Gaussian 09 GINC-KIMIK2032 CBGUSER 000235916 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 470.88669999999985 0 1 AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5630.inp" -scrdir="/scratch/" chk=000235916.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 000235916 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 79 79 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 7 8 22 23 12 13 9 13 12 13 10 11 12 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 2.0082 1.9934 1.7221 1.7236 1.1943 1.1938 1.5086 1.4467 1.4176 1.4349 1.5152 1.5184 1.5838 1.4059 1.4039 1.4074 1.4014 1.3958 1.0937 1.3942 1.0945 1.3967 1.0925 1.3987 1.0947 1.3973 1.0908 1.3986 1.0907 1.397 1.0912 1.3953 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 9 2 2 12 7 7 7 10 10 11 9 9 14 9 9 15 5 5 8 6 6 7 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 3 3 18 4 4 19 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 13 13 12 13 13 10 11 12 11 12 12 14 16 16 15 17 17 8 9 9 7 8 8 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 22 30 30 23 31 31 18 20 20 19 21 21 115.8106 112.6952 111.8488 122.3325 120.8752 115.8117 112.1774 110.3127 101.849 112.7969 110.5984 108.5148 118.9719 121.2421 119.7452 117.9929 122.038 119.9678 125.5924 130.1627 104.2189 128.6057 127.5259 103.7445 120.4239 120.1224 119.453 120.3393 120.0232 119.6325 120.3234 121.1023 118.5743 120.1222 120.7594 119.118 118.7722 120.6003 120.6275 118.7136 120.6329 120.6531 118.8788 120.4935 120.6277 118.9358 120.3862 120.6775 119.0717 119.0731 121.8552 118.9688 119.1112 121.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 1 1 1 13 13 13 1 1 9 9 2 2 13 13 2 2 12 12 7 7 11 11 12 12 7 7 10 10 12 12 7 7 10 10 11 11 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 10 10 24 24 11 11 25 25 10 10 26 26 11 11 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 31 31 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 11 12 10 11 12 6 8 6 8 5 9 5 9 6 7 6 7 14 16 14 16 14 16 15 17 15 17 15 17 5 8 5 8 5 8 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 22 28 22 28 23 29 23 29 22 30 22 30 23 31 23 31 3 20 3 20 4 21 4 21 3 18 3 18 4 19 4 19 -29.1101 97.5494 -147.3859 101.8608 -131.4797 -16.415 -38.1428 145.7076 -170.6862 13.1642 6.8576 -174.8392 175.6086 -6.0883 -11.1937 165.0124 179.8784 -3.9155 90.2631 -87.406 -35.0448 147.2861 -156.777 25.5539 169.5483 -10.8685 -64.139 115.4442 58.7633 -121.6535 -168.8909 12.9147 71.7102 -106.4843 -52.5108 129.2947 -178.0667 1.6221 -0.362 179.3268 178.111 -1.8062 0.4597 -179.4575 179.2871 -1.5292 -0.3051 178.8786 -179.1722 1.0686 0.403 -179.3562 0.0714 -179.9666 -179.6195 0.3425 -0.0184 179.7401 -179.2052 0.5532 -0.2641 179.8169 179.6552 -0.2639 -0.1754 -179.9415 179.5877 -0.1783 -179.9431 0.1272 0.0948 -179.8348 -179.7789 0.2513 0.4628 -179.5071 -179.9609 -0.0312 -0.0419 179.8877 179.8753 -0.1548 -0.3593 179.6105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 12880 NPrTT= 64021 LenC2= 11203 LenP2D= 35945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 5.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00444 0.00693 0.01051 0.01237 0.01337 0.01483 0.01745 0.02027 0.02049 0.02073 0.02084 0.02108 0.02111 0.02119 0.02126 0.02129 0.02130 0.02131 0.02134 0.02135 0.02144 0.02147 0.02218 0.02554 0.03666 0.06276 0.07717 0.10489 0.12930 0.13724 0.14543 0.15944 0.15989 0.16000 0.16001 0.16010 0.16020 0.16064 0.16081 0.20150 0.20324 0.21289 0.22017 0.22046 0.22954 0.23157 0.23418 0.24062 0.24197 0.24998 0.25000 0.25000 0.25031 0.25593 0.27752 0.28938 0.29556 0.30548 0.31203 0.33000 0.33258 0.34324 0.34443 0.34499 0.34630 0.34695 0.34725 0.34737 0.34881 0.36470 0.38352 0.40498 0.41608 0.41655 0.41843 0.42150 0.44948 0.45340 0.45728 0.45935 0.46015 0.46124 0.46341 0.48489 0.92960 1.07811 RFO step: Lambda=-2.88506650D-07. 1 2 0.00112426 0.00000073 0.00000061 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.65347 3.62778 3.43756 3.43966 2.35074 2.34405 2.82139 2.63603 2.62761 2.75934 2.90740 2.90330 3.01631 2.67772 2.67936 2.68209 2.67413 2.66633 2.06786 2.66299 2.06808 2.66385 2.07053 2.66921 2.06702 2.66001 2.06640 2.66352 2.06637 2.66210 2.06634 2.65923 2.06650 2.15763 2.08187 2.01754 2.16813 2.11005 2.00486 1.94436 1.96486 1.75072 2.00042 1.92342 1.86126 2.09647 2.10696 2.07644 2.07962 2.11983 2.08151 2.24835 2.19121 1.84361 2.27571 2.20183 1.80561 2.10908 2.09601 2.07810 2.10579 2.09552 2.08167 2.10972 2.10521 2.06821 2.10583 2.09723 2.08012 2.07398 2.10626 2.10294 2.07463 2.10549 2.10305 2.07361 2.10734 2.10224 2.07451 2.10484 2.10383 2.08048 2.07919 2.12351 2.07877 2.08054 2.12386 -0.91018 1.36492 -2.94587 1.98531 -2.02277 -0.05038 -0.17436 2.97475 -3.08122 0.06789 0.04404 -3.09239 -3.11618 0.03057 -0.07106 3.06344 3.08849 -0.06020 1.67923 -1.37407 -0.57724 2.65265 -2.67659 0.55330 -3.08590 0.12783 -0.83966 2.37407 1.29380 -1.77565 -3.12665 0.00999 1.10529 -2.04125 -1.07597 2.06068 -3.06082 0.07905 -0.00598 3.13388 3.06410 -0.08810 0.00980 3.14079 -3.08840 0.03141 -0.01734 3.10247 3.09322 -0.04946 0.02384 -3.11884 0.00013 3.13875 -3.13975 -0.00114 -0.00005 3.13476 -3.12003 0.01478 -0.00763 3.13236 -3.13884 0.00115 -0.01277 3.13311 3.12990 -0.00742 -3.13739 0.00212 0.00717 -3.13651 -3.13659 0.01148 0.01177 -3.12334 3.14110 0.00159 0.00111 -3.13840 -3.14024 -0.00514 -0.00293 3.13218 -0.00004 0.00000 -0.00008 -0.00009 -0.00013 -0.00015 0.00006 -0.00001 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00008 0.00006 0.00002 0.00007 -0.00009 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 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 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00006 -0.00016 -0.00014 -0.00018 -0.00012 -0.00002 0.00000 0.00008 0.00015 0.00007 -0.00009 0.00012 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00004 0.00015 0.00006 0.00000 -0.00007 0.00006 0.00001 -0.00002 0.00004 0.00006 0.00001 -0.00011 0.00012 -0.00016 0.00004 -0.00001 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0.00005 0.00005 -0.00002 -0.00002 -0.00045 -0.00011 -0.00008 -0.00014 0.00010 0.00002 0.00008 -0.00007 0.00001 -0.00023 -0.00020 0.00012 -0.00017 0.00005 -0.00008 -0.00001 -0.00001 -0.00007 0.00004 0.00004 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00009 -0.00003 -0.00006 -0.00003 0.00017 -0.00009 0.00007 -0.00009 -0.00002 0.00011 0.00003 -0.00019 -0.00008 -0.00024 0.00022 0.00031 -0.00041 0.00041 0.00002 0.00017 -0.00019 0.00003 0.00003 -0.00002 0.00000 -0.00014 0.00021 -0.00007 0.00002 -0.00007 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00008 0.00000 -0.00006 0.00006 -0.00009 0.00003 0.00005 -0.00006 0.00005 0.00001 -0.00005 -0.00003 0.00008 -0.00007 0.00005 0.00002 -0.00007 -0.00004 0.00011 -0.00005 -0.00007 0.00012 -0.00058 -0.00104 -0.00080 0.00011 -0.00035 -0.00011 0.00113 0.00039 0.00044 -0.00030 -0.00031 -0.00033 -0.00075 -0.00076 -0.00043 0.00027 -0.00001 0.00069 -0.00176 -0.00204 -0.00132 -0.00160 -0.00172 -0.00200 0.00136 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0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00002 -0.00008 0.00006 -0.00007 0.00002 0.00005 -0.00005 0.00004 0.00000 -0.00004 -0.00002 0.00007 -0.00007 0.00006 0.00002 -0.00006 -0.00003 0.00009 -0.00004 -0.00007 0.00010 -0.00176 -0.00215 -0.00202 0.00010 -0.00029 -0.00016 0.00264 0.00143 0.00084 -0.00037 -0.00094 -0.00012 -0.00178 -0.00096 -0.00109 0.00005 -0.00028 0.00086 -0.00135 -0.00168 -0.00093 -0.00127 -0.00124 -0.00157 -0.00007 -0.00003 -0.00037 -0.00032 -0.00004 0.00001 0.00143 0.00065 0.00131 0.00052 0.00125 0.00047 -0.00004 -0.00007 0.00030 0.00027 0.00001 -0.00009 -0.00031 -0.00040 0.00003 0.00022 -0.00002 0.00017 -0.00006 -0.00051 -0.00002 -0.00047 -0.00009 0.00000 -0.00007 0.00002 0.00011 0.00011 -0.00008 -0.00008 0.00012 0.00007 0.00021 0.00017 -0.00002 0.00006 0.00042 0.00050 0.00005 -0.00010 -0.00004 -0.00019 -0.00014 -0.00016 -0.00013 -0.00015 -0.00006 0.00009 -0.00002 0.00014 0.00009 0.00012 0.00001 0.00004 3.65312 3.62773 3.43732 3.43938 2.35066 2.34395 2.82146 2.63595 2.62770 2.75925 2.90727 2.90334 3.01626 2.67771 2.67929 2.68209 2.67414 2.66628 2.06790 2.66301 2.06808 2.66387 2.07051 2.66920 2.06702 2.66001 2.06638 2.66350 2.06634 2.66205 2.06631 2.65918 2.06647 2.15784 2.08194 2.01767 2.16804 2.10996 2.00503 1.94440 1.96465 1.75069 2.00024 1.92365 1.86146 2.09619 2.10721 2.07650 2.07978 2.11965 2.08152 2.24836 2.19129 1.84352 2.27570 2.20199 1.80548 2.10907 2.09596 2.07815 2.10577 2.09554 2.08168 2.10968 2.10528 2.06817 2.10586 2.09715 2.08018 2.07392 2.10627 2.10299 2.07458 2.10553 2.10305 2.07356 2.10731 2.10231 2.07443 2.10490 2.10385 2.08042 2.07916 2.12360 2.07873 2.08047 2.12396 -0.91194 1.36277 -2.94789 1.98541 -2.02306 -0.05054 -0.17172 2.97618 -3.08038 0.06753 0.04310 -3.09251 -3.11797 0.02961 -0.07215 3.06349 3.08821 -0.05934 1.67788 -1.37575 -0.57817 2.65138 -2.67783 0.55172 -3.08597 0.12780 -0.84003 2.37375 1.29376 -1.77565 -3.12522 0.01064 1.10660 -2.04073 -1.07472 2.06114 -3.06086 0.07898 -0.00569 3.13415 3.06411 -0.08819 0.00949 3.14039 -3.08837 0.03163 -0.01736 3.10264 3.09315 -0.04997 0.02381 -3.11931 0.00004 3.13874 -3.13982 -0.00112 0.00007 3.13487 -3.12010 0.01470 -0.00751 3.13243 -3.13863 0.00131 -0.01279 3.13316 3.13032 -0.00691 -3.13734 0.00201 0.00713 -3.13670 -3.13673 0.01132 0.01165 -3.12349 3.14104 0.00168 0.00110 -3.13826 -3.14015 -0.00502 -0.00292 3.13222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000028 0.006843 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.897354e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 7 8 22 23 12 13 9 13 12 13 10 11 12 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 1.9333 1.9197 1.8191 1.8202 1.244 1.2404 1.493 1.3949 1.3905 1.4602 1.5385 1.5364 1.5962 1.417 1.4179 1.4193 1.4151 1.411 1.0943 1.4092 1.0944 1.4096 1.0957 1.4125 1.0938 1.4076 1.0935 1.4095 1.0935 1.4087 1.0935 1.4072 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 9 2 2 12 7 7 7 10 10 11 9 9 14 9 9 15 5 5 8 6 6 7 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 3 3 18 4 4 19 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 13 13 12 13 13 10 11 12 11 12 12 14 16 16 15 17 17 8 9 9 7 8 8 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 22 30 30 23 31 31 18 20 20 19 21 21 123.6231 119.2826 115.5968 124.2245 120.8969 114.8699 111.4034 112.5784 100.3091 114.6155 110.2039 106.6423 120.1191 120.7197 118.9713 119.1535 121.4574 119.2618 128.8208 125.5472 105.6313 130.3888 126.1557 103.4539 120.8412 120.0924 119.0664 120.6529 120.0647 119.2708 120.8778 120.6197 118.4998 120.6554 120.1626 119.182 118.8306 120.6795 120.4897 118.8676 120.6356 120.4957 118.809 120.7415 120.4495 118.8606 120.5984 120.5405 119.2028 119.1289 121.6681 119.1048 119.2062 121.6879 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 1 1 1 13 13 13 1 1 9 9 2 2 13 13 2 2 12 12 7 7 11 11 12 12 7 7 10 10 12 12 7 7 10 10 11 11 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 10 10 24 24 11 11 25 25 10 10 26 26 11 11 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 31 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 11 12 10 11 12 6 8 6 8 5 9 5 9 6 7 6 7 14 16 14 16 14 16 15 17 15 17 15 17 5 8 5 8 5 8 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 22 28 22 28 23 29 23 29 22 30 22 30 23 31 23 31 3 20 3 20 4 21 4 21 3 18 3 18 4 19 4 -52.1494 78.2041 -168.7858 113.75 -115.8965 -2.8864 -9.9903 170.4407 -176.5409 3.8901 2.5232 -177.1808 -178.5442 1.7517 -4.0713 175.5222 176.9573 -3.4493 96.2129 -78.7284 -33.0733 151.9854 -153.3572 31.7016 -176.809 7.3241 -48.109 136.0241 74.1295 -101.7374 -179.1441 0.5725 63.3283 -116.9552 -61.6485 118.0681 -175.3721 4.529 -0.3428 179.5583 175.5599 -5.0476 0.5614 179.9539 -176.9523 1.7996 -0.9934 177.7585 177.2283 -2.8337 1.3658 -178.6962 0.0075 179.837 -179.8946 -0.0651 -0.0026 179.6088 -178.7643 0.8471 -0.437 179.4708 -179.8421 0.0657 -0.7315 179.5137 179.3299 -0.4249 -179.7593 0.1213 0.4109 -179.7085 -179.7134 0.6578 0.6746 -178.9542 179.9719 0.0912 0.0639 -179.8168 -179.9226 -0.2942 -0.1677 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.88669999999985 AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838981 0.000000 6.121729 8.920886 0.000000 7.645497 9.099141 9.957123 0.000000 5.348087 3.261423 7.077829 6.694639 0.000000 3.222364 3.284806 8.088175 8.794065 4.639873 0.000000 2.008181 4.170846 6.705453 6.729235 3.571234 2.381872 0.000000 4.025966 1.993377 7.391258 7.706439 2.325246 2.360297 2.266820 0.000000 2.991116 4.312447 6.016880 6.018224 2.524819 3.603908 1.508600 2.370821 0.000000 3.088064 5.194626 4.502387 6.726084 3.219918 4.413752 2.509478 3.329047 1.515221 0.000000 3.800125 5.280930 6.751463 4.500656 3.057906 4.707206 2.484320 3.506496 1.518414 2.526735 0.000000 4.210185 3.000954 6.769250 6.682953 1.194336 3.558933 2.401122 1.417583 1.583768 2.548090 2.518175 0.000000 2.892686 2.994712 7.371855 7.835793 3.550719 1.193781 1.446713 1.434936 2.448128 3.377178 3.604151 2.416604 0.000000 3.267648 6.564542 3.986158 6.419932 4.420320 5.439520 3.336001 4.647741 2.517135 1.405858 2.899430 3.826617 4.483146 0.000000 5.087649 5.848145 6.855331 3.985622 2.997628 5.902926 3.782714 4.293987 2.508502 3.103647 1.407437 3.009474 4.743608 3.354562 0.000000 3.833845 4.994952 3.987697 7.986537 3.356747 4.617326 3.339556 3.434727 2.544313 1.403926 3.774419 2.875927 3.705976 2.430215 4.164477 0.000000 3.794567 6.022840 7.653848 3.990472 4.285837 4.930157 2.805513 4.294755 2.554814 3.592305 1.401387 3.630831 4.024918 3.669186 2.432120 4.924209 0.000000 4.120572 7.556448 2.693783 7.450874 5.434063 6.442291 4.557043 5.725364 3.807651 2.431462 4.265386 4.950178 5.574817 1.395783 4.524424 2.809275 5.024407 0.000000 6.099452 6.988650 7.824942 2.694789 4.194521 7.043322 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.22338 0.75996 1.25166 1.34932 0.97706 0.44749 0.48825 0.26086 0.02111 0.02645 0.01518 1.22430 0.75539 1.40887 0.92737 1.22186 0.54377 0.22746 0.40157 0.02198 0.01833 0.02263 0.74382 1.22404 0.97439 1.00989 1.08878 0.92435 1.78914 1.79719 1.80259 0.22785 0.22736 0.22732 0.75668 0.85739 0.92160 0.64411 0.81756 0.95384 0.74381 1.22405 0.97435 1.00994 1.08801 0.92410 1.78970 1.79584 1.80342 0.22796 0.22774 0.22694 0.76212 0.83720 0.93577 0.66592 0.80864 0.95013 1.13247 0.85913 0.97939 0.83943 1.03062 1.28649 1.08762 0.33154 0.39488 0.17261 1.13247 0.85915 0.98032 0.83028 1.04584 1.14200 1.21829 0.34262 0.24906 0.31944 1.15984 0.83030 0.85360 0.92171 1.11278 0.90339 0.85261 0.43358 0.11982 0.25446 1.15963 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AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.819916 0.000000 6.749745 9.145087 0.000000 7.536315 8.846236 10.507947 0.000000 5.426317 3.308734 7.099147 6.769606 0.000000 3.238025 3.244018 8.446777 8.687015 4.736388 0.000000 1.933332 4.084829 6.794522 6.903668 3.584063 2.393077 0.000000 4.094764 1.919741 7.688074 7.580325 2.376860 2.409971 2.241815 0.000000 3.027134 4.262382 6.171106 6.168445 2.530586 3.651304 1.493018 2.382679 0.000000 3.402835 5.226535 4.635298 6.967848 3.150200 4.589731 2.504536 3.448391 1.538529 0.000000 3.689799 5.134485 6.980477 4.633491 3.064366 4.655709 2.520104 3.409808 1.536363 2.587779 0.000000 4.258588 2.936236 6.924339 6.748738 1.243957 3.581672 2.372717 1.390469 1.596162 2.571195 2.512527 0.000000 2.884743 2.948957 7.639680 7.755182 3.607513 1.240420 1.394925 1.460179 2.444273 3.485157 3.516554 2.402764 0.000000 3.664502 6.602124 4.102255 6.734315 4.332562 5.662931 3.407648 4.771832 2.561804 1.416987 2.988860 3.856532 4.623329 0.000000 4.964737 5.918266 6.924062 4.102323 3.176051 5.960175 3.833377 4.363562 2.549383 3.066996 1.419302 3.169721 4.768950 3.196510 0.000000 4.191813 5.086696 4.100951 8.268074 3.320264 4.792576 3.261692 3.607106 2.570231 1.417857 3.855987 2.922627 3.818636 2.442225 4.236028 0.000000 3.661367 5.562806 8.132358 4.104724 4.150582 4.668262 2.858002 3.958474 2.575278 3.787453 1.415091 3.465642 3.754841 4.047825 2.445477 5.072706 0.000000 4.609298 7.634957 2.790886 7.849378 5.350347 6.700428 4.610104 5.888595 3.864499 2.459392 4.382793 4.998029 5.741182 1.410963 4.407790 2.827259 5.442125 0.000000 5.942612 6.949467 8.010797 2.792038 4.316882 7.029025 4.977053 5.520370 3.853386 4.429794 2.457573 4.411549 5.897950 4.334051 1.409194 5.629486 2.829624 5.459834 0.000000 5.043733 6.359635 2.790763 9.205672 4.560824 5.978952 4.503262 4.984256 3.869448 2.459453 5.017211 4.311821 5.111515 2.827832 5.213863 1.409649 6.246539 2.459259 6.540236 0.000000 4.899262 6.654387 9.079954 2.791590 5.086263 5.970545 4.269437 5.209763 3.873170 4.959701 2.456797 4.634913 5.112279 4.997178 2.829279 6.288597 1.412483 6.327030 2.459793 7.395253 0.000000 5.203384 7.510835 1.819080 9.001739 5.422938 6.817015 5.037351 5.954299 4.352309 2.816226 5.206983 5.158343 5.923792 2.426452 5.264020 2.426004 6.378436 1.407614 6.448578 1.408723 7.390660 0.000000 5.892821 7.260286 9.005894 1.820189 5.135615 7.014078 5.129383 5.857867 4.348389 5.196023 2.813313 4.999838 6.020042 5.093811 2.426992 6.498838 2.427782 6.314060 1.409474 7.499341 1.407202 7.400011 0.000000 3.618716 7.015627 4.956144 5.870866 4.728850 5.917509 3.549894 5.133133 2.765905 2.181776 2.644733 4.219278 4.888937 1.094263 2.827498 3.437893 3.461099 2.165274 3.721222 3.922060 4.222485 3.415528 4.310313 0.000000 5.416161 5.966291 6.256319 4.958001 2.861844 6.306579 4.203629 4.488099 2.744744 2.811710 2.183662 3.141817 5.071961 2.990658 1.094380 3.736142 3.439406 3.993053 2.166004 4.578981 3.923425 4.666775 3.417661 2.937500 0.000000 4.536595 4.209644 4.949832 8.692143 2.929026 4.348734 3.309058 3.004138 2.789584 2.189375 4.199210 2.562242 3.447630 3.442578 4.669065 1.095680 5.359970 3.922800 6.073820 2.159070 6.625765 3.412760 6.904951 4.355169 4.192651 0.000000 3.051293 5.337385 8.450406 4.959081 4.579657 3.927328 2.466598 3.773126 2.790958 4.084411 2.180455 3.664975 3.226802 4.456802 3.440377 5.274665 1.093820 5.830062 3.923361 6.480932 2.167531 6.693150 3.416936 3.956203 4.349201 5.472360 0.000000 5.192924 8.669439 2.922187 7.964909 6.306898 7.594782 5.447481 6.883286 4.741637 3.452204 5.024142 5.972548 6.662090 2.181974 4.936560 3.920721 5.957092 1.093494 5.785679 3.447580 6.679210 2.176936 6.584551 2.500572 4.590146 5.016218 6.382307 0.000000 6.939336 7.696488 8.242251 2.922552 4.843715 8.023467 5.959598 6.362114 4.727958 5.102850 3.451039 5.160953 6.861699 4.911042 2.179896 6.195476 3.923006 5.859651 1.093475 6.975652 3.447748 6.811431 2.178661 4.355084 2.501564 6.664256 5.016674 6.096817 0.000000 5.867741 6.605371 2.920770 10.212220 5.091856 6.447266 5.290076 5.478857 4.749574 3.452685 5.981638 4.937539 5.687046 3.921264 6.168759 2.181420 7.219058 3.447104 7.507002 1.093463 8.397597 2.177482 8.501329 5.015471 5.469310 2.491507 7.410950 4.346223 7.901769 0.000000 5.303071 7.224369 10.007305 2.923535 6.022870 6.329612 4.893040 5.882887 4.755660 5.899753 3.449491 5.497557 5.639141 5.916889 3.922798 7.227923 2.182524 7.234518 3.448513 8.347234 1.093542 8.329308 2.177145 5.094897 5.016895 7.535978 2.502493 7.535146 4.347465 9.350471 0.000000 0.1288260 0.1209822 0.0855943 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= 250 250 250 250 250 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12880 NPrTT= 64021 LenC2= 11147 LenP2D= 35665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 6.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 248 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1781.45321138356 -1781.42503338459 0.028177998966 -1781.41503184452 0.010001540074 -1780.63212699975 0.782904844768 -1781.82260144675 -1.190474447001 -1781.82146717821 0.001134268547 -1781.90347069056 -0.082003512351 -1781.91135297300 -0.007882282445 -1781.91204632284 -0.000693349837 -1781.91220203231 -0.000155709473 -1781.91223325425 -0.000031221933 -1781.91223590710 -0.000002652850 -1781.91223661037 -0.000000703278 -1781.91223685184 -0.000000241464 -1781.91223694180 -0.000000089963 -1781.91223694896 -0.000000007162 -1781.91223694961 -0.000000000643 -1781.91223694983 -0.000000000226 -1781.91223694981 0.000000000020 -1781.91223695 19 1.758665563579e+03 -8.247802267076e+03 2.675507761966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353238. IVT= 230868 IEndB= 230868 NGot= 939524096 MDV= 327475539 LenX= 327475539 LenY= 327405402 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.67065342e-01 -7.63251771e-01 -6.49033981e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007620252 0.006953221 -0.000448711 0.000896013 -0.015294860 0.009728553 0.038021411 -0.025062764 0.000780044 -0.037229342 -0.026519590 -0.002167811 -0.011730714 -0.020816972 -0.070618965 0.014170788 0.055263633 0.040584281 0.012651755 0.005047756 0.006717798 -0.004434596 0.009022904 -0.011497304 -0.007820965 0.002842995 0.000159720 -0.002552414 0.001245943 -0.007048168 0.004842298 0.003132072 -0.001754514 0.016191013 0.029579330 0.069379158 -0.015702114 -0.055177778 -0.032335857 -0.007274306 -0.005130792 0.001925140 0.006691645 -0.001150979 -0.007203823 0.001295476 0.006468528 -0.003418560 0.000970937 0.006819398 0.009536430 -0.004079193 -0.004599844 0.004195862 0.000968316 -0.002423406 -0.006381769 0.004450088 0.005197953 -0.003598591 -0.002160039 0.001910828 0.006674821 -0.018039281 0.012824618 -0.000624886 0.017739040 0.012410902 0.000678130 -0.000313117 -0.000352243 -0.000838277 -0.000202864 -0.000564387 0.000530194 -0.000548252 0.001512082 -0.001222093 0.001008742 0.000785054 -0.001975870 0.000660043 -0.001716328 0.000960935 -0.000913772 -0.001340684 -0.001448809 0.001799936 -0.000170420 -0.000619624 -0.001736281 -0.000696169 0.001352566 0.070618965 0.017213934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1781.93745459182 -1781.93749157511 -0.000036983294 -1781.93748658763 0.000004987483 -1781.93749229647 -0.000005708838 -1781.93749235730 -0.000000060830 -1781.93749241315 -0.000000055852 -1781.93749241397 -0.000000000819 -1781.93749241412 -0.000000000149 -1781.93749241415 -0.000000000037 -1781.93749241415 0.000000000007 -1781.93749241 10 1.757637648215e+03 -8.188971008799e+03 2.646718460843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353238. IVT= 230868 IEndB= 230868 NGot= 939524096 MDV= 327475539 LenX= 327475539 LenY= 327405402 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720146 -100.717354 -18.798567 -18.786519 -14.115907 -14.102320 -10.076392 -10.059888 -10.024207 -9.990785 -9.987374 -9.957497 -9.953940 -9.944528 -9.943386 -9.943350 -9.943031 -9.940381 -9.940065 -9.939763 -9.938539 -9.199136 -9.196347 -7.024947 -7.022136 -7.011222 -7.010706 -7.008445 -7.007935 -1.026512 -1.003498 -0.940609 -0.884252 -0.834344 -0.829773 -0.799748 -0.784942 -0.781330 -0.749057 -0.732968 -0.715814 -0.711311 -0.692396 -0.661736 -0.606728 -0.592779 -0.588697 -0.570699 -0.558767 -0.554662 -0.509017 -0.506949 -0.470912 -0.456935 -0.453160 -0.445320 -0.440762 -0.438204 -0.432855 -0.418707 -0.413584 -0.411697 -0.407124 -0.403985 -0.398630 -0.389356 -0.372151 -0.368056 -0.358741 -0.351734 -0.341464 -0.340469 -0.320913 -0.317367 -0.307339 -0.305017 -0.296471 -0.291428 -0.284883 -0.282271 -0.280208 -0.264585 -0.262846 -0.258596 -0.255853 -0.245394 -0.240638 -0.236393 -0.157933 -0.131635 -0.093985 -0.078654 -0.076934 -0.066293 -0.063380 -0.030503 -0.027634 -0.020884 0.028807 0.031550 0.035178 0.039401 0.044009 0.046009 0.055656 0.063018 0.084268 0.088591 0.089847 0.100998 0.117720 0.126717 0.129156 0.133377 0.135301 0.143534 0.144967 0.150996 0.159506 0.174144 0.184019 0.195537 0.204682 0.213621 0.216526 0.222530 0.234899 0.243236 0.255314 0.267767 0.271511 0.274103 0.282020 0.282964 0.287725 0.302221 0.308473 0.315406 0.321963 0.323978 0.328035 0.329690 0.331869 0.336469 0.339676 0.345988 0.351716 0.361644 0.366853 0.375431 0.378989 0.384192 0.388303 0.395039 0.401433 0.402040 0.407899 0.417385 0.418657 0.421456 0.431882 0.441726 0.445879 0.448442 0.457799 0.462610 0.475469 0.480708 0.490024 0.491773 0.502484 0.510672 0.513858 0.522321 0.535975 0.550439 0.560060 0.577406 0.586597 0.594418 0.601730 0.608705 0.615197 0.617480 0.635018 0.657343 0.666216 0.676203 0.679266 0.694744 0.702621 0.719452 0.728431 0.740728 0.759762 0.769206 0.779138 0.790141 0.801604 0.814216 0.840611 0.853812 0.868271 0.875018 0.881763 0.901008 0.907714 0.942351 0.953434 0.957257 0.963181 0.973933 0.976555 1.011790 1.014308 1.038421 1.061558 1.073129 1.084094 1.108451 1.166896 1.183842 1.213988 1.237864 1.275235 1.349121 1.382505 1.419467 1.458342 1.473639 1.485482 1.647116 1.712118 5.837703 5.859041 5.861891 5.891897 5.892812 5.896855 5.897874 6.794360 8.789072 8.797771 22.241430 22.343650 22.357636 22.450250 22.504609 22.525022 22.540296 22.551284 22.607780 22.622512 22.674080 22.680767 22.706541 22.749687 22.755980 31.410894 31.488523 41.510644 41.529273 217.690416 217.699892 137.016879 137.016883 29.116362 29.116837 22.045685 22.046850 15.958212 15.955021 15.957092 15.956393 15.956471 15.954558 15.953907 15.953927 15.953919 15.954430 15.954348 15.954193 15.954503 15.954443 15.954003 21.398124 21.398117 20.479030 20.479050 20.497521 20.497762 20.497507 20.497730 2.248650 2.641848 2.212116 1.687676 1.764763 1.835265 1.821298 1.119303 2.203283 1.462353 1.735374 1.619120 1.627758 2.049077 2.041350 1.792063 1.449284 1.493748 1.641303 1.566029 1.584906 1.246797 1.212990 1.503789 1.521294 1.527933 1.492548 1.473113 1.504568 1.461457 1.691696 1.769874 1.432402 1.415245 2.001398 1.931132 1.657609 1.183581 1.165741 1.825219 1.691591 1.460233 1.405850 1.366594 1.483830 1.677179 1.564956 0.818060 0.826101 2.383952 2.378038 2.248586 1.396638 1.319030 1.799754 1.729301 1.760888 1.712830 1.750708 1.702782 1.775394 2.116785 1.600998 1.407257 1.546049 1.672378 2.648323 2.664239 2.403955 0.380259 0.550847 0.477210 0.441242 1.677369 0.380499 0.394778 1.729027 1.575816 1.538078 1.554183 1.751636 1.697320 1.574546 1.406389 1.360065 1.306208 1.888968 1.462957 1.596964 1.711841 1.521215 1.532952 0.986613 1.473701 1.520692 1.505631 1.745615 1.555641 1.501114 1.853918 1.495081 1.456061 1.405728 1.607277 1.397608 1.691365 1.477961 1.471019 1.845580 1.951298 1.879045 1.590356 1.772487 1.534059 1.927650 1.785577 1.647353 1.493897 1.833768 1.925192 1.650979 1.317610 1.869259 1.968432 1.874859 1.843663 1.878809 1.811561 1.850145 1.535222 2.044197 1.615356 2.006478 2.027898 2.133708 1.929462 2.302171 1.837286 2.147648 2.616032 1.978227 2.124736 2.540549 1.741584 2.237753 2.126617 2.065741 2.218929 2.378403 2.238710 3.042300 2.815957 2.714553 2.213730 2.760696 2.574992 2.566039 2.473585 2.859625 3.154548 2.583168 2.610993 2.686298 2.611389 2.476584 2.677931 2.532380 2.869119 2.751647 2.668745 2.454848 2.674169 2.788896 2.695004 2.695527 2.655443 2.694179 2.868536 2.980820 2.906081 2.874325 3.020618 3.035434 2.949996 3.002473 3.081100 3.055172 2.920168 2.969419 3.586135 3.560631 2.738133 2.652204 3.012878 2.886337 3.189219 3.099212 2.831494 3.365693 3.115743 4.083321 3.390042 5.101500 5.221464 4.622062 16.305772 16.305645 16.415758 16.521261 16.536022 15.515858 3.269877 34.857407 34.859138 57.404829 57.404743 57.396767 57.400295 57.406082 57.405153 57.408633 57.406211 57.404989 57.398401 57.396406 57.398406 57.396862 57.382939 57.382467 80.066929 80.066670 105.842700 105.842300 561.917078 561.927045 1.757637648215D+03 PT5157.300S 2017-12-16T21:02:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.179274 0.226476 0.012080 0.004342 -0.114188 -0.119493 -0.442078 -0.513934 -0.162519 0.474997 0.418503 0.226977 0.263177 -0.348523 -0.306940 -0.358285 -0.370433 -0.212930 -0.234165 -0.212733 -0.205705 -0.175580 -0.169644 0.281897 0.272245 0.256020 0.284873 0.262072 0.260775 0.261494 0.261947 0.00000 -14.10232 -10.07639 -10.05989 -10.02421 -9.99079 -9.98737 -9.95750 -9.95394 -9.94453 -9.94339 -9.94335 -9.94303 -9.94038 -9.94007 -9.93976 -9.93854 -9.19914 -9.19635 -7.02495 -7.02214 -7.01122 -7.01071 -7.00844 -7.00793 -1.02651 -1.00350 -0.94061 -0.88425 -0.83434 -0.82977 -0.79975 -0.78494 -0.78133 -0.74906 -0.73297 -0.71581 -0.71131 -0.69240 -0.66174 -0.60673 -0.59278 -0.58870 -0.57070 -0.55877 -0.55466 -0.50902 -0.50695 -0.47091 -0.45693 -0.45316 -0.44532 -0.44076 -0.43820 -0.43286 -0.41871 -0.41358 -0.41170 -0.40712 -0.40399 -0.39863 -0.38936 -0.37215 -0.36806 -0.35874 -0.35173 -0.34146 -0.34047 -0.32091 -0.31737 -0.30734 -0.30502 -0.29647 -0.29143 -0.28488 -0.28227 -0.28021 -0.26459 -0.26285 -0.25860 -0.25585 -0.24539 -0.24064 -0.23639 -0.15793 -0.13163 -0.09399 -0.07865 -0.07693 -0.06629 -0.06338 -0.03050 -0.02763 -0.02088 0.02881 0.03155 0.03518 0.03940 0.04401 0.04601 0.05566 0.06302 0.08427 0.08859 0.08985 0.10100 0.11772 0.12672 0.12916 0.13338 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.22227 0.75386 1.37910 1.35647 0.83617 0.51993 0.48154 0.14590 0.02520 0.02756 0.01273 1.22300 0.75330 1.41067 0.91291 1.24334 0.53359 0.19574 0.39333 0.02176 0.01814 0.02334 0.74384 1.22401 0.97468 1.01025 1.08990 0.92748 1.78751 1.79733 1.80259 0.22845 0.22771 0.22767 0.72993 0.85470 0.91747 0.66621 0.85319 0.97245 0.74384 1.22402 0.97466 1.01029 1.08958 0.92724 1.78734 1.79714 1.80297 0.22852 0.22794 0.22742 0.72719 0.84988 0.92472 0.66615 0.86168 0.96813 1.13256 0.85907 0.98172 0.86020 1.03715 1.27390 1.05546 0.35380 0.40689 0.19761 1.13255 0.85910 0.98162 0.85254 1.05884 1.11921 1.19469 0.37156 0.26831 0.33759 1.15945 0.83077 0.81796 0.86958 1.21272 0.92799 0.83819 0.47699 0.15845 0.27034 1.15953 0.83068 0.83536 0.84517 1.16854 0.87723 0.93174 0.47287 0.21583 0.21541 1.17442 0.81358 0.72723 0.70146 0.91985 0.86698 0.76108 0.10229 0.02480 -0.05641 1.17436 0.81393 0.74911 0.41442 0.87229 0.89185 0.83074 -0.14246 -0.22796 0.14218 1.17435 0.81386 0.74738 0.43712 0.86909 0.84747 0.88066 -0.10397 -0.01332 -0.05153 1.17452 0.81392 0.78846 0.24280 0.75081 0.84655 0.88808 0.15428 0.02611 0.07468 1.17446 0.81437 0.79308 0.09511 0.79829 0.87251 0.83025 0.13568 0.06992 0.08338 1.17438 0.81396 0.75399 0.56187 0.93322 0.89064 0.79027 0.13032 0.08774 0.22377 1.17438 0.81397 0.75380 0.55664 0.91657 0.83241 0.86607 0.10939 0.11935 0.17478 1.17437 0.81398 0.75314 0.57431 0.90259 0.91756 0.79624 0.01782 0.19603 0.20700 1.17438 0.81399 0.75240 0.56978 0.88458 0.85860 0.87089 0.03772 0.20161 0.20588 1.17437 0.81407 0.75212 0.53972 0.89105 0.92574 0.80397 -0.05987 0.18852 0.19003 1.17437 0.81407 0.75242 0.53959 0.88345 0.86580 0.87053 -0.02131 0.20528 0.13793 1.17437 0.81406 0.75236 0.54107 0.93645 0.87988 0.80341 0.14389 -0.02479 0.19489 1.17437 0.81407 0.75251 0.53440 0.91737 0.83683 0.86459 0.14178 0.06037 0.11435 1.17452 0.81396 0.75188 0.66204 0.80215 0.88125 0.84548 -0.01913 0.02213 0.19203 1.17452 0.81397 0.75157 0.66336 0.78843 0.83746 0.90277 -0.00063 0.10358 0.08969 0.51308 0.21496 0.51160 0.21394 0.51481 0.23624 0.51195 0.21655 0.51081 0.22676 0.51069 0.22774 0.51046 0.22738 0.51070 0.22762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.239258 0.270886 -0.035385 -0.038686 -0.158349 -0.176000 -0.562452 -0.552363 -0.035290 0.481539 0.398889 0.239791 0.332962 -0.360165 -0.317355 -0.353047 -0.369836 -0.219709 -0.222142 -0.215589 -0.210634 -0.126315 -0.124713 0.271956 0.274455 0.248955 0.271502 0.262425 0.261573 0.262162 0.261680 0.00000 1.30005961e-01 -6.48460929e-01 1.83492185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3304 -1.6482 0.4664 1.7445 -170.4016 -168.2301 -165.3302 -0.1493 -4.8664 -9.3125 -2.4143 -0.2428 2.6571 -0.1493 -4.8664 -9.3125 4.0556 -33.3979 -5.1227 -5.6833 47.8144 -9.3299 -6.8008 -25.1412 -72.1363 -16.1847 -7672.9880 -5017.6538 -1746.0733 34.7476 -196.4124 -57.8057 -251.9203 -38.1464 42.8136 -2202.9196 -1502.3349 -1147.2594 12.8601 23.3464 13.4710 0 -1781.9374924 4.597E-9 4.901E-5 -1.7949783,-0.1805289,1.9755072,-0.1109894,-3.6180154,-6.9235911 C01 [X(C15H8Br2Cl2N2O2)] 0.130006 -0.6484609 0.1834922 @ -0.000050749 0.000026590 -0.000028689 -0.000004047 -0.000010037 -0.000018665 -0.000067455 0.000038838 0.000008428 0.000072168 0.000045223 0.000019326 -0.000057830 0.000040007 0.000118625 0.000049305 -0.000122308 -0.000094624 0.000040299 0.000014594 0.000063890 0.000025847 -0.000005840 0.000081867 -0.000005249 0.000010592 -0.000107299 0.000059477 0.000028693 0.000009194 0.000057278 -0.000045245 0.000013318 0.000078019 -0.000109253 -0.000183451 -0.000134261 0.000170234 0.000051394 0.000003272 0.000014686 -0.000006709 -0.000011339 0.000013365 0.000004671 -0.000053207 -0.000010478 -0.000006150 -0.000025839 0.000026291 -0.000018797 0.000013283 -0.000029869 0.000025672 -0.000034846 -0.000044307 -0.000012848 0.000058574 -0.000029088 -0.000003739 -0.000042631 -0.000020956 0.000032201 0.000014687 0.000015987 -0.000003221 -0.000002566 0.000000641 0.000009494 -0.000018696 0.000003348 0.000011356 0.000003045 -0.000014432 0.000007933 0.000007512 -0.000019303 -0.000016045 0.000038571 -0.000006300 0.000019809 -0.000003991 0.000015407 0.000003750 0.000001692 -0.000003145 0.000028022 -0.000016120 0.000000200 0.000002805 0.000005796 0.000005863 -0.000011519 470.88669999999985 AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000235916 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H8Br2Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 470.88669999999985 0 1 AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20680.inp" -scrdir="/scratch/" chk=000235916-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 000235916 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 79 79 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000097 0.047660 0.014684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.338164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.6773704787 264 598 264 88 88 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.88669999999985 AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.819915 0.000000 6.749745 9.145086 0.000000 7.536316 8.846236 10.507947 0.000000 5.426317 3.308735 7.099147 6.769606 0.000000 3.238025 3.244018 8.446778 8.687015 4.736389 0.000000 1.933331 4.084828 6.794522 6.903668 3.584064 2.393077 0.000000 4.094763 1.919740 7.688074 7.580325 2.376860 2.409971 2.241815 0.000000 3.027134 4.262381 6.171107 6.168445 2.530586 3.651304 1.493017 2.382679 0.000000 3.402835 5.226535 4.635298 6.967848 3.150200 4.589732 2.504537 3.448392 1.538529 0.000000 3.689799 5.134485 6.980477 4.633491 3.064367 4.655709 2.520104 3.409808 1.536363 2.587779 0.000000 4.258587 2.936235 6.924340 6.748738 1.243958 3.581672 2.372717 1.390468 1.596162 2.571195 2.512527 0.000000 2.884743 2.948956 7.639680 7.755182 3.607513 1.240420 1.394925 1.460179 2.444273 3.485158 3.516555 2.402764 0.000000 3.664502 6.602123 4.102256 6.734315 4.332562 5.662932 3.407648 4.771832 2.561805 1.416987 2.988860 3.856532 4.623329 0.000000 4.964737 5.918266 6.924063 4.102323 3.176051 5.960175 3.833378 4.363562 2.549384 3.066996 1.419303 3.169721 4.768950 3.196511 0.000000 4.191812 5.086696 4.100951 8.268074 3.320265 4.792576 3.261692 3.607107 2.570232 1.417858 3.855988 2.922628 3.818636 2.442225 4.236029 0.000000 3.661368 5.562806 8.132359 4.104724 4.150582 4.668262 2.858002 3.958474 2.575279 3.787454 1.415090 3.465642 3.754841 4.047826 2.445477 5.072707 0.000000 4.609297 7.634956 2.790886 7.849378 5.350347 6.700428 4.610104 5.888595 3.864500 2.459391 4.382794 4.998029 5.741183 1.410963 4.407791 2.827259 5.442125 0.000000 5.942612 6.949467 8.010797 2.792038 4.316881 7.029025 4.977054 5.520370 3.853387 4.429794 2.457573 4.411549 5.897950 4.334051 1.409194 5.629487 2.829625 5.459834 0.000000 5.043733 6.359635 2.790763 9.205673 4.560824 5.978953 4.503263 4.984257 3.869449 2.459453 5.017212 4.311822 5.111516 2.827833 5.213863 1.409649 6.246539 2.459260 6.540236 0.000000 4.899262 6.654387 9.079955 2.791589 5.086262 5.970546 4.269438 5.209763 3.873170 4.959700 2.456796 4.634913 5.112280 4.997178 2.829279 6.288598 1.412483 6.327030 2.459793 7.395253 0.000000 5.203384 7.510835 1.819080 9.001739 5.422938 6.817015 5.037351 5.954299 4.352309 2.816225 5.206983 5.158343 5.923792 2.426452 5.264020 2.426003 6.378436 1.407615 6.448578 1.408723 7.390659 0.000000 5.892821 7.260286 9.005894 1.820189 5.135614 7.014078 5.129383 5.857866 4.348389 5.196023 2.813312 4.999838 6.020042 5.093811 2.426992 6.498838 2.427781 6.314060 1.409474 7.499341 1.407201 7.400011 0.000000 3.618716 7.015627 4.956144 5.870866 4.728850 5.917509 3.549895 5.133133 2.765905 2.181776 2.644733 4.219278 4.888937 1.094263 2.827498 3.437894 3.461099 2.165274 3.721222 3.922061 4.222485 3.415528 4.310312 0.000000 5.416162 5.966292 6.256320 4.958001 2.861844 6.306579 4.203630 4.488099 2.744745 2.811710 2.183663 3.141818 5.071961 2.990659 1.094380 3.736143 3.439407 3.993054 2.166003 4.578982 3.923424 4.666775 3.417661 2.937500 0.000000 4.536594 4.209644 4.949832 8.692143 2.929026 4.348733 3.309058 3.004138 2.789584 2.189375 4.199210 2.562242 3.447630 3.442578 4.669065 1.095680 5.359970 3.922800 6.073819 2.159070 6.625764 3.412760 6.904950 4.355169 4.192651 0.000000 3.051293 5.337385 8.450407 4.959081 4.579658 3.927328 2.466598 3.773126 2.790958 4.084411 2.180454 3.664975 3.226803 4.456802 3.440377 5.274666 1.093820 5.830062 3.923361 6.480933 2.167531 6.693150 3.416935 3.956204 4.349201 5.472360 0.000000 5.192924 8.669439 2.922188 7.964909 6.306897 7.594782 5.447481 6.883286 4.741637 3.452204 5.024142 5.972548 6.662091 2.181974 4.936560 3.920721 5.957093 1.093494 5.785678 3.447580 6.679210 2.176936 6.584551 2.500572 4.590146 5.016218 6.382307 0.000000 6.939336 7.696488 8.242251 2.922552 4.843715 8.023467 5.959599 6.362114 4.727959 5.102850 3.451039 5.160954 6.861700 4.911042 2.179896 6.195476 3.923006 5.859651 1.093474 6.975652 3.447747 6.811431 2.178661 4.355083 2.501564 6.664256 5.016674 6.096817 0.000000 5.867740 6.605371 2.920770 10.212220 5.091855 6.447266 5.290076 5.478857 4.749574 3.452685 5.981638 4.937539 5.687045 3.921264 6.168759 2.181419 7.219058 3.447104 7.507001 1.093462 8.397596 2.177482 8.501328 5.015471 5.469311 2.491507 7.410950 4.346223 7.901769 0.000000 5.303072 7.224369 10.007305 2.923535 6.022870 6.329612 4.893041 5.882887 4.755660 5.899753 3.449491 5.497557 5.639141 5.916889 3.922798 7.227923 2.182523 7.234518 3.448513 8.347234 1.093542 8.329308 2.177145 5.094897 5.016894 7.535978 2.502493 7.535146 4.347465 9.350471 0.000000 C15H8Br2Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.88669999999985 AuxInfo=1/0/N:14,16,15,17,18,20,19,21,10,11,22,23,12,13,9,2,1,3,4,8,7,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:31BrBrClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s2;s7;s9;s9;s5s8s9;s6s7s8;s10;s11;s10;s11;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1288260 0.1209822 0.0855943 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= 12880 NPrTT= 64021 LenC2= 11147 LenP2D= 35665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 6.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 250 250 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1781.48723371389 -1780.28003318696 1.207200526935 -1781.40702884352 -1.126995656566 -1781.85761903334 -0.450590189819 -1781.87995621656 -0.022337183218 -1781.92836030213 -0.048404085567 -1781.93543636360 -0.007076061474 -1781.93721169505 -0.001775331449 -1781.93748251497 -0.000270819921 -1781.93750524521 -0.000022730239 -1781.93750714635 -0.000001901140 -1781.93750757380 -0.000000427448 -1781.93750766970 -0.000000095902 -1781.93750768450 -0.000000014800 -1781.93750768621 -0.000000001707 -1781.93750768665 -0.000000000442 -1781.93750768665 0.000000000001 -1781.93750768668 -0.000000000032 -1781.93750769 18 1.757637715619e+03 -8.188971349284e+03 2.646718755500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353662. IVT= 231292 IEndB= 231292 NGot= 939524096 MDV= 327475115 LenX= 327475115 LenY= 327404978 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523518 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621132065. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.61D-14 1.04D-09 XBig12= 6.76D+02 1.04D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.61D-14 1.04D-09 XBig12= 2.18D+02 2.29D+00. 93 vectors produced by pass 2 Test12= 1.61D-14 1.04D-09 XBig12= 1.29D+00 1.42D-01. 93 vectors produced by pass 3 Test12= 1.61D-14 1.04D-09 XBig12= 2.05D-03 3.60D-03. 91 vectors produced by pass 4 Test12= 1.61D-14 1.04D-09 XBig12= 1.17D-06 9.19D-05. 30 vectors produced by pass 5 Test12= 1.61D-14 1.04D-09 XBig12= 1.29D-10 8.44D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.04D-09 XBig12= 2.84D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 497 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.259 5.186 279.181 -7.148 -2.264 194.969 433.186 12.609 535.024 -20.333 5.197 436.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3737.800S 2017-12-16T21:18:08.000+01:00 -100.72015 -100.71735 -18.79857 -18.78651 -14.11591 -14.10233 -10.07639 -10.05989 -10.02422 -9.99079 -9.98737 -9.95750 -9.95394 -9.94453 -9.94339 -9.94335 -9.94303 -9.94037 -9.94005 -9.93976 -9.93852 -9.19914 -9.19634 -7.02495 -7.02213 -7.01122 -7.01071 -7.00844 -7.00793 -1.02651 -1.00350 -0.94061 -0.88425 -0.83435 -0.82976 -0.79975 -0.78493 -0.78132 -0.74905 -0.73296 -0.71581 -0.71132 -0.69240 -0.66173 -0.60673 -0.59278 -0.58870 -0.57070 -0.55876 -0.55466 -0.50902 -0.50693 -0.47091 -0.45693 -0.45316 -0.44532 -0.44076 -0.43820 -0.43285 -0.41871 -0.41359 -0.41170 -0.40713 -0.40398 -0.39863 -0.38936 -0.37215 -0.36805 -0.35874 -0.35173 -0.34146 -0.34047 -0.32091 -0.31737 -0.30734 -0.30502 -0.29645 -0.29140 -0.28489 -0.28227 -0.28021 -0.26458 -0.26284 -0.25860 -0.25585 -0.24539 -0.24064 -0.23639 -0.15793 -0.13163 -0.09398 -0.07866 -0.07694 -0.06629 -0.06338 -0.03050 -0.02762 -0.02088 0.02883 0.03157 0.03519 0.03944 0.04400 0.04605 0.05569 0.06301 0.08428 0.08859 0.08984 0.10099 0.11771 0.12672 0.12916 0.13339 0.13530 0.14353 0.14498 0.15101 0.15951 0.17412 0.18402 0.19555 0.20465 0.21360 0.21650 0.22255 0.23491 0.24317 0.25534 0.26776 0.27149 0.27410 0.28199 0.28297 0.28771 0.30227 0.30843 0.31538 0.32196 0.32397 0.32800 0.32969 0.33189 0.33646 0.33971 0.34593 0.35170 0.36164 0.36687 0.37544 0.37901 0.38423 0.38831 0.39504 0.40145 0.40206 0.40792 0.41740 0.41867 0.42151 0.43197 0.44173 0.44587 0.44842 0.45784 0.46261 0.47545 0.48071 0.49002 0.49174 0.50250 0.51066 0.51386 0.52232 0.53595 0.55042 0.56006 0.57739 0.58660 0.59442 0.60172 0.60874 0.61521 0.61750 0.63501 0.65738 0.66627 0.67618 0.67926 0.69475 0.70261 0.71945 0.72841 0.74073 0.75980 0.76920 0.77915 0.79015 0.80163 0.81421 0.84061 0.85380 0.86829 0.87502 0.88179 0.90103 0.90774 0.94240 0.95344 0.95730 0.96319 0.97397 0.97654 1.01180 1.01436 1.03844 1.06155 1.07316 1.08411 1.10847 1.16691 1.18384 1.21400 1.23789 1.27527 1.34913 1.38249 1.41948 1.45834 1.47363 1.48548 1.64706 1.71205 5.83769 5.85904 5.86185 5.89189 5.89285 5.89685 5.89787 6.79432 8.78907 8.79777 22.24143 22.34366 22.35764 22.45025 22.50461 22.52503 22.54030 22.55130 22.60778 22.62251 22.67408 22.68078 22.70654 22.74969 22.75599 31.41089 31.48851 41.51065 41.52927 217.69042 217.69989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H 0.239313 0.270906 -0.035375 -0.038719 -0.158347 -0.175945 -0.562261 -0.552427 -0.036045 0.481914 0.398665 0.239963 0.332925 -0.360289 -0.317273 -0.353193 -0.369367 -0.219722 -0.222239 -0.215558 -0.210781 -0.126336 -0.124539 0.271982 0.274419 0.248992 0.271413 0.262445 0.261574 0.262168 0.261737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Cl Cl O O N N C C C C C C C C C C C C C C C 0.239313 0.270906 -0.035375 -0.038719 -0.158347 -0.175945 -0.562261 -0.552427 -0.036045 0.481914 0.398665 0.239963 0.332925 -0.088307 -0.042854 -0.104202 -0.097954 0.042723 0.039335 0.046610 0.050956 -0.126336 -0.124539 0.00000 2.14344047e-01 -6.45235012e-01 9.31071793e-02 2.63258589e+02 5.18551365e+00 2.79180966e+02 -7.14774321e+00 -2.26368314e+00 1.94969291e+02 -5.3474 -3.0572 -1.3858 -0.0012 0.0013 0.0016 22.2973 29.3831 33.4941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2885 29.3673 33.4782 38.9371 47.6534 69.6482 75.2486 103.2819 116.1917 120.6160 145.1601 171.0047 191.3916 192.8426 213.7008 214.7206 233.6469 267.1300 288.3561 318.0278 325.7035 341.0387 368.9273 405.4901 412.0356 429.4985 455.2400 499.9117 512.4954 534.9350 618.2347 623.0405 630.9345 640.1345 670.5910 689.2641 706.2121 708.5901 723.6864 745.4341 796.6002 829.2147 833.1126 836.7497 846.0268 901.8012 936.6289 957.1195 967.5870 971.9846 978.0209 1001.0229 1001.7720 1037.6190 1063.0889 1076.5207 1077.2964 1119.4535 1121.0547 1146.7652 1172.1077 1193.8994 1197.3161 1217.2414 1228.4854 1299.8214 1303.7434 1362.2837 1371.8679 1394.0386 1398.2132 1475.1508 1477.8562 1579.8798 1584.1647 1595.9954 1597.5897 1675.0463 1722.4962 3139.6820 3152.3406 3154.5980 3158.6543 3173.4032 3175.0780 3176.3746 3178.9396 24.8529 10.8498 6.7083 7.9740 14.9840 5.6790 9.2629 17.8727 11.5223 11.3368 10.5844 12.1015 15.9827 15.2200 19.5341 10.9606 11.1305 15.6043 10.7628 6.5772 6.1074 6.0773 5.8516 2.8898 2.9429 8.2532 8.2998 4.2751 3.8023 5.7959 7.4823 7.1960 9.7402 9.6586 11.4732 6.0504 6.5267 7.3421 4.5606 4.6218 3.6830 1.3889 1.4431 1.2568 2.0047 6.9142 3.4218 1.3826 1.6533 1.3716 1.3957 4.2934 4.1076 10.3361 10.7851 2.7428 2.8375 1.4039 1.3983 8.9376 4.5017 1.1361 1.1389 4.4625 8.5972 1.2621 1.2730 6.0469 6.9762 3.5203 3.1611 2.2823 2.2814 7.4263 7.6592 6.0632 6.1208 12.9972 12.9330 1.0901 1.0889 1.0891 1.0884 1.0956 1.0963 1.0967 1.0974 0.0073 0.0055 0.0044 0.0071 0.0200 0.0162 0.0309 0.1123 0.0917 0.0972 0.1314 0.2085 0.3449 0.3335 0.5256 0.2977 0.3580 0.6561 0.5273 0.3919 0.3817 0.4165 0.4693 0.2799 0.2944 0.8970 1.0134 0.6295 0.5884 0.9772 1.6850 1.6458 2.2845 2.3319 3.0398 1.6936 1.9178 2.1720 1.4073 1.5131 1.3770 0.5627 0.5902 0.5184 0.8454 3.3129 1.7686 0.7463 0.9120 0.7635 0.7866 2.5348 2.4287 6.5567 7.1814 1.8728 1.9402 1.0366 1.0354 6.9250 3.6439 0.9541 0.9620 3.8957 7.6444 1.2564 1.2748 6.6118 7.7356 4.0306 3.6412 2.9262 2.9358 10.9212 11.3250 9.0994 9.2043 21.4859 22.6082 6.3312 6.3756 6.3855 6.3978 6.5006 6.5119 6.5193 6.5342 0.0292 0.0595 0.0714 0.1211 0.2883 0.4833 0.9677 0.0196 1.7023 0.3965 2.4021 2.2547 0.6309 0.2748 0.3400 1.3330 2.4461 1.6733 0.2774 1.2266 2.7726 0.8558 2.1234 0.0589 0.1585 34.1701 14.1768 20.1410 23.2241 5.4960 0.6676 2.9993 55.4426 51.3648 18.9356 12.8297 13.1329 13.0500 5.3568 21.2341 78.4577 18.6314 16.6412 1.7710 8.6866 38.8975 31.4870 1.0723 2.2544 1.1028 2.3885 37.1305 56.0134 26.9055 46.6527 60.9399 57.8539 13.3019 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