Gaussian 09 GINC-KIMIK2069 CBGUSER 000290212 EM64L-G09RevD.01 9-Apr-2018 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 191.6169999999999 0 1 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21143.inp" -scrdir="/scratch/" chk=000290212.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 000290212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 3 0 2 2 0 0 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 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 R20 1 2 2 3 3 4 4 5 5 5 6 6 7 9 9 9 10 10 10 12 11 7 8 8 12 11 12 6 7 9 8 11 10 13 14 15 16 17 18 19 1.716 1.765 1.7402 1.3521 1.3605 1.3527 1.3755 1.456 1.3639 1.4826 1.4283 1.4098 1.4709 1.1016 1.1016 1.0987 1.1007 1.1035 1.1035 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 8 11 6 6 7 5 5 8 2 2 5 2 2 3 5 5 5 13 13 14 7 7 7 16 16 17 1 1 4 3 3 4 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 12 12 7 9 9 8 11 11 5 10 10 3 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 6 6 4 19 19 92.0697 115.3305 117.9732 112.4 122.313 125.287 112.4962 132.8888 114.6149 112.5066 117.6474 129.846 124.6721 110.5275 124.8004 111.4017 111.3998 112.515 107.2699 106.9786 106.9777 113.6005 111.3282 111.3279 106.5348 106.5348 107.1344 116.6599 121.1057 122.2344 125.0466 118.2015 116.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 8 8 7 7 12 12 8 8 12 12 11 11 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 8 8 2 2 2 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 11 11 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 5 10 3 6 2 6 4 19 1 6 3 19 8 11 8 11 2 10 2 10 13 14 15 13 14 15 2 3 2 3 1 4 1 4 16 17 18 16 17 18 -0.0025 -179.9906 -179.9962 0.0009 179.991 -0.0057 0.0069 179.9904 -179.9916 0.0017 -0.0051 -179.9889 -0.0028 179.9912 -179.9951 -0.0011 0.0034 179.9896 179.9954 -0.0183 -59.8455 59.8944 -179.9768 120.1632 -120.0969 0.0319 0.0008 179.9979 -179.9943 0.0028 -0.0014 -179.9945 179.9924 -0.0007 -0.0688 120.196 -120.3334 179.9456 -59.7897 59.681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4134 LenP2D= 13934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00997 0.01151 0.01373 0.01518 0.01596 0.01667 0.01777 0.02030 0.02054 0.02104 0.02165 0.02199 0.07318 0.07332 0.07362 0.07447 0.14126 0.16000 0.16000 0.16000 0.16012 0.16013 0.16073 0.17101 0.23459 0.25000 0.25000 0.25000 0.25009 0.25532 0.26777 0.28970 0.30700 0.31459 0.33296 0.33312 0.33489 0.33503 0.33604 0.33679 0.33832 0.34586 0.35689 0.37963 0.39940 0.47333 0.48724 0.50609 0.51300 0.53038 0.53800 RFO step: Lambda=-1.47462045D-05. 1 2 3 0.00213927 0.00000249 0.00000000 0.00000155 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.45648 3.44984 3.40122 2.55664 2.56952 2.53129 2.58875 2.75253 2.62583 2.86059 2.72894 2.69113 2.84876 2.08683 2.08685 2.08330 2.08364 2.08999 2.08997 2.06395 1.56411 2.00374 2.05739 1.95588 2.19228 2.13502 1.98126 2.34451 1.95742 1.98154 2.06248 2.23916 2.14256 1.94199 2.19864 1.94300 1.94301 1.93445 1.86510 1.88777 1.88779 1.95003 1.93827 1.93825 1.87824 1.87824 1.87766 2.01206 2.11043 2.16070 2.18848 2.05405 2.04065 0.00000 -3.14154 -3.14159 -0.00002 3.14157 0.00002 -0.00004 -3.14154 -3.14159 -0.00001 0.00004 3.14154 -0.00004 3.14155 3.14153 -0.00006 0.00002 3.14155 -3.14155 -0.00002 -1.03923 1.03987 -3.14126 2.10233 -2.10175 0.00031 0.00004 -3.14159 -3.14155 0.00001 -0.00003 3.14158 3.14156 -0.00001 -0.00113 2.09616 -2.09838 3.14052 -1.04538 1.04327 0.00116 -0.00077 -0.00062 -0.00055 -0.00034 -0.00118 0.00087 -0.00033 -0.00053 -0.00006 0.00033 -0.00009 -0.00062 -0.00009 -0.00009 -0.00017 -0.00017 -0.00006 -0.00006 -0.00007 0.00013 0.00012 0.00029 0.00003 -0.00047 0.00044 -0.00014 0.00029 -0.00015 0.00013 -0.00055 0.00043 0.00005 -0.00015 0.00010 0.00007 0.00007 0.00023 -0.00009 -0.00015 -0.00015 0.00019 0.00008 0.00008 -0.00015 -0.00015 -0.00007 0.00031 -0.00037 0.00006 -0.00042 0.00014 0.00028 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00358 0.00050 0.00111 -0.00049 0.00040 -0.00186 0.00021 -0.00067 -0.00079 -0.00039 -0.00059 -0.00022 -0.00051 -0.00028 -0.00028 -0.00030 -0.00014 -0.00025 -0.00025 0.00030 0.00002 0.00042 -0.00021 0.00051 0.00043 -0.00094 0.00044 0.00103 -0.00148 -0.00039 -0.00024 0.00063 0.00000 -0.00058 0.00058 -0.00058 -0.00058 -0.00036 0.00022 0.00070 0.00070 -0.00010 -0.00086 -0.00086 0.00055 0.00055 0.00085 -0.00097 -0.00079 0.00176 -0.00107 0.00032 0.00075 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00026 -0.00001 0.00023 -0.00026 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00364 -0.00248 -0.00190 -0.00086 -0.00090 -0.00172 0.00183 -0.00080 -0.00047 0.00042 0.00144 -0.00009 -0.00122 -0.00009 -0.00009 -0.00039 -0.00048 -0.00005 -0.00005 -0.00054 0.00031 0.00051 0.00147 -0.00031 -0.00204 0.00235 -0.00048 0.00081 -0.00032 0.00065 -0.00222 0.00156 -0.00009 -0.00017 0.00026 0.00071 0.00071 0.00172 -0.00093 -0.00121 -0.00120 0.00105 0.00101 0.00102 -0.00124 -0.00124 -0.00080 0.00200 -0.00149 -0.00051 -0.00140 0.00026 0.00114 -0.00007 -0.00004 0.00002 0.00008 0.00001 -0.00005 0.00011 -0.00014 0.00004 0.00004 -0.00010 0.00015 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 0.00000 0.00007 -0.00016 -0.00005 0.00007 -0.00016 -0.00004 -0.00007 -0.00001 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00019 0.00016 0.00002 -0.00015 0.00019 0.00722 -0.00199 -0.00079 -0.00136 -0.00050 -0.00357 0.00204 -0.00147 -0.00126 0.00003 0.00085 -0.00032 -0.00173 -0.00037 -0.00038 -0.00069 -0.00061 -0.00030 -0.00030 -0.00024 0.00032 0.00092 0.00126 0.00021 -0.00161 0.00140 -0.00004 0.00184 -0.00180 0.00027 -0.00246 0.00219 -0.00009 -0.00075 0.00084 0.00013 0.00013 0.00135 -0.00071 -0.00051 -0.00051 0.00095 0.00015 0.00015 -0.00069 -0.00069 0.00005 0.00103 -0.00228 0.00125 -0.00247 0.00057 0.00190 -0.00006 -0.00004 0.00002 0.00007 0.00001 -0.00005 0.00010 -0.00013 0.00004 0.00003 -0.00009 0.00014 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00030 -0.00042 -0.00006 0.00030 -0.00042 -0.00006 -0.00006 -0.00001 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00014 0.00012 0.00002 -0.00011 0.00015 3.46370 3.44785 3.40043 2.55528 2.56902 2.52772 2.59079 2.75106 2.62458 2.86062 2.72979 2.69082 2.84703 2.08646 2.08647 2.08261 2.08303 2.08969 2.08967 2.06371 1.56443 2.00466 2.05865 1.95609 2.19067 2.13642 1.98121 2.34635 1.95562 1.98181 2.06003 2.24135 2.14248 1.94123 2.19948 1.94313 1.94314 1.93580 1.86439 1.88726 1.88728 1.95098 1.93842 1.93840 1.87755 1.87755 1.87770 2.01309 2.10815 2.16195 2.18601 2.05463 2.04255 -0.00006 -3.14158 -3.14157 0.00005 3.14158 -0.00003 0.00006 3.14151 -3.14155 0.00003 -0.00006 -3.14151 -0.00002 3.14156 3.14155 -0.00005 0.00005 3.14157 -3.14152 -0.00001 -1.03893 1.03945 -3.14132 2.10264 -2.10217 0.00025 -0.00002 3.14159 3.14158 0.00001 -0.00001 -3.14158 3.14157 0.00000 -0.00113 2.09601 -2.09826 3.14054 -1.04549 1.04342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001185 0.000290 0.007775 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464383e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 3 4 4 5 5 5 6 6 7 9 9 9 10 10 10 12 11 7 8 8 12 11 12 6 7 9 8 11 10 13 14 15 16 17 18 19 1.8291 1.8256 1.7998 1.3529 1.3597 1.3395 1.3699 1.4566 1.3895 1.5138 1.4441 1.4241 1.5075 1.1043 1.1043 1.1024 1.1026 1.106 1.106 1.0922 -DE/DX = 0.0012|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 8 11 6 6 7 5 5 8 2 2 5 2 2 3 5 5 5 13 13 14 7 7 7 16 16 17 1 1 4 3 3 4 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 12 12 7 9 9 8 11 11 5 10 10 3 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 6 6 4 19 19 89.6168 114.806 117.8796 112.0639 125.6085 122.3276 113.5177 134.3303 112.1521 113.534 118.1715 128.2944 122.7598 111.2676 125.9726 111.3256 111.3263 110.8357 106.8622 108.1613 108.1624 111.7287 111.0547 111.0535 107.6155 107.6151 107.5817 115.2826 120.9186 123.7988 125.3908 117.6886 116.9206 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003 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 8 8 7 7 12 12 8 8 12 12 11 11 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 8 8 2 2 2 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 12 12 11 11 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 5 10 3 6 2 6 4 19 1 6 3 19 8 11 8 11 2 10 2 10 13 14 15 13 14 15 2 3 2 3 1 4 1 4 16 17 18 16 17 0.0002 -179.997 -179.9996 -0.0013 179.999 0.001 -0.0025 180.0028 -179.9996 -0.0004 0.0022 -180.0029 -0.0021 179.9977 179.9967 -0.0035 0.001 179.9978 -179.9978 -0.001 -59.5438 59.5801 -179.9809 120.4549 -120.4213 0.0177 0.0022 180.0004 180.0023 0.0005 -0.0015 -180.0006 179.9983 -0.0008 -0.0645 120.1008 -120.2286 179.9388 -59.8958 -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 0 191.6169999999999 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.329050 0.000000 4.507014 2.744724 0.000000 2.618647 4.462120 2.427450 0.000000 3.311809 2.611199 3.692020 3.825827 0.000000 2.726129 2.609913 2.464261 2.419016 1.456036 0.000000 4.648908 1.764985 3.858923 4.729086 1.363904 2.343887 0.000000 4.002484 1.740216 1.352079 2.730593 2.398255 1.428324 2.522970 0.000000 3.085900 4.056637 5.012567 4.561666 1.482565 2.574073 2.528721 3.798762 0.000000 5.844996 2.772756 5.247417 6.188639 2.568015 3.783473 1.470924 3.944126 3.163834 0.000000 1.715982 3.920578 2.792461 1.352675 2.627108 1.409810 3.725302 2.388541 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 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1.17432 0.81392 0.74990 0.69091 0.93160 0.83231 0.81898 0.17205 -0.01675 0.24052 1.17447 0.81422 0.78298 0.48684 0.93588 0.85620 0.76041 0.17712 0.18683 0.20684 0.50778 0.24268 0.50779 0.24266 0.51406 0.25044 0.50923 0.24671 0.50567 0.24670 0.50567 0.24674 0.50925 0.23649 -4.1961 -1.2065 -0.0002 4.3661 -78.5865 -88.1119 -84.4108 4.3454 0.0011 -0.0013 5.1166 -4.4089 -0.7077 4.3454 0.0011 -0.0013 -25.8262 -3.0705 0.0377 -2.7805 25.4120 0.0192 6.6645 3.5526 0.0136 -0.0051 -1793.5707 -1400.5239 -103.9706 170.8151 0.1058 96.5206 -0.1716 0.1099 -0.1753 -532.6885 -335.7854 -247.0675 -0.0615 0.0149 39.6550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.518499 0.000000 4.610986 2.775812 0.000000 2.689349 4.517657 2.425509 0.000000 3.422608 2.699870 3.722877 3.847289 0.000000 2.837315 2.685221 2.492192 2.438149 1.456577 0.000000 4.785140 1.825576 3.889724 4.760225 1.389532 2.360716 0.000000 4.111894 1.799850 1.352915 2.723002 2.426045 1.444092 2.555040 0.000000 3.262724 4.158415 5.103022 4.672423 1.513760 2.642097 2.543995 3.875536 0.000000 5.988694 2.864235 5.324091 6.252222 2.607596 3.828615 1.507499 4.020673 3.134700 0.000000 1.829088 3.989359 2.784796 1.339503 2.654928 1.424087 3.763313 2.379981 3.339833 5.194906 0.000000 3.978897 3.993135 1.359730 1.369910 4.211096 2.772419 4.759213 2.285354 5.357407 6.257892 2.321006 0.000000 2.968707 4.765178 5.407150 4.675351 2.174123 2.976950 3.275439 4.283785 1.104305 3.894113 3.372545 5.497412 0.000000 2.969198 4.765118 5.407382 4.675771 2.174136 2.977188 3.275264 4.283946 1.104311 3.893784 3.372954 5.497761 1.773831 0.000000 4.341565 4.455121 5.889426 5.718731 2.166565 3.533924 2.652851 4.583864 1.102437 2.658812 4.399634 6.301578 1.787116 1.787133 0.000000 6.912771 2.838524 5.557971 6.853378 3.490430 4.511053 2.172336 4.367181 4.210127 1.102617 5.926611 6.652500 4.948551 4.947825 3.758433 0.000000 6.146462 3.602217 5.924435 6.665959 2.962402 4.262317 2.166491 4.615559 3.150394 1.105973 5.545897 6.778281 3.659608 4.069121 2.502511 1.782422 0.000000 6.145420 3.603086 5.924919 6.665741 2.961684 4.262011 2.166469 4.615894 3.148856 1.105963 5.545413 6.778476 4.067704 3.657812 2.500780 1.782409 1.784736 0.000000 4.790680 4.874499 2.102831 2.103420 5.302599 3.864336 5.804382 3.278327 6.436735 7.291543 3.295509 1.092195 6.539935 6.540288 7.391457 7.621681 7.824583 7.824864 0.000000 1.0342317 0.6424790 0.3982880 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4117 LenP2D= 13816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1275.67970894364 -1275.68640022383 -0.006691280191 -1275.90969485657 -0.223294632741 -1275.90657625248 0.003118604095 -1275.93289276546 -0.026316512980 -1275.93539212867 -0.002499363216 -1275.93543459146 -0.000042462788 -1275.93545417272 -0.000019581258 -1275.93545585688 -0.000001684160 -1275.93553133288 -0.000075476005 -1275.93553145461 -0.000000121724 -1275.93553136283 0.000000091776 -1275.93553156152 -0.000000198685 -1275.93553157590 -0.000000014386 -1275.93553157675 -0.000000000842 -1275.93553157681 -0.000000000065 -1275.93553157681 0.000000000003 -1275.93553157684 -0.000000000031 -1275.93553158 18 1.272227159389e+03 -4.729133210119e+03 1.321591112751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65088504e+00 -4.74667391e-01 -7.29720073e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008563841 -0.046818542 -0.000011779 -0.012313918 0.041149033 0.000012104 0.005154565 0.006589584 0.000012196 0.001139608 0.001741669 0.000006193 0.019871433 -0.009409323 0.000001756 -0.011422138 -0.003473668 0.000003300 -0.000193639 0.001547325 -0.000008013 0.022085331 -0.006977881 -0.000005448 -0.010638092 -0.015189365 -0.000012614 -0.021202129 -0.004527644 0.000009307 0.009637578 0.043853911 0.000015871 -0.001413158 -0.003028611 -0.000031387 0.000692801 -0.001626034 -0.000446093 0.000702241 -0.001633290 0.000453918 -0.003814247 0.001621374 -0.000001329 0.001556001 0.002139711 0.000003948 -0.001070556 -0.001645646 -0.001182103 -0.001068338 -0.001645232 0.001170412 -0.006267184 -0.002667373 0.000009758 0.046818542 0.012051210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1275.94708005163 -1275.94716518127 -0.000085129639 -1275.94713886107 0.000026320199 -1275.94718722126 -0.000048360192 -1275.94718872566 -0.000001504400 -1275.94718885185 -0.000000126191 -1275.94718887851 -0.000000026655 -1275.94718888052 -0.000000002014 -1275.94718888090 -0.000000000378 -1275.94718888093 -0.000000000028 -1275.94718888095 -0.000000000022 -1275.94718888 11 1.271627174469e+03 -4.696579650235e+03 1.305705596311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 -100.714872 -88.135294 -14.032172 -14.029801 -10.020507 -9.994364 -9.984586 -9.964687 -9.960459 -9.944543 -9.924597 -9.910152 -9.193936 -7.736902 -7.019601 -7.006491 -7.005260 -5.758812 -5.754413 -5.748034 -0.940043 -0.857381 -0.826054 -0.777383 -0.726447 -0.721123 -0.671965 -0.638879 -0.593014 -0.580093 -0.508720 -0.500788 -0.467783 -0.437487 -0.423199 -0.403264 -0.400300 -0.383786 -0.379148 -0.378735 -0.364131 -0.353241 -0.342992 -0.324257 -0.318538 -0.278368 -0.274712 -0.267916 -0.253051 -0.226548 -0.218167 -0.095015 -0.081443 -0.043047 -0.024704 -0.011156 0.036015 0.063149 0.075113 0.105815 0.113134 0.123645 0.135872 0.140813 0.148355 0.166531 0.177943 0.180529 0.183691 0.203154 0.214810 0.224235 0.231614 0.243836 0.257380 0.263617 0.271751 0.282956 0.309632 0.312034 0.327268 0.331749 0.341294 0.358697 0.366545 0.373751 0.383156 0.400098 0.403882 0.427410 0.439092 0.461933 0.485152 0.486606 0.498655 0.517120 0.539895 0.552253 0.560309 0.573654 0.604014 0.622274 0.627300 0.656662 0.663790 0.692267 0.703543 0.746514 0.755310 0.771402 0.822133 0.853973 0.885972 0.908219 0.918701 0.948897 0.972973 1.016317 1.042106 1.056575 1.102263 1.102312 1.108464 1.132718 1.173831 1.178315 1.234388 1.319840 1.413539 1.429484 5.075517 5.100325 5.229528 5.871267 5.902612 5.941513 7.466194 8.845916 22.302560 22.451334 22.513773 22.561707 22.597958 22.613690 22.650825 22.735324 31.492753 31.503958 191.738811 217.751740 137.016761 121.095736 22.045518 22.045154 15.955877 15.953111 15.955782 15.955468 15.953101 15.955204 15.956074 15.955809 21.398048 18.391997 20.479006 20.496818 20.497916 17.453866 17.459713 17.470632 1.824500 2.107150 1.756325 2.658942 1.827875 1.891859 1.655476 1.640150 1.746694 2.082029 1.548115 1.574238 1.461434 1.603112 1.035663 1.545948 1.023293 1.743981 1.340278 0.991648 1.551865 1.364496 1.486129 1.824627 1.388957 2.405216 2.059532 1.993875 1.659176 2.005040 1.524373 1.744559 1.874512 2.451787 1.699430 2.452637 2.499926 1.988813 1.270795 1.190632 1.048908 1.046299 1.672559 1.501962 1.067674 1.563949 1.369808 1.065843 1.204343 1.690016 1.584211 1.226047 1.314864 1.345941 1.496593 1.210600 1.354021 1.381792 1.727777 1.363885 2.502282 1.462998 2.003540 2.035867 2.262891 2.532002 1.402931 2.190740 2.544244 2.884929 1.593326 2.325791 2.623938 1.576856 2.906186 2.541319 2.672766 3.298959 2.210505 2.495551 2.412720 2.493308 2.706920 2.344571 2.565467 2.716148 2.669743 2.224294 2.515115 2.652838 2.902290 2.370504 3.056207 3.065590 2.468726 2.706080 2.904108 2.513819 2.944076 3.100884 2.900919 2.644792 2.876758 3.239699 3.365406 2.790851 2.663954 2.653408 4.155417 4.034236 13.838274 13.887492 13.865668 16.517087 16.573026 16.514726 29.830994 34.881095 57.411502 57.397190 57.411637 57.407434 57.397225 57.388752 57.394894 57.389758 80.070258 80.068596 495.344831 561.979399 1.271627174469D+03 PT421.500S Mon Apr 9 15:18:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S N N C C C C C C C C H H H H H H H 0.063352 0.361878 0.052954 0.054673 0.459650 0.395299 -0.286216 -0.446580 -0.817453 -0.776114 -0.407775 -0.381782 0.249538 0.249548 0.235495 0.244059 0.247626 0.247585 0.254262 0.00000 -9.99436 -9.98459 -9.96469 -9.96046 -9.94454 -9.92460 -9.91015 -9.19394 -7.73690 -7.01960 -7.00649 -7.00526 -5.75881 -5.75441 -5.74803 -0.94004 -0.85738 -0.82605 -0.77738 -0.72645 -0.72112 -0.67197 -0.63888 -0.59301 -0.58009 -0.50872 -0.50079 -0.46778 -0.43749 -0.42320 -0.40326 -0.40030 -0.38379 -0.37915 -0.37874 -0.36413 -0.35324 -0.34299 -0.32426 -0.31854 -0.27837 -0.27471 -0.26792 -0.25305 -0.22655 -0.21817 -0.09501 -0.08144 -0.04305 -0.02470 -0.01116 0.03602 0.06315 0.07511 0.10582 0.11313 0.12364 0.13587 0.14081 0.14835 0.16653 0.17794 0.18053 0.18369 0.20315 0.21481 0.22424 0.23161 0.24384 0.25738 0.26362 0.27175 0.28296 0.30963 0.31203 0.32727 0.33175 0.34129 0.35870 0.36655 0.37375 0.38316 0.40010 0.40388 0.42741 0.43909 0.46193 0.48515 0.48661 0.49865 0.51712 0.53990 0.55225 0.56031 0.57365 0.60401 0.62227 0.62730 0.65666 0.66379 0.69227 0.70354 0.74651 0.75531 0.77140 0.82213 0.85397 0.88597 0.90822 0.91870 0.94890 0.97297 1.01632 1.04211 1.05657 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1.22727 0.97885 1.00596 1.09807 0.84782 1.79084 1.79683 1.80717 0.21154 0.21037 0.20937 0.60742 0.68889 0.81210 0.31652 0.48186 0.85337 1.15976 0.83030 0.89005 0.74647 0.92068 1.16213 0.84406 -0.14428 0.26057 0.27646 1.15973 0.83034 0.88856 0.71836 1.10734 0.97682 0.85456 0.15677 -0.05281 0.28690 1.17434 0.81396 0.74895 0.36963 0.87977 0.90627 0.81014 -0.09595 -0.23136 0.18552 1.17432 0.81391 0.75413 0.36902 0.91950 0.88591 0.81390 -0.18074 -0.21739 0.21855 1.17449 0.81390 0.74209 0.68112 0.91640 0.82091 0.80219 0.01959 0.00886 0.29698 1.17436 0.81393 0.74864 0.65759 0.87171 0.89355 0.80990 0.01199 0.19023 0.25982 1.17417 0.81431 0.72193 0.73108 0.93423 0.86688 0.93643 0.23116 0.15615 0.23536 1.17417 0.81434 0.72313 0.71946 0.85755 0.94396 0.93558 0.14365 0.24492 0.20697 1.17443 0.81394 0.74343 0.74415 0.91958 0.79560 0.80660 0.16398 -0.00392 0.23446 1.17445 0.81422 0.78397 0.47883 0.93987 0.85721 0.76465 0.18022 0.18427 0.20468 0.50634 0.24307 0.50634 0.24308 0.51268 0.25220 0.50858 0.25195 0.50466 0.24847 0.50466 0.24849 0.51331 0.22732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S N N C C C C C C C C H H H H H H H -0.010060 0.314667 0.053800 0.073410 0.438739 0.448893 -0.276538 -0.431716 -0.801697 -0.763720 -0.392253 -0.382366 0.250581 0.250575 0.235125 0.239466 0.246878 0.246846 0.259369 0.00000 -1.67692571e+00 -2.86557900e-01 -2.76574179e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2623 -0.7284 0.0000 4.3241 -77.9452 -88.9068 -84.9261 5.3811 0.0017 -0.0009 5.9809 -4.9807 -1.0001 5.3811 0.0017 -0.0009 -32.2402 -0.1154 0.0379 -6.9389 25.7714 0.0202 4.8839 3.2660 0.0153 -0.0053 -1846.9095 -1467.4198 -105.0394 184.9256 0.1082 109.5969 -0.1600 0.1057 -0.1639 -553.1679 -346.5375 -258.9785 -0.0536 0.0158 44.1073 0 -1275.9471889 5.872E-9 5.664E-4 4.4466168,-3.7030607,-0.7435561,4.0006875,0.0012541,-0.0006457 C01 [X(C8H7Cl1N2S1)] -1.6769257 -0.2865579 -0.0000028 @ -0.000101079 -0.001167218 -0.000000037 0.000048816 -0.000988664 -0.000002098 -0.000315598 -0.000720647 -0.000002485 -0.001486903 -0.001281111 -0.000002392 -0.000444469 0.000815651 0.000000186 -0.000389108 -0.001081075 -0.000001109 0.000252699 -0.000153018 0.000000687 0.000059200 0.000993029 0.000002374 0.000238528 0.000226074 0.000000834 0.000817571 0.000479505 -0.000000128 0.001303804 0.001903183 -0.000000120 0.000304366 0.001258682 0.000007765 -0.000081953 -0.000032637 0.000091785 -0.000081427 -0.000032098 -0.000093184 0.000189845 -0.000175724 0.000000419 -0.000078978 -0.000224490 -0.000000415 -0.000069391 0.000075714 0.000059992 -0.000069773 0.000075572 -0.000059200 -0.000096151 0.000029271 -0.000002876 191.6169999999999 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290212 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.6169999999999 0 1 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000290212-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 3 0 2 2 0 0 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 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| 0.001926 0.000573 0.011368 0.003964 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.125998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.2997130109 150 340 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.518498 0.000000 4.610986 2.775812 0.000000 2.689349 4.517656 2.425508 0.000000 3.422608 2.699870 3.722877 3.847289 0.000000 2.837316 2.685220 2.492193 2.438149 1.456577 0.000000 4.785140 1.825576 3.889724 4.760225 1.389531 2.360715 0.000000 4.111893 1.799850 1.352916 2.723001 2.426045 1.444091 2.555040 0.000000 3.262725 4.158415 5.103023 4.672423 1.513760 2.642097 2.543995 3.875537 0.000000 5.988695 2.864235 5.324091 6.252222 2.607596 3.828615 1.507500 4.020673 3.134700 0.000000 1.829088 3.989359 2.784796 1.339502 2.654928 1.424088 3.763313 2.379981 3.339834 5.194907 0.000000 3.978897 3.993134 1.359729 1.369909 4.211096 2.772419 4.759212 2.285353 5.357407 6.257891 2.321006 0.000000 2.968708 4.765178 5.407150 4.675351 2.174122 2.976951 3.275439 4.283784 1.104305 3.894114 3.372546 5.497411 0.000000 2.969198 4.765118 5.407382 4.675770 2.174136 2.977187 3.275264 4.283946 1.104311 3.893785 3.372954 5.497760 1.773831 0.000000 4.341565 4.455121 5.889427 5.718731 2.166565 3.533924 2.652851 4.583864 1.102437 2.658812 4.399634 6.301578 1.787116 1.787134 0.000000 6.912771 2.838524 5.557971 6.853378 3.490430 4.511053 2.172337 4.367181 4.210127 1.102616 5.926612 6.652499 4.948551 4.947824 3.758433 0.000000 6.146463 3.602217 5.924436 6.665959 2.962402 4.262317 2.166492 4.615559 3.150395 1.105973 5.545898 6.778281 3.659609 4.069122 2.502511 1.782422 0.000000 6.145420 3.603086 5.924919 6.665741 2.961684 4.262011 2.166469 4.615894 3.148856 1.105963 5.545413 6.778475 4.067704 3.657813 2.500781 1.782409 1.784737 0.000000 4.790679 4.874499 2.102831 2.103420 5.302599 3.864337 5.804381 3.278327 6.436735 7.291543 3.295509 1.092196 6.539935 6.540288 7.391457 7.621681 7.824583 7.824864 0.000000 C8H7ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:9,10,12,5,7,6,11,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ClSN2N2C3C3C3C3CCC3C3HHHHHHH/rB:;;;;s5;s2s5;s2s3s6;s5;s7;s1s4s6;s3s4;s9;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.0342317 0.6424790 0.3982881 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= 4465 NPrTT= 22007 LenC2= 4117 LenP2D= 13816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1275.71060989904 -1275.69061057212 0.019999326919 -1275.91491401439 -0.224303442269 -1275.90620441051 0.008709603877 -1275.94019811797 -0.033993707456 -1275.94697905359 -0.006780935618 -1275.94706175104 -0.000082697452 -1275.94709164483 -0.000029893788 -1275.94709356106 -0.000001916235 -1275.94721347771 -0.000119916650 -1275.94721350403 -0.000000026318 -1275.94721348323 0.000000020804 -1275.94721374924 -0.000000266010 -1275.94721376673 -0.000000017497 -1275.94721376777 -0.000000001037 -1275.94721376786 -0.000000000088 -1275.94721376784 0.000000000023 -1275.94721376785 -0.000000000010 -1275.94721377 18 1.271627353753e+03 -4.696580100875e+03 1.305705820343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 4.98D+02 1.51D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 1.70D+02 2.09D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.83D+00 1.76D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 2.53D-03 7.57D-03. 47 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 6.85D-07 1.32D-04. 14 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 1.08D-10 1.47D-06. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 2.21D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.111 -5.782 147.560 -0.001 0.000 56.358 379.353 3.132 313.456 -0.002 -0.002 87.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.200S Mon Apr 9 15:21:31 2018 -100.71486 -88.13529 -14.03217 -14.02980 -10.02050 -9.99436 -9.98458 -9.96468 -9.96046 -9.94454 -9.92460 -9.91015 -9.19392 -7.73689 -7.01959 -7.00648 -7.00525 -5.75880 -5.75441 -5.74802 -0.94004 -0.85738 -0.82606 -0.77738 -0.72645 -0.72112 -0.67196 -0.63888 -0.59301 -0.58009 -0.50872 -0.50079 -0.46778 -0.43749 -0.42320 -0.40326 -0.40030 -0.38379 -0.37914 -0.37873 -0.36413 -0.35324 -0.34299 -0.32425 -0.31853 -0.27838 -0.27471 -0.26792 -0.25305 -0.22655 -0.21817 -0.09502 -0.08144 -0.04304 -0.02470 -0.01115 0.03601 0.06314 0.07512 0.10581 0.11315 0.12366 0.13587 0.14082 0.14836 0.16654 0.17798 0.18053 0.18371 0.20315 0.21482 0.22424 0.23160 0.24382 0.25738 0.26360 0.27176 0.28293 0.30967 0.31214 0.32727 0.33185 0.34130 0.35873 0.36654 0.37375 0.38311 0.40013 0.40387 0.42741 0.43912 0.46192 0.48516 0.48663 0.49865 0.51710 0.53988 0.55225 0.56029 0.57363 0.60402 0.62225 0.62732 0.65669 0.66380 0.69221 0.70354 0.74649 0.75530 0.77146 0.82214 0.85397 0.88598 0.90821 0.91871 0.94894 0.97302 1.01632 1.04213 1.05660 1.10227 1.10232 1.10851 1.13275 1.17384 1.17830 1.23441 1.31983 1.41355 1.42943 5.07551 5.10031 5.22953 5.87129 5.90260 5.94151 7.46618 8.84596 22.30256 22.45133 22.51377 22.56171 22.59796 22.61369 22.65082 22.73532 31.49275 31.50396 191.73882 217.75176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S N N C C C C C C C C H H H H H H H -0.009986 0.314481 0.053773 0.073391 0.438733 0.448872 -0.276484 -0.431451 -0.801660 -0.763657 -0.392458 -0.382299 0.250538 0.250532 0.235140 0.239471 0.246863 0.246831 0.259371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S N N C C C C C C C C -0.009986 0.314481 0.053773 0.073391 0.438733 0.448872 -0.276484 -0.431451 -0.065450 -0.030493 -0.392458 -0.122927 0.00000 -1.41686593e+00 9.41259963e-01 5.76972145e-05 1.71111190e+02 -5.78206820e+00 1.47560227e+02 -1.49008459e-03 -2.24907777e-04 5.63575246e+01 -5.9363 0.0015 0.0017 0.0028 10.1750 11.6602 57.9594 71.5166 120.9462 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 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|A|A|A 57.8374 71.5105 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