Gaussian 09 GINC-KIMIK2023 CBGUSER 000244506 EM64L-G09RevD.01 24-Jan-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 238.43209999999993 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5432.inp" -scrdir="/scratch/" chk=000244506.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 000244506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 7 11 9 12 12 8 10 14 9 15 16 17 18 19 20 21 22 23 24 13 1.745 1.7483 1.7505 1.4532 1.4381 1.475 1.3536 1.2005 1.5383 1.5244 1.1147 1.5191 1.1123 1.1085 1.1057 1.1061 1.0961 1.0977 1.0945 1.0949 1.0967 1.0934 1.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 4 8 8 10 7 7 7 9 9 15 5 5 5 8 8 17 7 7 7 19 19 20 4 4 4 22 22 23 5 5 6 1 1 1 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 8 10 14 10 14 14 9 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 13 13 2 3 12 3 12 12 114.5358 118.6531 102.4323 109.4743 109.2809 112.3167 111.4651 111.4608 112.2024 108.6448 110.3403 109.2665 110.3599 105.8043 109.6177 109.2529 99.805 113.1595 113.2544 110.8877 111.2528 111.1139 112.0396 106.6705 107.5094 108.0129 110.5825 102.7348 110.5304 110.8288 111.2275 110.6432 126.8991 106.8716 126.2291 109.5538 109.453 109.5755 109.3693 109.6007 109.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 9 9 4 4 4 10 10 10 14 14 14 4 4 4 8 8 8 14 14 14 7 7 7 15 15 15 16 16 16 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 11 11 11 9 9 9 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 8 10 14 22 23 24 8 17 18 6 13 9 15 16 9 15 16 9 15 16 19 20 21 19 20 21 19 20 21 5 17 18 5 17 18 5 17 18 1 2 3 1 2 3 157.0531 -83.5803 38.7518 -59.0213 -177.3331 64.5946 83.8571 -40.6671 -157.0021 0.6916 -179.4629 -68.2964 52.6233 168.1945 174.3475 -64.7328 50.8384 48.4481 169.3678 -75.061 68.6811 -50.0131 -170.9398 -178.2408 63.0649 -57.8617 -52.3391 -171.0334 68.04 -98.1052 24.1174 151.4109 141.3342 -96.4433 30.8503 25.3929 147.6155 -85.091 -179.4566 -59.2112 60.6225 0.3903 120.6356 -119.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 6328 NPrTT= 30193 LenC2= 5546 LenP2D= 17441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.39D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00305 0.00380 0.00597 0.00902 0.01090 0.01150 0.02390 0.03544 0.04309 0.04693 0.04891 0.05138 0.05391 0.05553 0.05622 0.06233 0.07789 0.08413 0.09939 0.10564 0.11201 0.11489 0.11491 0.12114 0.13694 0.15015 0.15896 0.15951 0.15995 0.16070 0.16257 0.16575 0.19053 0.20309 0.22559 0.23921 0.24732 0.24977 0.25187 0.25688 0.26783 0.28315 0.28863 0.29072 0.30003 0.30193 0.30629 0.31376 0.32152 0.32478 0.32739 0.33030 0.33227 0.33374 0.33937 0.34088 0.34148 0.34292 0.34382 0.34899 0.37459 0.37762 0.40133 0.54782 0.98889 RFO step: Lambda=-5.70421441D-08. 1 2 0.00115438 0.00000081 0.00000076 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.47919 3.51866 3.53096 2.79154 2.76776 2.85431 2.58696 2.35339 2.91117 2.90785 2.10351 2.89209 2.09381 2.08923 2.08427 2.08063 2.08731 2.08766 2.08988 2.09534 2.08184 2.09703 2.94338 1.98832 2.06405 1.82773 1.94379 1.90282 1.96173 1.91706 1.90882 1.97379 1.88186 1.92952 1.87894 1.91837 1.87784 1.91710 1.90430 1.79827 1.93667 1.95742 1.94477 1.94061 1.92476 1.93366 1.88735 1.88002 1.89589 1.93422 1.84801 1.95674 1.90801 1.91318 1.90203 2.21645 1.90505 2.16169 1.90656 1.90433 1.92783 1.90998 1.91398 1.90105 2.71109 -1.44755 0.66030 -1.02107 -3.08824 1.12283 1.79089 -0.33561 -2.40369 -0.00510 3.13720 -1.10345 0.97187 3.02022 3.06700 -1.14088 0.90748 0.93757 3.01288 -1.22195 1.04972 -1.04372 3.13985 3.09449 1.00105 -1.09857 -1.05460 3.13515 1.03553 -1.36035 0.74671 2.93422 2.84583 -1.33029 0.85722 0.80528 2.91234 -1.18333 -3.13309 -1.03090 1.05887 0.00917 2.11136 -2.08205 0.00002 -0.00006 0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00007 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00009 -0.00009 -0.00008 0.00002 0.00000 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 0.00009 -0.00026 0.00011 0.00010 -0.00003 -0.00020 -0.00001 -0.00010 -0.00011 -0.00004 0.00000 -0.00001 -0.00007 0.00007 0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00013 -0.00011 0.00010 -0.00016 0.00012 0.00000 -0.00003 -0.00001 0.00006 0.00008 -0.00005 -0.00010 -0.00006 0.00008 0.00006 -0.00006 0.00006 0.00000 0.00001 -0.00008 0.00006 0.00005 0.00021 -0.00015 -0.00003 -0.00004 -0.00005 0.00009 -0.00005 0.00005 0.00000 0.00000 -0.00009 0.00005 -0.00005 -0.00001 0.00002 -0.00006 -0.00005 0.00003 0.00016 -0.00010 -0.00026 -0.00032 -0.00017 -0.00097 -0.00100 -0.00088 -0.00010 -0.00012 -0.00022 0.00030 0.00015 -0.00030 -0.00037 -0.00039 -0.00034 -0.00040 -0.00042 -0.00039 -0.00046 -0.00048 -0.00121 -0.00134 -0.00132 -0.00134 -0.00148 -0.00146 -0.00133 -0.00146 -0.00145 0.00023 0.00028 0.00031 0.00029 0.00034 0.00037 0.00022 0.00027 0.00030 0.00174 0.00184 0.00191 0.00160 0.00169 0.00176 0.00009 -0.00028 0.00010 0.00011 -0.00004 -0.00020 -0.00002 -0.00011 -0.00010 -0.00005 0.00000 -0.00001 -0.00007 0.00007 0.00002 0.00002 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 -0.00014 -0.00010 0.00011 -0.00016 0.00013 0.00000 -0.00004 0.00000 0.00007 0.00008 -0.00003 -0.00011 -0.00005 0.00006 0.00005 -0.00004 0.00007 -0.00001 0.00000 -0.00008 0.00006 0.00006 0.00022 -0.00016 -0.00003 -0.00005 -0.00005 0.00008 -0.00006 0.00005 0.00001 0.00000 -0.00009 0.00005 -0.00004 -0.00001 0.00001 -0.00007 -0.00004 0.00003 0.00018 -0.00010 -0.00027 -0.00035 -0.00019 -0.00099 -0.00101 -0.00089 -0.00019 -0.00020 -0.00030 0.00032 0.00015 -0.00024 -0.00028 -0.00030 -0.00027 -0.00031 -0.00033 -0.00033 -0.00037 -0.00039 -0.00122 -0.00137 -0.00135 -0.00136 -0.00151 -0.00149 -0.00134 -0.00149 -0.00147 0.00022 0.00028 0.00030 0.00025 0.00030 0.00033 0.00018 0.00024 0.00027 0.00170 0.00181 0.00188 0.00154 0.00164 0.00172 3.47928 3.51839 3.53106 2.79166 2.76772 2.85411 2.58694 2.35328 2.91107 2.90779 2.10350 2.89207 2.09374 2.08930 2.08429 2.08064 2.08730 2.08762 2.08991 2.09531 2.08182 2.09703 2.94324 1.98822 2.06416 1.82757 1.94392 1.90281 1.96169 1.91706 1.90889 1.97387 1.88183 1.92941 1.87888 1.91843 1.87790 1.91706 1.90437 1.79826 1.93667 1.95734 1.94483 1.94067 1.92498 1.93350 1.88732 1.87997 1.89584 1.93430 1.84795 1.95678 1.90802 1.91318 1.90194 2.21650 1.90501 2.16168 1.90658 1.90426 1.92779 1.91000 1.91416 1.90094 2.71081 -1.44790 0.66012 -1.02206 -3.08926 1.12194 1.79070 -0.33582 -2.40399 -0.00478 3.13735 -1.10369 0.97159 3.01992 3.06672 -1.14119 0.90714 0.93724 3.01251 -1.22234 1.04850 -1.04509 3.13850 3.09313 0.99954 -1.10006 -1.05594 3.13366 1.03406 -1.36014 0.74699 2.93453 2.84608 -1.32999 0.85755 0.80546 2.91258 -1.18306 -3.13139 -1.02909 1.06075 0.01072 2.11301 -2.08033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.005502 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191839e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 7 11 9 12 12 8 10 14 9 15 16 17 18 19 20 21 22 23 24 13 1.8411 1.862 1.8685 1.4772 1.4646 1.5104 1.369 1.2454 1.5405 1.5388 1.1131 1.5304 1.108 1.1056 1.1029 1.101 1.1046 1.1047 1.1059 1.1088 1.1017 1.1097 1.5576 -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 = -0.0001|-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 = -0.0001 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 7 9 4 4 4 8 8 10 7 7 7 9 9 15 5 5 5 8 8 17 7 7 7 19 19 20 4 4 4 22 22 23 5 5 6 1 1 1 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 8 10 14 10 14 14 9 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 13 13 2 3 12 3 12 12 113.9224 118.2614 104.7212 111.3709 109.0235 112.3987 109.8397 109.3676 113.0896 107.8227 110.5532 107.6552 109.9147 107.5925 109.8418 109.1083 103.0332 110.9631 112.1517 111.4271 111.1888 110.2803 110.7904 108.1372 107.7172 108.6263 110.8227 105.8833 112.1127 109.3208 109.6172 108.9784 126.9931 109.1512 123.8557 109.2381 109.1099 110.4565 109.4335 109.663 108.9219 -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 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 11 11 11 7 7 7 12 12 12 9 9 4 4 4 10 10 10 14 14 14 4 4 4 8 8 8 14 14 14 7 7 7 15 15 15 16 16 16 5 5 5 6 6 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 7 7 7 11 11 11 9 9 9 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 8 10 14 22 23 24 8 17 18 6 13 9 15 16 9 15 16 9 15 16 19 20 21 19 20 21 19 20 21 5 17 18 5 17 18 5 17 18 1 2 3 1 2 155.3339 -82.9383 37.8325 -58.5029 -176.9433 64.3335 102.6102 -19.2291 -137.7211 -0.292 179.7481 -63.2228 55.6838 173.0457 175.7259 -65.3674 51.9945 53.7188 172.6254 -70.0127 60.1447 -59.8006 179.9001 177.3012 57.3559 -62.9434 -60.424 179.6307 59.3314 -77.9426 42.7834 168.1187 163.0539 -76.2201 49.1152 46.139 166.8649 -67.7997 -179.513 -59.0663 60.6688 0.5256 120.9723 -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 = 0.0|-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 0 238.43209999999993 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853696 0.000000 2.853680 2.854933 0.000000 6.692058 6.802094 6.384226 0.000000 3.871152 2.925999 2.935907 4.082324 0.000000 2.915157 3.650739 3.639808 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10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22399 0.97466 1.01066 1.09400 0.89458 1.80016 1.78467 1.80338 0.22700 0.22863 0.22664 0.89682 0.69578 0.93869 0.85504 0.48069 0.90972 0.74386 1.22399 0.97457 1.01099 1.09321 0.89838 1.79532 1.79422 1.79864 0.22764 0.22761 0.22714 0.83278 0.81983 0.87705 0.74839 0.70026 0.79767 0.74386 1.22399 0.97458 1.01096 1.09267 0.89934 1.80323 1.80221 1.78275 0.22681 0.22676 0.22891 0.93487 0.92367 0.67018 0.92403 0.87757 0.45510 1.13234 0.85943 0.94058 0.90366 1.26587 1.10553 1.06142 0.42165 0.34412 0.25141 1.13233 0.85931 0.94996 0.87216 1.10349 1.11035 1.23273 0.27238 0.23718 0.43430 1.13247 0.85917 0.97717 0.83392 1.21001 1.16023 1.03744 0.35039 0.28328 0.32774 1.17445 0.81406 0.74624 0.53572 0.87050 0.91516 0.76267 0.06728 0.08855 -0.00353 1.17427 0.81415 0.72874 0.62140 0.90181 0.88672 0.89099 0.12659 0.12780 0.14829 1.17445 0.81408 0.75362 0.63543 0.69660 0.96251 0.92057 0.04124 0.19001 0.12431 1.17420 0.81430 0.72732 0.67602 0.90683 0.92782 0.89856 0.19260 0.22766 0.17555 1.17433 0.81430 0.75200 0.65419 0.95881 0.81118 0.88393 0.19189 0.10981 0.16264 1.17447 0.81407 0.80219 0.09650 0.87403 0.83139 0.79434 -0.05098 0.06868 0.11089 1.17442 0.81367 0.69362 1.09340 0.90257 0.82744 0.84097 0.23475 0.21518 0.19166 0.51241 0.25319 0.50597 0.26076 0.50748 0.27064 0.50720 0.24388 0.51393 0.25524 0.51472 0.26686 0.51028 0.26014 0.51266 0.27090 0.51766 0.26613 0.51641 0.25366 0.52058 0.27337 1.9565 -0.3712 0.1040 1.9941 -100.5007 -96.7728 -95.6584 2.9997 1.9116 0.1140 -2.8567 0.8712 1.9855 2.9997 1.9116 0.1140 134.3912 3.1484 -98.9417 51.6325 18.4964 -36.9911 50.4671 2.8294 -35.2056 -8.6990 -4189.5669 -709.0432 -823.5138 -1.0454 328.9067 -76.5181 35.5738 288.1739 17.1560 -780.4028 -817.5622 -268.5726 -10.4869 105.5492 -9.2202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019238 0.000000 3.022158 3.045233 0.000000 6.253456 6.701030 5.834909 0.000000 4.016536 3.057683 3.063129 3.860580 0.000000 2.976133 3.780583 3.761192 3.496091 2.340225 0.000000 5.828121 6.093655 4.767023 1.477222 3.192739 3.460268 0.000000 6.046307 5.528465 4.695713 2.389976 2.488545 3.693145 1.540526 0.000000 5.268975 4.433381 4.436135 2.922608 1.510436 2.853324 2.562154 1.530426 0.000000 6.976964 7.340672 5.546719 2.491312 4.511740 4.890217 1.538767 2.558825 3.929052 0.000000 6.080440 7.162810 6.171341 1.464636 4.667707 3.545690 2.466174 3.701668 4.047803 3.209487 0.000000 2.796456 2.800858 2.793716 3.989047 1.368958 1.245362 3.528823 3.384723 2.472565 4.902802 4.365321 0.000000 1.841106 1.861996 1.868503 5.431133 2.387278 2.477544 4.771381 4.624735 3.818960 5.958570 5.687629 1.557571 0.000000 4.842844 5.447997 3.894008 2.119716 2.859546 2.790695 1.113128 2.185463 2.770662 2.177822 2.568756 2.847805 3.929297 0.000000 7.079412 6.433432 5.784058 2.557321 3.415187 4.556016 2.155400 1.107996 2.144397 2.822562 4.011087 4.360803 5.663467 3.081502 0.000000 6.188949 5.439298 4.309109 3.370139 2.628176 4.270721 2.188924 1.105571 2.171900 2.758128 4.589552 3.679295 4.621534 2.597439 1.786177 0.000000 5.220154 4.784708 4.994313 2.502180 2.142105 2.438206 2.706161 2.183233 1.102948 4.193043 3.445858 2.552606 4.071624 2.896649 2.601905 3.086065 0.000000 5.940924 4.550603 5.017616 3.826554 2.060034 3.726020 3.518170 2.196626 1.101021 4.747152 5.037193 3.211181 4.375558 3.830430 2.439462 2.590707 1.820988 0.000000 7.151589 7.932324 5.979157 2.770308 5.237526 5.179512 2.194654 3.520721 4.749271 1.104558 2.969354 5.380754 6.389312 2.533523 3.806595 3.797352 4.838544 5.658415 0.000000 7.925653 8.061922 6.471693 2.753850 5.102681 5.637883 2.183280 2.793519 4.245423 1.104744 3.669749 5.660672 6.816035 3.098532 2.607600 3.045675 4.499110 4.894932 1.788916 0.000000 6.984175 7.211196 5.126171 3.450358 4.563669 5.264803 2.190647 2.846032 4.239857 1.105919 4.160721 5.043113 5.867703 2.521158 3.258022 2.597103 4.732088 4.985122 1.785101 1.795539 0.000000 5.060516 6.426983 5.468497 2.128192 4.263902 2.735634 2.734220 3.912188 3.987999 3.691613 1.108806 3.671148 4.869555 2.375841 4.471230 4.715161 3.379325 5.038662 3.470563 4.374031 4.458372 0.000000 6.687513 7.749810 7.082714 2.059609 5.329605 4.051430 3.376030 4.402848 4.566531 4.129519 1.101660 5.006732 6.391681 3.589818 4.530759 5.393208 3.768544 5.449364 3.897340 4.391711 5.145108 1.803165 0.000000 6.678955 7.937294 6.568389 2.144814 5.430980 4.412282 2.799097 4.236105 4.868730 2.992245 1.109703 5.147882 6.347526 2.905221 4.512808 4.983963 4.415510 5.872153 2.393608 3.463973 3.931825 1.813034 1.800068 0.000000 0.8415496 0.2845248 0.2713897 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= 169 170 170 170 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 30193 LenC2= 5558 LenP2D= 17420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.78D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1877.97467647645 -1877.18641972716 0.788256749294 -1877.90048640420 -0.714066677043 -1878.20669224045 -0.306205836246 -1878.21468223222 -0.007989991776 -1878.25639832738 -0.041716095163 -1878.25924109270 -0.002842765319 -1878.25989098809 -0.000649895386 -1878.25993415603 -0.000043167942 -1878.25994854105 -0.000014385020 -1878.25995008864 -0.000001547593 -1878.26022400793 -0.000273919286 -1878.26022432566 -0.000000317735 -1878.26022422719 0.000000098472 -1878.26022435302 -0.000000125827 -1878.26022436077 -0.000000007748 -1878.26022436114 -0.000000000377 -1878.26022436115 -0.000000000005 -1878.26022436116 -0.000000000012 -1878.26022436 19 1.873239470750e+03 -6.862456913182e+03 1.902610475921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69728551e-01 -1.46042820e-01 4.09049085e-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 17 17 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018632041 0.050509067 -0.005152680 -0.032258787 -0.036853267 -0.028972606 0.008382183 -0.013701290 0.054737178 -0.000122049 -0.012738919 -0.005963813 -0.007303517 -0.008979493 0.003476630 0.029054097 0.055843795 -0.030892648 0.000485997 -0.005803983 0.006765755 0.006047771 -0.000073934 0.008203238 -0.002172201 -0.013840153 -0.004373461 0.002622002 0.004073012 0.003456960 0.005143777 -0.007660902 -0.005411346 -0.026088982 -0.044393985 0.023711115 0.023947487 0.006128783 -0.013482796 0.002083280 -0.003512177 0.002619393 -0.000405962 0.004998807 -0.001624261 -0.002165546 -0.001127110 -0.002076357 0.003195433 -0.001363505 0.001464409 0.006547960 0.002881403 -0.002409896 0.001487384 0.006238357 -0.000744672 0.001870172 -0.005368069 -0.000781321 -0.004166232 0.000978197 0.006190785 -0.005856197 0.007383833 -0.003505044 0.002643220 0.006429014 -0.005865383 0.005660750 0.009952519 0.000630821 0.055843795 0.016588505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1878.28710656129 -1878.28713232675 -0.000025765454 -1878.28713229943 0.000000027322 -1878.28713252378 -0.000000224353 -1878.28713255637 -0.000000032589 -1878.28713257556 -0.000000019197 -1878.28713257719 -0.000000001623 -1878.28713257722 -0.000000000031 -1878.28713257722 0.000000000002 -1878.28713258 9 1.872129202501e+03 -6.819761229455e+03 1.882048624827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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0.08458 -0.66783 0.53002 0.21172 -0.04776 -1.43535 0.65320 -0.52218 -0.14087 0.47979 -0.86687 0.08275 0.43223 -0.04871 0.15730 0.13545 0.04374 -0.00232 0.00123 0.00302 -0.00067 0.00156 -0.00388 0.00658 0.00287 -0.00339 -0.00065 -0.01263 -0.00604 0.00054 -0.02417 0.02283 -0.14803 -0.13010 0.02619 0.00780 0.01044 0.01127 0.02480 -0.00031 -0.00242 -0.00103 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74388 1.22395 0.97499 1.01091 1.09915 0.90346 1.79993 1.78725 1.79927 0.22733 0.22872 0.22738 0.89003 0.72434 0.88151 0.87500 0.61432 0.84426 0.74388 1.22395 0.97494 1.01121 1.09716 0.90935 1.79327 1.79022 1.80285 0.22823 0.22849 0.22709 0.80113 0.76189 0.92709 0.75343 0.67524 0.93068 0.74388 1.22396 0.97493 1.01122 1.09633 0.91068 1.80221 1.80254 1.78161 0.22731 0.22718 0.22950 0.91698 0.92285 0.64851 0.92984 0.92126 0.52385 1.13239 0.85941 0.94275 0.91771 1.31735 1.06409 1.02681 0.46726 0.31041 0.25904 1.13240 0.85928 0.95233 0.89019 1.10393 1.09871 1.21511 0.29738 0.25978 0.41245 1.13257 0.85908 0.98105 0.85971 1.18807 1.14548 1.03225 0.37085 0.35816 0.26900 1.17448 0.81409 0.74581 0.52985 0.89371 0.91027 0.72731 0.08965 0.06454 -0.01575 1.17427 0.81417 0.72929 0.61901 0.88859 0.88138 0.90619 0.10110 0.11408 0.16522 1.17447 0.81408 0.75150 0.65343 0.70948 0.91921 0.93940 0.04753 0.15443 0.14930 1.17424 0.81432 0.72599 0.68834 0.89474 0.92483 0.89523 0.17324 0.23061 0.17944 1.17437 0.81432 0.74803 0.67177 0.96461 0.74978 0.91551 0.19977 0.08538 0.19069 1.17458 0.81413 0.80510 0.13793 0.84178 0.79575 0.81598 -0.02035 0.07161 0.08334 1.17485 0.81360 0.70656 1.08178 0.83953 0.76944 0.77859 0.18718 0.18966 0.18830 0.51726 0.29209 0.50635 0.27363 0.50892 0.27006 0.50403 0.22731 0.51461 0.25184 0.51047 0.27026 0.50823 0.26830 0.50811 0.27883 0.51058 0.25850 0.51398 0.25436 0.51411 0.28817 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 Cl Cl Cl O O O C C C C C C C H H H H H H H H H H H 0.144344 0.119899 0.105369 -0.297209 -0.221550 -0.196200 0.066019 -0.393312 -0.312833 -0.700971 -0.514233 0.480166 -0.729476 0.190651 0.220021 0.221017 0.268665 0.233543 0.219266 0.223470 0.213055 0.230921 0.231661 0.197718 0.00000 8.65531863e-01 -2.69238594e-01 3.80462890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2000 -0.6843 0.9670 2.4987 -100.7533 -92.7421 -99.1850 2.2543 3.6250 0.2686 -3.1931 4.8180 -1.6249 2.2543 3.6250 0.2686 112.6095 -39.2038 -58.7821 48.0638 -2.6721 -18.7300 44.6537 -8.4716 -26.2867 -7.3314 -3918.8401 -825.5026 -785.0027 119.2967 175.4427 64.3764 35.3131 118.4805 37.5281 -738.7029 -778.5470 -279.7504 -15.9439 46.0942 34.1868 0 -1878.2871326 4.849E-9 2.69E-5 -2.3740116,3.5820879,-1.2080762,1.6759894,2.6951036,0.1996649 C01 [X(C7H11Cl3O3)] 0.8655319 -0.2692386 0.3804629 @ -0.000011227 0.000023618 -0.000009933 0.000033723 0.000051638 -0.000004239 -0.000003173 0.000011180 0.000017430 0.000013742 -0.000012636 -0.000025131 0.000024401 -0.000012681 -0.000047380 -0.000031002 -0.000042991 0.000044013 0.000001896 0.000002660 0.000046739 0.000018018 0.000016259 -0.000058783 -0.000040423 -0.000008359 -0.000008231 0.000004874 -0.000030233 -0.000036043 -0.000029558 0.000001722 0.000035771 0.000017436 0.000078953 0.000010695 0.000012424 -0.000099354 -0.000065172 -0.000008255 -0.000014607 0.000004915 -0.000029607 0.000011906 -0.000002425 -0.000005625 0.000001917 0.000029252 0.000005404 0.000016163 -0.000006115 0.000001169 0.000003922 0.000006213 0.000007551 -0.000006098 0.000012800 -0.000009230 -0.000000740 0.000020866 -0.000014996 -0.000006680 0.000021547 0.000016796 0.000003637 -0.000003909 0.000014704 0.000008063 0.000008859 0.000010958 0.000002740 0.000008262 238.43209999999993 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244506 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H11Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.43209999999993 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6100.inp" -scrdir="/scratch/" chk=000244506-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 000244506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000137 0.000045 0.116421 0.032742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.512831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.2962488174 176 392 176 64 64 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 24 24 24 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 0 238.43209999999993 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019238 0.000000 3.022158 3.045233 0.000000 6.253456 6.701031 5.834910 0.000000 4.016537 3.057683 3.063129 3.860581 0.000000 2.976133 3.780583 3.761192 3.496090 2.340225 0.000000 5.828121 6.093655 4.767023 1.477222 3.192739 3.460267 0.000000 6.046307 5.528466 4.695713 2.389976 2.488545 3.693145 1.540525 0.000000 5.268975 4.433382 4.436136 2.922608 1.510436 2.853324 2.562154 1.530427 0.000000 6.976964 7.340672 5.546719 2.491312 4.511740 4.890216 1.538766 2.558824 3.929052 0.000000 6.080440 7.162811 6.171342 1.464636 4.667707 3.545689 2.466174 3.701668 4.047803 3.209487 0.000000 2.796457 2.800859 2.793716 3.989048 1.368958 1.245362 3.528822 3.384723 2.472565 4.902802 4.365321 0.000000 1.841106 1.861995 1.868503 5.431134 2.387278 2.477544 4.771381 4.624736 3.818961 5.958570 5.687629 1.557572 0.000000 4.842844 5.447998 3.894008 2.119717 2.859546 2.790694 1.113128 2.185462 2.770663 2.177822 2.568756 2.847805 3.929298 0.000000 7.079412 6.433433 5.784058 2.557320 3.415186 4.556015 2.155399 1.107996 2.144397 2.822561 4.011087 4.360803 5.663467 3.081502 0.000000 6.188949 5.439298 4.309109 3.370139 2.628175 4.270721 2.188924 1.105572 2.171900 2.758128 4.589552 3.679294 4.621534 2.597439 1.786177 0.000000 5.220153 4.784708 4.994312 2.502180 2.142104 2.438205 2.706161 2.183233 1.102948 4.193042 3.445858 2.552605 4.071624 2.896648 2.601905 3.086065 0.000000 5.940923 4.550603 5.017616 3.826555 2.060034 3.726019 3.518170 2.196627 1.101020 4.747152 5.037193 3.211180 4.375558 3.830430 2.439463 2.590707 1.820988 0.000000 7.151589 7.932325 5.979157 2.770309 5.237526 5.179512 2.194655 3.520721 4.749272 1.104558 2.969355 5.380754 6.389313 2.533523 3.806595 3.797352 4.838544 5.658416 0.000000 7.925653 8.061922 6.471693 2.753850 5.102680 5.637882 2.183280 2.793518 4.245423 1.104744 3.669750 5.660671 6.816035 3.098532 2.607599 3.045675 4.499110 4.894932 1.788916 0.000000 6.984175 7.211196 5.126171 3.450358 4.563668 5.264802 2.190647 2.846032 4.239858 1.105919 4.160721 5.043113 5.867703 2.521158 3.258022 2.597103 4.732088 4.985122 1.785101 1.795540 0.000000 5.060516 6.426983 5.468498 2.128192 4.263902 2.735634 2.734221 3.912188 3.988000 3.691613 1.108806 3.671148 4.869555 2.375841 4.471230 4.715162 3.379325 5.038663 3.470564 4.374031 4.458373 0.000000 6.687513 7.749810 7.082714 2.059609 5.329605 4.051430 3.376030 4.402847 4.566531 4.129519 1.101659 5.006732 6.391681 3.589818 4.530759 5.393208 3.768544 5.449364 3.897341 4.391711 5.145108 1.803165 0.000000 6.678955 7.937294 6.568390 2.144814 5.430980 4.412281 2.799097 4.236104 4.868731 2.992245 1.109703 5.147882 6.347527 2.905221 4.512808 4.983964 4.415510 5.872153 2.393609 3.463973 3.931825 1.813035 1.800069 0.000000 C7H11Cl3O3 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 0 238.43209999999993 AuxInfo=1/0/N:10,11,8,9,7,12,13,1,2,3,6,4,5/E:(8,9,10)/CRV:6.3,11.1/rA:24ClClClOOO1CCCCCC3CHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s7;s4;s5s6;s1s2s3s12;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8415497 0.2845248 0.2713897 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= 6328 NPrTT= 30193 LenC2= 5558 LenP2D= 17420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.78D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1877.99152784789 -1875.24178902461 2.749738823278 -1877.43079266127 -2.189003636660 -1878.19170866957 -0.760916008301 -1878.17898706298 0.012721606595 -1878.22701383883 -0.048026775855 -1878.28574391432 -0.058730075493 -1878.28676699182 -0.001023077491 -1878.28695898876 -0.000191996939 -1878.28697229649 -0.000013307739 -1878.28697660614 -0.000004309650 -1878.28705859310 -0.000081986953 -1878.28705889925 -0.000000306154 -1878.28705875571 0.000000143538 -1878.28705902820 -0.000000272486 -1878.28705905205 -0.000000023855 -1878.28705905412 -0.000000002065 -1878.28705905416 -0.000000000045 -1878.28705905421 -0.000000000042 -1878.28705905 19 1.872129553412e+03 -6.819762096995e+03 1.882049235712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.56D-15 1.33D-09 XBig12= 1.83D+02 4.09D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.56D-15 1.33D-09 XBig12= 8.75D+01 1.49D+00. 72 vectors produced by pass 2 Test12= 9.56D-15 1.33D-09 XBig12= 5.82D-01 8.16D-02. 72 vectors produced by pass 3 Test12= 9.56D-15 1.33D-09 XBig12= 8.03D-04 3.73D-03. 49 vectors produced by pass 4 Test12= 9.56D-15 1.33D-09 XBig12= 2.34D-07 4.21D-05. 8 vectors produced by pass 5 Test12= 9.56D-15 1.33D-09 XBig12= 1.75D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.33D-09 XBig12= 2.36D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.912 -1.233 119.319 5.193 -1.405 102.671 167.037 4.491 234.694 8.145 -9.449 180.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.800S 2018-01-24T10:54:09.000+01:00 -100.73339 -100.73324 -100.73310 -18.83601 -18.79767 -18.76051 -10.09407 -10.07241 -9.97019 -9.95732 -9.93145 -9.91388 -9.89238 -9.21196 -9.21192 -9.21166 -7.03892 -7.03877 -7.03855 -7.02374 -7.02353 -7.02341 -7.02328 -7.02307 -7.02294 -1.04454 -0.96862 -0.92858 -0.86727 -0.77409 -0.77372 -0.74123 -0.69217 -0.64570 -0.61699 -0.59009 -0.53251 -0.51402 -0.48775 -0.46327 -0.45033 -0.44604 -0.42644 -0.42206 -0.41878 -0.39160 -0.38720 -0.37418 -0.35839 -0.35480 -0.34755 -0.33222 -0.32343 -0.31427 -0.31270 -0.30613 -0.30244 -0.29002 -0.28799 -0.27901 -0.27377 -0.26232 -0.25785 -0.20471 -0.10901 -0.10045 -0.05437 -0.00792 0.03095 0.05298 0.07759 0.08957 0.09986 0.10843 0.11387 0.12022 0.13063 0.14635 0.15652 0.17019 0.17668 0.17781 0.18718 0.19034 0.20296 0.20466 0.22350 0.23336 0.26126 0.26629 0.27730 0.28571 0.29104 0.30377 0.31162 0.32561 0.32953 0.34823 0.35273 0.36865 0.38234 0.40500 0.41107 0.42012 0.43727 0.45836 0.46733 0.49094 0.54833 0.55811 0.56180 0.57577 0.58470 0.63399 0.65448 0.66600 0.68014 0.70290 0.71427 0.71934 0.73136 0.75607 0.77833 0.79310 0.80821 0.83674 0.85703 0.88079 0.90004 0.91273 0.91963 0.94415 0.95370 0.98722 1.01558 1.03165 1.04467 1.05629 1.09115 1.11814 1.12476 1.14294 1.15106 1.16605 1.19598 1.24877 1.30794 1.37164 1.66798 1.68737 1.72065 5.83973 5.84186 5.86085 5.86609 5.87659 5.88373 5.88710 5.88991 5.89220 8.54502 8.66986 8.71369 22.32535 22.44495 22.48984 22.51785 22.56690 22.63698 22.64131 41.48536 41.51082 41.52693 217.41553 217.54697 217.59805 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 Cl Cl Cl O O O C C C C C C C H H H H H H H H H H H 0.144332 0.119960 0.105392 -0.297312 -0.221527 -0.196196 0.066077 -0.393195 -0.312827 -0.700907 -0.514151 0.480122 -0.729545 0.190611 0.219998 0.220998 0.268614 0.233552 0.219259 0.223452 0.213030 0.230890 0.231660 0.197713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O O C C C C C C C 0.144332 0.119960 0.105392 -0.297312 -0.221527 -0.196196 0.256688 0.047800 0.189340 -0.045166 0.146113 0.480122 -0.729545 0.00000 8.41032114e-01 -4.48382146e-01 2.41484199e-01 1.18912208e+02 -1.23255624e+00 1.19319266e+02 5.19302554e+00 -1.40452735e+00 1.02671434e+02 -11.5666 -5.0376 -2.2221 -0.0036 -0.0028 -0.0024 10.5081 31.8385 43.2232 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 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 5.7633 31.8129 43.1927 61.0348 90.2754 100.2078 118.3634 178.7557 183.2737 195.7714 211.3110 231.8199 250.6722 266.1427 277.3467 306.4477 329.9109 368.3888 392.6036 423.3705 465.2467 513.4729 607.7956 689.8496 728.3940 749.3035 754.4784 798.9405 855.5204 886.5494 939.2504 978.5372 1008.6028 1043.1472 1095.1267 1115.0300 1118.3043 1134.5153 1152.3692 1166.8042 1221.4964 1259.7088 1310.8527 1319.5374 1353.8442 1369.1945 1383.3608 1425.4790 1437.7587 1458.7246 1460.3798 1467.9079 1471.3563 1477.2391 1643.7354 2938.9242 2944.1260 2982.6464 2998.9912 3024.9082 3044.8848 3065.7647 3078.7760 3088.6869 3101.7293 3126.1934 6.8570 7.9790 3.8287 8.3064 2.6731 3.6145 5.6562 1.7794 5.2423 1.0525 5.2289 3.7671 6.1309 17.3254 3.4968 4.3113 2.8153 5.3741 20.4954 3.4694 2.4672 2.7769 12.0956 6.5188 5.1298 3.6000 12.0102 4.9640 2.2655 1.8996 4.6270 1.5750 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