Gaussian 09 GINC-KIMIK2035 CBGUSER 000103500 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.2009 0 1 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19936.inp" -scrdir="/scratch/" chk=000103500.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 0 0 2 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 (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 1 1 2 3 3 4 4 4 4 5 5 6 6 7 8 8 8 7 8 9 5 9 5 6 10 11 12 13 7 14 15 16 17 18 1.7276 1.808 1.5927 1.465 1.1743 1.5251 1.5035 1.0972 1.0962 1.0984 1.099 1.3398 1.0881 1.0854 1.0937 1.0936 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 5 6 6 10 3 3 3 4 4 12 4 4 7 1 1 6 1 1 1 16 16 17 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 9 6 10 11 10 11 11 4 12 13 12 13 13 7 14 14 6 15 15 16 17 18 17 18 18 99.699 114.8612 112.2341 109.3701 109.088 110.6146 108.4691 106.9065 109.7718 110.5148 110.641 108.6232 109.5813 107.6582 123.4582 116.3112 120.2242 122.1876 118.1824 119.6296 110.5777 110.5804 109.253 109.3525 108.5102 108.514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 2 2 9 9 3 3 13 13 -1 -2 180.9811 estimate D2E/DX2|estimate D2E/DX2 180.5727 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 8 8 7 7 7 9 9 9 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 4 4 14 14 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 15 16 17 18 4 12 13 3 12 13 3 12 13 3 12 13 7 14 7 14 7 14 1 15 1 15 179.9998 -0.2242 60.6436 -60.6258 -179.9943 179.9857 60.1951 -58.9515 60.6093 -178.4523 -61.0897 -62.5454 58.393 175.7556 -179.1514 -58.213 59.1496 -123.1535 57.774 -0.7014 -179.7738 116.2488 -62.8236 -179.7571 0.4701 -0.7193 179.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 108 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 18 18 18 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= 3240 NPrTT= 15439 LenC2= 2907 LenP2D= 9609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00248 0.00329 0.00478 0.00657 0.01619 0.02400 0.02871 0.03779 0.04228 0.04821 0.05598 0.06071 0.09109 0.09805 0.10280 0.10923 0.11972 0.12988 0.13325 0.14109 0.15957 0.16005 0.16065 0.16213 0.17520 0.21184 0.21969 0.22147 0.23250 0.25149 0.28744 0.29616 0.32217 0.33790 0.33839 0.34030 0.34148 0.34390 0.34457 0.34618 0.35067 0.35383 0.37536 0.48822 0.58219 0.62329 1.17790 RFO step: Lambda=-1.46545413D-06. 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 0.00033462 0.00004603 0.00004462 0.00004324 0.00004193 0.00004062 0.00003998 0.00003881 0.00003770 0.00003663 0.00003561 0.00003464 0.00003370 0.00003280 0.00003194 0.00003111 0.00003032 0.00002955 0.00002881 0.00002810 0.00002739 0.00002673 0.00002609 0.00002547 0.00002488 0.00002430 0.00002374 0.00002302 0.00002246 0.00002196 0.00002148 0.00002100 0.00002053 0.00002008 0.00001962 0.00001917 0.00001871 0.00000229 0.00980401 0.00964790 0.00949671 0.00935021 0.00920817 0.00907041 0.00893663 0.00880672 0.00868049 0.00855778 0.00843842 0.00832227 0.00820918 0.00809902 0.00799166 0.00788697 0.00778483 0.00768513 0.00758776 0.00749261 0.00739960 0.00730859 0.00721949 0.00713219 0.00704656 0.00696250 0.00687988 0.00679831 0.00671801 0.00663856 0.00655970 0.00648100 0.00640182 0.00632102 0.00623624 0.00614116 0.00600389 0.00591401 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.44168 3.56574 3.09369 2.69758 2.27502 2.94937 2.86140 2.08861 2.09496 2.09467 2.09439 2.56631 2.07791 2.07605 2.07855 2.08181 2.07993 1.73076 3.14028 1.96672 1.89732 1.86190 1.93211 1.92899 1.87309 1.95869 1.90400 1.90251 1.90939 1.91292 1.87440 2.15283 2.04088 2.08923 2.15766 2.00556 2.11888 1.92368 1.92070 1.85445 1.93133 1.92139 1.91079 3.14433 3.13814 -2.63167 0.55950 1.13290 -1.00193 -3.06899 1.48847 -0.63049 -2.67232 1.13065 -3.03668 -0.98578 -1.01782 1.09804 -3.13425 -3.03266 -0.91679 1.13410 -1.92684 1.19071 0.20209 -2.96354 2.27502 -0.89061 -3.08426 0.00465 0.08201 -3.11227 -0.00029 0.00000 0.00012 -0.00008 0.00011 0.00004 -0.00007 -0.00001 -0.00005 0.00000 0.00005 -0.00014 -0.00001 -0.00005 0.00002 0.00003 -0.00004 -0.00010 0.00058 -0.00012 0.00004 0.00003 0.00003 0.00003 -0.00001 0.00017 0.00003 0.00006 -0.00013 -0.00015 0.00001 0.00008 -0.00004 -0.00004 -0.00016 0.00011 0.00004 -0.00002 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00008 0.00012 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00006 -0.00008 0.00002 0.00008 -0.00007 -0.00001 0.00005 -0.00009 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00102 0.00105 -0.00132 0.00001 0.00035 0.00000 -0.00004 -0.00016 0.00010 0.00010 -0.00022 -0.00008 -0.00015 0.00042 0.00045 -0.00001 -0.00047 0.00148 -0.00016 0.00018 0.00010 -0.00004 -0.00009 0.00003 0.00075 0.00076 0.00059 -0.00069 -0.00080 -0.00068 0.00021 -0.00007 -0.00013 -0.00057 -0.00009 0.00065 -0.00035 -0.00030 0.00023 0.00005 0.00024 0.00014 -0.00051 0.00176 0.00201 0.00220 -0.00027 0.00010 -0.00004 -0.05656 -0.05670 -0.05665 0.00071 0.00168 0.00002 0.00074 0.00171 0.00004 0.00057 0.00153 -0.00013 -0.00049 -0.00019 -0.00040 -0.00010 -0.00044 -0.00015 -0.00009 -0.00032 -0.00040 -0.00063 -0.00008 0.00011 -0.00044 0.00060 0.00006 -0.00026 -0.00009 -0.00001 -0.00002 -0.00008 0.00012 -0.00007 0.00002 -0.00005 -0.00016 -0.00016 -0.00012 -0.00033 0.00164 -0.00073 0.00007 0.00010 0.00005 0.00031 0.00023 -0.00024 0.00040 0.00075 -0.00030 -0.00039 -0.00022 0.00021 0.00000 -0.00021 -0.00045 0.00031 0.00013 -0.00010 -0.00031 -0.00004 0.00006 0.00025 0.00014 0.00087 0.00249 0.00175 0.00206 -0.00004 0.00016 0.00018 0.00193 0.00219 0.00181 -0.00164 -0.00150 -0.00217 -0.00127 -0.00113 -0.00180 -0.00162 -0.00148 -0.00215 -0.00351 -0.00362 -0.00390 -0.00400 -0.00338 -0.00348 0.00000 -0.00033 0.00011 -0.00022 0.00004 0.00064 0.00052 -0.00065 0.00002 0.00013 -0.00003 -0.00002 -0.00010 0.00004 0.00009 -0.00015 -0.00004 -0.00010 0.00022 0.00023 -0.00004 -0.00038 0.00131 -0.00032 0.00013 0.00010 0.00000 0.00004 0.00007 0.00034 0.00057 0.00055 -0.00047 -0.00055 -0.00046 0.00016 -0.00003 -0.00012 -0.00044 0.00002 0.00041 -0.00024 -0.00025 0.00013 0.00004 0.00020 0.00012 -0.00010 0.00165 0.00164 0.00182 -0.00017 0.00010 0.00002 -0.03552 -0.03554 -0.03562 0.00002 0.00064 -0.00052 0.00014 0.00076 -0.00040 -0.00006 0.00056 -0.00059 -0.00112 -0.00098 -0.00117 -0.00103 -0.00107 -0.00092 -0.00007 -0.00028 -0.00022 -0.00042 3.44172 3.56638 3.09421 2.69693 2.27504 2.94951 2.86138 2.08859 2.09486 2.09471 2.09448 2.56615 2.07787 2.07595 2.07876 2.08205 2.07990 1.73037 3.14159 1.96641 1.89745 1.86201 1.93211 1.92903 1.87316 1.95902 1.90457 1.90306 1.90892 1.91237 1.87394 2.15298 2.04085 2.08911 2.15722 2.00557 2.11930 1.92345 1.92045 1.85458 1.93138 1.92160 1.91091 3.14424 3.13979 -2.63003 0.56132 1.13273 -1.00183 -3.06897 1.45295 -0.66603 -2.70794 1.13067 -3.03604 -0.98630 -1.01768 1.09880 -3.13465 -3.03271 -0.91623 1.13351 -1.92796 1.18973 0.20092 -2.96457 2.27396 -0.89153 -3.08433 0.00438 0.08179 -3.11269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000579 0.000099 0.003671 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.568716e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 4 5 5 6 6 7 8 8 8 7 8 9 5 9 5 6 10 11 12 13 7 14 15 16 17 18 1.8213 1.8869 1.6371 1.4275 1.2039 1.5607 1.5142 1.1052 1.1086 1.1085 1.1083 1.358 1.0996 1.0986 1.0999 1.1016 1.1007 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 5 5 5 5 6 6 10 3 3 3 4 4 12 4 4 7 1 1 6 1 1 1 16 16 17 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 9 6 10 11 10 11 11 4 12 13 12 13 13 7 14 14 6 15 15 16 17 18 17 18 18 99.1651 179.9247 112.6849 108.7086 106.6792 110.7018 110.523 107.3203 112.2244 109.091 109.006 109.4001 109.6023 107.3951 123.3478 116.934 119.704 123.6247 114.9099 121.4031 110.219 110.0481 106.2521 110.6572 110.0876 109.4803 -DE/DX = -0.0001|-DE/DX = 0.0006|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A27 2 9 3 13 -1 180.157 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 8 8 7 7 7 9 9 9 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 4 4 14 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 7 7 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 15 16 17 18 4 12 13 3 12 13 3 12 13 3 12 13 7 14 7 14 7 14 1 15 1 -150.7836 32.057 64.9103 -57.4061 -175.8403 85.283 -36.1243 -153.1129 64.7813 -173.9888 -56.4811 -58.3167 62.9132 -179.5791 -173.7584 -52.5285 64.9792 -110.4 68.2226 11.5791 -169.7983 130.3491 -51.0283 -176.7149 0.2665 4.6989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.338803 0.000000 4.936855 2.766947 0.000000 4.113464 5.052360 2.446198 0.000000 5.050692 3.645641 1.465000 1.525133 0.000000 2.691778 5.564167 2.942833 1.503458 2.514300 0.000000 1.727578 6.294084 3.637662 2.505332 3.593968 1.339828 0.000000 1.807953 8.323407 5.902852 5.172277 6.202594 4.005376 2.702891 0.000000 5.920697 1.592738 1.174331 3.518156 2.229767 4.030264 4.751506 6.903724 0.000000 4.355930 5.350230 2.709701 1.097152 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-0.51150 -0.56775 -0.75179 0.13328 0.18435 0.63488 -1.21433 -0.17191 0.29870 1.19256 -0.36143 -0.32706 -0.13876 -0.08319 0.40001 -0.22871 -0.13832 -0.24377 -0.19658 0.35542 -0.11116 -0.29631 -0.81305 -1.05270 0.41759 0.61718 0.55031 1.11734 0.57220 0.72051 0.26551 0.05795 -0.00689 0.10909 -0.00456 0.17525 0.03151 -0.09290 0.03963 0.18568 0.42321 0.35846 0.97393 0.53004 -0.49166 -0.77504 0.08705 0.14457 0.28261 -0.16190 1.99564 -1.17124 0.85585 -0.52248 1.00998 0.70624 0.19961 -0.21396 0.08516 -0.00101 -0.00147 0.00086 -0.00565 -0.00297 -0.02383 0.01703 0.14056 -0.04544 -0.00866 -0.00177 -0.14311 -0.01231 -0.05832 0.00121 0.00281 0.02816 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74100 1.22743 0.97650 1.00908 1.07727 0.83278 1.79672 1.80444 1.79708 0.21076 0.20988 0.21096 0.68394 0.77834 0.68659 0.46504 0.71379 0.51610 0.74106 1.22734 0.97758 1.00895 1.08862 0.82138 1.79259 1.79926 1.80441 0.21285 0.21124 0.21015 0.61357 0.70260 0.77273 0.36320 0.67387 0.81245 1.15953 0.83051 0.88213 0.61107 1.05468 0.94766 1.01111 0.09205 0.01076 0.25446 1.17424 0.81417 0.72975 0.62991 0.85816 0.91578 0.91809 0.07416 0.18544 0.17592 1.17433 0.81420 0.73994 0.63968 0.93319 0.75339 0.95681 0.12214 0.06036 0.22458 1.17435 0.81417 0.74932 0.42898 0.86784 0.82804 0.91879 0.03391 0.11488 0.10310 1.17436 0.81410 0.75812 0.62868 0.87878 0.83877 0.93100 0.10159 0.20474 0.21456 1.17418 0.81438 0.72380 0.81490 0.92081 0.94398 0.87912 0.21280 0.23367 0.16735 1.17457 0.81379 0.81977 0.50750 0.95648 0.80558 0.81608 0.13257 0.16083 0.21953 0.51607 0.26350 0.51470 0.27614 0.51708 0.24030 0.51637 0.24695 0.51959 0.24668 0.51452 0.23220 0.51057 0.22047 0.51095 0.22434 0.50824 0.23175 1.7560 2.1406 1.4006 3.1028 -70.6711 -67.3915 -67.8006 -9.5259 6.0886 -1.4329 -2.0500 1.2295 0.8205 -9.5259 6.0886 -1.4329 67.2387 40.4156 16.8496 3.7909 7.2046 25.0544 1.1458 16.0846 7.6113 -2.2149 -3498.2416 -552.3352 -186.9344 -182.1990 77.7094 -63.3675 -16.2267 16.3105 -14.7088 -667.4350 -637.3107 -125.6259 -5.4712 5.2573 -15.7878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.082730 0.000000 5.106102 2.840995 0.000000 4.238293 5.068765 2.481743 0.000000 5.166644 4.268490 1.427499 1.560741 0.000000 2.810776 5.197054 3.054846 1.514190 2.559595 0.000000 1.821261 5.084315 3.610177 2.529391 3.562882 1.358032 0.000000 1.886908 5.582002 5.503408 5.269556 5.996534 4.084688 2.823501 0.000000 5.359419 1.637109 1.203890 3.530793 2.631388 3.853362 4.060865 5.355293 0.000000 4.474162 4.980340 2.723401 1.105246 2.182680 2.167384 2.662323 5.219361 3.580330 0.000000 4.874913 6.105974 3.393356 1.108604 2.158268 2.167666 3.302917 6.121750 4.523796 1.783293 0.000000 6.182891 4.746539 2.073999 2.194053 1.108452 3.502102 4.498449 6.976768 3.171461 2.531080 2.432989 0.000000 5.317042 4.748269 2.072818 2.196566 1.108305 2.786367 3.952788 6.331071 3.170969 3.098810 2.519092 1.786491 0.000000 2.966703 5.772452 3.598327 2.238350 2.970036 1.099585 2.129138 4.509706 4.427493 3.130368 2.554037 3.934034 2.765913 0.000000 2.491864 4.823407 3.653559 2.782156 3.802408 2.146143 1.098599 2.827810 3.947241 2.460361 3.637352 4.596778 4.445658 3.115940 0.000000 2.490950 4.666402 4.967851 5.231998 5.678753 4.154935 3.043562 1.099919 4.633664 5.219027 6.192788 6.666392 5.995006 4.581073 3.030000 0.000000 2.489830 5.729073 5.669854 5.309162 6.156945 4.321383 2.970757 1.101649 5.519059 5.034685 6.152741 7.037508 6.660408 4.951505 2.587316 1.810632 0.000000 2.436046 6.468210 6.531400 6.276655 7.013334 5.001924 3.783460 1.100653 6.350645 6.274651 7.077612 8.019763 7.267468 5.282901 3.877630 1.803567 1.798272 0.000000 1.2374472 0.5709995 0.4040553 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 15439 LenC2= 2974 LenP2D= 9775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1084.06162943445 -1083.97131054965 0.090318884809 -1084.18423622065 -0.212925671006 -1084.23221351471 -0.047977294056 -1084.28004423409 -0.047830719381 -1084.28496408106 -0.004919846972 -1084.28576706690 -0.000802985836 -1084.28581446538 -0.000047398484 -1084.28582536581 -0.000010900426 -1084.28597879101 -0.000153425205 -1084.28597842482 0.000000366190 -1084.28597880717 -0.000000382352 -1084.28597888883 -0.000000081657 -1084.28597893966 -0.000000050830 -1084.28597894267 -0.000000003005 -1084.28597894275 -0.000000000089 -1084.28597894275 0.000000000005 -1084.28597894 17 1.081603486172e+03 -3.608268261964e+03 9.193766162358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90850455e-01 8.42165808e-01 5.51028870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018261308 -0.013283297 -0.038046908 -0.022082189 -0.011675943 -0.004260729 0.085941036 0.050521497 0.015453603 0.007278553 0.000480340 -0.001821220 0.025286500 0.026443378 0.003693863 -0.012539261 0.010459839 0.000935182 -0.015034068 0.010796180 0.015029578 0.011714526 -0.007698507 0.016853634 -0.094983106 -0.068873189 -0.012862465 0.001216726 -0.001431028 0.005222655 -0.002578219 0.009549194 -0.001314531 -0.006045853 0.001219665 0.003018969 -0.001446457 -0.001625517 -0.005565665 -0.001048850 -0.000289962 -0.008337342 0.002119405 -0.002091010 0.007897239 -0.002123313 -0.004045026 0.003788063 0.003229911 0.003607956 0.003724736 0.002833353 -0.002064569 -0.003408665 0.094983106 0.023524773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.32078119946 -1084.32154660576 -0.000765406299 -1084.32153328055 0.000013325202 -1084.32155861260 -0.000025332048 -1084.32156149812 -0.000002885514 -1084.32156312097 -0.000001622851 -1084.32160423560 -0.000041114631 -1084.32160435573 -0.000000120131 -1084.32160420139 0.000000154342 -1084.32160438224 -0.000000180850 -1084.32160439100 -0.000000008760 -1084.32160439110 -0.000000000100 -1084.32160439113 -0.000000000035 -1084.32160439114 -0.000000000009 -1084.32160439 14 1.080724719814e+03 -3.610631167473e+03 9.211038413861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -88.089667 -88.069239 -14.042002 -9.996110 -9.978090 -9.932180 -9.927455 -9.922872 -9.915116 -7.690610 -7.670841 -5.713912 -5.708981 -5.699634 -5.695062 -5.684054 -5.683965 -0.887938 -0.762158 -0.738199 -0.702426 -0.678095 -0.626216 -0.574048 -0.509117 -0.499705 -0.446602 -0.414777 -0.411255 -0.392669 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80.069075 495.068671 495.156677 1.080724719814D+03 PT946.100S 2017-07-29T18:45:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N C C C C C C H H H H H H H H H 0.262311 0.166141 0.146033 -0.475626 -0.418621 -0.033388 -0.544702 -0.885006 -0.406704 0.220424 0.209162 0.242617 0.236677 0.233730 0.253277 0.268957 0.264703 0.260011 0.00000 -9.93218 -9.92746 -9.92287 -9.91512 -7.69061 -7.67084 -5.71391 -5.70898 -5.69963 -5.69506 -5.68405 -5.68396 -0.88794 -0.76216 -0.73820 -0.70243 -0.67810 -0.62622 -0.57405 -0.50912 -0.49970 -0.44660 -0.41478 -0.41125 -0.39267 -0.38358 -0.37983 -0.37296 -0.34198 -0.34055 -0.33056 -0.32077 -0.28669 -0.26104 -0.21093 -0.20982 -0.18649 -0.03814 -0.02155 -0.01888 0.00398 0.03189 0.03946 0.07544 0.09670 0.10332 0.12101 0.12692 0.13542 0.15317 0.16107 0.16276 0.16968 0.17912 0.20502 0.22080 0.22961 0.25013 0.25893 0.26746 0.27000 0.28985 0.30636 0.31441 0.33659 0.34182 0.36582 0.37188 0.38665 0.40953 0.41576 0.44763 0.47002 0.50096 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74105 1.22736 0.97757 1.00868 1.07966 0.85860 1.79823 1.79413 1.80289 0.21104 0.21168 0.21047 0.69556 0.64350 0.75355 0.59005 0.48303 0.72326 0.74106 1.22733 0.97765 1.00931 1.08696 0.83018 1.80377 1.78879 1.80275 0.21054 0.21355 0.21074 0.75975 0.56446 0.74650 0.83255 0.30449 0.79592 1.15910 0.83118 0.84348 0.48203 1.05519 1.00237 1.04885 0.31581 -0.25767 0.26386 1.17430 0.81423 0.72923 0.65099 0.84048 0.90678 0.91899 0.06232 0.17978 0.18027 1.17432 0.81435 0.73693 0.62321 0.92767 0.75977 0.95243 0.12314 0.07952 0.19150 1.17442 0.81421 0.75208 0.44517 0.84513 0.82903 0.91516 0.04337 0.10444 0.10678 1.17450 0.81415 0.75273 0.65836 0.83061 0.83061 0.91290 0.12028 0.18341 0.23433 1.17428 0.81440 0.72415 0.81642 0.95648 0.83507 0.90005 0.24537 0.16993 0.19884 1.17457 0.81431 0.80020 0.63074 0.77612 0.96963 0.79226 0.21957 0.12939 0.20796 0.51163 0.26000 0.50909 0.27318 0.51049 0.24895 0.51021 0.25189 0.51271 0.24791 0.50956 0.25030 0.50659 0.21537 0.50748 0.23590 0.50593 0.24037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N C C C C C C H H H H H H H H H 0.189681 0.093725 0.255784 -0.457364 -0.382855 -0.029781 -0.511883 -0.834983 -0.514749 0.228362 0.217724 0.240564 0.237899 0.239384 0.240132 0.278036 0.256624 0.253699 0.00000 7.09314498e-02 1.21828480e+00 6.06490708e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1803 3.0966 0.1542 3.1056 -72.5881 -68.7817 -68.2419 -13.9772 5.9746 -0.0259 -2.7175 1.0889 1.6286 -13.9772 5.9746 -0.0259 -91.8593 74.8891 -33.7159 -17.9561 8.5154 -4.0424 -28.3546 26.5521 -16.7250 -7.0492 -2315.3419 -1151.6547 -229.6143 -220.3496 146.6825 -124.7953 128.7517 122.6227 128.2795 -560.2295 -426.0162 -235.6664 42.6374 39.3727 -27.2708 0 -1084.3216044 7.707E-9 3.472E-4 -2.0203859,0.8095357,1.2108502,-10.3916766,4.4419387,-0.0192666 C01 [X(C6H9N1S2)] 0.0709314 1.2182848 0.0606491 @ -0.000235603 0.000174030 0.000051384 0.000093050 -0.000130306 -0.000002455 -0.001956065 0.000282376 -0.000435517 0.000053521 0.000284936 -0.000045770 0.000920634 -0.000583279 0.000262960 0.000019757 -0.000117301 0.000066260 0.000170658 -0.000119144 -0.000024307 0.000048723 -0.000055380 -0.000056450 0.000869460 -0.000005284 0.000255937 -0.000008655 -0.000026101 -0.000007866 0.000017030 -0.000050108 0.000007361 0.000062442 0.000111832 -0.000040418 0.000038788 0.000173066 -0.000045150 -0.000008525 -0.000022170 0.000005899 -0.000005209 0.000050606 -0.000045406 -0.000037264 0.000001622 0.000002188 -0.000010994 0.000024622 0.000024557 -0.000031749 0.000005982 0.000026793 150.2009 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103500 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.2009 0 1 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20674.inp" -scrdir="/scratch/" chk=000103500-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 0 0 2 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 (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| 0.002010 0.000356 0.179984 0.040001 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.834730e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.4809901482 124 276 124 42 42 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.082730 0.000000 5.106102 2.840996 0.000000 4.238294 5.068765 2.481743 0.000000 5.166644 4.268490 1.427499 1.560741 0.000000 2.810775 5.197054 3.054846 1.514190 2.559595 0.000000 1.821262 5.084315 3.610177 2.529391 3.562882 1.358031 0.000000 1.886908 5.582002 5.503409 5.269556 5.996534 4.084687 2.823502 0.000000 5.359419 1.637109 1.203890 3.530793 2.631388 3.853362 4.060864 5.355293 0.000000 4.474162 4.980340 2.723401 1.105245 2.182679 2.167384 2.662322 5.219361 3.580329 0.000000 4.874913 6.105974 3.393356 1.108604 2.158267 2.167666 3.302916 6.121750 4.523796 1.783293 0.000000 6.182891 4.746540 2.073999 2.194053 1.108453 3.502102 4.498449 6.976769 3.171461 2.531080 2.432989 0.000000 5.317042 4.748269 2.072817 2.196565 1.108305 2.786367 3.952788 6.331071 3.170968 3.098809 2.519092 1.786491 0.000000 2.966702 5.772452 3.598327 2.238350 2.970035 1.099585 2.129138 4.509705 4.427493 3.130368 2.554038 3.934034 2.765913 0.000000 2.491864 4.823408 3.653560 2.782156 3.802408 2.146143 1.098599 2.827810 3.947241 2.460361 3.637352 4.596778 4.445658 3.115940 0.000000 2.490950 4.666402 4.967851 5.231998 5.678753 4.154935 3.043561 1.099918 4.633664 5.219027 6.192787 6.666393 5.995006 4.581073 3.030000 0.000000 2.489830 5.729073 5.669854 5.309162 6.156944 4.321382 2.970756 1.101648 5.519058 5.034685 6.152741 7.037508 6.660408 4.951504 2.587316 1.810631 0.000000 2.436046 6.468210 6.531400 6.276655 7.013334 5.001924 3.783460 1.100653 6.350645 6.274651 7.077612 8.019764 7.267468 5.282901 3.877630 1.803567 1.798272 0.000000 C6H9NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:8,4,6,5,7,9,3,2,1/CRV:3.3,5.3,6.2,7.2,8.1/rA:18SS1N2CCC3C3CC2HHHHHHHHH/rB:;;;s3s4;s4;s1s6;s1;s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 1.2374471 0.5709995 0.4040553 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= 3240 NPrTT= 15439 LenC2= 2974 LenP2D= 9775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1084.16162703753 -1084.15574409398 0.005882943550 -1084.22197788291 -0.066233788934 -1084.05976542986 0.162212453047 -1084.31024247526 -0.250477045399 -1084.31939080110 -0.009148325837 -1084.32151629585 -0.002125494752 -1084.32155651438 -0.000040218525 -1084.32155701189 -0.000000497516 -1084.32163157622 -0.000074564326 -1084.32163103660 0.000000539623 -1084.32163169951 -0.000000662915 -1084.32163171926 -0.000000019748 -1084.32163173200 -0.000000012736 -1084.32163173284 -0.000000000846 -1084.32163173291 -0.000000000066 -1084.32163173290 0.000000000010 -1084.32163173291 -0.000000000009 -1084.32163173 18 1.080724502634e+03 -3.610630686307e+03 9.211035617923e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31048782. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.04D-15 1.75D-09 XBig12= 3.56D+02 8.93D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.04D-15 1.75D-09 XBig12= 2.25D+02 2.70D+00. 54 vectors produced by pass 2 Test12= 6.04D-15 1.75D-09 XBig12= 1.66D+00 2.07D-01. 54 vectors produced by pass 3 Test12= 6.04D-15 1.75D-09 XBig12= 9.93D-04 4.17D-03. 33 vectors produced by pass 4 Test12= 6.04D-15 1.75D-09 XBig12= 1.02D-07 5.74D-05. 4 vectors produced by pass 5 Test12= 6.04D-15 1.75D-09 XBig12= 9.53D-12 5.92D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.75D-09 XBig12= 1.73D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.882 -2.957 146.701 -3.858 -6.568 63.093 154.735 7.516 330.076 -9.921 -24.228 102.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.500S 2017-07-29T18:47:32.000+02:00 -88.08966 -88.06926 -14.04200 -9.99612 -9.97809 -9.93219 -9.92746 -9.92287 -9.91513 -7.69061 -7.67086 -5.71391 -5.70898 -5.69963 -5.69508 -5.68408 -5.68398 -0.88794 -0.76216 -0.73820 -0.70243 -0.67810 -0.62622 -0.57405 -0.50912 -0.49971 -0.44660 -0.41478 -0.41126 -0.39267 -0.38358 -0.37984 -0.37297 -0.34198 -0.34055 -0.33057 -0.32077 -0.28669 -0.26105 -0.21095 -0.20983 -0.18649 -0.03813 -0.02156 -0.01888 0.00398 0.03189 0.03947 0.07544 0.09670 0.10333 0.12101 0.12692 0.13542 0.15317 0.16107 0.16276 0.16968 0.17912 0.20501 0.22077 0.22956 0.25013 0.25892 0.26746 0.27000 0.28984 0.30635 0.31440 0.33663 0.34178 0.36582 0.37189 0.38664 0.40949 0.41572 0.44764 0.47004 0.50097 0.52228 0.54479 0.57907 0.58350 0.59955 0.62122 0.65113 0.67554 0.70043 0.73738 0.78728 0.80972 0.83917 0.86684 0.87885 0.91776 0.92301 1.00590 1.04623 1.05602 1.06261 1.07129 1.08881 1.17955 1.23907 1.27654 1.30219 1.36699 5.11741 5.11779 5.12540 5.12954 5.18975 5.20169 7.32891 7.37564 22.37444 22.38905 22.50127 22.53279 22.60496 22.68938 31.47123 191.55391 191.61569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N C C C C C C H H H H H H H H H 0.189646 0.093870 0.255793 -0.457360 -0.382843 -0.029709 -0.511948 -0.834992 -0.514888 0.228368 0.217715 0.240553 0.237896 0.239335 0.240172 0.278048 0.256635 0.253707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S N C C C C C C 0.189646 0.093870 0.255793 -0.011277 0.095606 0.209627 -0.271776 -0.046601 -0.514888 0.00000 2.71420808e-01 1.14349619e+00 3.33395481e-01 1.02882328e+02 -2.95746827e+00 1.46700754e+02 -3.85787930e+00 -6.56843283e+00 6.30929726e+01 -15.4550 -6.0144 0.0006 0.0009 0.0014 6.8174 7.8970 26.7678 38.8376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.0150 26.7322 38.7333 65.8199 106.0477 125.4287 158.3157 174.6518 284.4822 340.3198 367.4094 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