Gaussian 09 GINC-KIMIK2029 CBGUSER 000290234 EM64L-G09RevD.01 12-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 251.09139999999985 0 1 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27564.inp" -scrdir="/scratch/" chk=000290234.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 000290234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 14 15 11 13 13 15 14 15 7 8 16 17 9 18 19 11 12 10 20 21 11 22 23 13 14 1.7131 1.7084 1.7578 1.7429 1.3513 1.3643 1.3535 1.3768 1.5402 1.4931 1.1113 1.1107 1.5352 1.1064 1.1082 1.3635 1.4513 1.542 1.1057 1.1079 1.4804 1.1128 1.1099 1.4309 1.4087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 11 13 14 7 7 7 8 8 16 6 6 6 9 9 18 6 6 11 7 7 7 10 10 20 9 9 9 11 11 22 3 3 8 8 8 13 3 3 4 1 1 5 2 2 4 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 12 12 10 20 21 20 21 21 11 22 23 22 23 23 8 10 10 13 14 14 4 12 12 5 12 12 4 5 5 91.7108 114.7194 117.3761 111.7835 110.3813 108.9789 109.1919 110.3631 105.9807 112.4562 109.4849 109.3145 109.8819 109.4228 106.0775 122.7142 124.6702 112.6127 111.3324 110.0942 109.7269 109.7722 109.4997 106.2862 109.6837 109.9481 109.7611 109.8971 111.6086 105.8777 112.8442 121.1669 125.9889 111.9691 133.0441 114.9823 124.4019 110.844 124.7525 116.7298 121.0303 122.2368 117.535 116.5462 125.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 11 11 15 15 13 13 15 15 14 14 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 6 18 18 18 19 19 19 6 6 12 12 6 6 11 11 7 7 7 20 20 20 21 21 21 9 9 22 22 23 23 8 8 14 14 8 8 13 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 13 13 13 13 15 15 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 10 4 12 3 12 2 5 1 12 2 4 9 18 19 9 18 19 9 18 19 11 12 11 12 11 12 10 20 21 10 20 21 10 20 21 3 10 3 10 13 14 13 14 11 22 23 11 22 23 11 22 23 3 8 3 8 3 8 3 4 3 4 1 5 1 5 0.6516 -179.4191 179.7882 0.2337 -179.1432 0.35 -179.6808 0.6463 178.9637 -0.3999 179.6934 -0.6309 40.1572 162.6085 -81.5878 -81.5872 40.8641 156.6677 162.4137 -75.135 40.6686 -10.5502 170.1231 111.8767 -67.4499 -132.0104 48.6629 -59.9375 178.086 61.4441 177.8356 55.859 -60.7828 61.746 -60.2306 -176.8724 179.2523 -0.6729 -1.3476 178.7272 -179.0885 1.7475 1.5252 -177.6388 46.2092 -74.7454 169.1731 168.3722 47.4176 -68.6639 -75.3048 163.7406 47.6591 162.6176 -17.4629 -76.3969 103.5226 40.7523 -139.3281 -1.0118 179.4356 178.3142 -1.2383 1.045 -179.6182 -178.0998 1.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 34266 LenC2= 6191 LenP2D= 20039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00557 0.01161 0.01309 0.01507 0.01657 0.01699 0.01791 0.02099 0.02152 0.02444 0.02844 0.02951 0.04205 0.04308 0.04844 0.05271 0.05751 0.05789 0.05993 0.07358 0.07931 0.08135 0.09087 0.09150 0.09398 0.11402 0.12166 0.17549 0.18564 0.19574 0.23720 0.24697 0.24999 0.25001 0.25176 0.25356 0.26268 0.27531 0.27694 0.28029 0.29111 0.29288 0.30100 0.32310 0.32428 0.32536 0.32617 0.32691 0.32801 0.32838 0.32992 0.33068 0.33588 0.35681 0.37822 0.39502 0.45580 0.48606 0.50839 0.51529 0.53132 0.57520 RFO step: Lambda=-2.80244335D-06. 1 2 3 0.00188716 0.00000301 0.00000000 0.00000252 0.00000108 0.00000108 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 A41 A42 A43 A44 A45 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.45106 3.41049 3.44975 3.39645 2.55523 2.54511 2.53020 2.56347 2.92622 2.87368 2.09443 2.08717 2.92021 2.08890 2.09450 2.61747 2.74653 2.93061 2.08871 2.09253 2.84597 2.09696 2.09148 2.73208 2.68827 1.55825 1.99631 2.04798 1.95161 1.91963 1.91789 1.90681 1.91849 1.84648 1.95062 1.90669 1.91079 1.92648 1.90192 1.86534 2.11072 2.21422 1.95824 1.93036 1.93076 1.91099 1.90943 1.90967 1.87162 1.92022 1.91694 1.92703 1.91392 1.92890 1.85586 1.98549 2.09273 2.20495 1.97491 2.35065 1.95762 2.14223 1.94777 2.19318 2.01303 2.11107 2.15906 2.03983 2.03126 2.21208 0.00481 -3.13221 -3.14034 0.00440 -3.13625 0.00174 -3.13808 0.01129 3.12947 -0.00436 3.13909 -0.01025 0.78266 2.91975 -1.32626 -1.33914 0.79796 2.83513 2.91811 -1.22798 0.80919 -0.23676 2.90215 1.89242 -1.25186 -2.37187 0.76705 -1.09547 3.06929 1.01026 3.06198 0.94355 -1.11548 1.01860 -1.09983 3.12433 3.12661 -0.01990 -0.01266 3.12401 -3.12300 0.02438 0.01611 -3.11970 0.79606 -1.31232 2.92973 2.92706 0.81868 -1.22246 -1.31044 2.86436 0.82322 2.86970 -0.26669 -1.30329 1.84350 0.73714 -2.39926 -0.01236 3.13249 3.12480 -0.01354 0.01713 -3.13264 -3.11872 0.01469 -0.00032 -0.00058 0.00001 -0.00007 0.00007 -0.00006 0.00025 -0.00006 0.00018 0.00014 -0.00003 -0.00005 0.00002 0.00004 0.00002 0.00055 0.00024 0.00002 0.00003 0.00006 0.00022 -0.00003 0.00005 0.00010 0.00007 0.00001 0.00008 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00020 -0.00018 0.00006 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00008 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00004 0.00011 -0.00016 -0.00002 0.00000 0.00002 -0.00008 0.00014 -0.00006 -0.00005 0.00011 -0.00006 0.00010 -0.00011 0.00001 0.00004 0.00001 -0.00006 -0.00002 0.00008 0.00004 0.00019 -0.00014 -0.00012 -0.00002 -0.00019 0.00014 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00005 0.00003 0.00008 0.00005 0.00006 0.00003 0.00000 0.00004 0.00001 0.00005 0.00006 -0.00005 0.00004 -0.00006 -0.00067 -0.00010 0.00013 0.00033 -0.00004 0.00005 0.00031 -0.00009 0.00019 0.00001 -0.00007 0.00006 -0.00001 0.00001 -0.00002 0.00023 0.00013 -0.00003 0.00002 -0.00001 0.00024 0.00000 -0.00001 -0.00013 0.00005 -0.00009 -0.00005 0.00000 0.00023 0.00019 -0.00025 0.00006 -0.00018 -0.00008 0.00018 -0.00016 -0.00001 0.00001 -0.00009 0.00006 0.00023 -0.00008 -0.00015 -0.00008 -0.00009 0.00012 -0.00007 -0.00001 0.00014 -0.00008 -0.00005 0.00011 0.00002 -0.00001 0.00001 0.00010 0.00025 -0.00035 0.00013 -0.00024 0.00012 -0.00007 0.00002 0.00005 0.00000 0.00019 -0.00018 -0.00002 -0.00006 0.00008 -0.00027 0.00019 0.00011 0.00025 0.00050 0.00034 0.00222 -0.00137 -0.00006 -0.00074 -0.00198 0.00160 -0.00159 -0.00156 -0.00159 -0.00195 -0.00193 -0.00196 -0.00182 -0.00180 -0.00183 0.00172 0.00166 0.00216 0.00210 0.00200 0.00194 0.00016 0.00036 0.00018 0.00023 0.00044 0.00025 0.00021 0.00041 0.00022 0.00016 -0.00033 0.00021 -0.00028 0.00004 -0.00046 -0.00001 -0.00051 0.00122 0.00127 0.00123 0.00100 0.00106 0.00101 0.00112 0.00118 0.00113 -0.00169 -0.00117 -0.00179 -0.00127 -0.00177 -0.00125 -0.00019 -0.00005 0.00019 0.00033 -0.00034 0.00038 -0.00084 -0.00012 -0.00030 -0.00203 -0.00073 -0.00140 0.00021 -0.00009 -0.00002 0.00032 0.00015 0.00020 0.00009 -0.00020 0.00004 0.00008 0.00012 0.00040 0.00022 0.00015 0.00006 0.00019 -0.00005 -0.00005 0.00015 0.00040 -0.00013 0.00024 0.00029 0.00014 -0.00040 -0.00049 0.00059 0.00009 0.00025 -0.00003 -0.00024 0.00016 0.00018 -0.00053 0.00051 -0.00006 -0.00022 0.00044 -0.00022 0.00073 -0.00004 -0.00030 -0.00020 0.00005 -0.00028 0.00076 0.00028 -0.00077 -0.00004 0.00022 -0.00048 0.00003 -0.00020 0.00018 -0.00037 0.00020 0.00017 0.00002 0.00031 -0.00033 0.00013 -0.00014 -0.00003 0.00046 -0.00023 -0.00021 0.00253 0.00002 -0.00258 -0.00208 0.00086 0.00029 0.00109 -0.00125 -0.00377 0.00125 -0.00180 0.00053 0.00307 0.00235 0.00247 0.00356 0.00284 0.00296 0.00353 0.00281 0.00293 -0.00387 -0.00374 -0.00469 -0.00455 -0.00453 -0.00440 0.00077 0.00056 0.00110 0.00111 0.00089 0.00144 0.00118 0.00096 0.00151 -0.00215 0.00055 -0.00227 0.00043 0.00050 0.00131 0.00063 0.00144 -0.00377 -0.00438 -0.00351 -0.00347 -0.00408 -0.00321 -0.00389 -0.00450 -0.00363 0.00632 0.00347 0.00712 0.00427 0.00664 0.00379 0.00128 0.00180 0.00066 0.00118 0.00252 -0.00277 0.00332 -0.00197 -0.00097 -0.00212 -0.00060 -0.00107 0.00016 -0.00004 0.00029 0.00023 0.00034 0.00021 0.00002 -0.00014 0.00004 0.00009 0.00010 0.00063 0.00035 0.00013 0.00007 0.00018 0.00018 -0.00005 0.00014 0.00027 -0.00007 0.00015 0.00024 0.00015 -0.00016 -0.00030 0.00035 0.00015 0.00007 -0.00011 -0.00006 -0.00001 0.00017 -0.00051 0.00042 0.00000 0.00001 0.00036 -0.00037 0.00065 -0.00013 -0.00018 -0.00027 0.00004 -0.00014 0.00068 0.00023 -0.00066 -0.00003 0.00021 -0.00046 0.00012 0.00005 -0.00017 -0.00024 -0.00005 0.00029 -0.00004 0.00033 -0.00028 0.00013 0.00005 -0.00021 0.00044 -0.00029 -0.00013 0.00227 0.00022 -0.00246 -0.00183 0.00135 0.00062 0.00331 -0.00263 -0.00383 0.00050 -0.00378 0.00213 0.00148 0.00079 0.00088 0.00161 0.00091 0.00100 0.00171 0.00101 0.00110 -0.00216 -0.00207 -0.00254 -0.00245 -0.00254 -0.00245 0.00093 0.00092 0.00128 0.00134 0.00133 0.00169 0.00138 0.00138 0.00174 -0.00199 0.00022 -0.00207 0.00014 0.00054 0.00085 0.00062 0.00093 -0.00255 -0.00310 -0.00228 -0.00247 -0.00302 -0.00220 -0.00277 -0.00332 -0.00250 0.00463 0.00230 0.00533 0.00300 0.00487 0.00254 0.00109 0.00175 0.00085 0.00151 0.00217 -0.00239 0.00248 -0.00208 3.45009 3.40837 3.44915 3.39539 2.55539 2.54507 2.53049 2.56370 2.92655 2.87388 2.09446 2.08703 2.92025 2.08899 2.09460 2.61810 2.74688 2.93073 2.08878 2.09270 2.84615 2.09691 2.09162 2.73235 2.68820 1.55840 1.99655 2.04813 1.95145 1.91933 1.91824 1.90695 1.91856 1.84638 1.95055 1.90668 1.91096 1.92596 1.90234 1.86534 2.11073 2.21458 1.95787 1.93101 1.93064 1.91081 1.90916 1.90971 1.87148 1.92090 1.91716 1.92637 1.91390 1.92910 1.85540 1.98561 2.09279 2.20478 1.97466 2.35060 1.95791 2.14218 1.94810 2.19290 2.01316 2.11112 2.15884 2.04027 2.03097 2.21194 0.00708 -3.13200 3.14038 0.00257 -3.13490 0.00237 -3.13477 0.00867 3.12564 -0.00386 3.13531 -0.00811 0.78414 2.92054 -1.32538 -1.33753 0.79887 2.83613 2.91982 -1.22697 0.81030 -0.23892 2.90008 1.88988 -1.25431 -2.37441 0.76459 -1.09454 3.07020 1.01153 3.06332 0.94487 -1.11379 1.01999 -1.09845 3.12606 3.12462 -0.01968 -0.01473 3.12415 -3.12245 0.02523 0.01674 -3.11877 0.79351 -1.31542 2.92745 2.92459 0.81566 -1.22465 -1.31322 2.86104 0.82073 2.87433 -0.26439 -1.29796 1.84650 0.74201 -2.39672 -0.01127 3.13424 3.12565 -0.01203 0.01930 -3.13503 -3.11624 0.01261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000101 0.008461 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.816287e-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 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 14 15 11 13 13 15 14 15 7 8 16 17 9 18 19 11 12 10 20 21 11 22 23 13 14 1.8262 1.8048 1.8255 1.7973 1.3522 1.3468 1.3389 1.3565 1.5485 1.5207 1.1083 1.1045 1.5453 1.1054 1.1084 1.3851 1.4534 1.5508 1.1053 1.1073 1.506 1.1097 1.1068 1.4458 1.4226 -DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 11 13 14 7 7 7 8 8 16 6 6 6 9 9 18 6 6 11 7 7 7 10 10 20 9 9 9 11 11 22 3 3 8 8 8 13 3 3 4 1 1 5 2 2 4 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 12 12 10 20 21 20 21 21 11 22 23 22 23 23 8 10 10 13 14 14 4 12 12 5 12 12 4 5 5 89.2814 114.3801 117.3409 111.819 109.9867 109.887 109.252 109.9214 105.7957 111.7621 109.245 109.4805 110.379 108.9719 106.8762 120.9355 126.8656 112.1987 110.6013 110.6247 109.4915 109.4021 109.4162 107.2361 110.0206 109.8323 110.4109 109.6598 110.5176 106.3332 113.7601 119.9048 126.3344 113.1538 134.6821 112.1635 122.7405 111.599 125.6601 115.3383 120.9555 123.7048 116.8736 116.3824 126.7426 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 13 13 11 11 15 15 13 13 15 15 14 14 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 6 18 18 18 19 19 19 6 6 12 12 6 6 11 11 7 7 7 20 20 20 21 21 21 9 9 22 22 23 23 8 8 14 14 8 8 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 11 11 13 13 13 13 15 15 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 8 10 4 12 3 12 2 5 1 12 2 4 9 18 19 9 18 19 9 18 19 11 12 11 12 11 12 10 20 21 10 20 21 10 20 21 3 10 3 10 13 14 13 14 11 22 23 11 22 23 11 22 23 3 8 3 8 3 8 3 4 3 4 1 5 1 0.2756 -179.4624 180.0719 0.2521 -179.6939 0.0999 -179.7987 0.6471 179.3053 -0.25 179.8569 -0.5871 44.8429 167.2896 -75.9889 -76.7271 45.7195 162.441 167.1952 -70.3582 46.3633 -13.5653 166.281 108.4275 -71.7262 -135.8979 43.9484 -62.7657 175.8571 57.8834 175.4384 54.0612 -63.9125 58.3616 -63.0156 179.0107 179.1418 -1.1401 -0.7254 178.9926 -178.9345 1.3967 0.9231 -178.7457 45.6111 -75.1904 167.8612 167.7083 46.9068 -70.0415 -75.0829 164.1156 47.1673 164.4219 -15.2804 -74.6729 105.6248 42.2349 -137.4674 -0.7081 179.4785 179.0376 -0.7758 0.9814 -179.4873 -178.6898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 251.09139999999985 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232712 0.000000 5.332529 5.376160 0.000000 4.513089 2.633442 2.743162 0.000000 2.617805 2.629944 4.473437 2.441501 0.000000 3.146675 6.979940 4.050961 5.039628 4.613926 0.000000 4.644739 8.335718 4.573983 6.179701 6.082501 1.540236 0.000000 3.307689 5.877805 2.609539 3.682804 3.821907 1.493067 2.511653 0.000000 5.634435 8.627916 4.123473 6.235333 6.640500 2.556460 1.535176 2.848621 0.000000 5.792272 7.819440 2.823943 5.269242 6.181676 3.040906 2.541013 2.534319 1.541980 0.000000 4.644009 6.355899 1.757766 3.846511 4.726720 2.507739 2.825635 1.363473 2.471229 1.480376 0.000000 2.721684 4.446284 2.619156 2.465395 2.418858 2.607806 3.897075 1.451269 4.276896 3.772282 2.342415 0.000000 4.003916 3.861933 1.742861 1.351319 2.739444 3.817078 4.863697 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79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74383 1.22401 0.97489 1.00874 1.09890 0.90007 1.80267 1.78465 1.80131 0.22635 0.22808 0.22734 0.93270 0.70086 0.90590 0.89232 0.53851 0.93311 0.74384 1.22401 0.97480 1.00910 1.10140 0.89483 1.78292 1.80399 1.80153 0.22807 0.22634 0.22736 0.68011 0.94927 0.90835 0.50817 0.91829 0.93365 0.74105 1.22733 0.97819 1.00592 1.09178 0.84692 1.79062 1.79948 1.80701 0.21136 0.20964 0.20898 0.60810 0.72794 0.81618 0.24764 0.47891 0.82120 1.15971 0.83035 0.88388 0.74160 0.94141 1.12670 0.86827 -0.11762 0.17666 0.26915 1.15973 0.83034 0.88535 0.72067 1.01873 1.04071 0.87301 0.00589 0.06162 0.28195 1.17422 0.81419 0.72134 0.64089 0.87288 0.89181 0.92809 0.08228 0.14926 0.22243 1.17427 0.81425 0.72104 0.63234 0.86823 0.88965 0.90789 0.10740 0.13325 0.18382 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-1652.0892 -153.1093 -15.5130 -16.6266 -1.2028 -14.5917 -16.1298 -12.0901 -1028.1867 -744.6754 -301.2234 -3.4118 -9.0511 -2.0950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.09139999999985 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354140 0.000000 5.519593 5.465178 0.000000 4.602414 2.696015 2.772637 0.000000 2.687134 2.696867 4.512987 2.416608 0.000000 3.307056 7.147647 4.156300 5.114288 4.702990 0.000000 4.806219 8.478897 4.650476 6.231247 6.153496 1.548486 0.000000 3.425663 5.989446 2.699745 3.714807 3.843319 1.520684 2.541791 0.000000 5.808259 8.786738 4.213655 6.310123 6.720491 2.561275 1.545307 2.897839 0.000000 5.958256 7.950923 2.888259 5.325870 6.234996 3.060624 2.545476 2.580413 1.550810 0.000000 4.782909 6.464919 1.825528 3.880268 4.751215 2.529148 2.836173 1.385106 2.504459 1.506024 0.000000 2.833974 4.555870 2.689542 2.489556 2.435230 2.660222 3.934010 1.453399 4.330287 3.812707 2.356285 0.000000 4.109838 3.934001 1.797326 1.352170 2.720358 3.884663 4.912547 2.419711 4.961905 4.018523 2.545709 1.445753 0.000000 1.826222 3.945425 3.990227 2.779379 1.338925 3.372386 4.845489 2.654015 5.494067 5.174293 3.758214 1.422573 2.380271 0.000000 3.959873 1.804755 3.974260 1.346816 1.356532 5.360251 6.677599 4.185949 7.001450 6.232918 4.731579 2.751453 2.268426 2.302453 0.000000 3.193189 7.339083 4.705698 5.465637 4.834767 1.108327 2.190758 2.156922 2.951173 3.668691 3.169032 3.048099 4.313359 3.530194 5.594887 0.000000 2.789467 7.088580 4.788954 5.329638 4.533705 1.104485 2.186609 2.162622 3.504447 3.963339 3.326979 2.891178 4.231587 3.229516 5.364806 1.764855 0.000000 5.155856 9.319461 5.718332 7.188391 6.868973 2.179011 1.105397 3.478117 2.190788 3.508560 3.896664 4.799308 5.892868 5.533207 7.526962 2.430619 2.583914 0.000000 5.175532 8.636103 4.774706 6.387537 6.396574 2.184257 1.108360 2.921882 2.174876 2.760171 3.088201 4.220385 5.100439 5.140706 6.865685 3.086734 2.436047 1.778121 0.000000 6.817827 9.836113 5.052221 7.316374 7.797510 3.521322 2.193840 3.959054 1.105295 2.183008 3.448797 5.397118 5.970302 6.567321 8.056817 3.904211 4.352150 2.503196 2.540012 0.000000 5.795739 8.822566 4.470841 6.419624 6.748659 2.784999 2.180833 3.134838 1.107317 2.184691 2.873839 4.459138 5.113675 5.541641 7.060575 2.750224 3.835589 2.549657 3.090684 1.781333 0.000000 6.519156 8.352713 3.240868 5.727073 6.734949 3.641802 2.918217 3.202376 2.191812 1.109663 2.150336 4.362741 4.472609 5.714623 6.676243 4.441308 4.349475 3.874514 2.697908 2.440097 3.089674 0.000000 6.745056 8.288257 3.002086 5.622850 6.798162 3.978081 3.500715 3.375372 2.197068 1.106762 2.159038 4.448533 4.404615 5.835301 6.647291 4.401464 4.956188 4.355009 3.815811 2.594770 2.450754 1.773988 0.000000 0.7271822 0.2870759 0.2077286 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 34266 LenC2= 6153 LenP2D= 19860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1812.29956005425 -1812.28517166633 0.014388387917 -1812.59640809112 -0.311236424788 -1812.60164235732 -0.005234266206 -1812.62011845047 -0.018476093141 -1812.62210967418 -0.001991223718 -1812.62221803927 -0.000108365088 -1812.62224422937 -0.000026190095 -1812.62224549192 -0.000001262553 -1812.62218650660 0.000058985314 -1812.62218676891 -0.000000262303 -1812.62218667747 0.000000091441 -1812.62218681062 -0.000000133150 -1812.62218681573 -0.000000005114 -1812.62218681616 -0.000000000434 -1812.62218681616 0.000000000006 -1812.62218681622 -0.000000000064 -1812.62218682 17 1.807340279093e+03 -6.856001742867e+03 1.948752783296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36931166e+00 6.64361505e-02 -4.06625371e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008091691 0.045875099 0.002386068 0.040524439 -0.006974261 0.000147046 0.003336645 -0.044735283 -0.000489547 0.008726604 0.003725658 0.000467355 0.000666059 -0.007324889 -0.000179078 -0.007342671 0.012092857 -0.000263401 -0.005098691 0.004821870 -0.002924279 0.013869002 0.017261295 0.000960240 -0.006577355 -0.000296099 0.003662708 -0.013833187 -0.007634805 -0.001750169 -0.006630914 0.002710572 -0.000449967 -0.011743760 -0.001491212 -0.000554260 0.018367457 0.015278755 0.000348051 0.023615523 -0.039479185 -0.001907277 -0.050724148 0.008620357 -0.000267987 -0.000937273 -0.000042974 -0.002181052 -0.001087477 -0.001910457 0.003492016 0.000353787 0.000037066 -0.000095140 0.000143657 -0.001425008 -0.000165832 0.000011129 -0.000648063 -0.000555294 0.001291490 0.000101601 -0.000032688 -0.000147728 0.000488718 0.001478277 0.001309101 0.000948387 -0.001125789 0.050724148 0.013537959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1812.63668800199 -1812.63676369847 -0.000075696481 -1812.63676281340 0.000000885068 -1812.63676426600 -0.000001452599 -1812.63664759666 0.000116669341 -1812.63664771994 -0.000000123276 -1812.63664734522 0.000000374719 -1812.63664791459 -0.000000569370 -1812.63664792544 -0.000000010854 -1812.63664792576 -0.000000000313 -1812.63664792581 -0.000000000060 -1812.63664792583 -0.000000000019 -1812.63664793 12 1.806657441418e+03 -6.810439696914e+03 1.926368987821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V -100.724496 -100.714686 -88.141418 -14.045841 -14.044487 -10.040490 -10.032951 -10.005909 -9.967225 -9.965465 -9.946816 -9.932154 -9.920862 -9.917824 -9.913972 -9.203460 -9.193643 -7.742958 -7.029250 -7.019842 -7.015960 -7.014714 -7.006005 -7.004516 -5.764931 -5.760434 -5.754034 -0.963507 -0.874554 -0.840950 -0.798742 -0.779659 -0.759298 -0.730818 -0.689655 -0.682431 -0.619468 -0.597112 -0.585926 -0.557019 -0.514893 -0.498181 -0.466982 -0.451217 -0.437081 -0.423344 -0.406836 -0.403809 -0.401616 -0.385366 -0.373794 -0.370874 -0.352455 -0.346087 -0.338253 -0.313762 -0.309116 -0.302457 -0.286302 -0.284784 -0.284014 -0.281357 -0.278499 -0.255276 -0.238468 -0.221797 -0.102431 -0.090662 -0.054606 -0.028097 -0.021448 -0.010268 0.035080 0.057830 0.075314 0.087816 0.100285 0.104457 0.126792 0.137135 0.141096 0.154843 0.162217 0.167447 0.169388 0.175511 0.187244 0.193350 0.202899 0.213615 0.228695 0.238106 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15.954119 15.953869 15.957032 15.956972 15.958385 15.958162 21.398208 21.398164 18.392157 20.479015 20.478361 20.497032 20.498137 20.497239 20.498850 17.453876 17.459876 17.470798 1.852035 2.123135 1.782870 2.323713 2.852948 1.699823 1.941703 1.821122 1.770805 1.964181 2.035261 1.635731 1.523346 1.594003 1.408291 1.597300 1.542847 1.244334 1.327922 1.102637 1.813351 1.671636 1.498175 1.160300 1.496457 1.535056 1.814832 1.362868 1.522450 1.165435 1.502833 2.002555 2.295855 1.929827 2.260178 2.381964 1.783828 2.082438 1.607001 1.844104 1.897650 2.696290 1.779564 2.463008 2.817515 2.548637 2.078791 1.244527 1.063036 1.350875 1.277673 1.261698 1.358316 1.049768 1.555608 1.368040 1.216748 1.757361 1.798708 1.480230 1.465577 1.378490 1.541634 1.287775 1.533812 1.573389 1.326350 1.554421 1.460236 1.415112 1.315631 1.463511 2.065661 1.526777 1.604843 1.852376 2.041402 2.286147 1.483899 2.405967 1.978702 2.579721 2.019074 2.107489 2.321852 2.870257 2.383433 1.861133 2.064674 2.306476 2.166320 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74386 1.22398 0.97520 1.00924 1.09753 0.91125 1.80259 1.78288 1.80155 0.22684 0.22890 0.22772 0.92607 0.66955 0.90422 0.92769 0.57864 0.95750 0.74386 1.22398 0.97508 1.00947 1.10015 0.90519 1.78173 1.80358 1.80175 0.22876 0.22680 0.22768 0.65709 0.93902 0.90724 0.55003 0.93744 0.95517 0.74109 1.22727 0.97900 1.00564 1.09556 0.86232 1.78993 1.79759 1.80726 0.21169 0.21024 0.20924 0.59557 0.69897 0.81474 0.28654 0.48895 0.84327 1.15970 0.83035 0.88525 0.73441 0.94150 1.13370 0.86882 -0.13125 0.16506 0.26764 1.15967 0.83040 0.88377 0.70365 1.02947 1.04794 0.87829 -0.01210 0.03542 0.27836 1.17424 0.81419 0.72237 0.64801 0.86458 0.88462 0.93156 0.08791 0.15219 0.21760 1.17428 0.81427 0.72147 0.63660 0.86505 0.88881 0.90482 0.10641 0.13483 0.17496 1.17433 0.81383 0.74757 0.40158 0.88603 0.90960 0.80689 -0.13049 -0.28939 0.18548 1.17429 0.81428 0.72297 0.63041 0.90036 0.84750 0.90821 0.18833 0.04891 0.17801 1.17424 0.81422 0.72245 0.65696 0.84414 0.90928 0.92913 0.05647 0.15362 0.18858 1.17447 0.81379 0.73409 0.78373 0.88424 0.86312 0.79945 0.05558 -0.00462 0.31538 1.17429 0.81387 0.75097 0.38442 0.92737 0.87947 0.81941 -0.14342 -0.27082 0.21942 1.17436 0.81389 0.74885 0.66125 0.88178 0.88316 0.80966 0.01742 0.18342 0.25536 1.17443 0.81393 0.74292 0.75789 0.90464 0.81117 0.80814 0.13193 0.03286 0.23004 1.17435 0.81431 0.76430 0.54821 0.83278 0.87395 0.83442 0.03544 0.29875 0.22258 0.51032 0.25491 0.51016 0.24671 0.51405 0.26576 0.51285 0.27598 0.51432 0.26644 0.51283 0.27061 0.50840 0.25415 0.51021 0.25114 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 Cl Cl S N N C C C C C C C C C C H H H H H H H H 0.004804 0.025978 0.335147 0.144813 0.165123 -0.497274 -0.421504 0.494575 -0.413294 -0.449097 -0.419232 0.445017 -0.429173 -0.407940 -0.399085 0.234764 0.243131 0.220194 0.211177 0.219236 0.216555 0.237443 0.238641 0.00000 -2.57542783e+00 -8.03288070e-02 -2.63576780e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5461 -0.2042 -0.0670 6.5496 -109.7722 -112.6090 -107.3181 0.4669 -0.0224 -0.2647 0.1276 -2.7093 2.5817 0.4669 -0.0224 -0.2647 -163.7851 -1.1452 -1.8446 -56.1003 -9.4013 -1.6579 -27.9161 0.5031 -0.4222 -1.4042 -4496.5854 -1731.4179 -154.4560 -5.9620 -4.1332 -1.9746 -18.8047 -6.2835 -15.4011 -1062.9306 -771.7790 -316.4438 -4.0503 -4.9506 -1.4613 0 -1812.6366479 6.328E-9 1.997E-4 0.0948393,-2.0142716,1.9194322,0.3471558,-0.0166229,-0.1967987 C01 [X(C10H8Cl2N2S1)] -2.5754278 -0.0803288 -0.0263577 @ 0.000131473 -0.000303510 0.000060447 -0.000564590 0.000153342 -0.000122918 0.000112189 0.000011664 -0.000097840 0.000051891 0.000090457 -0.000120071 0.000301977 -0.000104234 -0.000133261 0.000042679 0.000141691 -0.000001767 -0.000154960 -0.000054365 -0.000091073 -0.000019945 0.000632233 -0.000005296 0.000003518 0.000023897 0.000020085 -0.000194349 0.000127612 -0.000060734 0.000142110 -0.000640657 0.000083270 0.000280759 -0.000120722 0.000100257 -0.000205938 -0.000133195 -0.000104331 -0.000361664 0.000458187 -0.000187866 0.000520408 -0.000231650 0.000504357 -0.000019436 0.000007495 -0.000035111 0.000011167 -0.000030327 0.000054067 -0.000021000 0.000017035 0.000066292 0.000003097 0.000019607 -0.000024061 -0.000017757 -0.000018003 -0.000054304 0.000005994 0.000020075 0.000057133 0.000019698 -0.000061761 0.000047135 -0.000067325 -0.000004872 0.000045589 251.09139999999985 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290234 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.09139999999985 0 1 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28005.inp" -scrdir="/scratch/" chk=000290234-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 000290234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000644 0.000200 0.015236 0.004888 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.217971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.7766226881 190 428 190 66 66 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 23 23 23 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 0 251.09139999999985 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354140 0.000000 5.519593 5.465178 0.000000 4.602414 2.696015 2.772637 0.000000 2.687134 2.696866 4.512988 2.416608 0.000000 3.307056 7.147646 4.156300 5.114287 4.702991 0.000000 4.806220 8.478897 4.650476 6.231247 6.153496 1.548486 0.000000 3.425663 5.989446 2.699745 3.714806 3.843319 1.520684 2.541792 0.000000 5.808260 8.786738 4.213655 6.310123 6.720491 2.561275 1.545307 2.897840 0.000000 5.958255 7.950922 2.888258 5.325869 6.234995 3.060623 2.545476 2.580412 1.550810 0.000000 4.782909 6.464918 1.825529 3.880268 4.751214 2.529147 2.836173 1.385105 2.504459 1.506024 0.000000 2.833974 4.555870 2.689543 2.489556 2.435230 2.660221 3.934010 1.453399 4.330287 3.812707 2.356284 0.000000 4.109839 3.934001 1.797327 1.352169 2.720357 3.884663 4.912548 2.419711 4.961906 4.018523 2.545709 1.445754 0.000000 1.826222 3.945425 3.990227 2.779379 1.338926 3.372386 4.845489 2.654014 5.494067 5.174292 3.758213 1.422573 2.380271 0.000000 3.959874 1.804754 3.974261 1.346816 1.356532 5.360252 6.677599 4.185949 7.001451 6.232918 4.731579 2.751453 2.268426 2.302453 0.000000 3.193189 7.339082 4.705698 5.465637 4.834767 1.108327 2.190758 2.156922 2.951174 3.668691 3.169031 3.048099 4.313359 3.530193 5.594887 0.000000 2.789467 7.088580 4.788954 5.329638 4.533706 1.104486 2.186609 2.162622 3.504447 3.963339 3.326979 2.891177 4.231587 3.229516 5.364807 1.764855 0.000000 5.155855 9.319461 5.718333 7.188391 6.868974 2.179011 1.105397 3.478118 2.190788 3.508560 3.896665 4.799308 5.892868 5.533206 7.526962 2.430619 2.583914 0.000000 5.175532 8.636102 4.774706 6.387536 6.396574 2.184257 1.108359 2.921882 2.174875 2.760170 3.088201 4.220384 5.100438 5.140705 6.865684 3.086733 2.436046 1.778121 0.000000 6.817826 9.836112 5.052221 7.316373 7.797509 3.521321 2.193839 3.959054 1.105295 2.183008 3.448797 5.397118 5.970302 6.567320 8.056817 3.904210 4.352149 2.503196 2.540011 0.000000 5.795739 8.822565 4.470840 6.419624 6.748659 2.784998 2.180833 3.134838 1.107317 2.184691 2.873839 4.459137 5.113675 5.541640 7.060574 2.750224 3.835589 2.549658 3.090684 1.781333 0.000000 6.519155 8.352713 3.240867 5.727072 6.734948 3.641802 2.918217 3.202376 2.191812 1.109663 2.150336 4.362741 4.472609 5.714622 6.676243 4.441307 4.349474 3.874514 2.697907 2.440097 3.089674 0.000000 6.745056 8.288257 3.002087 5.622850 6.798162 3.978080 3.500715 3.375372 2.197068 1.106762 2.159039 4.448533 4.404616 5.835300 6.647292 4.401463 4.956187 4.355009 3.815810 2.594770 2.450753 1.773988 0.000000 C10H8Cl2N2S 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 0 251.09139999999985 AuxInfo=1/0/N:7,9,6,10,8,11,12,14,13,15,1,2,5,4,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:23ClClSN2N2CCC3CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s3s8s10;s8;s3s4s12;s1s5s12;s2s4s5;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7271822 0.2870759 0.2077286 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= 34266 LenC2= 6153 LenP2D= 19860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1812.33740591895 -1812.29981621644 0.037589702506 -1812.60824950340 -0.308433286958 -1812.60941550718 -0.001166003777 -1812.63346156737 -0.024046060191 -1812.63662593363 -0.003164366258 -1812.63675096737 -0.000125033744 -1812.63677692299 -0.000025955617 -1812.63677792338 -0.000001000396 -1812.63664545776 0.000132465625 -1812.63664571023 -0.000000252472 -1812.63664553470 0.000000175532 -1812.63664577676 -0.000000242067 -1812.63664579036 -0.000000013598 -1812.63664579099 -0.000000000626 -1812.63664579104 -0.000000000055 -1812.63664579103 0.000000000014 -1812.63664579 17 1.806657452707e+03 -6.810439709483e+03 1.926368988297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120528. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.14D-14 1.39D-09 XBig12= 5.34D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.14D-14 1.39D-09 XBig12= 1.68D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 1.14D-14 1.39D-09 XBig12= 1.33D+00 1.79D-01. 69 vectors produced by pass 3 Test12= 1.14D-14 1.39D-09 XBig12= 3.21D-03 5.86D-03. 54 vectors produced by pass 4 Test12= 1.14D-14 1.39D-09 XBig12= 8.15D-07 7.35D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.39D-09 XBig12= 8.56D-11 1.30D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.39D-09 XBig12= 3.55D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.028 -3.331 168.779 0.042 -0.712 73.474 439.892 -30.111 382.117 1.035 -4.199 120.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.500S 2018-04-12T14:47:27.000+02:00 -100.72450 -100.71469 -88.14142 -14.04584 -14.04449 -10.04049 -10.03295 -10.00591 -9.96723 -9.96546 -9.94681 -9.93215 -9.92086 -9.91782 -9.91397 -9.20346 -9.19364 -7.74296 -7.02925 -7.01984 -7.01596 -7.01471 -7.00601 -7.00452 -5.76493 -5.76043 -5.75403 -0.96351 -0.87455 -0.84095 -0.79874 -0.77966 -0.75930 -0.73082 -0.68965 -0.68243 -0.61947 -0.59711 -0.58593 -0.55702 -0.51489 -0.49818 -0.46698 -0.45122 -0.43708 -0.42334 -0.40684 -0.40381 -0.40162 -0.38537 -0.37379 -0.37087 -0.35245 -0.34609 -0.33825 -0.31376 -0.30912 -0.30246 -0.28630 -0.28478 -0.28401 -0.28136 -0.27850 -0.25528 -0.23847 -0.22180 -0.10243 -0.09066 -0.05461 -0.02810 -0.02145 -0.01027 0.03508 0.05783 0.07531 0.08782 0.10028 0.10446 0.12679 0.13714 0.14110 0.15484 0.16222 0.16745 0.16939 0.17551 0.18724 0.19335 0.20290 0.21361 0.22869 0.23810 0.25015 0.25421 0.26786 0.27901 0.28745 0.29540 0.29781 0.31206 0.31966 0.32325 0.32852 0.34911 0.35207 0.36070 0.36711 0.37627 0.38187 0.39290 0.40963 0.42405 0.43756 0.45280 0.46033 0.46323 0.47213 0.48657 0.50852 0.51525 0.51666 0.54448 0.55331 0.57411 0.58419 0.59028 0.60029 0.60842 0.64508 0.66228 0.67101 0.68103 0.69804 0.70583 0.72480 0.72917 0.75264 0.76383 0.78428 0.80368 0.85635 0.88407 0.92569 0.94403 0.95543 0.95920 0.96143 0.99783 1.05841 1.07244 1.08235 1.10465 1.10814 1.12538 1.13335 1.16340 1.16690 1.20533 1.26618 1.37307 1.40438 1.42048 1.43649 5.07209 5.09714 5.23903 5.85992 5.87058 5.88869 5.89260 5.89814 5.93436 7.49123 8.81020 8.87115 22.30827 22.40779 22.50065 22.54900 22.57024 22.58833 22.63151 22.65890 22.66804 22.75978 31.48298 31.49507 191.77171 217.70970 217.78307 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 Cl Cl S N N C C C C C C C C C C H H H H H H H H 0.004802 0.025978 0.335149 0.144819 0.165127 -0.497291 -0.421504 0.494596 -0.413287 -0.449087 -0.419258 0.445021 -0.429171 -0.407934 -0.399092 0.234766 0.243130 0.220196 0.211175 0.219233 0.216550 0.237442 0.238640 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 Cl Cl S N N C C C C C C C C C C 0.004802 0.025978 0.335149 0.144819 0.165127 -0.019395 0.009867 0.494596 0.022497 0.026995 -0.419258 0.445021 -0.429171 -0.407934 -0.399092 0.00000 2.57548753e+00 -8.06447320e-02 1.71384672e-02 2.36028358e+02 -3.33126019e+00 1.68778949e+02 4.21917296e-02 -7.11846897e-01 7.34739441e+01 -9.3931 -0.0030 -0.0019 0.0016 2.0310 4.7230 40.9389 86.4463 112.9023 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 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 40.8922 86.4457 112.8991 149.5585 152.1086 187.5836 220.5196 239.9482 257.8562 290.3554 327.6948 361.3719 363.0830 414.7037 448.3312 455.8260 531.6913 543.0466 564.2677 570.7964 594.2478 652.7505 744.4007 765.8926 778.5241 797.0685 823.1110 847.8871 901.7210 933.1556 963.0619 998.3844 1080.8927 1094.9184 1117.9998 1138.9609 1170.2147 1173.9514 1191.0885 1242.5520 1260.8861 1263.0201 1298.9881 1323.8209 1329.5922 1342.7418 1352.2321 1380.7862 1436.6810 1451.3864 1458.6871 1469.6621 1473.2622 1521.0699 1581.0829 2969.1842 2981.8284 2985.9650 2992.8117 3027.5286 3048.6196 3054.5002 3062.3043 7.2482 3.6142 3.0036 7.6005 7.5653 23.4462 10.8877 3.6138 7.6317 2.0214 6.6497 7.1448 5.1015 9.7371 7.1265 4.1833 3.3039 4.3579 11.8318 11.0837 5.8048 8.2775 3.9073 9.1631 11.7550 5.7047 1.4895 3.1181 1.4935 4.2368 2.6317 3.2345 1.8945 2.2624 2.8370 1.1579 1.7172 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