Gaussian 09 GINC-KIMIK2020 CBGUSER 000138451 EM64L-G09RevD.01 12-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 138.1902 0 1 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28764.inp" -scrdir="/scratch/" chk=000138451.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 000138451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 7 8 8 8 6 7 6 4 5 6 7 8 9 10 11 12 13 14 15 1.7785 1.7287 1.6685 1.3945 1.461 1.4005 1.3394 1.4922 1.0942 1.0914 1.0943 1.0811 1.0946 1.0946 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 7 3 3 3 9 9 10 1 1 2 1 1 4 4 4 4 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 5 6 6 7 8 8 9 10 11 10 11 11 2 3 3 4 12 12 13 14 15 14 15 15 91.4678 120.7514 114.1552 125.0934 113.9434 121.7463 124.3103 109.1349 111.9947 109.1331 108.2797 109.9888 108.2928 122.4538 108.0919 129.4542 112.3416 122.3183 125.3401 110.8547 110.8499 111.4371 108.8419 107.3532 107.3574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 2 3 4 12 7 8 7 8 9 10 11 9 10 11 1 2 1 2 1 12 1 12 13 14 15 13 14 15 -179.9947 -0.0064 0.0018 -179.9822 -179.9954 -0.009 -0.009 179.9775 -60.0968 -179.9781 60.1254 119.9182 0.037 -119.8595 0.0097 179.9969 179.9955 -0.0173 0.0036 179.987 -179.9825 0.001 60.5106 -60.4808 -179.9862 -119.5044 119.5043 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2360 LenP2D= 8134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00869 0.00885 0.01238 0.01389 0.01537 0.01649 0.02132 0.02455 0.07188 0.07395 0.07464 0.07770 0.11773 0.16000 0.16000 0.16000 0.16018 0.16166 0.16295 0.20737 0.23682 0.25027 0.25333 0.25639 0.27322 0.30214 0.34061 0.34286 0.34300 0.34319 0.34327 0.34478 0.35341 0.35995 0.36566 0.40256 0.43836 0.47030 0.54009 RFO step: Lambda=-2.56176094D-06. 1 2 0.00101333 0.00000095 0.00000090 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.46701 3.40977 3.20625 2.68468 2.78602 2.64792 2.59137 2.84302 2.08619 2.08351 2.08620 2.05368 2.09034 2.09034 2.08195 1.58390 2.13268 2.04057 2.10994 1.97163 2.10327 2.20828 1.93045 1.87525 1.93047 1.90815 1.91092 1.90811 2.17145 1.87674 2.23499 1.95194 2.10972 2.22152 1.95145 1.95146 1.91417 1.87737 1.88338 1.88338 3.14137 0.00019 -0.00015 3.14152 -3.14149 0.00010 0.00008 -3.14151 -1.05970 -3.14122 1.06047 2.08191 0.00039 -2.08110 -0.00019 -3.14135 3.14138 0.00022 0.00007 3.14158 -3.14152 -0.00001 1.05323 -1.05306 -3.14151 -2.08836 2.08853 0.00008 0.00011 -0.00009 -0.00043 0.00003 0.00013 -0.00038 -0.00056 0.00016 -0.00008 -0.00025 -0.00008 -0.00010 -0.00005 -0.00005 -0.00010 -0.00011 -0.00025 -0.00004 0.00029 0.00008 0.00007 -0.00015 -0.00003 0.00010 -0.00004 -0.00005 0.00006 -0.00004 -0.00035 0.00000 0.00035 0.00007 -0.00022 0.00015 -0.00001 -0.00001 0.00008 0.00006 -0.00007 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00114 0.00140 -0.00012 0.00021 0.00044 -0.00067 -0.00048 0.00010 -0.00009 -0.00002 -0.00008 -0.00001 -0.00007 -0.00007 -0.00006 -0.00034 0.00017 0.00030 -0.00047 0.00023 -0.00043 0.00020 -0.00023 -0.00015 -0.00023 0.00026 0.00009 0.00026 -0.00043 -0.00003 0.00046 -0.00015 -0.00097 0.00112 -0.00011 -0.00010 0.00033 -0.00009 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00009 0.00000 -0.00010 0.00009 -0.00001 -0.00010 -0.00003 0.00004 -0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00000 0.00013 -0.00079 -0.00098 -0.00003 0.00021 -0.00050 -0.00076 0.00043 -0.00017 -0.00072 -0.00017 -0.00027 -0.00009 -0.00009 -0.00026 -0.00023 -0.00120 -0.00028 0.00148 0.00008 0.00050 -0.00058 -0.00001 0.00053 -0.00005 -0.00046 0.00043 -0.00046 -0.00135 0.00012 0.00123 0.00030 -0.00094 0.00063 0.00011 0.00009 0.00006 0.00080 -0.00055 -0.00055 0.00074 -0.00069 0.00057 0.00021 -0.00023 -0.00017 -0.00030 -0.00024 -0.00030 -0.00005 0.00021 -0.00022 0.00002 0.00028 0.00071 -0.00079 0.00064 -0.00086 -0.00028 0.00011 -0.00035 0.00004 0.00055 -0.00062 -0.00003 0.00062 -0.00055 0.00005 0.00126 0.00061 -0.00111 0.00018 0.00066 -0.00117 -0.00124 0.00053 -0.00025 -0.00074 -0.00025 -0.00029 -0.00016 -0.00016 -0.00032 -0.00057 -0.00103 0.00002 0.00101 0.00031 0.00007 -0.00038 -0.00024 0.00037 -0.00027 -0.00020 0.00052 -0.00020 -0.00178 0.00009 0.00169 0.00015 -0.00191 0.00176 0.00001 -0.00001 0.00039 0.00070 -0.00057 -0.00057 0.00070 -0.00066 0.00054 0.00020 -0.00022 -0.00015 -0.00029 -0.00022 -0.00020 -0.00005 0.00011 -0.00013 0.00001 0.00018 0.00067 -0.00076 0.00061 -0.00082 -0.00027 0.00010 -0.00034 0.00003 0.00042 -0.00049 -0.00003 0.00049 -0.00041 0.00005 3.46827 3.41038 3.20514 2.68486 2.78668 2.64675 2.59013 2.84355 2.08594 2.08277 2.08595 2.05339 2.09019 2.09018 2.08163 1.58333 2.13165 2.04059 2.11095 1.97195 2.10334 2.20790 1.93020 1.87563 1.93020 1.90795 1.91144 1.90791 2.16967 1.87683 2.23668 1.95209 2.10782 2.22328 1.95145 1.95145 1.91456 1.87808 1.88281 1.88282 -3.14112 -0.00047 0.00039 -3.14146 3.14147 -0.00006 -0.00020 3.14146 -1.05990 -3.14128 1.06058 2.08177 0.00040 -2.08093 0.00048 3.14107 -3.14120 -0.00060 -0.00020 -3.14151 3.14133 0.00002 1.05365 -1.05354 -3.14154 -2.08787 2.08812 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000142 0.005236 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.586338e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 5 5 7 8 8 8 6 7 6 4 5 6 7 8 9 10 11 12 13 14 15 1.8347 1.8044 1.6967 1.4207 1.4743 1.4012 1.3713 1.5045 1.104 1.1025 1.104 1.0868 1.1062 1.1062 1.1017 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 6 4 4 5 3 3 7 3 3 3 9 9 10 1 1 2 1 1 4 4 4 4 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 5 6 6 7 8 8 9 10 11 10 11 11 2 3 3 4 12 12 13 14 15 14 15 15 90.7507 122.1933 116.9158 120.8909 112.9663 120.5085 126.5252 110.6064 107.4442 110.6078 109.3288 109.4875 109.3267 124.4151 107.5294 128.0555 111.8377 120.8783 127.284 111.8097 111.8102 109.674 107.5655 107.9097 107.9099 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 7 7 6 6 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 2 3 4 12 7 8 7 8 9 10 11 9 10 11 1 2 1 2 1 12 1 12 13 14 15 13 14 -180.0129 0.0108 -0.0088 -180.004 180.0058 0.0057 0.0048 180.0047 -60.7165 -179.9789 60.7605 119.2845 0.0222 -119.2385 -0.0111 180.0137 -180.0121 0.0127 0.0042 -180.001 180.0044 -0.0008 60.3458 -60.3357 -179.9952 -119.6544 119.6642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1902 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.021829 0.000000 2.582924 2.777601 0.000000 2.557879 3.968199 1.394508 0.000000 4.016002 3.302019 1.460989 2.482459 0.000000 1.778484 1.668467 1.400528 2.346176 2.539425 0.000000 1.728712 4.150035 2.292305 1.339395 3.654955 2.511765 0.000000 4.008708 5.286839 2.522131 1.492219 2.926707 3.750226 2.504775 0.000000 4.562569 4.030733 2.092818 2.772044 1.094230 3.233171 3.999777 2.868622 0.000000 4.392667 2.830125 2.126015 3.399478 1.091380 2.678266 4.417966 4.009357 1.771326 0.000000 4.562393 4.030304 2.092833 2.772232 1.094281 3.232861 3.999841 2.868876 1.792600 1.771515 0.000000 2.481070 5.187934 3.324848 2.153617 4.612867 3.574590 1.081142 2.827709 4.859288 5.445517 4.859328 0.000000 4.592536 5.546651 2.846008 2.141896 2.910859 4.131818 3.215261 1.094565 2.444316 3.962136 3.027865 3.576057 0.000000 4.592314 5.546218 2.845771 2.141884 2.910536 4.131440 3.215253 1.094628 3.027258 3.961943 2.444203 3.576076 1.780500 0.000000 4.347260 6.114197 3.429681 2.149889 4.008735 4.494459 2.649029 1.095581 3.924090 5.083256 3.924262 2.524058 1.764571 1.764670 0.000000 2.2272512 1.2920033 0.8262786 -9.94641 -9.92728 -9.92139 -7.72568 -7.63306 -5.74756 -5.74252 -5.73651 -5.65658 -5.64889 -5.64410 -0.93872 -0.78825 -0.74967 -0.67995 -0.66893 -0.61167 -0.56222 -0.51406 -0.45405 -0.44796 -0.42107 -0.39964 -0.39553 -0.37990 -0.36335 -0.36046 -0.32822 -0.31977 -0.26852 -0.25918 -0.17951 -0.17364 -0.05343 -0.01389 0.00086 0.05001 0.07012 0.07327 0.10230 0.10777 0.12608 0.12643 0.13883 0.14296 0.17589 0.18030 0.20478 0.20697 0.22998 0.25560 0.25673 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1.30265 -0.63874 -0.42887 -0.54524 0.28166 0.00008 0.05669 -0.00014 -0.09707 0.00013 -0.21345 -0.01971 -0.65552 0.27563 -0.74253 0.88958 0.13738 0.86273 -0.08616 -0.00057 -0.06675 1.06394 2.57424 0.00076 -0.07417 0.22009 -1.09548 0.74932 0.00001 0.00243 -0.00001 0.01663 -0.04958 -0.05875 -0.11587 0.09374 -0.03753 -0.00885 -0.05303 -0.11101 0.08554 0.03704 -0.02204 0.02014 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74107 1.22730 0.97811 1.00703 1.09941 0.82610 1.79347 1.79596 1.80716 0.21072 0.21017 0.20913 0.64878 0.68157 0.81588 0.29660 0.42198 0.83418 0.74102 1.22739 0.97723 1.00924 1.06394 0.86040 1.79111 1.80627 1.79946 0.21311 0.21028 0.21196 0.59416 0.79238 0.69418 0.34959 0.81919 0.78091 1.15918 0.83106 0.82951 0.68049 0.97318 0.97736 1.14150 -0.00982 0.10475 0.39898 1.17432 0.81419 0.76683 0.16338 0.86065 0.90177 0.83859 -0.24784 -0.11544 0.19071 1.17419 0.81436 0.73716 0.69677 0.99503 0.75713 0.96257 0.21334 0.07655 0.18825 1.17448 0.81413 0.77495 0.64193 0.91575 0.84505 0.80378 0.11167 0.23857 0.30148 1.17419 0.81419 0.73920 0.69720 0.87546 0.95141 0.87269 0.17808 0.16989 0.30447 1.17414 0.81432 0.72503 0.71426 0.87877 0.94090 0.93834 0.15547 0.22382 0.20685 0.51431 0.24820 0.50503 0.21582 0.51429 0.24823 0.50937 0.20012 0.51160 0.25197 0.51157 0.25203 0.51051 0.24130 6.0180 -1.2655 0.0001 6.1496 -68.8090 -56.9648 -64.2198 -0.4809 0.0015 0.0010 -5.4778 6.3664 -0.8886 -0.4809 0.0015 0.0010 105.8056 -21.7007 -0.0051 30.7960 -1.3950 -0.0039 23.9952 -10.0400 -0.0029 0.0005 -1193.5885 -626.8639 -86.7185 10.6822 0.0073 20.2492 0.0130 0.0051 0.0035 -298.2775 -211.5611 -126.9581 0.0085 0.0049 -5.1581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1902 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.124630 0.000000 2.622595 2.788029 0.000000 2.641401 4.040259 1.420671 0.000000 4.054135 3.204786 1.474299 2.534494 0.000000 1.834661 1.696673 1.401220 2.404996 2.501635 0.000000 1.804372 4.266364 2.327886 1.371294 3.716919 2.590075 0.000000 4.116793 5.325200 2.540045 1.504463 2.970305 3.798080 2.568974 0.000000 4.640484 3.941723 2.130242 2.856725 1.103964 3.224459 4.102074 2.944841 0.000000 4.317872 2.583194 2.088955 3.412232 1.102548 2.528700 4.412181 4.049533 1.800025 0.000000 4.640244 3.941086 2.130263 2.857040 1.103969 3.224208 4.102209 2.945534 1.802951 1.800006 0.000000 2.539596 5.307948 3.376025 2.206127 4.703062 3.653936 1.086758 2.945231 4.998702 5.464910 4.998906 0.000000 4.708372 5.571736 2.874186 2.173379 2.957181 4.180074 3.294007 1.106163 2.520835 4.021835 3.094714 3.706319 0.000000 4.708351 5.571615 2.874126 2.173384 2.956978 4.180083 3.294063 1.106162 3.093620 4.021842 2.521326 3.706404 1.784865 0.000000 4.454313 6.171248 3.443286 2.143185 4.055088 4.548081 2.692312 1.101718 4.007910 5.119664 4.008517 2.633082 1.785192 1.785194 0.000000 2.1220963 1.2666125 0.8013436 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2353 LenP2D= 8068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1044.95272208715 -1044.97179871718 -0.019076630033 -1045.05636511894 -0.084566401764 -1045.05313456153 0.003230557408 -1045.09766780505 -0.044533243518 -1045.09937855732 -0.001710752264 -1045.09956352829 -0.000184970971 -1045.09959828658 -0.000034758289 -1045.09960081128 -0.000002524705 -1045.09960163509 -0.000000823807 -1045.09981352457 -0.000211889484 -1045.09981374296 -0.000000218386 -1045.09981372287 0.000000020088 -1045.09981375254 -0.000000029673 -1045.09981375590 -0.000000003353 -1045.09981375621 -0.000000000319 -1045.09981375625 -0.000000000040 -1045.09981375625 0.000000000001 -1045.09981375626 -0.000000000008 -1045.09981376 19 1.042338354684e+03 -3.494179130862e+03 8.951011048618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19631659. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36765404e+00 -4.97900723e-01 5.20813265e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.027198042 0.028396827 0.000002301 -0.016673916 -0.013301441 0.000005441 -0.010805537 0.001028225 0.000006422 0.025182398 -0.016720639 0.000006203 -0.000928110 -0.000745412 0.000015658 0.000280539 -0.013530067 -0.000020242 0.023183598 0.026082918 0.000005001 0.000793462 -0.002025230 0.000022581 0.003718851 -0.004143376 -0.004239241 -0.008650832 0.003442969 0.000011472 0.003685431 -0.004146423 0.004216520 0.001164705 0.003375438 -0.000004074 0.002911161 -0.006072426 -0.004651691 0.002909294 -0.006044799 0.004619241 0.000426996 0.004403437 0.000004409 0.028396827 0.010316723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.10863919436 -1045.10866878340 -0.000029589035 -1045.10866058607 0.000008197321 -1045.10867331857 -0.000012732491 -1045.10867377149 -0.000000452929 -1045.10867378009 -0.000000008592 -1045.10867378149 -0.000000001407 -1045.10867378184 -0.000000000347 -1045.10867378187 -0.000000000028 -1045.10867378189 -0.000000000017 -1045.10867378 10 1.041794119566e+03 -3.477000344098e+03 8.868495174522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19631049. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 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 -88.124313 -88.037037 -14.077799 -9.998210 -9.973683 -9.945399 -9.938514 -9.927122 -7.725626 -7.638876 -5.747829 -5.743178 -5.736508 -5.662696 -5.654628 -5.650082 -0.926788 -0.769067 -0.743994 -0.674322 -0.659817 -0.611751 -0.559774 -0.504913 -0.448667 -0.440014 -0.422363 -0.396021 -0.392071 -0.378077 -0.362090 -0.352116 -0.330637 -0.320080 -0.264372 -0.255410 -0.183511 -0.178206 -0.061531 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74111 1.22725 0.97885 1.00681 1.10110 0.84876 1.79210 1.79472 1.80744 0.21121 0.21074 0.20941 0.62673 0.65983 0.81459 0.34383 0.44291 0.85805 0.74104 1.22736 0.97754 1.00913 1.06704 0.87157 1.79156 1.80468 1.79967 0.21294 0.21058 0.21197 0.60062 0.77111 0.69586 0.39131 0.78851 0.79281 1.15923 0.83105 0.83034 0.69084 0.96495 0.97239 1.13407 0.00314 0.11691 0.40168 1.17441 0.81424 0.76789 0.20324 0.84518 0.88616 0.82934 -0.23431 -0.11392 0.19501 1.17423 0.81436 0.73607 0.70251 0.99774 0.74267 0.95482 0.20374 0.07090 0.19781 1.17459 0.81414 0.77344 0.65648 0.89551 0.83255 0.78514 0.09443 0.22355 0.29653 1.17432 0.81423 0.73743 0.71436 0.83862 0.93707 0.85597 0.17438 0.16473 0.31282 1.17417 0.81434 0.72367 0.72561 0.87245 0.93402 0.93360 0.15411 0.21903 0.21207 0.51008 0.25398 0.49900 0.23214 0.51007 0.25396 0.50630 0.21261 0.50640 0.25665 0.50640 0.25665 0.50779 0.24715 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S N C C C C C H H H H H H H 0.324559 0.034696 -0.104601 0.632760 -0.594856 -0.546373 -0.723933 -0.763067 0.235939 0.268866 0.235965 0.281092 0.236945 0.236944 0.245063 0.00000 2.34061429e+00 -4.38572263e-01 2.37868596e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9492 -1.1147 0.0006 6.0528 -67.9913 -57.2601 -64.7823 -0.7926 -0.0004 0.0001 -4.6467 6.0845 -1.4377 -0.7926 -0.0004 0.0001 105.8439 -16.2820 -0.0029 31.8677 -0.1289 0.0011 24.1260 -9.3939 0.0011 0.0008 -1207.9712 -658.7120 -88.1591 -4.2835 -0.0238 5.9718 0.0020 -0.0184 -0.0066 -303.6769 -215.6628 -132.9293 0.0025 -0.0049 -9.9447 0 -1045.1086738 7.302E-9 2.29E-4 -3.4547161,4.5236477,-1.0689316,-0.5892467,-0.000283,0.0000954 C01 [X(C5H7N1S2)] 2.3406143 -0.4385723 0.0002379 @ -0.000003726 0.000233094 -0.000015242 0.000301402 0.000368683 -0.000011393 -0.000561580 0.000357671 -0.000011923 -0.000346376 0.000455943 -0.000000067 0.000061187 -0.000230950 -0.000002810 0.000145359 -0.000696770 0.000037004 0.000321933 -0.000662579 0.000007027 0.000163817 -0.000059387 -0.000002458 -0.000078657 0.000042020 0.000031584 0.000262947 0.000018567 0.000000273 -0.000078243 0.000044285 -0.000031256 -0.000207511 0.000041614 -0.000000861 0.000020621 0.000103957 -0.000002612 0.000019384 0.000104437 0.000002689 -0.000020556 -0.000120585 0.000000045 138.1902 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000138451 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7NS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1902 0 1 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29094.inp" -scrdir="/scratch/" chk=000138451-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 000138451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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| 0.000748 0.000237 0.005809 0.001251 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.100690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.2480553899 110 244 110 38 38 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1902 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.124629 0.000000 2.622595 2.788029 0.000000 2.641400 4.040258 1.420671 0.000000 4.054134 3.204785 1.474298 2.534493 0.000000 1.834660 1.696673 1.401220 2.404996 2.501635 0.000000 1.804372 4.266364 2.327886 1.371294 3.716918 2.590075 0.000000 4.116793 5.325200 2.540046 1.504463 2.970305 3.798080 2.568974 0.000000 4.640485 3.941723 2.130242 2.856726 1.103964 3.224459 4.102074 2.944841 0.000000 4.317871 2.583193 2.088955 3.412232 1.102548 2.528699 4.412180 4.049533 1.800025 0.000000 4.640244 3.941085 2.130263 2.857040 1.103970 3.224208 4.102209 2.945534 1.802951 1.800006 0.000000 2.539596 5.307948 3.376025 2.206127 4.703062 3.653936 1.086758 2.945231 4.998703 5.464909 4.998906 0.000000 4.708372 5.571736 2.874186 2.173379 2.957181 4.180074 3.294007 1.106163 2.520835 4.021834 3.094714 3.706319 0.000000 4.708351 5.571615 2.874127 2.173384 2.956978 4.180084 3.294063 1.106162 3.093621 4.021841 2.521326 3.706404 1.784865 0.000000 4.454313 6.171248 3.443287 2.143185 4.055088 4.548081 2.692312 1.101719 4.007911 5.119664 4.008517 2.633082 1.785193 1.785194 0.000000 C5H7NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1902 AuxInfo=1/0/N:8,5,7,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15SS1NC3CC3C3CHHHHHHH/rB:;;s3;s3;s1s2s3;s1s4;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 2.1220966 1.2666126 0.8013436 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= 2485 NPrTT= 11815 LenC2= 2353 LenP2D= 8068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1044.97026384616 -1044.97171304709 -0.001449200930 -1045.05400803155 -0.082294984456 -1045.06453124956 -0.010523218006 -1045.10594717170 -0.041415922143 -1045.10828867904 -0.002341507345 -1045.10849244038 -0.000203761337 -1045.10855000090 -0.000057560516 -1045.10855409466 -0.000004093765 -1045.10855537738 -0.000001282723 -1045.10866888479 -0.000113507405 -1045.10866903722 -0.000000152434 -1045.10866893055 0.000000106672 -1045.10866906100 -0.000000130448 -1045.10866906298 -0.000000001978 -1045.10866906337 -0.000000000398 -1045.10866906340 -0.000000000023 -1045.10866906340 -0.000000000003 -1045.10866906 18 1.041794120461e+03 -3.477000391444e+03 8.868495465296e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19631229. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19619351. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.70D-15 2.08D-09 XBig12= 3.65D+02 1.44D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.70D-15 2.08D-09 XBig12= 1.35D+02 2.43D+00. 45 vectors produced by pass 2 Test12= 5.70D-15 2.08D-09 XBig12= 1.35D+00 1.69D-01. 45 vectors produced by pass 3 Test12= 5.70D-15 2.08D-09 XBig12= 8.72D-04 6.74D-03. 33 vectors produced by pass 4 Test12= 5.70D-15 2.08D-09 XBig12= 1.46D-07 6.16D-05. 6 vectors produced by pass 5 Test12= 5.70D-15 2.08D-09 XBig12= 1.18D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 5.70D-15 2.08D-09 XBig12= 1.58D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 221 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.995 9.430 101.265 0.000 0.000 44.360 284.945 50.148 221.240 -0.001 0.002 67.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT295.900S 2017-07-12T15:02:32.000+02:00 -88.12432 -88.03703 -14.07780 -9.99821 -9.97368 -9.94540 -9.93851 -9.92712 -7.72563 -7.63887 -5.74783 -5.74318 -5.73651 -5.66269 -5.65462 -5.65008 -0.92679 -0.76907 -0.74399 -0.67432 -0.65982 -0.61175 -0.55977 -0.50491 -0.44867 -0.44002 -0.42236 -0.39602 -0.39207 -0.37808 -0.36209 -0.35212 -0.33064 -0.32008 -0.26437 -0.25541 -0.18351 -0.17820 -0.06153 -0.02255 -0.01660 0.02617 0.06399 0.06946 0.09428 0.10472 0.11949 0.12553 0.13436 0.13942 0.17023 0.17883 0.20412 0.20852 0.22922 0.24931 0.25175 0.27753 0.31454 0.31637 0.31667 0.34178 0.35995 0.36877 0.38678 0.40300 0.41118 0.42747 0.45839 0.51964 0.52602 0.56453 0.57534 0.59630 0.60755 0.64359 0.65726 0.68651 0.76544 0.78851 0.84071 0.88507 0.89391 0.92102 0.98279 0.98796 1.03648 1.06433 1.09004 1.11727 1.15808 1.20825 1.28535 1.39428 5.08359 5.09828 5.14208 5.16751 5.19162 5.21993 7.32424 7.48129 22.34289 22.41120 22.53598 22.59746 22.65229 31.45735 191.55731 191.73971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S N C C C C C H H H H H H H 0.324591 0.034651 -0.104593 0.632748 -0.594889 -0.546314 -0.723951 -0.763062 0.235946 0.268869 0.235972 0.281093 0.236940 0.236939 0.245058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S N C C C C C 0.324591 0.034651 -0.104593 0.632748 0.145899 -0.546314 -0.442857 -0.044125 0.00000 2.31790014e+00 -5.46418090e-01 2.38521781e-04 1.28995102e+02 9.43016004e+00 1.01265398e+02 4.62145920e-04 2.65436694e-05 4.43602872e+01 -11.3913 -7.9285 -0.0032 0.0025 0.0029 5.2402 49.7947 100.7879 192.5314 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 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 48.1889 100.7851 192.5190 234.3993 245.7770 247.4853 312.8697 364.9972 452.1557 499.9572 528.2672 578.7050 602.2593 715.2068 775.8479 820.0563 917.0234 1007.8976 1047.4104 1105.6604 1117.8317 1147.0987 1187.6642 1304.8596 1342.0669 1407.6236 1434.2456 1460.6017 1464.2075 1478.1211 1486.7366 1611.2005 2979.9880 2986.6583 3056.7809 3085.1234 3096.2178 3105.0458 3246.6343 1.0574 3.6329 1.3253 3.5581 6.1233 2.3611 2.8091 6.0922 7.2837 5.6087 7.4314 4.3704 5.2085 1.2315 5.3641 3.8984 5.7909 1.3876 1.4690 1.8820 1.3119 1.7430 3.6709 4.5245 4.2321 1.2746 1.1890 1.0937 1.0440 1.0756 1.0433 6.4023 1.0379 1.0330 1.0983 1.1029 1.1010 1.0974 1.0973 0.0014 0.0217 0.0289 0.1152 0.2179 0.0852 0.1620 0.4782 0.8774 0.8260 1.2219 0.8623 1.1131 0.3712 1.9024 1.5446 2.8692 0.8305 0.9495 1.3555 0.9658 1.3513 3.0508 4.5389 4.4911 1.4879 1.4410 1.3747 1.3187 1.3845 1.3587 9.7923 5.4307 5.4292 6.0466 6.1847 6.2187 6.2340 6.8146 0.0694 0.5215 1.5508 6.9714 0.6846 0.3473 2.4886 2.2133 13.5213 0.0246 0.6594 8.0102 0.4894 58.7733 7.3512 5.6844 43.0007 8.1668 7.0370 135.4146 0.2352 8.3929 46.8969 105.6858 89.9135 11.8002 41.6679 45.8444 5.5719 7.6708 33.9922 9.4883 11.8650 64.5982 13.9979 24.2766 2.2220 13.1532 3.9675 16 16 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.48 -0.03 0.33 0.00 0.00 -0.48 -0.48 0.03 0.33 0.00 0.00 0.02 0.05 0.14 -0.14 -0.05 -0.14 -0.14 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.23 0.18 0.14 -0.24 0.00 0.00 -0.53 -0.18 -0.14 -0.24 0.00 0.00 0.08 0.15 -0.02 0.27 -0.15 0.02 0.27 0.00 0.00 0.35 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.05 -0.16 0.02 -0.10 0.00 0.00 0.17 0.16 -0.02 -0.10 0.00 0.00 0.11 0.11 0.45 -0.36 -0.11 -0.45 -0.36 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 -0.09 0.17 0.32 -0.18 0.00 0.00 -0.46 -0.17 -0.32 -0.18 0.00 0.00 -0.25 -0.19 -0.05 -0.08 0.19 0.05 -0.08 0.00 0.00 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