Gaussian 09 GINC-KIMIK2065 CBGUSER 000290014 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.12339999999995 0 1 AuxInfo=1/0/N:10,7,6,8,9,5,4,2,3,1/E:(8,9)/CRV:2.3,4.3,5.3,7.1,8.1,9.1/rA:17SO1O1O1NCC3C3C3CHHHHHHH/rB:s1;s1;;;s1;s1;s5s7;s4s5s6;s8;s6;s6;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5976.inp" -scrdir="/scratch/" chk=000290014.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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 1 1 4 5 5 5 6 6 6 7 7 8 10 10 10 2 3 6 7 9 8 9 14 9 11 12 8 13 10 15 16 17 1.4494 1.4471 1.7954 1.6944 1.2104 1.4129 1.4402 1.0298 1.4767 1.1168 1.1203 1.3445 1.0938 1.4935 1.103 1.1032 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 8 9 1 1 1 9 9 11 1 1 8 5 5 7 4 4 5 8 8 8 15 15 16 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 3 6 7 6 7 7 9 14 14 9 11 12 11 12 12 8 13 13 7 10 10 5 6 6 15 16 17 16 17 17 118.7349 105.834 110.6701 106.3926 110.8693 102.8916 126.627 118.3735 114.9895 116.9581 109.7337 109.1161 109.6646 108.6508 101.6062 124.7465 115.2636 119.9523 121.7745 114.4051 123.8195 115.6836 126.1883 118.0814 111.5146 111.8302 113.1056 106.1127 107.5404 106.322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 9 9 14 14 8 8 14 14 1 1 11 11 12 12 1 1 13 13 5 5 5 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 9 11 12 9 11 12 9 11 12 8 13 8 13 8 13 7 10 7 10 4 6 4 6 4 5 4 5 4 5 5 10 5 10 15 16 17 15 16 17 149.3953 23.6955 -86.8248 -83.4245 150.8758 40.3555 33.2078 -92.4919 156.9878 -135.7109 46.5318 90.3617 -87.3956 -23.0354 159.2074 7.6774 -172.6502 -171.1139 8.5586 -176.9178 5.4133 1.9088 -175.7601 155.2113 -27.3918 -79.0546 98.3423 31.1944 -151.4087 4.9586 -174.6824 -177.3823 2.9767 -72.7569 168.6054 48.6015 106.9079 -11.7298 -131.7337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2948 LenP2D= 10304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.24D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00844 0.01225 0.01344 0.01690 0.02034 0.02181 0.03068 0.04380 0.05698 0.07297 0.07362 0.07880 0.09086 0.09172 0.09801 0.11866 0.12921 0.15770 0.15988 0.16002 0.16059 0.16493 0.17759 0.21654 0.22308 0.23573 0.24917 0.25098 0.30312 0.31741 0.31894 0.33168 0.33361 0.33386 0.33626 0.34379 0.35778 0.38552 0.41977 0.43397 0.44425 0.54774 0.96776 1.01248 RFO step: Lambda=-9.07707393D-07. 1 2 3 0.00245654 0.00000370 0.00000000 0.00001292 0.00001260 0.00001260 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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.08900 3.08657 3.68500 3.51175 2.37927 2.67410 2.65754 1.93816 2.86661 2.08403 2.07585 2.57550 2.05960 2.86130 2.09180 2.07829 2.08940 2.10493 1.90107 1.90746 1.88779 1.91864 1.70042 2.25595 2.04578 1.98041 1.97050 1.79530 1.85269 1.95091 1.93787 1.95022 2.11056 1.98644 2.18164 2.16586 1.99430 2.12303 2.10512 2.12984 2.04621 1.92917 1.93841 1.93396 1.88148 1.88625 1.89280 2.77173 0.66619 -1.38448 -1.19444 2.98321 0.93254 0.79284 -1.31270 2.91982 -2.49396 0.74511 1.44214 -1.60198 -0.52023 2.71884 0.19215 -2.94933 -2.89685 0.24486 -3.03772 0.17065 0.05288 -3.02193 2.51011 -0.69928 -1.75885 1.31494 0.43184 -2.77755 0.09763 -3.04408 3.13032 -0.01139 -1.05403 -3.14158 1.03662 2.08768 0.00012 -2.10486 -0.00023 -0.00013 0.00015 0.00032 0.00019 0.00014 0.00000 -0.00004 -0.00028 -0.00002 0.00000 -0.00011 -0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00001 0.00000 0.00007 0.00003 -0.00002 -0.00009 -0.00010 0.00019 -0.00002 -0.00004 0.00005 -0.00006 -0.00006 0.00012 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00079 -0.00070 0.00149 0.00194 -0.00008 0.00023 -0.00015 -0.00010 -0.00089 0.00003 -0.00001 -0.00020 -0.00007 -0.00008 0.00002 0.00010 -0.00003 0.00012 0.00067 -0.00015 -0.00049 0.00046 -0.00078 -0.00048 0.00014 0.00039 -0.00142 0.00023 0.00006 0.00095 -0.00035 0.00051 -0.00093 -0.00050 0.00138 0.00015 -0.00022 0.00007 -0.00006 -0.00047 0.00059 0.00013 0.00005 0.00016 -0.00034 0.00034 -0.00035 0.00308 0.00252 0.00182 0.00336 0.00280 0.00210 0.00340 0.00284 0.00214 -0.00329 -0.00279 -0.00372 -0.00322 -0.00295 -0.00245 0.00241 0.00157 0.00123 0.00040 0.00008 -0.00110 0.00121 0.00003 -0.00326 -0.00206 -0.00323 -0.00202 -0.00212 -0.00092 0.00051 0.00141 -0.00018 0.00072 0.00106 0.00137 0.00167 0.00024 0.00055 0.00085 -0.00003 0.00006 0.00026 0.00064 0.00031 0.00014 0.00010 -0.00002 -0.00003 -0.00012 -0.00002 -0.00011 0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00025 0.00025 -0.00020 -0.00024 -0.00012 0.00002 0.00031 -0.00015 -0.00017 -0.00038 -0.00040 -0.00012 0.00061 0.00033 -0.00015 -0.00010 -0.00035 0.00048 -0.00028 0.00008 0.00019 -0.00022 0.00020 -0.00001 -0.00019 0.00015 0.00006 -0.00001 -0.00007 0.00005 0.00032 0.00003 0.00042 0.00064 0.00036 0.00074 0.00046 0.00017 0.00056 -0.00070 -0.00101 -0.00077 -0.00107 -0.00048 -0.00078 -0.00006 0.00080 0.00036 0.00122 -0.00029 0.00019 -0.00070 -0.00021 0.00013 -0.00037 -0.00021 -0.00072 0.00031 -0.00020 0.00028 -0.00064 0.00057 -0.00036 -0.00129 -0.00125 -0.00146 -0.00045 -0.00042 -0.00062 -0.00082 -0.00064 0.00175 0.00259 0.00023 0.00038 -0.00005 -0.00012 -0.00093 -0.00010 -0.00003 -0.00030 -0.00003 -0.00010 -0.00001 0.00014 -0.00005 0.00036 0.00093 -0.00036 -0.00074 0.00036 -0.00080 -0.00019 0.00000 0.00023 -0.00185 -0.00014 -0.00004 0.00158 -0.00002 0.00035 -0.00105 -0.00084 0.00186 -0.00014 -0.00013 0.00027 -0.00027 -0.00025 0.00056 -0.00006 0.00020 0.00022 -0.00035 0.00027 -0.00030 0.00340 0.00255 0.00223 0.00402 0.00316 0.00285 0.00386 0.00301 0.00269 -0.00398 -0.00380 -0.00448 -0.00429 -0.00341 -0.00323 0.00234 0.00236 0.00158 0.00161 -0.00021 -0.00091 0.00051 -0.00019 -0.00312 -0.00241 -0.00346 -0.00274 -0.00181 -0.00109 0.00079 0.00076 0.00040 0.00037 -0.00024 0.00011 0.00021 -0.00021 0.00014 0.00024 3.08818 3.08593 3.68675 3.51434 2.37950 2.67448 2.65749 1.93804 2.86568 2.08393 2.07582 2.57520 2.05956 2.86121 2.09179 2.07843 2.08935 2.10529 1.90201 1.90711 1.88705 1.91900 1.69961 2.25576 2.04578 1.98064 1.96865 1.79516 1.85266 1.95249 1.93785 1.95058 2.10951 1.98559 2.18350 2.16572 1.99417 2.12330 2.10485 2.12959 2.04677 1.92911 1.93861 1.93417 1.88113 1.88653 1.89250 2.77512 0.66874 -1.38225 -1.19043 2.98637 0.93539 0.79670 -1.30969 2.92251 -2.49795 0.74131 1.43766 -1.60627 -0.52364 2.71562 0.19449 -2.94697 -2.89527 0.24647 -3.03794 0.16974 0.05339 -3.02212 2.50699 -0.70169 -1.76231 1.31220 0.43004 -2.77864 0.09842 -3.04332 3.13072 -0.01103 -1.05426 -3.14147 1.03683 2.08747 0.00025 -2.10463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000074 0.008604 0.002458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.960284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 4 5 5 5 6 6 6 7 7 8 10 10 10 2 3 6 7 9 8 9 14 9 11 12 8 13 10 15 16 17 1.6346 1.6333 1.95 1.8583 1.2591 1.4151 1.4063 1.0256 1.5169 1.1028 1.0985 1.3629 1.0899 1.5141 1.1069 1.0998 1.1057 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 8 8 9 1 1 1 9 9 11 1 1 8 5 5 7 4 4 5 8 8 8 15 15 16 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 3 6 7 6 7 7 9 14 14 9 11 12 11 12 12 8 13 13 7 10 10 5 6 6 15 16 17 16 17 17 120.6034 108.9235 109.2895 108.1624 109.9301 97.4268 129.2567 117.2146 113.4693 112.9014 102.8633 106.1515 111.7791 111.0319 111.7395 120.9261 113.8144 124.9986 124.0946 114.2649 121.6405 120.6144 122.0311 117.2392 110.5335 111.0626 110.8075 107.8008 108.0744 108.4496 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 9 9 14 14 8 8 14 14 1 1 11 11 12 12 1 1 13 13 5 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 9 11 12 9 11 12 9 11 12 8 13 8 13 8 13 7 10 7 10 4 6 4 6 4 5 4 5 4 5 5 10 5 10 15 16 17 15 16 158.8081 38.17 -79.3248 -68.4366 170.9253 53.4305 45.4261 -75.212 167.2932 -142.8935 42.6915 82.6284 -91.7866 -29.8068 155.7781 11.0095 -168.9841 -165.9772 14.0292 -174.0487 9.7777 3.03 -173.1436 143.8185 -40.0659 -100.7748 75.3407 24.7428 -159.1417 5.5939 -174.413 179.3541 -0.6528 -60.3913 -179.9995 59.394 119.615 0.0067 -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|-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 0 154.12339999999995 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 0.74088 1.22761 0.97417 1.00727 1.15410 0.39185 1.80022 1.79999 1.80091 0.20794 0.20835 0.20712 0.75356 0.75408 0.76445 0.38221 0.46906 0.23647 1.13253 0.85907 0.95419 1.03199 1.08823 1.22912 1.09469 0.35484 0.47335 0.36961 1.13254 0.85906 0.95552 1.02574 1.20344 1.22472 0.98075 0.44265 0.46747 0.27506 1.13246 0.85920 0.97602 0.83429 1.25067 1.14218 1.01251 0.36583 0.25037 0.34780 1.15920 0.83108 0.82714 0.75507 0.98617 0.96289 1.15690 0.23500 0.05881 0.47401 1.17410 0.81406 0.71962 0.77045 0.89451 0.90794 0.96041 0.10589 0.14909 0.22787 1.17406 0.81416 0.74009 0.59090 0.89881 0.92937 0.92417 0.01142 0.27302 0.26604 1.17447 0.81418 0.77603 0.22504 0.94822 0.83159 0.76539 -0.09236 -0.17056 0.18424 1.17451 0.81413 0.79644 0.20307 0.90409 0.84870 0.75077 0.11491 0.05834 0.14387 1.17415 0.81434 0.72423 0.72880 0.90163 0.91159 0.94127 0.18125 0.19727 0.21708 0.48744 0.19840 0.48664 0.18681 0.50075 0.19387 0.48453 0.17060 0.50416 0.23622 0.50643 0.23525 0.50661 0.24722 6.0064 -2.4624 1.4011 6.6411 -72.2267 -65.5287 -71.9688 -11.7075 -1.7566 2.5486 -2.3186 4.3793 -2.0607 -11.7075 -1.7566 2.5486 88.7133 -21.2613 -0.4572 -4.4974 3.2853 -8.3362 23.5751 12.3053 -3.7173 -5.2499 -1062.7073 -773.2586 -200.9839 -30.5381 13.5201 -44.7338 -21.0122 -14.6588 -9.8286 -295.9006 -232.5062 -158.5814 5.1671 -1.2210 -2.7061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:10,7,6,8,9,5,4,2,3,1/E:(8,9)/CRV:2.3,4.3,5.3,7.1,8.1,9.1/rA:17SO1O1O1NCC3C3C3CHHHHHHH/rB:s1;s1;;;s1;s1;s5s7;s4s5s6;s8;s6;s6;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.634630 0.000000 1.633344 2.838713 0.000000 4.015690 5.305539 4.326740 0.000000 3.142549 4.526025 3.757067 2.316533 0.000000 1.950019 2.922682 2.907923 2.431522 2.496333 0.000000 1.858339 2.851736 2.861914 4.315280 2.453996 2.862309 0.000000 2.813218 4.028244 3.601473 3.660241 1.415072 3.013872 1.362894 0.000000 2.899301 4.219070 3.473669 1.259054 1.406309 1.516946 3.076582 2.549255 0.000000 4.240222 5.311243 4.932042 4.754935 2.460910 4.480697 2.513001 1.514136 3.822393 0.000000 2.444649 2.891729 3.764990 3.053703 2.927104 1.102819 3.077843 3.266389 2.181453 4.605481 0.000000 2.490185 3.264972 3.035514 2.617963 3.396753 1.098494 3.812024 4.036418 2.168843 5.517611 1.822169 0.000000 2.505372 3.028143 3.405807 5.404618 3.463802 3.841190 1.089891 2.179282 4.165095 2.810409 3.934493 4.746107 0.000000 4.140528 5.550498 4.584145 2.460682 1.025632 3.393999 3.334015 2.093280 2.044134 2.564418 3.807745 4.193612 4.259081 0.000000 4.823173 6.073576 5.194044 4.895802 2.754501 5.036211 3.234218 2.166487 4.144457 1.106930 5.342111 5.989458 3.565748 2.534096 0.000000 4.480245 5.328221 5.197143 5.717515 3.401498 5.094859 2.627760 2.167728 4.684850 1.099781 5.149229 6.139896 2.468418 3.637192 1.783015 0.000000 4.887171 5.845606 5.764551 4.867916 2.750833 4.784308 3.241850 2.168985 4.051258 1.105662 4.715775 5.846597 3.581097 2.676864 1.790869 1.789317 0.000000 1.4449247 1.0146029 0.7112267 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2927 LenP2D= 10123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.46D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -871.806067892215 -871.551271969099 0.254795923116 -872.130270219750 -0.578998250650 -872.222500448216 -0.092230228466 -872.293458313395 -0.070957865179 -872.309976119594 -0.016517806198 -872.311481592612 -0.001505473018 -872.311628240628 -0.000146648016 -872.311653326431 -0.000025085803 -872.311654124675 -0.000000798244 -872.311654857706 -0.000000733031 -872.311670595617 -0.000015737912 -872.311670740899 -0.000000145281 -872.311670650787 0.000000090112 -872.311670774999 -0.000000124212 -872.311670776975 -0.000000001976 -872.311670777305 -0.000000000330 -872.311670777345 -0.000000000040 -872.311670777357 -0.000000000012 -872.311670777359 -0.000000000002 -872.311670777 20 8.709086785106e+02 -3.389482405058e+03 9.790897707886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186900. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36309832e+00 -9.68800768e-01 5.51243636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.101996459 0.025502881 0.040919433 -0.135475739 -0.047538685 0.126859236 -0.051096922 0.028906873 -0.186748050 0.022969558 0.071024526 -0.002364428 -0.012101912 -0.004133763 0.001741335 0.000006294 0.054699066 0.029117808 0.032572259 -0.059615199 0.006961197 0.019747343 0.017575917 0.000720241 0.017570755 -0.061649681 -0.007020875 0.004095864 -0.015566552 -0.000229757 0.003796392 -0.009430982 -0.005231872 0.003632972 -0.012142875 -0.004019454 -0.002003085 0.002855847 -0.001138235 -0.005709075 0.001876669 0.001233684 0.000742461 0.002257290 -0.002728639 -0.001932060 0.001445985 -0.000481456 0.001188435 0.003932682 0.002409831 0.186748050 0.045915835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.394560006105 -872.394621533455 -0.000061527350 -872.394599806543 0.000021726912 -872.394624060998 -0.000024254455 -872.394624911315 -0.000000850317 -872.394618500425 0.000006410889 -872.394618522895 -0.000000022469 -872.394618513202 0.000000009692 -872.394618640289 -0.000000127087 -872.394618654583 -0.000000014293 -872.394618655776 -0.000000001193 -872.394618655884 -0.000000000108 -872.394618655920 -0.000000000036 -872.394618655925 -0.000000000005 -872.394618655917 0.000000000009 -872.394618656 15 8.692775143875e+02 -3.326632106140e+03 9.490064007458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29184810. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -88.302913 -18.788424 -18.767831 -18.767369 -14.087160 -10.058497 -10.017652 -9.971515 -9.959609 -9.946961 -7.895120 -5.914618 -5.913442 -5.912173 -1.003632 -0.973522 -0.912887 -0.879232 -0.770015 -0.754519 -0.691797 -0.630059 -0.615439 -0.552757 -0.510278 -0.475034 -0.458315 -0.442072 -0.430762 -0.424244 -0.409413 -0.400765 -0.396816 -0.387339 -0.381017 -0.324891 -0.265074 -0.258667 -0.250801 -0.240778 -0.238256 -0.232091 -0.114153 -0.085602 -0.041807 -0.026038 -0.015538 0.021346 0.025938 0.070978 0.086072 0.094473 0.101959 0.116540 0.127826 0.139805 0.144663 0.156855 0.208180 0.216148 0.224797 0.244739 0.248135 0.254089 0.272240 0.283436 0.300657 0.319183 0.343133 0.347985 0.374529 0.377776 0.402250 0.436379 0.465667 0.484428 0.514129 0.535126 0.569213 0.591900 0.615501 0.628367 0.635585 0.688267 0.709986 0.732187 0.749139 0.756017 0.788519 0.790312 0.812248 0.833681 0.838524 0.886785 0.909055 0.926086 0.970875 1.026066 1.049787 1.068644 1.097352 1.170746 1.178763 1.231789 1.340714 1.386578 1.483111 1.623343 5.068893 5.083188 5.116548 7.315552 22.298232 22.361468 22.553892 22.563676 22.635039 31.430236 41.410205 41.425619 41.498695 191.548889 121.098154 29.117228 29.119367 29.119463 22.044384 15.958276 15.958734 15.952961 15.953079 15.955576 18.405588 17.468759 17.472897 17.475795 2.456843 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PT702.700S 2018-04-12T20:36:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C H H H H H H H 1.119747 -0.587623 -0.566949 -0.171341 -0.446270 -0.723932 -0.622019 0.543773 0.191161 -0.791605 0.314155 0.326548 0.305383 0.344862 0.259622 0.258318 0.246170 0.00000 -10.05850 -10.01765 -9.97151 -9.95961 -9.94696 -7.89512 -5.91462 -5.91344 -5.91217 -1.00363 -0.97352 -0.91289 -0.87923 -0.77002 -0.75452 -0.69180 -0.63006 -0.61544 -0.55276 -0.51028 -0.47503 -0.45831 -0.44207 -0.43076 -0.42424 -0.40941 -0.40076 -0.39682 -0.38734 -0.38102 -0.32489 -0.26507 -0.25867 -0.25080 -0.24078 -0.23826 -0.23209 -0.11415 -0.08560 -0.04181 -0.02604 -0.01554 0.02135 0.02594 0.07098 0.08607 0.09447 0.10196 0.11654 0.12783 0.13981 0.14466 0.15685 0.20818 0.21615 0.22480 0.24474 0.24814 0.25409 0.27224 0.28344 0.30066 0.31918 0.34313 0.34798 0.37453 0.37778 0.40225 0.43638 0.46567 0.48443 0.51413 0.53513 0.56921 0.59190 0.61550 0.62837 0.63558 0.68827 0.70999 0.73219 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22740 0.97731 1.00602 1.13845 0.58891 1.79686 1.79788 1.79692 0.20899 0.20966 0.20798 0.69953 0.70581 0.71080 0.42961 0.51818 0.30195 1.13289 0.85889 0.98028 1.02316 1.00068 1.20429 1.04660 0.37758 0.50279 0.41371 1.13290 0.85889 0.98005 1.02274 1.21784 1.21360 0.81866 0.49797 0.50276 0.28767 1.13257 0.85911 0.98110 0.85734 1.24563 1.09504 1.02065 0.39252 0.25623 0.36077 1.15916 0.83112 0.82784 0.73520 1.00433 0.96426 1.15322 0.23133 0.03163 0.45219 1.17434 0.81404 0.72694 0.77438 0.86129 0.87059 0.92600 0.10906 0.20602 0.19726 1.17434 0.81415 0.73884 0.65283 0.84750 0.89159 0.88342 0.01312 0.26504 0.28474 1.17447 0.81424 0.77468 0.23542 0.93962 0.82162 0.77486 -0.10408 -0.14595 0.18338 1.17455 0.81421 0.79384 0.23401 0.87725 0.84311 0.75756 0.13318 0.04674 0.15014 1.17418 0.81433 0.72505 0.73439 0.89013 0.91073 0.93854 0.17754 0.19497 0.20892 0.49720 0.19551 0.49845 0.18648 0.50168 0.20719 0.48684 0.16757 0.50371 0.24862 0.50746 0.23446 0.50414 0.24512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C H H H H H H H 0.936717 -0.540867 -0.533077 -0.200971 -0.390269 -0.659913 -0.565559 0.531724 0.175421 -0.768778 0.307292 0.315067 0.291129 0.345584 0.247678 0.258082 0.250740 0.00000 2.52922576e+00 -1.15459845e+00 8.00631177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4287 -2.9347 2.0350 7.3540 -73.6230 -67.0304 -72.4890 -11.5214 -1.9873 3.2958 -2.5755 4.0171 -1.4415 -11.5214 -1.9873 3.2958 102.8565 -28.1291 10.1499 -1.9809 3.0101 -6.5094 27.2241 10.0138 2.1080 -4.4948 -1180.7073 -804.3716 -236.1415 -41.3035 12.1946 -51.5358 3.0130 -16.5559 4.0388 -318.2043 -251.6494 -171.7567 12.2926 3.1462 -2.1662 0 -872.3946187 4.597E-9 1.671E-4 -1.9148501,2.9866004,-1.0717502,-8.5658713,-1.4774773,2.4503502 C01 [X(C5H7N1O3S1)] 2.5292258 -1.1545985 0.8006312 @ -0.000541904 0.000047288 -0.000128774 0.000194318 0.000028825 -0.000136401 0.000063640 0.000022206 0.000120858 0.000067400 0.000165813 -0.000055681 0.000131262 0.000178099 -0.000071960 0.000406049 0.000234946 0.000053906 0.000494886 -0.000314502 0.000038442 -0.000145796 -0.000141666 0.000027283 -0.000384095 -0.000322350 0.000152665 -0.000003207 0.000157626 -0.000002783 -0.000074175 0.000011064 -0.000013958 -0.000012295 -0.000014979 -0.000005141 -0.000136034 0.000059022 0.000016526 -0.000041667 -0.000007832 0.000010124 -0.000020102 -0.000027361 -0.000016892 0.000018865 -0.000048978 0.000009764 -0.000017143 -0.000027222 0.000002022 154.12339999999995 AuxInfo=1/0/N:10,7,6,8,9,5,4,2,3,1/E:(8,9)/CRV:2.3,4.3,5.3,7.1,8.1,9.1/rA:17SO1O1O1NCC3C3C3CHHHHHHH/rB:s1;s1;;;s1;s1;s5s7;s4s5s6;s8;s6;s6;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000290014 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:10,7,6,8,9,5,4,2,3,1/E:(8,9)/CRV:2.3,4.3,5.3,7.1,8.1,9.1/rA:17SO1O1O1NCC3C3C3CHHHHHHH/rB:s1;s1;;;s1;s1;s5s7;s4s5s6;s8;s6;s6;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6515.inp" -scrdir="/scratch/" chk=000290014-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 000290014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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| 0.000540 0.000166 0.011152 0.004382 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.465282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.9535894110 122 280 122 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:10,7,6,8,9,5,4,2,3,1/E:(8,9)/CRV:2.3,4.3,5.3,7.1,8.1,9.1/rA:17SO1O1O1NCC3C3C3CHHHHHHH/rB:s1;s1;;;s1;s1;s5s7;s4s5s6;s8;s6;s6;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.634630 0.000000 1.633344 2.838713 0.000000 4.015690 5.305539 4.326740 0.000000 3.142549 4.526025 3.757068 2.316532 0.000000 1.950019 2.922682 2.907924 2.431523 2.496333 0.000000 1.858339 2.851735 2.861914 4.315280 2.453996 2.862309 0.000000 2.813218 4.028244 3.601473 3.660241 1.415072 3.013872 1.362894 0.000000 2.899301 4.219069 3.473669 1.259054 1.406309 1.516946 3.076581 2.549255 0.000000 4.240222 5.311243 4.932042 4.754934 2.460910 4.480697 2.513001 1.514136 3.822393 0.000000 2.444649 2.891729 3.764990 3.053703 2.927104 1.102819 3.077842 3.266389 2.181453 4.605481 0.000000 2.490185 3.264972 3.035514 2.617963 3.396753 1.098494 3.812024 4.036418 2.168843 5.517611 1.822169 0.000000 2.505372 3.028143 3.405807 5.404618 3.463802 3.841190 1.089892 2.179283 4.165095 2.810409 3.934492 4.746107 0.000000 4.140528 5.550498 4.584146 2.460682 1.025633 3.394000 3.334016 2.093280 2.044134 2.564419 3.807745 4.193611 4.259082 0.000000 4.823173 6.073576 5.194044 4.895801 2.754501 5.036211 3.234218 2.166487 4.144457 1.106931 5.342111 5.989458 3.565748 2.534096 0.000000 4.480245 5.328221 5.197143 5.717515 3.401498 5.094858 2.627760 2.167727 4.684850 1.099780 5.149229 6.139896 2.468419 3.637192 1.783015 0.000000 4.887170 5.845605 5.764550 4.867915 2.750832 4.784308 3.241850 2.168983 4.051258 1.105662 4.715775 5.846596 3.581096 2.676864 1.790869 1.789316 0.000000 C5H7NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:10,7,6,8,9,5,4,2,3,1/E:(8,9)/CRV:2.3,4.3,5.3,7.1,8.1,9.1/rA:17SO1O1O1NCC3C3C3CHHHHHHH/rB:s1;s1;;;s1;s1;s5s7;s4s5s6;s8;s6;s6;s7;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 1.4449248 1.0146029 0.7112268 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= 3081 NPrTT= 15455 LenC2= 2927 LenP2D= 10123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.46D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -871.834329087354 -870.984673161115 0.849655926238 -871.812042096681 -0.827368935565 -872.214036170182 -0.401994073501 -872.261957284688 -0.047921114506 -872.360894509702 -0.098937225014 -872.386422587308 -0.025528077606 -872.393798461487 -0.007375874179 -872.394548169320 -0.000749707832 -872.394599122390 -0.000050953071 -872.394610426557 -0.000011304167 -872.394612744030 -0.000002317473 -872.394613335028 -0.000000590999 -872.394618615526 -0.000005280498 -872.394618729552 -0.000000114025 -872.394618631058 0.000000098493 -872.394618734850 -0.000000103792 -872.394618754269 -0.000000019420 -872.394618754599 -0.000000000330 -872.394618754705 -0.000000000106 -872.394618754703 0.000000000003 -872.394618754712 -0.000000000009 -872.394618755 22 8.692775332285e+02 -3.326632198611e+03 9.490064572170e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29185010. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29174697. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.22D-15 1.85D-09 XBig12= 2.80D+02 6.61D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.22D-15 1.85D-09 XBig12= 1.67D+02 3.26D+00. 51 vectors produced by pass 2 Test12= 6.22D-15 1.85D-09 XBig12= 7.54D-01 2.00D-01. 51 vectors produced by pass 3 Test12= 6.22D-15 1.85D-09 XBig12= 1.18D-03 4.71D-03. 40 vectors produced by pass 4 Test12= 6.22D-15 1.85D-09 XBig12= 3.28D-07 4.89D-05. 7 vectors produced by pass 5 Test12= 6.22D-15 1.85D-09 XBig12= 3.40D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 6.22D-15 1.85D-09 XBig12= 3.12D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.007 -6.733 102.437 -3.259 2.257 69.003 244.318 -55.449 222.216 -13.470 20.040 173.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.100S 2018-04-12T20:38:03.000+02:00 -88.30291 -18.78842 -18.76783 -18.76737 -14.08716 -10.05850 -10.01765 -9.97152 -9.95961 -9.94696 -7.89512 -5.91462 -5.91344 -5.91217 -1.00363 -0.97352 -0.91289 -0.87923 -0.77001 -0.75452 -0.69180 -0.63006 -0.61544 -0.55276 -0.51028 -0.47503 -0.45831 -0.44207 -0.43076 -0.42424 -0.40941 -0.40076 -0.39682 -0.38734 -0.38102 -0.32489 -0.26507 -0.25867 -0.25080 -0.24078 -0.23826 -0.23209 -0.11415 -0.08560 -0.04181 -0.02604 -0.01554 0.02135 0.02594 0.07098 0.08607 0.09447 0.10196 0.11654 0.12783 0.13981 0.14466 0.15686 0.20818 0.21615 0.22480 0.24474 0.24814 0.25409 0.27224 0.28344 0.30066 0.31918 0.34313 0.34799 0.37453 0.37779 0.40225 0.43638 0.46567 0.48443 0.51413 0.53513 0.56921 0.59190 0.61550 0.62837 0.63559 0.68827 0.70999 0.73219 0.74914 0.75602 0.78852 0.79031 0.81225 0.83369 0.83852 0.88679 0.90906 0.92609 0.97088 1.02607 1.04979 1.06864 1.09735 1.17075 1.17876 1.23179 1.34072 1.38658 1.48311 1.62334 5.06889 5.08319 5.11655 7.31555 22.29823 22.36147 22.55389 22.56368 22.63504 31.43024 41.41021 41.42562 41.49870 191.54889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C H H H H H H H 0.936726 -0.540867 -0.533079 -0.200970 -0.390291 -0.659933 -0.565576 0.531760 0.175426 -0.768774 0.307297 0.315071 0.291128 0.345584 0.247677 0.258082 0.250739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 0.936726 -0.540867 -0.533079 -0.200970 -0.044707 -0.037566 -0.274448 0.531760 0.175426 -0.012276 0.00000 -2.54773062e+00 -1.12013069e+00 -7.90800466e-01 1.14007486e+02 -6.73347306e+00 1.02436583e+02 -3.25920542e+00 2.25658628e+00 6.90034784e+01 -10.7673 -3.7285 -0.0002 0.0016 0.0027 8.0558 73.3385 99.5570 143.4777 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 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 73.3360 99.5569 143.4730 149.2703 187.0741 235.4633 250.6032 302.7137 320.2156 375.9705 391.3227 465.4875 499.0176 519.8324 569.6415 668.4122 720.4321 730.0462 750.1773 790.1892 840.5531 865.5066 940.7790 990.5405 1016.8920 1048.3233 1119.5698 1134.6343 1207.1710 1265.1347 1295.4783 1386.1599 1398.5402 1433.6430 1463.1412 1466.5258 1626.0562 1652.9613 2984.2928 3053.3421 3065.4771 3124.9998 3163.5982 3221.6292 3505.8528 5.6830 4.0693 3.6657 1.2686 3.7858 4.8717 5.8528 4.6632 4.5181 5.7994 10.2493 4.9520 6.4713 2.7723 3.4463 2.6127 1.8104 3.7996 1.3058 8.3789 3.9515 2.6472 7.4956 4.4462 1.4494 1.5206 1.1864 1.5297 1.3033 2.1541 3.7527 1.0922 1.2237 1.7390 1.0794 1.1143 7.5564 4.9924 1.0389 1.0584 1.0983 1.0975 1.1070 1.0958 1.0763 0.0180 0.0238 0.0445 0.0167 0.0781 0.1591 0.2166 0.2518 0.2730 0.4830 0.9247 0.6322 0.9495 0.4414 0.6589 0.6878 0.5536 1.1931 0.4330 3.0825 1.6449 1.1683 3.9087 2.5703 0.8830 0.9846 0.8762 1.1603 1.1190 2.0314 3.7107 1.2365 1.4101 2.1058 1.3614 1.4120 11.7716 8.0368 5.4512 5.8138 6.0806 6.3150 6.5280 6.7009 7.7940 5.4569 1.5268 0.3076 0.2940 6.3707 4.8195 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