Gaussian 09 GINC-KIMIK2068 CBGUSER 000014119 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.17749999999995 0 1 AuxInfo=1/0/N:14,11,10,9,8,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s9s10;s1s8;s2s3s4;s4;s8;s9;s10;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20891.inp" -scrdir="/scratch/" chk=000014119.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 14 14 14 6 12 7 13 13 13 14 20 6 7 8 9 10 12 15 11 16 11 17 18 19 21 22 23 1.7244 1.7044 1.372 1.4038 1.2274 1.3797 1.4444 1.0153 1.3983 1.4159 1.4354 1.4087 1.3975 1.3747 1.083 1.3962 1.0863 1.3876 1.087 1.0867 1.0808 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 13 14 6 6 7 1 1 5 2 2 5 5 5 12 6 6 11 7 7 11 9 9 10 1 1 8 2 2 3 4 4 4 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 14 20 20 7 8 8 5 9 9 5 10 10 12 15 15 11 16 16 11 17 17 10 18 18 8 19 19 3 4 4 21 22 23 22 23 23 92.4875 114.5371 123.5572 118.2238 118.219 118.2078 111.2234 130.5688 111.3575 127.1136 121.5289 121.0425 118.5491 120.4084 112.8953 124.3447 122.7599 118.8956 120.9794 120.1249 120.3193 120.1524 119.5282 120.64 119.5544 119.8056 112.0363 120.4746 127.4891 124.0524 110.3398 125.6077 108.1807 108.1745 111.4214 109.3052 109.8552 109.8524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 12 12 6 6 13 13 7 7 14 14 20 20 13 13 13 20 20 20 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 7 7 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 5 9 8 19 5 10 3 4 2 3 2 3 21 22 23 21 22 23 1 9 1 9 2 10 2 10 12 15 12 15 11 16 11 16 11 17 11 17 1 19 1 19 10 18 10 18 9 18 9 18 0.0013 -179.9944 -0.0111 179.9899 -90.0085 89.9999 -0.1259 179.9986 179.9992 0.1261 -0.0946 -179.9677 -121.4556 120.2464 -0.6009 58.6382 -59.6599 179.4929 -179.9914 0.0045 0.0084 -179.9957 -179.9815 0.0099 0.0187 -179.9898 -0.0169 179.9959 179.9829 -0.0044 179.9936 -0.0089 -0.0017 179.9959 179.9642 0.0417 -0.0274 -179.9499 0.0179 -179.9832 -179.9946 0.0043 -0.0158 179.9989 179.9866 0.0014 0.0304 -179.9844 179.9534 -0.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5178 LenP2D= 17459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00569 0.01007 0.01241 0.01735 0.01785 0.01900 0.01935 0.02012 0.02052 0.02145 0.02169 0.02194 0.02214 0.02305 0.02930 0.03354 0.06663 0.07266 0.07838 0.11463 0.13721 0.14857 0.15688 0.15842 0.15975 0.16002 0.16133 0.16318 0.16832 0.19605 0.20346 0.20713 0.22157 0.22769 0.23197 0.23843 0.25135 0.25709 0.27103 0.29883 0.34356 0.34484 0.34690 0.35196 0.35254 0.35395 0.35640 0.36039 0.36426 0.39356 0.40125 0.40538 0.41234 0.43037 0.45000 0.45371 0.45678 0.46689 0.47672 0.48593 0.50506 0.83821 RFO step: Lambda=-2.04934230D-07. 1 2 3 0.00151582 0.00000215 0.00000000 0.00000146 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.43028 3.41581 2.69417 2.71485 2.36262 2.59579 2.76882 1.92804 2.70679 2.68641 2.74100 2.66381 2.64956 2.59983 2.06138 2.66590 2.06772 2.68393 2.06725 2.06892 2.05745 2.08975 2.08883 2.08162 1.56412 2.08089 2.13063 2.04694 2.10518 2.04729 1.96998 2.26580 1.93600 2.20514 2.14200 2.11744 2.05106 2.11178 1.97836 2.15712 2.14759 2.05933 2.11700 2.10686 2.09610 2.07639 2.11069 2.10986 2.08953 2.08380 1.97629 2.06425 2.24259 2.18171 1.87239 2.22908 1.94436 1.93915 1.88563 1.90120 1.89459 1.89783 -0.00531 3.12737 0.00416 3.13464 -1.15719 2.06546 -0.03265 3.11028 3.11768 -0.02253 0.00778 -3.13243 -2.01783 2.14208 0.06167 1.09103 -1.03225 -3.11265 3.13276 -0.00030 0.00538 -3.12768 -3.05910 -0.00138 0.06544 3.12317 -0.00232 -3.12808 -3.12747 0.02996 -3.12906 0.00985 0.00264 3.14154 3.06147 -0.07628 0.00066 -3.13710 -0.00190 -3.13099 3.12396 -0.00513 -0.00336 3.14043 3.14090 0.00150 0.00179 3.14119 3.13947 -0.00431 0.00001 0.00001 -0.00020 -0.00005 0.00013 0.00002 -0.00001 0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00006 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00008 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00026 -0.00022 -0.00012 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00003 -0.00003 0.00006 0.00006 -0.00007 0.00001 0.00003 0.00006 -0.00009 -0.00009 0.00012 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00012 -0.00012 -0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00007 -0.00006 0.00016 0.00012 -0.00033 -0.00055 0.00025 0.00039 -0.00006 0.00009 -0.00020 -0.00006 -0.00041 -0.00044 -0.00042 -0.00026 -0.00029 -0.00027 -0.00004 -0.00005 -0.00002 -0.00003 -0.00010 0.00014 -0.00011 0.00013 0.00015 -0.00002 0.00016 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00010 -0.00018 -0.00012 -0.00020 -0.00016 -0.00004 0.00000 -0.00003 0.00005 -0.00001 0.00007 0.00012 0.00005 0.00006 -0.00001 0.00001 0.00019 -0.00036 -0.00036 0.00027 0.00003 -0.00003 0.00002 0.00009 -0.00014 -0.00002 -0.00001 0.00015 -0.00008 -0.00001 -0.00007 0.00000 -0.00001 -0.00009 -0.00002 -0.00004 -0.00012 -0.00003 -0.00009 -0.00004 0.00050 0.00009 -0.00009 0.00004 -0.00012 -0.00005 0.00016 0.00004 -0.00013 0.00009 0.00031 -0.00040 0.00005 0.00007 0.00008 -0.00017 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00014 -0.00005 -0.00009 -0.00032 0.00026 -0.00017 0.00009 0.00013 0.00001 0.00016 -0.00002 -0.00026 -0.00014 0.00141 0.00196 0.00098 0.00121 0.00116 0.00140 -0.00039 -0.00015 -0.00489 -0.00497 -0.00503 -0.00329 -0.00337 -0.00343 -0.00028 -0.00011 -0.00004 0.00014 0.00063 0.00004 0.00033 -0.00025 -0.00016 0.00082 0.00013 0.00111 0.00021 0.00008 0.00001 -0.00012 -0.00042 -0.00047 0.00011 0.00007 0.00029 0.00016 -0.00068 -0.00081 0.00015 0.00003 0.00029 0.00016 -0.00022 -0.00009 -0.00017 -0.00005 -0.00025 -0.00003 -0.00048 -0.00040 0.00027 -0.00001 -0.00003 0.00001 0.00015 -0.00014 -0.00002 0.00000 0.00015 -0.00004 -0.00001 -0.00011 0.00000 -0.00001 -0.00010 -0.00003 -0.00005 -0.00014 -0.00004 -0.00008 0.00003 0.00054 0.00006 -0.00011 0.00010 -0.00006 -0.00012 0.00018 0.00007 -0.00007 0.00000 0.00022 -0.00028 0.00003 0.00006 0.00009 -0.00016 0.00006 -0.00005 0.00000 0.00000 -0.00008 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00012 -0.00010 0.00012 -0.00008 -0.00004 -0.00034 0.00027 -0.00018 0.00012 0.00014 0.00000 0.00009 -0.00008 -0.00010 -0.00002 0.00108 0.00141 0.00123 0.00160 0.00110 0.00148 -0.00059 -0.00021 -0.00530 -0.00540 -0.00545 -0.00356 -0.00366 -0.00371 -0.00032 -0.00015 -0.00006 0.00010 0.00054 0.00019 0.00022 -0.00013 -0.00001 0.00080 0.00029 0.00110 0.00019 0.00004 0.00000 -0.00015 -0.00038 -0.00037 -0.00007 -0.00006 0.00009 0.00000 -0.00072 -0.00081 0.00013 0.00008 0.00028 0.00023 -0.00009 -0.00005 -0.00011 -0.00006 3.43003 3.41578 2.69369 2.71446 2.36288 2.59578 2.76879 1.92805 2.70694 2.68627 2.74098 2.66382 2.64971 2.59979 2.06137 2.66578 2.06772 2.68392 2.06715 2.06889 2.05740 2.08961 2.08878 2.08153 1.56415 2.08143 2.13069 2.04682 2.10528 2.04723 1.96986 2.26598 1.93607 2.20508 2.14200 2.11766 2.05079 2.11181 1.97842 2.15720 2.14744 2.05938 2.11695 2.10685 2.09611 2.07631 2.11076 2.10983 2.08954 2.08381 1.97626 2.06437 2.24249 2.18183 1.87232 2.22904 1.94401 1.93942 1.88545 1.90132 1.89472 1.89784 -0.00522 3.12728 0.00405 3.13462 -1.15610 2.06687 -0.03142 3.11187 3.11879 -0.02105 0.00719 -3.13264 -2.02313 2.13667 0.05622 1.08748 -1.03590 -3.11636 3.13244 -0.00046 0.00532 -3.12758 -3.05857 -0.00119 0.06566 3.12304 -0.00233 -3.12728 -3.12718 0.03106 -3.12887 0.00989 0.00263 3.14139 3.06109 -0.07665 0.00059 -3.13715 -0.00181 -3.13100 3.12324 -0.00594 -0.00323 3.14051 3.14118 0.00174 0.00169 3.14115 3.13936 -0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000030 0.006987 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.476259e-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 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 14 14 14 6 12 7 13 13 13 14 20 6 7 8 9 10 12 15 11 16 11 17 18 19 21 22 23 1.8152 1.8076 1.4257 1.4366 1.2502 1.3736 1.4652 1.0203 1.4324 1.4216 1.4505 1.4096 1.4021 1.3758 1.0908 1.4107 1.0942 1.4203 1.0939 1.0948 1.0888 1.1058 1.1054 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 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 6 7 13 13 14 6 6 7 1 1 5 2 2 5 5 5 12 6 6 11 7 7 11 9 9 10 1 1 8 2 2 3 4 4 4 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 14 20 20 7 8 8 5 9 9 5 10 10 12 15 15 11 16 16 11 17 17 10 18 18 8 19 19 3 4 4 21 22 23 22 23 23 89.6177 119.2263 122.0763 117.2808 120.6177 117.301 112.8718 129.821 110.9248 126.3454 122.7277 121.3202 117.5173 120.9961 113.3517 123.5937 123.0481 117.9909 121.2949 120.714 120.098 118.9682 120.9334 120.8861 119.721 119.3927 113.2329 118.2725 128.4909 125.003 107.2803 127.7167 111.4034 111.1053 108.0389 108.9309 108.5517 108.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 6 6 13 13 7 7 14 14 20 20 13 13 13 20 20 20 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 5 5 15 15 6 6 16 16 7 7 17 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 7 7 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 5 9 8 19 5 10 3 4 2 3 2 3 21 22 23 21 22 23 1 9 1 9 2 10 2 10 12 15 12 15 11 16 11 16 11 17 11 17 1 19 1 19 10 18 10 18 9 18 9 -0.3044 179.185 0.2381 179.6018 -66.3019 118.3423 -1.8705 178.2057 178.6301 -1.291 0.4459 -179.4752 -115.6131 122.732 3.5335 62.5116 -59.1433 -178.3418 179.4939 -0.0172 0.3082 -179.203 -175.2735 -0.0789 3.7496 178.9442 -0.1328 -179.2257 -179.1907 1.7164 -179.2821 0.5641 0.151 179.9972 175.4095 -4.3707 0.0378 -179.7424 -0.1086 -179.3925 178.9899 -0.294 -0.1924 179.9333 179.9604 0.0862 0.1025 179.9771 179.8783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 AuxInfo=1/0/N:14,11,10,9,8,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s9s10;s1s8;s2s3s4;s4;s8;s9;s10;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.858635 3.603643 1.421588 2.437317 0.000000 2.668705 3.094248 3.270012 4.393624 1.450475 2.402206 2.601103 0.000000 2.883583 4.269975 5.136965 6.422593 2.494395 1.409630 2.847570 3.737582 0.000000 4.606422 2.417752 3.863410 4.547872 2.457571 2.801512 1.402085 3.847500 2.462601 0.000000 4.151963 3.727683 4.897350 5.894972 2.846431 2.417406 2.445458 4.284877 1.410732 1.420275 0.000000 1.807569 4.438494 4.429188 5.733602 2.361899 2.553147 3.740485 1.375771 3.952535 4.795399 4.875561 0.000000 5.677404 1.436638 1.250244 1.373635 3.168193 4.512182 2.469138 3.353650 5.183403 3.506935 4.757059 4.686867 0.000000 7.908142 3.671101 2.927591 1.465198 5.556522 6.938343 4.923923 5.373295 7.667142 5.870743 7.187815 6.621675 2.484212 0.000000 3.719420 2.938295 2.913840 3.696280 2.246041 3.432435 2.970213 1.090837 4.700619 4.350131 5.050493 2.172443 2.886967 4.547460 0.000000 3.098974 5.363796 6.140560 7.511641 3.486436 2.187851 3.941759 4.589440 1.094190 3.456378 2.182710 4.536444 6.258159 8.739230 5.614512 0.000000 5.698547 2.610116 4.171188 4.469119 3.439532 3.895410 2.155984 4.747479 3.456148 1.093942 2.193450 5.800496 3.653093 5.768456 5.089002 4.364806 0.000000 5.050272 4.593336 5.786825 6.703842 3.941157 3.414549 3.431482 5.379087 2.172618 2.177647 1.094825 5.927606 5.628991 7.987806 6.137729 2.512403 2.519991 0.000000 2.513373 5.304385 5.081445 6.326146 3.417187 3.610649 4.756520 2.223210 4.992266 5.866752 5.960209 1.088756 5.395060 7.062544 2.649016 5.490075 6.853428 7.005684 0.000000 7.201666 2.315223 3.222706 1.020274 4.629183 6.000930 3.740636 4.749872 6.582131 4.572824 5.959054 6.107982 2.052457 2.170367 4.090992 7.675138 4.379191 6.714446 6.732559 0.000000 8.804537 4.270929 3.652180 2.133610 6.357089 7.703667 5.547959 6.335475 8.292910 6.304060 7.659304 7.615250 3.194002 1.105847 5.572439 9.363975 6.019589 8.354393 8.110105 2.588602 0.000000 8.298940 4.300845 3.709941 2.129551 6.069570 7.486437 5.580432 5.668676 8.332378 6.638745 7.945954 6.852722 3.230815 1.105359 4.712308 9.405360 6.597147 8.797181 7.158099 2.565841 1.799402 0.000000 7.615099 3.933484 2.469339 2.088010 5.445652 6.761473 4.977073 5.185817 7.539630 5.958811 7.174798 6.336033 2.539362 1.101544 4.403463 8.572651 5.973220 8.002269 6.729643 3.019356 1.792045 1.793739 0.000000 1.1494536 0.3853988 0.3054470 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5163 LenP2D= 17371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -988.530719880166 -988.445862117264 0.084857762903 -988.755732624032 -0.309870506768 -988.718054553131 0.037678070901 -988.840452863253 -0.122398310121 -988.882575592688 -0.042122729436 -988.884123098990 -0.001547506302 -988.884383471588 -0.000260372597 -988.884423501056 -0.000040029468 -988.884425453182 -0.000001952126 -988.884441110331 -0.000015657149 -988.884441239622 -0.000000129291 -988.884441237731 0.000000001891 -988.884441337663 -0.000000099932 -988.884441346082 -0.000000008419 -988.884441346600 -0.000000000518 -988.884441346638 -0.000000000038 -988.884441346635 0.000000000003 -988.884441347 18 9.860124143611e+02 -4.220445583279e+03 1.297970095271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85459202e-01 2.50182941e-01 7.62830819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.066270367 0.000122303 -0.021001629 0.024442732 0.011690522 0.021792557 -0.008400484 -0.002994859 -0.035956275 -0.020562567 -0.005432865 0.007447962 0.021140047 0.004688124 0.007282015 0.000163220 -0.037928109 -0.001593507 -0.029530177 -0.015060734 -0.005909729 0.011605829 0.009740423 0.004080413 -0.008768792 0.002855529 -0.002773171 0.017639902 0.005377873 0.007304787 -0.018310770 -0.007782137 -0.005381444 0.028742797 0.022981117 0.010809347 0.030250809 0.009008483 0.015088311 0.003328159 0.001010261 0.003752814 0.005210932 0.001897577 0.001893793 -0.005551031 -0.001236831 -0.002019584 0.005965223 -0.001087299 0.001247489 -0.001404871 -0.005274083 -0.000871310 -0.001050203 0.004425597 -0.000067347 -0.002199577 -0.000641025 0.004807644 0.010129093 -0.003649106 -0.003041656 0.006895994 0.008350343 -0.003408813 -0.003465895 -0.001061103 -0.003482667 0.066270367 0.014922667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.902259680314 -988.902293280705 -0.000033600390 -988.902292498631 0.000000782074 -988.902293652044 -0.000001153413 -988.902293709230 -0.000000057186 -988.902293732409 -0.000000023179 -988.902293733429 -0.000000001019 -988.902293733601 -0.000000000173 -988.902293733592 0.000000000009 -988.902293734 9 9.850437833706e+02 -4.188703991745e+03 1.282730375136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113909 -18.808278 -18.751004 -14.040125 -10.051218 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0.579743 0.600019 0.616983 0.618108 0.630463 0.657620 0.690506 0.714975 0.732993 0.743190 0.770703 0.778841 0.817799 0.844452 0.868388 0.890163 0.904374 0.906132 0.920649 0.943130 0.959412 0.972198 0.982837 1.039237 1.054077 1.069037 1.087801 1.133538 1.143867 1.159498 1.170280 1.242173 1.254123 1.353404 1.379114 1.430337 1.675602 1.749090 5.093139 5.124705 5.226362 7.446723 22.271203 22.359792 22.483105 22.532209 22.546652 22.585991 22.647637 22.667982 22.712385 22.780471 31.453721 41.532121 41.545843 191.709020 121.095953 29.115664 29.117327 22.046418 15.959754 15.956264 15.953342 15.958250 15.955257 15.953000 15.955146 15.956388 15.954611 15.954587 18.392151 17.453890 17.459851 17.471062 2.433907 2.751500 2.057824 1.640502 1.648143 1.768289 1.862747 1.662883 1.796743 1.755140 1.588913 1.643801 1.476171 1.638553 1.325226 1.262089 1.624100 1.236656 1.688508 1.744335 1.628153 1.425179 1.354911 1.295232 1.411546 1.761431 1.562317 1.622366 1.893647 1.269846 2.017754 1.777399 2.353716 1.932346 1.323107 1.577998 1.564976 1.605322 2.244959 2.136819 1.512419 2.120829 2.087583 1.836924 1.339648 1.841028 1.315128 1.531220 1.121087 1.272599 1.184778 1.225108 1.635205 1.340125 1.616086 1.578987 1.377239 1.540675 1.317570 1.226077 1.514146 1.336997 1.362817 1.545563 1.704218 1.608156 1.563842 1.598301 2.295263 1.569668 1.814621 1.964826 1.676564 1.646896 1.754817 1.721422 1.995335 1.780560 1.994684 1.722196 1.960381 2.140890 1.843266 2.247337 2.135317 2.101566 2.813867 1.778679 2.283011 2.262938 2.351780 2.447000 2.635545 2.833358 3.264875 2.321958 2.216210 2.667266 2.383173 2.325883 2.745454 2.126836 2.574446 2.373524 2.745049 2.962197 2.787726 2.790394 2.853700 2.964745 2.906112 2.969497 2.824331 3.000988 2.897128 2.927829 2.582767 2.644257 2.622247 2.671141 2.999014 2.925928 2.666385 2.750461 3.063053 3.115485 3.406302 2.933619 5.136216 5.354902 13.839615 13.890217 13.873235 29.794677 57.407407 57.396435 57.398009 57.394330 57.404651 57.408466 57.403720 57.399243 57.392528 57.383095 80.073827 105.842688 105.846064 495.288246 9.850437833706D+02 PT6592.700S 2017-04-20T11:59:52.000+02:00 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 S O O N C C C C C C C C C C H H H H H H H H H 0.358945 -0.313685 -0.238218 -0.374621 0.484077 -0.468968 0.283437 -0.274511 -0.288973 -0.367283 -0.205297 -0.570292 0.261704 -0.611546 0.260215 0.246194 0.246960 0.234585 0.276937 0.325884 0.230615 0.230353 0.273489 0.00000 -9.97190 -9.94290 -9.93908 -9.93356 -9.92532 -9.91613 -9.91434 -9.91348 -9.91051 -7.71540 -5.73759 -5.73291 -5.72631 -1.01234 -0.93879 -0.86155 -0.81523 -0.75838 -0.70497 -0.66995 -0.66468 -0.64330 -0.57665 -0.54710 -0.53799 -0.52776 -0.49482 -0.45437 -0.43572 -0.43477 -0.41882 -0.40928 -0.39529 -0.39141 -0.37512 -0.36719 -0.35742 -0.35570 -0.34145 -0.33224 -0.32355 -0.30767 -0.29265 -0.26950 -0.24374 -0.23663 -0.22795 -0.21680 -0.19417 -0.06136 -0.03868 -0.01123 -0.00419 0.00610 0.04311 0.05157 0.07109 0.09788 0.10341 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11391 -18.80828 -18.75100 -14.04013 -10.05122 -9.97190 -9.94290 -9.93908 -9.93356 -9.92532 -9.91613 -9.91434 -9.91348 -9.91051 -7.71540 -5.73759 -5.73291 -5.72631 -1.01234 -0.93879 -0.86155 -0.81523 -0.75838 -0.70497 -0.66995 -0.66468 -0.64330 -0.57665 -0.54710 -0.53799 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22733 0.97809 1.00706 1.09158 0.84877 1.79788 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0.13876 0.83989 0.78980 0.83037 0.09442 0.14828 0.10632 1.17424 0.81445 0.73200 0.69768 0.85254 0.91468 0.92397 0.12727 0.18117 0.18489 0.51098 0.23308 0.51400 0.24021 0.51158 0.23945 0.51494 0.25390 0.50789 0.22848 0.48986 0.17593 0.51100 0.25639 0.51128 0.25864 0.50469 0.22305 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 S O O N C C C C C C C C C C H H H H H H H H H 0.253285 -0.349917 -0.245352 -0.370835 0.474784 -0.410550 0.303369 -0.195812 -0.291726 -0.386877 -0.210942 -0.544503 0.263311 -0.602892 0.255940 0.245792 0.248974 0.231155 0.263625 0.334212 0.232612 0.230085 0.272262 0.00000 1.06755644e+00 -9.91495714e-02 7.62111502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7135 -0.2520 1.9371 3.3435 -67.7836 -77.3085 -96.0437 3.7675 5.0739 2.0774 12.5950 3.0701 -15.6651 3.7675 5.0739 2.0774 139.7588 -30.3152 6.6752 5.0198 -13.3932 4.8656 25.2794 -12.6069 2.2328 -1.5301 -2876.0055 -991.4991 -230.0483 114.6126 111.3317 -8.5478 28.0694 98.7576 18.4664 -693.9549 -600.8723 -252.6267 6.7409 29.5225 -0.0333 0 -988.9022937 9.232E-9 4.654E-5 9.3640898,2.2825419,-11.6466317,2.8010638,3.7723522,1.5445098 C01 [X(C10H9N1O2S1)] 1.0675564 -0.0991496 0.7621115 @ -0.000003487 -0.000005360 0.000002559 -0.000139657 -0.000015862 -0.000078028 -0.000041967 0.000025293 -0.000123035 0.000016732 -0.000006762 -0.000005458 0.000077170 0.000008536 0.000024776 -0.000035256 -0.000029920 -0.000006830 0.000200822 0.000107592 0.000045573 0.000001455 -0.000058329 -0.000003921 0.000014585 -0.000015566 0.000000046 -0.000006501 -0.000067885 0.000004128 -0.000042330 0.000007907 -0.000002944 -0.000023786 0.000022771 -0.000012404 -0.000026433 0.000021883 0.000129235 0.000044172 0.000024805 -0.000013527 -0.000003034 0.000031157 -0.000004319 -0.000004470 -0.000006103 0.000002131 -0.000004008 0.000021665 -0.000003882 0.000000628 0.000003396 0.000000462 0.000024899 -0.000006772 0.000010393 -0.000000694 -0.000051607 -0.000001288 -0.000022479 0.000009042 0.000037201 -0.000015460 0.000013867 -0.000031160 -0.000010898 -0.000033749 0.000030292 198.17749999999995 AuxInfo=1/0/N:14,11,10,9,8,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s9s10;s1s8;s2s3s4;s4;s8;s9;s10;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000014119 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:14,11,10,9,8,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s9s10;s1s8;s2s3s4;s4;s8;s9;s10;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22931.inp" -scrdir="/scratch/" chk=000014119-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 000014119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000178 0.000049 0.070545 0.016478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.521041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.0275235529 166 384 166 54 54 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 23 23 23 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 0 198.17749999999995 AuxInfo=1/0/N:14,11,10,9,8,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s9s10;s1s8;s2s3s4;s4;s8;s9;s10;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158150 0.000000 5.386238 2.384878 0.000000 6.881718 2.263447 2.356103 0.000000 2.684015 2.482055 3.207093 4.370162 0.000000 1.815225 3.760833 4.400185 5.759906 1.432374 0.000000 4.027614 1.425692 2.858636 3.603643 1.421588 2.437318 0.000000 2.668705 3.094248 3.270012 4.393624 1.450475 2.402207 2.601103 0.000000 2.883582 4.269975 5.136965 6.422593 2.494395 1.409629 2.847570 3.737581 0.000000 4.606422 2.417753 3.863410 4.547872 2.457572 2.801513 1.402085 3.847500 2.462602 0.000000 4.151963 3.727683 4.897349 5.894971 2.846431 2.417406 2.445457 4.284877 1.410733 1.420275 0.000000 1.807569 4.438494 4.429189 5.733602 2.361899 2.553148 3.740485 1.375771 3.952535 4.795400 4.875561 0.000000 5.677404 1.436637 1.250244 1.373635 3.168192 4.512182 2.469138 3.353650 5.183403 3.506935 4.757058 4.686866 0.000000 7.908143 3.671100 2.927591 1.465199 5.556522 6.938344 4.923924 5.373295 7.667143 5.870743 7.187815 6.621675 2.484212 0.000000 3.719419 2.938295 2.913840 3.696280 2.246041 3.432436 2.970213 1.090837 4.700619 4.350131 5.050493 2.172442 2.886967 4.547461 0.000000 3.098974 5.363797 6.140560 7.511641 3.486437 2.187850 3.941759 4.589440 1.094190 3.456379 2.182711 4.536445 6.258159 8.739231 5.614511 0.000000 5.698548 2.610116 4.171188 4.469118 3.439532 3.895410 2.155983 4.747479 3.456148 1.093942 2.193450 5.800496 3.653093 5.768456 5.089002 4.364806 0.000000 5.050273 4.593337 5.786825 6.703843 3.941157 3.414549 3.431482 5.379087 2.172619 2.177647 1.094826 5.927606 5.628992 7.987807 6.137729 2.512404 2.519992 0.000000 2.513373 5.304386 5.081445 6.326146 3.417188 3.610649 4.756520 2.223211 4.992265 5.866753 5.960209 1.088756 5.395060 7.062545 2.649016 5.490075 6.853429 7.005685 0.000000 7.201666 2.315223 3.222706 1.020274 4.629183 6.000931 3.740637 4.749872 6.582132 4.572824 5.959054 6.107982 2.052457 2.170367 4.090993 7.675138 4.379191 6.714446 6.732560 0.000000 8.804537 4.270929 3.652179 2.133610 6.357089 7.703667 5.547959 6.335475 8.292911 6.304060 7.659303 7.615249 3.194002 1.105847 5.572440 9.363975 6.019589 8.354394 8.110106 2.588602 0.000000 8.298941 4.300845 3.709941 2.129551 6.069570 7.486438 5.580432 5.668676 8.332378 6.638745 7.945954 6.852722 3.230816 1.105359 4.712309 9.405361 6.597147 8.797181 7.158100 2.565841 1.799402 0.000000 7.615099 3.933484 2.469338 2.088011 5.445652 6.761473 4.977074 5.185817 7.539630 5.958811 7.174798 6.336033 2.539363 1.101545 4.403464 8.572651 5.973220 8.002269 6.729644 3.019356 1.792045 1.793739 0.000000 C10H9NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:14,11,10,9,8,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s9s10;s1s8;s2s3s4;s4;s8;s9;s10;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1494535 0.3853988 0.3054470 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= 5671 NPrTT= 28761 LenC2= 5163 LenP2D= 17371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -988.566801877836 -988.436845924074 0.129955953762 -988.756016669767 -0.319170745693 -988.749928729065 0.006087940702 -988.858485567167 -0.108556838102 -988.899119911427 -0.040634344260 -988.901910348767 -0.002790437340 -988.902190108782 -0.000279760015 -988.902228669134 -0.000038560353 -988.902233218845 -0.000004549710 -988.902290467826 -0.000057248981 -988.902290244363 0.000000223463 -988.902290613160 -0.000000368796 -988.902290649251 -0.000000036091 -988.902290674465 -0.000000025214 -988.902290675431 -0.000000000966 -988.902290675494 -0.000000000063 -988.902290675482 0.000000000012 -988.902290675510 -0.000000000028 -988.902290676 19 9.850437776482e+02 -4.188704018057e+03 1.282730426180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 3.77D+02 1.21D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.29D+02 1.54D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.09D+00 1.04D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 1.02D-03 5.67D-03. 53 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.85D-07 5.31D-05. 11 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.72D-11 4.25D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 3.59D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.731 2.600 157.995 -13.544 3.146 70.457 332.639 24.930 334.854 -46.312 0.763 129.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.400S 2017-04-20T12:03:56.000+02:00 -88.11390 -18.80828 -18.75101 -14.04013 -10.05122 -9.97190 -9.94290 -9.93908 -9.93356 -9.92533 -9.91613 -9.91434 -9.91348 -9.91050 -7.71540 -5.73759 -5.73290 -5.72630 -1.01234 -0.93879 -0.86155 -0.81523 -0.75838 -0.70497 -0.66995 -0.66468 -0.64330 -0.57665 -0.54710 -0.53799 -0.52776 -0.49482 -0.45437 -0.43572 -0.43478 -0.41882 -0.40928 -0.39529 -0.39141 -0.37512 -0.36719 -0.35742 -0.35570 -0.34146 -0.33224 -0.32355 -0.30767 -0.29265 -0.26950 -0.24374 -0.23664 -0.22795 -0.21680 -0.19417 -0.06136 -0.03868 -0.01123 -0.00419 0.00610 0.04311 0.05158 0.07109 0.09788 0.10341 0.11752 0.12034 0.13552 0.13882 0.14027 0.14200 0.15283 0.16714 0.17096 0.20670 0.21328 0.21995 0.22597 0.24428 0.24777 0.25522 0.26178 0.28231 0.28376 0.29638 0.30258 0.31016 0.33284 0.33578 0.34651 0.35324 0.35611 0.36295 0.37227 0.37795 0.38780 0.39704 0.40599 0.41822 0.42363 0.43102 0.43806 0.45240 0.45427 0.47809 0.50651 0.52328 0.53352 0.54224 0.55978 0.56522 0.57975 0.60002 0.61698 0.61810 0.63046 0.65764 0.69052 0.71495 0.73299 0.74322 0.77071 0.77883 0.81779 0.84446 0.86840 0.89015 0.90438 0.90613 0.92065 0.94313 0.95942 0.97221 0.98286 1.03922 1.05407 1.06904 1.08780 1.13355 1.14389 1.15952 1.17028 1.24219 1.25413 1.35340 1.37911 1.43034 1.67560 1.74908 5.09313 5.12471 5.22636 7.44671 22.27120 22.35979 22.48311 22.53221 22.54665 22.58599 22.64764 22.66799 22.71239 22.78047 31.45372 41.53212 41.54584 191.70902 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 S O O N C C C C C C C C C C H H H H H H H H H 0.253264 -0.349908 -0.245336 -0.370839 0.474755 -0.410494 0.303385 -0.195818 -0.291712 -0.386901 -0.210939 -0.544491 0.263278 -0.602870 0.255957 0.245796 0.248962 0.231142 0.263615 0.334208 0.232607 0.230079 0.272260 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 S O O N C C C C C C C C C C 0.253264 -0.349908 -0.245336 -0.036630 0.474755 -0.410494 0.303385 0.060139 -0.045916 -0.137939 0.020203 -0.280876 0.263278 0.132075 0.00000 1.02774627e+00 1.38885613e-01 -8.09168466e-01 1.79730812e+02 2.59997979e+00 1.57995082e+02 -1.35438543e+01 3.14569290e+00 7.04571494e+01 -7.0876 -5.2435 0.0006 0.0011 0.0023 1.3689 34.1697 41.3957 67.3157 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 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