Gaussian 09 GINC-KIMIK2066 CBGUSER 000061951 EM64L-G09RevD.01 3-Jun-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 144.1533 0 1 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32004.inp" -scrdir="/scratch/" chk=000061951.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 10 10 10 6 7 5 9 8 9 5 6 8 7 11 12 13 14 15 10 16 17 18 1.829 1.8277 1.3462 1.3482 1.3496 1.351 1.386 1.4863 1.3761 1.498 1.0936 1.0936 1.0934 1.0934 1.0843 1.4917 1.094 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 5 8 5 5 6 2 2 4 1 1 1 4 4 11 1 1 1 5 5 13 3 3 4 2 2 3 9 9 9 16 16 17 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 7 9 9 6 8 8 4 7 7 4 11 12 11 12 12 5 13 14 13 14 14 4 15 15 3 10 10 16 17 18 17 18 18 95.2005 114.3566 115.3336 116.9082 116.3726 126.7192 123.8192 120.8254 115.3553 106.0734 109.2016 109.1962 111.1687 111.1684 109.93 106.4624 109.5341 109.5386 110.7075 110.7019 109.8324 122.8415 115.4288 121.7297 127.2764 116.3818 116.3418 109.7097 110.8855 110.7337 108.682 108.7327 108.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 7 7 7 6 6 6 9 9 5 5 9 9 8 8 6 6 8 8 5 5 5 8 8 8 5 5 6 6 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 7 7 7 5 5 9 9 8 8 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 4 11 12 5 13 14 4 7 3 10 4 15 2 10 2 7 2 7 1 11 12 1 11 12 3 15 3 15 1 13 14 1 13 14 16 17 18 16 17 18 0.0785 -119.8087 119.9624 -0.0705 -119.8109 119.6656 -0.0137 179.9947 0.026 179.9821 -0.0048 179.993 -0.0172 -179.9734 -179.9747 0.0173 -0.0048 179.9872 -0.0687 118.5266 -118.6573 179.9649 -61.4398 61.3764 0.0147 -179.983 179.9813 -0.0164 -179.9642 -60.9881 61.0574 0.0435 119.0196 -118.9349 -92.474 27.5839 147.5014 87.4871 -152.4551 -32.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 108 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= 16164 LenC2= 3082 LenP2D= 10979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00872 0.01323 0.01536 0.01796 0.02354 0.02359 0.02389 0.03053 0.04694 0.05183 0.06438 0.07409 0.07542 0.07657 0.10280 0.10689 0.10951 0.11133 0.15647 0.15999 0.16096 0.16209 0.16597 0.23114 0.23502 0.23711 0.24591 0.24998 0.25184 0.27937 0.31823 0.32777 0.34125 0.34300 0.34329 0.34394 0.34400 0.34415 0.34425 0.35334 0.35785 0.44010 0.47979 0.51646 0.52968 0.55218 0.60229 RFO step: Lambda=-1.41176593D-06. 1 2 3 0.00131038 0.00000321 0.00000000 0.00000213 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.62089 3.59159 2.57271 2.59713 2.58219 2.59444 2.68062 2.84824 2.67021 2.85957 2.08451 2.08448 2.08295 2.08299 2.07182 2.84716 2.09181 2.08043 2.08096 1.63676 2.03612 2.04810 2.04135 2.02578 2.21605 2.14679 2.09622 2.04017 1.85106 1.89067 1.89079 1.96209 1.96207 1.90401 1.85543 1.91342 1.91275 1.93980 1.93985 1.90210 2.13346 2.02487 2.12486 2.17611 2.05412 2.05292 1.92063 1.92612 1.92676 1.88097 1.87584 1.93234 -0.00344 -2.11340 2.10657 0.00262 -2.09566 2.10058 0.00272 -3.14042 -0.00463 3.12662 -0.00225 3.14083 0.00443 -3.12683 3.13836 -0.00173 -0.00084 -3.14094 0.00356 2.06673 -2.05974 -3.14072 -1.07755 1.07916 0.00059 3.14061 -3.13834 0.00168 -3.14122 -1.06011 1.06165 -0.00108 2.08003 -2.08140 -1.60925 0.46440 2.60621 1.52275 -2.68679 -0.54498 -0.00008 -0.00017 0.00013 -0.00017 -0.00004 -0.00004 -0.00009 0.00002 0.00002 0.00010 -0.00005 -0.00004 -0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00000 0.00005 0.00006 -0.00010 -0.00008 0.00013 -0.00005 -0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00005 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00002 0.00014 -0.00003 -0.00005 -0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00007 0.00011 -0.00015 0.00003 0.00007 -0.00011 0.00015 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00013 0.00019 0.00006 -0.00011 -0.00006 -0.00018 -0.00105 -0.00032 -0.00030 0.00011 0.00006 0.00016 0.00018 0.00063 0.00001 0.00002 0.00029 0.00028 0.00024 0.00022 -0.00005 -0.00012 0.00008 0.00002 0.00002 0.00008 -0.00026 -0.00010 -0.00036 -0.00008 0.00044 0.00027 -0.00013 -0.00014 0.00026 0.00037 0.00031 -0.00020 -0.00010 -0.00056 0.00017 0.00022 0.00032 -0.00006 -0.00021 -0.00040 -0.00002 -0.00009 0.00011 0.00019 -0.00013 -0.00016 0.00037 -0.00039 -0.00043 -0.00005 -0.00011 0.00064 0.00036 0.00025 0.00055 -0.00031 -0.00045 -0.00029 -0.00092 -0.00146 0.00267 -0.00373 0.00094 0.00146 -0.00270 0.00370 -0.00042 0.00012 -0.00061 -0.00007 -0.00034 0.00017 -0.00082 -0.00013 0.00038 -0.00060 0.00059 0.00005 0.00038 -0.00016 0.00069 0.00102 0.00032 0.00017 0.00051 -0.00020 0.00262 0.00255 0.00279 -0.00332 -0.00339 -0.00315 0.00035 -0.00054 0.00045 -0.00039 -0.00014 -0.00027 -0.00034 -0.00061 -0.00004 0.00024 -0.00042 -0.00039 -0.00032 -0.00034 0.00007 0.00014 -0.00016 0.00001 -0.00002 0.00020 0.00028 0.00004 0.00041 0.00034 -0.00075 -0.00052 0.00059 -0.00007 -0.00037 -0.00011 0.00008 -0.00011 -0.00013 0.00062 -0.00018 0.00004 0.00001 -0.00018 -0.00011 0.00040 -0.00012 0.00009 0.00003 -0.00002 -0.00002 0.00002 0.00021 0.00028 0.00025 0.00028 0.00050 -0.00150 -0.00081 -0.00041 -0.00113 0.00085 0.00115 0.00062 -0.00014 -0.00034 0.00061 -0.00079 0.00019 0.00023 -0.00064 0.00076 -0.00009 0.00010 -0.00025 -0.00006 0.00056 0.00013 0.00076 0.00074 0.00032 0.00094 0.00022 0.00018 0.00004 0.00000 -0.00053 -0.00068 -0.00037 -0.00071 -0.00087 -0.00055 0.00138 0.00203 0.00049 0.00009 0.00073 -0.00081 -0.00070 -0.00086 0.00015 -0.00029 -0.00008 -0.00011 -0.00016 0.00002 -0.00003 0.00026 -0.00014 -0.00011 -0.00008 -0.00012 0.00002 0.00002 -0.00008 0.00004 0.00000 0.00028 0.00002 -0.00006 0.00005 0.00025 -0.00031 -0.00025 0.00046 -0.00021 -0.00011 0.00026 0.00039 -0.00031 -0.00024 0.00005 -0.00002 0.00026 0.00033 -0.00024 -0.00032 0.00000 -0.00014 0.00000 0.00014 0.00018 -0.00014 -0.00014 0.00058 -0.00011 -0.00019 0.00023 0.00038 -0.00086 -0.00044 -0.00015 -0.00058 0.00055 0.00070 0.00034 -0.00106 -0.00180 0.00329 -0.00452 0.00114 0.00169 -0.00334 0.00446 -0.00051 0.00022 -0.00086 -0.00013 0.00022 0.00030 -0.00005 0.00062 0.00069 0.00034 0.00081 0.00023 0.00042 -0.00016 0.00016 0.00034 -0.00005 -0.00054 -0.00036 -0.00075 0.00400 0.00457 0.00328 -0.00324 -0.00266 -0.00396 3.62019 3.59073 2.57286 2.59684 2.58211 2.59432 2.68046 2.84825 2.67018 2.85983 2.08437 2.08436 2.08287 2.08288 2.07184 2.84718 2.09173 2.08047 2.08097 1.63705 2.03614 2.04804 2.04141 2.02603 2.21574 2.14654 2.09668 2.03996 1.85095 1.89093 1.89118 1.96178 1.96184 1.90407 1.85541 1.91368 1.91308 1.93956 1.93953 1.90210 2.13333 2.02487 2.12499 2.17629 2.05398 2.05278 1.92121 1.92601 1.92657 1.88120 1.87623 1.93148 -0.00388 -2.11356 2.10599 0.00316 -2.09496 2.10092 0.00166 3.14096 -0.00135 3.12210 -0.00111 -3.14067 0.00109 -3.12237 3.13785 -0.00152 -0.00170 -3.14107 0.00379 2.06703 -2.05979 -3.14010 -1.07685 1.07951 0.00140 3.14084 -3.13792 0.00152 -3.14105 -1.05977 1.06160 -0.00161 2.07967 -2.08215 -1.60525 0.46898 2.60949 1.51951 -2.68945 -0.54894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000065 0.007452 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.144582e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 10 10 10 6 7 5 9 8 9 5 6 8 7 11 12 13 14 15 10 16 17 18 1.9161 1.9006 1.3614 1.3743 1.3664 1.3729 1.4185 1.5072 1.413 1.5132 1.1031 1.1031 1.1022 1.1023 1.0964 1.5067 1.1069 1.1009 1.1012 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 5 8 5 5 6 2 2 4 1 1 1 4 4 11 1 1 1 5 5 13 3 3 4 2 2 3 9 9 9 16 16 17 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 7 9 9 6 8 8 4 7 7 4 11 12 11 12 12 5 13 14 13 14 14 4 15 15 3 10 10 16 17 18 17 18 18 93.7796 116.6612 117.3473 116.9609 116.0686 126.9702 123.0023 120.1045 116.8932 106.0577 108.3273 108.3342 112.4197 112.4184 109.092 106.3082 109.6308 109.5924 111.1424 111.145 108.9825 122.2384 116.0163 121.7452 124.6817 117.6924 117.6234 110.044 110.3585 110.3951 107.7714 107.4778 110.7149 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 7 6 6 6 9 9 5 5 9 9 8 8 6 6 8 8 5 5 5 8 8 8 5 5 6 6 2 2 2 4 4 4 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 6 6 6 7 7 7 5 5 9 9 8 8 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 4 11 12 5 13 14 4 7 3 10 4 15 2 10 2 7 2 7 1 11 12 1 11 12 3 15 3 15 1 13 14 1 13 14 16 17 18 16 17 -0.197 -121.0891 120.6973 0.1499 -120.0725 120.3544 0.1556 180.0669 -0.2655 179.1419 -0.1288 -180.0438 0.2537 -179.1541 179.8147 -0.0994 -0.0483 -179.9624 0.2042 118.4151 -118.0144 -179.9499 -61.739 61.8316 0.0336 179.9437 -179.8136 0.0965 -179.9784 -60.7396 60.8279 -0.0617 119.177 -119.2555 -92.2031 26.6084 149.3248 87.247 -153.9416 -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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.972633 0.000000 4.999081 2.418511 0.000000 2.656970 2.410432 2.393642 0.000000 2.671338 1.346175 2.725855 1.386021 0.000000 1.828982 3.722409 3.793004 1.486284 2.448402 0.000000 1.827672 2.474425 4.222246 2.437870 1.497980 2.700288 0.000000 4.013679 2.748945 1.349581 1.376139 2.347197 2.559020 3.695092 0.000000 4.895445 1.348238 1.350968 2.674734 2.264281 4.156982 3.667576 2.281835 0.000000 6.296600 2.414606 2.416359 4.166432 3.626743 5.648325 4.888935 3.639534 1.491719 0.000000 2.420074 4.374680 4.181239 2.139825 3.172345 1.093580 3.433826 2.914215 4.689545 6.157178 0.000000 2.420043 4.375573 4.181182 2.139869 3.173185 1.093643 3.435099 2.913866 4.689953 6.157816 1.790901 0.000000 2.423291 2.804141 4.737194 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-0.02236 0.02435 0.13416 0.03334 -0.35841 -0.01426 -0.05375 -0.16021 0.26455 -0.20563 0.69707 0.03355 -0.50862 1.33343 -0.35576 -0.74435 -0.43076 0.49079 0.52779 1.91353 -0.39742 -0.05995 0.02417 -0.25108 0.33955 0.85867 0.25707 -0.00797 -0.00875 0.00501 0.01829 -0.05438 -0.05524 -0.04261 0.00376 0.00593 0.00083 -0.13082 0.02019 -0.00947 0.01857 -0.01081 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|18 H 1S|2S 0.74102 1.22740 0.97693 1.00909 1.07241 0.83891 1.79579 1.78784 1.81349 0.21150 0.21262 0.20879 0.66515 0.56502 0.89016 0.52735 0.27002 0.95818 1.15975 0.83024 0.89345 0.73365 0.94364 1.15334 0.84539 -0.12005 0.27866 0.26757 1.15978 0.83025 0.89649 0.72549 1.07681 1.02014 0.83559 0.12735 0.03152 0.28097 1.17427 0.81392 0.76046 0.28724 0.91789 0.93362 0.79500 -0.12337 -0.08615 0.20670 1.17439 0.81382 0.77376 0.31700 0.89876 0.92979 0.75105 -0.06531 0.14334 0.19281 1.17417 0.81417 0.71182 0.85343 0.85907 0.88649 0.96950 0.10934 0.13380 0.30885 1.17419 0.81412 0.71579 0.83515 0.82070 0.91822 0.97223 0.07819 0.14690 0.31035 1.17436 0.81400 0.76960 0.49246 0.89162 0.98081 0.74234 0.12534 0.21398 0.19577 1.17443 0.81410 0.78581 0.32355 0.93490 0.87315 0.74308 0.01740 0.15069 0.20569 1.17414 0.81428 0.72921 0.69181 0.88046 0.94457 0.93442 0.15330 0.21010 0.21808 0.51206 0.20827 0.51205 0.20834 0.51021 0.19934 0.51023 0.19928 0.52181 0.21432 0.50957 0.24924 0.51012 0.24724 0.50967 0.24758 0.2122 0.8929 -0.0300 0.9183 -72.3348 -63.4268 -65.7926 5.1007 0.0682 0.0135 -5.1501 3.7579 1.3921 5.1007 0.0682 0.0135 -103.0210 18.7276 -0.8155 -0.9532 1.0085 -0.0857 -23.9097 2.8396 0.7088 -0.2960 -1914.7709 -483.2575 -90.1795 78.4877 -0.8275 8.7460 -1.9291 2.8741 0.7218 -381.4587 -321.1781 -94.3842 1.8976 -2.1627 8.8589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.057464 0.000000 5.120330 2.433314 0.000000 2.746050 2.443236 2.433867 0.000000 2.741760 1.361417 2.767835 1.418522 0.000000 1.916094 3.776363 3.855135 1.507222 2.494516 0.000000 1.900586 2.491971 4.280660 2.498784 1.513220 2.786351 0.000000 4.142136 2.783917 1.366438 1.413016 2.402181 2.613421 3.778645 0.000000 5.034479 1.374341 1.372916 2.751005 2.328390 4.254157 3.732254 2.340013 0.000000 6.444791 2.466451 2.464357 4.257577 3.703687 5.760288 4.958149 3.712265 1.506652 0.000000 2.493473 4.449585 4.270046 2.180979 3.236618 1.103075 3.528100 2.989951 4.810310 6.291584 0.000000 2.493558 4.446075 4.268779 2.180949 3.234135 1.103057 3.524844 2.990470 4.808384 6.294518 1.797075 0.000000 2.496957 2.826200 4.797589 3.231159 2.169794 3.531167 1.102250 4.424497 4.108960 5.186183 4.416300 4.030836 0.000000 2.496442 2.826826 4.798514 3.231685 2.169844 3.533242 1.102273 4.425231 4.108754 5.179442 4.037578 4.415401 1.794540 0.000000 4.704258 3.879159 2.093650 2.197450 3.420205 2.909032 4.689529 1.096357 3.316848 4.557419 3.041079 3.043010 5.355683 5.356839 0.000000 6.889845 3.005636 2.967003 4.744750 4.202466 6.219729 5.405358 4.184630 2.153728 1.106939 6.596696 6.877609 5.770144 5.429471 4.976927 0.000000 6.617395 2.587028 3.344037 4.759305 3.928253 6.214975 4.950608 4.465555 2.153165 1.100917 6.857534 6.739701 4.972506 5.126373 5.396803 1.783604 0.000000 7.145168 3.332149 2.604479 4.756378 4.444951 6.251326 5.790230 3.945950 2.153838 1.101199 6.782183 6.644446 5.981791 6.132016 4.604089 1.780492 1.811713 0.000000 2.9726504 0.7418593 0.6005217 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= 122 122 122 122 122 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 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= 16164 LenC2= 3079 LenP2D= 10882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.57D-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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -778.355146083669 -778.398202076455 -0.043055992785 -778.494939888023 -0.096737811568 -778.497825830163 -0.002885942140 -778.505158017815 -0.007332187652 -778.505374382092 -0.000216364277 -778.505395930833 -0.000021548742 -778.505404607252 -0.000008676419 -778.505486358700 -0.000081751448 -778.505486370666 -0.000000011965 -778.505486394107 -0.000000023441 -778.505486527821 -0.000000133714 -778.505486531622 -0.000000003801 -778.505486531894 -0.000000000271 -778.505486531937 -0.000000000043 -778.505486531947 -0.000000000010 -778.505486532 16 7.764393733421e+02 -2.991978604877e+03 8.565336273453e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082643. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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. 8.34999296e-02 3.51287204e-01 -1.18003313e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.038391698 -0.009241354 0.000040501 0.007567721 -0.009756849 -0.000160730 -0.003545191 0.008754317 -0.000188402 0.012228511 0.005680851 0.000080494 0.009770123 -0.021006038 -0.000663416 -0.004295332 0.016592289 0.000267727 -0.008859732 -0.012591382 0.000013939 -0.009797587 0.026739467 -0.000617047 -0.031594252 -0.009516000 0.002947245 -0.006558318 -0.002808530 0.006133483 0.002212527 0.005802976 -0.003381041 0.002297512 0.005790534 0.003319780 -0.001518044 -0.005888206 0.003052796 -0.001529290 -0.005893686 -0.003070863 0.001854033 0.008777417 0.000017220 -0.004682955 -0.001051685 -0.006476225 0.001262119 -0.005519190 -0.000779870 -0.003203545 0.005135069 -0.000535590 0.038391698 0.010051614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.515898385609 -778.515923392865 -0.000025007256 -778.515922187739 0.000001205126 -778.515923726105 -0.000001538366 -778.515923754390 -0.000000028285 -778.515923761966 -0.000000007576 -778.515923762530 -0.000000000564 -778.515923762637 -0.000000000107 -778.515923762647 -0.000000000010 -778.515923762647 0.000000000000 -778.515923763 10 7.756405110580e+02 -2.966806338397e+03 8.444950795288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081259. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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. 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80.069040 495.137398 7.756405110580D+02 PT362.100S Sat Jun 3 07:24:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N C C C C C C C H H H H H H H H 0.228345 0.014359 0.015595 0.320418 0.070580 -0.820640 -0.785845 -0.400298 -0.022799 -0.750388 0.279670 0.279610 0.290456 0.290487 0.263867 0.241190 0.242648 0.242747 0.00000 -9.96308 -9.94690 -9.94619 -9.93984 -9.89450 -7.68585 -5.70959 -5.70501 -5.69398 -0.92030 -0.82903 -0.78659 -0.71066 -0.68868 -0.64478 -0.59810 -0.56343 -0.54870 -0.48864 -0.45334 -0.43380 -0.40735 -0.39880 -0.39321 -0.37684 -0.36494 -0.34665 -0.34410 -0.34344 -0.29255 -0.28816 -0.25484 -0.25216 -0.20644 -0.19467 -0.08623 -0.06931 -0.01537 0.00282 0.05212 0.08548 0.10274 0.11201 0.12221 0.13964 0.15166 0.15516 0.16900 0.17447 0.17623 0.18395 0.19972 0.21318 0.22607 0.24016 0.24454 0.25261 0.26046 0.27552 0.28530 0.29516 0.31626 0.32531 0.34237 0.35586 0.36311 0.37037 0.37653 0.39479 0.40882 0.43669 0.43904 0.44881 0.45323 0.50199 0.53561 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|18 H 1S|2S 0.74106 1.22733 0.97789 1.00868 1.07770 0.86320 1.79405 1.78704 1.81344 0.21212 0.21304 0.20914 0.63701 0.54925 0.88522 0.54302 0.31720 0.98173 1.15978 0.83026 0.89090 0.74931 0.93071 1.15296 0.83978 -0.10813 0.29671 0.27767 1.15981 0.83026 0.89456 0.74101 1.06931 1.01420 0.83041 0.14100 0.04428 0.28829 1.17436 0.81399 0.75886 0.34420 0.90232 0.91715 0.78071 -0.12926 -0.09062 0.21563 1.17446 0.81388 0.77319 0.34971 0.88652 0.91556 0.74427 -0.06308 0.11679 0.20113 1.17429 0.81418 0.71109 0.86539 0.84133 0.85508 0.96079 0.11388 0.15720 0.28506 1.17429 0.81414 0.71501 0.84653 0.79564 0.90052 0.96504 0.08617 0.15641 0.28871 1.17443 0.81405 0.76889 0.51397 0.87452 0.96691 0.73776 0.12007 0.19980 0.20603 1.17451 0.81414 0.78613 0.34333 0.92092 0.85526 0.73720 0.01007 0.13642 0.20939 1.17418 0.81431 0.72766 0.70785 0.87042 0.94127 0.92987 0.15008 0.21003 0.21651 0.50777 0.21857 0.50779 0.21836 0.50623 0.21021 0.50624 0.21020 0.51530 0.22754 0.50411 0.25663 0.50675 0.25004 0.50618 0.25034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N C C C C C C C H H H H H H H H 0.161885 -0.019952 -0.013138 0.312652 0.087551 -0.778292 -0.742460 -0.376424 0.012619 -0.742189 0.273665 0.273849 0.283559 0.283561 0.257160 0.239261 0.243215 0.243477 0.00000 2.95625054e-02 3.40888880e-01 -2.41299735e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0751 0.8665 -0.0613 0.8719 -71.5255 -62.8647 -66.4759 5.5222 0.2565 0.0294 -4.5701 4.0906 0.4795 5.5222 0.2565 0.0294 -108.9967 18.9308 -1.0994 -1.3640 0.9390 -0.5825 -25.1360 2.8527 0.4677 -0.4479 -1981.0001 -498.8477 -91.6205 86.4723 3.7220 11.6831 -2.0235 5.6926 0.5765 -396.0023 -337.2424 -98.3264 2.1872 -1.1771 10.0324 0 -778.5159238 3.29E-9 1.855E-4 -3.3977776,3.0412801,0.3564975,4.1055876,0.1906871,0.021853 C01 [X(C7H8N2S1)] 0.0295625 0.3408889 -0.02413 @ -0.000231374 -0.000041257 -0.000009876 -0.000303154 0.000133698 -0.000272043 0.000024571 -0.000031119 -0.000276073 -0.000056391 -0.000235192 0.000034429 0.000054540 0.000044693 -0.000122900 0.000149423 0.000061059 0.000016792 0.000353405 0.000020949 0.000030428 -0.000008644 0.000074383 -0.000099371 0.000196389 -0.000046837 0.000964682 0.000016146 0.000050657 -0.000532168 -0.000032944 -0.000039605 0.000032119 -0.000026470 -0.000028331 -0.000024474 -0.000035628 0.000013194 -0.000011228 -0.000058051 0.000026115 0.000034375 0.000007094 0.000013659 0.000045460 -0.000051479 -0.000027083 0.000031812 -0.000025419 0.000035935 0.000081166 0.000027986 -0.000024916 0.000076870 144.1533 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000061951 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32382.inp" -scrdir="/scratch/" chk=000061951-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 000061951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000966 0.000188 0.045590 0.014242 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.765111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.1547874840 124 284 124 40 40 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 0 144.1533 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.057464 0.000000 5.120330 2.433314 0.000000 2.746050 2.443236 2.433868 0.000000 2.741761 1.361417 2.767835 1.418522 0.000000 1.916095 3.776363 3.855134 1.507221 2.494517 0.000000 1.900587 2.491970 4.280660 2.498783 1.513220 2.786352 0.000000 4.142136 2.783917 1.366438 1.413017 2.402181 2.613421 3.778645 0.000000 5.034479 1.374342 1.372916 2.751005 2.328390 4.254157 3.732253 2.340013 0.000000 6.444792 2.466451 2.464358 4.257578 3.703688 5.760288 4.958149 3.712265 1.506652 0.000000 2.493474 4.449585 4.270046 2.180979 3.236619 1.103076 3.528101 2.989951 4.810310 6.291584 0.000000 2.493559 4.446076 4.268779 2.180949 3.234136 1.103057 3.524845 2.990470 4.808384 6.294519 1.797075 0.000000 2.496957 2.826200 4.797589 3.231159 2.169794 3.531167 1.102249 4.424496 4.108960 5.186183 4.416300 4.030836 0.000000 2.496443 2.826826 4.798514 3.231685 2.169843 3.533243 1.102273 4.425230 4.108754 5.179443 4.037578 4.415401 1.794540 0.000000 4.704258 3.879159 2.093650 2.197451 3.420206 2.909032 4.689530 1.096358 3.316848 4.557420 3.041079 3.043010 5.355683 5.356839 0.000000 6.889845 3.005636 2.967004 4.744750 4.202466 6.219729 5.405358 4.184630 2.153728 1.106939 6.596696 6.877609 5.770144 5.429471 4.976928 0.000000 6.617395 2.587028 3.344038 4.759306 3.928253 6.214975 4.950608 4.465555 2.153165 1.100918 6.857534 6.739702 4.972506 5.126373 5.396804 1.783605 0.000000 7.145169 3.332149 2.604480 4.756378 4.444951 6.251326 5.790231 3.945950 2.153839 1.101199 6.782183 6.644447 5.981791 6.132017 4.604090 1.780492 1.811713 0.000000 C7H8N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:10,8,6,7,9,4,5,3,2,1/CRV:2.3,5.3,6.3,7.3,8.2,9.2/rA:18SN2N2C3C3CCC3C3CHHHHHHHH/rB:;;;s2s4;s1s4;s1s5;s3s4;s2s3;s9;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.9726500 0.7418592 0.6005216 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= 16164 LenC2= 3079 LenP2D= 10882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.57D-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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -778.373731487338 -778.406005010061 -0.032273522724 -778.502609705520 -0.096604695459 -778.506947180996 -0.004337475476 -778.515520785819 -0.008573604822 -778.515820167297 -0.000299381478 -778.515828034872 -0.000007867575 -778.515832050212 -0.000004015340 -778.515912687557 -0.000080637345 -778.515912787293 -0.000000099736 -778.515912752495 0.000000034798 -778.515912860815 -0.000000108320 -778.515912869896 -0.000000009081 -778.515912870352 -0.000000000456 -778.515912870358 -0.000000000006 -778.515912870369 -0.000000000011 -778.515912870 16 7.756405898266e+02 -2.966806455108e+03 8.444951649273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31081463. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31073250. 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= 5.89D-15 1.75D-09 XBig12= 2.23D+02 7.04D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 8.18D+01 1.88D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 4.77D-01 1.10D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 4.96D-04 4.11D-03. 40 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.26D-07 3.59D-05. 9 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 7.85D-12 3.70D-07. 1 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 7.36D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 266 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.424 -2.698 106.108 0.726 -0.224 53.787 239.127 -2.319 228.518 1.192 -0.360 85.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT436.300S Sat Jun 3 07:26:27 2017 -88.08542 -14.01619 -14.01520 -9.98424 -9.97403 -9.96308 -9.94689 -9.94619 -9.93984 -9.89450 -7.68584 -5.70959 -5.70501 -5.69397 -0.92030 -0.82903 -0.78659 -0.71066 -0.68868 -0.64478 -0.59810 -0.56342 -0.54870 -0.48864 -0.45334 -0.43380 -0.40735 -0.39880 -0.39321 -0.37684 -0.36494 -0.34665 -0.34410 -0.34344 -0.29254 -0.28816 -0.25483 -0.25216 -0.20644 -0.19466 -0.08623 -0.06931 -0.01537 0.00282 0.05212 0.08549 0.10274 0.11201 0.12223 0.13964 0.15166 0.15516 0.16900 0.17448 0.17625 0.18395 0.19972 0.21319 0.22609 0.24016 0.24453 0.25261 0.26047 0.27552 0.28533 0.29517 0.31626 0.32533 0.34238 0.35586 0.36312 0.37038 0.37653 0.39479 0.40882 0.43668 0.43905 0.44881 0.45324 0.50199 0.53561 0.56402 0.57362 0.59152 0.59945 0.62405 0.65151 0.66657 0.68880 0.69896 0.75014 0.78834 0.83033 0.85465 0.89110 0.90750 0.93020 0.97321 0.98887 1.05247 1.08277 1.09141 1.11142 1.11509 1.19759 1.22253 1.24569 1.30447 1.40200 1.41557 5.12739 5.13971 5.22159 7.36571 22.34281 22.43890 22.54979 22.58445 22.61620 22.62918 22.68886 31.49842 31.52282 191.60144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N C C C C C C C H H H H H H H H 0.161848 -0.019985 -0.013162 0.312595 0.087610 -0.778284 -0.742435 -0.376401 0.012668 -0.742194 0.273666 0.273850 0.283553 0.283554 0.257161 0.239261 0.243217 0.243478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C 0.161848 -0.019985 -0.013162 0.312595 0.087610 -0.230768 -0.175329 -0.119239 0.012668 -0.016238 0.00000 -2.43795876e-02 3.41284614e-01 2.42172643e-02 1.36423577e+02 -2.69829606e+00 1.06107975e+02 7.25525673e-01 -2.23870928e-01 5.37870932e+01 -43.9498 -20.6187 -14.2025 -0.0027 -0.0010 0.0012 4.8916 31.8251 100.5520 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 -43.8723 31.6524 100.4377 188.0345 255.8792 296.6657 383.2056 412.7986 418.1723 532.3115 562.8720 598.2343 676.5748 697.2981 747.2002 756.7660 767.9937 857.6278 896.6038 924.3916 941.4727 1000.3110 1052.8159 1099.3999 1125.4176 1139.0771 1193.6769 1212.1175 1239.8339 1255.9601 1292.7434 1358.4582 1397.3380 1418.7481 1444.0885 1448.9065 1455.4672 1462.7431 1520.6302 1545.2867 2993.8079 3018.5351 3030.7059 3079.6081 3084.4863 3095.7812 3128.2858 3132.8375 1.0241 4.0996 2.8908 3.4025 3.5618 3.6247 8.4090 3.7074 3.7535 6.0873 3.1369 7.1086 5.6477 6.0401 5.4031 3.6670 5.4042 1.3851 4.1713 1.4132 1.5083 1.7773 1.6313 1.1481 1.1777 7.8919 1.2980 2.3415 2.0676 2.8136 2.2994 3.1749 1.4422 3.0194 1.1160 1.1473 1.1508 1.0761 5.1319 6.2225 1.0415 1.0564 1.0568 1.1078 1.0904 1.1070 1.0931 1.1021 0.0012 0.0024 0.0172 0.0709 0.1374 0.1880 0.7275 0.3722 0.3867 1.0163 0.5856 1.4989 1.5232 1.7303 1.7773 1.2373 1.8780 0.6003 1.9757 0.7115 0.7877 1.0478 1.0653 0.8176 0.8788 6.0331 1.0897 2.0269 1.8726 2.6149 2.2641 3.4520 1.6592 3.5808 1.3712 1.4191 1.4364 1.3565 6.9916 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