Gaussian 09 GINC-KIMIK2070 CBGUSER 000224371 EM64L-G09RevD.01 2-Dec-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 180.14079999999996 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19786.inp" -scrdir="/scratch/" chk=000224371.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 000224371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 14 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 11 11 11 12 12 12 7 10 9 11 8 9 8 10 10 19 20 8 9 13 12 14 15 16 17 18 1.7969 1.8207 1.3702 1.4679 1.1953 1.2044 1.4182 1.3176 1.3565 1.0146 1.008 1.5743 1.5031 1.1209 1.5123 1.1057 1.1042 1.0964 1.1012 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 10 10 19 1 1 1 8 8 9 3 3 5 2 2 4 1 1 5 2 2 2 12 12 14 11 11 11 16 16 17 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 10 19 20 20 8 9 13 9 13 13 5 7 7 4 7 7 5 6 6 12 14 15 14 15 15 16 17 18 17 18 18 91.0311 117.9531 115.4167 119.8126 121.6202 117.152 106.9035 107.1092 111.4672 111.6207 108.2398 111.433 125.6601 122.6228 111.7125 123.751 107.653 128.5813 114.6308 118.4347 126.8524 109.7461 100.4369 108.3769 113.4534 112.9336 111.0695 111.5949 111.4315 111.6295 107.4087 107.7039 106.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 10 10 10 7 7 11 11 9 9 9 10 10 8 8 19 19 20 20 1 1 9 9 13 13 1 1 8 8 13 13 2 2 2 14 14 14 15 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 10 10 9 9 11 11 11 8 8 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 9 13 5 6 4 7 12 14 15 3 7 1 6 1 5 1 5 3 5 3 5 3 5 2 4 2 4 2 4 16 17 18 16 17 18 16 17 18 4.9553 -114.8116 123.0557 -4.391 178.6785 4.2311 -177.0546 75.4225 -164.835 -48.323 -177.1808 2.0449 2.0104 178.6368 -177.2509 6.2365 -11.2152 172.2722 174.2388 -5.0143 -68.9409 111.806 54.0482 -125.2049 -118.2148 60.4177 125.0896 -56.2779 3.9393 -177.4282 170.2068 -69.7241 49.6241 58.7662 178.8353 -61.8165 -68.7563 51.3128 170.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3929 LenP2D= 13286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00363 0.00541 0.00751 0.01602 0.01972 0.02057 0.02270 0.03201 0.03851 0.04294 0.05093 0.05399 0.05673 0.05753 0.05867 0.06690 0.08018 0.11761 0.13712 0.14780 0.15634 0.15989 0.16003 0.16034 0.16091 0.18548 0.21214 0.21953 0.23823 0.24810 0.24951 0.25093 0.25263 0.25490 0.27122 0.27993 0.31096 0.31672 0.33014 0.33228 0.33308 0.33730 0.34070 0.35087 0.37274 0.40890 0.45244 0.46996 0.50718 0.54275 0.59307 0.89048 1.03483 RFO step: Lambda=-2.17826375D-07. 1 2 3 0.00139771 0.00000146 0.00000000 0.00000324 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.55268 3.52177 2.62451 2.83762 2.36172 2.36036 2.65385 2.49697 2.56599 1.92712 1.92344 3.00968 2.89031 2.07808 2.89155 2.08107 2.08671 2.08958 2.08375 2.08436 1.52263 2.02992 1.98443 2.06534 2.12780 2.08920 1.86660 1.95341 1.91549 1.90623 1.89918 1.92144 2.20793 2.09461 1.98054 2.18099 1.90374 2.19801 2.06716 2.06054 2.15542 1.92541 1.80248 1.89027 1.96183 1.94997 1.92724 1.91133 1.93654 1.93620 1.88859 1.89297 1.89706 0.06680 -2.02022 2.12422 -0.05567 3.09751 0.09641 -3.01477 1.45660 -2.72647 -0.68254 -3.11876 0.03931 0.01919 -3.13466 3.13583 0.00644 -0.05041 3.10339 3.08075 -0.07614 -1.08529 2.04101 1.01268 -2.14420 -2.30328 0.86910 1.91633 -1.19448 -0.16792 3.00446 3.06554 -1.13397 0.97665 1.06407 -3.13545 -1.02483 -1.11393 0.96975 3.08036 -0.00014 0.00009 0.00002 -0.00006 -0.00001 -0.00003 -0.00009 -0.00003 -0.00002 -0.00001 -0.00006 -0.00001 -0.00013 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00007 0.00000 0.00006 -0.00006 -0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00023 0.00015 0.00012 -0.00004 0.00002 0.00005 -0.00001 0.00003 0.00006 -0.00002 -0.00012 -0.00002 -0.00025 0.00019 0.00006 0.00008 -0.00004 -0.00001 -0.00013 -0.00009 0.00014 0.00023 0.00003 -0.00011 -0.00003 0.00014 -0.00006 0.00008 0.00009 -0.00035 0.00006 0.00016 -0.00001 -0.00008 0.00009 0.00003 -0.00013 0.00005 -0.00018 -0.00007 0.00025 0.00004 -0.00009 -0.00002 -0.00003 0.00008 0.00000 -0.00038 0.00008 0.00008 0.00017 -0.00008 0.00013 -0.00020 0.00021 -0.00012 0.00026 -0.00005 0.00005 0.00023 0.00021 0.00015 0.00009 -0.00015 0.00003 -0.00022 0.00011 -0.00050 -0.00083 -0.00039 -0.00072 0.00032 0.00015 0.00018 0.00001 0.00022 0.00005 -0.00041 -0.00023 -0.00016 0.00002 -0.00013 0.00005 -0.00100 -0.00098 -0.00071 -0.00090 -0.00088 -0.00061 -0.00094 -0.00092 -0.00065 -0.00053 0.00030 0.00002 -0.00018 -0.00007 -0.00005 -0.00007 -0.00013 -0.00009 0.00000 0.00001 0.00024 -0.00007 -0.00017 -0.00005 -0.00002 0.00004 0.00006 -0.00003 0.00000 -0.00004 -0.00021 -0.00003 0.00003 -0.00017 0.00012 0.00008 0.00022 -0.00008 -0.00005 -0.00020 0.00001 -0.00005 0.00014 -0.00009 -0.00035 0.00008 0.00027 -0.00003 -0.00011 0.00013 0.00010 0.00010 0.00006 -0.00008 -0.00014 -0.00002 -0.00002 0.00003 -0.00024 0.00019 -0.00004 0.00009 0.00101 0.00089 0.00078 -0.00092 -0.00090 -0.00035 -0.00027 -0.00075 -0.00074 -0.00068 0.00054 0.00047 0.00041 0.00040 -0.00048 -0.00046 -0.00102 -0.00100 -0.00116 -0.00110 -0.00088 -0.00081 -0.00101 -0.00094 0.00020 0.00030 -0.00001 0.00009 0.00026 0.00036 -0.00204 -0.00180 -0.00183 -0.00218 -0.00194 -0.00197 -0.00198 -0.00174 -0.00178 -0.00076 0.00044 0.00015 -0.00023 -0.00005 0.00000 -0.00009 -0.00010 -0.00003 -0.00001 -0.00011 0.00022 -0.00032 0.00003 0.00000 0.00006 0.00000 0.00005 -0.00016 -0.00008 0.00010 0.00002 0.00001 -0.00008 -0.00020 0.00026 0.00002 0.00030 0.00001 -0.00040 -0.00013 0.00018 -0.00006 0.00006 0.00000 -0.00031 -0.00004 0.00034 -0.00021 -0.00017 0.00038 0.00014 0.00001 0.00005 -0.00011 -0.00006 -0.00002 -0.00040 0.00011 -0.00016 0.00036 -0.00011 0.00021 0.00081 0.00111 0.00067 -0.00066 -0.00096 -0.00030 -0.00004 -0.00054 -0.00059 -0.00059 0.00039 0.00050 0.00019 0.00050 -0.00099 -0.00130 -0.00141 -0.00172 -0.00084 -0.00095 -0.00070 -0.00080 -0.00079 -0.00090 -0.00021 0.00007 -0.00017 0.00011 0.00013 0.00041 -0.00304 -0.00278 -0.00254 -0.00308 -0.00282 -0.00258 -0.00292 -0.00266 -0.00243 3.55192 3.52222 2.62465 2.83739 2.36167 2.36036 2.65376 2.49687 2.56596 1.92710 1.92333 3.00989 2.88999 2.07811 2.89155 2.08113 2.08671 2.08964 2.08359 2.08428 1.52272 2.02994 1.98444 2.06525 2.12760 2.08946 1.86662 1.95371 1.91550 1.90584 1.89905 1.92162 2.20787 2.09467 1.98053 2.18068 1.90370 2.19835 2.06696 2.06037 2.15580 1.92555 1.80249 1.89032 1.96172 1.94991 1.92722 1.91093 1.93665 1.93604 1.88895 1.89286 1.89727 0.06761 -2.01911 2.12488 -0.05633 3.09655 0.09610 -3.01481 1.45606 -2.72706 -0.68313 -3.11837 0.03981 0.01938 -3.13415 3.13484 0.00515 -0.05182 3.10168 3.07991 -0.07708 -1.08598 2.04021 1.01189 -2.14510 -2.30350 0.86916 1.91616 -1.19437 -0.16779 3.00487 3.06250 -1.13675 0.97411 1.06099 -3.13826 -1.02741 -1.11685 0.96708 3.07794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000034 0.006225 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.264321e-07 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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 11 11 11 12 12 12 7 10 9 11 8 9 8 10 10 19 20 8 9 13 12 14 15 16 17 18 1.88 1.8636 1.3888 1.5016 1.2498 1.249 1.4044 1.3213 1.3579 1.0198 1.0178 1.5927 1.5295 1.0997 1.5301 1.1013 1.1042 1.1058 1.1027 1.103 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 9 8 10 10 19 1 1 1 8 8 9 3 3 5 2 2 4 1 1 5 2 2 2 12 12 14 11 11 11 16 16 17 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 10 19 20 20 8 9 13 9 13 13 5 7 7 4 7 7 5 6 6 12 14 15 14 15 15 16 17 18 17 18 18 87.2401 116.3058 113.6994 118.335 121.9137 119.7021 106.9484 111.9222 109.7497 109.2192 108.8149 110.0905 126.5048 120.0123 113.4763 124.9617 109.0762 125.9367 118.4396 118.0605 123.4963 110.318 103.2743 108.3047 112.4049 111.7251 110.4229 109.5112 110.9556 110.9361 108.208 108.4592 108.6933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 7 7 11 11 9 9 9 10 10 8 8 19 19 20 20 1 1 9 9 13 13 1 1 8 8 13 13 2 2 2 14 14 14 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 7 7 7 10 10 9 9 11 11 11 8 8 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 8 9 13 5 6 4 7 12 14 15 3 7 1 6 1 5 1 5 3 5 3 5 3 5 2 4 2 4 2 4 16 17 18 16 17 18 16 17 3.8274 -115.7499 121.7086 -3.1896 177.474 5.5238 -172.7335 83.4569 -156.2153 -39.1068 -178.6918 2.2522 1.0996 -179.6026 179.6696 0.3693 -2.8885 177.8112 176.514 -4.3623 -62.1823 116.9414 58.0225 -122.8538 -131.9683 49.7956 109.7974 -68.4386 -9.6211 172.1429 175.6426 -64.9717 55.9578 60.9665 -179.6478 -58.7183 -63.8233 55.5624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.14079999999996 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.572692 0.000000 3.863673 3.802326 0.000000 3.159702 2.271938 3.639961 0.000000 2.655289 4.638327 2.327406 3.725645 0.000000 2.739832 6.000906 4.688317 4.838437 2.391640 0.000000 1.796939 2.320813 2.436423 2.442909 2.478234 3.896174 0.000000 2.711525 3.505337 1.195346 3.087296 1.418226 3.620182 1.574271 0.000000 2.660393 1.370235 3.105187 1.204350 3.477638 4.795675 1.503142 2.545895 0.000000 1.820669 4.753815 3.442965 3.771657 1.317616 1.356453 2.581002 2.313340 3.568488 0.000000 4.826540 1.467910 4.916461 2.744662 5.864997 7.181242 3.709923 4.756184 2.432688 5.987932 0.000000 5.724449 2.437624 4.786584 3.158043 6.134468 7.775050 4.340351 4.949814 3.081287 6.537149 1.512348 0.000000 2.441258 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22734 0.97764 1.00772 1.08681 0.82785 1.79229 1.79889 1.80558 0.21161 0.21056 0.20943 0.62413 0.70918 0.79560 0.38525 0.57368 0.74061 1.13237 0.85929 0.95220 0.87833 0.99400 1.22115 1.22184 0.14215 0.42939 0.41453 1.13246 0.85918 0.98048 0.81800 1.23147 1.14127 1.03467 0.36137 0.29384 0.27201 1.13245 0.85920 0.97619 0.82400 1.29794 1.04899 1.06536 0.42355 0.31049 0.23669 1.15968 0.83043 0.88104 0.71035 0.97898 1.04157 0.93268 0.12351 0.19125 0.13716 1.15905 0.83137 0.82544 0.70549 1.00366 1.05983 1.09927 0.21924 0.27089 0.35183 1.17428 0.81393 0.71519 0.84421 0.88108 0.88061 0.90372 0.13211 0.18450 0.25934 1.17456 0.81400 0.79577 0.27210 0.84600 0.84350 0.80406 0.14308 0.12971 0.08317 1.17451 0.81397 0.80429 0.16995 0.85538 0.78461 0.85125 -0.02546 0.11783 0.09145 1.17452 0.81427 0.78516 0.40373 0.85705 0.86147 0.81244 0.09254 0.19465 0.15060 1.17442 0.81420 0.75357 0.59204 0.71623 0.93954 0.93137 0.07121 0.11439 0.15501 1.17419 0.81440 0.72737 0.67250 0.92764 0.87443 0.93617 0.21021 0.12536 0.21974 0.49301 0.16267 0.51468 0.26243 0.51155 0.25967 0.51032 0.26627 0.50829 0.23127 0.50895 0.25372 0.48565 0.16367 0.49287 0.16908 -1.3090 3.4533 2.6804 4.5632 -47.2293 -80.8692 -81.7709 -3.0047 -9.5938 -2.3120 22.7272 -10.9127 -11.8145 -3.0047 -9.5938 -2.3120 -49.8092 -97.2825 38.4111 1.0083 -15.8169 55.1375 -13.5716 -16.9601 20.0672 -0.9686 -1895.5750 -567.9846 -415.8230 36.9587 -141.3137 39.0141 -72.8397 -12.2283 -84.3779 -491.7349 -450.8327 -162.4486 9.2268 -14.7971 -3.4261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.877753 0.000000 3.992496 3.520836 0.000000 3.251964 2.340312 3.673884 0.000000 2.750372 4.627743 2.371147 3.821554 0.000000 2.774478 6.154448 4.702798 4.921257 2.360105 0.000000 1.880000 2.378374 2.467721 2.478275 2.508143 3.908311 0.000000 2.795821 3.407347 1.249768 3.151653 1.404355 3.576613 1.592652 0.000000 2.832102 1.388831 3.033717 1.249048 3.533123 4.899677 1.529486 2.545507 0.000000 1.863642 4.859234 3.475619 3.855797 1.321338 1.357862 2.582665 2.282508 3.653630 0.000000 5.160737 1.501604 4.570300 2.791025 5.828416 7.350028 3.779613 4.637279 2.456027 6.101688 0.000000 6.020632 2.488331 4.374790 3.356131 6.011095 7.825182 4.428384 4.794432 3.196236 6.567692 1.530144 0.000000 2.478078 2.385660 2.771083 3.336124 3.237493 4.642794 1.099675 2.208058 2.168898 3.351894 3.886468 4.614648 0.000000 5.769374 2.055958 5.312441 3.777969 6.654822 8.148040 4.423093 5.409704 3.279889 6.882907 1.101252 2.199687 4.284100 0.000000 5.128002 2.125017 5.139780 2.475799 6.031594 7.282485 4.066873 5.011617 2.587321 6.138949 1.104240 2.193523 4.377365 1.811290 0.000000 7.006577 3.443358 5.438584 4.164814 7.057494 8.817794 5.488959 5.876500 4.175930 7.591802 2.166622 1.105760 5.676019 2.543928 2.554029 0.000000 5.743755 2.792642 3.924923 2.885966 5.413381 7.227114 4.222303 4.331327 3.005434 6.034080 2.182679 1.102671 4.641136 3.112747 2.522294 1.789012 0.000000 6.291225 2.720545 4.094909 4.031194 6.052540 8.057083 4.529839 4.738308 3.588628 6.747671 2.182680 1.102996 4.520653 2.550103 3.109027 1.792109 1.792233 0.000000 3.721974 6.846131 4.928758 5.555915 2.579215 1.019786 4.611383 3.955107 5.587063 2.048954 8.008829 8.326852 5.349068 8.855483 7.974228 9.315437 7.644375 8.515036 0.000000 2.881012 6.564116 5.553482 5.285755 3.279446 1.017842 4.389387 4.364961 5.314495 2.083519 7.741301 8.367047 5.084859 8.493055 7.575679 9.331220 7.817742 8.671790 1.761983 0.000000 1.7005368 0.4764397 0.4190186 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3918 LenP2D= 13200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.87D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -965.572102833546 -964.977483884463 0.594618949083 -965.537154634105 -0.559670749642 -965.809919496378 -0.272764862272 -965.848050164476 -0.038130668098 -965.893339817865 -0.045289653389 -965.897741687752 -0.004401869887 -965.898572353142 -0.000830665391 -965.898619428584 -0.000047075442 -965.898621444744 -0.000002016159 -965.898622754975 -0.000001310231 -965.898662862663 -0.000040107689 -965.898662987662 -0.000000124998 -965.898662954880 0.000000032782 -965.898662997053 -0.000000042173 -965.898662999421 -0.000000002367 -965.898662999479 -0.000000000058 -965.898662999490 -0.000000000011 -965.898662999498 -0.000000000008 -965.898662999 19 9.630950583533e+02 -3.897745677172e+03 1.157714797602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14983606e-01 1.35864257e+00 1.05453997e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014496504 0.040896313 0.021597593 0.000758146 0.011053688 -0.016498703 0.037015505 -0.051050682 -0.052175137 -0.005241228 -0.039592073 0.057945076 -0.012800135 -0.010821424 0.002296003 0.001205566 -0.007578337 -0.000167198 0.004172644 -0.000523797 -0.022019291 -0.043015153 0.044096999 0.049732253 0.009032528 0.027087669 -0.046616463 0.006891580 -0.008436538 -0.013031653 0.005646204 0.009931594 -0.000326861 0.001962935 -0.012239917 -0.000147477 -0.002038607 -0.006806085 0.011971855 0.004436387 -0.003575480 0.005238358 0.002718565 -0.000622705 0.000920141 0.005476570 0.001133813 0.002325860 -0.001064390 0.000285847 0.002031394 0.000602922 0.002437769 -0.003973802 -0.001327515 -0.004805325 -0.003826500 0.000063981 0.009128670 0.004724551 0.057945076 0.020633280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.915501673825 -965.915759564032 -0.000257890207 -965.915737486246 0.000022077787 -965.915762888157 -0.000025401911 -965.915763574245 -0.000000686088 -965.915846107471 -0.000082533226 -965.915846327484 -0.000000220012 -965.915846215084 0.000000112400 -965.915846368517 -0.000000153433 -965.915846380013 -0.000000011496 -965.915846380192 -0.000000000179 -965.915846380274 -0.000000000082 -965.915846380278 -0.000000000004 -965.915846380318 -0.000000000039 -965.915846380 14 9.623591182582e+02 -3.870409223038e+03 1.144602009117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125038 -18.815870 -18.770813 -18.761611 -14.067673 -14.015298 -10.044037 -10.036556 -10.023559 -9.969845 -9.961202 -9.893330 -7.726080 -5.748871 -5.744997 -5.735234 -1.017849 -0.971316 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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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22728 0.97848 1.00733 1.09180 0.84150 1.79163 1.79623 1.80656 0.21200 0.21116 0.20956 0.61102 0.67179 0.80400 0.40485 0.55061 0.79776 1.13244 0.85923 0.95601 0.89356 0.97680 1.22646 1.20307 0.15103 0.44992 0.40257 1.13256 0.85911 0.98257 0.84787 1.19500 1.15695 1.01317 0.35508 0.32648 0.30661 1.13255 0.85913 0.97964 0.84684 1.30507 1.02253 1.04559 0.44231 0.34687 0.23026 1.15971 0.83039 0.88609 0.71188 0.96411 1.04561 0.93769 0.08222 0.18670 0.17421 1.15906 0.83137 0.82501 0.71229 0.99724 1.03945 1.11792 0.21308 0.25030 0.38987 1.17440 0.81392 0.71729 0.84525 0.84911 0.86438 0.89748 0.12694 0.17132 0.25952 1.17463 0.81402 0.79716 0.29732 0.84103 0.83756 0.77785 0.11303 0.13999 0.10640 1.17463 0.81400 0.80529 0.20592 0.84364 0.75261 0.84234 -0.02671 0.14147 0.07710 1.17460 0.81422 0.78543 0.42118 0.85113 0.85879 0.79155 0.07198 0.19572 0.15706 1.17446 0.81419 0.75239 0.60868 0.70838 0.92525 0.93650 0.07728 0.10989 0.15719 1.17422 0.81441 0.72787 0.67645 0.92445 0.86132 0.93534 0.20571 0.11580 0.21999 0.50210 0.16672 0.51575 0.25773 0.51025 0.25404 0.50667 0.27858 0.50776 0.23785 0.50767 0.25515 0.48223 0.16345 0.48731 0.17027 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C H H H H H H H H 0.245351 -0.251101 -0.175378 -0.210787 0.021387 -0.535588 -0.719607 0.101001 0.369705 -0.121663 -0.264221 -0.655566 0.331173 0.226518 0.235707 0.214750 0.254390 0.237180 0.354323 0.342426 0.00000 -8.24085082e-01 1.21824574e+00 7.70201236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0946 3.0965 1.9577 4.2199 -42.7482 -79.9442 -83.8813 -2.3486 -7.6148 -3.1453 26.1097 -11.0863 -15.0234 -2.3486 -7.6148 -3.1453 -58.6565 -110.6744 20.7131 -0.6046 -22.7945 46.2005 -12.4558 -27.6212 15.3479 -2.3138 -1858.8969 -629.8618 -389.1197 58.8103 -106.0414 62.6700 -74.3715 20.9014 -84.4602 -508.0565 -471.8116 -168.1405 7.6995 -2.5511 7.5741 0 -965.9158464 5.935E-9 6.419E-5 19.4119249,-8.2423655,-11.1695594,-1.7461445,-5.661388,-2.3384704 C01 [X(C6H8N2O3S1)] -0.8240851 1.2182457 0.7702012 @ 0.000139828 -0.000003932 -0.000084740 0.000094357 -0.000028689 0.000022120 -0.000005971 0.000006629 -0.000002768 0.000055899 -0.000000802 -0.000032326 0.000140371 0.000063515 0.000001067 -0.000038519 0.000060740 0.000089040 0.000055470 0.000062998 0.000131694 -0.000061929 -0.000018737 0.000069804 -0.000221092 -0.000002417 -0.000028868 -0.000160381 -0.000146208 -0.000058461 -0.000038357 0.000014091 -0.000003894 -0.000075416 -0.000099458 -0.000006402 -0.000020736 0.000022314 -0.000025303 0.000021144 0.000011683 -0.000004262 -0.000018206 -0.000011277 -0.000008509 0.000029024 0.000044852 -0.000026245 0.000030494 0.000044511 -0.000009005 -0.000003831 0.000016235 0.000030237 0.000015924 0.000008705 -0.000036044 0.000061927 -0.000044754 -0.000017135 180.14079999999996 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000224371 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20382.inp" -scrdir="/scratch/" chk=000224371-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 000224371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 14 12 12 12 12 12 12 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 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 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 (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| 0.000192 0.000068 0.021110 0.007160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.763652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.5322723764 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.877753 0.000000 3.992497 3.520836 0.000000 3.251964 2.340311 3.673885 0.000000 2.750372 4.627742 2.371147 3.821554 0.000000 2.774478 6.154447 4.702798 4.921258 2.360105 0.000000 1.880000 2.378373 2.467721 2.478275 2.508143 3.908311 0.000000 2.795820 3.407346 1.249769 3.151653 1.404355 3.576613 1.592652 0.000000 2.832102 1.388830 3.033718 1.249048 3.533122 4.899677 1.529486 2.545507 0.000000 1.863642 4.859233 3.475619 3.855797 1.321338 1.357863 2.582665 2.282508 3.653630 0.000000 5.160738 1.501604 4.570300 2.791025 5.828416 7.350028 3.779612 4.637279 2.456027 6.101688 0.000000 6.020632 2.488331 4.374790 3.356131 6.011095 7.825182 4.428383 4.794433 3.196235 6.567692 1.530143 0.000000 2.478078 2.385660 2.771083 3.336124 3.237492 4.642794 1.099675 2.208057 2.168898 3.351893 3.886468 4.614648 0.000000 5.769374 2.055959 5.312441 3.777969 6.654821 8.148040 4.423092 5.409704 3.279889 6.882906 1.101252 2.199687 4.284100 0.000000 5.128002 2.125017 5.139780 2.475799 6.031593 7.282485 4.066873 5.011617 2.587321 6.138949 1.104241 2.193524 4.377365 1.811290 0.000000 7.006577 3.443358 5.438584 4.164813 7.057493 8.817794 5.488958 5.876500 4.175929 7.591801 2.166622 1.105760 5.676019 2.543928 2.554029 0.000000 5.743754 2.792641 3.924923 2.885966 5.413380 7.227114 4.222302 4.331326 3.005433 6.034079 2.182678 1.102671 4.641135 3.112746 2.522294 1.789012 0.000000 6.291225 2.720545 4.094909 4.031194 6.052540 8.057084 4.529838 4.738308 3.588628 6.747671 2.182679 1.102996 4.520653 2.550103 3.109027 1.792109 1.792233 0.000000 3.721973 6.846130 4.928758 5.555915 2.579215 1.019785 4.611382 3.955106 5.587063 2.048954 8.008829 8.326852 5.349067 8.855482 7.974227 9.315437 7.644374 8.515036 0.000000 2.881012 6.564115 5.553482 5.285755 3.279446 1.017842 4.389387 4.364960 5.314495 2.083519 7.741301 8.367047 5.084858 8.493054 7.575678 9.331219 7.817741 8.671790 1.761983 0.000000 C6H8N2O3S 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 0 180.14079999999996 AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/CRV:4.3,5.3,6.3,8.2,9.1,10.1/rA:20SOO1O1N2NCC3C3C3CCHHHHHHHH/rB:;;;;;s1;s3s5s7;s2s4s7;s1s5s6;s2;s11;s7;s11;s11;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.7005368 0.4764397 0.4190186 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= 4278 NPrTT= 21596 LenC2= 3918 LenP2D= 13200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.87D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -965.581408366071 -964.768587794334 0.812820571736 -965.455963581223 -0.687375786889 -965.773560411466 -0.317596830243 -965.859778719029 -0.086218307563 -965.906081516572 -0.046302797543 -965.914209662299 -0.008128145727 -965.915767898532 -0.001558236233 -965.915856881132 -0.000088982600 -965.915866848797 -0.000009967665 -965.915868343708 -0.000001494911 -965.915835002488 0.000033341221 -965.915835146674 -0.000000144186 -965.915835097700 0.000000048974 -965.915835219518 -0.000000121818 -965.915835240065 -0.000000020547 -965.915835240579 -0.000000000514 -965.915835240606 -0.000000000027 -965.915835240630 -0.000000000023 -965.915835240614 0.000000000016 -965.915835241 20 9.623591590794e+02 -3.870409243542e+03 1.144601976845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 2.52D+02 9.16D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 8.51D+01 3.30D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 6.32D-01 9.65D-02. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 3.47D-04 2.00D-03. 46 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 9.85D-08 3.11D-05. 8 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 7.78D-12 3.46D-07. 3 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 1.92D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.861 -10.616 101.657 15.272 1.686 71.862 254.722 -49.915 231.831 49.343 -1.336 145.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.400S Sat Dec 2 13:09:47 2017 -88.12504 -18.81586 -18.77080 -18.76162 -14.06767 -14.01531 -10.04403 -10.03656 -10.02356 -9.96984 -9.96121 -9.89334 -7.72608 -5.74888 -5.74500 -5.73524 -1.01784 -0.97132 -0.94151 -0.92306 -0.85272 -0.75638 -0.70670 -0.66678 -0.61487 -0.58085 -0.54761 -0.51464 -0.49757 -0.47657 -0.47061 -0.42854 -0.41135 -0.40625 -0.39043 -0.38708 -0.37432 -0.36247 -0.35153 -0.34326 -0.33454 -0.32698 -0.30045 -0.26525 -0.25312 -0.24973 -0.24097 -0.23043 -0.22314 -0.08692 -0.07416 -0.03831 -0.00280 0.01328 0.03841 0.06080 0.09028 0.09506 0.10309 0.11169 0.13613 0.14304 0.15797 0.16634 0.17287 0.18744 0.19641 0.20444 0.21542 0.23288 0.23710 0.25723 0.27126 0.27755 0.29231 0.30215 0.31103 0.32194 0.33390 0.34084 0.35074 0.36968 0.38787 0.40467 0.41808 0.43256 0.43888 0.45492 0.46027 0.47483 0.49700 0.51557 0.51967 0.54211 0.56095 0.58708 0.62039 0.63751 0.65101 0.68658 0.70002 0.73138 0.76039 0.77905 0.81628 0.83697 0.83999 0.85125 0.87049 0.88961 0.89582 0.90165 0.94036 0.97947 1.00312 1.02166 1.06131 1.07087 1.08932 1.09834 1.12844 1.21037 1.29473 1.32041 1.39102 1.62692 1.70486 1.73437 5.09776 5.10594 5.18661 7.38087 22.32582 22.39436 22.47826 22.48666 22.58029 22.61200 31.40765 31.49715 41.49178 41.51942 41.55610 191.62700 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 S O O O N N C C C C C C H H H H H H H H 0.245364 -0.251111 -0.175360 -0.210849 0.021488 -0.535627 -0.719355 0.100851 0.369792 -0.121754 -0.264358 -0.655494 0.331100 0.226546 0.235722 0.214750 0.254371 0.237174 0.354322 0.342428 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 N N C C C C C C 0.245364 -0.251111 -0.175360 -0.210849 0.021488 0.161123 -0.388254 0.100851 0.369792 -0.121754 0.197910 0.050801 0.00000 9.21143495e-01 -1.37936798e+00 -7.01060310e-02 1.47861446e+02 -1.06156150e+01 1.01656860e+02 1.52716822e+01 1.68637628e+00 7.18618936e+01 -8.1557 -4.2519 -0.0011 -0.0008 0.0008 7.0699 27.3593 39.1083 57.3512 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 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