Gaussian 09 GINC-KIMIK2034 CBGUSER 000277154 EM64L-G09RevD.01 20-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 438.4017999999999 0 1 AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11760.inp" -scrdir="/scratch/" chk=000277154.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 000277154 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 79 35 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 5 6 7 8 9 10 11 12 12 13 14 14 15 15 16 17 17 19 20 20 21 22 22 18 19 21 23 12 17 10 10 11 11 13 16 13 14 15 18 24 16 25 18 19 20 22 21 26 23 23 27 1.8889 1.7035 1.7055 1.7065 1.3664 1.4083 1.2191 1.2141 1.2124 1.2125 1.476 1.4928 1.4165 1.4158 1.4103 1.3786 1.0929 1.3855 1.1013 1.4111 1.4046 1.396 1.3959 1.3986 1.0942 1.4053 1.4001 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 8 8 9 5 5 13 10 10 12 12 12 18 13 13 16 11 11 15 5 5 19 1 1 14 2 2 17 17 17 21 3 3 20 19 19 23 4 4 21 5 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 17 7 13 13 9 16 16 13 14 14 12 15 15 18 24 24 16 25 25 15 18 18 19 20 20 14 16 16 17 22 22 21 26 26 20 23 23 23 27 27 21 22 22 119.3977 125.8559 116.5116 117.6317 126.7918 116.6207 116.5855 114.3279 124.5477 121.093 121.5094 118.7277 119.7627 117.9259 120.841 121.2329 118.5724 119.3749 122.0527 123.5783 115.1317 121.2898 121.0318 116.3261 122.2338 125.0426 113.6075 121.3499 119.2615 121.1323 119.6061 117.7043 120.6244 121.661 119.4803 119.8381 120.6814 118.8228 120.5603 120.6155 119.6711 119.3779 120.951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 6 6 7 7 8 8 9 9 5 5 14 14 5 5 13 13 10 10 12 12 12 12 24 24 13 13 25 25 11 11 15 15 5 5 20 20 5 5 19 19 2 2 17 17 17 17 26 26 3 3 20 20 19 19 27 27 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 17 17 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 13 14 19 20 12 15 12 15 15 18 15 18 10 15 10 15 18 24 18 24 16 25 16 25 1 16 1 16 11 18 11 18 1 14 1 14 2 22 2 22 21 26 21 26 23 27 23 27 3 23 3 23 4 22 4 22 4 21 4 21 171.4033 -10.6207 -63.606 123.57 -174.8332 5.0203 5.4575 -174.6889 -90.3537 89.7788 89.1597 -90.7078 -1.1591 178.9889 -179.2123 0.9357 -178.628 1.2116 -0.7818 179.0578 179.696 -0.386 -0.4479 179.4701 -179.9481 0.1633 0.213 -179.6757 179.9774 -0.163 0.0617 179.9213 0.2814 -179.8181 -179.5895 0.311 7.3566 -172.5147 179.7504 -0.1208 172.6952 -6.1542 -0.0349 -178.8843 -179.7964 -0.2108 0.0723 179.658 -179.9106 0.2376 -1.0738 179.0743 -0.0451 179.8583 179.8062 -0.2904 -179.9672 0.1291 0.4474 -179.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 12403 NPrTT= 62253 LenC2= 9997 LenP2D= 31260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 3.03D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00393 0.01092 0.01537 0.01611 0.01777 0.01968 0.02019 0.02035 0.02050 0.02063 0.02083 0.02089 0.02110 0.02120 0.02123 0.02126 0.02180 0.02205 0.02238 0.02539 0.02767 0.09258 0.09961 0.14887 0.15781 0.15994 0.16012 0.18748 0.18980 0.22424 0.23185 0.23615 0.23776 0.24340 0.24616 0.24907 0.24963 0.24998 0.25003 0.25021 0.25254 0.25630 0.26723 0.27351 0.28791 0.30054 0.31414 0.33517 0.34263 0.34379 0.34522 0.35055 0.35198 0.35618 0.36041 0.39926 0.41779 0.42031 0.42136 0.42676 0.44473 0.45119 0.45977 0.46142 0.46855 0.47680 0.50195 0.52742 0.54012 0.58885 0.76841 0.93006 0.98163 0.99309 RFO step: Lambda=-1.97151708D-07. 1 2 3 0.00155051 0.00000169 0.00000000 0.00000148 0.00000039 0.00000039 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 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 3.66199 3.41156 3.40378 3.40455 2.62978 2.68412 2.44244 2.43002 2.42948 2.44065 2.80309 2.80835 2.69402 2.67100 2.65039 2.66006 2.06541 2.66027 2.06637 2.68680 2.67239 2.66005 2.65854 2.66225 2.06524 2.67186 2.66660 2.06512 2.09821 2.17608 2.03771 2.06900 2.17640 2.06771 2.03878 2.07211 2.13749 2.07358 2.14566 2.04365 2.09386 2.11915 2.08224 2.08179 2.10861 2.08729 2.08728 2.02395 2.16695 2.09228 2.12339 2.05388 2.09971 2.03294 2.17064 2.07853 2.10117 2.08608 2.09588 2.08914 2.08303 2.11088 2.06961 2.11903 2.09454 2.08788 2.09974 2.09554 2.11786 2.06621 2.09910 3.00805 -0.13043 -1.37610 1.88461 -2.70168 0.44443 0.46868 -2.66839 -2.63604 0.50370 0.48086 -2.66259 0.03299 -3.11324 -3.11160 0.02535 3.11736 -0.02649 -0.02111 3.11822 3.12864 -0.01490 -0.00857 3.13107 3.09390 -0.00008 -0.04543 -3.13942 3.12682 -0.01300 -0.01282 3.13055 0.07083 -3.12239 -3.07268 0.01728 0.09501 -3.03529 3.11440 -0.01590 3.03974 -0.08471 0.01557 -3.10887 -3.12474 0.00959 0.00565 3.13999 3.13978 -0.00514 -0.01924 3.11903 -0.00167 3.13314 -3.13984 -0.00503 3.13976 0.00475 0.00541 -3.12960 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00007 0.00006 0.00022 0.00010 0.00006 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00001 -0.00025 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00006 0.00002 0.00004 0.00002 -0.00014 0.00011 -0.00008 0.00002 0.00006 -0.00001 0.00005 -0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00005 0.00007 0.00007 -0.00006 0.00000 0.00021 -0.00017 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00022 0.00009 0.00006 0.00000 0.00010 0.00019 0.00006 0.00014 0.00071 0.00073 0.00038 0.00040 0.00002 -0.00006 0.00015 0.00006 0.00010 -0.00003 -0.00003 -0.00016 -0.00009 0.00024 -0.00001 0.00032 0.00028 -0.00006 0.00041 0.00008 -0.00005 -0.00008 -0.00039 -0.00041 -0.00029 0.00008 -0.00026 0.00011 0.00000 -0.00010 0.00005 -0.00005 0.00007 0.00004 0.00001 -0.00002 -0.00003 -0.00006 0.00007 0.00003 -0.00006 0.00001 -0.00004 0.00004 0.00006 0.00009 -0.00002 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00009 0.00006 0.00001 0.00000 -0.00007 -0.00009 -0.00012 0.00007 0.00028 0.00018 0.00017 -0.00029 -0.00006 -0.00006 -0.00015 -0.00002 0.00002 0.00011 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00006 0.00008 0.00006 -0.00014 -0.00001 0.00027 -0.00025 -0.00007 0.00009 -0.00002 -0.00015 0.00003 0.00011 -0.00002 0.00001 0.00001 -0.00010 0.00029 -0.00019 -0.00011 0.00011 0.00001 0.00026 -0.00025 -0.00002 0.00001 0.00000 0.00000 0.00010 -0.00001 -0.00009 0.00009 -0.00015 0.00006 0.00006 0.00000 -0.00006 0.00013 -0.00006 -0.00008 0.00002 0.00005 -0.00007 -0.00016 -0.00050 0.00147 0.00156 0.00304 0.00282 0.00319 0.00297 0.00011 0.00026 0.00048 0.00063 0.00008 0.00030 0.00041 0.00063 0.00008 -0.00007 -0.00026 -0.00042 -0.00026 -0.00040 -0.00047 -0.00061 -0.00014 -0.00027 0.00002 -0.00011 0.00008 -0.00006 0.00022 0.00008 0.00014 0.00027 0.00029 0.00043 -0.00042 -0.00018 -0.00053 -0.00029 0.00011 0.00003 0.00018 0.00010 0.00039 0.00037 0.00015 0.00013 -0.00012 0.00007 -0.00004 0.00015 -0.00003 -0.00001 -0.00023 -0.00021 0.00012 0.00009 0.00014 0.00011 -0.00018 0.00008 -0.00002 -0.00004 -0.00007 -0.00009 -0.00012 0.00009 0.00031 0.00022 0.00016 -0.00054 -0.00003 -0.00008 -0.00014 -0.00001 0.00002 0.00013 0.00001 -0.00006 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00005 0.00003 0.00010 0.00002 0.00008 -0.00010 0.00001 0.00013 -0.00014 -0.00015 0.00011 0.00004 -0.00016 0.00009 0.00007 -0.00005 0.00001 0.00004 -0.00014 0.00032 -0.00018 -0.00013 0.00006 0.00008 0.00033 -0.00031 -0.00003 0.00021 -0.00017 -0.00002 0.00012 -0.00005 -0.00007 0.00008 -0.00013 0.00005 0.00006 -0.00002 -0.00004 0.00012 -0.00005 -0.00007 0.00001 0.00005 -0.00006 0.00006 -0.00041 0.00153 0.00156 0.00314 0.00301 0.00325 0.00312 0.00082 0.00100 0.00086 0.00103 0.00010 0.00023 0.00055 0.00069 0.00019 -0.00010 -0.00029 -0.00058 -0.00035 -0.00016 -0.00048 -0.00029 0.00014 -0.00032 0.00043 -0.00003 0.00003 -0.00014 -0.00017 -0.00033 -0.00015 0.00036 0.00003 0.00054 -0.00042 -0.00028 -0.00048 -0.00034 0.00017 0.00007 0.00018 0.00008 0.00036 0.00031 0.00022 0.00017 -0.00018 0.00008 -0.00008 0.00018 0.00002 0.00007 -0.00025 -0.00019 0.00009 0.00004 0.00015 0.00010 3.66181 3.41164 3.40376 3.40452 2.62971 2.68403 2.44232 2.43012 2.42980 2.44087 2.80325 2.80781 2.69399 2.67092 2.65025 2.66006 2.06544 2.66039 2.06638 2.68674 2.67237 2.66004 2.65852 2.66221 2.06525 2.67188 2.66655 2.06515 2.09831 2.17610 2.03779 2.06889 2.17641 2.06784 2.03864 2.07196 2.13760 2.07362 2.14550 2.04374 2.09393 2.11910 2.08225 2.08184 2.10847 2.08761 2.08710 2.02382 2.16701 2.09236 2.12372 2.05358 2.09969 2.03315 2.17047 2.07851 2.10129 2.08603 2.09581 2.08922 2.08290 2.11094 2.06967 2.11901 2.09450 2.08800 2.09969 2.09547 2.11787 2.06626 2.09904 3.00811 -0.13085 -1.37457 1.88618 -2.69854 0.44744 0.47193 -2.66527 -2.63522 0.50470 0.48172 -2.66155 0.03309 -3.11301 -3.11104 0.02604 3.11755 -0.02659 -0.02140 3.11764 3.12829 -0.01507 -0.00905 3.13078 3.09404 -0.00040 -0.04500 -3.13945 3.12685 -0.01314 -0.01298 3.13021 0.07068 -3.12203 -3.07265 0.01782 0.09459 -3.03557 3.11392 -0.01623 3.03991 -0.08464 0.01576 -3.10879 -3.12438 0.00990 0.00588 3.14016 3.13960 -0.00506 -0.01932 3.11922 -0.00165 3.13322 -3.14009 -0.00522 3.13985 0.00479 0.00555 -3.12951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000029 0.009621 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.184458e-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 5 5 6 7 8 9 10 11 12 12 13 14 14 15 15 16 17 17 19 20 20 21 22 22 18 19 21 23 12 17 10 10 11 11 13 16 13 14 15 18 24 16 25 18 19 20 22 21 26 23 23 27 1.9378 1.8053 1.8012 1.8016 1.3916 1.4204 1.2925 1.2859 1.2856 1.2915 1.4833 1.4861 1.4256 1.4134 1.4025 1.4076 1.093 1.4078 1.0935 1.4218 1.4142 1.4076 1.4068 1.4088 1.0929 1.4139 1.4111 1.0928 -DE/DX = 0.0|-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 = 0.0002|-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 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 12 6 6 7 8 8 9 5 5 13 10 10 12 12 12 18 13 13 16 11 11 15 5 5 19 1 1 14 2 2 17 17 17 21 3 3 20 19 19 23 4 4 21 5 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 17 7 13 13 9 16 16 13 14 14 12 15 15 18 24 24 16 25 25 15 18 18 19 20 20 14 16 16 17 22 22 21 26 26 20 23 23 23 27 27 21 22 22 120.2188 124.6801 116.7524 118.5449 124.6986 118.4713 116.8135 118.7232 122.469 118.8076 122.9374 117.0927 119.9694 121.4183 119.3035 119.2781 120.8146 119.5932 119.5922 115.9639 124.157 119.8791 121.6613 117.6789 120.3046 116.4787 124.3686 119.0911 120.3881 119.5235 120.0853 119.699 119.3489 120.9446 118.5802 121.4114 120.0081 119.6268 120.3063 120.0656 121.3443 118.3852 120.2694 -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 = 0.0001|-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 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 17 17 12 12 6 6 7 7 8 8 9 9 5 5 14 14 5 5 13 13 10 10 12 12 12 12 24 24 13 13 25 25 11 11 15 15 5 5 20 20 5 5 19 19 2 2 17 17 17 17 26 26 3 3 20 20 19 19 27 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 17 17 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 13 14 19 20 12 15 12 15 15 18 15 18 10 15 10 15 18 24 18 24 16 25 16 25 1 16 1 16 11 18 11 18 1 14 1 14 2 22 2 22 21 26 21 26 23 27 23 27 3 23 3 23 4 22 4 22 4 21 4 172.3485 -7.4732 -78.8446 107.9805 -154.7947 25.4642 26.8535 -152.8876 -151.0338 28.86 27.5513 -152.555 1.8905 -178.3756 -178.2813 1.4526 178.6117 -1.5175 -1.2098 178.661 179.2581 -0.8539 -0.4911 179.3969 177.2677 -0.0046 -2.6031 -179.8754 179.1537 -0.7449 -0.7343 179.3671 4.0585 -178.8997 -176.0516 0.9902 5.4436 -173.9092 178.4421 -0.9108 174.1641 -4.8536 0.8924 -178.1253 -179.0345 0.5497 0.324 179.9082 179.8961 -0.2944 -1.1022 178.7073 -0.0955 179.5159 -179.8996 -0.2881 179.895 0.2722 0.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 438.4017999999999 AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113848 0.000000 8.528825 6.204221 0.000000 8.497875 5.384584 3.098626 0.000000 5.369603 2.981351 5.063342 5.872256 0.000000 6.736227 5.686941 8.743396 9.770875 3.964425 0.000000 6.838074 4.662704 6.745474 7.898894 2.379445 2.166559 0.000000 3.221436 6.088215 10.673335 10.751814 6.267755 5.623267 6.693565 0.000000 3.230301 6.949686 10.306715 10.931955 6.263968 5.641651 6.651593 2.168225 0.000000 6.147552 4.722124 7.554090 8.568703 2.750952 1.219086 1.214059 5.620615 5.608594 0.000000 2.827040 5.968846 9.931335 10.309250 5.628689 5.105811 6.074341 1.212433 1.212543 5.020511 0.000000 4.195097 3.042795 6.096962 6.738227 1.366370 3.590680 2.784667 4.925251 4.930567 2.524000 4.264837 0.000000 4.673449 3.990025 7.282789 8.074362 2.338377 2.295942 2.305402 4.466793 4.461334 1.476049 3.806364 1.416476 0.000000 2.908358 3.073683 6.289660 6.622983 2.462874 4.761321 4.197915 4.385999 4.393102 3.824386 3.744979 1.415847 2.466260 0.000000 4.102509 4.762855 8.458533 9.144309 3.643729 2.703958 3.566169 3.221125 3.212626 2.483740 2.536860 2.445170 1.410346 2.847864 0.000000 2.773727 4.748099 8.574725 9.037808 4.137839 4.087441 4.706059 2.306590 2.306247 3.748002 1.492781 2.776170 2.403675 2.432215 1.385467 0.000000 5.623711 2.685845 3.966919 4.471248 1.408325 5.356725 3.649635 7.078121 7.136660 4.145721 6.493230 2.395725 3.644045 2.869789 4.833322 5.049921 0.000000 1.888852 3.999497 7.592133 7.872115 3.679112 4.930033 4.955475 3.121067 3.127884 4.269035 2.451256 2.394441 2.793042 1.378584 2.437477 1.411057 4.242037 0.000000 5.601085 1.703459 4.501294 3.976584 2.448636 6.098736 4.573698 7.122913 7.540288 4.951649 6.747454 3.073986 4.327156 3.191085 5.360997 5.396606 1.404607 4.463882 0.000000 6.485904 4.000495 2.685635 3.999427 2.382435 6.186038 4.293148 8.196971 7.978535 4.973835 7.489816 3.451061 4.628140 3.867287 5.839388 6.063950 1.396006 5.221446 2.452239 0.000000 7.226986 4.498687 1.705539 2.694647 3.655161 7.526887 5.595097 9.224699 9.088408 6.311711 8.579802 4.671183 5.929372 4.857438 7.101466 7.198584 2.391703 6.204774 2.795847 1.398577 0.000000 6.454101 2.703523 4.003454 2.686342 3.713105 7.462061 5.821536 8.293432 8.711331 6.302271 7.947196 4.412371 5.706854 4.351519 6.721625 6.654593 2.420475 5.592597 1.395888 2.839008 2.441080 0.000000 7.209706 3.989953 2.696059 1.706479 4.166796 8.078375 6.240999 9.264827 9.412965 6.873059 8.778595 5.053811 6.376114 5.053388 7.475794 7.449986 2.764800 6.360077 2.406892 2.436515 1.405289 1.400081 0.000000 3.090999 2.951851 5.617889 5.738102 2.757415 5.733263 4.879273 5.192594 5.199681 4.709148 4.609294 2.187582 3.458188 1.092876 3.940720 3.428797 2.595975 2.158076 2.718178 3.449868 4.194207 3.632411 4.266573 0.000000 4.948438 5.666727 9.389558 10.161327 4.511598 2.379815 3.883930 3.371761 3.357631 2.680984 2.812696 3.440206 2.173840 3.949081 1.101265 2.179849 5.787526 3.446903 6.340980 6.765559 8.066765 7.720952 8.479069 5.041932 0.000000 6.821620 4.853854 2.866276 4.876280 2.600480 5.967382 4.072644 8.410719 7.947404 4.803019 7.587338 3.634062 4.612704 4.204877 5.828698 6.170134 2.168524 5.474189 3.440851 1.094239 2.181730 3.933041 3.437330 3.963041 6.673912 0.000000 6.775853 2.879736 4.868578 2.847393 4.609321 8.170376 6.646739 8.592399 9.221809 7.059953 8.384978 5.170911 6.421097 4.983934 7.337632 7.182062 3.418499 6.100613 2.168175 3.933746 3.434432 1.094762 2.172537 4.249142 8.327317 5.027757 0.000000 0.2636314 0.0929786 0.0788296 -18.82961 -18.80972 -18.80930 -14.25225 -14.24104 -10.04013 -10.02052 -10.01637 -10.00835 -10.00643 -10.00599 -10.00244 -9.99995 -9.97681 -9.97262 -9.96688 -9.96385 -9.23471 -9.22437 -9.22376 -7.06021 -7.05000 -7.04938 -7.04644 -7.04570 -7.03619 -7.03561 -7.03523 -7.03459 -1.20743 -1.19133 -1.06522 -1.03849 -1.02100 -0.89849 -0.87752 -0.87210 -0.83857 -0.82338 -0.80154 -0.77955 -0.76127 -0.73329 -0.70305 -0.68355 -0.65986 -0.62704 -0.61608 -0.59234 -0.55318 -0.54631 -0.53946 -0.52297 -0.52000 -0.51279 -0.49599 -0.49132 -0.48553 -0.47533 -0.46283 -0.45920 -0.45434 -0.44363 -0.43534 -0.42974 -0.42637 -0.41110 -0.40157 -0.39709 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0.78965 0.79968 0.82289 0.83766 0.85886 0.86841 0.89114 0.90668 0.92009 0.93294 0.94516 0.96341 0.98197 0.99272 1.00451 1.03714 1.04695 1.08355 1.11368 1.14215 1.17315 1.21350 1.23596 1.24823 1.30184 1.34084 1.35340 1.38883 1.62321 1.65309 1.70148 1.79383 1.81462 5.81958 5.82801 5.85567 5.85816 5.86460 5.86761 5.88926 5.91059 5.92783 8.14502 8.73936 8.90298 8.94031 22.19445 22.24089 22.45802 22.47452 22.53216 22.54202 22.60526 22.62197 22.63231 22.66200 22.74082 22.74628 31.28038 31.32968 41.46747 41.47416 41.52959 41.53607 41.59131 217.63886 217.82805 217.87291 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 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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|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 -100.75324 -100.74311 -100.74248 -18.86160 -18.82963 -18.82961 -18.80972 -18.80930 -14.25225 -14.24104 -10.04013 -10.02052 -10.01637 -10.00835 -10.00643 -10.00599 -10.00244 -9.99995 -9.97681 -9.97262 -9.96688 -9.96385 -9.23471 -9.22437 -9.22376 -7.06021 -7.05000 -7.04938 -7.04644 -7.04570 -7.03619 -7.03561 -7.03523 -7.03459 -1.20743 -1.19133 -1.06522 -1.03849 -1.02100 -0.89849 -0.87752 -0.87210 -0.83857 -0.82338 -0.80154 -0.77955 -0.76127 -0.73329 -0.70305 -0.68355 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5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 1.21616 0.79999 1.35412 0.95353 1.36227 0.45624 0.16050 0.51250 0.02658 0.01368 0.01739 0.74383 1.22402 0.97484 1.00882 1.09415 0.92059 1.79544 1.80268 1.79069 0.22711 0.22684 0.22774 0.83942 0.92790 0.77660 0.75198 0.92707 0.65382 0.74382 1.22403 0.97462 1.00941 1.09400 0.91726 1.79587 1.80272 1.79020 0.22722 0.22708 0.22780 0.84355 0.92600 0.77046 0.76667 0.93406 0.65370 0.74382 1.22403 0.97460 1.00950 1.09346 0.91828 1.78662 1.79828 1.80390 0.22803 0.22747 0.22663 0.72532 0.86927 0.94505 0.58215 0.84585 0.92436 1.13228 0.85929 0.94649 0.90590 0.97264 1.18860 1.29879 0.13732 0.33959 0.44262 1.13259 0.85893 0.98176 0.90541 1.06611 1.23375 1.05243 0.25147 0.34700 0.34902 1.13262 0.85886 0.98676 0.90488 0.97866 1.33366 1.03390 0.18596 0.38218 0.34128 1.13264 0.85885 0.98941 0.89726 1.27604 1.07378 0.98741 0.38337 0.33638 0.18399 1.13264 0.85885 0.98937 0.89718 1.19401 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AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679098 0.000000 7.836238 6.425298 0.000000 8.154852 5.531983 3.289798 0.000000 5.306281 3.095372 5.178892 6.030122 0.000000 6.922061 5.672338 9.119665 10.078439 4.118810 0.000000 6.962085 5.099425 7.142906 8.456236 2.682725 2.283737 0.000000 3.030943 6.847870 10.284618 10.686645 6.467828 6.113716 7.117840 0.000000 4.566028 7.483072 10.588779 11.506806 6.345008 4.829457 6.121476 2.282835 0.000000 6.250331 4.911921 7.835505 8.910143 2.901308 1.292485 1.285913 6.015123 4.986181 0.000000 3.371941 6.549236 9.808517 10.491256 5.708686 4.986180 6.020221 1.285628 1.291535 4.908913 0.000000 4.206442 3.423666 6.098092 6.912159 1.391622 3.650959 2.923995 5.095838 4.996137 2.555823 4.319144 0.000000 4.768248 4.306353 7.354923 8.289364 2.424013 2.365752 2.382597 4.777681 4.135330 1.483332 3.763693 1.425614 0.000000 2.858174 3.642182 6.123518 6.729831 2.458923 4.786911 4.309172 4.331247 4.778990 3.827905 3.833700 1.413431 2.443789 0.000000 4.277082 5.146398 8.415801 9.294344 3.707019 2.756790 3.582560 3.571408 2.748278 2.462179 2.454005 2.448891 1.402526 2.807588 0.000000 2.981184 5.284132 8.436377 9.154285 4.226920 4.151050 4.785457 2.383902 2.368164 3.772820 1.486113 2.835949 2.443701 2.439079 1.407752 0.000000 5.435711 2.800352 4.083292 4.614660 1.420376 5.512172 4.006812 7.150736 7.381421 4.316114 6.581857 2.437983 3.728821 2.869841 4.882414 5.110851 0.000000 1.937843 4.618772 7.369291 7.941156 3.744115 5.004294 5.084338 2.954091 3.652339 4.316410 2.569573 2.460396 2.834694 1.407645 2.448974 1.421794 4.274691 0.000000 5.646848 1.805321 4.620226 4.082169 2.475077 6.186936 4.982897 7.409668 7.957215 5.133643 7.028313 3.245310 4.496152 3.414413 5.530049 5.625025 1.414167 4.705004 0.000000 6.011615 4.112594 2.767111 4.116661 2.419999 6.453472 4.647168 8.016848 8.186350 5.184611 7.431101 3.409414 4.669687 3.697900 5.805562 5.981330 1.407638 5.066138 2.447500 0.000000 6.698213 4.624436 1.801202 2.809797 3.713455 7.800860 5.997081 8.999865 9.394320 6.548711 8.547328 4.673920 5.999394 4.736520 7.089158 7.130258 2.435402 6.065449 2.819272 1.408802 0.000000 6.373660 2.782357 4.121016 2.766619 3.752092 7.581838 6.261912 8.463148 9.194997 6.508976 8.199339 4.557094 5.865993 4.520216 6.865518 6.834308 2.444116 5.767974 1.406840 2.829758 2.449827 0.000000 6.860166 4.097550 2.810334 1.801611 4.229182 8.291777 6.690323 9.199109 9.847338 7.114147 8.888968 5.137537 6.501567 5.077807 7.545810 7.501161 2.813333 6.368208 2.435810 2.444622 1.413888 1.411103 0.000000 2.913475 3.527483 5.361239 5.794285 2.704641 5.757514 5.005370 5.037014 5.748170 4.718045 4.726244 2.169002 3.434301 1.092970 3.900523 3.428766 2.535896 2.163530 2.930242 3.181624 3.981608 3.786207 4.234522 0.000000 5.146960 5.993333 9.384842 10.328145 4.584136 2.431433 3.857183 3.830336 2.419590 2.644112 2.626809 3.438753 2.162750 3.901059 1.093474 2.167434 5.847266 3.438413 6.498659 6.765955 8.084905 7.862432 8.564583 4.993986 0.000000 6.230910 4.964031 2.904917 4.991702 2.622547 6.290062 4.344218 8.108372 8.029998 4.998691 7.406421 3.508796 4.593839 3.918728 5.718594 5.984310 2.164216 5.200121 3.432492 1.092880 2.182319 3.922354 3.441423 3.581848 6.612621 0.000000 6.837715 2.916247 4.985148 2.886746 4.642643 8.241125 7.092506 8.881800 9.783881 7.256589 8.733249 5.350154 6.603675 5.233471 7.528523 7.436839 3.436627 6.370128 2.173724 3.922543 3.439634 1.092816 2.174992 4.506175 8.507197 5.015083 0.000000 0.2318545 0.0928001 0.0781907 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= 242 242 243 243 243 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 12403 NPrTT= 62253 LenC2= 9923 LenP2D= 30850. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 2.99D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 244 244 244 245 245 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2336.64646181857 -2336.61987757203 0.026584246542 -2337.12147448610 -0.501596914070 -2336.94259006085 0.178884425250 -2337.14550438595 -0.202914325099 -2337.18348612570 -0.037981739752 -2337.18461768759 -0.001131561885 -2337.18554172949 -0.000924041900 -2337.18563999968 -0.000098270193 -2337.18565217704 -0.000012177356 -2337.18565319638 -0.000001019343 -2337.18565329593 -0.000000099551 -2337.18565330648 -0.000000010544 -2337.18565330804 -0.000000001567 -2337.18565330833 -0.000000000286 -2337.18565330835 -0.000000000017 -2337.18565330830 0.000000000050 -2337.18565331 17 2.322466389751e+03 -1.002693571173e+04 3.109658849860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=612046693. IVT= 229267 IEndB= 229267 NGot= 939524096 MDV= 336677144 LenX= 336677144 LenY= 336607534 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.46694883e+00 1.06597702e+00 -1.51979876e-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 27 35 17 17 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.012882664 0.030781398 -0.003375021 0.025212803 0.003443004 0.047866120 -0.028202658 -0.005796307 -0.041441147 -0.043999364 0.024218057 0.004662668 -0.020186412 0.009445980 -0.004386483 0.081936952 -0.055777862 0.020994149 -0.086625070 -0.046082281 -0.017294820 0.029143892 0.024127456 0.095147996 0.052931283 0.012926883 -0.086686044 0.010739047 0.073888657 -0.002027341 -0.061467543 -0.049661988 -0.005131530 0.012815124 -0.006149756 -0.001861698 0.010647402 0.018489534 0.000486293 -0.011803897 -0.004121818 -0.004105997 0.008277369 -0.010699657 0.001614475 -0.009383238 0.001050993 -0.001144508 0.002922500 -0.005719379 -0.005084140 0.017375590 -0.003952758 0.002007953 -0.021725271 -0.001822668 -0.027836965 -0.000133726 -0.000821009 0.000513878 0.021112479 0.000358756 0.021158747 -0.000918909 0.002762881 0.003656637 0.027587225 -0.012467879 0.002905060 0.000794631 -0.000604499 -0.000759653 -0.004400018 0.002173173 -0.000655318 0.000124681 0.000478228 0.001887767 0.000107791 -0.000467136 -0.001111078 0.095147996 0.028825105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2337.24640394151 -2337.24648028524 -0.000076343731 -2337.24647829010 0.000001995139 -2337.24648100381 -0.000002713708 -2337.24648078832 0.000000215493 -2337.24648138112 -0.000000592802 -2337.24648138823 -0.000000007108 -2337.24648138850 -0.000000000276 -2337.24648138860 -0.000000000097 -2337.24648138860 -0.000000000003 -2337.24648138860 0.000000000006 -2337.24648139 11 2.320487468872e+03 -9.897874850845e+03 3.046390415375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=612046693. IVT= 229267 IEndB= 229267 NGot= 939524096 MDV= 336677144 LenX= 336677144 LenY= 336607534 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= 34716 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 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 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 -100.753410 -100.746710 -100.746196 -18.872522 -18.826115 -18.823774 -18.823335 -18.821716 -14.237500 -14.236895 -10.054429 -10.036133 -10.032911 -10.024283 -10.023858 -10.023159 -10.019005 -10.017957 -9.985214 -9.980503 -9.979307 -9.977808 -9.232150 -9.225543 -9.225036 -7.058403 -7.051890 -7.051389 -7.044002 -7.043457 -7.037429 -7.036923 -7.036707 -7.036189 -1.135951 -1.134133 -1.060537 -0.980573 -0.978108 -0.884675 -0.874533 -0.846085 -0.821065 -0.816436 -0.798053 -0.784733 -0.761473 -0.737771 -0.711865 -0.685129 -0.671802 -0.632838 -0.620864 -0.599241 -0.562574 -0.548340 -0.525196 -0.517592 -0.512875 -0.494521 -0.490461 -0.489342 -0.486401 -0.463787 -0.459623 -0.458477 -0.453904 -0.441847 -0.432462 -0.427430 -0.426638 -0.408722 -0.403182 -0.396311 -0.382303 -0.368413 -0.361427 -0.336445 -0.328646 -0.319649 -0.314281 -0.310367 -0.304309 -0.298943 -0.288426 -0.286980 -0.282571 -0.280262 -0.276352 -0.273621 -0.271772 -0.259041 -0.254527 -0.253676 -0.161953 -0.158201 -0.105820 -0.102484 -0.097526 -0.090376 -0.086685 -0.080736 -0.057104 -0.023100 0.004617 0.025917 0.026571 0.031574 0.032395 0.040348 0.044322 0.063550 0.092900 0.102425 0.112186 0.123217 0.128172 0.130126 0.135425 0.146253 0.154300 0.168640 0.171630 0.186790 0.198248 0.200399 0.213971 0.225246 0.238308 0.239353 0.257754 0.265351 0.272591 0.289204 0.296705 0.299971 0.303867 0.306556 0.310644 0.313174 0.316320 0.319689 0.326396 0.327608 0.334462 0.334947 0.343545 0.349796 0.353188 0.359858 0.367968 0.375738 0.382602 0.391331 0.399110 0.417873 0.427256 0.433031 0.440720 0.459736 0.464403 0.471766 0.477550 0.486923 0.494924 0.503795 0.512567 0.515559 0.522401 0.530827 0.540384 0.546835 0.551247 0.560019 0.580478 0.587864 0.603373 0.617205 0.625300 0.627087 0.629422 0.637250 0.659676 0.664441 0.676813 0.683894 0.686955 0.693451 0.715477 0.717077 0.728750 0.735954 0.742693 0.767970 0.774281 0.782390 0.825205 0.827919 0.837989 0.855469 0.863858 0.882932 0.898245 0.915286 0.921804 0.932316 0.956586 0.975720 0.984600 1.001024 1.027054 1.033832 1.074106 1.099764 1.126455 1.154588 1.209874 1.233132 1.256315 1.307949 1.342911 1.349979 1.370863 1.530691 1.546436 1.698287 1.701634 1.772216 5.816492 5.819294 5.845068 5.854137 5.855112 5.865742 5.878604 5.884914 5.920873 7.967255 8.695859 8.834022 8.875609 22.173214 22.219884 22.439933 22.472499 22.517030 22.542808 22.582950 22.600401 22.611254 22.643765 22.713422 22.719558 31.300113 31.322297 41.426893 41.430881 41.510660 41.521525 41.527426 217.587161 217.743238 217.793038 137.016829 137.016852 137.016844 29.114616 29.116476 29.116515 29.116708 29.116726 22.046927 22.047037 15.955985 15.955729 15.956899 15.955167 15.956141 15.955733 15.953958 15.953052 15.952674 15.952917 15.953976 15.953614 21.398574 21.398356 21.398348 20.478891 20.478574 20.478559 20.498157 20.498411 20.498024 20.498017 20.498465 20.498476 2.498052 2.494780 2.552344 2.816558 2.820024 1.796563 1.629961 2.450432 2.388092 1.701601 2.283914 1.918594 1.500320 2.057038 2.330282 2.134121 2.043837 1.755567 1.566410 1.882838 2.239131 1.904503 1.586428 2.481738 1.412111 2.067956 1.884197 1.762118 1.881646 2.327768 1.679312 1.441323 2.049834 2.027201 1.805571 1.358758 1.481489 1.937496 1.626390 1.663031 1.690105 1.609455 1.795254 1.996598 1.185769 2.326933 2.397564 2.110958 1.462694 2.556358 2.471159 2.291616 1.884619 1.793306 2.027783 1.762415 1.937988 2.166986 2.390501 2.344121 2.448788 2.578352 1.579646 1.783178 1.720694 1.659263 2.652971 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245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 1.21801 0.79549 1.39888 0.89592 1.34599 0.49678 0.14789 0.51252 0.02607 0.00887 0.01667 0.74385 1.22398 0.97518 1.00925 1.09652 0.92566 1.79786 1.80281 1.78633 0.22741 0.22723 0.22849 0.86408 0.92493 0.71575 0.84596 0.94719 0.62975 0.74385 1.22399 0.97501 1.00967 1.09683 0.92150 1.79809 1.80286 1.78613 0.22744 0.22734 0.22848 0.86681 0.92441 0.71371 0.84598 0.95325 0.62505 0.74385 1.22399 0.97498 1.00974 1.09667 0.92113 1.78604 1.79712 1.80393 0.22857 0.22789 0.22682 0.71146 0.85033 0.94303 0.62955 0.85079 0.94095 1.13228 0.85935 0.94350 0.91244 0.95805 1.18062 1.30951 0.14470 0.34576 0.44687 1.13278 0.85880 0.99364 0.93156 1.00450 1.26432 1.01115 0.27557 0.38986 0.32415 1.13280 0.85876 0.99665 0.92913 0.97976 1.27742 1.01869 0.25465 0.38622 0.32791 1.13279 0.85876 0.99503 0.93518 1.36574 0.90737 1.00427 0.43829 0.19930 0.33087 1.13278 0.85880 0.99388 0.93114 1.11485 1.11696 1.04828 0.30887 0.32381 0.35465 1.15965 0.83050 0.89306 0.64533 0.95653 0.99150 0.96421 0.13224 0.18000 0.23363 1.15965 0.83050 0.89268 0.64675 0.98893 0.95573 0.96782 0.16816 0.11007 0.27461 1.17445 0.81387 0.78086 0.29583 0.79064 0.93371 0.80576 -0.07156 0.06707 0.17321 1.17429 0.81388 0.75643 0.40189 0.93703 0.78375 0.87657 -0.18741 -0.06478 0.21522 1.17429 0.81403 0.75192 0.51030 0.93274 0.90442 0.80990 0.08144 -0.00132 0.23247 1.17437 0.81393 0.75766 0.60790 0.95699 0.92757 0.73460 0.16202 0.15554 0.19042 1.17432 0.81396 0.75921 0.37327 0.80150 0.91686 0.87194 -0.11709 -0.37701 0.19287 1.17437 0.81397 0.76728 0.29887 0.79351 0.81980 0.93906 0.04693 0.10922 -0.24400 1.17450 0.81390 0.73831 0.78055 0.93091 0.80310 0.79264 0.24030 -0.06361 0.25617 1.17442 0.81392 0.73961 0.70788 0.88125 0.87527 0.80141 0.11546 0.22695 -0.01711 1.17434 0.81405 0.75351 0.53339 0.87099 0.82660 0.93213 0.04764 0.18443 0.17759 1.17443 0.81397 0.74169 0.66413 0.87733 0.86683 0.80990 0.04987 0.16167 -0.09327 1.17435 0.81405 0.75291 0.51929 0.86819 0.82354 0.93160 0.02665 0.17490 0.08798 1.17444 0.81396 0.74130 0.68728 0.79541 0.82711 0.92859 0.03468 0.14927 -0.04595 0.50642 0.19621 0.49551 0.17004 0.50338 0.19566 0.50420 0.20408 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 Br Cl Cl Cl O O O O O N N C C C C C C C C C C C C H H H H 0.136915 0.027760 0.029574 0.033159 -0.233075 -0.186331 -0.161989 -0.167596 -0.184019 0.013339 0.005096 0.236145 0.293119 -0.210197 -0.480990 0.590179 0.480995 -0.466768 -0.319051 -0.314682 -0.066550 -0.173452 -0.106095 0.297379 0.334452 0.300954 0.291729 0.00000 -1.86852861e+00 1.19130647e+00 -2.37409593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7493 3.0280 -0.6034 5.6647 -184.9360 -176.8879 -156.5909 -3.8994 -6.7900 1.3633 -12.1311 -4.0830 16.2140 -3.8994 -6.7900 1.3633 43.8902 -63.9350 4.2083 32.8833 -78.4365 12.1399 57.1749 -50.2484 -10.6914 -13.7886 -11942.4524 -3225.0372 -1527.8440 143.3214 -670.4064 451.4064 96.0718 -518.0814 113.3188 -2439.9342 -2031.8175 -777.9447 44.7415 -249.9410 110.6558 0 -2337.2464814 4.184E-9 4.928E-5 -9.0191541,-3.0355756,12.0547296,-2.8991253,-5.0481635,1.013546 C01 [X(C12H4Br1Cl3N2O5)] -1.8685286 1.1913065 -0.2374096 @ 0.000004708 -0.000010140 0.000011816 -0.000001421 -0.000012222 0.000026601 -0.000005478 0.000005354 -0.000016819 -0.000011467 0.000004570 -0.000010053 -0.000016923 0.000041932 -0.000091509 -0.000059746 0.000031420 -0.000014863 -0.000039470 -0.000022091 -0.000033399 0.000052600 0.000206850 0.000089031 0.000050096 -0.000080152 -0.000043297 0.000120128 -0.000068728 0.000037906 -0.000165283 -0.000104984 0.000003702 -0.000016734 -0.000038030 0.000087507 0.000004478 0.000137447 -0.000034126 0.000021171 0.000000625 0.000011624 -0.000005560 -0.000046585 0.000009107 0.000008922 0.000025962 -0.000017680 0.000047828 -0.000006630 0.000060928 0.000001816 -0.000030613 -0.000036416 -0.000008184 0.000004165 -0.000026281 -0.000034025 0.000004427 0.000013095 0.000029421 -0.000036315 -0.000013337 0.000008633 -0.000017931 -0.000065997 -0.000000523 0.000003934 0.000039265 -0.000007448 0.000003337 -0.000003324 0.000012379 0.000007439 0.000013716 0.000017778 -0.000005041 0.000000135 -0.000007698 0.000002002 0.000002670 438.4017999999999 AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277154 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H4BrCl3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 438.4017999999999 0 1 AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12982.inp" -scrdir="/scratch/" chk=000277154-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 000277154 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 79 35 35 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000058 0.099201 0.028426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.520411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2193.7504694840 263 599 263 94 94 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 27 27 27 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 0 438.4017999999999 AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679097 0.000000 7.836238 6.425298 0.000000 8.154852 5.531983 3.289799 0.000000 5.306280 3.095372 5.178892 6.030123 0.000000 6.922061 5.672338 9.119665 10.078439 4.118809 0.000000 6.962085 5.099426 7.142906 8.456237 2.682725 2.283737 0.000000 3.030944 6.847870 10.284618 10.686646 6.467828 6.113715 7.117841 0.000000 4.566028 7.483071 10.588779 11.506806 6.345007 4.829457 6.121476 2.282835 0.000000 6.250331 4.911921 7.835505 8.910143 2.901307 1.292485 1.285913 6.015124 4.986181 0.000000 3.371941 6.549235 9.808516 10.491256 5.708686 4.986180 6.020221 1.285627 1.291535 4.908913 0.000000 4.206441 3.423665 6.098092 6.912160 1.391622 3.650959 2.923996 5.095837 4.996137 2.555823 4.319143 0.000000 4.768248 4.306353 7.354923 8.289364 2.424013 2.365751 2.382598 4.777681 4.135330 1.483332 3.763693 1.425615 0.000000 2.858174 3.642181 6.123517 6.729831 2.458922 4.786911 4.309172 4.331247 4.778990 3.827905 3.833700 1.413430 2.443789 0.000000 4.277082 5.146398 8.415802 9.294345 3.707019 2.756790 3.582561 3.571408 2.748277 2.462179 2.454004 2.448891 1.402527 2.807589 0.000000 2.981184 5.284131 8.436377 9.154286 4.226919 4.151049 4.785458 2.383903 2.368163 3.772820 1.486112 2.835949 2.443700 2.439080 1.407751 0.000000 5.435710 2.800352 4.083293 4.614661 1.420376 5.512171 4.006812 7.150735 7.381420 4.316114 6.581856 2.437983 3.728821 2.869840 4.882414 5.110850 0.000000 1.937843 4.618772 7.369291 7.941157 3.744115 5.004294 5.084339 2.954091 3.652339 4.316411 2.569573 2.460396 2.834694 1.407646 2.448974 1.421794 4.274691 0.000000 5.646848 1.805321 4.620227 4.082169 2.475077 6.186936 4.982897 7.409669 7.957214 5.133643 7.028312 3.245310 4.496152 3.414412 5.530050 5.625025 1.414167 4.705005 0.000000 6.011614 4.112594 2.767112 4.116662 2.419999 6.453471 4.647168 8.016848 8.186349 5.184610 7.431100 3.409414 4.669687 3.697899 5.805562 5.981329 1.407638 5.066138 2.447500 0.000000 6.698213 4.624436 1.801202 2.809798 3.713455 7.800860 5.997082 8.999865 9.394320 6.548711 8.547328 4.673921 5.999395 4.736519 7.089158 7.130258 2.435402 6.065450 2.819272 1.408803 0.000000 6.373660 2.782357 4.121016 2.766619 3.752093 7.581838 6.261912 8.463148 9.194997 6.508976 8.199339 4.557094 5.865994 4.520216 6.865519 6.834308 2.444116 5.767974 1.406841 2.829758 2.449828 0.000000 6.860166 4.097550 2.810334 1.801611 4.229183 8.291777 6.690323 9.199109 9.847338 7.114147 8.888967 5.137537 6.501567 5.077807 7.545810 7.501161 2.813334 6.368208 2.435810 2.444623 1.413887 1.411103 0.000000 2.913475 3.527483 5.361239 5.794286 2.704641 5.757513 5.005370 5.037014 5.748169 4.718044 4.726243 2.169001 3.434301 1.092969 3.900523 3.428766 2.535895 2.163530 2.930242 3.181624 3.981608 3.786207 4.234522 0.000000 5.146961 5.993332 9.384842 10.328145 4.584135 2.431433 3.857183 3.830336 2.419590 2.644112 2.626809 3.438753 2.162750 3.901059 1.093473 2.167434 5.847265 3.438414 6.498659 6.765954 8.084904 7.862432 8.564583 4.993985 0.000000 6.230910 4.964030 2.904917 4.991702 2.622547 6.290062 4.344218 8.108372 8.029997 4.998691 7.406420 3.508797 4.593839 3.918728 5.718594 5.984310 2.164217 5.200121 3.432492 1.092880 2.182319 3.922354 3.441423 3.581847 6.612620 0.000000 6.837715 2.916248 4.985148 2.886746 4.642644 8.241125 7.092507 8.881801 9.783881 7.256590 8.733249 5.350155 6.603675 5.233472 7.528525 7.436840 3.436627 6.370129 2.173725 3.922544 3.439635 1.092816 2.174993 4.506176 8.507198 5.015084 0.000000 C12H4BrCl3N2O5 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 0 438.4017999999999 AuxInfo=1/0/N:14,22,20,15,18,23,21,19,16,13,17,12,1,4,3,2,11,10,8,9,6,7,5/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:27BrClClClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s6s7;s8s9;s5;s10s12;s12;s13;s11s15;s5;s1s14s16;s2s17;s17;s3s20;s19;s4s21s22;s14;s15;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2318545 0.0928001 0.0781908 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= 12403 NPrTT= 62253 LenC2= 9923 LenP2D= 30850. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 2.99D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 243 243 244 244 244 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2336.68041562776 -2336.87175659132 -0.191340963558 -2337.15971237450 -0.287955783176 -2336.99650495038 0.163207424112 -2337.12002150972 -0.123516559341 -2337.23681403006 -0.116792520338 -2337.24400009586 -0.007186065795 -2337.24591599744 -0.001915901586 -2337.24631660264 -0.000400605197 -2337.24638086998 -0.000064267337 -2337.24638565603 -0.000004786053 -2337.24638592457 -0.000000268541 -2337.24638606855 -0.000000143976 -2337.24638607898 -0.000000010436 -2337.24638608020 -0.000000001212 -2337.24638608033 -0.000000000136 -2337.24638608033 0.000000000002 -2337.24638608 17 2.320487645211e+03 -9.897875137631e+03 3.046390636856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=612047113. IVT= 229687 IEndB= 229687 NGot= 939524096 MDV= 336676724 LenX= 336676724 LenY= 336607114 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523559 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=611826086. 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.89D-14 1.19D-09 XBig12= 8.23D+02 8.52D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.89D-14 1.19D-09 XBig12= 1.29D+03 1.10D+01. 81 vectors produced by pass 2 Test12= 1.89D-14 1.19D-09 XBig12= 4.94D+00 2.67D-01. 81 vectors produced by pass 3 Test12= 1.89D-14 1.19D-09 XBig12= 1.46D-02 1.25D-02. 81 vectors produced by pass 4 Test12= 1.89D-14 1.19D-09 XBig12= 7.14D-06 2.47D-04. 35 vectors produced by pass 5 Test12= 1.89D-14 1.19D-09 XBig12= 1.20D-09 2.73D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.19D-09 XBig12= 3.23D-13 7.85D-08. 2 vectors produced by pass 7 Test12= 1.89D-14 1.19D-09 XBig12= 7.45D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 445 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.332 -20.626 222.632 -21.038 -9.085 151.767 602.113 -57.252 500.895 -68.688 -53.833 316.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2615.800S 2018-03-20T22:52:31.000+01:00 -100.75337 -100.74671 -100.74619 -18.87253 -18.82612 -18.82378 -18.82334 -18.82172 -14.23750 -14.23690 -10.05445 -10.03612 -10.03292 -10.02427 -10.02385 -10.02316 -10.01901 -10.01797 -9.98522 -9.98052 -9.97929 -9.97780 -9.23211 -9.22555 -9.22503 -7.05837 -7.05189 -7.05138 -7.04397 -7.04342 -7.03743 -7.03692 -7.03671 -7.03619 -1.13595 -1.13414 -1.06054 -0.98058 -0.97811 -0.88467 -0.87454 -0.84607 -0.82106 -0.81644 -0.79804 -0.78474 -0.76148 -0.73777 -0.71186 -0.68514 -0.67181 -0.63284 -0.62086 -0.59924 -0.56258 -0.54834 -0.52520 -0.51760 -0.51287 -0.49452 -0.49045 -0.48935 -0.48641 -0.46379 -0.45962 -0.45848 -0.45391 -0.44184 -0.43247 -0.42743 -0.42664 -0.40872 -0.40319 -0.39631 -0.38231 -0.36842 -0.36142 -0.33644 -0.32866 -0.31963 -0.31425 -0.31036 -0.30431 -0.29894 -0.28843 -0.28698 -0.28257 -0.28027 -0.27635 -0.27363 -0.27178 -0.25904 -0.25453 -0.25368 -0.16196 -0.15820 -0.10582 -0.10248 -0.09753 -0.09038 -0.08667 -0.08074 -0.05710 -0.02310 0.00461 0.02603 0.02660 0.03158 0.03242 0.04037 0.04442 0.06355 0.09289 0.10244 0.11219 0.12322 0.12817 0.13013 0.13542 0.14624 0.15429 0.16863 0.17161 0.18675 0.19824 0.20039 0.21397 0.22521 0.23831 0.23938 0.25774 0.26534 0.27260 0.28921 0.29671 0.30001 0.30383 0.30655 0.31063 0.31318 0.31632 0.31967 0.32639 0.32760 0.33448 0.33496 0.34354 0.34981 0.35318 0.35985 0.36796 0.37574 0.38256 0.39135 0.39910 0.41785 0.42724 0.43303 0.44074 0.45974 0.46438 0.47176 0.47755 0.48689 0.49495 0.50378 0.51255 0.51554 0.52239 0.53080 0.54038 0.54682 0.55127 0.56002 0.58045 0.58785 0.60340 0.61719 0.62530 0.62708 0.62943 0.63725 0.65966 0.66443 0.67682 0.68389 0.68696 0.69343 0.71548 0.71709 0.72873 0.73599 0.74270 0.76796 0.77424 0.78240 0.82520 0.82792 0.83800 0.85546 0.86383 0.88289 0.89822 0.91528 0.92177 0.93227 0.95658 0.97571 0.98458 1.00098 1.02703 1.03382 1.07409 1.09969 1.12641 1.15454 1.20985 1.23311 1.25632 1.30794 1.34292 1.34999 1.37083 1.53068 1.54643 1.69828 1.70163 1.77218 5.81651 5.81928 5.84511 5.85413 5.85512 5.86577 5.87864 5.88496 5.92088 7.96725 8.69585 8.83404 8.87559 22.17321 22.21989 22.43994 22.47249 22.51704 22.54279 22.58296 22.60039 22.61126 22.64375 22.71343 22.71955 31.30010 31.32229 41.42689 41.43088 41.51065 41.52152 41.52742 217.58716 217.74327 217.79304 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 Br Cl Cl Cl O O O O O N N C C C C C C C C C C C C H H H H 0.136940 0.027818 0.029620 0.033157 -0.232981 -0.186310 -0.161972 -0.167600 -0.184030 0.013297 0.005089 0.235777 0.293021 -0.209952 -0.481079 0.590340 0.481073 -0.466772 -0.319272 -0.314643 -0.066713 -0.173234 -0.106074 0.297363 0.334495 0.300949 0.291693 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 Cl Cl Cl O O O O O N N C C C C C C C C C C C C 0.136940 0.027818 0.029620 0.033157 -0.232981 -0.186310 -0.161972 -0.167600 -0.184030 0.013297 0.005089 0.235777 0.293021 0.087412 -0.146584 0.590340 0.481073 -0.466772 -0.319272 -0.013694 -0.066713 0.118459 -0.106074 0.00000 1.90456662e+00 -1.15280049e+00 9.46147202e-02 3.12332082e+02 -2.06261675e+01 2.22631716e+02 -2.10378489e+01 -9.08526859e+00 1.51766946e+02 -7.7146 -4.5286 -0.0014 0.0006 0.0009 4.0237 14.4400 15.7136 29.1531 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 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 14.4046 15.5539 29.1471 36.4754 41.4596 44.0674 66.4443 112.8311 127.8859 134.3441 160.1046 171.8507 178.2309 190.3766 201.6849 218.0882 240.0011 250.9103 296.5222 310.6549 319.6210 338.0089 367.0507 414.2847 416.4507 443.9536 457.0979 492.0522 513.6963 545.7714 581.8127 591.6749 596.9240 637.2967 651.1667 664.5108 675.8905 690.4111 723.0902 727.3643 732.7907 754.2811 787.2738 856.3182 868.4349 880.3970 881.5955 924.1058 943.6854 1034.2544 1078.0820 1105.0449 1120.9152 1186.3918 1196.4125 1210.3244 1226.6569 1233.1423 1250.1745 1324.3638 1333.8633 1358.3063 1378.2448 1397.4153 1399.6041 1435.0783 1450.1082 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