Gaussian 09 GINC-KIMIK2019 CBGUSER 000283714 EM64L-G09RevD.01 27-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 350.9585999999998 0 1 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25888.inp" -scrdir="/scratch/" chk=000283714.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 000283714 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 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 18 6 16 17 19 26 19 8 9 20 8 10 11 12 10 13 14 15 19 16 21 17 22 18 23 16 24 18 25 1.9672 1.7191 1.7235 1.3797 0.9976 1.2105 1.5072 1.5072 1.1141 1.4386 1.4737 1.394 1.3804 1.4325 1.3831 1.3892 1.4171 1.48 1.4084 1.0923 1.4058 1.0902 1.4059 1.097 1.3876 1.0972 1.3925 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 1 1 8 8 9 8 8 10 6 6 7 6 6 10 7 7 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 16 2 2 12 3 3 13 14 14 17 4 4 5 4 6 6 6 6 6 6 7 7 7 8 8 8 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 26 8 9 20 9 20 20 10 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 21 21 17 22 22 18 23 23 16 24 24 12 15 15 13 18 18 17 25 25 5 11 11 112.1084 111.0622 111.2817 106.0174 103.204 112.7603 112.657 107.6971 118.8353 133.4647 110.424 127.2748 122.3012 110.2873 127.9008 121.807 108.3669 132.0314 119.6014 119.2401 123.3812 117.3785 117.3208 121.7808 120.8935 116.9757 121.8577 121.1622 119.2587 121.4238 119.3148 120.1843 119.2445 120.5693 118.5536 119.3293 122.1166 118.3185 119.085 122.5964 119.7574 119.7348 120.5077 118.4107 110.4273 131.1553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 1 1 9 9 20 20 1 1 8 8 20 20 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 6 6 13 13 6 6 10 10 7 7 9 9 7 7 19 19 7 7 15 15 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 24 3 3 13 13 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 5 11 7 12 7 12 7 12 10 13 10 13 10 13 6 12 6 12 9 14 9 14 15 19 15 19 16 21 16 21 7 14 7 14 17 22 17 22 18 23 18 23 16 24 16 24 4 5 4 5 2 15 2 15 3 18 3 18 17 25 17 25 2 12 2 12 14 25 14 25 0.1211 179.2774 -120.4495 59.5517 -1.1184 178.8828 120.7198 -59.2791 120.6425 -60.152 1.4631 -179.3313 -120.4445 58.761 0.3985 -179.6026 179.8714 -0.1297 0.5483 -179.2504 -178.8155 1.3858 0.0659 179.9093 179.3741 -0.7826 179.8845 -0.9194 -0.1143 179.0818 -1.2907 178.5374 179.4469 -0.725 -178.7226 2.0303 0.4005 -178.8465 -179.6568 0.9464 0.5629 -178.8339 0.243 -179.2613 -179.6096 0.886 157.076 -23.9096 -23.078 155.9364 -179.8181 0.4359 0.9782 -178.7677 179.9489 0.064 -0.7985 179.3166 -0.1161 179.944 179.2936 -0.6463 179.7478 -0.5081 -0.7545 178.9896 179.9069 -0.1537 -0.209 179.7304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 9180 NPrTT= 45854 LenC2= 8043 LenP2D= 26321. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.98D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00772 0.01356 0.01539 0.01571 0.01724 0.01782 0.01874 0.01935 0.01974 0.02049 0.02065 0.02103 0.02107 0.02122 0.02145 0.02159 0.02177 0.02200 0.02463 0.04136 0.06040 0.07061 0.09487 0.13327 0.13940 0.15716 0.15993 0.15997 0.16013 0.16038 0.16320 0.20492 0.22512 0.23439 0.23555 0.24153 0.24475 0.24776 0.24979 0.24996 0.25016 0.25387 0.26077 0.28352 0.29618 0.30826 0.32197 0.33427 0.33517 0.34061 0.34150 0.34569 0.34667 0.34835 0.35755 0.36376 0.38242 0.40502 0.41721 0.42326 0.43840 0.45160 0.45957 0.46453 0.47093 0.48064 0.48108 0.49284 0.51059 0.82436 0.99886 RFO step: Lambda=-1.27105554D-07. 1 2 0.00086328 0.00000083 0.00000074 0.00000011 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 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 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 3.91432 3.43455 3.43933 2.65499 1.87922 2.37226 2.85120 2.84236 2.08014 2.71506 2.81937 2.70590 2.64562 2.70913 2.65088 2.67596 2.69848 2.81498 2.66386 2.06695 2.66414 2.06684 2.67211 2.05971 2.64523 2.06223 2.66365 2.06677 1.89149 1.93835 1.94808 1.76208 1.80933 2.00177 2.00926 1.87319 2.05197 2.35792 1.92904 2.20079 2.15324 1.92384 2.22409 2.13510 1.88933 2.32215 2.07152 2.07812 2.16768 2.03739 2.05102 2.11559 2.11634 2.04819 2.11993 2.11481 2.08745 2.09767 2.09806 2.10931 2.07064 2.10323 2.07984 2.08068 2.12266 2.07501 2.07790 2.13027 2.09380 2.09548 2.09390 2.09242 1.95864 2.23212 0.00285 -3.13877 -2.08500 1.07318 0.00928 -3.11573 2.21448 -0.91052 2.07880 -1.08167 -0.00884 3.11387 -2.20930 0.91342 -0.00637 3.11917 -3.13452 -0.00897 0.00061 -3.11972 3.12532 0.00499 0.00556 -3.13804 -3.11785 0.02174 3.12747 -0.03730 0.00448 3.12289 0.00538 3.12926 -3.11847 0.00541 -3.12407 0.04156 -0.00344 -3.12099 3.11637 -0.02165 -0.00220 -3.14022 0.00189 -3.13949 -3.13784 0.00396 3.13080 -0.01083 -0.01276 3.12880 3.14133 0.00351 0.02292 -3.11490 -3.14054 -0.00171 -0.02292 3.11592 -0.00270 3.13871 3.13531 -0.00646 3.13867 -0.00669 -0.00313 3.13469 -3.13955 0.00222 0.00480 -3.13661 -0.00009 0.00004 0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00006 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00008 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 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 0.00000 -0.00003 0.00014 0.00012 0.00010 0.00006 0.00008 0.00002 0.00005 0.00000 -0.00009 -0.00004 0.00002 -0.00001 -0.00005 -0.00003 0.00004 -0.00011 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00005 0.00003 0.00004 0.00002 -0.00007 0.00017 0.00016 -0.00011 -0.00003 -0.00010 -0.00006 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00004 -0.00001 0.00006 -0.00005 0.00006 -0.00006 0.00000 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00004 -0.00001 0.00011 -0.00011 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00007 0.00003 0.00006 -0.00008 0.00006 -0.00005 -0.00001 0.00001 0.00009 -0.00010 -0.00012 0.00002 -0.00033 -0.00030 -0.00008 -0.00005 -0.00024 -0.00021 0.00048 0.00035 0.00021 0.00008 0.00040 0.00027 -0.00008 -0.00011 0.00007 0.00004 0.00021 0.00011 0.00003 -0.00007 0.00002 -0.00006 0.00022 0.00014 -0.00010 -0.00018 -0.00007 -0.00015 -0.00026 -0.00018 -0.00014 -0.00006 0.00020 0.00015 0.00006 0.00001 0.00014 0.00010 0.00003 0.00000 -0.00005 0.00003 0.00003 0.00010 0.00015 0.00031 0.00008 0.00024 0.00001 0.00004 0.00010 0.00012 -0.00006 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00004 0.00004 0.00002 -0.00004 -0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00053 0.00009 0.00005 -0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00005 0.00001 -0.00006 0.00010 0.00005 0.00004 0.00002 -0.00001 -0.00003 -0.00016 -0.00010 -0.00003 -0.00005 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00015 0.00032 0.00035 0.00009 -0.00004 -0.00032 -0.00035 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00003 0.00001 -0.00007 0.00005 0.00000 0.00004 -0.00004 0.00001 0.00006 -0.00007 -0.00009 -0.00004 0.00014 -0.00011 -0.00004 0.00014 0.00002 -0.00010 0.00007 -0.00007 0.00006 0.00001 -0.00001 -0.00014 0.00015 -0.00002 -0.00011 0.00013 -0.00006 0.00003 0.00003 -0.00014 -0.00008 0.00022 0.00005 0.00034 -0.00066 -0.00067 -0.00011 -0.00011 -0.00079 -0.00080 0.00064 0.00064 0.00011 0.00010 0.00078 0.00077 0.00007 0.00007 0.00030 0.00031 0.00000 0.00007 -0.00030 -0.00023 -0.00013 -0.00013 0.00020 0.00019 -0.00022 -0.00019 -0.00023 -0.00020 -0.00007 -0.00012 -0.00006 -0.00011 0.00008 0.00020 0.00007 0.00019 -0.00003 -0.00036 0.00004 -0.00029 -0.00013 -0.00016 -0.00012 -0.00015 0.00196 0.00228 0.00196 0.00228 0.00013 -0.00004 0.00010 -0.00007 0.00020 0.00006 0.00008 -0.00007 0.00008 -0.00016 0.00041 0.00017 0.00005 0.00022 0.00008 0.00025 -0.00027 -0.00004 -0.00013 0.00011 -0.00056 0.00023 0.00017 0.00004 0.00003 0.00006 0.00004 0.00005 0.00005 -0.00008 -0.00010 0.00012 0.00004 -0.00001 -0.00001 0.00003 -0.00014 -0.00015 -0.00011 0.00000 -0.00007 -0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00022 0.00049 0.00051 -0.00002 -0.00006 -0.00042 -0.00042 0.00004 -0.00008 0.00003 0.00002 -0.00007 0.00006 0.00002 -0.00012 0.00010 -0.00001 0.00009 -0.00008 0.00007 0.00000 -0.00007 -0.00006 -0.00004 0.00009 -0.00007 -0.00004 0.00011 0.00002 0.00002 -0.00003 -0.00007 0.00005 0.00001 0.00001 -0.00009 0.00008 0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00013 0.00001 0.00012 -0.00008 0.00036 -0.00100 -0.00097 -0.00018 -0.00016 -0.00103 -0.00101 0.00112 0.00099 0.00032 0.00019 0.00118 0.00104 -0.00001 -0.00003 0.00037 0.00035 0.00021 0.00018 -0.00027 -0.00030 -0.00010 -0.00019 0.00041 0.00033 -0.00032 -0.00038 -0.00029 -0.00035 -0.00034 -0.00030 -0.00021 -0.00018 0.00027 0.00034 0.00012 0.00019 0.00011 -0.00025 0.00007 -0.00029 -0.00018 -0.00013 -0.00010 -0.00005 0.00211 0.00259 0.00203 0.00251 0.00014 0.00000 0.00020 0.00005 0.00014 0.00004 0.00007 -0.00004 0.00008 -0.00015 0.00044 0.00021 0.00009 0.00024 0.00004 0.00019 -0.00024 -0.00001 -0.00014 0.00009 3.91376 3.43478 3.43950 2.65503 1.87925 2.37233 2.85124 2.84242 2.08019 2.71499 2.81927 2.70602 2.64566 2.70912 2.65087 2.67599 2.69835 2.81483 2.66375 2.06695 2.66407 2.06684 2.67206 2.05970 2.64525 2.06224 2.66364 2.06677 1.89128 1.93884 1.94858 1.76206 1.80927 2.00134 2.00884 1.87323 2.05189 2.35795 1.92905 2.20071 2.15329 1.92385 2.22397 2.13520 1.88932 2.32225 2.07144 2.07819 2.16768 2.03732 2.05097 2.11555 2.11643 2.04812 2.11989 2.11492 2.08747 2.09769 2.09802 2.10925 2.07070 2.10324 2.07985 2.08058 2.12275 2.07502 2.07785 2.13032 2.09380 2.09546 2.09392 2.09229 1.95865 2.23224 0.00277 -3.13841 -2.08599 1.07221 0.00909 -3.11589 2.21345 -0.91153 2.07992 -1.08068 -0.00852 3.11406 -2.20812 0.91446 -0.00638 3.11914 -3.13415 -0.00863 0.00083 -3.11954 3.12505 0.00468 0.00546 -3.13823 -3.11743 0.02207 3.12715 -0.03768 0.00418 3.12254 0.00504 3.12896 -3.11868 0.00524 -3.12380 0.04190 -0.00332 -3.12080 3.11648 -0.02190 -0.00214 -3.14052 0.00172 -3.13962 -3.13794 0.00391 3.13291 -0.00824 -0.01073 3.13131 3.14147 0.00350 0.02312 -3.11484 -3.14040 -0.00167 -0.02285 3.11589 -0.00262 3.13856 3.13576 -0.00625 3.13877 -0.00646 -0.00309 3.13488 -3.13980 0.00221 0.00466 -3.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000021 0.005328 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.237220e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 18 6 16 17 19 26 19 8 9 20 8 10 11 12 10 13 14 15 19 16 21 17 22 18 23 16 24 18 25 2.0714 1.8175 1.82 1.405 0.9944 1.2553 1.5088 1.5041 1.1008 1.4368 1.4919 1.4319 1.4 1.4336 1.4028 1.4161 1.428 1.4896 1.4097 1.0938 1.4098 1.0937 1.414 1.09 1.3998 1.0913 1.4095 1.0937 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 19 1 1 1 8 8 9 8 8 10 6 6 7 6 6 10 7 7 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 16 2 2 12 3 3 13 14 14 17 4 4 5 4 6 6 6 6 6 6 7 7 7 8 8 8 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 26 8 9 20 9 20 20 10 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 21 21 17 22 22 18 23 23 16 24 24 12 15 15 13 18 18 17 25 25 5 11 11 108.3744 111.0594 111.6165 100.9598 103.6672 114.6928 115.1221 107.3257 117.5694 135.0986 110.5257 126.0957 123.3714 110.2278 127.4307 122.3325 108.2507 133.0495 118.6896 119.0675 124.1987 116.7337 117.515 121.2142 121.2571 117.3529 121.463 121.1695 119.6023 120.1876 120.2098 120.8548 118.6391 120.5061 119.1662 119.2139 121.6196 118.8894 119.0548 122.0556 119.9661 120.0624 119.9715 119.8868 112.222 127.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001 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 26 26 1 1 9 9 20 20 1 1 8 8 20 20 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 6 6 13 13 6 6 10 10 7 7 9 9 7 7 19 19 7 7 15 15 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 24 3 3 13 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 19 19 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 5 11 7 12 7 12 7 12 10 13 10 13 10 13 6 12 6 12 9 14 9 14 15 19 15 19 16 21 16 21 7 14 7 14 17 22 17 22 18 23 18 23 16 24 16 24 4 5 4 5 2 15 2 15 3 18 3 18 17 25 17 25 2 12 2 12 14 25 14 0.1632 -179.8385 -119.4616 61.4888 0.5314 -178.5181 126.8803 -52.1692 119.1065 -61.9751 -0.5067 178.4117 -126.5833 52.3351 -0.3651 178.7152 -179.5946 -0.5142 0.0352 -178.7467 179.0675 0.2857 0.3185 -179.7965 -178.6394 1.2456 179.1907 -2.1373 0.2566 178.9285 0.3083 179.2936 -178.6752 0.31 -178.996 2.3813 -0.1971 -178.8198 178.5549 -1.2404 -0.1263 -179.9216 0.1086 -179.8794 -179.785 0.2271 179.3814 -0.6205 -0.7312 179.2669 179.9847 0.2009 1.3134 -178.4705 -179.94 -0.0978 -1.313 178.5292 -0.1549 179.8346 179.6403 -0.3702 179.8328 -0.3835 -0.1795 179.6043 -179.8832 0.1273 0.2749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.9585999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871696 0.000000 5.906450 10.253942 0.000000 7.162785 5.079386 8.621779 0.000000 6.804959 6.294348 6.819491 2.226635 0.000000 1.967229 5.281004 5.288468 6.024357 5.366245 0.000000 3.882560 4.514908 5.946823 3.639190 3.083722 2.419647 0.000000 2.876249 3.960936 6.316853 4.754403 4.497976 1.507206 1.438640 0.000000 2.879912 6.318412 3.960879 5.820739 4.682497 1.507184 2.356682 2.362422 0.000000 3.881086 5.956932 4.499440 4.508798 3.255841 2.412610 1.473666 2.351663 1.432455 0.000000 5.042798 4.009432 7.108121 2.349267 2.452232 3.726869 1.394041 2.438758 3.733611 2.634663 0.000000 3.440460 2.693284 7.676400 4.938783 5.230780 2.587914 2.469332 1.380401 3.715542 3.673583 2.849143 0.000000 3.462656 7.681351 2.691716 6.954786 5.556078 2.597263 3.676980 3.720608 1.383121 2.460373 5.013585 5.043505 0.000000 5.056164 7.107863 4.001044 4.640004 2.882236 3.721271 2.615917 3.720679 2.438814 1.389216 3.362921 5.001171 2.847889 0.000000 5.380864 2.686616 8.360859 2.662771 3.617110 4.275646 2.425212 2.780224 4.713760 3.863720 1.417144 2.446906 6.073482 4.750839 0.000000 4.712684 1.719125 8.586260 4.034478 4.837754 3.827195 2.795827 2.381997 4.690027 4.241207 2.431306 1.408446 6.069034 5.393760 1.387635 0.000000 4.736663 8.580568 1.723451 6.994498 5.294236 3.827050 4.226061 4.681171 2.377691 2.776052 5.390550 6.057026 1.405830 2.420556 6.637691 6.896099 0.000000 5.409882 8.355456 2.691210 5.999986 4.138367 4.277036 3.843171 4.702978 2.784035 2.411583 4.742817 6.060759 2.454520 1.405922 6.107842 6.636665 1.392512 0.000000 6.277231 5.154543 7.337269 1.379668 1.210472 4.947552 2.530599 3.827921 4.585014 3.226396 1.479961 4.327334 5.677937 3.343216 2.475390 3.759362 5.697563 4.725924 0.000000 2.514072 5.562913 5.567399 6.779669 6.053357 1.114055 3.200441 2.193628 2.192336 3.190855 4.436811 2.967382 2.974217 4.423211 4.862892 4.266424 4.262143 4.856345 5.676064 0.000000 3.308227 2.849228 8.161294 5.990510 6.314784 2.881328 3.467225 2.164950 4.258338 4.513295 3.941358 1.092339 5.473727 5.885587 3.433767 2.181007 6.635831 6.826191 5.419179 3.004866 0.000000 3.335664 8.168921 2.848144 7.937589 6.621338 2.896615 4.520826 4.269369 2.166374 3.457796 5.899630 5.479153 1.090163 3.937938 6.839726 6.650717 2.179662 3.440096 6.682586 3.022350 5.710441 0.000000 5.940701 7.204232 4.856874 3.959886 1.999074 4.585210 2.952119 4.280618 3.446860 2.173087 3.233563 5.421243 3.944634 1.096969 4.646725 5.538984 3.409904 2.165676 2.739386 5.302695 6.404030 5.034630 0.000000 6.427751 2.842280 9.278267 2.291589 3.820269 5.371816 3.415167 3.877296 5.750715 4.788982 2.175141 3.439299 7.090827 5.508012 1.097157 2.162836 7.558011 6.901969 2.657856 5.945789 4.336616 7.895519 5.216897 0.000000 6.458469 9.269454 2.841280 6.422809 4.427941 5.367604 4.763353 5.734808 3.875408 3.400249 5.495503 7.073420 3.438879 2.165666 6.899181 7.552993 2.161836 1.091467 5.217753 5.929685 7.877343 4.334972 2.484396 7.600176 0.000000 8.024488 6.016345 8.973256 0.997590 2.335276 6.861920 4.452993 5.660608 6.509263 5.131912 3.240611 5.919009 7.547148 5.015334 3.645975 5.023878 7.420381 6.300286 1.983600 7.620927 6.978339 8.572240 4.167835 3.192635 6.563764 0.000000 0.3230866 0.1748182 0.1178004 -9.98218 -9.97975 -9.97278 -9.95215 -9.95048 -9.94687 -9.94053 -9.93969 -9.93740 -9.93587 -9.92935 -9.92478 -9.91771 -9.20243 -9.19594 -7.02778 -7.02119 -7.01433 -7.01362 -7.00796 -7.00717 -1.05215 -0.96168 -0.85997 -0.84467 -0.82883 -0.78760 -0.77482 -0.73592 -0.72275 -0.70844 -0.66282 -0.64847 -0.63367 -0.58228 -0.56816 -0.54408 -0.53708 -0.49634 -0.48137 -0.47214 -0.45512 -0.44263 -0.43796 -0.42669 -0.41961 -0.41272 -0.41196 -0.39847 -0.39387 -0.37397 -0.36866 -0.36727 -0.35676 -0.35183 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0.00179 -0.18135 0.13793 -0.02292 -0.09084 -0.22779 0.02755 -0.78639 0.30543 -0.18327 -0.04858 -0.19784 -0.24715 0.19803 -0.15566 0.11892 -0.21460 0.22318 -0.24388 0.00042 0.64905 0.11888 -0.06699 0.01225 0.02974 -0.04090 -0.10299 -0.03559 -0.03004 -0.04661 -0.21267 0.15529 -0.07184 0.28921 0.03034 -0.12419 -0.04591 0.05167 0.20325 -0.16839 0.16839 -0.06657 -0.06409 0.01055 0.00801 0.13082 0.03515 0.15338 0.15156 0.01814 0.52246 0.05302 -0.20928 0.12616 -0.20523 0.04130 0.04913 -0.05078 0.14239 -0.06270 -0.10650 -0.03870 0.01716 -0.05023 -0.06415 -0.17752 -0.07580 0.14984 -0.07710 -0.01779 -0.07074 0.05791 -0.15061 0.01405 0.28877 0.42123 0.59275 0.83289 0.31023 0.63603 -1.19992 0.39937 0.39311 0.00877 0.21811 -0.00812 0.53601 0.22802 -0.14632 -0.23126 0.45471 0.84953 -0.43450 -0.47626 -0.36854 0.17401 -0.14198 0.12545 -0.31592 0.05043 0.08948 0.00117 -0.11508 -0.00986 0.12039 0.04586 0.25455 -0.26198 0.00222 0.00145 0.00095 0.00750 -0.00167 -0.00199 -0.07738 -0.01530 -0.00594 -0.02336 0.01155 0.05558 0.04693 -0.01017 -0.05300 -0.02235 -0.02010 -0.02281 0.02144 0.01448 0.01111 0.01794 0.00487 -0.01068 -0.00317 -0.00417 -0.00148 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21491 0.77577 1.36345 1.16328 1.12675 0.55066 0.36211 0.32746 0.02689 0.02274 0.02162 0.74381 1.22404 0.97446 1.00963 1.08943 0.92199 1.78549 1.80118 1.80230 0.22807 0.22693 0.22751 0.71113 0.90929 0.91608 0.56737 0.89239 0.95819 0.74381 1.22405 0.97440 1.00978 1.08835 0.92283 1.78331 1.80356 1.80211 0.22824 0.22682 0.22758 0.68343 0.93871 0.91303 0.52450 0.94666 0.95869 1.13230 0.85946 0.94816 0.88364 1.18161 1.05965 1.22621 0.39687 0.28195 0.46900 1.13243 0.85923 0.96866 0.85107 1.13975 1.20595 1.07290 0.29742 0.33706 0.37165 1.17437 0.81391 0.70456 0.95369 0.90160 0.85198 0.85034 0.23709 0.13099 0.25305 1.17433 0.81361 0.75301 0.48978 0.92431 0.91786 0.77152 -0.07833 -0.02458 0.19778 1.17435 0.81370 0.75550 0.37213 0.91742 0.90154 0.78501 -0.13409 -0.18090 0.20412 1.17435 0.81368 0.75487 0.38483 0.92906 0.89028 0.78394 -0.13115 -0.17402 0.20336 1.17430 0.81370 0.75282 0.44223 0.90032 0.92979 0.79747 -0.07407 -0.13843 0.20810 1.17425 0.81383 0.75004 0.43881 0.93515 0.88631 0.82539 -0.17967 -0.04654 0.22432 1.17432 0.81391 0.74988 0.56861 0.92062 0.95318 0.76528 0.03226 0.19630 0.20205 1.17430 0.81393 0.74649 0.56858 0.92910 0.93666 0.78296 0.05867 0.14722 0.21204 1.17435 0.81392 0.75405 0.56592 0.92357 0.97056 0.73677 0.00174 0.17182 0.22014 1.17435 0.81391 0.75077 0.56472 0.94110 0.92448 0.76003 0.15231 0.01057 0.19434 1.17434 0.81394 0.75075 0.62228 0.81778 0.94896 0.84099 -0.04786 -0.00185 0.25251 1.17438 0.81393 0.75541 0.61700 0.79618 0.96763 0.83128 -0.06104 0.01482 0.24973 1.17435 0.81402 0.75095 0.52727 0.93527 0.92197 0.77259 0.07345 0.06005 0.22465 1.17454 0.81375 0.80472 0.21943 0.79825 0.93209 0.75266 0.10502 0.15472 0.14264 0.50067 0.17621 0.51060 0.20635 0.51192 0.20837 0.50323 0.18140 0.50450 0.19932 0.51278 0.22743 0.46787 0.14328 1.1983 -1.0834 0.6756 1.7510 -137.3790 -122.0507 -132.6689 -5.2392 -0.6257 8.1646 -6.6794 8.6488 -1.9694 -5.2392 -0.6257 8.1646 66.9975 -174.3973 29.8151 41.0167 -73.4383 9.2823 17.6219 -42.9547 0.1524 2.3264 -6913.9144 -2716.1888 -306.4213 -48.1607 107.1546 -126.0698 156.9862 102.2074 53.3775 -1450.9574 -1191.2226 -501.7013 37.6083 -2.3183 -14.4127 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 0 350.9585999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015930 0.000000 6.066968 10.515595 0.000000 7.450785 5.127891 9.008944 0.000000 6.778290 6.465608 6.960188 2.303799 0.000000 2.071370 5.383906 5.395763 6.150243 5.359340 0.000000 3.963067 4.659405 6.100365 3.762949 3.071566 2.420920 0.000000 2.968681 4.081404 6.447077 4.844092 4.492684 1.508791 1.436750 0.000000 2.974632 6.448119 4.082740 6.003294 4.678153 1.504113 2.370826 2.368806 0.000000 3.958712 6.113630 4.637521 4.701746 3.245042 2.410124 1.491944 2.359420 1.433610 0.000000 5.140847 4.126014 7.318383 2.403315 2.468167 3.755487 1.431900 2.453346 3.789487 2.702339 0.000000 3.521673 2.790620 7.816426 4.998549 5.266410 2.593324 2.497420 1.400001 3.735232 3.708582 2.871324 0.000000 3.559011 7.822702 2.789132 7.186341 5.577957 2.606727 3.714679 3.743900 1.402786 2.484792 5.097728 5.074599 0.000000 5.139880 7.309649 4.114360 4.899194 2.894883 3.738480 2.667485 3.757865 2.451446 1.416058 3.472922 5.070360 2.864236 0.000000 5.463330 2.783177 8.558810 2.663513 3.682659 4.290968 2.465008 2.790754 4.757991 3.927218 1.427976 2.452669 6.142289 4.863102 0.000000 4.789719 1.817484 8.759855 4.060264 4.907471 3.839499 2.841991 2.402205 4.726877 4.300172 2.459437 1.409656 6.122228 5.496334 1.399793 0.000000 4.825507 8.755269 1.820018 7.274818 5.339626 3.843831 4.283299 4.718248 2.402645 2.817587 5.503610 6.109245 1.409805 2.444859 6.739677 6.978880 0.000000 5.494643 8.550516 2.791240 6.283732 4.174378 4.294789 3.898188 4.740847 2.802917 2.445991 4.857488 6.124192 2.466520 1.414017 6.220642 6.734175 1.409543 0.000000 6.392978 5.254763 7.609339 1.404961 1.255348 5.002383 2.582068 3.858425 4.678636 3.330843 1.489624 4.357746 5.810662 3.505720 2.484324 3.786966 5.870023 4.901797 0.000000 2.523734 5.632769 5.664132 6.883013 6.164748 1.100763 3.246334 2.208112 2.209041 3.238447 4.503875 2.948793 2.975346 4.493014 4.894707 4.268922 4.289010 4.911242 5.781561 0.000000 3.362552 2.936381 8.262592 6.053555 6.349045 2.870061 3.487262 2.177963 4.256127 4.531306 3.964947 1.093784 5.474884 5.935185 3.445767 2.187138 6.656732 6.864247 5.451085 2.938934 0.000000 3.421128 8.280905 2.930077 8.158752 6.643528 2.900001 4.550618 4.282965 2.183038 3.479533 5.972401 5.491099 1.093726 3.957796 6.891007 6.682093 2.186302 3.458076 6.805896 2.986494 5.688523 0.000000 6.001202 7.408432 4.967997 4.223901 2.014557 4.588477 2.986324 4.303288 3.445842 2.178392 3.334201 5.483410 3.954167 1.089952 4.760950 5.641489 3.433496 2.176789 2.909317 5.370511 6.450475 5.047721 0.000000 6.503188 2.913370 9.481566 2.221893 3.901571 5.381386 3.447621 3.882031 5.791335 4.849971 2.173433 3.439973 7.158594 5.623713 1.091286 2.168228 7.663652 7.020893 2.647476 5.971844 4.346222 7.945163 5.342389 0.000000 6.537893 9.479900 2.911806 6.732499 4.484433 5.387880 4.825526 5.777994 3.896470 3.438861 5.622200 7.145230 3.449904 2.178302 7.028656 7.664186 2.173299 1.093686 5.413292 5.990222 7.922916 4.351916 2.510331 7.740995 0.000000 8.253912 6.090915 9.296794 0.994441 2.348420 6.937700 4.519347 5.708246 6.629940 5.256054 3.256021 5.959986 7.716106 5.200732 3.655821 5.053757 7.636597 6.517520 1.960527 7.690753 7.025400 8.735287 4.362857 3.177561 6.812983 0.000000 0.3130908 0.1658917 0.1129093 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= 206 207 207 207 208 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9180 NPrTT= 45854 LenC2= 7991 LenP2D= 26061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 3.15D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 204 204 205 207 207 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1620.27935628009 -1620.27909973432 0.000256545762 -1620.49008013322 -0.210980398892 -1620.41928895920 0.070791174019 -1620.59051165218 -0.171222692986 -1620.59307347533 -0.002561823143 -1620.59423736321 -0.001163887882 -1620.59440591402 -0.000168550813 -1620.59440867771 -0.000002763686 -1620.59440942342 -0.000000745710 -1620.59440950781 -0.000000084388 -1620.59440952095 -0.000000013146 -1620.59440952160 -0.000000000645 -1620.59440952178 -0.000000000183 -1620.59440952183 -0.000000000050 -1620.59440952 15 1.606874804087e+03 -6.827719392184e+03 2.093421728543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535436. IVT= 167777 IEndB= 167777 NGot= 939524096 MDV= 638459074 LenX= 638459074 LenY= 638409792 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.71433950e-01 -4.26229253e-01 2.65801147e-01 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 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002619148 0.019459711 -0.015229258 0.044803409 0.016226350 0.000053342 -0.046227796 0.003682828 0.001835751 0.026995610 -0.006488100 -0.014183529 -0.057600396 -0.033960339 0.022499233 0.000279638 -0.010346670 0.018424653 -0.013532313 0.016266209 0.004900793 -0.008350628 -0.008949633 0.000474382 0.010641800 -0.003481049 0.001212484 0.007815467 0.013961943 0.001179955 0.008629392 -0.009123367 -0.001113816 0.004512643 0.004046442 0.001571008 -0.003442477 0.002242773 0.001484336 -0.006266872 -0.020812974 -0.003321451 0.003823160 -0.010159316 -0.002172505 -0.025932887 -0.004030392 0.000878388 0.021803461 0.004410618 -0.000154920 0.004029761 -0.009999558 -0.001546128 0.041615805 0.023554684 -0.014639743 0.000255196 -0.001097994 -0.007226583 0.000327844 0.001027562 -0.000098705 -0.001499734 0.001984493 0.000094338 -0.001776962 0.005018996 0.001903461 -0.003095250 0.002475292 0.000277074 -0.001801428 -0.000590632 -0.000054511 -0.003387293 0.004682121 0.002951951 0.057600396 0.014860753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1620.61377557764 -1620.61380093068 -0.000025353037 -1620.61380085318 0.000000077501 -1620.61380112392 -0.000000270745 -1620.61380118537 -0.000000061452 -1620.61380119697 -0.000000011594 -1620.61380119724 -0.000000000269 -1620.61380119728 -0.000000000049 -1620.61380119722 0.000000000061 -1620.61380120 9 1.605843570190e+03 -6.772504131218e+03 2.066339419548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535436. IVT= 167777 IEndB= 167777 NGot= 939524096 MDV= 638459074 LenX= 638459074 LenY= 638409792 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= 24531 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 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 -100.720873 -100.714447 -18.828532 -18.787003 -10.062472 -9.991041 -9.989047 -9.984084 -9.964597 -9.963731 -9.955507 -9.950302 -9.948002 -9.947157 -9.945952 -9.938702 -9.934235 -9.926027 -9.199848 -9.193450 -7.025755 -7.019223 -7.011845 -7.011390 -7.005566 -7.005028 -1.037524 -0.954819 -0.854828 -0.828828 -0.809857 -0.778312 -0.764782 -0.733167 -0.724678 -0.708823 -0.668330 -0.652142 -0.634550 -0.584605 -0.569315 -0.545308 -0.538402 -0.497138 -0.481587 -0.472855 -0.453930 -0.444105 -0.433531 -0.423013 -0.419677 -0.414576 -0.410152 -0.401131 -0.393541 -0.371462 -0.367796 -0.363509 -0.355621 -0.351242 -0.342180 -0.328186 -0.323637 -0.297989 -0.295524 -0.286510 -0.279608 -0.272199 -0.259629 -0.257037 -0.255007 -0.252288 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1.144949 1.170829 1.197943 1.217053 1.263629 1.305098 1.324375 1.365873 1.407809 1.434060 1.597745 1.750775 5.859265 5.864979 5.892608 5.895136 5.898211 5.900177 6.536827 8.804735 8.830279 22.222346 22.407225 22.459480 22.499883 22.556149 22.573329 22.597027 22.626355 22.654164 22.684154 22.702921 22.718579 22.769761 22.781247 41.444716 41.537590 217.701733 217.738223 137.016856 137.016865 29.116087 29.116552 15.956485 15.955652 15.957305 15.956272 15.953914 15.953452 15.952262 15.953013 15.952243 15.953094 15.953032 15.953191 15.954491 15.953584 21.398181 21.398127 20.478948 20.479063 20.497662 20.497820 20.497473 20.497735 2.500922 2.853541 1.500732 1.877051 2.180154 2.133301 1.640610 1.204725 2.034599 1.573697 2.075823 1.487665 1.754478 1.672473 1.602565 1.662841 1.688498 1.259996 1.762760 1.389810 1.576638 1.892542 1.246015 1.481672 1.582826 1.610487 1.699320 1.544195 1.372175 2.008306 1.243954 1.346392 1.419372 1.860420 1.768261 1.513836 1.463489 1.861557 2.391180 2.407521 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21703 0.77236 1.35633 1.14629 1.13323 0.56158 0.37967 0.35774 0.02838 0.02253 0.02295 0.74384 1.22401 0.97479 1.00995 1.09118 0.92542 1.78420 1.80071 1.80248 0.22869 0.22733 0.22777 0.68792 0.89897 0.91507 0.60514 0.91081 0.97428 0.74384 1.22401 0.97472 1.01010 1.09006 0.92614 1.78203 1.80325 1.80217 0.22888 0.22717 0.22784 0.66007 0.93086 0.91064 0.56606 0.96259 0.97204 1.13235 0.85939 0.95206 0.89338 1.13907 1.04587 1.26304 0.37213 0.27475 0.51121 1.13251 0.85917 0.97160 0.86901 1.12821 1.22169 1.03235 0.28926 0.37566 0.38739 1.17445 0.81390 0.71236 0.92254 0.89719 0.84650 0.82462 0.24438 0.14477 0.25775 1.17438 0.81366 0.75178 0.51531 0.91147 0.91007 0.76331 -0.10272 -0.04203 0.19241 1.17436 0.81374 0.75350 0.40947 0.91012 0.89866 0.78793 -0.10804 -0.19008 0.20599 1.17436 0.81373 0.75316 0.41603 0.92038 0.88910 0.78704 -0.11596 -0.17515 0.20008 1.17435 0.81374 0.75117 0.47417 0.88934 0.92316 0.79018 -0.09156 -0.12691 0.20765 1.17431 0.81387 0.74831 0.47553 0.92084 0.87598 0.81891 -0.16462 -0.04210 0.23449 1.17435 0.81393 0.75214 0.57547 0.91147 0.95577 0.75690 0.03911 0.18979 0.20319 1.17433 0.81395 0.74814 0.57774 0.91691 0.93845 0.77721 0.05649 0.14504 0.21426 1.17439 0.81394 0.75632 0.57367 0.91216 0.96705 0.73333 -0.00333 0.19202 0.22001 1.17437 0.81392 0.75285 0.57593 0.94321 0.92339 0.74881 0.15982 -0.01650 0.20123 1.17446 0.81395 0.74518 0.67178 0.78215 0.93241 0.83079 -0.04380 -0.03381 0.24691 1.17451 0.81395 0.75156 0.65617 0.75572 0.95402 0.81994 -0.04655 -0.01449 0.24412 1.17438 0.81405 0.75275 0.53820 0.93026 0.91726 0.76684 0.06627 0.05467 0.22347 1.17463 0.81378 0.80334 0.25670 0.79671 0.91203 0.73032 0.07337 0.14673 0.17316 0.50569 0.16562 0.50898 0.20540 0.50950 0.21040 0.50414 0.16577 0.50557 0.18481 0.51079 0.22868 0.46995 0.13706 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 Br Cl Cl O O C C C C C C C C C C C C C C H H H H H H H 0.001924 -0.032569 -0.042475 -0.443246 -0.266856 -0.838459 0.112365 0.344345 0.337227 0.194715 0.144490 -0.372127 -0.362526 -0.339548 -0.277020 -0.120017 -0.108950 -0.238153 0.119243 0.328691 0.285614 0.280104 0.330082 0.309627 0.260532 0.392990 0.00000 5.21705216e-01 -5.60486992e-01 4.80131390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3260 -1.4246 1.2204 2.2972 -140.9286 -122.7627 -133.5012 -5.4979 -1.4130 6.5092 -8.5311 9.6348 -1.1037 -5.4979 -1.4130 6.5092 69.0285 -185.6848 30.8929 43.4652 -79.5079 4.0674 19.9977 -44.1116 14.2212 2.6229 -7363.2712 -2778.5841 -326.0921 -23.8829 141.4841 -126.7975 108.0001 135.8902 45.1132 -1518.7567 -1254.0520 -529.9259 45.3900 11.9089 -9.2663 0 -1620.6138012 5.101E-9 4.312E-5 -6.3426687,7.1632286,-0.8205599,-4.0875308,-1.0505284,4.8394263 C01 [X(C14H7Br1Cl2O2)] 0.5217052 -0.560487 0.4801314 @ 0.000007466 -0.000042865 0.000077962 0.000036039 0.000008540 0.000001199 -0.000024579 -0.000007139 -0.000002852 -0.000026514 0.000015160 0.000007405 0.000058558 -0.000020849 -0.000018691 -0.000023557 0.000098878 -0.000194822 -0.000054160 0.000028423 -0.000010442 -0.000010097 -0.000046015 0.000059917 0.000002183 -0.000029792 0.000035764 0.000034279 -0.000021159 -0.000000046 0.000048939 -0.000053698 -0.000023483 0.000089462 0.000024231 -0.000001074 -0.000072434 0.000012741 0.000003356 -0.000028711 0.000016145 0.000017536 0.000023672 -0.000015975 -0.000009084 -0.000145343 -0.000011768 -0.000003188 0.000119106 -0.000005228 -0.000008909 -0.000040384 0.000000241 0.000008497 -0.000007890 0.000064067 0.000035619 -0.000000233 -0.000026001 0.000039173 -0.000017385 -0.000004218 -0.000006929 0.000014673 -0.000006251 -0.000005314 0.000010908 0.000007235 -0.000004686 0.000003760 0.000005238 0.000003585 0.000006140 0.000004314 -0.000000548 -0.000003898 0.000005745 0.000000054 350.9585999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283714 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7BrCl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.9585999999998 0 1 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24980.inp" -scrdir="/scratch/" chk=000283714-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 000283714 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 79 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000196 0.000054 0.021945 0.005412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.922386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.7073223216 221 503 221 74 74 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 26 26 26 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 0 350.9585999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015929 0.000000 6.066968 10.515595 0.000000 7.450785 5.127892 9.008944 0.000000 6.778291 6.465608 6.960188 2.303799 0.000000 2.071370 5.383906 5.395762 6.150243 5.359341 0.000000 3.963066 4.659406 6.100364 3.762949 3.071567 2.420920 0.000000 2.968680 4.081405 6.447076 4.844092 4.492685 1.508792 1.436750 0.000000 2.974633 6.448120 4.082739 6.003294 4.678153 1.504113 2.370825 2.368806 0.000000 3.958712 6.113631 4.637521 4.701746 3.245042 2.410125 1.491944 2.359421 1.433611 0.000000 5.140847 4.126015 7.318382 2.403315 2.468167 3.755488 1.431900 2.453346 3.789487 2.702338 0.000000 3.521672 2.790620 7.816425 4.998549 5.266410 2.593324 2.497420 1.400000 3.735232 3.708582 2.871324 0.000000 3.559011 7.822702 2.789132 7.186341 5.577957 2.606727 3.714679 3.743900 1.402786 2.484792 5.097728 5.074599 0.000000 5.139880 7.309650 4.114359 4.899195 2.894884 3.738480 2.667484 3.757865 2.451446 1.416057 3.472922 5.070360 2.864235 0.000000 5.463330 2.783177 8.558810 2.663513 3.682660 4.290968 2.465009 2.790754 4.757991 3.927218 1.427977 2.452668 6.142289 4.863103 0.000000 4.789719 1.817484 8.759855 4.060264 4.907471 3.839500 2.841991 2.402206 4.726877 4.300172 2.459438 1.409657 6.122229 5.496334 1.399792 0.000000 4.825507 8.755269 1.820017 7.274818 5.339626 3.843830 4.283299 4.718248 2.402644 2.817587 5.503610 6.109245 1.409804 2.444858 6.739677 6.978880 0.000000 5.494644 8.550517 2.791240 6.283732 4.174378 4.294789 3.898188 4.740847 2.802917 2.445992 4.857488 6.124192 2.466520 1.414017 6.220642 6.734175 1.409543 0.000000 6.392979 5.254764 7.609339 1.404961 1.255348 5.002384 2.582069 3.858425 4.678636 3.330843 1.489624 4.357747 5.810662 3.505721 2.484325 3.786966 5.870023 4.901798 0.000000 2.523733 5.632769 5.664132 6.883012 6.164748 1.100762 3.246333 2.208111 2.209041 3.238447 4.503874 2.948793 2.975346 4.493014 4.894707 4.268922 4.289010 4.911242 5.781561 0.000000 3.362551 2.936381 8.262592 6.053555 6.349046 2.870061 3.487262 2.177963 4.256127 4.531307 3.964948 1.093784 5.474884 5.935185 3.445767 2.187138 6.656732 6.864247 5.451086 2.938934 0.000000 3.421129 8.280905 2.930077 8.158752 6.643529 2.900001 4.550618 4.282965 2.183038 3.479534 5.972401 5.491099 1.093727 3.957796 6.891007 6.682094 2.186302 3.458077 6.805896 2.986494 5.688523 0.000000 6.001202 7.408432 4.967996 4.223902 2.014557 4.588477 2.986324 4.303288 3.445841 2.178392 3.334201 5.483410 3.954167 1.089952 4.760951 5.641489 3.433496 2.176789 2.909317 5.370510 6.450475 5.047721 0.000000 6.503187 2.913370 9.481566 2.221893 3.901571 5.381387 3.447621 3.882031 5.791335 4.849971 2.173433 3.439973 7.158594 5.623714 1.091286 2.168227 7.663652 7.020894 2.647477 5.971844 4.346222 7.945163 5.342390 0.000000 6.537893 9.479900 2.911806 6.732499 4.484433 5.387880 4.825526 5.777994 3.896470 3.438861 5.622200 7.145230 3.449904 2.178302 7.028656 7.664186 2.173299 1.093686 5.413292 5.990222 7.922917 4.351917 2.510330 7.740996 0.000000 8.253912 6.090915 9.296794 0.994441 2.348420 6.937701 4.519348 5.708247 6.629940 5.256055 3.256021 5.959986 7.716106 5.200733 3.655822 5.053757 7.636597 6.517521 1.960527 7.690753 7.025400 8.735288 4.362857 3.177562 6.812984 0.000000 C14H7BrCl2O2 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 0 350.9585999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,8,11,7,6,19,1,3,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:26BrClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s6s7;s6;s7s9;s7;s8;s9;s10;s11;s2s12s15;s3s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130908 0.1658917 0.1129093 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= 9180 NPrTT= 45854 LenC2= 7991 LenP2D= 26061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 3.15D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 204 204 205 207 207 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1620.32176304588 -1620.26654983193 0.055213213952 -1620.48359331914 -0.217043487204 -1620.38256215724 0.101031161892 -1620.59988981890 -0.217327661660 -1620.61166789728 -0.011778078371 -1620.61356479961 -0.001896902331 -1620.61377499965 -0.000210200044 -1620.61379548688 -0.000020487234 -1620.61379803277 -0.000002545888 -1620.61379839424 -0.000000361467 -1620.61379845807 -0.000000063827 -1620.61379846555 -0.000000007486 -1620.61379846631 -0.000000000754 -1620.61379846643 -0.000000000122 -1620.61379846641 0.000000000015 -1620.61379847 16 1.605843436252e+03 -6.772503602935e+03 2.066339045895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535792. IVT= 168133 IEndB= 168133 NGot= 939524096 MDV= 638458718 LenX= 638458718 LenY= 638409436 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=306375825. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.34D-14 1.23D-09 XBig12= 9.41D+02 2.05D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.34D-14 1.23D-09 XBig12= 1.68D+02 2.44D+00. 78 vectors produced by pass 2 Test12= 1.34D-14 1.23D-09 XBig12= 1.28D+00 1.89D-01. 78 vectors produced by pass 3 Test12= 1.34D-14 1.23D-09 XBig12= 2.48D-03 6.27D-03. 75 vectors produced by pass 4 Test12= 1.34D-14 1.23D-09 XBig12= 6.32D-07 7.30D-05. 20 vectors produced by pass 5 Test12= 1.34D-14 1.23D-09 XBig12= 7.82D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.23D-09 XBig12= 1.96D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 411 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.631 -10.785 226.153 0.318 8.684 87.834 628.634 -30.638 470.751 0.143 31.247 149.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.400S 2018-03-27T03:08:59.000+02:00 -100.72089 -100.71443 -18.82854 -18.78702 -10.06248 -9.99105 -9.98905 -9.98408 -9.96460 -9.96374 -9.95551 -9.95031 -9.94801 -9.94716 -9.94595 -9.93870 -9.93424 -9.92603 -9.19986 -9.19344 -7.02577 -7.01921 -7.01186 -7.01140 -7.00556 -7.00502 -1.03753 -0.95482 -0.85483 -0.82883 -0.80986 -0.77832 -0.76478 -0.73317 -0.72468 -0.70883 -0.66833 -0.65214 -0.63455 -0.58461 -0.56932 -0.54531 -0.53840 -0.49714 -0.48159 -0.47286 -0.45393 -0.44411 -0.43353 -0.42302 -0.41968 -0.41458 -0.41015 -0.40113 -0.39354 -0.37147 -0.36780 -0.36351 -0.35562 -0.35124 -0.34218 -0.32819 -0.32364 -0.29799 -0.29553 -0.28651 -0.27961 -0.27220 -0.25963 -0.25703 -0.25500 -0.25229 -0.24691 -0.22026 -0.12105 -0.11866 -0.07198 -0.04080 -0.03441 -0.03243 -0.02415 -0.01781 0.02404 0.03214 0.04046 0.04704 0.07306 0.08799 0.10908 0.10957 0.11571 0.11990 0.12744 0.13099 0.14503 0.16157 0.17301 0.17405 0.17591 0.18020 0.20030 0.21759 0.22789 0.23423 0.23793 0.24173 0.25062 0.26407 0.27206 0.27793 0.28256 0.29713 0.30366 0.30828 0.31699 0.31903 0.32624 0.32887 0.34143 0.34316 0.35400 0.35821 0.36477 0.36985 0.37247 0.37650 0.39518 0.39678 0.40430 0.40880 0.41358 0.41881 0.42009 0.43703 0.43842 0.45361 0.45831 0.46850 0.49060 0.49694 0.50441 0.50800 0.52153 0.52739 0.53545 0.55008 0.56535 0.56914 0.59180 0.59803 0.60989 0.61710 0.62388 0.63792 0.65054 0.66046 0.67950 0.69078 0.70567 0.71909 0.75240 0.76204 0.77276 0.78447 0.78928 0.79771 0.82032 0.84250 0.84476 0.88773 0.92887 0.93632 0.94878 0.97088 0.97894 0.99550 0.99878 1.02473 1.03586 1.08329 1.09991 1.12123 1.14498 1.17083 1.19793 1.21704 1.26364 1.30508 1.32436 1.36587 1.40780 1.43407 1.59773 1.75077 5.85921 5.86498 5.89260 5.89514 5.89818 5.90019 6.53680 8.80473 8.83027 22.22234 22.40722 22.45948 22.49988 22.55615 22.57333 22.59702 22.62636 22.65416 22.68415 22.70292 22.71858 22.76976 22.78124 41.44471 41.53758 217.70173 217.73822 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 Br Cl Cl O O C C C C C C C C C C C C C C H H H H H H H 0.001882 -0.032595 -0.042485 -0.443254 -0.266854 -0.838461 0.112488 0.344124 0.337339 0.194468 0.144563 -0.372136 -0.362606 -0.339460 -0.276912 -0.119940 -0.108886 -0.238144 0.119209 0.328704 0.285638 0.280119 0.330060 0.309612 0.260526 0.393002 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 Br Cl Cl O O C C C C C C C C C C C C C C 0.001882 -0.032595 -0.042485 -0.050252 -0.266854 -0.509757 0.112488 0.344124 0.337339 0.194468 0.144563 -0.086498 -0.082487 -0.009399 0.032700 -0.119940 -0.108886 0.022382 0.119209 0.00000 5.31461846e-01 5.76876371e-01 -4.49195943e-01 3.26630600e+02 -1.07846419e+01 2.26152704e+02 3.18469205e-01 8.68427150e+00 8.78337522e+01 -2.9437 -0.0018 -0.0010 0.0005 2.5519 5.1358 26.7937 34.4308 62.6120 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 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 26.7852 34.4288 62.6114 75.1469 83.0862 121.2873 141.9812 169.9214 187.7100 207.9347 237.1101 244.5984 253.0077 336.7340 364.8914 377.7606 384.6561 426.0942 442.6865 461.8508 489.2534 554.7109 562.6050 575.0532 601.3973 608.0472 622.6268 643.9630 682.5517 714.3401 725.6720 752.9099 788.5329 829.1937 854.8528 872.3745 896.6124 903.0643 927.7850 933.8946 987.0669 1006.0824 1049.6948 1072.0804 1106.1474 1120.3596 1125.3909 1169.2699 1183.2175 1204.5886 1223.2017 1257.7031 1278.9500 1314.7888 1357.3932 1370.7761 1418.7801 1426.9507 1434.2696 1468.5671 1565.9198 1575.3212 1597.9510 1604.5413 1639.4113 3081.8119 3165.1462 3165.7595 3168.4429 3196.3273 3199.9922 3534.3574 21.2606 10.2697 17.5655 25.0742 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