Gaussian 09 GINC-KIMIK2072 CBGUSER 000265899 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 130.14659999999998 0 1 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25048.inp" -scrdir="/scratch/" chk=000265899.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 000265899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 4 9 3 8 4 5 10 11 6 12 7 13 8 14 15 16 17 18 1.8166 1.8033 1.365 1.3585 1.4929 1.4111 1.1085 1.1106 1.3951 1.0872 1.3992 1.0901 1.4031 1.0861 1.0962 1.0998 1.0951 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 4 1 1 1 3 3 10 3 3 6 5 5 7 6 6 8 2 2 7 1 1 1 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 8 4 5 5 3 10 11 10 11 11 6 12 12 7 13 13 8 14 14 7 15 15 16 17 18 17 18 18 103.0388 118.2703 116.424 122.0451 121.5304 108.0014 107.2865 110.7705 112.3035 111.8938 106.5109 118.7819 120.4013 120.8111 119.6108 120.1869 120.2022 118.4559 120.9086 120.6354 122.8353 115.7965 121.368 111.9003 111.61 108.1984 108.18 108.1732 108.6778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 12 12 5 5 13 13 6 6 14 14 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 9 9 9 3 3 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 10 11 16 17 18 4 5 7 15 1 10 11 1 10 11 6 12 6 12 7 13 7 13 8 14 8 14 2 15 2 15 -77.9309 160.8006 44.9285 43.3989 -77.9964 162.4774 -179.5771 0.1903 -0.2122 179.9406 95.9825 -145.9181 -26.1886 -83.7862 34.3133 154.0428 -0.1708 -179.3082 179.5847 0.4473 0.1654 -179.7928 179.2992 -0.659 -0.1837 179.8913 179.7745 -0.1505 0.2115 -179.9497 -179.8633 -0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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= 2926 NPrTT= 14411 LenC2= 2801 LenP2D= 9866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00551 0.00805 0.01651 0.02013 0.02071 0.02089 0.02102 0.02133 0.02253 0.03744 0.06153 0.06725 0.09866 0.10036 0.11463 0.13220 0.14084 0.15648 0.15997 0.16000 0.16001 0.16035 0.16165 0.19917 0.21893 0.22093 0.22608 0.24617 0.24967 0.25225 0.29053 0.32518 0.32783 0.33307 0.33827 0.34104 0.34186 0.34305 0.34832 0.35169 0.35331 0.41114 0.43731 0.45065 0.46112 0.51244 0.52491 RFO step: Lambda=-7.63326639D-08. 1 2 3 0.00332926 0.00000520 0.00000000 0.00000380 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.60784 3.55997 2.59501 2.58196 2.84896 2.68510 2.08271 2.08069 2.66494 2.06902 2.67450 2.06985 2.66899 2.06829 2.07186 2.07905 2.08092 2.08128 1.73160 2.05876 2.03097 2.12916 2.12293 1.96146 1.81328 1.87748 1.95927 1.92835 1.91937 2.08230 2.08972 2.11115 2.07586 2.10288 2.10445 2.06418 2.11870 2.10030 2.15605 2.01852 2.10860 1.92171 1.92073 1.85328 1.91921 1.92640 1.92162 -1.25479 2.90624 0.87159 0.95885 -1.15952 3.04437 -3.12694 -0.00260 -0.00618 3.14083 1.66073 -2.58586 -0.43644 -1.46368 0.57291 2.72233 0.00968 -3.12611 3.13312 -0.00266 -0.00801 3.13395 3.12770 -0.01352 -0.00012 3.14036 3.14110 -0.00160 0.00755 -3.13972 -3.13294 0.00297 0.00007 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00027 -0.00004 -0.00001 -0.00002 0.00003 0.00011 -0.00003 -0.00003 0.00005 0.00006 0.00008 0.00006 0.00011 0.00006 -0.00001 0.00000 0.00009 0.00009 -0.00010 -0.00004 -0.00003 0.00002 0.00002 -0.00002 -0.00007 0.00002 0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00000 0.00004 0.00008 -0.00008 0.00001 0.00013 0.00003 -0.00014 -0.00006 0.00010 -0.00006 0.00101 0.00100 0.00104 0.00098 0.00095 0.00109 0.00009 -0.00011 -0.00006 0.00034 0.00071 0.00064 0.00068 0.00092 0.00085 0.00089 0.00021 -0.00009 0.00000 -0.00031 -0.00014 -0.00026 0.00018 0.00006 -0.00003 -0.00009 0.00009 0.00003 0.00013 -0.00029 0.00020 -0.00023 0.00019 -0.00025 -0.00002 0.00003 0.00004 -0.00008 0.00007 0.00000 -0.00003 -0.00001 0.00006 -0.00002 -0.00008 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00011 0.00007 0.00005 0.00000 -0.00005 0.00011 0.00000 0.00001 0.00009 -0.00025 0.00006 -0.00004 0.00000 0.00004 0.00006 -0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00006 0.00010 -0.00004 0.00031 0.00023 0.00019 -0.00022 -0.00024 -0.00025 0.00128 0.00111 0.00105 0.00160 0.00152 0.00159 0.00039 0.00021 0.00000 -0.00040 0.00219 0.00232 0.00227 0.00236 0.00250 0.00245 -0.00030 0.00018 -0.00048 -0.00001 0.00017 0.00041 -0.00031 -0.00007 0.00003 0.00031 -0.00022 0.00006 -0.00012 0.00030 -0.00039 0.00003 0.00047 -0.00029 -0.00004 0.00001 0.00007 0.00003 0.00004 -0.00003 0.00003 0.00005 0.00013 0.00004 0.00003 0.00003 0.00002 0.00002 0.00012 0.00011 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00009 -0.00007 0.00003 0.00013 -0.00022 0.00004 -0.00003 0.00003 0.00001 0.00003 -0.00006 0.00002 -0.00006 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00044 0.00026 0.00005 -0.00027 -0.00015 -0.00032 0.00229 0.00212 0.00209 0.00258 0.00246 0.00267 0.00048 0.00010 -0.00006 -0.00006 0.00290 0.00296 0.00296 0.00328 0.00335 0.00334 -0.00008 0.00009 -0.00049 -0.00032 0.00003 0.00016 -0.00014 -0.00001 0.00000 0.00022 -0.00012 0.00009 0.00001 0.00002 -0.00020 -0.00020 3.60831 3.55968 2.59497 2.58197 2.84903 2.68513 2.08275 2.08066 2.66497 2.06907 2.67463 2.06988 2.66902 2.06833 2.07187 2.07907 2.08103 2.08139 1.73161 2.05879 2.03098 2.12917 2.12289 1.96154 1.81321 1.87751 1.95940 1.92813 1.91941 2.08227 2.08974 2.11116 2.07590 2.10282 2.10447 2.06412 2.11873 2.10034 2.15607 2.01854 2.10857 1.92215 1.92099 1.85333 1.91894 1.92625 1.92131 -1.25250 2.90836 0.87368 0.96143 -1.15705 3.04704 -3.12646 -0.00250 -0.00624 3.14076 1.66363 -2.58290 -0.43348 -1.46040 0.57626 2.72567 0.00960 -3.12602 3.13263 -0.00298 -0.00798 3.13410 3.12756 -0.01354 -0.00012 3.14058 3.14098 -0.00151 0.00757 -3.13971 -3.13314 0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000019 0.009593 0.003330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275251e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 4 9 3 8 4 5 10 11 6 12 7 13 8 14 15 16 17 18 1.9092 1.8839 1.3732 1.3663 1.5076 1.4209 1.1021 1.1011 1.4102 1.0949 1.4153 1.0953 1.4124 1.0945 1.0964 1.1002 1.1012 1.1014 -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 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 4 3 2 2 4 1 1 1 3 3 10 3 3 6 5 5 7 6 6 8 2 2 7 1 1 1 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 8 4 5 5 3 10 11 10 11 11 6 12 12 7 13 13 8 14 14 7 15 15 16 17 18 17 18 18 99.2134 117.9581 116.3657 121.9918 121.6349 112.3831 103.8933 107.5718 112.2577 110.4861 109.9716 119.307 119.7321 120.96 118.9382 120.4859 120.5759 118.269 121.3925 120.3385 123.5327 115.6524 120.8141 110.1056 110.0499 106.185 109.9627 110.3744 110.1009 -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 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 9 9 9 4 4 4 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 12 12 5 5 13 13 6 6 14 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 4 4 4 9 9 9 3 3 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 10 11 16 17 18 4 5 7 15 1 10 11 1 10 11 6 12 6 12 7 13 7 13 8 14 8 14 2 15 2 -71.894 166.5154 49.9385 54.9382 -66.4353 174.4296 -179.1605 -0.1487 -0.3539 179.9562 95.1529 -148.1591 -25.0063 -83.8627 32.8253 155.9781 0.5545 -179.1127 179.5146 -0.1527 -0.4591 179.5621 179.204 -0.7749 -0.0069 179.9295 179.972 -0.0917 0.4327 -179.8928 -179.5044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.464712 0.000000 2.684219 1.365003 0.000000 1.816594 2.430169 1.492910 0.000000 3.431942 2.428655 1.411087 2.534416 0.000000 4.619483 2.807797 2.415151 3.798100 1.395054 0.000000 5.118935 2.425120 2.765878 4.257976 2.415116 1.399176 0.000000 4.601084 1.358463 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74101 1.22741 0.97681 1.00922 1.07101 0.83535 1.80103 1.79525 1.80100 0.21091 0.21154 0.21070 0.72835 0.65882 0.73120 0.66019 0.49064 0.63008 1.15975 0.83032 0.88764 0.74552 1.00645 1.04199 0.88227 0.15583 0.09539 0.22647 1.17444 0.81402 0.77040 0.32853 0.87544 0.87486 0.80539 -0.00637 -0.01203 0.13452 1.17422 0.81416 0.71232 0.85712 0.85621 0.95746 0.88325 0.11532 0.30899 0.16718 1.17436 0.81408 0.75587 0.51047 0.88134 0.94257 0.80659 0.04308 0.19383 0.17988 1.17441 0.81414 0.76158 0.48772 0.89153 0.93595 0.78566 0.10794 0.03898 0.17848 1.17437 0.81416 0.75616 0.50118 0.90040 0.91791 0.81044 0.15938 -0.06716 0.22073 1.17442 0.81416 0.76980 0.48911 0.84348 0.96230 0.78111 0.15743 0.17173 0.20076 1.17418 0.81439 0.72201 0.81917 0.95149 0.85730 0.93332 0.23547 0.13981 0.22426 0.50605 0.21858 0.50209 0.21038 0.51741 0.23623 0.51767 0.24206 0.51733 0.24714 0.51687 0.24281 0.50403 0.20325 0.51114 0.22977 0.50747 0.24041 -1.7535 0.1029 -0.3896 1.7992 -58.4191 -60.0062 -60.0477 -4.8782 2.0169 3.0540 1.0719 -0.5152 -0.5567 -4.8782 2.0169 3.0540 -116.8837 -48.8189 -27.5977 -49.9352 -35.5177 -27.5602 -29.2731 -15.3795 -11.1410 -0.4298 -1552.0182 -421.4250 -241.7073 -158.8430 -104.1834 -99.2472 -33.5312 -87.5966 -42.7879 -349.3911 -289.0119 -114.6771 -27.8491 -22.9749 -28.4820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.620969 0.000000 2.847802 1.373220 0.000000 1.909189 2.448962 1.507604 0.000000 3.605973 2.443801 1.420896 2.557136 0.000000 4.820347 2.839484 2.443224 3.838990 1.410226 0.000000 5.319150 2.448188 2.790564 4.297310 2.433769 1.415284 0.000000 4.773981 1.366315 2.347727 3.706924 2.766574 2.427182 1.412367 0.000000 1.883856 3.437158 3.397901 2.888884 4.465016 5.364465 5.381798 4.493781 0.000000 2.422841 3.333503 2.178592 1.102124 2.749673 4.128642 4.847181 4.481211 3.820963 0.000000 2.475195 2.557634 2.155712 1.101055 3.430299 4.577406 4.775257 3.909246 2.918082 1.804425 0.000000 3.611953 3.423218 2.181924 2.774677 1.094877 2.185430 3.436214 3.860803 4.868081 2.575337 3.785633 0.000000 5.607572 3.934795 3.442131 4.733565 2.180763 1.095316 2.186284 3.429211 6.295648 4.860489 5.550440 2.529193 0.000000 6.362123 3.426263 3.884323 5.390376 3.437883 2.194244 1.094493 2.180439 6.317492 5.929565 5.836721 4.361562 2.542583 0.000000 5.532936 2.089465 3.319573 4.538367 3.862295 3.432201 2.187068 1.096379 4.920009 5.389343 4.539900 4.956020 4.354380 2.526832 0.000000 2.486813 2.721170 2.987540 2.995869 4.022468 4.686561 4.505064 3.581894 1.100187 4.043238 3.085697 4.631039 5.647889 5.371919 3.936105 0.000000 2.486746 3.698017 3.819148 3.106885 5.069926 6.007294 5.921757 4.856592 1.101175 4.020307 2.733974 5.508749 7.003122 6.865482 5.155890 1.802840 0.000000 2.432813 4.421258 4.351076 3.856270 5.263536 6.109867 6.154770 5.354418 1.101364 4.693824 3.968268 5.580145 6.964852 7.031239 5.739032 1.807521 1.805325 0.000000 2.8752305 0.8342156 0.7337742 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 2926 NPrTT= 14411 LenC2= 2796 LenP2D= 9807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -724.261766941436 -724.307662789161 -0.045895847725 -724.405940556248 -0.098277767087 -724.407684190438 -0.001743634190 -724.412646969864 -0.004962779425 -724.412895291050 -0.000248321187 -724.412904812332 -0.000009521282 -724.412910800747 -0.000005988415 -724.412936940763 -0.000026140016 -724.412936907351 0.000000033412 -724.412936997695 -0.000000090345 -724.412937096846 -0.000000099151 -724.412937100334 -0.000000003488 -724.412937100398 -0.000000000064 -724.412937100427 -0.000000000029 -724.412937100429 -0.000000000001 -724.412937100 16 7.220891716920e+02 -2.686595040443e+03 7.490931726730e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053206. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89894720e-01 4.04749234e-02 -1.53278609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021468352 0.038533148 -0.008697508 0.004995666 -0.006072732 0.002715483 -0.007412312 -0.004705916 0.008219260 -0.009811019 -0.007499907 0.024751137 0.003745120 0.002980946 0.001537676 -0.007025060 0.009620983 -0.003246400 -0.004462797 -0.007674631 -0.003572345 0.000206981 -0.005339564 -0.001850345 0.003711303 -0.025858648 -0.008101449 0.001076259 -0.000452628 -0.005116671 -0.002428473 0.001624965 -0.005486735 0.001653837 0.004575771 0.001572082 -0.002591577 0.002590732 -0.000907364 -0.004631264 -0.002386967 -0.002656064 -0.000393438 -0.000019802 -0.000258394 -0.002968717 -0.000003699 -0.000261365 0.003395770 -0.002380940 0.003440229 0.001471369 0.002468890 -0.002081228 0.038533148 0.008862314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.420618862596 -724.420627408657 -0.000008546061 -724.420627434940 -0.000000026283 -724.420627486007 -0.000000051067 -724.420627504394 -0.000000018387 -724.420627505739 -0.000000001345 -724.420627505798 -0.000000000059 -724.420627505804 -0.000000000006 -724.420627505805 -0.000000000001 -724.420627506 9 7.216613662188e+02 -2.668001792721e+03 7.400597620382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052337. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -88.071915 -14.002350 -9.952713 -9.941402 -9.930054 -9.926139 -9.921977 -9.921470 -9.906883 -7.672316 -5.695919 -5.691292 -5.680813 -0.869749 -0.736976 -0.733584 -0.691154 -0.636236 -0.577006 -0.566896 -0.530036 -0.467164 -0.445589 -0.421884 -0.391058 -0.386501 -0.378732 -0.368207 -0.355383 -0.348827 -0.330215 -0.320782 -0.276833 -0.262318 -0.236057 -0.209052 -0.181878 -0.067381 -0.059618 0.016525 0.027973 0.078992 0.098022 0.111797 0.119426 0.123680 0.138345 0.149819 0.155277 0.166148 0.170507 0.190608 0.201487 0.223034 0.237489 0.253662 0.254429 0.266553 0.273502 0.293143 0.297091 0.319970 0.327095 0.337717 0.342139 0.350931 0.364923 0.377790 0.385801 0.396209 0.412973 0.434928 0.454906 0.477504 0.497644 0.552461 0.555625 0.583888 0.596325 0.607550 0.636088 0.658404 0.668767 0.684286 0.721293 0.788179 0.874524 0.882410 0.886202 0.907203 0.954524 0.988825 0.999553 1.046293 1.087078 1.098375 1.124487 1.151558 1.167119 1.219960 1.280287 1.371291 1.463883 5.151870 5.160684 5.213919 7.378496 22.321998 22.473120 22.531422 22.550313 22.610682 22.639789 22.719146 31.528405 191.610196 121.096444 22.046160 15.956256 15.955784 15.956110 15.956255 15.955505 15.954747 15.956824 18.393498 17.453694 17.460755 17.474501 1.816875 1.640388 1.706993 1.776653 1.496227 1.566705 1.741863 1.774143 1.070836 1.366024 1.338774 1.111160 1.175656 1.254831 1.086222 1.090201 1.301136 1.423608 1.385633 1.688001 1.339922 1.327908 1.862239 1.872150 1.688665 1.489739 1.839746 2.032524 1.685694 1.205367 1.248096 1.241617 1.178142 1.280548 1.112087 1.147205 1.302924 1.239347 1.361360 1.158935 0.994172 1.250274 1.274680 1.309850 1.335019 1.369380 1.454242 1.374695 1.330797 1.445078 1.606616 2.264549 1.552571 1.661230 1.989165 1.796132 2.049249 1.760362 1.748151 2.353263 2.181124 2.494405 2.821157 2.188228 2.157912 3.142449 2.442343 2.373475 2.584835 2.155508 2.151445 2.509673 2.586504 2.844658 2.864092 2.866356 2.926858 2.911191 2.624043 3.075641 2.670478 2.672558 2.614105 2.674801 2.648596 2.635399 2.727308 2.664014 3.336354 3.556765 13.880554 13.846755 13.879768 29.695745 57.407517 57.411132 57.403000 57.392602 57.398006 57.384776 57.383843 80.069739 495.131915 7.216613662188D+02 PT494.400S Sun Mar 4 16:17:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C H H H H H H H H H 0.209460 -0.031627 0.240799 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22734 0.97782 1.00884 1.07552 0.86081 1.79903 1.79403 1.80150 0.21165 0.21207 0.21100 0.69664 0.63714 0.73192 0.66581 0.51535 0.68604 1.15979 0.83029 0.88968 0.75755 1.00550 1.03659 0.87403 0.16684 0.09670 0.22728 1.17447 0.81406 0.77088 0.33678 0.87456 0.86798 0.79960 -0.01751 -0.02275 0.14259 1.17432 0.81415 0.71337 0.85967 0.83131 0.95502 0.86661 0.12279 0.27974 0.18463 1.17439 0.81410 0.75598 0.52347 0.87692 0.93844 0.79818 0.04729 0.18830 0.18304 1.17445 0.81416 0.76152 0.50181 0.88689 0.92885 0.77927 0.10821 0.03793 0.18243 1.17440 0.81418 0.75645 0.51149 0.89563 0.91172 0.80349 0.15502 -0.06309 0.22150 1.17444 0.81418 0.77019 0.49247 0.84019 0.95982 0.77792 0.15719 0.17056 0.20102 1.17428 0.81439 0.72299 0.81826 0.94807 0.82081 0.92263 0.23475 0.14696 0.22743 0.50911 0.22657 0.50586 0.21175 0.51394 0.24430 0.51481 0.24630 0.51343 0.25419 0.51643 0.24331 0.50562 0.21051 0.50794 0.23526 0.50650 0.24912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C H H H H H H H H H 0.146446 -0.044245 0.259337 -0.801616 -0.300117 -0.175519 -0.180803 -0.357982 -0.830555 0.264325 0.282392 0.241758 0.238890 0.232379 0.240257 0.283871 0.256801 0.244382 0.00000 -8.31824273e-01 2.95105270e-02 -2.16505644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1143 0.0750 -0.5503 2.1860 -59.1956 -59.8177 -60.6568 -4.9298 1.6031 3.0236 0.6944 0.0723 -0.7667 -4.9298 1.6031 3.0236 -126.7495 -50.6045 -30.4688 -51.7439 -36.5995 -31.0778 -32.4278 -16.6064 -11.3389 -0.9105 -1642.0124 -437.5984 -250.1531 -174.4144 -121.0861 -112.5751 -37.6436 -91.7732 -48.1860 -363.9734 -308.7030 -118.1709 -30.8998 -22.5621 -34.3636 0 -724.4206275 4.023E-9 2.843E-5 0.5162971,0.0537518,-0.5700489,-3.6651581,1.1918432,2.2480037 C01 [X(C7H9N1S1)] -0.8318243 0.0295105 -0.2165056 @ 0.000067283 0.000002047 -0.000038886 0.000010181 0.000014941 0.000026743 -0.000056074 -0.000049534 0.000002581 0.000011182 0.000012184 0.000022676 0.000021141 0.000002181 -0.000000999 0.000000725 0.000033929 0.000009421 -0.000009209 -0.000046839 -0.000006155 -0.000016000 -0.000000814 0.000007672 -0.000044561 0.000118122 0.000055567 -0.000003788 0.000002993 0.000016413 -0.000009935 -0.000020760 -0.000025888 0.000005689 0.000010341 0.000007945 -0.000000768 0.000009830 0.000004431 -0.000003286 0.000001263 -0.000008992 -0.000003581 -0.000000967 -0.000014007 0.000000374 -0.000024013 -0.000022072 0.000014064 -0.000042979 -0.000009134 0.000016562 -0.000021924 -0.000027317 130.14659999999998 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000265899 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.14659999999998 0 1 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25527.inp" -scrdir="/scratch/" chk=000265899-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 000265899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000037 0.114311 0.040514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.950806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.8600328397 116 264 116 37 37 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 0 130.14659999999998 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.620969 0.000000 2.847802 1.373220 0.000000 1.909189 2.448963 1.507604 0.000000 3.605973 2.443802 1.420897 2.557137 0.000000 4.820347 2.839484 2.443224 3.838991 1.410226 0.000000 5.319150 2.448188 2.790565 4.297311 2.433769 1.415283 0.000000 4.773980 1.366315 2.347726 3.706924 2.766574 2.427181 1.412368 0.000000 1.883856 3.437158 3.397901 2.888884 4.465017 5.364466 5.381799 4.493781 0.000000 2.422841 3.333503 2.178592 1.102124 2.749674 4.128642 4.847181 4.481211 3.820963 0.000000 2.475194 2.557634 2.155712 1.101054 3.430299 4.577405 4.775257 3.909246 2.918082 1.804425 0.000000 3.611954 3.423218 2.181924 2.774678 1.094876 2.185430 3.436214 3.860802 4.868082 2.575338 3.785633 0.000000 5.607572 3.934796 3.442132 4.733565 2.180763 1.095316 2.186284 3.429211 6.295649 4.860490 5.550440 2.529193 0.000000 6.362123 3.426263 3.884323 5.390376 3.437883 2.194243 1.094493 2.180439 6.317493 5.929565 5.836721 4.361561 2.542583 0.000000 5.532937 2.089465 3.319573 4.538368 3.862296 3.432201 2.187068 1.096379 4.920010 5.389344 4.539901 4.956021 4.354380 2.526832 0.000000 2.486814 2.721170 2.987540 2.995869 4.022470 4.686561 4.505065 3.581894 1.100188 4.043239 3.085697 4.631040 5.647890 5.371919 3.936106 0.000000 2.486746 3.698017 3.819148 3.106885 5.069927 6.007295 5.921758 4.856592 1.101174 4.020307 2.733974 5.508749 7.003122 6.865482 5.155891 1.802839 0.000000 2.432813 4.421258 4.351075 3.856271 5.263536 6.109867 6.154770 5.354418 1.101364 4.693824 3.968268 5.580145 6.964852 7.031239 5.739033 1.807521 1.805325 0.000000 C7H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18SN2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.8752308 0.8342156 0.7337741 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= 2926 NPrTT= 14411 LenC2= 2796 LenP2D= 9807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -724.273899843256 -724.311272885089 -0.037373041832 -724.412629004901 -0.101356119813 -724.416920210450 -0.004291205548 -724.420240026071 -0.003319815621 -724.420581124859 -0.000341098789 -724.420587678498 -0.000006553638 -724.420596373586 -0.000008695088 -724.420569344839 0.000027028747 -724.420569330365 0.000000014473 -724.420569417206 -0.000000086841 -724.420569524760 -0.000000107554 -724.420569529143 -0.000000004383 -724.420569529341 -0.000000000198 -724.420569529398 -0.000000000057 -724.420569529392 0.000000000006 -724.420569529 16 7.216616828267e+02 -2.668002391638e+03 7.400601064423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24052529. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24045306. 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= 6786 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= 5.13D-15 1.75D-09 XBig12= 2.30D+02 8.05D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 4.29D+01 1.27D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 2.19D-01 7.12D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 5.66D-05 9.45D-04. 32 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 8.39D-09 1.62D-05. 4 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 7.42D-13 1.49D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 2.90D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.253 2.248 98.163 -5.440 2.527 63.585 216.177 12.476 201.608 -16.331 13.266 111.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT386.100S Sun Mar 4 16:19:41 2018 -88.07190 -14.00234 -9.95270 -9.94139 -9.93005 -9.92613 -9.92197 -9.92147 -9.90688 -7.67230 -5.69591 -5.69128 -5.68080 -0.86974 -0.73697 -0.73358 -0.69115 -0.63623 -0.57700 -0.56689 -0.53003 -0.46716 -0.44559 -0.42188 -0.39105 -0.38650 -0.37873 -0.36821 -0.35538 -0.34882 -0.33021 -0.32078 -0.27683 -0.26232 -0.23606 -0.20905 -0.18187 -0.06738 -0.05962 0.01653 0.02798 0.07900 0.09804 0.11180 0.11942 0.12368 0.13834 0.14982 0.15529 0.16615 0.17051 0.19061 0.20150 0.22304 0.23750 0.25367 0.25448 0.26654 0.27350 0.29316 0.29708 0.31998 0.32709 0.33774 0.34215 0.35095 0.36494 0.37779 0.38586 0.39627 0.41297 0.43497 0.45492 0.47752 0.49766 0.55247 0.55564 0.58389 0.59632 0.60754 0.63610 0.65842 0.66876 0.68432 0.72132 0.78820 0.87452 0.88241 0.88621 0.90722 0.95452 0.98884 0.99955 1.04630 1.08709 1.09839 1.12450 1.15156 1.16712 1.21996 1.28028 1.37130 1.46390 5.15189 5.16070 5.21392 7.37850 22.32200 22.47313 22.53143 22.55033 22.61069 22.63980 22.71915 31.52841 191.61021 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 C C C C C C C H H H H H H H H H 0.146454 -0.044338 0.259561 -0.801706 -0.300239 -0.175516 -0.180859 -0.357906 -0.830525 0.264336 0.282386 0.241786 0.238901 0.232391 0.240270 0.283830 0.256802 0.244374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N C C C C C C C 0.146454 -0.044338 0.259561 -0.254985 -0.058453 0.063385 0.051532 -0.117636 -0.045519 0.00000 8.40330167e-01 -1.03790826e-01 -1.51721684e-01 1.24253484e+02 2.24752878e+00 9.81630403e+01 -5.43952663e+00 2.52742126e+00 6.35845877e+01 -23.9144 -13.1220 -9.6666 -0.0013 0.0015 0.0027 11.7181 76.0780 85.0510 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 10.0118 76.0441 85.0134 117.5763 199.2049 268.0341 342.6623 402.1284 472.0577 571.4301 619.7161 633.4103 664.0810 748.2473 793.3323 818.6018 861.7239 896.6224 958.2868 960.4095 971.9585 993.1907 999.5417 1039.5725 1085.2542 1149.9114 1164.7798 1229.8840 1250.3385 1294.5080 1321.5342 1342.5656 1413.0365 1428.1334 1440.5855 1454.4298 1461.2716 1561.6284 1581.1450 3007.3638 3038.8210 3118.4899 3126.0446 3127.0242 3135.1652 3137.6189 3154.4594 3171.0988 3.4446 3.1512 1.4938 2.3941 3.7010 4.9501 1.9813 3.4252 3.9209 4.9550 6.5033 4.8870 6.7058 1.6542 2.6755 3.9125 1.6327 1.3361 1.4562 4.6316 1.1935 1.4284 1.3446 2.3530 1.6053 1.1226 1.0725 1.2612 2.7387 1.8016 3.2919 1.1324 1.9496 1.1168 1.0585 2.2569 1.0574 5.7978 5.7055 1.0283 1.0579 1.1073 1.1050 1.0882 1.1039 1.0890 1.0949 1.1016 0.0002 0.0107 0.0064 0.0195 0.0865 0.2095 0.1371 0.3263 0.5148 0.9533 1.4715 1.1552 1.7424 0.5457 0.9921 1.5447 0.7143 0.6329 0.7879 2.5171 0.6643 0.8302 0.7915 1.4983 1.1139 0.8746 0.8573 1.1240 2.5226 1.7787 3.3873 1.2026 2.2936 1.3420 1.2943 2.8128 1.3304 8.3304 8.4041 5.4797 5.7560 6.3445 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