Gaussian 09 GINC-KIMIK2072 CBGUSER 000182638 EM64L-G09RevD.01 16-Oct-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 241.0766999999999 0 1 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15060.inp" -scrdir="/scratch/" chk=000182638.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 000182638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 2 2 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 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 3 3 4 4 5 6 6 6 7 7 7 9 10 10 11 11 12 12 9 13 8 14 5 8 14 14 18 19 8 9 10 11 12 15 13 16 13 17 1.7156 1.7212 1.7922 1.7855 1.3428 1.3192 1.3521 1.374 1.0104 1.017 1.452 1.4064 1.4073 1.3975 1.3954 1.0929 1.3962 1.0921 1.3988 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 4 14 14 18 8 8 9 3 3 4 1 1 7 7 7 12 9 9 13 10 10 13 2 2 11 3 3 5 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 8 14 18 19 19 9 10 10 4 7 7 7 11 11 12 15 15 13 16 16 13 17 17 11 12 12 5 6 6 87.1102 115.689 114.0046 118.3587 116.8376 114.262 121.2601 119.7962 118.9432 111.7124 119.3232 128.9511 119.9044 118.6181 121.4774 120.4873 119.5348 119.9764 117.9874 120.8813 121.1306 118.9856 120.5309 120.4828 118.8543 119.0295 122.1162 111.4726 121.853 126.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 14 14 8 8 8 5 5 4 4 18 18 19 19 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 15 15 9 9 16 16 10 10 17 17 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 5 8 8 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 7 5 6 14 3 7 3 6 3 5 3 5 3 4 3 4 1 11 1 11 12 15 12 15 13 16 13 16 13 17 13 17 2 12 2 12 2 11 2 11 -0.6713 -179.462 0.0728 174.3328 -1.1223 1.1526 179.7969 0.5392 -173.4029 31.5119 -155.1275 174.3011 -12.3383 -97.121 84.3237 83.1495 -95.4058 -0.2916 179.6825 179.4402 -0.5857 -179.6737 0.7671 0.5906 -178.9687 -179.812 -0.1118 0.2136 179.9138 -0.231 -179.9256 179.3262 -0.3683 -179.8927 0.1625 0.4079 -179.5369 179.9018 -0.1535 -0.4035 179.5412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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= 5671 NPrTT= 27801 LenC2= 4880 LenP2D= 15777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.04D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00453 0.01174 0.01760 0.01867 0.02020 0.02050 0.02108 0.02123 0.02127 0.02132 0.02150 0.02227 0.02260 0.03115 0.04407 0.14369 0.15649 0.15943 0.15977 0.16020 0.19970 0.22376 0.23503 0.24718 0.24898 0.25047 0.25305 0.26061 0.26641 0.27150 0.31077 0.33546 0.34490 0.34560 0.34709 0.38094 0.38777 0.40011 0.41254 0.43888 0.44599 0.45042 0.45718 0.46660 0.48068 0.48664 0.51049 0.56613 0.59564 0.70292 RFO step: Lambda=-5.41592525D-07. 1 2 0.00058089 0.00000048 0.00000331 0.00000329 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 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 D41 3.45469 3.43427 3.52161 3.45812 2.62361 2.52573 2.54542 2.58853 1.91811 1.92486 2.77525 2.68535 2.70915 2.66459 2.65031 2.06639 2.65407 2.06410 2.66548 2.06562 1.47365 2.02266 1.95878 2.13672 2.05543 2.09104 2.22456 2.03397 2.02466 1.96079 2.20060 2.12179 2.13106 2.00814 2.14399 2.13863 2.04075 2.10381 2.06836 2.10035 2.11447 2.07196 2.10458 2.10664 2.07582 2.08860 2.11877 2.00890 2.13244 2.14184 0.00036 -3.13969 -0.00003 -3.14120 0.00060 -0.00062 3.13951 -0.00029 3.14088 -0.00357 3.13848 3.13698 -0.00416 -0.00479 3.13847 3.13802 -0.00190 0.00138 -3.13993 -3.14143 0.00045 3.14046 -0.00084 -0.00006 -3.14136 3.14155 0.00001 -0.00031 3.14133 -0.00046 3.14101 3.14083 -0.00089 3.14071 -0.00024 -0.00093 3.14130 -3.14033 0.00061 0.00138 -3.14086 -0.00021 -0.00013 0.00008 -0.00002 -0.00017 -0.00018 0.00012 -0.00010 0.00001 0.00000 0.00010 0.00001 -0.00007 -0.00003 0.00009 -0.00003 0.00004 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00007 0.00005 -0.00019 0.00015 0.00004 0.00006 -0.00010 -0.00001 0.00004 -0.00003 0.00010 -0.00006 -0.00004 0.00000 0.00004 -0.00003 0.00004 0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00005 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00014 -0.00010 0.00000 0.00002 -0.00009 0.00002 -0.00001 -0.00013 -0.00004 -0.00004 0.00015 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00015 -0.00005 -0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00014 -0.00009 0.00023 0.00005 0.00004 -0.00009 0.00002 0.00003 -0.00005 0.00011 -0.00006 -0.00005 0.00000 0.00005 -0.00005 0.00005 0.00002 -0.00007 -0.00002 0.00008 -0.00006 0.00000 -0.00048 0.00010 0.00029 0.00018 -0.00010 0.00036 -0.00018 -0.00037 -0.00182 -0.00162 0.00002 0.00022 -0.00031 -0.00083 -0.00002 -0.00054 -0.00011 -0.00017 -0.00039 -0.00045 0.00008 -0.00019 0.00033 0.00007 0.00023 0.00013 0.00029 0.00018 -0.00004 -0.00029 0.00023 -0.00002 0.00005 0.00003 0.00015 0.00013 -0.00016 -0.00014 0.00008 0.00010 -0.00033 -0.00017 0.00041 -0.00001 -0.00037 -0.00034 0.00023 -0.00019 0.00000 0.00002 0.00017 0.00008 -0.00021 -0.00009 0.00018 -0.00004 0.00006 0.00002 -0.00007 -0.00001 -0.00024 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00004 -0.00029 0.00025 0.00015 -0.00044 0.00029 0.00024 0.00009 -0.00034 -0.00004 0.00029 -0.00025 0.00025 -0.00017 -0.00008 -0.00006 0.00024 -0.00018 0.00011 -0.00004 -0.00006 0.00005 0.00010 -0.00015 -0.00016 0.00008 -0.00045 -0.00017 -0.00108 0.00073 0.00050 0.00094 0.00066 0.00048 0.00077 0.00179 0.00208 0.00087 0.00113 -0.00026 0.00000 -0.00056 -0.00089 0.00057 0.00024 0.00046 0.00067 -0.00054 -0.00033 -0.00013 -0.00009 0.00017 0.00022 0.00042 0.00030 0.00020 0.00008 0.00026 -0.00032 0.00021 -0.00036 -0.00055 0.00003 -0.00043 0.00015 -0.00047 -0.00027 0.00041 0.00001 -0.00047 -0.00032 0.00022 -0.00032 -0.00004 -0.00002 0.00031 0.00011 -0.00026 -0.00010 0.00023 -0.00006 0.00006 0.00003 -0.00009 0.00000 -0.00019 0.00016 -0.00002 0.00002 -0.00007 0.00005 0.00005 -0.00032 0.00028 0.00001 -0.00053 0.00052 0.00029 0.00014 -0.00043 -0.00002 0.00033 -0.00030 0.00036 -0.00023 -0.00013 -0.00006 0.00029 -0.00023 0.00016 -0.00003 -0.00013 0.00003 0.00018 -0.00021 -0.00016 -0.00040 -0.00035 0.00012 -0.00090 0.00063 0.00086 0.00076 0.00029 -0.00135 -0.00085 0.00181 0.00231 0.00057 0.00030 -0.00028 -0.00054 -0.00067 -0.00106 0.00017 -0.00021 0.00054 0.00048 -0.00021 -0.00026 0.00010 0.00004 0.00046 0.00040 0.00037 0.00001 0.00043 0.00006 0.00030 -0.00029 0.00036 -0.00023 -0.00071 -0.00011 -0.00034 0.00025 3.45422 3.43400 3.52202 3.45813 2.62314 2.52541 2.54564 2.58822 1.91807 1.92484 2.77556 2.68546 2.70889 2.66449 2.65054 2.06632 2.65414 2.06413 2.66539 2.06562 1.47346 2.02282 1.95876 2.13674 2.05535 2.09109 2.22461 2.03365 2.02493 1.96081 2.20007 2.12231 2.13134 2.00828 2.14356 2.13860 2.04108 2.10350 2.06873 2.10011 2.11434 2.07190 2.10487 2.10641 2.07597 2.08857 2.11864 2.00894 2.13262 2.14163 0.00020 -3.14009 -0.00038 -3.14108 -0.00030 0.00000 3.14036 0.00047 3.14116 -0.00492 3.13763 3.13878 -0.00185 -0.00422 3.13878 3.13774 -0.00244 0.00071 -3.14098 -3.14126 0.00024 3.14099 -0.00036 -0.00027 3.14157 -3.14153 0.00005 0.00015 -3.14145 -0.00009 3.14102 3.14125 -0.00083 3.14101 -0.00053 -0.00057 3.14107 -3.14104 0.00050 0.00104 -3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000058 0.002664 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.774543e-07 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 3 3 4 4 5 6 6 6 7 7 7 9 10 10 11 11 12 12 9 13 8 14 5 8 14 14 18 19 8 9 10 11 12 15 13 16 13 17 1.8281 1.8173 1.8636 1.83 1.3884 1.3366 1.347 1.3698 1.015 1.0186 1.4686 1.421 1.4336 1.41 1.4025 1.0935 1.4045 1.0923 1.4105 1.0931 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 8 5 4 14 14 18 8 8 9 3 3 4 1 1 7 7 7 12 9 9 13 10 10 13 2 2 11 3 3 5 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 8 14 18 19 19 9 10 10 4 7 7 7 11 11 12 15 15 13 16 16 13 17 17 11 12 12 5 6 6 84.4337 115.8897 112.2297 122.4251 117.7672 119.8077 127.4579 116.5377 116.0043 112.3451 126.0852 121.5696 122.1005 115.0581 122.8414 122.5344 116.9263 120.5393 118.5085 120.341 121.1504 118.7147 120.5837 120.7016 118.9356 119.6678 121.3966 115.1018 122.1798 122.7184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 D33 D34 D35 D36 D37 D38 D39 D40 14 14 8 8 8 5 5 4 4 18 18 19 19 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 15 15 9 9 16 16 10 10 17 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 5 8 8 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 7 5 6 14 3 7 3 6 3 5 3 5 3 4 3 4 1 11 1 11 12 15 12 15 13 16 13 16 13 17 13 17 2 12 2 12 2 11 2 0.0207 -179.8911 -0.002 -179.9775 0.0344 -0.0358 179.8805 -0.0165 179.9589 -0.2047 179.8216 179.7354 -0.2383 -0.2744 179.8213 179.7955 -0.1088 0.0788 -179.9045 -179.9908 0.0259 179.9349 -0.0482 -0.0034 180.0135 -180.0022 0.0008 -0.0178 -180.0148 -0.0262 179.9668 179.9562 -0.0508 179.9494 -0.0139 -0.0536 179.9832 -179.9279 0.0352 0.0791 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0766999999999 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.363097 0.000000 3.976605 7.008904 0.000000 3.546094 6.870388 2.588747 0.000000 4.432433 8.130527 2.604506 1.342754 0.000000 5.925833 9.653471 2.768633 3.575879 2.433238 0.000000 2.706891 4.508480 2.805239 2.501443 3.659428 5.215591 0.000000 3.025279 5.960470 1.792200 1.319209 2.253671 3.818546 1.452050 0.000000 1.715606 3.978155 3.703218 3.364716 4.521805 6.105421 1.406431 2.491183 0.000000 4.006424 3.987280 3.557121 3.415351 4.532707 5.965487 1.407311 2.473834 2.423694 0.000000 2.681992 2.689083 4.920636 4.660019 5.872850 7.446163 2.446162 3.777578 1.397512 2.817523 0.000000 4.511650 2.693671 4.802793 4.689149 5.874585 7.324959 2.433178 3.756564 2.796076 1.395417 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0.03341 0.00795 0.07028 0.09205 -0.02890 0.01372 -0.01060 0.04745 0.06922 -0.05096 0.02210 0.00321 0.07153 0.01119 -0.01861 -0.04336 0.02520 -0.04984 -0.00297 -0.01102 -0.00131 0.03197 -0.07904 0.04620 -0.03629 0.00905 -0.04834 -0.01634 0.04837 -0.01275 0.02573 -0.07913 0.02628 -0.03198 -0.06799 0.13855 -0.03836 -0.00849 0.00259 0.00613 -0.02776 -0.02675 0.06535 0.03990 -0.02306 -0.05660 -0.03484 -0.00275 0.00395 0.02296 -0.04193 0.15240 -0.05968 0.06310 -0.02443 -0.05932 0.16352 0.00262 0.06647 0.18762 -0.00185 0.01855 -0.26944 0.68358 -0.28726 -0.05834 0.78764 0.43581 0.28528 -0.12898 -0.06671 -0.06456 0.02497 -0.12103 -0.29037 -0.24287 -0.62366 0.07846 0.21677 -0.00584 0.01090 -0.01777 -0.00021 0.00032 -0.00095 -0.00052 0.00093 -0.00200 0.02405 0.00193 -0.00076 0.00268 -0.00994 -0.00255 0.00008 -0.00126 -0.00126 0.00179 0.00041 -0.00932 -0.01300 0.00070 0.00468 0.00048 -0.00018 0.00001 0.00000 0.00007 0.00015 0.00029 0.00020 -0.00012 0.00050 0.00024 0.00007 0.00067 0.00026 0.00036 0.00023 0.00025 0.00002 0.00096 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00021 0.00082 -0.00009 0.00015 0.00585 0.00946 -0.00423 0.00099 0.00462 -0.00718 -0.01397 -0.00198 -0.00269 0.00002 -0.00561 0.04601 0.06345 -0.06757 -0.05228 0.02628 -0.05123 -0.05457 -0.02496 0.02285 -0.00680 0.03865 -0.01998 0.02315 -0.00176 0.00653 0.00728 0.00721 0.00134 0.00172 0.01305 -0.01329 -0.00565 -0.00088 0.02997 0.07629 0.06592 -0.00107 -0.03625 0.15029 -0.05265 -0.05967 -0.91418 0.29078 0.20972 0.60189 1.46135 -0.49854 0.34854 0.05955 0.30507 0.27567 0.10855 0.29104 -0.42319 0.35807 -0.48663 -0.47474 -0.53153 0.06263 0.05887 -0.13850 -0.12975 -0.04425 -0.16259 -0.31289 0.31260 0.08195 0.21454 -0.25762 -0.07093 0.50120 0.01988 0.10529 -0.33700 0.14633 -0.24311 -0.23297 0.47550 -0.32716 0.18502 -0.00290 -0.15297 -0.11662 -0.28621 0.10634 0.38239 0.18375 -0.43456 -0.47955 0.12251 0.17467 0.27912 -0.22187 0.51612 -0.33329 -0.67455 -1.29575 0.03910 -0.34366 0.06501 -0.36571 -0.48903 0.12932 -0.33817 0.25523 -1.43781 0.23534 0.11139 -0.88823 -0.56722 -0.37655 0.03047 0.00096 0.12708 0.08254 -0.04468 0.06859 0.11856 0.74449 -0.14724 -0.43164 -0.01275 0.01117 -0.07775 -0.00140 -0.00358 0.00810 -0.00144 0.00191 0.01866 -0.07155 -0.01169 0.01033 -0.03409 0.00909 0.01146 -0.00001 0.00980 0.00835 -0.01629 -0.00625 -0.02764 0.00796 0.01288 -0.01415 -0.00274 0.00206 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 0.97458 1.00938 1.09232 0.92107 1.79957 1.78710 1.80215 0.22692 0.22794 0.22724 0.89035 0.73176 0.91703 0.84802 0.59640 0.94160 0.74382 1.22404 0.97438 1.00991 1.08898 0.92445 1.78303 1.80375 1.80214 0.22823 0.22675 0.22754 0.68035 0.94172 0.91396 0.51373 0.94793 0.95617 0.74106 1.22731 0.97809 1.00704 1.09165 0.84607 1.79193 1.80582 1.79863 0.21124 0.20947 0.20984 0.62336 0.79630 0.71407 0.32358 0.83324 0.54209 1.15990 0.83014 0.90558 0.74772 0.87833 0.87972 1.12459 -0.02306 0.24523 0.23211 1.15985 0.83025 0.89782 0.73768 0.94120 0.94381 1.00814 0.09134 0.29612 0.16306 1.15911 0.83129 0.82807 0.73067 0.94700 1.20187 0.99525 0.16091 0.51939 0.16362 1.17424 0.81388 0.75337 0.34378 0.89731 0.91591 0.83037 -0.20086 -0.30799 0.19429 1.17440 0.81375 0.76141 0.62082 0.93422 0.86139 0.80023 -0.09035 0.34711 0.14724 1.17437 0.81378 0.74936 0.69072 0.93075 0.83737 0.82886 0.07984 -0.01629 0.25316 1.17440 0.81397 0.75801 0.54165 0.92862 0.93680 0.74900 0.05484 0.14343 0.22711 1.17432 0.81402 0.74985 0.49766 0.90887 0.93641 0.79512 0.01591 0.09740 0.21083 1.17434 0.81409 0.75288 0.49727 0.92367 0.92951 0.78244 0.02214 0.09452 0.22362 1.17439 0.81398 0.75784 0.60189 0.80113 0.96706 0.82735 -0.06431 0.00322 0.24745 1.17452 0.81416 0.78836 0.39302 0.86665 0.82425 0.85442 0.07260 0.24068 0.14456 0.51328 0.22385 0.50801 0.21083 0.51219 0.22491 0.49646 0.18164 0.48895 0.17787 1.9528 0.7939 3.6613 4.2247 -81.2853 -97.6438 -106.5501 -2.2034 13.1784 -1.4175 13.8745 -2.4841 -11.3904 -2.2034 13.1784 -1.4175 226.9875 41.1890 -20.5198 -1.3793 -6.2161 39.7543 23.4058 9.3172 -14.5336 -3.8513 -4050.1697 -813.6584 -375.8068 -57.4190 166.8588 -38.6323 -30.9676 -6.6636 -27.5832 -955.4507 -855.6940 -213.5443 -29.1005 -29.6014 -4.1195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0766999999999 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.500840 0.000000 3.094742 7.470125 0.000000 4.644389 6.853980 2.674530 0.000000 5.386953 8.218637 2.693408 1.388355 0.000000 5.889208 9.959015 2.809813 3.573194 2.384375 0.000000 2.849989 4.668629 2.975487 2.449169 3.688397 5.291913 0.000000 3.307917 6.132490 1.863555 1.336558 2.309630 3.839700 1.468599 0.000000 1.828142 4.092514 3.451219 3.786120 4.900870 6.130447 1.421027 2.591243 0.000000 4.144412 4.098119 4.249628 2.812536 4.199817 6.205311 1.433618 2.468478 2.420942 0.000000 2.741145 2.783005 4.860835 4.932825 6.158831 7.526708 2.486127 3.873523 1.410043 2.816182 0.000000 4.637727 2.798189 5.457934 4.213681 5.601558 7.581253 2.486942 3.784157 2.812512 1.402486 2.454825 0.000000 4.062351 1.817340 5.688952 5.081748 6.430179 8.142250 2.851314 4.315567 2.418924 2.420203 1.404475 1.410512 0.000000 4.879404 8.612478 1.829956 2.270871 1.346976 1.369792 3.944217 2.481937 4.870462 4.836796 6.245452 6.211464 6.795162 0.000000 5.007777 4.970733 4.469908 2.387839 3.724596 5.955392 2.161195 2.607073 3.403498 1.093484 3.909497 2.172833 3.419766 4.625800 0.000000 2.827564 2.923255 5.476665 5.910673 7.072322 8.238338 3.468608 4.763697 2.176531 3.908439 1.092274 3.447846 2.180074 7.018600 5.001703 0.000000 5.730452 2.938502 6.403456 4.832266 6.205073 8.334963 3.474479 4.641423 3.905591 2.172967 3.444641 1.093079 2.181456 6.973057 2.514272 4.351708 0.000000 5.881823 10.391447 2.970386 4.367639 3.307702 1.015020 5.772854 4.385227 6.418466 6.833074 7.828508 8.169371 8.588146 2.097049 6.707758 8.432999 8.996130 0.000000 6.829502 10.611113 3.734905 3.937602 2.582830 1.018593 5.956244 4.487752 6.923240 6.708372 8.295802 8.107306 8.796902 2.052781 6.305080 9.068466 8.769798 1.759453 0.000000 1.1727643 0.2381483 0.1979513 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= 166 166 166 166 166 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 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 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 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 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 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 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 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= 5671 NPrTT= 27801 LenC2= 4854 LenP2D= 15591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1789.10896322894 -1788.97288453452 0.136078694419 -1789.20022311365 -0.227338579126 -1789.12638716343 0.073835950215 -1789.35123325729 -0.224846093857 -1789.36472297749 -0.013489720202 -1789.36818251281 -0.003459535318 -1789.36879221279 -0.000609699976 -1789.36883446445 -0.000042251664 -1789.36884286438 -0.000008399928 -1789.36895989495 -0.000117030574 -1789.36895984277 0.000000052177 -1789.36895989920 -0.000000056429 -1789.36896027130 -0.000000372099 -1789.36896033565 -0.000000064353 -1789.36896033768 -0.000000002026 -1789.36896033779 -0.000000000108 -1789.36896033781 -0.000000000020 -1789.36896033780 0.000000000009 -1789.36896034 19 1.784439016829e+03 -6.476336114242e+03 1.779272402847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 402653184 MDV= 286633756 LenX= 286633756 LenY= 286603039 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68281046e-01 3.12332114e-01 1.44045061e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020954705 -0.041950526 -0.000338522 -0.045789729 0.001227183 0.002846271 -0.000986236 0.005328356 0.039380813 -0.029466751 -0.003368340 -0.020903216 0.045015399 0.000940868 0.002889774 0.003707445 -0.009352801 -0.004972202 -0.001791591 0.002272199 -0.005067178 0.006187183 0.000697881 -0.003439230 -0.015536389 0.026333889 0.000385170 0.002850656 0.004314744 0.000229264 -0.002387206 -0.004447237 -0.000108205 -0.002514125 0.009507455 -0.000217532 0.024632951 -0.000174828 -0.001387495 -0.005938053 0.002846363 -0.012640311 0.001105247 0.000209243 0.000080366 -0.000351760 -0.000389210 0.000127723 -0.001514276 0.001115351 0.000022679 0.000298352 0.002168777 0.009753223 0.001524178 0.002720633 -0.006641391 0.045789729 0.014205969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1789.39318210295 -1789.39334419084 -0.000162087888 -1789.39333510722 0.000009083623 -1789.39334754715 -0.000012439929 -1789.39334771774 -0.000000170593 -1789.39347024337 -0.000122525629 -1789.39347038487 -0.000000141496 -1789.39347010296 0.000000281909 -1789.39347044383 -0.000000340873 -1789.39347045522 -0.000000011395 -1789.39347045635 -0.000000001124 -1789.39347045651 -0.000000000161 -1789.39347045648 0.000000000028 -1789.39347045650 -0.000000000020 -1789.39347046 14 1.783559928956e+03 -6.434617712418e+03 1.759007458338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 402653184 MDV= 286633756 LenX= 286633756 LenY= 286603039 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V V V -100.723919 -100.716465 -88.136714 -14.051651 -14.043302 -14.032522 -10.015623 -9.993010 -9.985944 -9.983501 -9.961121 -9.942406 -9.935193 -9.933362 -9.202970 -9.195439 -7.737477 -7.028661 -7.021291 -7.014874 -7.014833 -7.007488 -7.007004 -5.759052 -5.755631 -5.748505 -0.961760 -0.878119 -0.840795 -0.806088 -0.778605 -0.754544 -0.734120 -0.698969 -0.688636 -0.596909 -0.584788 -0.559991 -0.543495 -0.506653 -0.491526 -0.457782 -0.447535 -0.423663 -0.407639 -0.407029 -0.401346 -0.384242 -0.379583 -0.355681 -0.343531 -0.335350 -0.321113 -0.291596 -0.291314 -0.280553 -0.267553 -0.264285 -0.246861 -0.244045 -0.223170 -0.201725 -0.097723 -0.065747 -0.048306 -0.038972 -0.033740 -0.009005 -0.001424 0.013669 0.050810 0.085515 0.103088 0.112225 0.124752 0.138689 0.145513 0.163630 0.177432 0.202441 0.226306 0.235995 0.247940 0.249573 0.270305 0.277538 0.293931 0.303537 0.304182 0.315432 0.334945 0.337777 0.340559 0.354012 0.369523 0.371618 0.376052 0.385247 0.393433 0.398376 0.418703 0.425017 0.429021 0.431052 0.464918 0.479740 0.480959 0.498988 0.510635 0.515834 0.527761 0.548062 0.562067 0.581410 0.588739 0.589146 0.612450 0.617330 0.629950 0.646577 0.663785 0.670306 0.698101 0.708137 0.714626 0.747730 0.765205 0.800326 0.817156 0.858986 0.880740 0.892325 0.918516 0.920067 0.970722 0.979753 0.993607 1.038203 1.055524 1.098467 1.128010 1.171914 1.228109 1.259275 1.324930 1.367800 1.436330 1.499301 5.072703 5.108928 5.208298 5.855832 5.866656 5.889042 5.894490 5.897759 5.956940 7.445612 8.776024 8.860765 22.240705 22.403158 22.476641 22.550626 22.575833 22.660054 22.679650 22.753039 31.420471 31.445678 31.538878 191.712040 217.670486 217.770453 137.016796 137.016882 121.095873 22.046628 22.046472 22.047444 15.956227 15.955716 15.956446 15.953702 15.954395 15.953786 15.954396 15.954214 21.398084 21.398144 18.393148 20.479204 20.478995 20.497716 20.497030 20.497595 20.497792 17.455707 17.460103 17.471829 1.924974 1.971014 1.848246 2.513218 2.248022 2.275503 2.290258 1.954938 2.115069 1.933851 1.582925 1.835448 1.622930 1.457264 1.625049 1.585248 1.776024 1.646661 1.204720 1.417508 1.903294 2.005081 1.133066 1.869440 1.601006 1.455438 1.759061 2.331549 1.829580 2.405477 1.819514 2.001198 1.776537 1.632737 2.221757 1.772030 1.805302 1.493780 2.706859 2.193205 1.914168 2.756935 2.000903 2.417557 1.790488 1.905893 1.503111 1.628225 1.971884 1.496953 1.370538 1.466794 1.384131 1.096963 1.324970 1.842607 1.404723 1.294309 1.329048 1.375203 2.080922 1.377419 2.052776 1.369178 1.642767 1.883530 1.917685 2.077232 1.557029 2.117324 2.090105 1.573571 2.124993 2.340529 1.605382 2.524804 2.270010 2.375897 2.879286 2.928487 1.788765 2.482642 2.465304 1.879561 2.274396 3.175796 2.439610 2.880295 2.287463 1.936189 2.893492 1.983973 2.877199 2.508738 2.547830 3.209900 3.174984 2.360833 2.616120 2.665819 2.863152 2.726645 2.699206 2.648363 2.740880 3.094418 2.862077 2.898758 3.061132 2.952838 3.000683 2.859571 2.986336 3.435427 3.604938 3.307548 2.889494 3.295618 3.507047 3.587085 3.016308 4.051002 13.839701 13.889691 13.901904 16.517298 16.515815 16.544870 16.576947 16.548949 16.488315 29.808257 34.836199 34.892541 57.409823 57.400196 57.408676 57.405362 57.403457 57.394229 57.398126 57.382187 80.079371 80.085581 80.043949 495.316344 561.894439 562.007731 1.783559928956D+03 PT2875.700S 2017-10-16T22:18:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C C C H H H H H 0.038710 0.009124 0.249190 0.019741 -0.069263 -0.537172 0.585697 -0.370233 -0.341922 -0.327835 -0.200381 -0.214475 -0.129993 -0.173203 0.262870 0.281160 0.262902 0.321898 0.333185 0.00000 -14.03252 -10.01562 -9.99301 -9.98594 -9.98350 -9.96112 -9.94241 -9.93519 -9.93336 -9.20297 -9.19544 -7.73748 -7.02866 -7.02129 -7.01487 -7.01483 -7.00749 -7.00700 -5.75905 -5.75563 -5.74850 -0.96176 -0.87812 -0.84079 -0.80609 -0.77860 -0.75454 -0.73412 -0.69897 -0.68864 -0.59691 -0.58479 -0.55999 -0.54349 -0.50665 -0.49153 -0.45778 -0.44753 -0.42366 -0.40764 -0.40703 -0.40135 -0.38424 -0.37958 -0.35568 -0.34353 -0.33535 -0.32111 -0.29160 -0.29131 -0.28055 -0.26755 -0.26429 -0.24686 -0.24405 -0.22317 -0.20173 -0.09772 -0.06575 -0.04831 -0.03897 -0.03374 -0.00901 -0.00142 0.01367 0.05081 0.08551 0.10309 0.11222 0.12475 0.13869 0.14551 0.16363 0.17743 0.20244 0.22631 0.23600 0.24794 0.24957 0.27030 0.27754 0.29393 0.30354 0.30418 0.31543 0.33495 0.33778 0.34056 0.35401 0.36952 0.37162 0.37605 0.38525 0.39343 0.39838 0.41870 0.42502 0.42902 0.43105 0.46492 0.47974 0.48096 0.49899 0.51064 0.51583 0.52776 0.54806 0.56207 0.58141 0.58874 0.58915 0.61245 0.61733 0.62995 0.64658 0.66379 0.67031 0.69810 0.70814 0.71463 0.74773 0.76520 0.80033 0.81716 0.85899 0.88074 0.89232 0.91852 0.92007 0.97072 0.97975 0.99361 1.03820 1.05552 1.09847 1.12801 1.17191 1.22811 1.25928 1.32493 1.36780 1.43633 1.49930 5.07270 5.10893 5.20830 5.85583 5.86666 5.88904 5.89449 5.89776 5.95694 7.44561 8.77602 8.86076 22.24071 22.40316 22.47664 22.55063 22.57583 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22400 0.97497 1.00965 1.09207 0.93131 1.80006 1.78717 1.80003 0.22718 0.22860 0.22788 0.89206 0.72428 0.88487 0.88766 0.67105 0.92378 0.74384 1.22401 0.97468 1.01024 1.09020 0.92790 1.78166 1.80336 1.80241 0.22887 0.22719 0.22774 0.65576 0.93185 0.91458 0.55592 0.96565 0.97104 0.74112 1.22722 0.97944 1.00572 1.10106 0.84771 1.79047 1.79742 1.80575 0.21175 0.21049 0.20967 0.60017 0.69205 0.79247 0.34320 0.57169 0.82702 1.15995 0.83006 0.90246 0.78295 0.88727 1.05670 0.90929 0.05934 0.22495 0.27591 1.15995 0.83015 0.90328 0.75862 0.88512 1.02471 0.95024 0.07571 0.20304 0.28378 1.15902 0.83143 0.81784 0.71845 0.94961 1.02788 1.18418 0.17020 0.23610 0.47907 1.17432 0.81389 0.75273 0.43314 0.89127 0.89855 0.82509 -0.22190 -0.33695 0.12502 1.17451 0.81382 0.75782 0.67702 0.90791 0.79674 0.83685 -0.09244 0.17701 0.26495 1.17448 0.81382 0.73946 0.75824 0.91298 0.78887 0.82952 0.10236 -0.03562 0.21984 1.17439 0.81399 0.75786 0.55765 0.92783 0.91266 0.76520 0.05418 0.15862 0.20541 1.17434 0.81405 0.75195 0.50882 0.90008 0.92273 0.80664 0.00778 0.13045 0.19778 1.17437 0.81408 0.75203 0.52880 0.91950 0.91038 0.79348 0.01343 0.09824 0.21709 1.17451 0.81399 0.75257 0.63540 0.75732 0.93776 0.83830 -0.04444 0.01586 0.21669 1.17457 0.81413 0.78613 0.40111 0.86401 0.84522 0.81241 0.05169 0.16309 0.22403 0.50760 0.19150 0.50673 0.21084 0.51029 0.22618 0.48887 0.17240 0.48363 0.17138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C C C H H H H H -0.030466 -0.036918 0.245572 -0.088871 -0.074612 -0.573778 0.644846 -0.314197 -0.303948 -0.327804 -0.214633 -0.221424 -0.097964 -0.136392 0.300902 0.282436 0.263523 0.338731 0.344996 0.00000 1.28996852e+00 -6.43872863e-01 3.36585328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2788 -1.6366 0.8555 3.7631 -78.0514 -103.1397 -104.0004 -8.8547 5.7779 -1.6433 17.0124 -8.0759 -8.9365 -8.8547 5.7779 -1.6433 279.5168 47.7778 -63.5279 1.4591 -13.9171 10.5014 21.7616 16.9675 -20.8229 3.0225 -4179.9651 -1017.5626 -296.7041 -74.0822 -30.3364 -59.1828 161.6147 -178.5283 180.2449 -993.4718 -926.4407 -217.0118 15.7908 -34.8139 -12.0347 0 -1789.3934705 3.459E-9 1.227E-4 12.6483072,-6.0042072,-6.6441,-6.5832762,4.2956931,-1.2217895 C01 [X(C8H5Cl2N3S1)] 1.2899685 -0.6438729 0.3365853 @ -0.000079341 0.000180331 -0.000087882 0.000129592 0.000013483 0.000017639 -0.000003575 -0.000087420 0.000034185 0.000121552 -0.000153178 0.000104929 -0.000247284 0.000067439 -0.000108266 -0.000113249 0.000033267 -0.000064692 -0.000235397 -0.000076184 -0.000087467 0.000151123 0.000429200 -0.000062150 0.000113472 -0.000351702 0.000135160 0.000210036 -0.000041144 0.000055438 0.000129094 0.000141539 -0.000023330 -0.000037235 -0.000001108 -0.000000293 -0.000239913 0.000011743 -0.000050089 0.000164169 -0.000137258 0.000074828 -0.000044312 0.000000090 0.000003323 -0.000002733 -0.000012842 0.000003710 -0.000033629 -0.000013643 -0.000002106 0.000006497 -0.000013744 0.000000804 0.000011133 0.000011131 0.000056261 241.0766999999999 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000182638 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Cl2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0766999999999 0 1 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16096.inp" -scrdir="/scratch/" chk=000182638-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 000182638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 2 2 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 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| 0.000430 0.000133 0.010739 0.002698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.6568428050 174 392 174 62 62 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 0 241.0766999999999 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.500840 0.000000 3.094742 7.470126 0.000000 4.644390 6.853980 2.674530 0.000000 5.386954 8.218637 2.693408 1.388355 0.000000 5.889208 9.959015 2.809813 3.573194 2.384374 0.000000 2.849989 4.668629 2.975488 2.449169 3.688398 5.291913 0.000000 3.307917 6.132490 1.863555 1.336558 2.309629 3.839700 1.468600 0.000000 1.828143 4.092514 3.451219 3.786120 4.900871 6.130447 1.421027 2.591244 0.000000 4.144412 4.098119 4.249629 2.812536 4.199818 6.205310 1.433618 2.468478 2.420942 0.000000 2.741146 2.783005 4.860836 4.932826 6.158831 7.526708 2.486126 3.873524 1.410043 2.816182 0.000000 4.637728 2.798188 5.457935 4.213682 5.601558 7.581253 2.486942 3.784157 2.812512 1.402486 2.454824 0.000000 4.062351 1.817340 5.688953 5.081748 6.430179 8.142249 2.851314 4.315567 2.418923 2.420202 1.404475 1.410511 0.000000 4.879405 8.612478 1.829956 2.270871 1.346976 1.369792 3.944218 2.481937 4.870463 4.836796 6.245452 6.211464 6.795161 0.000000 5.007776 4.970733 4.469908 2.387839 3.724596 5.955392 2.161194 2.607073 3.403498 1.093484 3.909496 2.172833 3.419765 4.625800 0.000000 2.827564 2.923255 5.476666 5.910674 7.072322 8.238338 3.468607 4.763698 2.176531 3.908438 1.092274 3.447846 2.180074 7.018600 5.001703 0.000000 5.730453 2.938502 6.403457 4.832266 6.205073 8.334962 3.474478 4.641423 3.905591 2.172967 3.444641 1.093079 2.181456 6.973057 2.514271 4.351708 0.000000 5.881822 10.391447 2.970385 4.367638 3.307702 1.015020 5.772854 4.385227 6.418465 6.833074 7.828508 8.169371 8.588146 2.097048 6.707758 8.432999 8.996130 0.000000 6.829502 10.611113 3.734904 3.937602 2.582830 1.018593 5.956244 4.487751 6.923239 6.708372 8.295802 8.107306 8.796902 2.052781 6.305080 9.068466 8.769798 1.759452 0.000000 C8H5Cl2N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0766999999999 AuxInfo=1/0/N:12,10,11,13,7,9,8,14,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:19ClClSN2N2NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;;;s3s4s7;s1s7;s7;s9;s10;s2s11s12;s3s5s6;s10;s11;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 1.1727642 0.2381483 0.1979513 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= 5671 NPrTT= 27801 LenC2= 4854 LenP2D= 15591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 164 164 165 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1789.14834574911 -1788.92024801506 0.228097734049 -1789.21423057481 -0.293982559750 -1789.26577958289 -0.051549008076 -1789.38778217461 -0.122002591724 -1789.39133184428 -0.003549669665 -1789.39312258536 -0.001790741085 -1789.39348504233 -0.000362456969 -1789.39350349456 -0.000018452227 -1789.39350463881 -0.000001144250 -1789.39346923364 0.000035405164 -1789.39346940208 -0.000000168432 -1789.39346921015 0.000000191926 -1789.39346950837 -0.000000298223 -1789.39346951846 -0.000000010088 -1789.39346952048 -0.000000002017 -1789.39346952062 -0.000000000144 -1789.39346952062 0.000000000001 -1789.39346952060 0.000000000018 -1789.39346952 19 1.783560034827e+03 -6.434617875052e+03 1.759007527900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699309. IVT= 111784 IEndB= 111784 NGot= 402653184 MDV= 286633476 LenX= 286633476 LenY= 286602759 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= 15225 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593530. 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= 15225 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= 1.16D-14 1.67D-09 XBig12= 8.90D+02 2.51D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.16D-14 1.67D-09 XBig12= 2.19D+02 3.08D+00. 57 vectors produced by pass 2 Test12= 1.16D-14 1.67D-09 XBig12= 2.42D+00 1.93D-01. 57 vectors produced by pass 3 Test12= 1.16D-14 1.67D-09 XBig12= 5.63D-03 9.05D-03. 56 vectors produced by pass 4 Test12= 1.16D-14 1.67D-09 XBig12= 1.48D-06 1.16D-04. 18 vectors produced by pass 5 Test12= 1.16D-14 1.67D-09 XBig12= 1.49D-10 1.20D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.67D-09 XBig12= 1.87D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 304 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.941 -1.414 144.392 -0.007 0.029 52.218 548.991 16.537 365.717 -0.004 0.184 76.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719S 2017-10-16T22:21:30.000+02:00 -100.72393 -100.71645 -88.13672 -14.05165 -14.04330 -14.03252 -10.01563 -9.99301 -9.98595 -9.98350 -9.96112 -9.94240 -9.93519 -9.93336 -9.20298 -9.19543 -7.73748 -7.02867 -7.02128 -7.01488 -7.01484 -7.00748 -7.00699 -5.75906 -5.75563 -5.74851 -0.96176 -0.87812 -0.84079 -0.80609 -0.77860 -0.75454 -0.73412 -0.69897 -0.68864 -0.59691 -0.58479 -0.55999 -0.54349 -0.50665 -0.49152 -0.45778 -0.44753 -0.42366 -0.40764 -0.40703 -0.40135 -0.38424 -0.37958 -0.35568 -0.34353 -0.33535 -0.32111 -0.29160 -0.29131 -0.28055 -0.26755 -0.26428 -0.24686 -0.24405 -0.22317 -0.20173 -0.09772 -0.06575 -0.04831 -0.03897 -0.03374 -0.00901 -0.00142 0.01368 0.05081 0.08552 0.10309 0.11224 0.12475 0.13869 0.14553 0.16366 0.17748 0.20245 0.22632 0.23600 0.24795 0.24962 0.27031 0.27759 0.29394 0.30355 0.30420 0.31546 0.33496 0.33781 0.34055 0.35401 0.36954 0.37164 0.37607 0.38522 0.39342 0.39838 0.41870 0.42501 0.42902 0.43105 0.46492 0.47974 0.48093 0.49899 0.51063 0.51580 0.52774 0.54806 0.56207 0.58140 0.58874 0.58914 0.61246 0.61731 0.62996 0.64656 0.66376 0.67032 0.69812 0.70812 0.71461 0.74772 0.76526 0.80032 0.81715 0.85897 0.88073 0.89234 0.91850 0.92009 0.97077 0.97975 0.99360 1.03819 1.05551 1.09849 1.12806 1.17195 1.22813 1.25931 1.32494 1.36782 1.43634 1.49930 5.07270 5.10893 5.20830 5.85586 5.86668 5.88906 5.89451 5.89778 5.95694 7.44562 8.77605 8.86078 22.24071 22.40316 22.47664 22.55063 22.57584 22.66006 22.67965 22.75304 31.42048 31.44568 31.53888 191.71204 217.67050 217.77045 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 Cl S N N N C C C C C C C C H H H H H -0.030471 -0.036867 0.245501 -0.088901 -0.074641 -0.573800 0.644751 -0.314044 -0.303855 -0.327733 -0.214637 -0.221494 -0.097989 -0.136392 0.300885 0.282428 0.263537 0.338731 0.344992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl S N N N C C C C C C C C -0.030471 -0.036867 0.245501 -0.088901 -0.074641 0.109923 0.644751 -0.314044 -0.303855 -0.026848 0.067791 0.042043 -0.097989 -0.136392 0.00000 -1.31870106e+00 6.72288216e-01 3.43358815e-03 2.80940786e+02 -1.41418653e+00 1.44391583e+02 -7.08543251e-03 2.93064932e-02 5.22181917e+01 -0.0017 0.0012 0.0019 2.1850 4.3601 5.8932 28.7871 57.3528 112.7931 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 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