Gaussian 09 GINC-KIMIK2021 CBGUSER 000177496 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 110.1139 0 1 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31307.inp" -scrdir="/scratch/" chk=000177496.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 5 7 14 5 6 8 9 10 11 12 13 1.8032 1.7584 1.2292 1.4506 1.379 1.0155 1.514 1.5149 1.096 1.0972 1.0949 1.0957 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 6 5 5 7 5 5 5 6 6 8 3 3 3 4 4 10 1 1 1 4 4 12 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 14 14 6 8 9 8 9 9 4 10 11 10 11 11 4 12 13 12 13 13 2 3 3 104.0719 128.4189 115.5631 115.5526 109.7763 109.1543 110.709 109.4305 110.7968 106.9125 113.6294 107.1504 106.9788 110.2821 110.9035 107.6304 111.0008 109.0804 108.2573 110.9518 110.0096 107.4334 119.0814 118.9078 121.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 7 7 7 14 14 14 5 5 14 14 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 7 7 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 12 13 2 3 4 10 11 4 10 11 1 2 1 2 3 10 11 3 10 11 3 10 11 1 12 13 1 12 13 1 12 13 41.69 -80.8626 162.5265 168.0622 -14.1244 -30.4159 -152.4881 92.3206 157.8343 35.7621 -79.4292 9.7272 -172.5255 -178.5223 -0.7749 58.5097 178.8294 -62.0407 178.4514 -61.2289 57.9011 -64.1263 56.1934 175.3233 -65.3746 56.0873 174.8285 174.8521 -63.6861 55.0551 57.2093 178.6712 -62.5876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 1830 NPrTT= 8945 LenC2= 1790 LenP2D= 6538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00849 0.01009 0.01274 0.03608 0.03626 0.04881 0.04982 0.05361 0.05661 0.06264 0.08123 0.08452 0.09732 0.11428 0.11675 0.12536 0.15546 0.16503 0.18453 0.19058 0.23826 0.24403 0.27536 0.29903 0.30997 0.34018 0.34134 0.34211 0.34256 0.34299 0.34913 0.39476 0.45046 0.48191 0.88146 RFO step: Lambda=-1.47771167D-07. 1 2 0.00081082 0.00000066 0.00001617 0.00001616 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.60149 3.54228 2.37344 2.79056 2.61053 1.93467 2.91134 2.89629 2.09230 2.08874 2.08750 2.09870 2.08379 2.08251 1.82094 2.24152 2.05868 1.97927 1.94450 1.89355 1.91614 1.90118 1.92650 1.88046 1.96044 1.87388 1.92962 1.91704 1.90668 1.87402 1.95090 1.88077 1.82920 1.94244 1.95020 1.90564 2.06062 2.06738 2.15487 0.45606 -1.68351 2.57153 -3.11227 0.00315 -0.67175 -2.78100 1.46303 2.56905 0.45981 -1.57935 0.10698 -3.06229 -3.13009 -0.01618 1.15981 -3.03916 -0.98792 -3.03062 -0.94641 1.10484 -0.97979 1.10443 -3.12751 -1.03602 1.06795 -3.07980 -3.12425 -1.02028 1.11515 1.09761 -3.08161 -0.94618 0.00009 -0.00007 0.00013 -0.00006 0.00008 0.00003 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00020 -0.00003 0.00041 -0.00001 0.00019 0.00008 0.00018 0.00022 -0.00001 -0.00002 0.00002 0.00004 0.00008 0.00004 -0.00030 0.00007 0.00034 -0.00057 -0.00009 0.00015 -0.00011 -0.00036 0.00011 0.00031 -0.00033 0.00000 0.00016 0.00002 0.00004 0.00012 0.00052 -0.00013 -0.00013 -0.00014 -0.00010 -0.00001 0.00035 0.00006 -0.00041 -0.00067 -0.00073 -0.00059 0.00017 -0.00005 -0.00125 -0.00108 -0.00131 0.00114 0.00132 0.00108 0.00113 0.00091 -0.00114 -0.00136 -0.00009 -0.00029 -0.00011 -0.00049 -0.00069 -0.00051 -0.00009 -0.00029 -0.00011 0.00070 0.00079 0.00059 0.00080 0.00089 0.00069 0.00057 0.00066 0.00047 0.00024 -0.00040 -0.00012 -0.00021 0.00004 0.00001 0.00012 -0.00015 0.00003 -0.00001 0.00003 0.00000 -0.00006 0.00002 0.00019 -0.00006 -0.00012 0.00007 0.00036 -0.00005 -0.00004 -0.00014 -0.00010 -0.00006 -0.00010 -0.00011 0.00004 -0.00001 0.00014 0.00005 0.00001 -0.00016 -0.00012 0.00006 0.00005 0.00014 -0.00002 0.00004 -0.00001 -0.00097 -0.00094 -0.00097 0.00007 0.00025 -0.00074 -0.00059 -0.00060 0.00070 0.00084 0.00083 0.00065 0.00083 -0.00074 -0.00056 -0.00001 -0.00022 -0.00009 0.00001 -0.00020 -0.00007 -0.00010 -0.00031 -0.00018 0.00092 0.00076 0.00102 0.00084 0.00068 0.00094 0.00105 0.00089 0.00115 0.00044 -0.00044 0.00029 -0.00022 0.00022 0.00009 0.00030 0.00007 0.00001 -0.00003 0.00005 0.00005 0.00002 0.00006 -0.00005 0.00005 0.00019 -0.00053 0.00031 0.00009 -0.00015 -0.00051 0.00000 0.00026 -0.00037 -0.00013 0.00019 -0.00001 0.00016 0.00018 0.00058 -0.00030 -0.00027 -0.00009 -0.00006 0.00013 0.00031 0.00013 -0.00044 -0.00164 -0.00169 -0.00156 0.00025 0.00021 -0.00200 -0.00167 -0.00191 0.00184 0.00216 0.00192 0.00178 0.00175 -0.00188 -0.00191 -0.00009 -0.00050 -0.00019 -0.00047 -0.00088 -0.00057 -0.00019 -0.00060 -0.00030 0.00160 0.00155 0.00161 0.00163 0.00158 0.00163 0.00162 0.00157 0.00162 3.60193 3.54184 2.37373 2.79035 2.61075 1.93477 2.91164 2.89636 2.09231 2.08871 2.08754 2.09875 2.08380 2.08258 1.82089 2.24157 2.05887 1.97874 1.94482 1.89364 1.91599 1.90068 1.92650 1.88072 1.96007 1.87375 1.92980 1.91704 1.90684 1.87420 1.95148 1.88047 1.82893 1.94234 1.95015 1.90577 2.06093 2.06751 2.15443 0.45442 -1.68519 2.56997 -3.11203 0.00336 -0.67375 -2.78267 1.46111 2.57089 0.46197 -1.57743 0.10876 -3.06055 -3.13197 -0.01809 1.15971 -3.03966 -0.98811 -3.03109 -0.94729 1.10426 -0.97998 1.10383 -3.12781 -1.03442 1.06950 -3.07820 -3.12262 -1.01871 1.11678 1.09923 -3.08004 -0.94456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000030 0.002613 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.365227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 5 7 14 5 6 8 9 10 11 12 13 1.9058 1.8745 1.256 1.4767 1.3814 1.0238 1.5406 1.5327 1.1072 1.1053 1.1047 1.1106 1.1027 1.102 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 6 5 5 7 5 5 5 6 6 8 3 3 3 4 4 10 1 1 1 4 4 12 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 14 14 6 8 9 8 9 9 4 10 11 10 11 11 4 12 13 12 13 13 2 3 3 104.3321 128.4298 117.9537 113.4039 111.4119 108.4922 109.7867 108.9299 110.3806 107.7426 112.325 107.3655 110.5589 109.8385 109.2445 107.3734 111.7784 107.7604 104.8054 111.2934 111.7384 109.1852 118.0647 118.4521 123.465 -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 = -0.0001 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 7 7 7 6 6 7 7 7 14 14 14 5 5 14 14 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 7 7 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 12 13 2 3 4 10 11 4 10 11 1 2 1 2 3 10 11 3 10 11 3 10 11 1 12 13 1 12 13 1 12 26.1303 -96.4578 147.3376 -178.3201 0.1804 -38.4886 -159.3396 83.8252 147.1959 26.345 -90.4903 6.1297 -175.4564 -179.3411 -0.9272 66.452 -174.1312 -56.6035 -173.6419 -54.2251 63.3026 -56.1377 63.2791 -179.1932 -59.3594 61.1891 -176.4598 -179.0065 -58.458 63.8932 62.8883 -176.5632 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.589206 0.000000 2.708867 2.282079 0.000000 2.739439 4.220300 2.481292 0.000000 3.164183 3.649869 1.450568 1.513987 0.000000 1.803225 3.962077 2.936088 1.514901 2.477724 0.000000 1.758379 1.229214 1.379025 2.999978 2.547928 2.808093 0.000000 3.707763 5.281067 3.408200 1.095993 2.140618 2.144943 4.057021 0.000000 2.919239 4.323889 2.792195 1.097231 2.161235 2.163142 3.196248 1.762042 0.000000 4.124737 4.322596 2.059019 2.154095 1.094877 3.435637 3.344511 2.485892 2.478005 0.000000 3.610996 4.070892 2.057388 2.162484 1.095660 2.748790 3.043137 2.474142 3.074491 1.768020 0.000000 2.396383 4.267068 3.233559 2.163637 2.701966 1.095320 3.181482 2.517033 3.077117 3.721166 2.515367 0.000000 2.384600 4.836122 3.965579 2.151209 3.431353 1.094545 3.741050 2.447224 2.516425 4.275798 3.724290 1.765252 0.000000 3.625090 2.471213 1.015467 3.368153 2.099176 3.941306 2.034930 4.199431 3.609723 2.295547 2.542326 4.157969 4.976318 0.000000 3.3475599 2.3068218 1.4377323 -9.93474 -9.92209 -7.69458 -5.71769 -5.71155 -5.70382 -0.97290 -0.86673 -0.76820 -0.71347 -0.62661 -0.58965 -0.51686 -0.47144 -0.44913 -0.43361 -0.41044 -0.38767 -0.37414 -0.35092 -0.33402 -0.32837 -0.28793 -0.21963 -0.21685 -0.20912 -0.01498 0.02452 0.04147 0.06665 0.09335 0.09774 0.11299 0.12939 0.14466 0.14823 0.17669 0.19054 0.21316 0.23230 0.24905 0.25943 0.27665 0.27894 0.30726 0.32495 0.34177 0.35514 0.36062 0.40705 0.42319 0.44847 0.51700 0.53383 0.57262 0.60760 0.61858 0.63536 0.70234 0.73184 0.76057 0.78077 0.83276 0.85597 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0.71546 -0.56536 0.71022 0.36204 -0.32597 -0.12489 0.05142 0.68967 -0.08185 0.09397 -0.34596 -0.26370 -0.32869 0.37837 0.13019 -0.63549 -0.37024 0.38932 0.13577 0.70059 -0.87160 -0.27600 -1.39897 -0.71245 0.27454 0.17643 -2.09700 -1.57305 0.52803 -0.46996 -0.26498 0.25975 -0.11284 -0.03856 -0.22132 -0.01770 -0.01051 -0.12039 -0.13663 0.05936 -0.02430 0.02551 -0.00196 -0.00002 -0.00002 0.00000 -0.00011 -0.00017 -0.00031 -0.00015 -0.00023 0.00013 -0.00002 0.00005 0.00234 0.00908 0.06351 -0.00166 -0.08993 0.07695 -0.03180 -0.00397 0.01525 0.18667 -0.09470 -0.00587 0.02966 0.05844 -0.12178 -0.12356 -0.04198 -0.01868 0.02249 -0.05955 0.00536 0.02230 0.03045 0.06845 0.00432 -0.00461 -0.03528 -0.04642 -0.05093 -0.09126 -0.08419 -0.03109 0.00139 0.00452 0.04130 -0.02357 -0.10110 -0.04326 -0.05148 0.04469 -0.06547 0.02509 -0.04493 0.10589 0.07169 -0.00316 -0.03114 -0.06784 0.08010 -0.06436 -0.03765 -0.12300 0.04767 0.10682 -0.05804 -0.03761 -0.01802 -0.06676 0.14440 -0.02353 0.21854 0.59053 0.01852 0.38967 -0.78430 -0.55240 -0.82710 0.28870 -0.19441 0.04624 -0.00385 -0.00045 -0.02269 0.02084 0.01104 0.01562 0.00783 -0.00471 -0.00056 0.00223 0.00426 0.00010 0.00035 -0.00097 0.00090 0.00124 0.00346 -0.00015 0.00137 -0.00151 0.00102 -0.00116 -0.01000 0.00600 -0.00971 -0.00045 -0.00819 0.01603 -0.02844 -0.00387 -0.00680 0.08577 -0.04366 0.02620 0.02490 -0.00290 -0.08120 -0.11442 -0.04390 -0.03865 0.02242 -0.13383 -0.10787 -0.01602 0.10848 0.67375 0.33704 -0.56456 -0.48399 -0.51385 -0.84926 -0.98978 -1.29720 0.02199 0.48944 -0.23503 -0.07316 -0.15620 -0.50037 0.40151 -1.09563 0.08549 -1.10870 0.45576 0.23070 1.89590 0.63219 -0.04936 -0.19214 0.06889 0.79464 0.14753 0.04896 -0.20421 1.16350 0.59878 -0.15460 0.37410 0.14261 0.89385 -0.25323 -0.08354 -1.05783 -1.26549 0.42370 -0.73394 2.11832 1.16667 1.24754 0.20676 1.16883 -0.52008 0.09977 -0.06252 0.14072 -0.11125 -0.07507 -0.08933 -0.07588 0.09819 0.05755 -0.04196 -0.02177 -0.00003 -0.00003 0.00017 0.00008 -0.00013 0.00000 0.00002 -0.00038 0.00015 0.00014 0.00001 0.03183 0.09406 -0.06679 0.01625 -0.07886 0.08623 0.18769 -0.08948 -0.05995 -0.07882 0.05054 -0.05951 -0.01629 -0.01089 -0.04126 -0.08715 -0.05423 -0.00865 0.01903 -0.00803 -0.01352 -0.08951 -0.06638 0.08083 0.02506 -0.03039 0.05116 0.09857 -0.00721 0.03283 -0.01899 0.05507 0.03500 0.07494 0.01708 -0.02429 -0.02219 -0.04148 -0.02700 -0.03083 -0.08368 -0.14522 -0.02709 -0.06079 0.07495 0.03879 -0.05770 -0.11858 0.03173 0.04116 -0.04432 -0.02281 0.04948 0.14121 0.05223 -0.13239 0.35721 -0.02448 -0.17674 0.59985 0.29530 -0.23398 0.84363 -0.45634 -0.03687 -0.47523 0.25190 0.15189 -0.64885 0.03006 0.00273 -0.01663 -0.01604 0.03490 -0.00168 0.00434 -0.00545 -0.00366 -0.01008 -0.00107 0.00668 0.00013 -0.00032 0.00038 0.00033 0.00040 0.00078 0.00142 0.00179 -0.00111 0.00035 -0.00021 0.02471 -0.00960 -0.01431 -0.00559 -0.02424 0.04288 0.08570 -0.03479 -0.02420 -0.06063 0.03781 -0.03907 -0.00009 -0.04001 -0.04654 -0.07790 -0.07324 -0.00848 0.02065 -0.01174 -0.04756 -0.60268 -0.74720 1.16063 0.09839 0.09340 0.38051 1.35719 -0.05030 0.31988 -0.19664 -0.04383 0.56569 -0.11139 0.05721 -0.03658 0.23389 -0.06293 -0.11341 -0.63681 -0.61145 -0.18091 -0.11088 -0.22003 0.43947 -0.13474 -0.02792 -0.03841 0.19956 0.37283 -0.20009 0.07372 0.05853 -1.02951 -0.13517 -1.18662 -2.12338 -0.24203 -0.47513 -1.28910 -0.58010 -0.12242 -0.08490 0.41857 -0.09949 -0.04039 -0.52491 -0.52127 0.39691 -0.05693 0.02257 -0.04250 0.11396 -0.13346 -0.03187 -0.06012 -0.01503 -0.02747 -0.01726 0.00391 -0.02683 1 S 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74104 1.22735 0.97733 1.00808 1.08796 0.79231 1.79143 1.79683 1.80944 0.21127 0.21053 0.20882 0.62153 0.68708 0.84518 0.28854 0.51845 0.86629 1.13247 0.85923 0.97288 0.83683 1.04890 1.28942 1.06154 0.19943 0.42191 0.37764 1.15910 0.83127 0.82403 0.65373 0.96391 0.96560 1.20553 0.07630 0.13731 0.47380 1.17421 0.81429 0.72486 0.58639 0.91470 0.85899 0.92114 0.18872 0.01436 0.17490 1.17426 0.81431 0.73500 0.59613 0.77534 0.93624 0.95152 0.04126 0.14723 0.18858 1.17421 0.81424 0.71657 0.76808 0.83833 0.92124 0.94296 0.14156 0.17297 0.25702 1.17442 0.81431 0.79229 0.35666 0.88677 0.88638 0.78208 0.07435 0.18741 0.19816 0.51496 0.26358 0.51249 0.23569 0.52012 0.24994 0.51974 0.25634 0.51336 0.21736 0.51269 0.20293 0.49513 0.17294 5.4636 2.5031 -0.4688 6.0279 -55.4483 -45.5715 -49.1928 -2.9513 -0.0894 0.0563 -5.3775 4.4994 0.8781 -2.9513 -0.0894 0.0563 27.2879 44.8067 -1.9327 -0.0505 9.6566 0.2147 -0.9899 10.6399 -0.1949 0.6651 -637.4499 -408.2214 -81.5289 -11.7689 2.2378 -26.3946 2.4512 0.0600 2.8981 -157.5244 -109.4200 -90.4040 -0.0054 1.1940 -2.6602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.703041 0.000000 2.808821 2.323642 0.000000 2.854587 4.282862 2.506496 0.000000 3.233293 3.715334 1.476702 1.540614 0.000000 1.905828 4.166053 3.070158 1.532651 2.539003 0.000000 1.874493 1.255969 1.381434 3.052448 2.573890 2.985729 0.000000 3.832761 5.365156 3.440278 1.107198 2.163663 2.162388 4.127365 0.000000 3.069742 4.271807 2.737455 1.105312 2.179016 2.179601 3.171133 1.787033 0.000000 4.257697 4.401563 2.091568 2.179191 1.104655 3.491590 3.394148 2.458540 2.536170 0.000000 3.560661 4.176462 2.136793 2.175953 1.110585 2.751443 3.072103 2.512073 3.092596 1.785024 0.000000 2.475925 4.642619 3.492377 2.189156 2.814256 1.102692 3.486226 2.506228 3.102828 3.792329 2.568738 0.000000 2.433107 4.934345 4.043472 2.194215 3.507422 1.102018 3.836891 2.547776 2.507980 4.347350 3.786019 1.796956 0.000000 3.726152 2.483077 1.023785 3.387664 2.155491 4.088430 2.019910 4.226242 3.510538 2.334045 2.724299 4.468316 5.054704 0.000000 3.1231015 2.1823960 1.3523274 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 8945 LenC2= 1786 LenP2D= 6462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.27D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -684.025819237543 -683.835601508439 0.190217729104 -684.150051648932 -0.314450140493 -684.186252901234 -0.036201252303 -684.214470239030 -0.028217337795 -684.218649989056 -0.004179750027 -684.219024899958 -0.000374910901 -684.219041413012 -0.000016513055 -684.219041939407 -0.000000526395 -684.219286506861 -0.000244567455 -684.219286672766 -0.000000165905 -684.219286553713 0.000000119053 -684.219286749403 -0.000000195689 -684.219286757534 -0.000000008131 -684.219286757647 -0.000000000113 -684.219286757670 -0.000000000023 -684.219286757679 -0.000000000009 -684.219286758 17 6.824458020237e+02 -2.374839354252e+03 6.280143999817e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14953118e+00 9.84792453e-01 -1.84453457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.011922276 -0.049789121 0.008057646 -0.048365256 0.000162442 0.002689217 -0.004364848 0.000045523 0.005122584 0.006325483 0.001768289 0.001074019 0.003589601 0.010991527 -0.001527374 0.026125945 0.001041242 -0.005375448 0.017194562 0.030949932 -0.003163069 0.006169957 0.002530201 -0.001821757 -0.001862028 -0.001067620 0.005033589 0.004267604 0.005909656 0.002451387 0.009817477 0.000902492 -0.008739091 0.001945481 0.001054640 -0.005562281 -0.000541185 -0.006446110 0.001968860 -0.008380518 0.001946908 -0.000208281 0.049789121 0.013540303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.231124120111 -684.231227650696 -0.000103530586 -684.231228166564 -0.000000515867 -684.231228893935 -0.000000727371 -684.231313077430 -0.000084183496 -684.231313083374 -0.000000005943 -684.231313069118 0.000000014255 -684.231313216971 -0.000000147853 -684.231313222731 -0.000000005759 -684.231313222903 -0.000000000172 -684.231313222915 -0.000000000013 -684.231313222919 -0.000000000004 -684.231313223 12 6.818069949872e+02 -2.352849073590e+03 6.174626418555e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 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 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 -88.089438 -18.745405 -14.039545 -10.022028 -9.961129 -9.940675 -9.928010 -7.690511 -5.713911 -5.708518 -5.700030 -0.960653 -0.860829 -0.748355 -0.696824 -0.620532 -0.581098 -0.515813 -0.472849 -0.435317 -0.426203 -0.404477 -0.387639 -0.365177 -0.349296 -0.330725 -0.327724 -0.286333 -0.225386 -0.217784 -0.208249 -0.020757 -0.000977 0.006363 0.057659 0.079381 0.093858 0.106498 0.120145 0.138236 0.143602 0.170341 0.185861 0.203603 0.223472 0.248367 0.264976 0.276266 0.276936 0.303111 0.314557 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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 1 S 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74110 1.22727 0.97855 1.00775 1.09043 0.82916 1.78953 1.79448 1.81014 0.21213 0.21159 0.20931 0.58841 0.64621 0.84590 0.33352 0.55757 0.92585 1.13254 0.85917 0.97708 0.85120 1.03158 1.27124 1.06936 0.21193 0.42259 0.38806 1.15915 0.83127 0.82441 0.66742 0.96152 0.96245 1.19153 0.09482 0.13404 0.46159 1.17427 0.81432 0.72518 0.60216 0.90671 0.84779 0.91324 0.17936 0.02454 0.16962 1.17433 0.81434 0.73338 0.62005 0.75748 0.92960 0.94239 0.04283 0.14144 0.18517 1.17434 0.81424 0.71755 0.77441 0.78912 0.90700 0.93969 0.15288 0.15871 0.25509 1.17458 0.81432 0.78758 0.40125 0.86171 0.85778 0.75778 0.06601 0.17180 0.20060 0.51019 0.27163 0.50936 0.24705 0.51506 0.25967 0.51240 0.26436 0.51075 0.23039 0.51010 0.21480 0.49053 0.17725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N C C C C H H H H H H H 0.201106 -0.214754 -0.288197 -0.357180 -0.341002 -0.683031 -0.093408 0.218173 0.243589 0.225273 0.223247 0.258862 0.275102 0.332221 0.00000 2.17362105e+00 1.09953253e+00 -1.27849128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5248 2.7947 -0.3250 6.2000 -55.3805 -45.3811 -49.6996 -2.7967 0.1822 0.1108 -5.2268 4.7726 0.4541 -2.7967 0.1822 0.1108 31.5157 46.3094 7.0439 1.1883 10.3672 0.3058 0.8700 11.2158 4.1208 0.0342 -674.3282 -429.0307 -86.9410 -5.0459 13.1552 -22.6762 -11.6968 4.4905 -15.4816 -165.1789 -115.5745 -95.9973 -4.9403 1.7795 -2.7819 0 -684.2313132 6.326E-9 6.282E-5 -3.8859666,3.5483289,0.3376377,-2.0793101,0.1354825,0.0823735 C01 [X(C4H7N1O1S1)] 2.173621 1.0995325 -0.1278491 @ -0.000108782 0.000016866 -0.000018869 -0.000126812 0.000025139 0.000019566 0.000151412 0.000019699 0.000119231 -0.000003673 -0.000034522 0.000028692 -0.000082072 0.000072256 -0.000062732 0.000130881 0.000053148 0.000009165 0.000127749 -0.000179278 -0.000050793 0.000006342 -0.000002525 -0.000031878 -0.000001443 -0.000003682 -0.000002027 -0.000022295 0.000012281 0.000035628 -0.000003531 0.000017838 -0.000008877 -0.000002943 0.000011580 -0.000008242 -0.000005703 -0.000013124 0.000016469 -0.000059128 0.000004324 -0.000045334 110.1139 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000177496 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.1139 0 1 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1071.inp" -scrdir="/scratch/" chk=000177496-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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| 0.000266 0.000077 0.018153 0.005479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 369.3481289357 92 208 92 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.703041 0.000000 2.808821 2.323642 0.000000 2.854587 4.282861 2.506496 0.000000 3.233293 3.715334 1.476701 1.540615 0.000000 1.905829 4.166053 3.070158 1.532650 2.539002 0.000000 1.874493 1.255969 1.381435 3.052448 2.573890 2.985729 0.000000 3.832762 5.365156 3.440278 1.107199 2.163663 2.162388 4.127365 0.000000 3.069742 4.271807 2.737455 1.105312 2.179017 2.179600 3.171133 1.787033 0.000000 4.257697 4.401563 2.091568 2.179191 1.104656 3.491589 3.394149 2.458540 2.536171 0.000000 3.560662 4.176462 2.136794 2.175954 1.110586 2.751443 3.072103 2.512074 3.092597 1.785024 0.000000 2.475925 4.642619 3.492377 2.189155 2.814256 1.102692 3.486225 2.506227 3.102828 3.792329 2.568738 0.000000 2.433107 4.934345 4.043473 2.194215 3.507422 1.102018 3.836892 2.547776 2.507981 4.347351 3.786020 1.796955 0.000000 3.726152 2.483077 1.023784 3.387664 2.155491 4.088429 2.019910 4.226242 3.510538 2.334045 2.724300 4.468315 5.054704 0.000000 C4H7NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:4,5,6,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;;s3s4;s1s4;s1s2s3;s4;s4;s5;s5;s6;s6;s3;/rC:;;;;;;;;;;;;;; 3.1231014 2.1823963 1.3523275 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= 1830 NPrTT= 8945 LenC2= 1786 LenP2D= 6462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.27D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -684.045094249683 -683.720498103473 0.324596146210 -684.058019150225 -0.337521046752 -684.219605424977 -0.161586274751 -684.227058315007 -0.007452890030 -684.230519535660 -0.003461220653 -684.231104378022 -0.000584842362 -684.231202212138 -0.000097834117 -684.231206534350 -0.000004322211 -684.231207322008 -0.000000787658 -684.231287888449 -0.000080566441 -684.231288025707 -0.000000137258 -684.231287993200 0.000000032507 -684.231288063628 -0.000000070428 -684.231288068567 -0.000000004939 -684.231288068742 -0.000000000175 -684.231288068764 -0.000000000023 -684.231288068761 0.000000000003 -684.231288069 18 6.818071123835e+02 -2.352849331707e+03 6.174628023190e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10098327. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.20D-15 2.22D-09 XBig12= 1.46D+02 6.25D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 8.67D+01 2.95D+00. 42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 6.43D-01 1.27D-01. 42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 4.25D-04 2.31D-03. 24 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 5.37D-08 3.47D-05. 4 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 4.01D-12 2.92D-07. 1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 5.35D-16 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 197 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.168 2.673 72.793 -2.334 0.003 41.960 173.953 8.959 130.259 -8.664 -0.512 65.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216S 2017-09-14T15:11:33.000+02:00 -88.08943 -18.74540 -14.03954 -10.02202 -9.96113 -9.94067 -9.92801 -7.69050 -5.71390 -5.70851 -5.70002 -0.96065 -0.86083 -0.74835 -0.69682 -0.62053 -0.58110 -0.51581 -0.47285 -0.43532 -0.42620 -0.40448 -0.38764 -0.36517 -0.34929 -0.33073 -0.32772 -0.28633 -0.22538 -0.21778 -0.20824 -0.02076 -0.00098 0.00637 0.05767 0.07938 0.09386 0.10650 0.12015 0.13825 0.14360 0.17034 0.18587 0.20360 0.22349 0.24837 0.26497 0.27629 0.27697 0.30312 0.31458 0.33199 0.34167 0.36750 0.39845 0.40993 0.44413 0.49533 0.52799 0.56702 0.59497 0.62419 0.64230 0.69617 0.70304 0.75768 0.78397 0.82573 0.84899 0.86366 0.90857 0.94032 1.00240 1.06503 1.08064 1.08256 1.12186 1.18376 1.26207 1.37606 1.62741 5.12779 5.14194 5.21123 7.36306 22.36612 22.46390 22.56733 22.61481 31.43745 41.53032 191.60203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N C C C C H H H H H H H 0.201108 -0.214773 -0.288240 -0.357200 -0.340938 -0.683038 -0.093387 0.218174 0.243588 0.225271 0.223239 0.258862 0.275105 0.332229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O N C C C C 0.201108 -0.214773 0.043989 0.104562 0.107572 -0.149071 -0.093387 0.00000 -2.20441871e+00 1.03489372e+00 1.40660472e-01 8.61684886e+01 2.67326965e+00 7.27929015e+01 -2.33432970e+00 2.60413042e-03 4.19602487e+01 -18.9155 -15.5014 0.0017 0.0025 0.0036 1.5110 62.9678 144.6915 305.8473 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 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 62.6781 144.6836 305.8425 344.4375 385.4432 404.5980 508.1744 559.2638 601.8408 626.8193 645.1398 850.3949 855.8272 945.3181 1004.1967 1036.9787 1103.2247 1163.9506 1178.6494 1263.5470 1278.2784 1295.3264 1350.4254 1372.0320 1426.6732 1447.5963 1452.5875 1485.6979 1647.5005 2958.9269 2997.4656 3028.9346 3050.8704 3065.2968 3105.0666 3521.7087 3.1546 3.9834 1.9422 6.5474 7.4076 4.0977 1.5522 3.8181 3.1478 5.2799 2.9643 1.3529 2.5950 2.1024 2.7958 1.4290 1.7638 1.2995 1.7533 1.5996 1.4986 1.4211 1.4242 1.3251 1.4827 1.0875 1.1099 1.0932 7.1677 1.0680 1.0612 1.0596 1.0947 1.1006 1.1080 1.0760 0.0073 0.0491 0.1070 0.4577 0.6484 0.3952 0.2362 0.7036 0.6718 1.2223 0.7269 0.5764 1.1198 1.1069 1.6611 0.9053 1.2648 1.0373 1.4351 1.5046 1.4427 1.4048 1.5303 1.4697 1.7781 1.3427 1.3798 1.4218 11.4625 5.5091 5.6174 5.7275 6.0033 6.0931 6.2938 7.8624 0.2834 0.1947 3.1691 5.0911 0.8096 4.5847 56.8976 26.5716 5.6434 6.6640 80.5253 12.0817 15.0809 11.1288 66.8877 1.3636 36.3966 9.4220 16.6326 34.5001 76.6511 24.6730 3.6293 11.4080 9.3180 15.6359 15.3176 12.9557 387.1847 56.6203 23.8831 25.5320 30.9048 28.7999 19.8053 25.4727 16 8 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.02 0.16 0.00 0.00 -0.15 0.00 0.01 -0.03 0.02 0.05 -0.05 0.03 -0.07 0.14 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