Gaussian 09 GINC-KIMIK2022 CBGUSER 000289371 EM64L-G09RevD.01 13-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 235.56029999999987 0 1 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32095.inp" -scrdir="/scratch/" chk=000289371.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289371 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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 R21 R22 R23 R24 R25 1 2 2 3 4 5 6 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 15 15 15 14 16 25 7 7 16 8 10 17 9 9 11 12 15 18 19 14 20 13 21 14 16 22 23 24 1.7127 1.3858 0.9948 1.2184 1.2341 1.2081 1.3585 1.4898 1.0413 1.4495 1.443 1.4358 1.4104 1.5223 1.1164 1.1164 1.374 1.0895 1.3916 1.1066 1.4231 1.4667 1.0991 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 16 8 8 10 3 3 4 6 6 9 7 7 8 6 6 6 15 15 18 8 8 14 9 9 13 12 12 14 1 1 11 10 10 10 22 22 23 2 2 5 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 25 10 17 17 4 9 9 9 11 11 8 12 12 15 18 19 18 19 19 14 20 20 13 21 21 14 16 16 11 13 13 22 23 24 23 24 24 5 13 13 112.0111 123.7451 119.8267 116.4282 123.137 118.5807 118.2823 121.34 121.1325 117.5276 122.9104 117.1588 119.9307 109.7382 109.4696 109.4697 110.3797 110.3795 107.365 120.5732 119.6465 119.7804 121.7034 118.705 119.5916 118.082 120.9091 121.0089 118.7338 119.0831 122.1831 112.4168 112.417 110.6879 107.3559 106.8156 106.8155 118.7108 110.392 130.8973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 25 25 10 10 17 17 8 8 8 17 17 17 3 3 4 4 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 18 18 18 19 19 19 8 8 20 20 9 9 21 21 12 12 16 16 12 12 14 14 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 5 13 9 11 9 11 15 18 19 15 18 19 8 12 8 12 7 12 7 12 14 20 14 20 13 21 13 21 22 23 24 22 23 24 22 23 24 1 13 1 13 14 16 14 16 1 11 1 11 2 5 2 5 -0.0005 179.9995 179.9995 -0.0001 0.0002 -179.9994 179.9988 -58.7184 58.7163 -0.0018 121.2809 -121.2844 179.9932 -0.0065 -0.0069 179.9934 0.005 -179.9953 -179.9953 0.0044 179.9959 -0.0044 -0.0037 179.9959 179.9979 -0.0019 -0.0018 179.9984 -60.6415 60.6397 179.9991 178.6246 -60.0942 59.2652 60.0924 -178.6264 -59.267 -179.9993 0.0005 0.001 -179.9992 -0.0015 179.9982 179.9983 -0.0019 -179.998 0.0022 0.0023 -179.9975 -0.0116 179.9883 179.9881 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6232 LenP2D= 20545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.34D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00470 0.00504 0.01036 0.01155 0.01206 0.01411 0.01522 0.01608 0.01732 0.01825 0.01879 0.01916 0.02028 0.02055 0.02097 0.02180 0.02239 0.04357 0.05505 0.05553 0.05703 0.08996 0.09688 0.12574 0.14286 0.15720 0.16000 0.16000 0.16001 0.16008 0.16076 0.19783 0.21935 0.22119 0.22772 0.23693 0.24647 0.24999 0.25000 0.25003 0.25020 0.25743 0.28943 0.30254 0.31933 0.31946 0.32612 0.33131 0.33692 0.33782 0.33784 0.33835 0.34880 0.35536 0.36244 0.37723 0.38813 0.40935 0.42263 0.45592 0.47361 0.48505 0.48922 0.52425 0.53541 0.72370 0.78382 0.90256 1.00022 RFO step: Lambda=-8.37618222D-06 EMin= 4.70304418D-03 1 2 3 0.00123355 0.00000182 0.00000000 0.00000153 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A34 A35 A36 A37 A38 A39 A40 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.42045 2.66526 1.87867 2.43633 2.48393 2.36569 2.57986 2.78178 1.95389 2.75665 2.73965 2.70968 2.65972 2.90483 2.09677 2.09677 2.63512 2.06228 2.66681 2.06358 2.70929 2.80585 2.08722 2.08720 2.08449 1.89047 2.17562 2.00353 2.10404 2.12783 2.08611 2.06924 2.14648 2.11122 2.02549 2.12801 2.04190 2.11327 1.92326 1.91725 1.91726 1.91805 1.91806 1.86926 2.12477 2.08605 2.07237 2.13698 2.06712 2.07908 2.03258 2.08287 2.16774 2.01728 2.13262 2.13328 1.94025 1.94035 1.92083 1.89208 1.88429 1.88418 2.10989 1.93911 2.23419 -0.00052 -3.14089 -3.14138 0.00022 -0.00013 3.14147 3.14085 -1.02667 1.02518 -0.00037 2.11528 -2.11605 3.13943 -0.00240 0.00206 -3.13977 -0.00052 3.14132 3.14107 -0.00028 -3.14134 0.00002 0.00025 -3.14156 -3.14138 0.00021 -0.00003 3.14157 -1.05472 1.05493 -3.14153 3.11329 -1.06025 1.02648 1.06048 -3.11306 -1.02633 3.14154 0.00007 0.00017 -3.14130 0.00035 -3.14111 -3.14125 0.00048 3.14135 -0.00037 -0.00038 3.14108 -0.00016 -3.14042 3.14158 0.00131 -0.00001 0.00029 -0.00023 -0.00017 0.00058 0.00035 0.00035 -0.00017 -0.00012 0.00037 0.00040 -0.00003 0.00002 -0.00008 -0.00007 -0.00008 0.00013 0.00000 -0.00010 -0.00003 0.00016 0.00048 0.00010 0.00010 0.00005 -0.00020 0.00013 -0.00004 -0.00009 -0.00015 -0.00006 0.00021 0.00032 -0.00027 -0.00005 0.00061 -0.00039 -0.00022 -0.00003 -0.00005 -0.00004 0.00006 0.00005 0.00001 0.00021 -0.00013 -0.00007 0.00024 -0.00014 -0.00011 0.00001 0.00019 -0.00020 0.00021 -0.00001 -0.00020 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00038 -0.00004 -0.00034 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00021 0.00021 -0.00019 -0.00020 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00060 -0.00043 -0.00010 0.00051 0.00035 0.00064 -0.00039 -0.00036 0.00088 0.00041 -0.00007 0.00006 -0.00022 -0.00022 -0.00023 0.00035 -0.00002 -0.00011 -0.00014 0.00053 0.00126 0.00026 0.00026 0.00014 -0.00101 0.00066 -0.00006 -0.00060 -0.00003 0.00016 -0.00011 0.00041 -0.00034 -0.00007 0.00105 -0.00043 -0.00062 -0.00019 -0.00057 -0.00052 0.00046 0.00044 0.00040 0.00074 -0.00053 -0.00021 0.00077 -0.00047 -0.00030 -0.00005 0.00055 -0.00051 0.00063 0.00014 -0.00077 0.00018 0.00019 -0.00026 -0.00001 -0.00005 -0.00005 0.00128 -0.00021 -0.00107 0.00217 -0.00229 0.00019 0.00026 0.00079 0.00086 0.00058 0.00066 0.00050 -0.00005 0.00003 -0.00014 0.00285 0.00314 -0.00137 -0.00108 0.00059 0.00029 0.00053 0.00023 -0.00028 -0.00004 -0.00021 0.00002 -0.00030 -0.00034 -0.00001 -0.00005 -0.00020 0.00004 -0.00008 0.00034 0.00057 0.00046 -0.00069 -0.00045 -0.00057 0.00012 -0.00001 -0.00011 -0.00024 -0.00021 -0.00012 -0.00018 -0.00008 0.00008 0.00023 -0.00002 0.00012 0.00271 -0.00215 0.00281 -0.00205 -0.00008 0.00060 -0.00043 -0.00010 0.00051 0.00035 0.00064 -0.00039 -0.00036 0.00088 0.00041 -0.00007 0.00006 -0.00022 -0.00022 -0.00023 0.00035 -0.00002 -0.00011 -0.00014 0.00053 0.00126 0.00026 0.00026 0.00014 -0.00101 0.00066 -0.00006 -0.00060 -0.00003 0.00016 -0.00012 0.00041 -0.00034 -0.00007 0.00105 -0.00043 -0.00062 -0.00019 -0.00057 -0.00052 0.00046 0.00044 0.00040 0.00074 -0.00053 -0.00021 0.00077 -0.00047 -0.00030 -0.00005 0.00055 -0.00051 0.00063 0.00014 -0.00077 0.00018 0.00019 -0.00026 -0.00001 -0.00005 -0.00005 0.00128 -0.00021 -0.00107 0.00218 -0.00229 0.00019 0.00026 0.00079 0.00086 0.00058 0.00066 0.00050 -0.00005 0.00003 -0.00014 0.00285 0.00314 -0.00137 -0.00108 0.00059 0.00029 0.00053 0.00023 -0.00028 -0.00004 -0.00021 0.00002 -0.00030 -0.00034 -0.00001 -0.00005 -0.00020 0.00004 -0.00008 0.00034 0.00057 0.00046 -0.00069 -0.00045 -0.00057 0.00012 -0.00001 -0.00011 -0.00024 -0.00021 -0.00012 -0.00018 -0.00008 0.00008 0.00023 -0.00002 0.00012 0.00271 -0.00215 0.00281 -0.00205 3.42037 2.66586 1.87824 2.43622 2.48444 2.36604 2.58050 2.78139 1.95353 2.75753 2.74006 2.70962 2.65978 2.90461 2.09656 2.09654 2.63547 2.06226 2.66670 2.06344 2.70982 2.80711 2.08748 2.08745 2.08464 1.88946 2.17627 2.00347 2.10344 2.12780 2.08626 2.06913 2.14688 2.11088 2.02542 2.12906 2.04147 2.11265 1.92307 1.91668 1.91673 1.91851 1.91850 1.86966 2.12551 2.08553 2.07215 2.13775 2.06665 2.07878 2.03253 2.08342 2.16723 2.01791 2.13276 2.13251 1.94043 1.94054 1.92057 1.89207 1.88424 1.88412 2.11117 1.93890 2.23312 0.00166 3.14000 -3.14119 0.00048 0.00066 -3.14086 3.14144 -1.02601 1.02568 -0.00043 2.11531 -2.11619 -3.14090 0.00074 0.00069 -3.14085 0.00007 -3.14157 -3.14159 -0.00005 3.14157 -0.00002 0.00004 -3.14154 3.14150 -0.00012 -0.00004 3.14152 -1.05491 1.05497 3.14158 3.11363 -1.05968 1.02694 1.05979 -3.11351 -1.02689 -3.14152 0.00006 0.00006 -3.14154 0.00014 -3.14123 -3.14142 0.00040 3.14143 -0.00015 -0.00040 3.14120 0.00255 3.14061 -3.13880 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000612 0.000161 0.006004 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.188080e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 5 6 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 15 15 15 14 16 25 7 7 16 8 10 17 9 9 11 12 15 18 19 14 20 13 21 14 16 22 23 24 1.81 1.4104 0.9941 1.2892 1.3144 1.2519 1.3652 1.4721 1.034 1.4588 1.4498 1.4339 1.4075 1.5372 1.1096 1.1096 1.3944 1.0913 1.4112 1.092 1.4337 1.4848 1.1045 1.1045 1.1031 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-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 A34 A35 A36 A37 A38 A39 A40 16 8 8 10 3 3 4 6 6 9 7 7 8 6 6 6 15 15 18 8 8 14 9 9 13 12 12 14 1 1 11 10 10 10 22 22 23 2 2 5 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 25 10 17 17 4 9 9 9 11 11 8 12 12 15 18 19 18 19 19 14 20 20 13 21 21 14 16 16 11 13 13 22 23 24 23 24 24 5 13 13 108.3161 124.6536 114.7937 120.5527 121.9155 119.5252 118.5588 122.984 120.964 116.052 121.9259 116.9924 121.0816 110.1947 109.8501 109.8507 109.8961 109.8965 107.101 121.7402 119.5221 118.7378 122.4401 118.4374 119.1225 116.4583 119.3396 124.2021 115.5818 122.1904 122.2278 111.168 111.174 110.0556 108.4083 107.962 107.9554 120.8876 111.1028 128.0095 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0004|-DE/DX = 0.0|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 25 25 10 10 17 17 8 8 8 17 17 17 3 3 4 4 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 18 18 18 19 19 19 8 8 20 20 9 9 21 21 12 12 16 16 12 12 14 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 16 16 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 5 13 9 11 9 11 15 18 19 15 18 19 8 12 8 12 7 12 7 12 14 20 14 20 13 21 13 21 22 23 24 22 23 24 22 23 24 1 13 1 13 14 16 14 16 1 11 1 11 2 5 2 -0.0298 180.0402 -179.9877 0.0126 -0.0076 -180.0072 179.9576 -58.8241 58.7384 -0.0214 121.1968 -121.2407 -180.1239 -0.1376 0.1182 -179.8955 -0.0299 -180.0156 -180.0302 -0.0159 180.0142 0.0014 0.0145 -179.9983 180.0121 0.0122 -0.0015 179.9986 -60.4308 60.4429 180.0038 178.3783 -60.748 58.813 60.7611 -178.3651 -58.8042 -180.0028 0.0042 0.0099 -179.9831 0.0199 -179.9724 -179.9801 0.0275 179.9861 -0.0214 -0.022 179.9705 -0.0093 180.0669 -180.001 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 0 0 0 0 0 0 235.56029999999987 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.401249 0.000000 6.588597 4.586471 0.000000 6.681718 6.082524 2.156704 0.000000 2.788200 2.233536 6.187184 7.155672 0.000000 5.093165 6.314229 4.152218 2.604266 6.536750 0.000000 5.963503 4.871831 1.218404 1.234090 6.082649 2.937686 0.000000 4.008484 4.991192 3.624477 2.821042 5.196069 1.358520 2.540921 0.000000 4.515953 4.075512 2.296852 2.306375 4.871425 2.442728 1.449549 1.442974 0.000000 5.346547 7.448609 5.641385 3.979040 7.302277 1.489781 4.425613 2.512682 3.838041 0.000000 2.661560 4.789651 4.757702 4.247758 4.377262 2.433929 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22401 0.97483 1.00887 1.09784 0.91328 1.79815 1.78919 1.80134 0.22680 0.22784 0.22740 0.87503 0.75797 0.90577 0.78056 0.62653 0.93358 1.13229 0.85948 0.94606 0.88185 1.08057 1.11652 1.27285 0.30984 0.33572 0.52442 1.13259 0.85894 0.98157 0.90653 1.26100 1.03472 1.05824 0.35651 0.23307 0.35344 1.13255 0.85902 0.97228 0.91740 0.91772 1.36942 1.07955 0.16516 0.44480 0.38949 1.13245 0.85920 0.97361 0.83611 1.17518 1.21480 1.02060 0.29400 0.33356 0.36477 1.15914 0.83111 0.82040 0.75218 0.96713 0.98974 1.15083 0.10458 0.17345 0.45320 1.15947 0.83055 0.89791 0.55883 0.98054 1.01562 0.99548 0.08914 0.13573 0.29520 1.17440 0.81397 0.77124 0.29957 0.86658 0.93698 0.77177 -0.04986 -0.12983 0.17385 1.17421 0.81395 0.75104 0.36551 0.90442 0.81194 0.90920 -0.07696 -0.09128 0.24705 1.17432 0.81432 0.73257 0.62556 0.87467 0.80214 0.95164 0.06455 0.08998 0.19543 1.17423 0.81406 0.74293 0.51340 0.90593 0.92807 0.83357 -0.03671 0.15261 0.25667 1.17438 0.81388 0.75434 0.62748 0.92102 0.98098 0.70908 0.09771 0.21370 0.18896 1.17419 0.81393 0.74559 0.40819 0.89742 0.91024 0.85740 -0.05650 -0.42455 0.23381 1.17438 0.81370 0.74589 0.74067 0.93192 0.86102 0.79898 0.17779 -0.02588 0.24304 1.17418 0.81434 0.72248 0.70363 0.86215 0.93427 0.93644 0.11853 0.24352 0.22181 1.17451 0.81384 0.80393 0.17273 0.93733 0.80466 0.75426 0.14627 0.11144 0.16922 0.46538 0.16320 0.51015 0.26310 0.51015 0.26312 0.51295 0.20657 0.49428 0.17408 0.51061 0.25479 0.51061 0.25479 0.50990 0.25389 0.46919 0.14234 3.3459 3.1509 0.1146 4.5974 -90.6580 -108.3655 -98.7204 21.7703 0.3198 -0.0606 8.5900 -9.1176 0.5276 21.7703 0.3198 -0.0606 54.7191 -21.4883 19.4593 4.6750 -41.4741 6.2036 6.7740 -28.5478 8.3773 -1.7777 -3512.9875 -2031.1333 -113.3003 424.3974 -20.4823 141.1063 -16.2878 -30.3460 -10.8993 -938.0313 -651.3104 -334.6998 3.7944 -7.6309 10.1716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.56029999999987 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648271 0.000000 6.773842 4.568422 0.000000 6.826690 6.158968 2.276340 0.000000 2.985330 2.317153 6.257965 7.283125 0.000000 5.145834 6.379026 4.252700 2.626292 6.627624 0.000000 6.072315 4.864029 1.289248 1.314441 6.130907 2.965864 0.000000 4.089134 5.050768 3.703680 2.854816 5.281483 1.365204 2.542937 0.000000 4.614242 4.089482 2.375662 2.385171 4.919469 2.473981 1.458756 1.449760 0.000000 5.363746 7.515654 5.723954 3.971954 7.394488 1.472056 4.436120 2.513199 3.852195 0.000000 2.720360 4.857320 4.821204 4.280766 4.457769 2.436022 3.809206 1.433903 2.446192 2.940038 0.000000 4.119967 2.685435 2.736116 3.637634 3.687665 3.748224 2.443900 2.487887 1.407461 5.000974 2.807346 0.000000 2.845447 2.387842 4.146317 4.850605 2.461911 4.278442 3.767456 2.913354 2.470502 5.246172 2.476340 1.411216 0.000000 1.810022 3.753581 4.986978 5.065060 3.068068 3.713418 4.263584 2.470688 2.806612 4.334458 1.394445 2.418659 1.433694 0.000000 6.898286 8.831111 6.381937 4.284781 8.880925 2.468223 5.121427 3.782262 4.923905 1.537168 4.446709 6.216002 6.649730 5.838001 0.000000 3.246819 1.410397 5.009603 6.132265 1.251871 5.762679 4.937575 4.397481 3.812457 6.707160 3.855970 2.499905 1.484791 2.579393 8.128835 0.000000 6.055419 6.686809 3.794404 1.802279 7.247569 1.033954 2.536576 2.028971 2.602880 2.187100 3.336936 4.001394 4.813590 4.498333 2.587910 6.269216 0.000000 5.057781 7.587715 6.203768 4.609391 7.265468 2.123045 4.944070 2.833380 4.205872 1.109565 2.915131 5.211046 5.276123 4.239929 2.180572 6.682648 2.912473 0.000000 5.056537 7.586452 6.203071 4.609118 7.264202 2.123053 4.944165 2.832861 4.205429 1.109565 2.914192 5.210277 5.275001 4.238799 2.180579 6.681266 2.912689 1.785026 0.000000 2.783958 5.836231 5.811972 4.980070 5.129617 2.683174 4.716554 2.188429 3.446082 2.590176 1.091314 3.898281 3.451085 2.144478 4.119095 4.722431 3.703649 2.374468 2.373430 0.000000 5.005354 2.275626 2.351602 3.921531 3.943416 4.623249 2.611734 3.465363 2.153415 5.961615 3.899238 1.092001 2.164252 3.416164 7.077319 2.691803 4.695262 6.212542 6.211870 4.990255 0.000000 7.393023 9.006212 6.253692 4.101737 9.212682 2.745759 5.046802 4.056981 5.036672 2.192946 4.874768 6.367463 6.923388 6.230233 1.104511 8.397746 2.609440 3.106543 2.540170 4.669320 7.152959 0.000000 7.393953 9.007468 6.254636 4.102305 9.213823 2.745939 5.046956 4.057521 5.037257 2.193011 4.875450 6.368294 6.924410 6.231129 1.104498 8.399012 2.609441 2.540160 3.106585 4.669915 7.153761 1.791740 0.000000 7.299203 9.685184 7.465410 5.387315 9.534153 3.423357 6.195832 4.651806 5.897106 2.177750 5.078790 7.130439 7.423625 6.466199 1.103066 8.881515 3.672712 2.510107 2.510058 4.537555 8.043360 1.785538 1.785452 0.000000 5.129398 0.994149 5.464043 7.138356 2.369072 7.349551 5.836945 6.010057 5.082593 8.450198 5.715769 3.677232 3.243472 4.515921 9.792287 1.964389 7.677946 8.485438 8.484183 6.644865 3.231808 9.977933 9.979188 10.625220 0.000000 0.6179551 0.3201534 0.2114618 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6206 LenP2D= 20403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1217.30293235896 -1216.75543863462 0.547493724337 -1215.16426393849 1.591174696132 -1217.50670372829 -2.342439789802 -1217.68736314511 -0.180659416815 -1217.70949390302 -0.022130757913 -1217.72147399543 -0.011980092408 -1217.72714424555 -0.005670250117 -1217.72822885695 -0.001084611401 -1217.72828731768 -0.000058460732 -1217.72832039807 -0.000033080395 -1217.72833284165 -0.000012443573 -1217.72834079343 -0.000007951782 -1217.72834234336 -0.000001549936 -1217.72850781227 -0.000165468901 -1217.72850797814 -0.000000165874 -1217.72850777286 0.000000205276 -1217.72850807007 -0.000000297204 -1217.72850814234 -0.000000072277 -1217.72850814373 -0.000000001381 -1217.72850814391 -0.000000000181 -1217.72850814394 -0.000000000036 -1217.72850814394 -0.000000000002 -1217.72850814 23 1.214128193621e+03 -5.270795299559e+03 1.636593922567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31635924e+00 1.23965106e+00 4.50892226e-02 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017295594 0.045954344 0.000623663 -0.000136557 -0.031380844 -0.000615373 -0.049848082 -0.084817732 -0.002442434 0.096491825 0.005153977 0.001638664 -0.045975679 0.055205964 0.000350012 0.023606902 0.012866481 0.000632412 -0.036117049 0.060772176 0.000604140 0.002762586 -0.006162235 -0.000083826 -0.018750182 0.015055677 0.000014175 -0.011723215 -0.002191518 -0.000203978 0.019575226 -0.004361895 0.000220488 0.006545865 -0.019145602 -0.000267181 -0.000451991 0.007106786 0.000131368 0.004780914 -0.026119761 -0.000435158 0.007607703 0.001534856 0.000144790 0.024344010 -0.044486026 -0.000488101 -0.013788695 0.004251471 -0.000155831 0.001264052 -0.001949478 0.003658030 0.001376943 -0.001812800 -0.003695219 0.000233534 0.001051209 0.000029337 0.004110033 0.009079302 0.000226907 -0.001048344 -0.002237037 0.004048446 -0.000906740 -0.002066335 -0.004151585 0.000300304 0.003516919 0.000070225 0.003042234 0.005182100 0.000146030 0.096491825 0.022718551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.75437569286 -1217.75437595996 -0.000000267106 -1217.75449370708 -0.000117747113 -1217.75448359816 0.000010108917 -1217.75449393389 -0.000010335726 -1217.75449425245 -0.000000318564 -1217.75449443899 -0.000000186544 -1217.75449444244 -0.000000003449 -1217.75449444255 -0.000000000113 -1217.75449444265 -0.000000000094 -1217.75449444263 0.000000000020 -1217.75449444 11 1.213122763212e+03 -5.228699023193e+03 1.616145409650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V -100.722223 -18.814323 -18.805513 -18.804015 -18.771893 -14.217413 -14.054710 -10.048676 -10.007372 -10.005853 -9.987831 -9.967445 -9.958855 -9.952057 -9.945697 -9.918140 -9.201160 -7.027329 -7.013566 -7.011981 -1.111803 -1.021672 -0.956217 -0.941014 -0.904502 -0.838923 -0.800404 -0.748035 -0.737301 -0.706692 -0.644627 -0.624657 -0.611879 -0.576203 -0.551802 -0.510825 -0.494392 -0.484807 -0.475319 -0.463306 -0.454500 -0.448661 -0.431811 -0.420075 -0.413794 -0.412385 -0.397852 -0.381076 -0.371326 -0.363701 -0.352729 -0.350929 -0.345658 -0.324779 -0.296430 -0.287791 -0.280540 -0.272606 -0.266066 -0.254263 -0.246530 -0.234000 -0.221077 -0.142890 -0.099371 -0.062830 -0.033718 -0.007856 0.034498 0.049202 0.063088 0.069151 0.073567 0.083564 0.099979 0.121227 0.129936 0.140976 0.142515 0.147304 0.157360 0.165043 0.165575 0.179708 0.192922 0.199290 0.209352 0.227545 0.229682 0.239812 0.246218 0.254002 0.262603 0.281603 0.282434 0.287299 0.290566 0.309339 0.311535 0.321326 0.340324 0.357902 0.358114 0.368212 0.373605 0.377557 0.388875 0.395269 0.413852 0.419256 0.437037 0.450813 0.471545 0.484047 0.501560 0.522570 0.530024 0.535242 0.553842 0.559402 0.576493 0.588591 0.598537 0.604073 0.638717 0.643470 0.663216 0.683790 0.685144 0.695350 0.697511 0.727028 0.731256 0.750291 0.776409 0.791090 0.811545 0.842413 0.845910 0.875524 0.905554 0.921909 0.926302 0.941961 0.993872 0.999929 1.014547 1.043393 1.045569 1.047450 1.057145 1.075536 1.104156 1.112424 1.137827 1.186772 1.230109 1.285854 1.346431 1.370797 1.417761 1.483906 1.569311 1.591065 1.715102 1.743247 5.860306 5.896371 5.921418 8.848203 22.210740 22.479010 22.499973 22.529414 22.587634 22.602194 22.647726 22.687463 22.748428 31.341435 31.504410 41.448588 41.454497 41.537322 41.553412 217.756578 137.016789 29.116324 29.116998 29.116721 29.116870 22.047097 22.044682 15.956859 15.955880 15.955581 15.953457 15.959223 15.953489 15.952705 15.953044 15.956628 21.398250 20.478645 20.497185 20.498742 2.474070 2.499400 2.767217 2.849138 1.889223 1.868732 2.226312 2.049232 1.830789 1.636963 2.202711 1.734600 1.509870 1.508538 1.913797 2.079375 1.758965 1.622318 1.629812 1.954529 2.138359 0.997158 1.677836 1.816315 2.040544 1.376119 2.016131 1.287427 1.426597 1.452611 1.413561 1.254773 2.270141 1.538275 1.493041 2.379356 2.407151 2.423518 2.397940 1.869100 2.593314 2.587716 1.653639 2.447061 1.960190 1.798472 2.741860 2.150494 1.726189 2.827979 1.090451 1.941720 1.268107 2.070037 1.618779 1.536190 2.575033 1.206691 2.112270 1.839702 1.726559 1.801962 1.124043 1.711816 1.529775 1.841845 1.922634 1.177818 1.972549 2.082504 1.390347 1.158746 1.961447 1.473164 2.294595 1.624514 1.251618 1.790528 1.435343 1.931666 2.306769 2.266555 1.514919 2.250517 1.730725 2.209241 2.773715 1.505237 2.545390 1.657732 1.992893 2.144225 2.437051 2.845548 1.640370 2.781333 2.023709 2.295377 2.856522 2.476206 2.799961 2.880904 2.146561 2.373027 2.515120 2.679186 2.717737 3.060720 2.512257 2.652346 2.562728 2.473390 2.379838 2.483569 2.462284 2.608578 3.137358 2.813638 2.663243 2.800623 2.740176 2.907777 2.944447 2.839105 2.840645 2.848537 2.987963 2.843524 2.460633 2.686901 2.624786 2.921369 3.039562 2.964871 2.999781 2.990484 3.549591 2.792079 2.769567 3.746334 3.296257 3.941709 4.869628 4.820741 5.205974 5.364282 16.517201 16.575955 16.509604 34.889052 57.413714 57.407079 57.406998 57.404313 57.407897 57.382734 57.391505 57.401797 57.383708 80.066056 80.070865 105.851640 105.853164 105.841119 105.838665 561.992886 1.213122763212D+03 PT1405.800S 2018-04-13T14:09:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O O N N C C C C C C C C C H H H H H H H H H 0.087164 -0.459589 -0.176602 -0.247369 -0.204301 -0.401760 0.041537 0.371340 0.190917 -0.325180 -0.284749 -0.481535 0.440270 -0.461502 -0.731355 0.111813 0.371421 0.226751 0.226736 0.280483 0.331641 0.234597 0.234593 0.236210 0.388471 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V|V|V|V|V|V|V|V|V|V -100.72222 -18.81432 -18.80551 -18.80401 -18.77189 -14.21741 -14.05471 -10.04868 -10.00737 -10.00585 -9.98783 -9.96744 -9.95886 -9.95206 -9.94570 -9.91814 -9.20116 -7.02733 -7.01357 -7.01198 -1.11180 -1.02167 -0.95622 -0.94101 -0.90450 -0.83892 -0.80040 -0.74803 -0.73730 -0.70669 -0.64463 -0.62466 -0.61188 -0.57620 -0.55180 -0.51083 -0.49439 -0.48481 -0.47532 -0.46331 -0.45450 -0.44866 -0.43181 -0.42007 -0.41379 -0.41239 -0.39785 -0.38108 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-0.31826 -0.18033 0.03410 0.16527 -0.09311 0.02305 0.14148 -0.17181 -0.05005 -0.17322 -0.31611 -0.05536 -0.00010 -0.00077 0.00281 -0.01244 -0.03103 0.07447 0.01192 -0.03295 -0.04802 0.00718 -0.03167 -0.01240 -0.02090 -0.00137 -0.00953 -0.00568 -0.01106 -0.00089 -0.00408 -0.00304 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22399 0.97510 1.00931 1.09855 0.91878 1.79908 1.78628 1.80174 0.22711 0.22852 0.22767 0.88197 0.71494 0.90718 0.83949 0.63299 0.95351 1.13235 0.85940 0.95146 0.89306 1.07979 1.09307 1.27372 0.31068 0.33465 0.52281 1.13276 0.85882 0.99153 0.93130 1.24514 0.98869 1.05376 0.37753 0.24774 0.37080 1.13272 0.85891 0.98186 0.94158 0.86208 1.35607 1.08115 0.18353 0.45859 0.41113 1.13255 0.85912 0.97852 0.85586 1.17073 1.18289 1.01572 0.31129 0.34265 0.37433 1.15913 0.83110 0.82243 0.74574 0.96605 1.00357 1.14171 0.10502 0.15808 0.44754 1.15965 0.83049 0.89073 0.65213 0.95100 0.98587 0.97468 0.09241 0.12631 0.31444 1.17440 0.81398 0.77057 0.30715 0.86675 0.93181 0.77269 -0.04909 -0.10509 0.17598 1.17425 0.81395 0.75295 0.36573 0.90474 0.80362 0.90084 -0.09641 -0.11565 0.24089 1.17430 0.81432 0.73279 0.62567 0.87499 0.80605 0.95649 0.06926 0.09238 0.19557 1.17426 0.81407 0.74453 0.52313 0.89906 0.93119 0.82474 -0.06014 0.15189 0.25969 1.17438 0.81388 0.75604 0.62459 0.91746 0.98158 0.71144 0.08484 0.21270 0.19252 1.17425 0.81397 0.74596 0.43964 0.89169 0.89872 0.84777 -0.07878 -0.38538 0.23738 1.17452 0.81373 0.74146 0.79157 0.91103 0.82145 0.78664 0.14915 -0.03279 0.23685 1.17421 0.81435 0.72225 0.70781 0.85261 0.93197 0.93421 0.11669 0.23547 0.22047 1.17461 0.81388 0.80205 0.23019 0.91879 0.79090 0.73888 0.14137 0.10909 0.17830 0.46696 0.16963 0.51249 0.25648 0.51249 0.25651 0.51159 0.20651 0.49951 0.16287 0.50853 0.25945 0.50854 0.25945 0.50845 0.25919 0.47091 0.13733 Mulliken charges: 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 Cl O O O O N N C C C C C C C C C H H H H H H H H H 0.029937 -0.450990 -0.198067 -0.267610 -0.223666 -0.380371 0.022296 0.340853 0.255102 -0.341829 -0.262410 -0.469435 0.414787 -0.393618 -0.710045 0.101946 0.363405 0.231035 0.231001 0.281900 0.337627 0.232021 0.232015 0.232353 0.391763 0.00000 1.29567184e+00 1.26634961e+00 4.43945386e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2933 3.2187 0.1128 4.6064 -92.0203 -109.7718 -99.2701 23.6757 0.3402 -0.0421 8.3338 -9.4177 1.0840 23.6757 0.3402 -0.0421 55.6634 -22.2338 19.5829 4.8255 -43.7739 6.2777 7.4521 -29.5544 8.4905 -1.9325 -3614.6268 -2132.1522 -114.1659 448.7039 -21.1330 151.5028 -16.8836 -30.8021 -11.6098 -966.6732 -663.5006 -353.0950 3.9512 -7.6772 12.5100 0 -1217.7544944 6.696E-9 2.238E-4 6.1959452,-7.0018638,0.8059186,17.6022902,0.2529299,-0.0312945 C01 [X(C9H9Cl1N2O4)] 1.2956718 1.2663496 0.0443945 @ -0.000050548 -0.000047634 -0.000001602 -0.000062061 -0.000470188 0.000039026 0.000123341 0.000133967 -0.000192895 0.000596421 -0.000114141 -0.000172485 -0.000034452 0.000451842 0.000067345 0.000359402 0.000406712 0.000018592 -0.000745939 -0.000472559 0.000517342 -0.000278199 0.000148527 -0.000032686 0.000040820 -0.000052672 -0.000133875 0.000158500 0.000101212 0.000015732 0.000117266 -0.000281159 0.000006719 0.000047555 0.000249738 -0.000012191 0.000434812 -0.000380612 0.000049185 -0.000169434 0.000495029 0.000017556 -0.000183191 -0.000035975 -0.000001738 -0.000597896 -0.000151117 -0.000179132 -0.000042093 0.000121281 -0.000003785 -0.000042604 -0.000102074 0.000035647 -0.000034418 -0.000105993 -0.000042425 0.000022309 -0.000014581 -0.000004842 0.000028117 0.000017933 -0.000000736 0.000041061 -0.000040569 0.000076131 0.000045776 -0.000037847 -0.000073229 0.000002098 0.000062583 0.000002749 0.000223355 0.000118295 0.000005596 235.56029999999987 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289371 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.56029999999987 0 1 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32613.inp" -scrdir="/scratch/" chk=000289371-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289371 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000775 0.000221 0.006086 0.001773 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.940945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.6763700597 186 432 186 63 63 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.56029999999987 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648271 0.000000 6.773842 4.568423 0.000000 6.826690 6.158968 2.276339 0.000000 2.985330 2.317152 6.257965 7.283124 0.000000 5.145834 6.379025 4.252700 2.626292 6.627623 0.000000 6.072315 4.864029 1.289248 1.314440 6.130907 2.965863 0.000000 4.089135 5.050767 3.703679 2.854816 5.281483 1.365204 2.542937 0.000000 4.614243 4.089481 2.375662 2.385171 4.919468 2.473981 1.458756 1.449760 0.000000 5.363745 7.515653 5.723954 3.971954 7.394487 1.472056 4.436120 2.513199 3.852196 0.000000 2.720360 4.857320 4.821204 4.280766 4.457769 2.436021 3.809206 1.433904 2.446193 2.940037 0.000000 4.119967 2.685435 2.736116 3.637633 3.687665 3.748224 2.443900 2.487887 1.407461 5.000973 2.807347 0.000000 2.845448 2.387841 4.146317 4.850604 2.461911 4.278442 3.767456 2.913354 2.470501 5.246172 2.476341 1.411216 0.000000 1.810022 3.753581 4.986978 5.065061 3.068067 3.713419 4.263584 2.470689 2.806612 4.334458 1.394445 2.418660 1.433695 0.000000 6.898287 8.831110 6.381936 4.284781 8.880925 2.468223 5.121427 3.782262 4.923905 1.537169 4.446709 6.216002 6.649730 5.838001 0.000000 3.246819 1.410396 5.009603 6.132265 1.251870 5.762679 4.937575 4.397481 3.812456 6.707160 3.855970 2.499905 1.484790 2.579392 8.128835 0.000000 6.055418 6.686808 3.794403 1.802279 7.247568 1.033954 2.536576 2.028970 2.602880 2.187100 3.336936 4.001393 4.813589 4.498333 2.587910 6.269215 0.000000 5.057781 7.587715 6.203768 4.609391 7.265468 2.123046 4.944070 2.833380 4.205873 1.109565 2.915131 5.211046 5.276123 4.239929 2.180573 6.682648 2.912473 0.000000 5.056537 7.586452 6.203071 4.609119 7.264202 2.123054 4.944165 2.832861 4.205430 1.109565 2.914193 5.210278 5.275001 4.238800 2.180579 6.681267 2.912690 1.785026 0.000000 2.783958 5.836230 5.811972 4.980071 5.129617 2.683174 4.716554 2.188429 3.446082 2.590176 1.091313 3.898281 3.451085 2.144478 4.119096 4.722431 3.703649 2.374468 2.373430 0.000000 5.005354 2.275626 2.351602 3.921531 3.943416 4.623249 2.611734 3.465362 2.153415 5.961614 3.899238 1.092000 2.164251 3.416164 7.077319 2.691803 4.695262 6.212542 6.211870 4.990255 0.000000 7.393023 9.006211 6.253692 4.101738 9.212681 2.745760 5.046802 4.056981 5.036673 2.192946 4.874768 6.367463 6.923388 6.230233 1.104511 8.397746 2.609441 3.106543 2.540170 4.669320 7.152959 0.000000 7.393953 9.007468 6.254636 4.102305 9.213823 2.745939 5.046955 4.057521 5.037257 2.193011 4.875450 6.368294 6.924410 6.231130 1.104497 8.399012 2.609441 2.540160 3.106586 4.669915 7.153761 1.791740 0.000000 7.299203 9.685184 7.465410 5.387315 9.534152 3.423357 6.195832 4.651806 5.897106 2.177750 5.078789 7.130439 7.423625 6.466200 1.103067 8.881515 3.672712 2.510107 2.510058 4.537555 8.043359 1.785538 1.785452 0.000000 5.129399 0.994150 5.464044 7.138356 2.369072 7.349551 5.836945 6.010057 5.082593 8.450198 5.715770 3.677233 3.243472 4.515921 9.792287 1.964389 7.677946 8.485438 8.484184 6.644866 3.231808 9.977933 9.979189 10.625220 0.000000 C9H9ClN2O4 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 0 0 0 0 0 0 235.56029999999987 AuxInfo=1/0/N:15,10,12,11,13,14,8,9,16,1,6,7,2,5,3,4/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:25ClOO1O1O1NNC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s6;s7s8;s6;s8;s9;s12;s1s11s13;s10;s2s5s13;s6;s10;s10;s11;s12;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6179550 0.3201535 0.2114618 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= 7021 NPrTT= 35873 LenC2= 6206 LenP2D= 20403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1217.30979584239 -1216.67525528086 0.634540561532 -1215.14692179314 1.528333487718 -1217.46253804170 -2.315616248558 -1217.61780291304 -0.155264871342 -1217.61558077925 0.002222133794 -1217.56005377085 0.055527008402 -1217.74824938178 -0.188195610939 -1217.75198222326 -0.003732841476 -1217.75417560204 -0.002193378774 -1217.75434018398 -0.000164581942 -1217.75439838632 -0.000058202348 -1217.75441015604 -0.000011769711 -1217.75442286876 -0.000012712720 -1217.75442716866 -0.000004299905 -1217.75449200512 -0.000064836460 -1217.75449142003 0.000000585087 -1217.75449197190 -0.000000551867 -1217.75449214247 -0.000000170571 -1217.75449232635 -0.000000183882 -1217.75449233063 -0.000000004275 -1217.75449233077 -0.000000000146 -1217.75449233081 -0.000000000036 -1217.75449233080 0.000000000006 -1217.75449233 24 1.213122899395e+03 -5.228699526371e+03 1.616145764585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509279. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.93D-15 1.28D-09 XBig12= 7.64D+02 1.99D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.93D-15 1.28D-09 XBig12= 6.28D+02 7.31D+00. 75 vectors produced by pass 2 Test12= 9.93D-15 1.28D-09 XBig12= 2.28D+00 1.76D-01. 75 vectors produced by pass 3 Test12= 9.93D-15 1.28D-09 XBig12= 2.70D-03 6.65D-03. 63 vectors produced by pass 4 Test12= 9.93D-15 1.28D-09 XBig12= 1.38D-06 1.31D-04. 18 vectors produced by pass 5 Test12= 9.93D-15 1.28D-09 XBig12= 1.27D-10 1.95D-06. 2 vectors produced by pass 6 Test12= 9.93D-15 1.28D-09 XBig12= 5.24D-14 3.52D-08. 1 vectors produced by pass 7 Test12= 9.93D-15 1.28D-09 XBig12= 1.53D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.642 -5.228 180.768 0.006 0.012 61.545 499.444 -26.803 433.062 0.018 0.059 93.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.600S 2018-04-13T14:15:00.000+02:00 -100.72220 -18.81433 -18.80551 -18.80402 -18.77189 -14.21741 -14.05470 -10.04868 -10.00737 -10.00584 -9.98783 -9.96745 -9.95885 -9.95206 -9.94569 -9.91815 -9.20114 -7.02731 -7.01354 -7.01196 -1.11180 -1.02167 -0.95621 -0.94101 -0.90450 -0.83892 -0.80040 -0.74803 -0.73730 -0.70669 -0.64462 -0.62466 -0.61188 -0.57620 -0.55180 -0.51082 -0.49439 -0.48481 -0.47532 -0.46330 -0.45450 -0.44866 -0.43181 -0.42007 -0.41379 -0.41239 -0.39785 -0.38108 -0.37133 -0.36371 -0.35273 -0.35093 -0.34566 -0.32478 -0.29643 -0.28778 -0.28054 -0.27260 -0.26607 -0.25426 -0.24653 -0.23400 -0.22108 -0.14289 -0.09937 -0.06283 -0.03371 -0.00785 0.03450 0.04920 0.06308 0.06915 0.07356 0.08356 0.09997 0.12122 0.12994 0.14097 0.14251 0.14730 0.15736 0.16505 0.16557 0.17970 0.19292 0.19929 0.20935 0.22752 0.22967 0.23983 0.24620 0.25398 0.26261 0.28161 0.28243 0.28728 0.29054 0.30937 0.31152 0.32132 0.34034 0.35790 0.35812 0.36822 0.37360 0.37759 0.38888 0.39529 0.41386 0.41925 0.43704 0.45083 0.47155 0.48405 0.50155 0.52256 0.53004 0.53525 0.55385 0.55941 0.57651 0.58860 0.59855 0.60408 0.63873 0.64347 0.66323 0.68379 0.68514 0.69536 0.69749 0.72703 0.73126 0.75029 0.77641 0.79109 0.81154 0.84241 0.84592 0.87552 0.90553 0.92192 0.92631 0.94198 0.99389 0.99992 1.01455 1.04339 1.04557 1.04744 1.05714 1.07555 1.10414 1.11241 1.13782 1.18679 1.23013 1.28585 1.34642 1.37081 1.41777 1.48392 1.56932 1.59108 1.71511 1.74324 5.86029 5.89639 5.92138 8.84821 22.21074 22.47901 22.49997 22.52942 22.58763 22.60219 22.64773 22.68746 22.74843 31.34143 31.50442 41.44859 41.45450 41.53732 41.55341 217.75660 1-A. Mulliken charges: 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 Cl O O O O N N C C C C C C C C C H H H H H H H H H 0.029890 -0.450973 -0.198054 -0.267599 -0.223665 -0.380343 0.022272 0.340930 0.255033 -0.341905 -0.262318 -0.469471 0.414463 -0.393372 -0.710115 0.101948 0.363402 0.231049 0.231024 0.281932 0.337645 0.232044 0.232039 0.232379 0.391766 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 15 16 Cl O O O O N N C C C C C C C C C 0.029890 -0.059207 -0.198054 -0.267599 -0.223665 -0.016941 0.022272 0.340930 0.255033 0.120167 0.019614 -0.131826 0.414463 -0.393372 -0.013653 0.101948 0.00000 -1.21141762e+00 -1.34817996e+00 -9.49414473e-04 2.27641638e+02 -5.22815310e+00 1.80767920e+02 5.84223092e-03 1.20837742e-02 6.15445213e+01 -9.3605 -3.2938 -2.9288 -0.0018 -0.0017 0.0013 24.7050 37.0810 61.1088 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5283 37.0774 61.1039 84.0884 110.1871 112.8795 163.7113 166.1227 204.1472 219.1530 260.2841 269.2582 305.3725 324.2308 335.4151 367.9447 387.3313 448.0618 468.9527 531.0279 566.6829 598.6592 612.0506 640.0403 659.4216 676.7964 711.8536 715.3367 749.2348 768.9282 811.5962 816.9382 855.7565 908.8958 954.2619 972.4739 1010.5915 1072.1496 1080.7441 1136.5765 1139.8846 1148.7513 1191.6661 1254.6893 1272.5947 1273.2991 1308.0810 1329.6494 1357.4065 1380.5947 1403.9640 1450.8102 1457.0657 1478.0626 1481.5251 1492.3206 1512.4655 1560.7687 1629.6652 1652.2213 2956.7005 2995.2538 3001.1036 3092.5706 3102.1815 3190.5976 3195.2179 3330.4443 3538.5366 14.0707 5.4545 7.2633 3.7298 4.0844 3.2705 9.3072 2.6768 12.4371 4.6644 1.3798 6.8601 6.1479 11.7774 7.0432 5.5222 9.3991 3.1742 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