Gaussian 09 GINC-KIMIK2072 CBGUSER 000200707 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 134.1353 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16853.inp" -scrdir="/scratch/" chk=000200707.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 000200707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 5 16 3 4 7 5 6 10 11 8 12 9 13 9 14 15 1.8222 1.3624 1.2543 1.4028 1.3848 1.4867 1.3967 1.1081 1.1122 1.3982 1.0923 1.395 1.0955 1.3953 1.0886 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 4 3 3 5 1 1 1 4 4 10 4 4 8 3 3 9 6 6 9 7 7 8 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 4 7 7 5 6 6 4 10 11 10 11 11 8 12 12 9 13 13 9 14 14 8 15 15 98.7595 120.0236 120.2701 119.7052 117.1353 119.4964 123.3655 108.5968 107.538 109.875 112.5901 111.2491 106.9085 120.8097 119.0927 120.0975 120.6948 116.8856 122.4188 119.0924 120.2719 120.6355 120.1966 119.0261 120.7771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 7 7 2 2 4 4 3 3 3 6 6 6 3 3 5 5 4 4 12 12 3 3 13 13 6 6 14 14 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 4 10 11 5 6 5 6 9 13 9 13 1 10 11 1 10 11 8 12 8 12 9 14 9 14 8 15 8 15 7 15 7 15 -67.2531 170.6475 54.6338 -0.5859 178.8284 179.7797 -0.806 -179.261 0.4204 0.3725 -179.946 60.2851 179.2552 -60.7594 -119.1045 -0.1344 119.851 0.7589 -179.1405 -179.8652 0.2354 -0.2683 179.9138 179.63 -0.1878 0.1215 179.9657 -179.5419 0.3023 -0.1749 179.9837 179.6423 -0.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2515 LenP2D= 9068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.89D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00794 0.01264 0.01576 0.01986 0.02048 0.02089 0.02133 0.02149 0.02154 0.02161 0.03801 0.05818 0.06833 0.11450 0.12697 0.14805 0.15570 0.16001 0.16004 0.16069 0.20433 0.21590 0.22126 0.23457 0.24373 0.24810 0.25163 0.31771 0.32473 0.33057 0.34333 0.34550 0.34615 0.35005 0.35524 0.42076 0.43632 0.45625 0.46209 0.46579 0.48817 0.61262 RFO step: Lambda=-1.98006248D-07. 1 2 0.00044391 0.00000020 0.00000021 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.61451 2.63235 2.53911 2.65827 2.62537 2.82427 2.66012 2.07693 2.08097 2.66783 2.06760 2.64252 2.06119 2.67571 2.06572 2.06679 1.59866 2.09229 2.09338 2.09749 2.02236 2.07555 2.18527 1.95705 1.84337 1.85494 1.93975 1.93692 1.92805 2.11989 2.05557 2.10772 2.11317 1.99425 2.17575 2.06485 2.10813 2.11020 2.09540 2.06899 2.11879 -1.12944 3.03852 0.98983 -0.00878 3.12827 -3.14159 -0.00455 -3.13345 0.00535 -0.00064 3.13815 1.21973 -3.00468 -0.85176 -1.91698 0.14179 2.29471 0.00641 -3.13521 -3.14020 0.00137 -0.00300 3.13824 3.13862 -0.00332 0.00411 -3.14144 -3.13438 0.00325 -0.00226 -3.13979 3.13968 0.00215 0.00012 0.00006 -0.00021 0.00007 -0.00002 -0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00010 0.00002 0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00029 0.00014 -0.00001 0.00004 -0.00001 0.00004 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00013 -0.00004 0.00008 -0.00004 0.00001 0.00001 -0.00002 -0.00012 0.00007 -0.00002 -0.00002 0.00008 0.00000 0.00000 0.00002 -0.00002 0.00006 0.00001 -0.00008 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00045 0.00050 0.00047 0.00011 -0.00002 -0.00014 -0.00027 0.00004 -0.00002 0.00029 0.00024 -0.00015 -0.00015 -0.00010 -0.00001 -0.00001 0.00004 0.00011 -0.00003 -0.00003 -0.00017 0.00003 0.00007 0.00017 0.00021 -0.00015 -0.00004 -0.00009 0.00002 -0.00001 -0.00012 -0.00005 -0.00017 0.00057 0.00026 -0.00028 0.00014 -0.00008 -0.00010 -0.00012 0.00009 -0.00003 0.00000 0.00000 -0.00007 0.00008 0.00004 -0.00001 -0.00003 -0.00081 0.00007 0.00004 -0.00012 0.00012 0.00008 -0.00020 -0.00012 -0.00033 -0.00025 -0.00004 0.00048 0.00021 -0.00001 -0.00001 0.00002 0.00007 0.00009 -0.00016 -0.00004 -0.00004 0.00009 0.00002 -0.00010 0.00008 0.00009 0.00042 0.00045 -0.00070 -0.00033 0.00051 0.00088 0.00041 0.00072 -0.00080 -0.00049 0.00023 -0.00029 0.00030 -0.00017 -0.00069 -0.00010 -0.00052 -0.00042 -0.00011 -0.00001 0.00006 0.00043 -0.00005 0.00032 0.00032 0.00028 -0.00001 -0.00006 0.00005 0.00009 -0.00032 -0.00028 0.00086 0.00040 -0.00029 0.00018 -0.00009 -0.00007 -0.00008 0.00008 -0.00003 0.00000 0.00001 -0.00004 0.00008 0.00006 0.00001 -0.00004 -0.00093 0.00003 0.00012 -0.00016 0.00013 0.00008 -0.00021 -0.00023 -0.00026 -0.00027 -0.00006 0.00057 0.00021 -0.00001 0.00000 0.00001 0.00013 0.00011 -0.00024 -0.00002 -0.00006 0.00008 -0.00002 -0.00005 0.00008 0.00054 0.00091 0.00092 -0.00058 -0.00034 0.00037 0.00061 0.00045 0.00070 -0.00050 -0.00025 0.00008 -0.00044 0.00020 -0.00018 -0.00070 -0.00006 -0.00040 -0.00045 -0.00014 -0.00018 0.00008 0.00049 0.00013 0.00054 0.00017 0.00024 -0.00011 -0.00004 0.00004 -0.00003 -0.00037 -0.00044 3.61537 2.63274 2.53881 2.65845 2.62528 2.82420 2.66003 2.07701 2.08094 2.66783 2.06761 2.64247 2.06127 2.67577 2.06573 2.06675 1.59772 2.09232 2.09349 2.09733 2.02249 2.07563 2.18506 1.95681 1.84311 1.85467 1.93969 1.93749 1.92827 2.11989 2.05557 2.10773 2.11331 1.99436 2.17552 2.06483 2.10807 2.11029 2.09537 2.06894 2.11886 -1.12890 3.03944 0.99075 -0.00936 3.12792 -3.14122 -0.00394 -3.13300 0.00605 -0.00114 3.13790 1.21981 -3.00512 -0.85156 -1.91717 0.14109 2.29465 0.00600 -3.13566 -3.14034 0.00119 -0.00292 3.13874 3.13874 -0.00279 0.00428 -3.14120 -3.13449 0.00322 -0.00223 -3.13982 3.13930 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000037 0.002472 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.451883e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 5 16 3 4 7 5 6 10 11 8 12 9 13 9 14 15 1.9127 1.393 1.3436 1.4067 1.3893 1.4945 1.4077 1.0991 1.1012 1.4118 1.0941 1.3984 1.0907 1.4159 1.0931 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 4 3 3 5 1 1 1 4 4 10 4 4 8 3 3 9 6 6 9 7 7 8 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 4 7 7 5 6 6 4 10 11 10 11 11 8 12 12 9 13 13 9 14 14 8 15 15 91.5963 119.8794 119.9417 120.177 115.8726 118.92 125.2069 112.1305 105.6175 106.2803 111.1394 110.9774 110.4693 121.461 117.7755 120.7635 121.076 114.2623 124.6615 118.3075 120.7868 120.9058 120.0574 118.5446 121.3976 -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 = -0.0001|-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 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 16 16 16 2 2 7 7 2 2 4 4 3 3 3 6 6 6 3 3 5 5 4 4 12 12 3 3 13 13 6 6 14 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 5 5 5 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 4 10 11 5 6 5 6 9 13 9 13 1 10 11 1 10 11 8 12 8 12 9 14 9 14 8 15 8 15 7 15 7 -64.7123 174.0946 56.7128 -0.5029 179.2364 -179.9999 -0.2606 -179.5333 0.3063 -0.0366 179.803 69.8856 -172.1556 -48.8023 -109.8351 8.1238 131.477 0.367 -179.6345 -179.9202 0.0783 -0.1721 179.8081 179.8295 -0.1904 0.2353 -179.9913 -179.587 0.1865 -0.1297 -179.8966 179.8902 -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 0 0 134.1353 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.901494 0.000000 3.120106 1.254335 0.000000 2.694167 2.302650 1.402838 0.000000 1.822198 2.718905 2.465902 1.486697 0.000000 3.787561 3.561637 2.418258 1.396653 2.538673 0.000000 4.382519 2.289548 1.384759 2.410554 3.746566 2.776790 0.000000 4.897122 4.057922 2.803651 2.430270 3.814948 1.398248 2.418796 0.000000 5.132586 3.557988 2.415701 2.792076 4.277479 2.408112 1.394966 1.395261 0.000000 2.401079 3.815980 3.416598 2.168821 1.108093 2.684317 4.575377 4.078146 4.843457 0.000000 2.436248 2.735688 2.787053 2.155392 1.112175 3.271573 4.094839 4.457446 4.778227 1.783724 0.000000 4.068012 4.447424 3.404210 2.151078 2.760372 1.092256 3.868973 2.163299 3.401649 2.443102 3.532314 0.000000 5.000667 2.514680 2.118862 3.384168 4.584734 3.871463 1.095467 3.426902 2.187340 5.508503 4.806468 4.963436 0.000000 5.807247 5.146522 3.892272 3.415661 4.697780 2.162148 3.408925 1.088631 2.163302 4.772549 5.366689 2.494774 4.336798 0.000000 6.164795 4.434262 3.395273 3.883646 5.368538 3.406129 2.148443 2.167408 1.091768 5.922460 5.843459 4.316257 2.512166 2.508659 0.000000 1.362368 2.001979 2.718147 2.932611 2.435684 4.239519 3.939355 5.124167 4.993860 3.365026 2.659713 4.801423 4.291929 6.148334 5.955204 0.000000 2.8350315 1.0471222 0.8347638 -9.93987 -9.93382 -9.93323 -9.92634 -7.66633 -5.68941 -5.68406 -5.67499 -1.06625 -0.84175 -0.76554 -0.73255 -0.69957 -0.61926 -0.60880 -0.56250 -0.48642 -0.47387 -0.44721 -0.44272 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-0.00001 0.00167 0.00125 0.00903 0.00028 -0.00027 0.00014 -0.00044 -0.00002 -0.00013 0.00005 0.00012 -0.00013 0.00436 -0.00268 -0.00250 0.00023 0.00043 0.00330 0.00629 0.00969 0.01869 -0.02143 0.03804 -0.05049 -0.01875 0.00353 0.00677 -0.06934 0.10468 -0.00333 0.06247 0.10427 -0.02408 0.11135 -0.03284 -0.15258 0.05036 -0.02449 -0.01110 0.01733 0.08323 0.01593 -0.15557 1.06919 -0.59237 -0.40158 -0.37140 -0.16238 -0.00438 -0.19540 -0.12679 -0.31933 -0.24543 -0.18735 0.18063 0.12218 -0.17102 0.09036 -0.02104 0.24782 0.00479 0.08433 0.08396 -0.07802 0.06591 0.02975 0.09935 -0.05309 -0.00699 -0.00666 0.13031 0.08587 -0.19268 -0.05781 -0.03349 -0.23054 0.07518 0.10550 0.30504 0.19575 -0.03966 0.00245 0.52263 0.15386 -0.91502 -0.13029 0.65737 -0.19424 0.39666 0.25346 1.71446 0.02452 -1.41508 0.18174 0.28679 0.30094 0.01754 0.14367 -0.06131 -0.02794 0.07718 0.04175 -0.09037 0.01838 0.34224 -0.30104 0.00864 -0.00926 -0.00674 0.00579 0.00357 -0.01401 -0.00775 -0.00088 -0.06020 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 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 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 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 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 0.74099 1.22746 0.97606 1.01040 1.06278 0.87302 1.80555 1.79550 1.79745 0.21050 0.21059 0.21172 0.78325 0.67488 0.68161 0.86333 0.50962 0.57597 1.13254 0.85912 0.96325 0.96350 1.15633 1.04996 1.15709 0.33769 0.29835 0.42575 1.15933 0.83080 0.87075 0.61051 1.01617 0.99389 1.03683 0.06974 0.06429 0.32161 1.17434 0.81407 0.76570 0.25195 0.91788 0.83084 0.82973 -0.12687 -0.08033 0.19650 1.17420 0.81423 0.70846 0.85277 0.85767 0.96028 0.88051 0.10979 0.33893 0.16013 1.17436 0.81410 0.75525 0.52723 0.92145 0.93021 0.78079 0.02562 0.18687 0.23082 1.17433 0.81418 0.76270 0.45956 0.81191 0.96844 0.82874 0.07172 0.15309 0.21032 1.17434 0.81420 0.75488 0.48423 0.92136 0.92658 0.78553 0.05147 0.07459 0.21812 1.17437 0.81417 0.75631 0.51264 0.94363 0.90928 0.77715 0.13648 -0.07588 0.21767 0.50460 0.21655 0.49986 0.20519 0.51472 0.24293 0.50631 0.21526 0.51640 0.23524 0.51347 0.25044 0.48615 0.36112 -3.4191 1.9040 1.3965 4.1552 -60.5293 -58.6776 -62.0199 1.1103 5.4119 3.6996 -0.1204 1.7314 -1.6110 1.1103 5.4119 3.6996 -117.0254 13.6925 29.4221 -30.0123 -6.0602 13.5712 -19.6465 -6.6372 11.3237 3.4494 -1365.6695 -424.3113 -182.2583 4.3890 97.1155 41.4350 -26.6567 60.2788 -38.8549 -260.4145 -250.4224 -101.6254 8.2324 21.9804 5.5432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.186380 0.000000 3.346898 1.343637 0.000000 2.836532 2.380620 1.406698 0.000000 1.912716 2.734172 2.459118 1.494538 0.000000 3.873733 3.653229 2.423945 1.407672 2.577017 0.000000 4.594232 2.366197 1.389288 2.423567 3.752748 2.785968 0.000000 5.020848 4.168472 2.824894 2.459470 3.862549 1.411754 2.437963 0.000000 5.306099 3.649221 2.427159 2.818255 4.309538 2.427694 1.398360 1.415925 0.000000 2.449145 3.819017 3.390760 2.150896 1.099066 2.709730 4.565426 4.113923 4.863962 0.000000 2.460095 2.559616 2.684754 2.150504 1.101202 3.352385 4.024280 4.527613 4.781768 1.807508 0.000000 4.074810 4.524331 3.403770 2.148052 2.790692 1.094129 3.879711 2.184106 3.430236 2.473384 3.650092 0.000000 5.194513 2.513876 2.089302 3.370618 4.547894 3.873374 1.090736 3.456449 2.209074 5.460923 4.658887 4.966104 0.000000 5.907573 5.261603 3.918027 3.449790 4.756425 2.183526 3.432992 1.093134 2.188554 4.826099 5.469357 2.530912 4.378800 0.000000 6.337483 4.512602 3.403650 3.911393 5.401338 3.433218 2.147834 2.194212 1.093696 5.948585 5.843573 4.358100 2.542104 2.547180 0.000000 1.392978 2.179778 2.794609 2.920877 2.397355 4.189047 3.995468 5.099480 5.004227 3.322984 2.559145 4.707524 4.339845 6.109112 5.962825 0.000000 2.6723871 0.9839354 0.7914513 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2510 LenP2D= 9006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.10D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -760.079221612269 -760.048408462882 0.030813149388 -760.182308787954 -0.133900325073 -760.119239620776 0.063069167178 -760.246157900419 -0.126918279643 -760.256678023845 -0.010520123426 -760.257469112146 -0.000791088301 -760.257571991332 -0.000102879186 -760.257576251788 -0.000004260457 -760.257576703484 -0.000000451695 -760.257586640579 -0.000009937095 -760.257586726353 -0.000000085774 -760.257586499361 0.000000226992 -760.257586766344 -0.000000266983 -760.257586770197 -0.000000003853 -760.257586770610 -0.000000000413 -760.257586770641 -0.000000000031 -760.257586770646 -0.000000000005 -760.257586771 18 7.580359847651e+02 -2.802678156638e+03 7.785286595456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033641. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34516132e+00 7.49101814e-01 5.49431908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.035673759 0.014714771 -0.027919560 0.052238980 -0.074541978 -0.002571517 -0.046515883 0.051646136 0.006693758 -0.004686672 0.014436644 0.008717867 -0.005106538 -0.007215429 0.022296825 0.001828795 0.003400918 0.001347627 -0.013935382 0.001517323 -0.003711175 -0.007114210 0.014759964 0.001506784 -0.006567568 -0.009905734 -0.003373025 -0.004028996 -0.004133934 -0.004561874 -0.001108138 0.001008511 -0.004320087 0.002028578 0.000106051 0.000853659 0.006126916 0.001449581 0.001538713 -0.002340867 0.002512297 0.000289648 -0.001116522 -0.001504805 -0.000491105 -0.005376252 -0.008250316 0.003703460 0.074541978 0.018938931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.273242542983 -760.273247344221 -0.000004801238 -760.273242504768 0.000004839454 -760.273247942834 -0.000005438067 -760.273248158085 -0.000000215251 -760.273248162591 -0.000000004507 -760.273248164073 -0.000000001482 -760.273248164129 -0.000000000057 -760.273248164139 -0.000000000010 -760.273248164133 0.000000000006 -760.273248164 10 7.574893377322e+02 -2.778799236276e+03 7.669467477528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032766. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -88.068738 -18.752483 -14.138232 -9.974176 -9.963029 -9.942731 -9.941624 -9.941262 -9.938008 -7.670639 -5.693629 -5.689597 -5.679205 -1.010412 -0.833109 -0.757581 -0.733778 -0.692460 -0.619203 -0.607676 -0.564382 -0.487361 -0.474534 -0.443979 -0.430193 -0.412877 -0.406967 -0.395593 -0.358899 -0.353010 -0.343256 -0.314560 -0.298812 -0.256262 -0.208285 -0.200363 -0.193967 -0.088956 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112 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 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 0.74103 1.22738 0.97701 1.00986 1.07008 0.88730 1.80327 1.79604 1.79680 0.21108 0.21084 0.21204 0.75082 0.67575 0.66921 0.83269 0.56666 0.60071 1.13274 0.85898 0.97614 0.97408 1.13143 0.99380 1.16335 0.36404 0.30795 0.45299 1.15943 0.83078 0.86640 0.66156 1.00227 0.97824 1.02267 0.07910 0.07404 0.33470 1.17440 0.81407 0.76891 0.27233 0.91593 0.82600 0.81610 -0.13092 -0.08428 0.19246 1.17428 0.81422 0.70921 0.85423 0.83926 0.97205 0.84991 0.10748 0.33350 0.17733 1.17438 0.81412 0.75595 0.53351 0.91479 0.92963 0.77557 0.01865 0.17883 0.23217 1.17436 0.81418 0.76638 0.46108 0.80954 0.97509 0.81337 0.06942 0.14866 0.20422 1.17439 0.81422 0.75600 0.49979 0.91424 0.92339 0.77356 0.04900 0.07348 0.22175 1.17439 0.81420 0.75687 0.51878 0.94065 0.90448 0.77256 0.13780 -0.07924 0.22457 0.50980 0.22464 0.50160 0.19132 0.51297 0.24447 0.50776 0.20972 0.51338 0.23819 0.51181 0.25023 0.47562 0.37995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C H H H H H H H -0.038584 -0.355501 -0.009180 0.434994 -0.831477 -0.327605 -0.236307 -0.199819 -0.165065 0.265564 0.307085 0.242560 0.282518 0.248431 0.237963 0.144422 0.00000 -1.54020163e+00 8.93163607e-01 4.40859654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9148 2.2702 1.1206 4.6621 -60.6052 -59.6959 -61.9529 1.1172 4.9244 3.8287 0.1461 1.0555 -1.2016 1.1172 4.9244 3.8287 -124.8643 12.7186 27.3344 -34.3956 -6.8197 11.1619 -20.1103 -8.0182 10.8369 4.1095 -1444.2052 -445.5768 -184.9972 -7.7663 99.4887 29.8627 -14.0829 64.0483 -25.6240 -278.8502 -260.7132 -106.8719 11.0908 26.0530 0.9312 0 -760.2732482 4.086E-9 7.336E-5 0.1086503,0.7847113,-0.8933616,0.83059,3.6611683,2.846555 C01 [X(C6H7N1O1S1)] -1.5402016 0.8931636 0.4408597 @ 0.000131173 0.000079489 -0.000119422 -0.000125775 0.000166097 -0.000015799 0.000085095 -0.000266131 0.000047174 -0.000006336 0.000102905 -0.000062717 -0.000167595 -0.000062135 0.000152185 0.000049249 -0.000034347 0.000020959 0.000032768 0.000083511 -0.000022109 -0.000017653 0.000015948 0.000022432 0.000006897 -0.000043873 -0.000001535 0.000015278 0.000045606 -0.000020544 0.000036942 0.000001681 -0.000027033 0.000001049 -0.000002013 0.000013836 -0.000021982 -0.000021717 -0.000009655 0.000010925 0.000003255 -0.000003607 0.000010197 -0.000016685 0.000007044 -0.000040232 -0.000051591 0.000018791 134.1353 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000200707 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.1353 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23795.inp" -scrdir="/scratch/" chk=000200707-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 000200707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000080 0.013348 0.002279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.338589e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.0898936118 112 256 112 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.186380 0.000000 3.346898 1.343637 0.000000 2.836533 2.380620 1.406697 0.000000 1.912716 2.734172 2.459118 1.494537 0.000000 3.873733 3.653228 2.423944 1.407672 2.577016 0.000000 4.594233 2.366197 1.389289 2.423568 3.752748 2.785969 0.000000 5.020849 4.168472 2.824894 2.459471 3.862549 1.411754 2.437963 0.000000 5.306100 3.649221 2.427159 2.818255 4.309538 2.427694 1.398360 1.415926 0.000000 2.449146 3.819018 3.390760 2.150896 1.099067 2.709730 4.565427 4.113924 4.863963 0.000000 2.460096 2.559616 2.684753 2.150504 1.101203 3.352384 4.024280 4.527613 4.781768 1.807509 0.000000 4.074810 4.524331 3.403770 2.148053 2.790691 1.094129 3.879712 2.184107 3.430237 2.473384 3.650092 0.000000 5.194513 2.513876 2.089303 3.370618 4.547893 3.873374 1.090736 3.456450 2.209075 5.460924 4.658886 4.966104 0.000000 5.907574 5.261603 3.918026 3.449790 4.756424 2.183526 3.432993 1.093134 2.188554 4.826100 5.469357 2.530913 4.378801 0.000000 6.337483 4.512602 3.403650 3.911393 5.401337 3.433218 2.147834 2.194212 1.093696 5.948585 5.843573 4.358100 2.542105 2.547180 0.000000 1.392977 2.179779 2.794608 2.920876 2.397355 4.189046 3.995468 5.099480 5.004227 3.322983 2.559145 4.707524 4.339844 6.109111 5.962825 0.000000 C6H7NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:8,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:16SO1NC3CC3C3C3C3HHHHHHH/rB:;s2;s3;s1s4;s4;s3;s6;s7s8;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;; 2.6723873 0.9839353 0.7914512 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= 2628 NPrTT= 13089 LenC2= 2510 LenP2D= 9006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.10D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -760.096228342488 -759.927510937806 0.168717404682 -760.097795443438 -0.170284505632 -760.153169085955 -0.055373642517 -760.264334899949 -0.111165813994 -760.271386174422 -0.007051274473 -760.273179545935 -0.001793371512 -760.273299671065 -0.000120125131 -760.273314278546 -0.000014607480 -760.273315788221 -0.000001509675 -760.273245859710 0.000069928511 -760.273245655086 0.000000204624 -760.273245797094 -0.000000142009 -760.273245989766 -0.000000192671 -760.273246000831 -0.000000011065 -760.273246001476 -0.000000000646 -760.273246001515 -0.000000000039 -760.273246001514 0.000000000000 -760.273246002 18 7.574894538984e+02 -2.778799383263e+03 7.669467897517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21032950. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024276. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 3.55D+02 1.10D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 1.56D+02 2.42D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 6.93D-01 9.09D-02. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 4.39D-04 3.07D-03. 37 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 5.77D-08 2.43D-05. 4 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 5.98D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 9.58D-16 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 235 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.995 -7.584 97.519 -3.833 -2.270 51.566 263.021 -55.884 254.361 -17.421 4.513 87.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT352.500S Sat Nov 4 20:47:37 2017 -88.06874 -18.75248 -14.13823 -9.97417 -9.96302 -9.94273 -9.94162 -9.94126 -9.93801 -7.67064 -5.69363 -5.68960 -5.67921 -1.01041 -0.83311 -0.75758 -0.73378 -0.69246 -0.61920 -0.60768 -0.56438 -0.48736 -0.47453 -0.44398 -0.43019 -0.41288 -0.40697 -0.39559 -0.35890 -0.35301 -0.34326 -0.31456 -0.29881 -0.25626 -0.20829 -0.20036 -0.19398 -0.08895 -0.07427 0.00559 0.04048 0.06162 0.07064 0.09899 0.10692 0.11603 0.12622 0.13534 0.15455 0.16102 0.17828 0.21019 0.22904 0.23798 0.24431 0.25993 0.27363 0.30673 0.31425 0.32333 0.33157 0.34153 0.34967 0.35277 0.36997 0.38600 0.40059 0.41414 0.44617 0.48742 0.52677 0.53291 0.55354 0.56668 0.57961 0.58357 0.59772 0.61325 0.62788 0.66136 0.73567 0.77239 0.84424 0.84821 0.86834 0.89044 0.91460 0.94501 0.97427 0.98834 1.02949 1.08363 1.10387 1.16386 1.19295 1.26071 1.34674 1.42585 1.63410 5.12906 5.15807 5.15957 7.32738 22.30442 22.44541 22.52045 22.59610 22.62938 22.70607 31.40075 41.52030 191.55257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C H H H H H H H -0.038605 -0.355514 -0.009215 0.435032 -0.831507 -0.327524 -0.236342 -0.199813 -0.165054 0.265569 0.307082 0.242536 0.282499 0.248422 0.237998 0.144435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O N C C C C C C 0.105830 -0.355514 -0.009215 0.435032 -0.258856 -0.084988 0.046157 0.048609 0.072944 0.00000 1.62350180e+00 -8.38312998e-01 1.60065123e-01 1.26994508e+02 -7.58366294e+00 9.75186906e+01 -3.83293306e+00 -2.26955676e+00 5.15664534e+01 -8.1029 -5.8286 -0.0014 -0.0013 -0.0011 9.6245 94.0988 106.8070 191.7307 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 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 94.0955 106.8035 191.7265 295.5977 309.6192 392.5489 441.6796 471.9235 526.7007 546.0848 592.0578 632.4028 705.6311 752.6714 762.0615 778.2621 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