Gaussian 09 GINC-KIMIK2064 CBGUSER 000274879 EM64L-G09RevD.01 9-Mar-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 264.4494999999999 0 1 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16860.inp" -scrdir="/scratch/" chk=000274879.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274879 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 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 15 14 14 14 8 12 12 13 12 13 22 9 10 11 16 17 18 19 20 21 15 14 23 1.7547 1.7372 1.7541 1.5021 1.3703 1.2 1.1972 1.4332 1.4101 1.0334 1.5252 1.519 1.4543 1.0978 1.0994 1.097 1.0968 1.1049 1.097 1.2043 1.5612 1.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 13 4 4 4 9 9 10 8 8 8 16 16 17 8 8 8 19 19 20 4 4 5 6 6 7 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 12 13 22 22 9 10 11 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 5 7 7 7 14 14 2 3 13 3 13 13 120.3024 124.4001 115.6492 119.9504 99.7667 109.04 107.7503 114.0798 112.4615 112.7192 111.4161 111.3484 111.0521 106.9512 108.1225 107.7613 111.8151 111.533 111.4799 106.9914 107.8154 106.9434 127.3361 104.5883 128.0726 126.5397 121.6405 111.8197 109.3372 108.7196 109.8066 109.3639 109.703 109.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 8 11 8 11 11 15 11 15 15 23 15 23 2 3 2 3 -1 -1 -2 -2 179.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9607 179.8666 179.6609 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 12 12 12 8 8 13 13 22 22 12 12 22 22 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 6 6 6 7 7 7 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 8 8 8 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 10 11 5 7 4 5 4 5 6 14 6 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 3 1 2 3 178.119 58.2926 -64.3544 -4.8498 175.7488 177.5825 -1.813 -2.2251 178.3794 -0.6886 179.4035 179.1112 -0.7967 -62.331 56.9804 177.0727 53.7412 173.0526 -66.855 -176.2793 -56.9678 63.1245 52.5082 -67.249 173.2826 -58.0273 -177.7845 62.7471 172.1213 52.3641 -67.1043 -119.8573 0.3288 120.6004 60.0558 -179.7581 -59.4865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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= 5914 LenP2D= 18622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.18D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00421 0.00496 0.01075 0.01218 0.01295 0.01408 0.01510 0.02828 0.03624 0.03986 0.04401 0.05291 0.05677 0.05705 0.05798 0.05916 0.06965 0.07449 0.08025 0.08844 0.10922 0.11320 0.15052 0.15530 0.15940 0.16003 0.16010 0.16042 0.16139 0.16221 0.18962 0.20093 0.21586 0.22340 0.23967 0.25011 0.25082 0.25149 0.25968 0.26257 0.26519 0.28056 0.30047 0.30613 0.31088 0.31644 0.33166 0.33791 0.33971 0.34024 0.34034 0.34125 0.36425 0.38332 0.40538 0.41804 0.42301 0.44191 0.51330 0.98231 1.02950 1.04191 RFO step: Lambda=-7.73022935D-08. 1 2 3 0.00160493 0.00000191 0.00000000 0.00000129 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.55653 3.44744 3.55566 2.89523 2.64682 2.34226 2.35098 2.68682 2.63411 1.93674 2.91366 2.91807 2.79022 2.08468 2.08228 2.08439 2.08622 2.07862 2.08615 2.32708 2.97837 2.03133 2.07675 2.19375 2.00847 2.08094 1.78151 1.90993 1.90699 1.95720 1.93740 1.96181 1.91574 1.93090 1.91258 1.90408 1.90273 1.89748 1.91302 1.94091 1.90440 1.91327 1.89512 1.89645 2.23045 1.83430 2.21843 2.20925 2.12077 1.95316 1.91367 1.88589 1.90204 1.91357 1.93943 1.90841 3.18698 3.13089 3.16984 3.10538 -3.08895 1.11809 -1.03674 -0.06968 3.07110 3.11325 -0.02916 -0.03643 3.10435 -0.01145 3.13450 3.13852 0.00130 -1.06101 1.04118 3.13315 0.98137 3.08356 -1.10766 -3.09130 -0.98911 1.10286 0.95242 -1.16594 3.02556 -1.01139 -3.12975 1.06175 3.07452 0.95617 -1.13552 -2.08087 0.02975 2.14443 1.05661 -3.11596 -1.00128 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00006 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00005 -0.00002 0.00007 -0.00003 0.00005 -0.00003 -0.00004 0.00029 -0.00003 0.00026 0.00015 0.00014 0.00017 0.00000 0.00004 0.00007 0.00011 0.00009 0.00014 0.00004 -0.00017 0.00001 -0.00020 0.00005 0.00003 0.00003 0.00002 0.00000 0.00001 0.00005 0.00003 0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00008 -0.00005 -0.00006 -0.00017 -0.00015 -0.00017 0.00002 0.00004 0.00002 -0.00003 -0.00022 0.00025 0.00011 0.00008 0.00006 -0.00003 0.00005 -0.00017 0.00003 0.00000 0.00007 0.00017 -0.00002 -0.00005 -0.00001 0.00001 -0.00007 0.00001 0.00002 0.00037 0.00003 0.00002 -0.00004 -0.00002 0.00006 -0.00004 0.00014 0.00000 0.00001 -0.00005 -0.00006 0.00005 0.00006 -0.00009 0.00002 -0.00001 -0.00002 0.00005 0.00005 -0.00011 0.00006 -0.00005 -0.00001 0.00004 0.00007 -0.00011 0.00022 -0.00010 -0.00012 0.00033 0.00002 -0.00046 0.00013 -0.00019 0.00016 0.00029 -0.00028 0.00053 0.00304 0.00007 0.00001 -0.00001 -0.00076 0.00086 -0.00153 0.00008 -0.00163 -0.00003 0.00017 0.00100 0.00027 0.00111 -0.00027 -0.00017 -0.00023 -0.00012 -0.00002 -0.00008 -0.00022 -0.00013 -0.00018 0.00027 0.00012 0.00017 0.00022 0.00007 0.00013 0.00032 0.00018 0.00023 0.00292 0.00291 0.00306 0.00214 0.00213 0.00228 -0.00003 -0.00017 0.00022 0.00008 0.00006 0.00005 -0.00003 0.00003 -0.00015 0.00003 0.00000 0.00006 0.00013 -0.00002 -0.00005 -0.00001 0.00000 -0.00006 0.00001 0.00001 0.00032 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00011 -0.00002 0.00002 -0.00003 -0.00005 0.00005 0.00004 -0.00007 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00010 0.00006 -0.00004 0.00000 0.00004 0.00004 -0.00008 0.00019 -0.00009 -0.00010 0.00028 0.00001 -0.00038 0.00010 -0.00013 0.00013 0.00025 0.00001 0.00050 0.00330 0.00021 0.00015 0.00016 -0.00076 0.00091 -0.00146 0.00018 -0.00154 0.00011 0.00020 0.00083 0.00028 0.00091 -0.00022 -0.00015 -0.00019 -0.00009 -0.00002 -0.00007 -0.00017 -0.00010 -0.00014 0.00023 0.00011 0.00015 0.00018 0.00006 0.00010 0.00025 0.00013 0.00017 0.00275 0.00276 0.00289 0.00216 0.00217 0.00230 3.55651 3.44726 3.55588 2.89531 2.64688 2.34231 2.35095 2.68685 2.63396 1.93677 2.91366 2.91813 2.79035 2.08467 2.08224 2.08438 2.08622 2.07856 2.08616 2.32709 2.97869 2.03135 2.07673 2.19372 2.00845 2.08098 1.78149 1.91004 1.90697 1.95722 1.93737 1.96176 1.91579 1.93094 1.91251 1.90410 1.90271 1.89746 1.91306 1.94094 1.90431 1.91333 1.89509 1.89645 2.23049 1.83434 2.21835 2.20944 2.12068 1.95306 1.91395 1.88590 1.90166 1.91366 1.93929 1.90854 3.18723 3.13090 3.17034 3.10868 -3.08874 1.11824 -1.03658 -0.07043 3.07200 3.11178 -0.02898 -0.03796 3.10446 -0.01125 3.13534 3.13880 0.00221 -1.06123 1.04103 3.13295 0.98127 3.08354 -1.10773 -3.09148 -0.98921 1.10271 0.95265 -1.16583 3.02571 -1.01121 -3.12968 1.06186 3.07477 0.95629 -1.13535 -2.07811 0.03251 2.14732 1.05877 -3.11378 -0.99898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000017 0.006351 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.274781e-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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 15 14 14 14 8 12 12 13 12 13 22 9 10 11 16 17 18 19 20 21 15 14 23 1.882 1.8243 1.8816 1.5321 1.4006 1.2395 1.2441 1.4218 1.3939 1.0249 1.5418 1.5442 1.4765 1.1032 1.1019 1.103 1.104 1.1 1.1039 1.2314 1.5761 1.0749 -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 = 0.0|-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 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 8 12 12 13 4 4 4 9 9 10 8 8 8 16 16 17 8 8 8 19 19 20 4 4 5 6 6 7 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 12 13 22 22 9 10 11 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 5 7 7 7 14 14 2 3 13 3 13 13 118.9888 125.6925 115.0766 119.2294 102.0731 109.4309 109.2624 112.1393 111.0048 112.4036 109.7638 110.6325 109.5826 109.0958 109.0181 108.7177 109.6079 111.2059 109.1141 109.6225 108.5826 108.6587 127.7956 105.0975 127.1068 126.5808 121.511 111.9077 109.6455 108.0536 108.9788 109.6392 111.121 109.3436 -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 = 0.0|-DE/DX = 0.0 A35 A36 A37 8 11 8 11 15 11 15 23 15 2 3 2 -1 -1 -2 182.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3866 181.6184 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 12 12 12 8 8 13 13 22 22 12 12 22 22 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 6 6 6 7 7 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 8 8 8 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 9 10 11 5 7 4 5 4 5 6 14 6 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 3 1 2 -176.9841 64.0617 -59.4008 -3.9922 175.9608 178.3759 -1.6707 -2.087 177.8664 -0.6562 179.5939 179.8242 0.0743 -60.7916 59.6552 179.5161 56.2281 176.6749 -63.4642 -177.1187 -56.6719 63.189 54.5694 -66.8034 173.3518 -57.9484 -179.3212 60.8341 176.1571 54.7843 -65.0604 -119.2249 1.7044 122.8667 60.5395 -178.5312 -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 0 264.4494999999999 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848735 0.000000 2.851523 2.848685 0.000000 4.861552 6.193088 4.883043 0.000000 5.221836 5.586402 5.191640 2.304819 0.000000 3.631719 2.842536 3.637719 4.228044 2.911642 0.000000 3.076300 3.975525 3.071719 2.218316 2.369658 2.330682 0.000000 6.333483 7.620769 6.308920 1.502103 2.877993 5.422683 3.659112 0.000000 6.713220 8.401706 6.756086 2.315114 4.287778 6.541072 4.468404 1.525179 0.000000 6.795171 8.059871 7.229972 2.460142 2.942678 5.643857 4.275850 1.518980 2.554203 0.000000 7.119401 7.974249 6.546706 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0.04822 0.24234 0.16280 -3.12679 2.06623 0.06406 0.09876 -0.16375 -0.00826 0.00167 0.00904 -0.00059 0.00682 0.00097 0.00588 0.00589 -0.00341 -0.02420 -0.00438 -0.01128 -0.07081 0.02311 0.05529 0.00898 0.14029 -0.00043 0.16437 -0.10101 -0.01102 -0.00091 0.01149 0.01095 -0.00491 -0.00077 -0.00228 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.22399 0.97458 1.01104 1.09112 0.90124 1.80326 1.78505 1.79990 0.22690 0.22862 0.22700 0.93432 0.70029 0.89352 0.92714 0.51338 0.82347 0.74386 1.22398 0.97485 1.01020 1.09634 0.89402 1.78702 1.79840 1.80270 0.22833 0.22705 0.22664 0.72730 0.87521 0.93055 0.55710 0.77626 0.88637 0.74386 1.22398 0.97459 1.01104 1.09126 0.90125 1.80317 1.80309 1.78195 0.22687 0.22667 0.22895 0.93343 0.93483 0.66006 0.92167 0.90810 0.43187 1.13235 0.85929 0.94557 0.90088 0.99513 1.18099 1.26302 0.20537 0.36923 0.46391 1.13247 0.85917 0.97780 0.83126 1.28770 1.07747 1.04551 0.38966 0.24514 0.32190 1.13250 0.85913 0.98443 0.82700 1.32000 1.05933 1.01841 0.39455 0.21121 0.29186 1.15917 0.83112 0.82627 0.73233 0.95157 1.03930 1.12332 0.11159 0.25230 0.40512 1.17449 0.81384 0.76047 0.46826 0.67009 0.92085 0.93359 0.01144 0.02046 0.01110 1.17421 0.81424 0.72791 0.70308 0.93341 0.86279 0.93365 0.21545 0.13845 0.21791 1.17418 0.81431 0.72459 0.70702 0.93913 0.95691 0.84518 0.22501 0.24207 0.10725 1.17449 0.81385 0.75904 0.21019 0.82855 0.90058 0.85267 0.15275 -0.01507 0.06903 1.17443 0.81430 0.80283 0.09619 0.84516 0.84675 0.81266 0.05071 0.09507 0.11331 1.17446 0.81417 0.78887 0.13910 0.86536 0.84983 0.79591 -0.01786 0.04524 0.10051 1.17446 0.81360 0.69555 1.09179 0.89401 0.84124 0.82661 0.26745 0.22290 0.18871 1.17451 0.81397 0.74596 0.53874 0.78583 0.92548 0.87043 0.21841 0.20393 0.22034 0.51051 0.25593 0.50925 0.24767 0.51026 0.26604 0.51053 0.25986 0.50296 0.21162 0.50989 0.25609 0.47784 0.16547 0.51666 0.18528 -3.1620 3.4789 -1.4679 4.9250 -101.8381 -108.5708 -105.9718 1.4269 -1.4874 6.5420 3.6222 -3.1106 -0.5116 1.4269 -1.4874 6.5420 -247.6187 -43.8990 24.3239 -86.9371 -16.4297 9.3800 -78.5929 -16.9284 -5.9853 -7.1177 -5872.7005 -839.9737 -706.5331 -146.7782 165.9204 -77.5041 56.9914 146.3474 29.0068 -1094.9045 -1095.6368 -250.3955 59.9231 86.0881 -12.3151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.4494999999999 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029647 0.000000 3.045858 3.029150 0.000000 4.892369 6.306238 4.870261 0.000000 5.296455 5.699080 5.266294 2.371908 0.000000 3.767240 2.954371 3.800079 4.288855 2.923888 0.000000 3.148098 4.068238 3.121453 2.240692 2.384158 2.357473 0.000000 6.386411 7.754586 6.319004 1.532090 2.926170 5.482112 3.697038 0.000000 6.862548 8.605797 6.782485 2.390135 4.379362 6.670178 4.583742 1.541841 0.000000 6.819619 8.244618 7.295657 2.511146 3.087002 5.770350 4.343302 1.544176 2.560520 0.000000 7.223110 8.103274 6.606725 2.453564 3.038544 5.689979 4.225545 1.476523 2.487859 2.510488 0.000000 4.440702 5.310808 4.413412 1.400638 1.239473 2.968971 1.421804 2.527660 3.725807 3.079655 2.997413 0.000000 2.820544 2.807895 2.826469 3.595860 2.986450 1.244086 1.393909 4.983166 5.964702 5.475023 5.363448 2.505412 0.000000 1.882035 1.824304 1.881574 4.637742 4.519471 2.466061 2.463013 6.137838 6.862940 6.746883 6.609145 3.840982 1.576087 0.000000 8.096729 8.629018 7.112101 3.542089 3.673655 6.190831 5.007199 2.707032 3.539374 3.596699 1.231437 3.845409 5.995876 7.255640 0.000000 6.477312 8.547939 6.820035 2.607883 4.736418 6.796221 4.633550 2.178199 1.103167 2.776109 3.436574 3.958786 6.007453 6.777007 4.567591 0.000000 6.804830 8.462537 6.320707 2.609989 4.724735 6.756140 4.577494 2.188327 1.101896 3.516342 2.729462 3.934530 5.950015 6.696941 3.578940 1.796246 0.000000 7.947639 9.657497 7.845526 3.379365 5.097761 7.596927 5.609425 2.175756 1.103011 2.831086 2.764993 4.628735 6.972402 7.935085 3.622476 1.796286 1.791890 0.000000 6.407057 8.159151 7.303509 2.702649 3.564183 5.895512 4.372920 2.178855 2.788073 1.103979 3.451857 3.340055 5.498555 6.633832 4.611189 2.547378 3.784514 3.175633 0.000000 6.777557 7.868280 7.264103 2.825409 2.458712 5.194648 4.199089 2.196173 3.519407 1.099959 2.752195 2.863703 5.126729 6.535232 3.654940 3.789049 4.360086 3.833712 1.801187 0.000000 7.902415 9.332834 8.308835 3.464579 4.020366 6.806743 5.410984 2.172457 2.803474 1.103943 2.800659 4.116015 6.551373 7.833923 3.702683 3.118466 3.821102 2.624572 1.792822 1.790412 0.000000 2.854533 4.340353 2.798033 2.261474 3.233161 3.245358 1.024881 3.789526 4.335493 4.609263 4.468614 2.075355 2.094885 2.546551 5.318982 4.265590 4.188103 5.421110 4.519114 4.697956 5.645841 0.000000 8.916926 9.179434 7.679152 4.547339 4.415685 6.758443 5.804458 3.781915 4.543710 4.599572 2.306048 4.710727 6.667354 7.918759 1.074933 5.599255 4.484022 4.531173 5.643785 4.556526 4.615043 6.159126 0.000000 0.8246564 0.1920983 0.1867800 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= 184 184 184 184 184 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 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 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= 5896 LenP2D= 18468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.37D-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= 183 183 183 183 184 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1968.77255616030 -1967.80611624446 0.966439915846 -1968.67535726005 -0.869241015591 -1969.13499914810 -0.459641888049 -1969.11571045421 0.019288693883 -1969.16432921021 -0.048618756000 -1969.16888560577 -0.004556395558 -1969.16925869821 -0.000373092435 -1969.16933479405 -0.000076095848 -1969.16934399686 -0.000009202806 -1969.16939668222 -0.000052685363 -1969.16939661262 0.000000069604 -1969.16939674293 -0.000000130309 -1969.16939704228 -0.000000299354 -1969.16939710485 -0.000000062572 -1969.16939710639 -0.000000001538 -1969.16939710651 -0.000000000121 -1969.16939710652 -0.000000000011 -1969.16939710652 -0.000000000001 -1969.16939711 19 1.963898172939e+03 -7.364935554411e+03 2.078050508609e+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= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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. -1.24402540e+00 1.36869858e+00 -5.77514655e-01 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 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001135198 0.052416430 0.026088075 0.043874230 -0.028912965 0.012428347 -0.010137022 0.002891541 -0.057551632 0.003648529 0.017435325 -0.008018202 -0.008062333 -0.056355768 0.029580635 0.005113721 -0.063102399 0.037265977 0.003026867 -0.000886379 0.000225901 0.005140091 0.008689701 0.000388499 -0.009344121 0.008258200 -0.004660634 -0.002902619 -0.009452106 0.016684581 0.007057357 0.028792896 0.021930272 0.026715250 0.042577016 -0.025524091 -0.021092959 0.057229492 -0.032054663 -0.019330745 -0.017358287 0.012125688 -0.006638607 -0.015316208 -0.012474404 0.001959680 0.000378162 0.004837195 0.000927472 -0.002742978 -0.002357660 -0.004601971 -0.001087257 0.000677206 0.001778550 0.006323681 -0.000406104 -0.001451776 0.001760869 -0.002900518 -0.005300582 0.001412231 -0.002187714 -0.000663286 -0.007266068 0.004136562 -0.008580528 -0.025685128 -0.018233317 0.063102399 0.021589612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1969.19832043890 -1969.19833359665 -0.000013157743 -1969.19833233979 0.000001256853 -1969.19833397815 -0.000001638362 -1969.19833400912 -0.000000030970 -1969.19833402847 -0.000000019350 -1969.19833403028 -0.000000001807 -1969.19833403047 -0.000000000193 -1969.19833403050 -0.000000000021 -1969.19833403 9 1.962615598826e+03 -7.296517315000e+03 2.044689302563e+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= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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. 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-0.25316 0.36183 0.57367 0.19888 -0.49876 0.09778 -0.97744 -0.77939 -0.30845 0.28764 -0.03764 0.20932 -0.28569 0.07956 0.02371 0.13589 0.11874 -0.03871 0.03287 -3.56760 0.95654 0.06439 0.09692 -0.23058 -0.00696 -0.00050 -0.00676 0.00711 0.00540 -0.00133 0.00493 -0.00362 0.00208 -0.01924 -0.00426 -0.01079 -0.05549 0.00886 -0.06002 0.00565 0.11011 -0.00625 0.14131 -0.12621 -0.00955 0.00142 0.01046 0.00255 -0.00391 -0.00077 -0.00220 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74388 1.22395 0.97495 1.01131 1.09479 0.91277 1.80307 1.78569 1.79755 0.22732 0.22908 0.22773 0.92709 0.70138 0.85726 0.95446 0.60947 0.82245 0.74388 1.22394 0.97521 1.01035 1.10250 0.90259 1.78603 1.79749 1.80282 0.22867 0.22742 0.22691 0.71063 0.85998 0.92872 0.59475 0.79472 0.91293 0.74388 1.22395 0.97495 1.01130 1.09478 0.91298 1.80272 1.80218 1.78143 0.22732 0.22723 0.22955 0.92284 0.91757 0.64571 0.94578 0.92693 0.51339 1.13243 0.85924 0.94956 0.91337 0.98736 1.15809 1.26103 0.22658 0.36905 0.47110 1.13256 0.85909 0.98225 0.85037 1.28576 1.05273 1.03437 0.40201 0.24718 0.34151 1.13260 0.85904 0.98892 0.85121 1.31629 1.03490 1.00425 0.40723 0.21790 0.31483 1.15914 0.83112 0.82929 0.71702 0.95717 1.03813 1.13121 0.09648 0.22992 0.41120 1.17456 0.81384 0.75635 0.49957 0.65902 0.90487 0.92350 0.02675 0.02723 0.01958 1.17424 0.81425 0.72777 0.70730 0.92449 0.86007 0.93133 0.20132 0.14024 0.21414 1.17422 0.81432 0.72615 0.70834 0.93247 0.95358 0.83506 0.20979 0.23473 0.10724 1.17452 0.81393 0.75875 0.25350 0.82239 0.88840 0.83879 0.15104 -0.02092 0.07375 1.17451 0.81432 0.80407 0.11860 0.83177 0.83740 0.79708 0.05307 0.08557 0.12658 1.17452 0.81422 0.79068 0.17116 0.85587 0.84555 0.78106 -0.01471 0.03111 0.11474 1.17493 0.81349 0.71108 1.07677 0.84205 0.77554 0.75166 0.21506 0.20709 0.18281 1.17455 0.81405 0.74457 0.57186 0.78011 0.90910 0.85288 0.22240 0.19480 0.22135 0.50846 0.26236 0.50816 0.24907 0.50729 0.26946 0.50809 0.26722 0.50558 0.21490 0.50723 0.26504 0.48013 0.15804 0.49789 0.21559 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 Cl O O O N C C C C C C C C H H H H H H H H 0.095802 0.170462 0.095521 -0.327814 -0.187826 -0.127167 -0.400691 0.194717 -0.695142 -0.695903 0.245851 0.357034 0.435791 -0.750467 -0.485670 0.229180 0.242767 0.223256 0.224691 0.279515 0.227737 0.361831 0.286527 0.00000 -1.35534605e+00 1.38234318e+00 -4.77047824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4449 3.5136 -1.2125 5.0678 -101.0051 -109.9269 -106.2835 0.6813 -0.8263 6.6900 4.7334 -4.1884 -0.5450 0.6813 -0.8263 6.6900 -262.0115 -45.3298 23.2592 -93.4899 -21.3632 8.5500 -82.5135 -17.9431 -6.3622 -8.2364 -6015.9828 -908.4187 -736.6163 -170.6974 162.4140 -81.0756 56.7576 138.7640 19.2148 -1134.4888 -1136.3044 -262.1353 66.4135 85.4177 -14.0647 0 -1969.198334 9.131E-9 2.836E-5 3.5191853,-3.1139959,-0.4051894,0.5065215,-0.6143015,4.9738343 C01[X(C8H8Cl3N1O3)] -1.3553461 1.3823432 -0.4770478 @ -0.000023793 -0.000016359 -0.000007976 -0.000011152 -0.000012759 -0.000015417 -0.000007038 0.000014490 -0.000035440 0.000006153 0.000029056 0.000002703 0.000003030 -0.000028242 0.000029132 0.000021179 0.000051402 -0.000026694 0.000061082 -0.000017726 0.000014300 -0.000001245 0.000021721 0.000013327 0.000015733 0.000007016 -0.000005287 0.000015092 -0.000020624 0.000029488 -0.000012096 -0.000028763 -0.000011345 -0.000002922 0.000006627 -0.000056021 -0.000125886 -0.000066212 0.000059540 0.000082740 0.000047920 -0.000004944 0.000006957 -0.000014997 0.000022042 -0.000005902 -0.000002306 0.000000624 -0.000007256 -0.000001437 0.000015696 0.000000133 -0.000003907 0.000006928 -0.000003402 -0.000001126 0.000001700 -0.000003323 0.000009478 -0.000007394 0.000000291 0.000001624 0.000001472 -0.000001874 0.000006316 -0.000020692 -0.000006503 0.000018807 -0.000005742 264.4494999999999 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000274879 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8Cl3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.4494999999999 0 1 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25811.inp" -scrdir="/scratch/" chk=000274879-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274879 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 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 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| 0.000132 0.000041 0.061967 0.014810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.408240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.0141262575 190 428 190 69 69 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 0 264.4494999999999 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029647 0.000000 3.045857 3.029150 0.000000 4.892368 6.306238 4.870260 0.000000 5.296455 5.699080 5.266294 2.371908 0.000000 3.767240 2.954371 3.800078 4.288855 2.923887 0.000000 3.148098 4.068238 3.121453 2.240692 2.384157 2.357472 0.000000 6.386411 7.754586 6.319004 1.532091 2.926170 5.482112 3.697038 0.000000 6.862547 8.605797 6.782484 2.390135 4.379362 6.670177 4.583742 1.541841 0.000000 6.819620 8.244619 7.295657 2.511147 3.087003 5.770350 4.343302 1.544176 2.560521 0.000000 7.223110 8.103274 6.606724 2.453564 3.038544 5.689978 4.225545 1.476523 2.487859 2.510489 0.000000 4.440702 5.310808 4.413412 1.400637 1.239473 2.968971 1.421804 2.527660 3.725807 3.079655 2.997413 0.000000 2.820544 2.807895 2.826468 3.595859 2.986450 1.244086 1.393909 4.983166 5.964702 5.475023 5.363448 2.505412 0.000000 1.882035 1.824304 1.881574 4.637742 4.519471 2.466061 2.463013 6.137839 6.862940 6.746884 6.609145 3.840983 1.576087 0.000000 8.096728 8.629017 7.112100 3.542089 3.673654 6.190830 5.007199 2.707032 3.539374 3.596699 1.231437 3.845409 5.995875 7.255640 0.000000 6.477311 8.547939 6.820034 2.607883 4.736418 6.796221 4.633549 2.178199 1.103167 2.776109 3.436574 3.958785 6.007453 6.777007 4.567591 0.000000 6.804829 8.462536 6.320707 2.609989 4.724735 6.756140 4.577493 2.188327 1.101895 3.516343 2.729462 3.934530 5.950015 6.696941 3.578940 1.796245 0.000000 7.947639 9.657496 7.845525 3.379365 5.097761 7.596926 5.609424 2.175756 1.103011 2.831086 2.764993 4.628734 6.972402 7.935086 3.622476 1.796286 1.791890 0.000000 6.407057 8.159151 7.303508 2.702649 3.564183 5.895512 4.372920 2.178854 2.788073 1.103979 3.451857 3.340055 5.498555 6.633833 4.611189 2.547378 3.784514 3.175633 0.000000 6.777557 7.868280 7.264102 2.825408 2.458712 5.194648 4.199088 2.196172 3.519407 1.099958 2.752196 2.863703 5.126728 6.535231 3.654940 3.789049 4.360085 3.833711 1.801187 0.000000 7.902415 9.332834 8.308835 3.464579 4.020366 6.806742 5.410984 2.172456 2.803475 1.103942 2.800659 4.116014 6.551373 7.833923 3.702683 3.118467 3.821102 2.624572 1.792822 1.790412 0.000000 2.854533 4.340352 2.798032 2.261474 3.233161 3.245357 1.024881 3.789527 4.335493 4.609264 4.468613 2.075355 2.094884 2.546551 5.318982 4.265590 4.188102 5.421110 4.519115 4.697956 5.645841 0.000000 8.916926 9.179433 7.679151 4.547339 4.415685 6.758442 5.804458 3.781915 4.543710 4.599572 2.306048 4.710727 6.667354 7.918759 1.074934 5.599255 4.484022 4.531173 5.643785 4.556526 4.615043 6.159126 0.000000 C8H8Cl3NO3 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 0 264.4494999999999 AuxInfo=1/0/N:15,9,10,11,13,12,8,14,1,2,3,7,6,5,4/E:(2,3)(9,10,11)/CRV:1.2,4.2,5.3,6.3,13.1,14.1/rA:23ClClClOO1O1NCCCC2C3C3CC2HHHHHHHH/rB:;;;;;;s4;s8;s8;s8;s4s5s7;s6s7;s1s2s3s13;s11;s9;s9;s9;s10;s10;s10;s7;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8246565 0.1920983 0.1867800 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= 5896 LenP2D= 18468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.37D-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= 184 184 184 184 184 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1968.78303779730 -1966.80914426186 1.973893535443 -1968.31184474572 -1.502700483862 -1969.14289187157 -0.831047125855 -1969.12707743701 0.015814434564 -1969.17974140467 -0.052663967662 -1969.19671594238 -0.016974537706 -1969.19794417342 -0.001228231039 -1969.19812411683 -0.000179943409 -1969.19814451634 -0.000020399518 -1969.19814767394 -0.000003157600 -1969.19829806589 -0.000150391944 -1969.19829801265 0.000000053235 -1969.19829803716 -0.000000024507 -1969.19829838284 -0.000000345684 -1969.19829843252 -0.000000049675 -1969.19829843563 -0.000000003112 -1969.19829843599 -0.000000000359 -1969.19829843604 -0.000000000054 -1969.19829843603 0.000000000015 -1969.19829844 20 1.962615442951e+03 -7.296516810554e+03 2.044688942910e+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= 402653184 MDV= 237894116 LenX= 237894116 LenY= 237857575 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120549. 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= 1.16D-14 1.39D-09 XBig12= 2.38D+02 5.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.16D-14 1.39D-09 XBig12= 1.68D+02 1.90D+00. 69 vectors produced by pass 2 Test12= 1.16D-14 1.39D-09 XBig12= 1.11D+00 1.53D-01. 69 vectors produced by pass 3 Test12= 1.16D-14 1.39D-09 XBig12= 1.12D-03 3.81D-03. 56 vectors produced by pass 4 Test12= 1.16D-14 1.39D-09 XBig12= 4.70D-07 8.14D-05. 14 vectors produced by pass 5 Test12= 1.16D-14 1.39D-09 XBig12= 6.18D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 1.16D-14 1.39D-09 XBig12= 1.64D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.957 4.667 128.221 9.221 -6.415 113.446 218.851 10.191 280.184 24.743 -8.455 211.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT994S Fri Mar 9 13:03:08 2018 -100.74332 -100.74310 -100.74195 -18.82741 -18.79528 -18.78173 -14.08392 -10.09957 -10.08187 -10.06694 -10.01940 -9.92935 -9.92405 -9.91282 -9.90778 -9.22187 -9.22164 -9.22058 -7.04839 -7.04818 -7.04765 -7.03371 -7.03346 -7.03345 -7.03325 -7.03215 -7.03161 -1.03981 -1.00874 -0.96071 -0.89976 -0.86971 -0.78424 -0.78206 -0.76890 -0.68855 -0.67775 -0.64965 -0.60995 -0.57498 -0.55938 -0.52949 -0.48671 -0.47582 -0.46353 -0.44524 -0.44120 -0.42807 -0.42564 -0.40610 -0.40100 -0.38175 -0.37664 -0.36631 -0.35282 -0.33996 -0.33577 -0.32525 -0.32367 -0.31724 -0.29805 -0.29607 -0.28555 -0.28320 -0.27919 -0.26804 -0.26266 -0.25510 -0.24154 -0.11863 -0.11163 -0.05822 -0.05168 -0.03778 -0.00770 0.00130 0.04971 0.05453 0.07074 0.08764 0.09302 0.10378 0.11283 0.12098 0.14780 0.15284 0.16157 0.16857 0.17066 0.17513 0.18336 0.19518 0.21227 0.23061 0.23572 0.25170 0.26170 0.26596 0.28552 0.29038 0.29505 0.30259 0.31706 0.32015 0.32694 0.33613 0.36256 0.37110 0.38041 0.39242 0.40835 0.43700 0.44713 0.46646 0.47465 0.49815 0.51648 0.53879 0.54216 0.54940 0.56085 0.56707 0.58885 0.59318 0.60304 0.65127 0.65607 0.67569 0.68280 0.70973 0.71757 0.72690 0.73814 0.74869 0.78158 0.78817 0.80308 0.82188 0.83179 0.87118 0.87543 0.88625 0.90939 0.93025 0.93658 0.94529 0.96505 0.98629 1.03035 1.03655 1.05823 1.06621 1.09802 1.11842 1.16150 1.20579 1.22577 1.26381 1.30859 1.37394 1.62163 1.66185 1.75121 5.82889 5.83342 5.85453 5.85732 5.86614 5.87775 5.87935 5.88063 5.88435 8.55642 8.65626 8.71785 22.31617 22.36015 22.37703 22.47264 22.55511 22.61006 22.62251 22.74649 31.43061 41.48989 41.50869 41.52634 217.42823 217.53245 217.60479 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 Cl O O O N C C C C C C C C H H H H H H H H 0.095820 0.170479 0.095539 -0.327837 -0.187795 -0.127158 -0.400638 0.194829 -0.695120 -0.696020 0.245761 0.356951 0.435766 -0.750525 -0.485593 0.229161 0.242751 0.223254 0.224720 0.279529 0.227772 0.361834 0.286518 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 Cl O O O N C C C C C C C C 0.095820 0.170479 0.095539 -0.327837 -0.187795 -0.127158 -0.038804 0.194829 0.000047 0.036001 0.245761 0.356951 0.435766 -0.750525 -0.199075 0.00000 1.28031527e+00 1.47431750e+00 4.03167793e-01 1.58956834e+02 4.66707627e+00 1.28221071e+02 9.22120283e+00 -6.41473647e+00 1.13445643e+02 -14.4361 -8.4603 -3.0537 -0.0015 -0.0012 0.0023 3.5862 26.8570 50.8637 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 -13.3819 26.8416 50.8604 63.6758 85.0496 99.9486 135.5968 162.3954 168.2365 187.9241 199.1204 203.6455 225.7004 249.8700 264.2480 270.6284 287.8018 330.1522 357.1195 366.1320 385.6912 406.7407 522.4502 536.4322 580.9351 613.4648 637.7653 653.5531 683.6465 697.4266 733.5189 749.4871 763.5847 774.7250 806.5571 931.3488 943.9168 947.6412 961.8701 1010.5132 1096.3932 1153.7126 1174.7519 1201.7840 1238.5726 1376.3285 1394.5862 1449.6513 1461.6018 1463.4525 1468.8182 1487.6013 1657.0557 1710.0686 2141.3166 3001.7321 3005.1259 3097.5303 3110.1396 3117.2000 3130.8719 3426.2537 3515.5460 7.6842 7.7488 7.2619 7.7609 7.7018 7.5342 5.3291 2.9097 7.0998 9.3182 1.4386 2.5652 7.4120 1.1554 18.8138 12.6394 6.7410 5.3158 2.8453 9.1718 7.5145 4.9958 6.0186 5.5847 6.4681 6.0589 1.2294 1.9113 1.2540 7.3085 3.3602 5.9322 8.6150 8.1013 5.3906 1.5672 3.1797 3.6261 8.1048 1.3162 2.7704 2.5303 3.2081 4.2203 2.9049 1.1963 1.2019 1.0658 1.6772 1.0777 1.0852 1.0506 7.4520 11.5667 6.0143 1.0356 1.0352 1.1002 1.1005 1.1011 1.1005 1.1605 1.0771 0.0008 0.0033 0.0111 0.0185 0.0328 0.0443 0.0577 0.0452 0.1184 0.1939 0.0336 0.0627 0.2225 0.0425 0.7740 0.5454 0.3290 0.3414 0.2138 0.7244 0.6586 0.4870 0.9679 0.9468 1.2861 1.3435 0.2946 0.4810 0.3453 2.0945 1.0652 1.9633 2.9595 2.8649 2.0661 0.8009 1.6692 1.9186 4.4180 0.7919 1.9621 1.9844 2.6085 3.5913 2.6255 1.3351 1.3772 1.3197 2.1110 1.3599 1.3794 1.3698 12.0559 19.9291 16.2479 5.4977 5.5081 6.2192 6.2717 6.3038 6.3555 8.0266 7.8432 1.1457 0.7776 0.9175 0.2669 6.0974 1.2806 5.2772 1.5242 0.5596 0.7246 0.4159 1.0343 1.5451 0.3624 0.3756 0.4175 2.6197 4.1461 2.3466 0.0543 6.3146 5.2142 28.9138 20.0518 71.7828 9.0145 65.2145 24.6846 53.4416 20.0553 121.0744 16.6369 55.0968 110.1065 205.3006 2.3015 21.4194 0.3453 131.3168 6.8186 699.9080 44.1345 22.6131 13.8804 60.5717 33.4906 25.6955 43.8720 645.2426 43.1855 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