142.237 1.494 -6.919 84.309 672.474 82.513 312.252 0.522 -23.294 136.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.900S 2017-10-20T05:56:59.000+02:00 -88.09350 -18.82816 -18.78572 -18.75053 -14.06355 -14.04947 -10.05053 -10.02140 -10.01501 -9.99799 -9.98323 -9.98273 -9.94581 -9.94398 -9.94151 -9.93882 -9.93426 -9.93350 -7.69503 -5.71888 -5.70871 -5.70801 -1.03032 -0.96604 -0.96369 -0.91440 -0.86974 -0.81421 -0.75808 -0.74439 -0.71286 -0.71093 -0.68651 -0.64239 -0.59941 -0.58464 -0.55617 -0.54652 -0.53194 -0.50185 -0.48313 -0.47482 -0.45079 -0.43473 -0.42399 -0.42129 -0.41120 -0.40682 -0.40145 -0.39604 -0.39063 -0.38656 -0.37422 -0.37226 -0.36822 -0.35434 -0.34327 -0.33120 -0.32993 -0.32487 -0.27515 -0.27386 -0.26050 -0.25134 -0.24081 -0.23242 -0.22393 -0.21858 -0.10603 -0.07074 -0.06886 -0.04108 -0.03978 0.01470 0.01665 0.02633 0.04273 0.06773 0.07712 0.08904 0.09212 0.09468 0.11477 0.11740 0.12210 0.12473 0.14338 0.14970 0.15690 0.16336 0.16648 0.18109 0.19036 0.19199 0.19871 0.20437 0.22844 0.23320 0.23867 0.24392 0.24773 0.26041 0.26151 0.26958 0.28096 0.28629 0.29201 0.29487 0.29970 0.31100 0.31909 0.32279 0.33811 0.34252 0.34638 0.34846 0.36459 0.36751 0.37307 0.37498 0.37951 0.38508 0.39299 0.39674 0.39992 0.41128 0.42633 0.44072 0.44340 0.47030 0.48145 0.49494 0.49930 0.51252 0.54072 0.55696 0.56476 0.56836 0.58643 0.59297 0.60834 0.61969 0.63157 0.64280 0.66145 0.67660 0.69123 0.71169 0.72817 0.76244 0.77061 0.78820 0.80387 0.82606 0.83398 0.83807 0.86163 0.87882 0.88041 0.89096 0.90758 0.92446 0.93351 0.94222 0.95409 0.98567 1.00840 1.02243 1.02537 1.04051 1.07793 1.07885 1.14796 1.15650 1.18828 1.21167 1.22560 1.23400 1.30974 1.32492 1.34187 1.43979 1.50771 1.61119 1.68916 1.70588 5.09358 5.09526 5.17164 7.41095 22.26531 22.37867 22.38398 22.46732 22.47774 22.54162 22.54770 22.55498 22.61228 22.64261 22.68293 22.74819 31.46496 31.49542 41.46982 41.52008 41.55122 191.64932 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.153666 -0.199516 -0.218529 -0.281642 -0.430618 0.317547 -0.163621 -0.443964 -0.312171 0.183776 0.172075 0.281578 -0.321665 -0.323732 -0.385847 -0.397592 0.497986 -0.790726 0.289968 0.240417 0.281511 0.234037 0.245519 0.340433 0.282859 0.227992 0.260483 0.259774 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 S O O O N N C C C C C C C C C C C C 0.153666 -0.199516 -0.218529 -0.281642 -0.090185 0.317547 0.126346 0.077965 0.167386 0.183776 0.172075 0.281578 -0.038806 -0.095740 -0.125364 -0.137818 0.497986 -0.790726 0.00000 9.81855096e-01 6.75447845e-01 5.88601233e-01 3.58215657e+02 2.77187804e+01 1.42237306e+02 1.49438084e+00 -6.91854518e+00 8.43094887e+01 0.0005 0.0011 0.0027 1.6520 2.3069 13.2893 20.8558 26.7464 32.7137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8428 26.7189 32.5444 57.9742 64.8254 77.9261 129.3454 145.8661 191.4256 194.1337 218.5337 270.8565 306.3404 361.2094 387.4274 405.0975 417.7447 433.6086 441.7200 484.4232 500.6200 524.9156 566.7212 592.2001 633.1463 635.7105 673.6227 683.8494 691.6904 761.6690 771.9319 832.7940 850.6904 865.2602 883.2160 906.5451 910.3677 962.6023 968.1206 995.2131 997.3132 1006.8709 1072.2459 1096.0670 1112.6298 1116.8459 1147.5289 1179.5305 1185.1897 1201.4892 1230.8486 1276.5562 1284.4410 1291.9583 1307.0407 1329.1445 1350.9905 1355.9640 1419.5628 1471.5007 1475.3297 1483.5020 1505.6888 1546.2078 1588.8050 1614.4396 1697.0828 2191.1092 2955.5101 3034.1512 3038.4759 3118.8832 3130.0124 3137.2990 3154.9697 3169.1991 3174.5381 3505.4054 12.3282 6.1825 4.5967 5.8727 9.1886 6.5377 4.9472 6.0647 6.7284 4.4367 3.5346 10.8801 7.1710 8.5798 6.2375 2.9739 4.3269 8.5833 6.8808 5.8279 5.9831 3.3806 1.4594 3.2795 4.7806 4.4325 5.4920 4.8234 6.0737 4.2898 5.6539 1.3396 2.0434 1.6154 2.9375 5.6729 4.2968 1.4231 2.5885 1.3886 3.1846 2.6291 2.3377 2.5311 3.7332 1.4191 1.3338 1.2845 1.2459 2.4087 1.3956 3.4124 1.3162 2.1347 1.4202 1.3208 1.5257 5.1565 3.9057 2.1288 1.0897 1.0936 2.6671 7.7645 7.8274 6.2738 11.9484 12.8810 1.0810 1.0639 1.0630 1.1025 1.1059 1.0888 1.0886 1.0960 1.0977 1.0773 0.0032 0.0026 0.0029 0.0116 0.0228 0.0234 0.0488 0.0760 0.1453 0.0985 0.0995 0.4703 0.3965 0.6595 0.5516 0.2875 0.4449 0.9508 0.7910 0.8058 0.8835 0.5488 0.2762 0.6776 1.1291 1.0554 1.4683 1.3290 1.7121 1.4663 1.9850 0.5474 0.8712 0.7126 1.3501 2.7469 2.0981 0.7770 1.4294 0.8104 1.8663 1.5704 1.5836 1.7916 2.7229 1.0429 1.0349 1.0530 1.0311 2.0487 1.2458 3.2764 1.2794 2.0993 1.4295 1.3748 1.6407 5.5861 4.6373 2.7159 1.3974 1.4180 3.5625 10.9370 11.6416 9.6344 20.2753 36.4357 5.5634 5.7708 5.7824 6.3185 6.3837 6.3143 6.3843 6.4858 6.5180 7.7997 0.1037 0.2528 1.5454 0.6471 8.6413 8.9505 1.0566 9.5115 3.5330 6.3748 16.5011 1.4542 0.5852 1.6149 1.3588 0.8094 4.5369 1.6833 10.7229 21.3749 3.9510 10.6800 74.5862 25.2340 2.7991 2.2642 10.9633 16.6544 9.4865 15.6119 30.6140 12.0381 32.2121 49.9979 19.5873 50.6566 31.2876 2.0655 21.8558 2.5280 23.3859 6.3711 30.4572 2.4288 233.4816 12.0401 13.0322 44.4259 9.3201 2.9321 12.9025 5.1616 2.7890 200.7291 49.7924 1.5995 3.9170 0.9097 3.4505 474.8605 29.9849 7.8975 78.0593 60.5254 148.9877 137.8828 236.7230 1661.9120 24.9338 40.6859 14.9655 9.0461 15.0933 14.8288 1.1639 5.2912 3.1995 54.7566 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.11 0.39 -0.11 0.09 0.16 -0.05 0.14 0.04 0.01 -0.08 -0.07 0.00 0.03 -0.04 0.02 0.02 -0.28 0.10 0.01 0.03 -0.02 0.00 0.09 -0.04 0.02 0.17 -0.07 0.08 0.08 -0.01 -0.02 -0.08 0.02 -0.01 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