Gaussian 09 GINC-KIMIK2025 CBGUSER 000217198 EM64L-G09RevD.01 6-Dec-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 182.17809999999997 0 1 AuxInfo=1/0/N:9,11,7,8,10,13,12,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:18S1ON1C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;s2s4;s1s4;s4;s5;s7;s6;s8s9;s2s10;s3s12;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28126.inp" -scrdir="/scratch/" chk=000217198.chk nprocshared=4 mem=7GB #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 000217198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 6 5 12 13 5 6 7 8 10 9 14 11 15 11 17 12 16 18 13 1.62 1.3984 1.3902 1.1545 1.4092 1.4547 1.4138 1.4029 1.4533 1.3904 1.0959 1.3911 1.089 1.4072 1.0903 1.3507 1.0978 1.092 1.437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 2 2 4 1 1 4 4 4 9 5 5 11 7 7 11 6 6 12 8 8 9 2 2 10 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 4 8 8 4 10 10 9 14 14 11 15 15 11 17 17 12 16 16 9 18 18 10 13 13 116.5708 119.6727 116.9571 123.3703 122.7358 113.698 123.5663 123.6028 120.8042 115.593 120.4565 119.2436 120.3 117.6227 120.2142 122.1631 120.8002 119.8255 119.3743 121.0621 117.7787 121.1592 120.5974 119.7405 119.6621 124.3656 109.2167 126.4176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 3 3 13 13 12 12 15 15 -1 -2 180.5926 estimate D2E/DX2|estimate D2E/DX2 179.9469 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 1 1 4 4 4 4 14 14 5 5 15 15 7 7 17 17 6 6 16 16 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 4 8 10 13 2 8 2 8 1 10 1 10 9 14 9 14 11 15 11 15 12 16 12 16 11 17 11 17 9 18 9 18 8 18 8 18 2 13 2 13 -0.0067 179.9849 0.0056 -179.9834 -0.0191 179.9902 179.9877 -0.0031 179.93 0.0434 -0.0772 -179.9638 0.0029 179.9979 -179.9901 0.005 -179.9902 0.0067 0.0013 179.9982 -179.9352 0.0758 -0.0452 179.9659 -0.001 179.9979 -179.9961 0.0029 0.0007 179.9988 -179.9961 0.002 -0.0008 -179.9989 -179.9998 0.0022 0.0217 -179.9912 -179.9898 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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= 4278 NPrTT= 22023 LenC2= 3956 LenP2D= 13905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.23D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01374 0.01524 0.01600 0.01742 0.01846 0.01934 0.02035 0.02040 0.02057 0.02089 0.02111 0.02131 0.02153 0.02233 0.02508 0.07442 0.14087 0.15893 0.16000 0.16002 0.16042 0.20966 0.22005 0.22598 0.23677 0.24521 0.24867 0.25178 0.25927 0.32945 0.33947 0.34159 0.34588 0.34789 0.34915 0.37306 0.38510 0.39711 0.41209 0.42850 0.43920 0.44943 0.45190 0.45930 0.46501 0.48231 0.53198 1.18746 RFO step: Lambda=-1.71081553D-06. 1 2 0.00038502 0.00000027 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.24055 2.67157 2.64442 2.25975 2.69511 2.79018 2.69024 2.66398 2.74226 2.65179 2.06992 2.65673 2.06647 2.68881 2.06829 2.60960 2.06451 2.06876 2.70579 2.05172 2.09874 2.04395 2.14050 2.12844 2.01244 2.14231 2.17064 2.10648 2.00607 2.11214 2.04700 2.12404 2.06998 2.08198 2.13122 2.09934 2.09367 2.09017 2.13381 2.07290 2.07648 2.09865 2.08784 2.09670 2.14760 1.96854 2.16705 3.15934 3.14205 -0.00001 3.14158 0.00000 3.14158 -0.00002 3.14158 3.14158 0.00000 3.14152 0.00005 -0.00008 -3.14156 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00001 0.00000 3.14159 -3.14153 0.00008 -0.00005 3.14156 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00003 -3.14155 -3.14159 0.00002 0.00007 0.00003 -0.00046 -0.00086 0.00015 -0.00016 0.00003 0.00008 0.00000 0.00000 0.00000 0.00011 -0.00003 0.00007 0.00002 0.00024 -0.00010 0.00001 0.00020 0.00012 -0.00010 -0.00002 0.00012 -0.00004 -0.00003 0.00007 -0.00016 0.00004 0.00013 -0.00003 0.00004 -0.00002 -0.00010 0.00010 0.00000 0.00006 -0.00004 -0.00002 -0.00011 0.00013 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00007 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00009 -0.00025 -0.00048 -0.00014 -0.00008 0.00004 0.00010 -0.00011 -0.00006 -0.00005 -0.00014 -0.00010 -0.00029 -0.00006 -0.00014 -0.00002 -0.00001 0.00021 0.00014 -0.00026 -0.00021 0.00047 0.00000 -0.00015 0.00014 -0.00002 -0.00032 0.00035 0.00005 0.00008 -0.00013 -0.00006 0.00024 -0.00018 0.00009 0.00008 -0.00017 -0.00026 0.00030 -0.00004 -0.00002 0.00006 -0.00004 0.00004 -0.00007 0.00003 -0.00108 0.00008 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00072 0.00014 -0.00095 -0.00033 0.00047 -0.00054 0.00000 0.00008 -0.00011 0.00001 0.00005 0.00037 0.00000 0.00036 0.00009 0.00066 -0.00030 0.00004 0.00031 0.00034 -0.00024 0.00012 0.00012 -0.00020 -0.00002 0.00021 -0.00082 0.00034 0.00047 -0.00024 0.00015 0.00009 -0.00042 0.00040 0.00002 0.00017 -0.00023 0.00006 -0.00037 0.00068 -0.00032 0.00015 -0.00007 -0.00008 -0.00001 0.00047 -0.00046 0.00073 -0.00156 0.00003 0.00005 -0.00002 0.00001 0.00007 0.00004 0.00005 0.00002 0.00022 -0.00016 0.00024 -0.00014 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00019 -0.00025 0.00017 0.00011 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00012 -0.00002 -0.00006 0.00026 0.00004 -0.00120 -0.00081 0.00034 -0.00062 0.00004 0.00018 -0.00021 -0.00005 0.00000 0.00022 -0.00010 0.00007 0.00003 0.00053 -0.00032 0.00003 0.00052 0.00048 -0.00050 -0.00009 0.00059 -0.00020 -0.00016 0.00036 -0.00084 0.00002 0.00082 -0.00018 0.00023 -0.00005 -0.00048 0.00065 -0.00017 0.00026 -0.00016 -0.00010 -0.00063 0.00098 -0.00035 0.00013 -0.00001 -0.00012 0.00002 0.00040 -0.00043 -0.00035 -0.00148 0.00002 0.00004 -0.00001 0.00002 0.00006 0.00004 0.00005 0.00002 0.00020 -0.00014 0.00022 -0.00013 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00018 -0.00023 0.00015 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00011 -0.00003 -0.00006 3.24080 2.67162 2.64322 2.25894 2.69545 2.78956 2.69028 2.66416 2.74204 2.65174 2.06992 2.65696 2.06638 2.68888 2.06832 2.61013 2.06418 2.06879 2.70631 2.05220 2.09824 2.04386 2.14109 2.12825 2.01228 2.14266 2.16980 2.10650 2.00689 2.11196 2.04723 2.12400 2.06951 2.08263 2.13105 2.09960 2.09351 2.09007 2.13318 2.07388 2.07613 2.09878 2.08782 2.09658 2.14762 1.96894 2.16662 3.15899 3.14056 0.00002 -3.14156 -0.00001 -3.14159 0.00004 -3.14157 -3.14156 0.00002 -3.14146 -0.00010 0.00014 3.14150 -0.00002 3.14159 3.14157 -0.00001 3.14157 -0.00002 -0.00001 3.14159 3.14148 -0.00015 0.00010 -3.14152 0.00000 -3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00005 3.14152 3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000856 0.000120 0.001690 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.315952e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 6 5 12 13 5 6 7 8 10 9 14 11 15 11 17 12 16 18 13 1.7148 1.4137 1.3994 1.1958 1.4262 1.4765 1.4236 1.4097 1.4511 1.4033 1.0954 1.4059 1.0935 1.4229 1.0945 1.3809 1.0925 1.0947 1.4318 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 5 5 5 6 2 2 4 1 1 4 4 4 9 5 5 11 7 7 11 6 6 12 8 8 9 2 2 10 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 4 8 8 4 10 10 9 14 14 11 15 15 11 17 17 12 16 16 9 18 18 10 13 13 117.5548 120.2488 117.1095 122.6416 121.9508 115.3042 122.745 124.3686 120.6923 114.9392 121.0169 117.2844 121.6987 118.6013 119.2888 122.1099 120.2835 119.9584 119.7581 122.2581 118.7681 118.9737 120.2437 119.6242 120.1321 123.0483 112.789 124.1627 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A29 3 13 12 15 -1 181.0168 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 1 1 4 4 4 4 14 14 5 5 15 15 7 7 17 17 6 6 16 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 4 8 10 13 2 8 2 8 1 10 1 10 9 14 9 14 11 15 11 15 12 16 12 16 11 17 11 17 9 18 9 18 8 18 8 18 2 13 2 -0.0003 -180.0008 0.0001 -180.0006 -0.0012 -180.0007 -180.0007 -0.0002 -180.004 0.0026 -0.0046 180.0021 0.0 179.9999 180.0006 0.0004 180.0007 0.0004 0.0002 179.9999 180.0035 0.0047 -0.0029 -180.0017 0.0 -180.0003 180.0001 -0.0001 -0.0002 -180.0002 180.0002 0.0001 0.0001 180.0001 180.0003 0.0004 0.0016 180.0024 180.0004 -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|-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 0 182.17809999999997 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-0.03894 -0.00342 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74102 1.22738 0.97734 1.00840 1.06528 0.89064 1.81082 1.79395 1.79320 0.20912 0.21254 0.21300 0.85736 0.63084 0.61326 0.90872 0.30797 0.63476 1.13233 0.85928 0.95355 0.90098 1.00983 1.17855 1.25384 0.16905 0.33959 0.44460 1.16041 0.82959 0.95327 0.75440 1.05771 0.84518 0.82222 0.14686 0.18288 0.20409 1.17428 0.81380 0.75545 0.38562 0.93783 0.89663 0.80591 -0.12131 -0.26694 0.21353 1.17440 0.81371 0.77593 0.32885 0.75330 0.97353 0.82678 0.04609 -0.03553 0.20017 1.17438 0.81384 0.75972 0.66063 0.92376 0.96044 0.73069 0.13454 0.00175 0.29114 1.17437 0.81397 0.75582 0.56066 0.91285 0.96886 0.73675 0.04687 0.16330 0.21236 1.17431 0.81406 0.75208 0.54099 0.92676 0.94110 0.77683 0.03441 0.16200 0.22947 1.17438 0.81410 0.75563 0.52796 0.95401 0.91577 0.75407 0.15616 -0.05004 0.23504 1.17436 0.81393 0.75532 0.51320 0.93695 0.92652 0.76599 0.11816 0.06707 0.21104 1.17441 0.81411 0.75959 0.52952 0.93273 0.94100 0.73730 0.03146 0.05564 0.22971 1.17435 0.81401 0.77331 0.27885 0.81750 0.89312 0.86339 -0.06934 -0.05229 0.19863 1.17449 0.81362 0.78182 0.27899 0.93755 0.83367 0.81157 0.16740 0.23178 0.19067 0.50702 0.21459 0.51131 0.21246 0.50202 0.20899 0.51638 0.24033 0.51570 0.23849 -3.9797 -1.7989 -0.0002 4.3674 -84.4602 -86.1615 -82.7587 10.3928 0.0020 -0.0020 0.0000 -1.7014 1.7014 10.3928 0.0020 -0.0020 -100.5687 -114.7533 -0.0864 -8.7861 0.7230 -0.0062 13.5186 -22.0833 -0.0425 -0.0106 -2383.5990 -1495.3126 -89.6268 187.3069 0.2288 68.6911 -0.2038 0.1936 -0.1787 -590.0200 -393.8879 -260.4838 -0.0572 0.0757 1.9001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:9,11,7,8,10,13,12,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:18S1ON1C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;s2s4;s1s4;s4;s5;s7;s6;s8s9;s2s10;s3s12;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.632793 0.000000 6.301945 3.430058 0.000000 2.824763 2.483270 5.438497 0.000000 4.124753 1.413735 4.796108 1.426191 0.000000 1.714823 2.919108 4.970504 1.476498 2.517072 0.000000 3.219712 3.748946 6.854635 1.423613 2.431280 2.544453 0.000000 5.313698 2.385297 5.769838 2.489242 1.409719 3.828433 2.838612 0.000000 4.622235 4.209420 7.571270 2.460616 2.797408 3.826797 1.403266 2.452779 0.000000 2.754409 2.443958 3.582945 2.468347 2.808083 1.451141 3.805441 4.215273 4.925787 0.000000 5.507146 3.678611 7.104541 2.854372 2.421019 4.330391 2.451003 1.405883 1.422858 5.091231 0.000000 4.045651 1.399367 2.627546 2.815969 2.405663 2.480314 4.237017 3.663413 5.054025 1.380942 4.825031 0.000000 5.238029 2.358090 1.195809 4.243615 3.663886 3.817866 5.661316 4.740649 6.411572 2.485526 6.026631 1.431840 0.000000 2.762057 4.631990 7.500488 2.157802 3.415392 2.735466 1.095352 3.933703 2.187297 4.160856 3.455234 4.879084 6.307665 0.000000 6.263089 2.569506 5.650087 3.466112 2.165970 4.682960 3.931747 1.093530 3.457821 4.803760 2.192415 3.965422 4.770493 5.026591 0.000000 2.898682 3.417300 3.585685 3.468594 3.900035 2.196656 4.718976 5.306122 5.924776 1.092490 6.169743 2.135920 2.723841 4.903237 5.864700 0.000000 5.232177 5.303622 8.661459 3.449956 3.891887 4.710059 2.168177 3.440534 1.094490 5.912601 2.183652 6.127434 7.497332 2.525430 4.362661 6.869073 0.000000 6.573189 4.550937 7.929305 3.949101 3.415760 5.425121 3.441246 2.167147 2.187890 6.153493 1.094742 5.789902 6.907563 4.362129 2.528411 7.238254 2.515655 0.000000 0.9440713 0.6118002 0.3712280 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= 144 144 144 144 144 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 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= 4278 NPrTT= 22023 LenC2= 3942 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -911.151474264881 -911.196165585478 -0.044691320597 -911.238233499374 -0.042067913896 -910.869902296301 0.368331203073 -911.264233467224 -0.394331170923 -911.299137875955 -0.034904408731 -911.302531448213 -0.003393572258 -911.302915480893 -0.000384032680 -911.302931372041 -0.000015891148 -911.302935596960 -0.000004224919 -911.302886438568 0.000049158392 -911.302885607153 0.000000831415 -911.302886699812 -0.000001092659 -911.302886703513 -0.000000003701 -911.302886773310 -0.000000069796 -911.302886779364 -0.000000006054 -911.302886780359 -0.000000000995 -911.302886780423 -0.000000000064 -911.302886780425 -0.000000000002 -911.302886780433 -0.000000000008 -911.302886780 20 9.084644096402e+02 -3.680459743463e+03 1.090814256711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56573219e+00 -7.07759702e-01 -6.77786436e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.015070696 0.068700319 0.000026106 0.000611781 0.000869489 0.000013643 0.083980181 -0.034021272 -0.000016154 -0.002238483 -0.005270937 0.000065433 -0.001187220 -0.013322759 -0.000006004 0.018105617 -0.041106635 -0.000161272 -0.003813237 0.008448143 0.000016455 0.001345055 -0.001715258 -0.000004099 -0.010619994 0.003032862 -0.000002114 -0.002514682 0.020219768 0.000090347 -0.008593204 -0.011079839 -0.000004261 0.020417348 -0.027040990 -0.000054108 -0.080027490 0.039577011 0.000039559 0.003164361 0.000088600 -0.000002406 0.002033038 -0.001955872 -0.000000761 -0.001467282 -0.004436018 -0.000000928 -0.002912467 0.000760836 0.000000045 -0.001212627 -0.001747448 0.000000520 0.083980181 0.021681214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -911.315511265547 -911.315593993027 -0.000082727480 -911.315536656544 0.000057336483 -911.315601814638 -0.000065158094 -911.315604429721 -0.000002615083 -911.315564141430 0.000040288290 -911.315563088055 0.000001053375 -911.315564149462 -0.000001061407 -911.315564318503 -0.000000169041 -911.315564416493 -0.000000097991 -911.315564424108 -0.000000007615 -911.315564424716 -0.000000000607 -911.315564424778 -0.000000000063 -911.315564424763 0.000000000015 -911.315564424777 -0.000000000014 -911.315564425 15 9.077176126566e+02 -3.655477797393e+03 1.078747831271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.064062 -18.872844 -14.055268 -10.044455 -10.015048 -9.986640 -9.984317 -9.962056 -9.961326 -9.948230 -9.946107 -9.940670 -9.939344 -7.665438 -5.687975 -5.684609 -5.674803 -1.057605 -0.871645 -0.825604 -0.799890 -0.751019 -0.716634 -0.689265 -0.648486 -0.616497 -0.573653 -0.541817 -0.526567 -0.501881 -0.458184 -0.447468 -0.447310 -0.422951 -0.405894 -0.374608 -0.371959 -0.358811 -0.353149 -0.346665 -0.336523 -0.335167 -0.328250 -0.320085 -0.273995 -0.256162 -0.224359 -0.195160 -0.145765 -0.096906 -0.067324 -0.065324 -0.026474 0.035051 0.039856 0.060070 0.079685 0.086387 0.094518 0.108800 0.115093 0.126929 0.140169 0.163259 0.174964 0.188191 0.199022 0.211176 0.223321 0.232348 0.245156 0.247675 0.253129 0.284789 0.288580 0.299851 0.302381 0.312880 0.318695 0.329918 0.330091 0.340027 0.350363 0.351318 0.369333 0.377695 0.378186 0.386020 0.395596 0.415572 0.434691 0.440186 0.441222 0.452212 0.474100 0.497422 0.501641 0.526605 0.572917 0.573450 0.575825 0.591754 0.602898 0.606007 0.609689 0.640338 0.664259 0.702047 0.759455 0.765788 0.771043 0.814333 0.822274 0.864356 0.885394 0.926988 0.929400 0.944956 0.970032 0.990953 1.024913 1.091709 1.114500 1.118060 1.175005 1.211981 1.277425 1.303869 1.327256 1.441940 1.694423 5.109325 5.175743 5.189600 7.442060 22.223442 22.392299 22.473335 22.535980 22.547415 22.598591 22.634057 22.641572 22.694281 22.740539 31.447531 41.477700 191.687303 121.096086 29.114895 22.048055 15.956458 15.954483 15.956197 15.947455 15.953147 15.953124 15.955891 15.954092 15.955379 15.954237 18.392134 17.452353 17.460605 17.472009 2.554431 2.230543 1.584502 1.715795 1.733975 1.679259 1.950459 1.770695 1.667014 1.732166 1.674256 1.736983 1.464953 1.389543 1.421860 1.458552 1.344214 1.337180 2.103234 1.099180 1.719457 1.532888 1.509028 1.564980 1.933595 1.226315 1.898038 1.298085 1.277484 1.788447 1.885094 1.826897 1.527262 1.554698 2.038343 1.715327 1.917965 2.077419 2.065470 1.592592 1.959365 2.013636 1.195535 1.644816 1.660641 1.469090 1.834949 1.871782 1.610535 1.262390 1.123728 1.235843 1.616854 1.470224 1.105969 1.281247 1.375979 1.330690 1.892908 1.333592 1.510945 2.063310 1.401328 2.106906 1.610890 1.458255 1.480314 2.202603 2.334081 1.492172 1.903523 1.842476 1.972932 1.502394 1.537938 2.254806 1.963593 2.203107 1.575005 2.936024 2.274005 2.469589 2.470522 2.563832 2.794164 2.104808 2.497804 2.250045 2.014543 2.743736 2.352992 2.647419 2.451104 2.683530 3.084651 3.096941 2.860269 2.824101 2.957214 2.955911 2.908161 3.062217 2.963442 3.062478 2.868520 2.992291 2.752399 2.731693 3.001960 2.830215 3.282001 3.512964 2.931549 5.413153 13.855789 13.871182 13.888488 29.745857 57.410006 57.407724 57.411862 57.408085 57.402430 57.399949 57.400605 57.398073 57.387155 57.381293 80.058691 105.843605 495.209100 9.077176126566D+02 PT640.600S Wed Dec 6 21:58:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C C C C C H H H H H 0.104367 -0.241589 0.043397 0.405192 0.142769 -0.450881 -0.345826 -0.352009 -0.237074 -0.282528 -0.205465 0.308489 -0.221548 0.278394 0.276224 0.288994 0.243291 0.245803 0.00000 -9.98664 -9.98432 -9.96206 -9.96133 -9.94823 -9.94611 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1.69442 5.10932 5.17574 5.18960 7.44206 22.22344 22.39230 22.47333 22.53598 22.54742 22.59859 22.63406 22.64157 22.69428 22.74054 31.44753 41.47770 191.68730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06406 -18.87284 -14.05527 -10.04445 -10.01505 -9.98664 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H H H H H 0.048198 -0.246504 0.020123 0.410495 0.155436 -0.412014 -0.354533 -0.340608 -0.237031 -0.260736 -0.205732 0.302182 -0.206763 0.279621 0.271905 0.288740 0.242238 0.244983 0.00000 -1.60485633e+00 -8.73274840e-01 1.12729564e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0791 -2.2196 0.0003 4.6439 -84.4175 -86.7353 -83.4440 10.0058 0.0039 -0.0035 0.4481 -1.8697 1.4216 10.0058 0.0039 -0.0035 -108.3580 -121.3371 -0.0950 -9.0722 -4.0294 0.0042 12.9578 -23.6201 -0.0444 -0.0090 -2473.8346 -1551.0753 -91.1619 175.2112 0.2697 60.5799 -0.2693 0.1956 -0.2407 -605.0944 -408.5423 -271.5485 -0.0969 0.0744 -0.4172 0 -911.3155644 5.07E-9 2.513E-4 0.3331418,-1.3900702,1.0569284,7.4390458,0.002933,-0.0025932 C01 [X(C10H5N1O1S1)] -1.6048563 -0.8732748 0.0001127 @ -0.000074025 0.000051781 0.000003667 0.000302391 0.000422192 0.000001938 -0.000812653 0.000269134 0.000013516 -0.000028738 0.000404662 0.000003865 -0.000043159 -0.000045289 -0.000000538 0.000063446 -0.000409127 -0.000013420 -0.000030506 0.000020038 0.000000614 0.000189832 -0.000211388 -0.000000779 0.000032676 0.000028131 0.000000033 0.000063391 0.000479333 0.000005092 -0.000080488 0.000007134 0.000000221 -0.000465558 -0.000607740 0.000011974 0.001019926 -0.000298124 -0.000026272 -0.000025682 -0.000006979 -0.000000116 -0.000057274 0.000006686 0.000000027 -0.000024025 -0.000122695 0.000000292 -0.000013654 0.000012120 -0.000000264 -0.000015901 0.000000131 0.000000150 182.17809999999997 AuxInfo=1/0/N:9,11,7,8,10,13,12,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:18S1ON1C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;s2s4;s1s4;s4;s5;s7;s6;s8s9;s2s10;s3s12;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000217198 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H5NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:9,11,7,8,10,13,12,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:18S1ON1C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;s2s4;s1s4;s4;s5;s7;s6;s8s9;s2s10;s3s12;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4757.inp" -scrdir="/scratch/" chk=000217198-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 000217198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.001013 0.000259 0.002279 0.000794 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.014553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.6968111512 148 344 148 48 48 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 0 182.17809999999997 AuxInfo=1/0/N:9,11,7,8,10,13,12,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:18S1ON1C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;s2s4;s1s4;s4;s5;s7;s6;s8s9;s2s10;s3s12;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.632793 0.000000 6.301945 3.430058 0.000000 2.824763 2.483271 5.438498 0.000000 4.124752 1.413735 4.796108 1.426191 0.000000 1.714822 2.919108 4.970504 1.476498 2.517072 0.000000 3.219712 3.748946 6.854635 1.423612 2.431279 2.544453 0.000000 5.313698 2.385296 5.769837 2.489242 1.409719 3.828433 2.838612 0.000000 4.622235 4.209420 7.571270 2.460616 2.797409 3.826797 1.403266 2.452779 0.000000 2.754408 2.443958 3.582945 2.468348 2.808084 1.451140 3.805441 4.215273 4.925788 0.000000 5.507146 3.678610 7.104540 2.854372 2.421019 4.330391 2.451003 1.405883 1.422859 5.091231 0.000000 4.045650 1.399367 2.627546 2.815970 2.405663 2.480314 4.237017 3.663413 5.054025 1.380943 4.825031 0.000000 5.238028 2.358090 1.195809 4.243616 3.663886 3.817866 5.661316 4.740648 6.411572 2.485527 6.026630 1.431839 0.000000 2.762057 4.631989 7.500487 2.157801 3.415392 2.735466 1.095352 3.933703 2.187296 4.160856 3.455233 4.879084 6.307664 0.000000 6.263088 2.569505 5.650087 3.466113 2.165970 4.682959 3.931747 1.093530 3.457821 4.803760 2.192415 3.965422 4.770492 5.026590 0.000000 2.898681 3.417301 3.585686 3.468594 3.900035 2.196656 4.718976 5.306121 5.924775 1.092489 6.169742 2.135921 2.723841 4.903236 5.864699 0.000000 5.232178 5.303622 8.661460 3.449956 3.891887 4.710060 2.168178 3.440535 1.094490 5.912602 2.183653 6.127435 7.497332 2.525431 4.362662 6.869073 0.000000 6.573189 4.550937 7.929305 3.949101 3.415760 5.425121 3.441246 2.167147 2.187891 6.153493 1.094742 5.789902 6.907562 4.362129 2.528411 7.238254 2.515655 0.000000 C10H5NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:9,11,7,8,10,13,12,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:18S1ON1C3C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;s2s4;s1s4;s4;s5;s7;s6;s8s9;s2s10;s3s12;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.9440714 0.6118003 0.3712280 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= 4278 NPrTT= 22023 LenC2= 3942 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -911.175078174290 -911.212720510985 -0.037642336695 -911.240617678330 -0.027897167346 -910.922421171634 0.318196506697 -911.282982266621 -0.360561094987 -911.311288334749 -0.028306068129 -911.314159831338 -0.002871496588 -911.315504538848 -0.001344707510 -911.315532633759 -0.000028094911 -911.315541212440 -0.000008578681 -911.315576317432 -0.000035104992 -911.315574203837 0.000002113595 -911.315576653223 -0.000002449386 -911.315576641806 0.000000011418 -911.315576710748 -0.000000068942 -911.315576739398 -0.000000028650 -911.315576741110 -0.000000001712 -911.315576741220 -0.000000000110 -911.315576741229 -0.000000000009 -911.315576741225 0.000000000004 -911.315576741 20 9.077177329732e+02 -3.655478166043e+03 1.078748045177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451357. 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= 11026 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= 8.42D-15 1.75D-09 XBig12= 1.24D+03 3.00D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.42D-15 1.75D-09 XBig12= 4.12D+02 3.67D+00. 54 vectors produced by pass 2 Test12= 8.42D-15 1.75D-09 XBig12= 3.33D+00 2.50D-01. 54 vectors produced by pass 3 Test12= 8.42D-15 1.75D-09 XBig12= 3.97D-03 1.14D-02. 51 vectors produced by pass 4 Test12= 8.42D-15 1.75D-09 XBig12= 1.46D-06 1.69D-04. 17 vectors produced by pass 5 Test12= 8.42D-15 1.75D-09 XBig12= 1.71D-10 1.89D-06. 2 vectors produced by pass 6 Test12= 8.42D-15 1.75D-09 XBig12= 2.09D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.622 -9.359 185.183 -0.002 0.000 49.375 410.555 -108.789 609.423 -0.010 -0.002 72.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.900S Wed Dec 6 22:01:06 2017 -88.06405 -18.87284 -14.05526 -10.04445 -10.01505 -9.98664 -9.98431 -9.96206 -9.96132 -9.94823 -9.94610 -9.94067 -9.93934 -7.66543 -5.68797 -5.68460 -5.67480 -1.05760 -0.87164 -0.82560 -0.79989 -0.75102 -0.71663 -0.68926 -0.64848 -0.61650 -0.57365 -0.54182 -0.52657 -0.50188 -0.45818 -0.44747 -0.44731 -0.42295 -0.40589 -0.37461 -0.37195 -0.35881 -0.35315 -0.34666 -0.33652 -0.33516 -0.32825 -0.32008 -0.27399 -0.25616 -0.22436 -0.19517 -0.14576 -0.09690 -0.06732 -0.06532 -0.02647 0.03505 0.03986 0.06007 0.07969 0.08639 0.09452 0.10880 0.11510 0.12693 0.14017 0.16326 0.17497 0.18820 0.19904 0.21118 0.22335 0.23236 0.24516 0.24769 0.25317 0.28479 0.28859 0.29984 0.30237 0.31290 0.31870 0.32993 0.33010 0.34004 0.35036 0.35133 0.36936 0.37771 0.37818 0.38603 0.39561 0.41557 0.43469 0.44020 0.44123 0.45222 0.47410 0.49743 0.50164 0.52660 0.57290 0.57347 0.57582 0.59174 0.60290 0.60601 0.60966 0.64033 0.66426 0.70204 0.75945 0.76580 0.77104 0.81434 0.82226 0.86436 0.88540 0.92701 0.92940 0.94497 0.97004 0.99097 1.02491 1.09174 1.11450 1.11807 1.17502 1.21199 1.27743 1.30386 1.32726 1.44193 1.69442 5.10934 5.17575 5.18959 7.44208 22.22345 22.39230 22.47334 22.53598 22.54742 22.59859 22.63406 22.64158 22.69428 22.74054 31.44754 41.47770 191.68731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C C C C C H H H H H 0.048217 -0.246511 0.020107 0.410490 0.155428 -0.412016 -0.354569 -0.340582 -0.237058 -0.260692 -0.205723 0.302195 -0.206751 0.279618 0.271900 0.288725 0.242246 0.244977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.048217 -0.246511 0.020107 0.410490 0.155428 -0.412016 -0.074951 -0.068681 0.005187 0.028033 0.039254 0.302195 -0.206751 0.00000 -1.56288527e+00 -9.46443593e-01 1.14139487e-04 1.94622001e+02 -9.35944424e+00 1.85183139e+02 -1.64693172e-03 -4.01960047e-05 4.93749105e+01 -7.4707 -3.7691 -0.0008 0.0004 0.0013 6.4272 75.2831 105.8630 126.7676 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 75.2646 105.8617 126.7657 160.0629 219.1483 246.3573 374.0898 374.9153 388.5628 425.9849 439.8837 496.2347 509.3380 580.4852 610.5326 620.0206 646.7791 717.9739 748.2787 781.5848 809.2164 884.6234 900.7624 903.2576 975.3831 980.2435 1004.2782 1026.3508 1096.8047 1142.1271 1165.9049 1190.7250 1209.8887 1274.8284 1306.8081 1332.8154 1395.0320 1447.0931 1461.0262 1550.5960 1583.2298 1616.7186 2186.1156 3141.6389 3152.2799 3167.1314 3180.4389 3184.2766 6.1081 7.8803 11.4840 4.6022 9.2948 6.5490 6.8441 10.4553 7.9243 11.5367 3.9770 7.6274 3.6668 7.2665 6.1284 8.2957 4.4324 5.9629 3.6065 1.3439 7.3669 1.4335 8.4986 1.3897 1.3620 7.4307 1.3369 2.0453 2.4186 1.7283 1.4407 2.2517 2.8653 1.8841 2.0876 3.7527 8.5741 2.7628 2.7374 6.9504 7.2517 7.0618 12.6203 1.0875 1.0903 1.0949 1.1000 1.0934 0.0204 0.0520 0.1087 0.0695 0.2630 0.2342 0.5643 0.8659 0.7049 1.2334 0.4534 1.1066 0.5605 1.4426 1.3459 1.8789 1.0925 1.8110 1.1898 0.4837 2.8423 0.6610 4.0627 0.6680 0.7634 4.2068 0.7944 1.2694 1.7143 1.3283 1.1538 1.8810 2.4712 1.8041 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