Gaussian 09 GINC-KIMIK2075 CBGUSER 000292196 EM64L-G09RevD.01 10-Apr-2018 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 184.12949999999995 0 1 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25812.inp" -scrdir="/scratch/" chk=000292196.chk nprocshared=4 mem=3GB #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 000292196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 8 10 10 12 12 12 9 11 6 6 7 7 9 11 9 10 12 11 13 14 15 16 1.7217 1.7174 1.2169 1.2216 1.2147 1.2197 1.4457 1.4586 1.3883 1.4378 1.4731 1.375 1.0869 1.0981 1.1072 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 4 4 5 9 9 10 1 1 6 8 8 11 1 1 7 8 8 8 14 14 15 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 3 9 9 5 11 11 10 12 12 6 8 8 11 13 13 7 10 10 14 15 16 15 16 16 90.6138 125.8158 118.9936 115.1906 126.3621 118.3994 115.2385 110.8136 125.2253 123.9611 117.4185 113.287 129.2946 111.9325 123.5317 124.5358 118.5709 113.3532 128.0759 113.7157 111.4432 111.4431 107.6243 107.6244 104.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 2 2 3 3 4 4 5 5 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 13 13 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 11 11 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 6 8 7 10 1 8 1 8 1 10 1 10 1 6 1 6 11 13 11 13 14 15 16 14 15 16 1 7 1 7 179.9998 -0.0002 179.9994 0.0001 179.9953 -0.0047 -0.0039 179.9961 179.9855 -0.0152 -0.0135 179.9857 0.0002 -179.9997 -179.9996 0.0004 -0.0002 179.9992 179.9997 -0.0009 179.9983 -58.1424 58.1389 -0.0015 121.8577 -121.8609 0.0001 -179.9992 -179.9994 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3266 LenP2D= 11342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.33D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00917 0.01070 0.01087 0.01122 0.01517 0.01595 0.01608 0.01822 0.02027 0.02094 0.07409 0.07421 0.09889 0.15164 0.16003 0.16003 0.16221 0.19941 0.23453 0.24196 0.25000 0.25001 0.25001 0.25075 0.25268 0.26342 0.28085 0.30596 0.32715 0.32900 0.32989 0.33916 0.35176 0.35537 0.38036 0.38988 0.46017 0.49847 0.72579 0.94828 0.95760 0.97353 RFO step: Lambda=-1.95714433D-05 EMin= 9.17270496D-03 1 2 3 0.00211501 0.00000912 0.00000000 0.00000984 0.00000573 0.00000573 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.41482 3.39320 2.44751 2.45082 2.44190 2.44726 2.73155 2.74022 2.65325 2.71677 2.84860 2.62367 2.06309 2.08196 2.08598 2.08598 1.51143 2.17612 2.06115 2.04591 2.18754 2.04964 2.04599 1.92161 2.21274 2.14884 2.04009 2.01397 2.22913 1.97826 2.16522 2.13971 2.08687 1.99952 2.19680 1.92738 1.93992 1.93993 1.90470 1.90469 1.84511 -3.14158 -0.00004 -3.14156 -0.00001 3.13966 -0.00187 0.00193 -3.13960 3.13849 -0.00305 0.00307 -3.13847 0.00008 -3.14158 -3.14155 -0.00002 -0.00008 3.14156 3.14154 -0.00001 -3.14159 -1.02501 1.02501 -0.00003 2.11655 -2.11662 0.00005 -3.14158 -3.14158 -0.00004 -0.00030 -0.00028 -0.00049 -0.00058 -0.00059 -0.00055 0.00053 0.00078 0.00040 -0.00025 -0.00019 0.00039 -0.00002 0.00005 0.00008 0.00007 0.00004 0.00037 -0.00040 0.00003 0.00012 -0.00018 0.00006 -0.00009 -0.00023 0.00032 0.00037 0.00006 -0.00044 -0.00006 -0.00009 0.00015 0.00007 0.00005 -0.00012 -0.00007 0.00011 0.00010 -0.00003 -0.00002 -0.00010 -0.00001 0.00000 0.00000 0.00001 0.00019 0.00018 -0.00019 -0.00020 0.00031 0.00030 -0.00030 -0.00031 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00180 -0.00169 -0.00145 -0.00133 -0.00153 -0.00131 0.00261 0.00331 0.00091 -0.00044 -0.00070 0.00064 -0.00008 0.00017 0.00023 0.00023 0.00023 0.00160 -0.00133 -0.00022 0.00082 -0.00080 -0.00001 -0.00040 -0.00071 0.00111 0.00134 0.00025 -0.00159 -0.00040 -0.00073 0.00113 0.00031 0.00031 -0.00062 -0.00021 0.00080 0.00077 -0.00038 -0.00037 -0.00066 0.00002 0.00016 -0.00009 -0.00007 0.00663 0.00647 -0.00659 -0.00675 0.00144 0.00142 -0.00146 -0.00148 -0.00021 -0.00005 -0.00011 0.00005 0.00015 0.00011 0.00005 0.00002 -0.00004 -0.00012 0.00006 0.00007 -0.00002 0.00016 -0.00002 -0.00001 0.00001 0.00002 -0.00180 -0.00169 -0.00145 -0.00133 -0.00153 -0.00131 0.00261 0.00331 0.00091 -0.00044 -0.00070 0.00064 -0.00008 0.00017 0.00023 0.00023 0.00023 0.00157 -0.00135 -0.00025 0.00082 -0.00080 -0.00001 -0.00040 -0.00071 0.00111 0.00134 0.00025 -0.00159 -0.00040 -0.00073 0.00113 0.00031 0.00031 -0.00062 -0.00021 0.00080 0.00077 -0.00038 -0.00037 -0.00066 0.00002 0.00016 -0.00009 -0.00008 0.00663 0.00647 -0.00659 -0.00675 0.00144 0.00142 -0.00146 -0.00148 -0.00021 -0.00005 -0.00011 0.00005 0.00015 0.00011 0.00005 0.00002 -0.00004 -0.00012 0.00006 0.00007 -0.00002 0.00016 -0.00002 -0.00001 0.00001 0.00002 3.41302 3.39152 2.44605 2.44949 2.44036 2.44595 2.73416 2.74353 2.65416 2.71633 2.84790 2.62432 2.06301 2.08212 2.08621 2.08621 1.51166 2.17769 2.05980 2.04566 2.18836 2.04883 2.04599 1.92121 2.21202 2.14995 2.04143 2.01421 2.22755 1.97786 2.16449 2.14083 2.08717 1.99983 2.19618 1.92717 1.94072 1.94070 1.90431 1.90432 1.84445 -3.14155 0.00012 3.14154 -0.00008 -3.13689 0.00460 -0.00466 3.13683 3.13993 -0.00163 0.00161 -3.13995 -0.00013 3.14156 3.14152 0.00002 0.00006 -3.14152 -3.14159 0.00002 3.14156 -1.02513 1.02507 0.00004 2.11653 -2.11646 0.00003 3.14159 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000776 0.000242 0.007234 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.785753e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 6 7 8 8 8 10 10 12 12 12 9 11 6 6 7 7 9 11 9 10 12 11 13 14 15 16 1.807 1.7956 1.2952 1.2969 1.2922 1.295 1.4455 1.4501 1.404 1.4377 1.5074 1.3884 1.0917 1.1017 1.1039 1.1039 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 2 2 3 4 4 5 9 9 10 1 1 6 8 8 11 1 1 7 8 8 8 14 14 15 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 3 9 9 5 11 11 10 12 12 6 8 8 11 13 13 7 10 10 14 15 16 15 16 16 86.5984 124.6826 118.0952 117.2217 125.3367 117.4355 117.2267 110.1001 126.7806 123.1193 116.8883 115.3918 127.7199 113.3457 124.0581 122.5961 119.5687 114.564 125.8674 110.4305 111.149 111.1497 109.131 109.1308 105.7172 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 9 9 2 2 3 3 4 4 5 5 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 13 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 9 9 11 11 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 6 8 7 10 1 8 1 8 1 10 1 10 1 6 1 6 11 13 11 13 14 15 16 14 15 16 1 7 1 -179.999 -0.0023 180.0019 -0.0005 -180.1109 -0.1072 0.1105 180.1142 179.8224 -0.1748 0.176 -179.8213 0.0043 180.0007 180.0024 -0.0012 -0.0047 -180.0021 -180.0028 -0.0003 180.0003 -58.7286 58.7289 -0.0019 121.2693 -121.2733 0.0031 180.0005 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.836935 0.000000 2.790747 2.170910 0.000000 3.847832 6.966813 6.574563 0.000000 2.829091 6.601715 5.553107 2.172530 0.000000 2.710535 1.216888 1.221580 6.141467 5.526377 0.000000 2.733641 6.159301 5.512311 1.214697 1.219681 5.217489 0.000000 2.604206 2.914844 3.584039 4.282812 4.571028 2.561246 3.750315 0.000000 1.721739 2.297059 2.255174 4.722520 4.339433 1.445736 3.864826 1.388345 0.000000 2.590820 4.301655 4.548049 2.884297 3.573057 3.740183 2.547885 1.437825 2.326684 0.000000 1.717406 4.725125 4.305758 2.299598 2.265402 3.846048 1.458550 2.331296 2.444835 1.375025 0.000000 4.034096 2.898757 4.355161 5.424441 5.995820 3.154737 5.085290 1.473083 2.541010 2.569770 3.732750 0.000000 3.640122 5.139970 5.602057 2.766882 4.079928 4.724144 2.901728 2.230504 3.356358 1.086876 2.183232 2.878499 0.000000 4.747708 3.985617 5.416865 5.339230 6.296731 4.231796 5.248842 2.162659 3.457124 2.724400 4.064014 1.098131 2.591884 0.000000 4.456216 2.672173 4.342351 6.131025 6.584428 3.155488 5.738172 2.142035 2.879160 3.312041 4.367639 1.107180 3.661576 1.779882 0.000000 4.456202 2.672068 4.342342 6.131120 6.584356 3.155448 5.738180 2.142036 2.879138 3.312059 4.367646 1.107181 3.661613 1.779885 1.750575 0.000000 1.7767034 0.5503326 0.4212634 -14.25720 -14.25505 -10.01530 -10.01154 -9.98450 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0.04641 0.60130 0.18720 0.08738 0.00944 -0.08609 -0.04391 -0.26498 0.73084 0.18285 -0.97630 -0.37768 0.73097 -0.80604 0.57600 0.29356 2.00658 -1.04855 -0.35895 0.33486 0.17747 -0.34337 0.08939 -0.39708 0.14390 -0.01689 0.03565 0.05943 -0.03562 -0.11061 -0.08772 0.02648 0.01782 -0.12253 0.04454 -0.01797 -0.00390 0.00008 0.02275 -0.00995 -0.00138 -0.02116 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22725 0.97894 1.00485 1.12214 0.78616 1.79023 1.80005 1.80582 0.21135 0.20903 0.20872 0.60387 0.74254 0.80614 0.24942 0.42076 0.75704 1.13261 0.85891 0.98360 0.91101 1.09594 1.20052 1.05178 0.26282 0.31450 0.35280 1.13261 0.85890 0.98333 0.91252 1.37581 0.91792 1.05248 0.42677 0.16052 0.35495 1.13262 0.85889 0.98556 0.90667 1.18291 1.11266 1.04890 0.31111 0.27478 0.34569 1.13262 0.85890 0.98430 0.91152 1.36000 0.93825 1.04659 0.41717 0.17122 0.35119 1.15946 0.83055 0.89971 0.53332 1.01195 0.98537 1.00175 0.13492 0.05852 0.28060 1.15946 0.83056 0.90055 0.53513 1.01664 0.97943 0.99976 0.15506 0.04171 0.27951 1.17439 0.81402 0.76575 0.30148 0.91771 0.91361 0.75866 -0.09886 -0.28023 0.18249 1.17423 0.81389 0.74615 0.67256 0.79733 0.92281 0.91687 0.03144 0.02090 0.28905 1.17435 0.81404 0.75366 0.53861 0.91114 0.94272 0.77560 0.12717 0.13276 0.19790 1.17429 0.81398 0.76659 0.51859 0.80480 0.92877 0.89241 -0.01134 -0.01889 0.28620 1.17413 0.81434 0.72373 0.72128 0.92645 0.89161 0.94170 0.18192 0.17391 0.22976 0.50651 0.18155 0.51052 0.25392 0.50137 0.23859 0.50137 0.23859 0.7556 -3.8886 0.0001 3.9613 -99.0394 -75.2333 -72.6106 -3.4855 -0.0001 -0.0007 -16.7450 7.0611 9.6839 -3.4855 -0.0001 -0.0007 14.2704 -43.3401 0.0016 2.8489 -21.7437 0.0021 0.9285 -1.8645 0.0017 0.0049 -2485.7429 -755.8130 -76.8776 0.4163 -0.0088 10.8389 0.0061 -0.0001 0.0078 -523.8541 -332.6125 -143.0115 -0.0049 0.0049 7.0222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.979694 0.000000 2.892527 2.295884 0.000000 3.991287 7.025194 6.763762 0.000000 2.957223 6.816444 5.811867 2.298401 0.000000 2.778022 1.295164 1.296920 6.202410 5.696732 0.000000 2.810091 6.234522 5.667413 1.292195 1.295034 5.266235 0.000000 2.722617 2.914586 3.677226 4.275395 4.690877 2.558130 3.756127 0.000000 1.807046 2.351627 2.342321 4.770429 4.481466 1.445473 3.895337 1.404040 0.000000 2.687852 4.310004 4.643211 2.859000 3.652410 3.736233 2.527742 1.437652 2.329280 0.000000 1.795606 4.793888 4.429089 2.345023 2.344805 3.878004 1.450064 2.361446 2.470743 1.388389 0.000000 4.190476 2.885537 4.476243 5.388516 6.131871 3.191592 5.098981 1.507415 2.603480 2.589850 3.787071 0.000000 3.732528 5.145408 5.704236 2.651429 4.106913 4.728701 2.837641 2.239805 3.369065 1.091739 2.180054 2.894917 0.000000 4.850536 3.982234 5.523340 5.189263 6.334342 4.255249 5.170484 2.155351 3.481375 2.683003 4.046250 1.101724 2.543272 0.000000 4.608633 2.666822 4.466518 6.093492 6.724157 3.205737 5.751415 2.165984 2.943635 3.322507 4.417205 1.103851 3.667480 1.797057 0.000000 4.608619 2.665389 4.465618 6.094528 6.725083 3.205737 5.751418 2.165992 2.943648 3.322537 4.417203 1.103851 3.667524 1.797055 1.759865 0.000000 1.6617109 0.5311893 0.4035218 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= 130 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3260 LenP2D= 11227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.38D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -999.868014162578 -1000.02354220285 -0.155528040271 -1000.09984594381 -0.076303740957 -998.260227268739 1.839618675068 -1000.14661093822 -1.886383669482 -1000.34556452968 -0.198953591460 -1000.36873510869 -0.023170579009 -1000.37413482901 -0.005399720318 -1000.37431011387 -0.000175284857 -1000.37455241030 -0.000242296435 -1000.37455509396 -0.000002683659 -1000.37455609835 -0.000001004386 -1000.37459412680 -0.000038028457 -1000.37459414727 -0.000000020470 -1000.37459414952 -0.000000002250 -1000.37459418177 -0.000000032241 -1000.37459425108 -0.000000069310 -1000.37459425144 -0.000000000368 -1000.37459425151 -0.000000000065 -1000.37459425152 -0.000000000007 -1000.37459425152 -0.000000000006 -1000.37459425 21 9.982843565669e+02 -3.957080845776e+03 1.158319127562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97268851e-01 -1.52987982e+00 5.06781088e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 -0.006284078 0.062759768 -0.000001110 0.076390116 -0.065700512 0.000008493 0.008284950 0.101148821 -0.000010721 -0.061551464 -0.078696135 -0.000016867 -0.026043510 0.098524137 0.000018167 -0.066892112 -0.026271969 0.000001708 0.072427934 -0.015957113 -0.000001244 -0.008227715 -0.007865399 0.000001215 0.002313205 -0.019494034 0.000000140 0.006082280 -0.011601911 -0.000001524 -0.007987023 -0.018090849 0.000000742 0.019649326 -0.016555568 0.000001759 -0.002071076 -0.002126293 0.000000442 -0.004599092 -0.000180423 -0.000000095 -0.000745387 0.000053847 0.000769074 -0.000746353 0.000053633 -0.000770179 0.101148821 0.034530249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.40962129188 -1000.40962138576 -0.000000093889 -1000.40966978464 -0.000048398879 -1000.40966873637 0.000001048278 -1000.40966979848 -0.000001062117 -1000.40966979760 0.000000000882 -1000.40967000170 -0.000000204102 -1000.40967000424 -0.000000002535 -1000.40967000427 -0.000000000033 -1000.40967000439 -0.000000000123 -1000.40967000442 -0.000000000027 -1000.40967000 11 9.969429544011e+02 -3.913706805166e+03 1.137668136915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.190708 -18.830709 -18.830428 -18.827644 -18.826391 -14.246212 -14.243555 -10.031579 -10.029665 -9.997461 -9.980844 -9.936361 -7.790854 -5.812994 -5.808214 -5.801927 -1.140341 -1.136750 -0.985446 -0.981124 -0.888140 -0.797876 -0.766048 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74116 1.22716 0.98023 1.00421 1.12826 0.82119 1.78890 1.79699 1.80670 0.21182 0.20993 0.20889 0.58221 0.69664 0.81211 0.28106 0.43192 0.78900 1.13278 0.85880 0.99338 0.93551 1.08224 1.14937 1.04763 0.29697 0.31997 0.37348 1.13279 0.85878 0.99412 0.93530 1.36435 0.86404 1.04716 0.44697 0.18029 0.37179 1.13279 0.85878 0.99499 0.93283 1.19415 1.03707 1.04498 0.35411 0.27191 0.36595 1.13280 0.85877 0.99508 0.93522 1.33103 0.90342 1.03926 0.42778 0.20044 0.36729 1.15963 0.83051 0.89214 0.63317 0.98520 0.95749 0.97826 0.12447 0.05438 0.30282 1.15963 0.83051 0.89318 0.63023 0.99087 0.95257 0.97757 0.14332 0.03496 0.30190 1.17445 0.81402 0.76642 0.33705 0.91429 0.90368 0.74494 -0.08355 -0.28810 0.18206 1.17438 0.81391 0.74442 0.69797 0.77360 0.90145 0.89201 0.00468 0.02145 0.27976 1.17438 0.81404 0.75685 0.54897 0.91347 0.93793 0.76335 0.11633 0.12771 0.19935 1.17441 0.81400 0.76368 0.52946 0.78922 0.90711 0.87184 -0.03674 -0.00036 0.27570 1.17417 0.81433 0.72610 0.72269 0.92510 0.87067 0.94566 0.17707 0.16206 0.23001 0.50312 0.18171 0.50960 0.26111 0.50173 0.23401 0.50172 0.23396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N N C C C C C H H H H 0.481621 -0.190133 -0.195578 -0.187571 -0.191102 0.081930 0.085255 0.534753 -0.303636 -0.352386 -0.088324 -0.747854 0.315163 0.229284 0.264258 0.264320 0.00000 3.11340211e-01 -1.52936357e+00 1.13393822e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7913 -3.8873 0.0029 3.9670 -102.3776 -74.3515 -73.3948 -4.2957 -0.0291 -0.0015 -19.0030 9.0231 9.9799 -4.2957 -0.0291 -0.0015 15.0297 -45.6540 -0.0104 2.4009 -25.1805 0.0407 0.8836 -4.0438 0.0015 -0.0165 -2611.3675 -795.6837 -78.0300 -11.8124 -0.3797 -0.9447 -0.0080 -0.0705 0.0117 -547.6358 -348.9407 -150.4420 0.0011 -0.0518 4.3120 0 -1000.40967 6.932E-9 4.569E-4 -14.1282311,6.7084449,7.4197863,-3.1937727,-0.0216168,-0.0010918 C01 [X(C5H4N2O4S1)] 0.3113402 -1.5293636 0.0011339 @ -0.000001988 -0.000508179 0.000004568 -0.000575222 0.000078199 -0.000175167 -0.000198289 -0.000568224 -0.000178399 0.000448849 0.000410480 0.000283773 0.000196646 -0.000508600 0.000283013 0.001324640 0.000533436 0.000491842 -0.001404023 0.000256149 -0.000790961 -0.000321373 -0.000905780 -0.000029773 -0.000711948 0.000641098 -0.000111741 0.000174580 -0.000190620 0.000040207 0.000877319 0.000506548 0.000189123 -0.000059823 0.000446332 -0.000007301 0.000109638 -0.000039515 0.000001764 -0.000046429 -0.000030518 -0.000002284 0.000095626 -0.000064749 -0.000020004 0.000091797 -0.000056058 0.000021341 184.12949999999995 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000292196 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H4N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.12949999999995 0 1 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26248.inp" -scrdir="/scratch/" chk=000292196-Freq.chk nprocshared=4 mem=3GB #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 000292196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 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 (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| 0.001411 0.000458 0.006117 0.002146 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.754016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.6860377706 136 316 136 48 48 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.979693 0.000000 2.892527 2.295883 0.000000 3.991287 7.025194 6.763762 0.000000 2.957223 6.816444 5.811867 2.298401 0.000000 2.778022 1.295164 1.296920 6.202411 5.696732 0.000000 2.810091 6.234521 5.667413 1.292196 1.295034 5.266235 0.000000 2.722617 2.914586 3.677226 4.275395 4.690878 2.558130 3.756127 0.000000 1.807046 2.351627 2.342322 4.770429 4.481466 1.445474 3.895337 1.404040 0.000000 2.687852 4.310004 4.643211 2.859000 3.652411 3.736233 2.527742 1.437652 2.329280 0.000000 1.795607 4.793887 4.429089 2.345023 2.344805 3.878004 1.450064 2.361446 2.470743 1.388389 0.000000 4.190476 2.885538 4.476243 5.388516 6.131871 3.191593 5.098981 1.507414 2.603480 2.589849 3.787071 0.000000 3.732528 5.145408 5.704236 2.651429 4.106914 4.728702 2.837641 2.239806 3.369065 1.091739 2.180054 2.894917 0.000000 4.850536 3.982234 5.523340 5.189264 6.334343 4.255250 5.170484 2.155351 3.481374 2.683003 4.046251 1.101724 2.543272 0.000000 4.608633 2.666823 4.466519 6.093492 6.724157 3.205738 5.751414 2.165983 2.943635 3.322506 4.417205 1.103851 3.667480 1.797056 0.000000 4.608618 2.665389 4.465618 6.094527 6.725083 3.205737 5.751417 2.165991 2.943647 3.322536 4.417203 1.103851 3.667524 1.797054 1.759864 0.000000 C5H4N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,11,9,7,6,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;;s1s6s8;s8;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 1.6617107 0.5311893 0.4035218 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= 3570 NPrTT= 18408 LenC2= 3260 LenP2D= 11227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.38D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -999.856319757723 -999.930743800602 -0.074424042879 -999.504187972942 0.426555827660 -998.479113041051 1.025074931891 -1000.34225924377 -1.863146202721 -1000.37762823707 -0.035368993294 -1000.39701854414 -0.019390307074 -1000.40488623881 -0.007867694674 -1000.40924739072 -0.004361151905 -1000.40960952060 -0.000362129885 -1000.40962850696 -0.000018986353 -1000.40962969675 -0.000001189792 -1000.40966372615 -0.000034029396 -1000.40966365831 0.000000067839 -1000.40966343334 0.000000224970 -1000.40966372116 -0.000000287826 -1000.40966384408 -0.000000122918 -1000.40966384594 -0.000000001860 -1000.40966384704 -0.000000001095 -1000.40966384714 -0.000000000100 -1000.40966384717 -0.000000000036 -1000.40966384716 0.000000000013 -1000.40966385 22 9.969429608067e+02 -3.913706787425e+03 1.137668125000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689236. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.28D-15 1.96D-09 XBig12= 7.27D+02 1.98D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.28D-15 1.96D-09 XBig12= 8.85D+02 6.67D+00. 48 vectors produced by pass 2 Test12= 8.28D-15 1.96D-09 XBig12= 2.15D+00 2.08D-01. 48 vectors produced by pass 3 Test12= 8.28D-15 1.96D-09 XBig12= 5.83D-03 1.14D-02. 46 vectors produced by pass 4 Test12= 8.28D-15 1.96D-09 XBig12= 2.17D-06 1.53D-04. 17 vectors produced by pass 5 Test12= 8.28D-15 1.96D-09 XBig12= 3.63D-10 2.99D-06. 2 vectors produced by pass 6 Test12= 8.28D-15 1.96D-09 XBig12= 3.33D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 257 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.522 -0.192 124.527 -0.025 -0.003 41.319 396.522 -1.711 406.020 -0.084 -0.022 61.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT431.400S 2018-04-10T07:28:31.000+02:00 -88.19071 -18.83071 -18.83043 -18.82764 -18.82639 -14.24621 -14.24356 -10.03158 -10.02967 -9.99746 -9.98085 -9.93636 -7.79085 -5.81299 -5.80821 -5.80193 -1.14034 -1.13675 -0.98545 -0.98112 -0.88814 -0.79788 -0.76605 -0.72949 -0.68701 -0.62258 -0.54720 -0.53815 -0.51841 -0.50394 -0.49817 -0.49038 -0.47366 -0.46111 -0.44360 -0.41911 -0.40638 -0.38801 -0.37621 -0.37037 -0.29798 -0.29330 -0.28654 -0.28543 -0.28368 -0.27942 -0.26947 -0.26383 -0.18548 -0.14678 -0.07849 -0.06465 -0.02532 -0.01666 0.03659 0.05158 0.07287 0.09594 0.10293 0.12156 0.13364 0.14225 0.16259 0.16809 0.18000 0.20480 0.21948 0.23253 0.25376 0.25485 0.28694 0.28833 0.30137 0.31740 0.33834 0.35367 0.35797 0.38156 0.38399 0.41397 0.42615 0.44295 0.45949 0.47480 0.49079 0.50132 0.51832 0.52090 0.52775 0.54167 0.56599 0.59394 0.61051 0.64913 0.65003 0.66991 0.69473 0.70531 0.71282 0.75315 0.78378 0.80770 0.82649 0.84399 0.86980 0.88342 0.89317 0.97075 0.99209 1.04412 1.04984 1.09616 1.25205 1.26628 1.29331 1.37783 1.51175 1.52904 1.69905 1.72634 5.02637 5.06682 5.16945 7.43668 22.26778 22.42144 22.56458 22.58982 22.67763 31.28213 31.33280 41.41740 41.42423 41.51634 41.53162 191.70873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N N C C C C C H H H H 0.481619 -0.190136 -0.195582 -0.187563 -0.191104 0.081936 0.085246 0.534726 -0.303643 -0.352351 -0.088313 -0.747861 0.315158 0.229285 0.264260 0.264323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O N N C C C C C 0.481619 -0.190136 -0.195582 -0.187563 -0.191104 0.081936 0.085246 0.534726 -0.303643 -0.037192 -0.088313 0.010007 0.00000 3.40957405e-01 1.52303988e+00 -1.13442737e-03 1.64522404e+02 -1.91683295e-01 1.24527394e+02 -2.46138431e-02 -3.04303599e-03 4.13193663e+01 -7.3572 -5.7709 -0.0018 -0.0007 0.0026 8.9516 64.1282 71.4846 99.8887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.1135 71.4298 99.8861 131.2949 136.4652 188.1768 212.9006 280.8149 294.7201 309.8636 428.3654 440.1426 440.4337 492.5197 562.2881 585.9188 675.7677 679.2475 694.0000 725.6236 738.2545 894.5626 934.6243 1018.6292 1037.9414 1054.6185 1083.1076 1194.4237 1207.1872 1231.5758 1333.7042 1355.2074 1377.3812 1409.2855 1445.6096 1451.6207 1471.7479 1544.8689 3002.4163 3083.7810 3114.1972 3200.9096 6.6348 9.7650 12.8297 1.1328 13.3595 4.2069 6.3950 7.3145 13.9885 4.2738 12.6959 14.0189 7.4021 7.6147 5.7016 3.4805 11.0684 7.7372 10.8415 9.1453 10.7404 1.3488 3.8651 1.9284 1.5224 7.0046 4.7072 2.5414 3.5367 8.1677 8.6192 14.0945 3.9154 1.2640 6.4520 1.0435 1.2587 6.9442 1.0368 1.0961 1.1015 1.0961 0.0161 0.0294 0.0754 0.0115 0.1466 0.0878 0.1708 0.3398 0.7159 0.2418 1.3726 1.6001 0.8460 1.0883 1.0621 0.7040 2.9780 2.1033 3.0765 2.8371 3.4489 0.6360 1.9892 1.1789 0.9664 4.5901 3.2535 2.1362 3.0367 7.2991 9.0331 15.2514 4.3765 1.4791 7.9441 1.2956 1.6063 9.7646 5.5066 6.1416 6.2938 6.6167 0.3651 2.0166 3.1550 1.0229 5.4995 0.0389 0.8178 1.3193 1.0366 2.6289 3.1152 3.5085 0.8664 1.0638 0.9371 8.4668 3.2220 2.5947 13.2135 11.2828 24.5623 20.7963 8.9212 7.1417 11.0359 8.9773 1.9329 322.1709 264.5400 47.1208 111.5502 62.2675 133.8042 1.6552 5.2941 16.6440 9.2755 35.1509 2.6977 3.3807 17.1264 3.3472 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.43 0.00 0.00 -0.35 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.54 -0.30 0.24 0.13 0.30 -0.24 0.13 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 0.55 0.00 0.00 -0.37 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 0.00 -0.13 0.00 0.00 -0.49 -0.12 0.16 -0.15 0.12 -0.16 -0.15 0.00 0.00 0.40 0.00 0.00 -0.09 0.00 0.00 -0.37 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 0.22 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.45 -0.08 0.24 -0.08 0.08 -0.24 -0.08 0.00 0.00 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