Gaussian 09 GINC-KIMIK2025 CBGUSER 000240811 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.51219999999984 0 1 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1192.inp" -scrdir="/scratch/" chk=000240811.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 000240811 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 79 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 14 14 16 16 17 17 18 13 12 9 10 21 9 15 12 15 15 29 30 8 9 12 11 19 20 13 14 22 23 24 16 17 25 18 26 18 27 28 1.9014 1.7255 1.3949 1.4266 1.0312 1.3721 1.3837 1.3566 1.3873 1.3846 1.011 1.0095 1.4985 1.4375 1.3982 1.5284 1.1119 1.1111 1.4115 1.4043 1.0963 1.095 1.0984 1.391 1.3968 1.093 1.3995 1.091 1.3992 1.091 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 10 9 12 15 15 29 8 8 9 7 7 7 11 11 19 3 3 4 3 3 13 8 8 8 22 22 23 2 2 5 1 1 10 10 10 17 4 4 5 13 13 18 14 14 18 16 16 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 21 21 15 15 29 30 30 9 12 12 11 19 20 19 20 20 4 7 7 13 14 14 22 23 24 23 24 24 5 7 7 10 16 16 17 25 25 5 6 6 18 26 26 18 27 27 17 28 28 125.9445 116.3608 117.6801 116.9389 115.7059 118.4339 118.7256 117.1463 122.2977 122.1353 115.5294 111.5521 110.4019 110.6355 109.8456 110.1225 104.0295 118.7033 119.3265 121.9598 116.3068 124.4771 119.1803 111.9375 111.4637 110.8844 107.936 106.9287 107.4624 115.1906 119.9234 124.883 116.8212 121.7423 121.4323 119.2751 120.2867 120.4342 124.8681 117.5528 117.5443 118.9458 120.6145 120.4386 121.0134 119.2785 119.7078 120.1498 119.7524 120.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 21 21 9 9 21 21 15 15 9 9 15 15 12 12 29 29 30 30 9 9 9 12 12 12 8 8 12 12 8 8 9 9 7 7 7 19 19 19 20 20 20 3 3 14 14 3 3 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 9 9 15 15 12 12 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 4 7 13 14 13 14 3 7 5 6 2 7 4 6 4 5 4 5 11 19 20 11 19 20 3 4 3 4 2 5 2 5 22 23 24 22 23 24 22 23 24 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -0.5404 -179.3881 178.0339 -0.8138 146.5707 -35.6316 -31.9868 145.811 -177.9423 0.8736 2.3046 -175.4916 179.642 0.2656 -2.8789 174.9175 -168.3037 13.7356 -15.6271 166.4121 89.5181 -148.0474 -33.4372 -88.1498 34.2847 148.8949 -2.1137 179.0776 175.6979 -3.1108 1.0071 -179.644 -176.8083 2.5405 -57.6138 -178.6172 61.7043 179.6329 58.6295 -61.049 65.6338 -55.3696 -175.0481 -3.3864 177.3475 178.6929 -0.5733 -177.5873 3.1359 0.1515 -179.1252 -178.7378 0.8924 0.4921 -179.8777 0.339 -179.8414 179.6146 -0.5658 0.006 179.7992 -179.6249 0.1683 -0.4231 179.7844 179.7581 -0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 45849 LenC2= 8241 LenP2D= 26827. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 7.34D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00465 0.00865 0.01349 0.01390 0.01558 0.01775 0.01785 0.01871 0.01882 0.01895 0.01951 0.02018 0.02064 0.02093 0.02096 0.02115 0.02121 0.02132 0.02154 0.02160 0.02246 0.03367 0.04052 0.05326 0.05452 0.05644 0.09560 0.13019 0.14108 0.15809 0.15978 0.16000 0.16000 0.16001 0.16005 0.16015 0.16052 0.16081 0.17687 0.19910 0.21734 0.22030 0.22587 0.23546 0.24180 0.24913 0.24993 0.24998 0.25014 0.25265 0.25839 0.27176 0.28632 0.29602 0.32405 0.32504 0.32737 0.33892 0.34151 0.34390 0.34455 0.34706 0.34776 0.35020 0.38511 0.39557 0.41626 0.42675 0.43525 0.43969 0.44653 0.45420 0.45716 0.45902 0.46190 0.46543 0.47259 0.47916 0.48311 0.48759 0.50128 0.52523 0.68193 RFO step: Lambda=-3.53002887D-07. 1 2 3 0.00167037 0.00000130 0.00000000 0.00000584 0.00000578 0.00000578 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.74232 3.47673 2.63248 2.66592 1.93528 2.57988 2.58473 2.53522 2.59237 2.59620 1.92057 1.91926 2.86650 2.73786 2.66060 2.93747 2.08537 2.09728 2.69995 2.69273 2.08901 2.08823 2.08600 2.65367 2.66189 2.06052 2.67210 2.06670 2.66898 2.07012 2.06807 2.29404 2.00427 1.98484 2.04032 2.01362 2.07453 2.08913 2.11952 2.14249 2.16669 1.97345 1.97534 1.89585 1.93061 1.89571 1.92004 1.84090 2.08580 2.05536 2.14203 2.07281 2.16949 2.04088 1.95670 1.92946 1.92319 1.88422 1.88110 1.88698 2.00271 2.07394 2.20653 2.09046 2.05411 2.13862 2.10754 2.04525 2.13040 2.19031 2.05377 2.03910 2.08466 2.09263 2.10590 2.11442 2.07571 2.09305 2.08025 2.08956 2.11338 -0.01881 3.12381 3.13091 -0.00966 3.13437 -0.00720 -0.01528 3.12634 -3.13226 0.00826 0.00394 -3.13956 3.13438 -0.00167 -0.00729 3.13618 -3.14158 -0.00172 0.00058 3.14043 1.43837 -2.73798 -0.72533 -1.66499 0.44185 2.45450 0.01800 -3.12253 3.12521 -0.01533 -0.01710 3.11874 -3.12374 0.01210 -1.03130 -3.13463 1.06375 -3.13822 1.04164 -1.04316 1.13817 -0.96516 -3.04996 -0.00283 3.13942 3.13874 -0.00219 -3.13994 0.00277 0.00168 -3.13880 -3.13966 0.00111 0.00129 -3.14112 -0.00032 3.14129 3.14011 -0.00147 0.00018 3.14142 -3.14059 0.00066 -0.00065 3.14129 3.14093 -0.00031 0.00005 0.00004 0.00002 -0.00002 0.00001 -0.00008 0.00005 -0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00005 0.00007 -0.00003 0.00000 -0.00020 0.00006 -0.00003 -0.00003 -0.00003 0.00003 -0.00006 0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00009 0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00008 -0.00009 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00008 -0.00001 -0.00006 0.00000 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00019 -0.00003 -0.00013 -0.00003 -0.00010 -0.00007 0.00000 -0.00014 0.00009 -0.00001 0.00001 0.00007 -0.00008 0.00007 0.00013 -0.00004 0.00002 -0.00035 -0.00002 0.00009 0.00008 0.00005 0.00010 0.00006 0.00002 0.00004 0.00004 0.00018 0.00001 0.00003 -0.00011 0.00014 -0.00015 0.00001 -0.00005 -0.00011 -0.00014 0.00024 0.00006 0.00008 -0.00014 0.00010 -0.00026 -0.00017 0.00002 0.00004 0.00028 -0.00005 -0.00002 0.00008 -0.00001 0.00002 -0.00003 -0.00003 -0.00025 -0.00006 0.00010 0.00014 0.00012 -0.00004 -0.00004 0.00008 -0.00017 0.00001 0.00015 0.00008 -0.00006 -0.00003 0.00002 -0.00003 0.00001 -0.00009 0.00000 0.00009 -0.00011 -0.00001 0.00012 0.00000 -0.00013 0.00014 0.00035 -0.00003 -0.00022 -0.00060 -0.00083 -0.00124 -0.00028 -0.00070 -0.00014 0.00026 -0.00044 -0.00023 -0.00006 0.00003 0.00030 0.00009 0.00038 0.00057 -0.00062 -0.00043 0.00040 0.00031 0.00040 0.00028 0.00020 0.00029 0.00030 -0.00009 0.00041 0.00002 0.00003 -0.00007 -0.00008 -0.00017 0.00007 0.00014 0.00019 0.00032 0.00039 0.00043 -0.00004 0.00002 0.00007 0.00049 -0.00033 0.00086 0.00004 0.00011 0.00044 -0.00028 0.00004 -0.00052 -0.00060 0.00029 0.00020 0.00020 0.00027 -0.00014 -0.00007 -0.00037 -0.00029 -0.00029 -0.00021 0.00014 0.00006 0.00007 -0.00001 0.00039 0.00003 0.00006 0.00004 0.00005 -0.00013 0.00013 -0.00002 -0.00007 0.00005 -0.00001 -0.00004 0.00004 0.00005 0.00004 0.00019 -0.00008 -0.00005 -0.00029 0.00018 -0.00017 -0.00012 -0.00013 0.00002 -0.00020 0.00004 -0.00013 -0.00009 -0.00002 -0.00006 -0.00002 -0.00010 0.00003 0.00007 -0.00006 0.00010 -0.00009 -0.00028 0.00037 -0.00025 0.00023 0.00001 -0.00010 0.00012 -0.00010 0.00000 -0.00010 0.00020 0.00016 -0.00023 0.00007 0.00019 -0.00003 -0.00016 -0.00008 -0.00009 0.00001 0.00005 0.00004 0.00008 -0.00021 0.00030 -0.00010 -0.00006 -0.00014 0.00020 0.00004 0.00006 -0.00010 -0.00001 -0.00009 0.00010 -0.00012 -0.00004 0.00015 0.00001 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-0.00006 0.00048 0.00011 -0.00026 0.00015 0.00019 0.00000 -0.00018 -0.00011 -0.00034 -0.00005 0.00015 0.00017 0.00020 -0.00025 0.00026 -0.00002 -0.00022 -0.00013 0.00035 0.00012 0.00000 -0.00012 0.00000 -0.00012 0.00012 -0.00021 -0.00003 0.00024 -0.00010 -0.00003 0.00013 0.00003 -0.00019 0.00016 0.00165 0.00181 0.00073 0.00089 0.00066 -0.00060 0.00157 0.00031 -0.00006 -0.00023 0.00014 -0.00061 -0.00087 0.00057 -0.00029 0.00045 0.00168 0.00099 -0.00104 -0.00172 -0.00125 -0.00131 -0.00096 -0.00105 -0.00112 -0.00077 0.00045 0.00061 0.00028 0.00044 0.00067 -0.00082 0.00085 -0.00064 0.00068 0.00080 0.00080 0.00084 0.00096 0.00096 0.00029 0.00041 0.00040 -0.00014 -0.00048 0.00102 0.00068 0.00036 0.00048 -0.00088 -0.00076 -0.00027 -0.00043 0.00006 -0.00010 0.00034 0.00020 0.00022 0.00007 -0.00063 -0.00035 -0.00047 -0.00019 0.00043 0.00015 0.00058 0.00029 3.74280 3.47695 2.63252 2.66584 1.93531 2.57965 2.58479 2.53520 2.59217 2.59634 1.92055 1.91923 2.86661 2.73783 2.66071 2.93778 2.08525 2.09725 2.69931 2.69289 2.08892 2.08819 2.08592 2.65378 2.66175 2.06058 2.67202 2.06665 2.66914 2.07007 2.06808 2.29387 2.00449 1.98481 2.04027 2.01367 2.07434 2.08871 2.12014 2.14230 2.16700 1.97333 1.97534 1.89571 1.93035 1.89573 1.91997 1.84138 2.08591 2.05510 2.14218 2.07299 2.16949 2.04070 1.95659 1.92912 1.92314 1.88437 1.88128 1.88718 2.00245 2.07420 2.20651 2.09024 2.05398 2.13897 2.10766 2.04525 2.13028 2.19031 2.05365 2.03922 2.08445 2.09260 2.10614 2.11432 2.07568 2.09319 2.08028 2.08937 2.11354 -0.01716 3.12562 3.13164 -0.00877 3.13503 -0.00780 -0.01371 3.12665 -3.13232 0.00803 0.00408 -3.14017 3.13351 -0.00110 -0.00759 3.13664 -3.13990 -0.00073 -0.00046 3.13871 1.43712 -2.73929 -0.72629 -1.66604 0.44073 2.45373 0.01845 -3.12192 3.12549 -0.01488 -0.01643 3.11792 -3.12289 0.01146 -1.03062 -3.13383 1.06455 -3.13738 1.04260 -1.04220 1.13846 -0.96475 -3.04955 -0.00297 3.13894 3.13977 -0.00151 -3.13958 0.00325 0.00080 -3.13956 -3.13993 0.00068 0.00135 -3.14122 0.00003 3.14148 3.14032 -0.00140 -0.00045 3.14108 -3.14106 0.00047 -0.00022 3.14144 3.14151 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000033 0.008592 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.834571e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 14 14 16 16 17 17 18 13 12 9 10 21 9 15 12 15 15 29 30 8 9 12 11 19 20 13 14 22 23 24 16 17 25 18 26 18 27 28 1.9804 1.8398 1.393 1.4107 1.0241 1.3652 1.3678 1.3416 1.3718 1.3738 1.0163 1.0156 1.5169 1.4488 1.4079 1.5544 1.1035 1.1098 1.4288 1.4249 1.1055 1.105 1.1039 1.4043 1.4086 1.0904 1.414 1.0937 1.4124 1.0955 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 10 9 12 15 15 29 8 8 9 7 7 7 11 11 19 3 3 4 3 3 13 8 8 8 22 22 23 2 2 5 1 1 10 10 10 17 4 4 5 13 13 18 14 14 18 16 16 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 21 21 15 15 29 30 30 9 12 12 11 19 20 19 20 20 4 7 7 13 14 14 22 23 24 23 24 24 5 7 7 10 16 16 17 25 25 5 6 6 18 26 26 18 27 27 17 28 28 131.439 114.8365 113.7231 116.9019 115.372 118.8621 119.6981 121.4398 122.7557 124.142 113.0706 113.1787 108.6239 110.616 108.6161 110.0101 105.4756 119.5076 117.7632 122.7292 118.7632 124.3029 116.9339 112.1109 110.5499 110.1906 107.9579 107.7793 108.1158 114.7467 118.828 126.4246 119.7745 117.6916 122.5338 120.7532 117.1839 122.0629 125.4957 117.6725 116.8317 119.442 119.8988 120.6592 121.1475 118.9294 119.9231 119.1895 119.723 121.0875 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 21 21 9 9 21 21 15 15 9 9 15 15 12 12 29 29 30 30 9 9 9 12 12 12 8 8 12 12 8 8 9 9 7 7 7 19 19 19 20 20 20 3 3 14 14 3 3 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 10 10 10 10 9 9 15 15 12 12 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 4 7 13 14 13 14 3 7 5 6 2 7 4 6 4 5 4 5 11 19 20 11 19 20 3 4 3 4 2 5 2 5 22 23 24 22 23 24 22 23 24 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -1.0777 178.9809 179.388 -0.5534 179.5862 -0.4125 -0.8755 179.1258 -179.465 0.4734 0.2255 -179.8834 179.5866 -0.0955 -0.4179 179.6901 -179.9993 -0.0986 0.033 179.9337 82.4126 -156.8745 -41.5582 -95.3968 25.316 140.6323 1.0316 -178.9078 179.0611 -0.8783 -0.9796 178.6908 -178.9773 0.6931 -59.0894 -179.6011 60.9486 -179.8067 59.6816 -59.7687 65.2122 -55.2994 -174.7497 -0.1621 179.8757 179.8367 -0.1256 -179.9051 0.1587 0.0962 -179.84 -179.8892 0.0638 0.0739 -179.9731 -0.0182 179.9825 179.9148 -0.0845 0.0101 179.9903 -179.9425 0.0377 -0.0373 179.9828 179.9621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.51219999999984 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.242090 0.000000 2.932899 5.150482 0.000000 5.040482 4.493125 2.380464 0.000000 6.756921 2.609733 4.193949 2.456487 0.000000 7.319595 4.976563 4.747340 2.367349 2.370314 0.000000 4.797279 2.709172 2.444589 2.457011 2.442350 4.141843 0.000000 4.554531 3.064545 2.922102 3.833512 3.807950 5.639645 1.498478 0.000000 4.143532 4.009803 1.394858 1.372087 2.800156 3.605183 1.437459 2.571686 0.000000 2.833670 6.480814 1.426572 2.891665 5.161868 5.099842 3.797501 4.340234 2.513334 0.000000 4.244472 3.607545 3.534179 4.598052 4.558625 6.391831 2.502844 1.528432 3.386116 4.837459 0.000000 6.082626 1.725548 3.680602 2.768834 1.356629 3.582541 1.398213 2.535623 2.398686 4.910300 3.342851 0.000000 1.901441 7.466457 2.410833 4.173234 6.362446 6.358089 4.798455 5.044737 3.674663 1.411478 5.210317 6.000655 0.000000 4.155608 7.079481 2.505015 2.920030 5.347111 4.703856 4.520784 5.327597 3.119870 1.404267 6.019104 5.404865 2.428376 0.000000 6.266377 3.893022 3.627405 1.383734 1.387326 1.384606 2.759955 4.258352 2.348964 4.273977 5.030516 2.323323 5.534344 4.216280 0.000000 2.886775 8.790241 3.707366 5.159971 7.492141 7.142961 6.118512 6.426350 4.899609 2.444387 6.586042 7.265574 1.391029 2.821848 6.517115 0.000000 4.675543 8.460762 3.756409 4.198983 6.645138 5.710706 5.896888 6.646092 4.488246 2.416865 7.237185 6.776429 2.775509 1.396771 5.433294 2.425583 0.000000 4.182248 9.228152 4.227260 5.163832 7.609238 6.855906 6.579033 7.117734 5.223669 2.804523 7.485020 7.596172 2.403726 2.433671 6.468092 1.399489 1.399223 0.000000 5.598005 2.665734 3.922582 4.568014 4.045531 6.096423 2.154856 1.111898 3.428672 5.334657 2.174008 2.713833 6.094481 6.223257 4.753593 7.464611 7.567418 8.110743 0.000000 4.082425 4.074252 2.615978 4.082107 4.557285 6.115363 2.157196 1.111095 2.741258 3.926478 2.176952 3.395312 4.539916 4.952473 4.767959 5.884036 6.203491 6.600224 1.752095 0.000000 2.514645 5.181995 1.031209 3.291428 4.741839 5.633690 2.577945 2.474435 2.070357 2.113113 2.965248 3.956865 2.623263 3.348986 4.417024 3.986691 4.487761 4.745542 3.486647 1.932880 0.000000 3.347734 4.354603 3.087456 4.352119 4.772671 6.288352 2.766014 2.188632 3.194770 4.214393 1.096337 3.744272 4.404754 5.475705 4.980038 5.743107 6.592648 6.712005 3.101077 2.575037 2.565248 0.000000 4.496729 4.325596 4.278631 5.610017 5.580498 7.458186 3.459568 2.181694 4.334975 5.523452 1.094956 4.308790 5.722998 6.774719 6.087193 7.068766 7.939787 8.072678 2.518505 2.502160 3.515222 1.772074 0.000000 5.106045 3.085274 4.271410 4.846730 4.321038 6.310894 2.782591 2.177060 3.828192 5.573560 1.098415 3.164492 6.017874 6.671860 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9.283723 4.318464 2.492445 2.485833 0.000000 8.173300 5.012958 5.633286 3.272892 2.542951 1.011003 4.713394 6.189610 4.408472 6.069687 6.886223 3.886027 7.306594 5.712770 2.066959 8.110340 6.701933 7.837212 6.534577 6.781963 6.468986 6.860452 7.955360 6.658350 4.902619 9.101673 6.770925 8.668524 0.000000 7.249066 5.878382 4.837540 2.548786 3.274212 1.009493 4.723106 6.205218 3.909646 4.902706 6.903488 4.384319 6.098487 4.313476 2.068761 6.712166 5.132490 6.285700 6.778665 6.573015 5.806368 6.657454 7.969656 6.904239 3.548609 7.715630 5.130505 7.049964 1.724103 0.000000 0.4634217 0.1891258 0.1394598 -10.01186 -9.99678 -9.99110 -9.96759 -9.96327 -9.92287 -9.92271 -9.91509 -9.91422 -9.91358 -9.91356 -9.88773 -9.18960 -7.01481 -7.00193 -7.00060 -0.92793 -0.89211 -0.84854 -0.82547 -0.80146 -0.77769 -0.76836 -0.74024 -0.69516 -0.68050 -0.66593 -0.61043 -0.59626 -0.56294 -0.55773 -0.55160 -0.51738 -0.50963 -0.48130 -0.46234 -0.43978 -0.43798 -0.42852 -0.41624 -0.40425 -0.40208 -0.39506 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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 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21243 0.79371 1.35369 1.00750 1.31906 0.51177 0.22048 0.51181 0.02342 0.01173 0.02031 0.74382 1.22403 0.97466 1.00923 1.09373 0.90400 1.78792 1.79915 1.80171 0.22788 0.22701 0.22744 0.74171 0.88371 0.90970 0.62432 0.84518 0.94765 1.15907 0.83117 0.81335 0.76668 0.94959 1.00545 1.17660 0.13370 0.19018 0.47428 1.15963 0.83044 0.87297 0.74348 1.06208 0.96978 0.92651 0.19965 0.06212 0.30840 1.15969 0.83041 0.87901 0.72688 1.06759 0.95037 0.92822 0.19321 -0.01255 0.29531 1.15910 0.83129 0.82725 0.73040 1.00584 0.96707 1.17557 0.15891 0.20458 0.50804 1.17422 0.81401 0.74237 0.32433 0.88138 0.90207 0.85546 -0.14801 -0.10663 0.19681 1.17422 0.81421 0.71746 0.68783 0.93681 0.85958 0.89310 0.22077 0.08255 0.13211 1.17440 0.81401 0.77109 0.30368 0.87804 0.87827 0.79036 0.06743 0.00553 0.17405 1.17434 0.81405 0.76436 0.27354 0.82547 0.92391 0.83810 -0.11495 -0.23176 0.09887 1.17422 0.81434 0.72634 0.67627 0.93419 0.90404 0.88340 0.23471 0.18247 0.14868 1.17435 0.81396 0.75344 0.64894 0.85977 0.88577 0.83171 0.07827 0.06668 0.24592 1.17440 0.81388 0.73718 0.75160 0.95292 0.77650 0.84991 0.18372 -0.00175 0.25268 1.17435 0.81403 0.75716 0.51525 0.94654 0.90074 0.78356 0.08147 0.11142 0.22783 1.17446 0.81433 0.78305 0.25225 0.86893 0.85507 0.79105 0.30047 0.01560 0.18591 1.17436 0.81407 0.75589 0.50254 0.91608 0.91724 0.79911 0.06504 0.03692 0.20654 1.17438 0.81411 0.75531 0.51947 0.91248 0.92790 0.78232 -0.03217 0.15497 0.21896 1.17437 0.81415 0.75487 0.51890 0.93887 0.89642 0.78972 0.14170 0.01179 0.20919 0.50671 0.25138 0.51577 0.29013 0.48380 0.20049 0.51436 0.25672 0.51501 0.25932 0.51158 0.24798 0.50801 0.20073 0.51401 0.23763 0.51738 0.24909 0.51758 0.24370 0.49334 0.18041 0.49496 0.18484 -2.7041 -0.8809 -0.1784 2.8496 -125.8038 -104.2684 -123.3718 3.7998 1.1889 -4.7473 -7.9891 13.5462 -5.5572 3.7998 1.1889 -4.7473 -156.5187 -160.1047 -2.2231 9.0303 -51.9165 7.0653 -1.6868 -38.2472 12.7564 -16.7713 -5815.1980 -2121.9838 -323.0125 65.6865 -27.4560 -71.4723 -135.2369 14.3873 -65.9617 -1301.7774 -1074.9830 -439.6842 -26.9634 62.1803 -14.0187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.51219999999984 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.557531 0.000000 3.128404 5.236958 0.000000 5.496611 4.581206 2.382818 0.000000 7.174732 2.692801 4.176815 2.435510 0.000000 7.839436 5.026341 4.728510 2.345992 2.338962 0.000000 4.979725 2.804488 2.433093 2.470161 2.454621 4.141189 0.000000 4.474404 3.166604 2.918848 3.862899 3.845709 5.657880 1.516884 0.000000 4.453582 4.106871 1.393048 1.365214 2.783851 3.578844 1.448814 2.603488 0.000000 2.961968 6.596007 1.410746 3.002046 5.224081 5.211614 3.805642 4.299098 2.555790 0.000000 4.457276 3.882778 3.472484 4.615449 4.682556 6.414654 2.563858 1.554440 3.398530 4.706647 0.000000 6.380838 1.839806 3.661956 2.742659 1.341581 3.540171 1.407928 2.584660 2.383275 4.934596 3.497577 0.000000 1.980353 7.635594 2.443628 4.415421 6.549716 6.639948 4.840016 4.951411 3.794302 1.428752 5.161667 6.105409 0.000000 4.276073 7.219117 2.507272 2.928847 5.359970 4.709345 4.568129 5.388730 3.138561 1.424930 5.856198 5.425308 2.432304 0.000000 6.737032 3.969593 3.611804 1.367781 1.371824 1.373848 2.767432 4.284127 2.329038 4.366103 5.085107 2.293240 5.772026 4.224001 0.000000 2.911771 8.981819 3.748973 5.417191 7.704513 7.471234 6.177960 6.354781 5.025618 2.484208 6.521441 7.388312 1.404260 2.830721 6.783293 0.000000 4.773029 8.627702 3.780219 4.281211 6.715970 5.812943 5.961884 6.697715 4.541888 2.463191 7.081038 6.831999 2.793098 1.408612 5.517099 2.437661 0.000000 4.245916 9.429744 4.277054 5.366489 7.781023 7.118076 6.659805 7.122432 5.334093 2.867815 7.380350 7.707817 2.433814 2.457039 6.679364 1.414017 1.412364 0.000000 5.394281 2.637453 3.941275 4.591745 4.036792 6.102272 2.141931 1.103530 3.458491 5.325865 2.174683 2.705784 5.979325 6.371496 4.757311 7.379895 7.698759 8.150143 0.000000 3.705611 4.108052 2.684056 4.141929 4.567487 6.148157 2.172139 1.109833 2.813167 3.926947 2.197424 3.403947 4.364065 5.142840 4.797023 5.749726 6.357568 6.627065 1.761560 0.000000 2.489524 5.226240 1.024108 3.272906 4.694581 5.590507 2.522878 2.422392 2.046420 2.049756 2.864397 3.908391 2.529992 3.371409 4.374806 3.932654 4.512758 4.749784 3.463873 1.968693 0.000000 3.819218 4.679214 2.991293 4.375053 4.934715 6.325680 2.849311 2.220788 3.206480 4.029986 1.105455 3.929469 4.398161 5.177772 5.058259 5.696365 6.313792 6.547732 3.111288 2.600916 2.431065 0.000000 4.526038 4.556490 4.248179 5.641246 5.693340 7.488145 3.514153 2.200758 4.365252 5.399646 1.105046 4.445119 5.614963 6.658247 6.143967 6.944720 7.810722 7.949515 2.517356 2.514312 3.455382 1.787855 0.000000 5.484918 3.439016 4.182554 4.836883 4.466104 6.315180 2.833410 2.195280 3.811322 5.434429 1.103862 3.348550 6.031969 6.438488 5.050585 7.369556 7.703209 8.123102 2.511892 3.110107 3.761527 1.784871 1.788355 0.000000 5.115663 6.710981 2.725138 2.179148 4.583114 3.663881 4.270537 5.351505 2.833658 2.153830 5.921925 4.875009 3.411803 1.090383 3.337534 3.920833 2.191760 3.454895 6.258936 5.281066 3.724774 5.350820 6.836034 6.358129 0.000000 2.980595 9.787020 4.611144 6.449572 8.681185 8.547681 6.999831 6.991174 5.950085 3.467023 7.057454 8.273057 2.167740 3.924280 7.817312 1.093653 3.435648 2.184645 7.993756 6.303469 4.607550 6.225247 7.335213 7.959988 5.014264 0.000000 5.868488 9.212712 4.665088 4.695512 7.078032 5.821876 6.667848 7.550395 5.220760 3.446817 7.970718 7.382393 3.888526 2.162660 5.784435 3.432720 1.095462 2.176787 8.523434 7.279423 5.482277 7.218276 8.760698 8.514631 2.517590 4.346630 0.000000 5.085920 10.516539 5.371197 6.380264 8.808974 8.001055 7.751926 8.207380 6.415797 3.962182 8.433466 8.782990 3.424783 3.451664 7.663625 2.175222 2.188291 1.094375 9.234398 7.688487 5.821700 7.573510 8.971906 9.177258 4.367841 2.514321 2.523928 0.000000 8.752635 5.030801 5.626418 3.265603 2.505997 1.016320 4.709661 6.204264 4.390364 6.197521 6.963001 3.836503 7.625853 5.725653 2.065995 8.482871 6.816841 8.131134 6.507781 6.788370 6.432634 6.980177 8.029089 6.738406 4.677833 9.556739 6.783064 9.004156 0.000000 7.837476 5.956562 4.823407 2.533707 3.266166 1.015626 4.734139 6.232038 3.889763 5.025790 6.950120 4.361108 6.428159 4.266554 2.074011 7.092177 5.201131 6.567266 6.789872 6.607202 5.775607 6.722346 8.022783 6.940719 3.178157 8.184028 5.060926 7.370941 1.772343 0.000000 0.4528453 0.1782502 0.1298089 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= 204 204 204 204 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 45849 LenC2= 8216 LenP2D= 26650. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 6.71D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 204 204 204 204 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1155.60582938977 -1155.65314799640 -0.047318606630 -1155.90694259543 -0.253794599030 -1155.90291482853 0.004027766903 -1155.94431722198 -0.041402393452 -1155.94634139628 -0.002024174304 -1155.94649841031 -0.000157014030 -1155.94653799092 -0.000039580603 -1155.94654088096 -0.000002890039 -1155.94654123832 -0.000000357360 -1155.94654126057 -0.000000022257 -1155.94654126804 -0.000000007465 -1155.94654126814 -0.000000000100 -1155.94654126818 -0.000000000047 -1155.94654126818 -0.000000000001 -1155.94654127 15 1.142887687842e+03 -5.384015362147e+03 1.746710143449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.06389281e+00 -3.46559782e-01 -7.01838835e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004689698 0.026923851 0.010128146 0.039093553 0.021005852 -0.001201291 0.006308120 -0.011764025 -0.005583405 0.008831043 -0.003160291 0.000990145 -0.009705668 -0.010036531 0.001024544 0.000624855 0.009635781 0.004388082 -0.004134460 0.000918745 -0.005535652 -0.000540084 0.005661547 -0.013017524 0.003896022 -0.008437877 0.001543783 0.017382930 0.014605656 -0.000667771 0.001630003 0.006382778 0.006861849 -0.031617387 -0.033327636 0.005026870 0.000832901 -0.010449914 -0.004604488 0.006918925 -0.008377417 -0.004894136 -0.000401644 0.014362622 -0.005828546 -0.010040257 0.006773912 0.003494456 -0.001697142 -0.009855813 -0.002463607 -0.009707516 -0.004518048 0.000647429 -0.002459313 -0.001774500 0.003740952 0.000196542 0.000103310 0.000484119 -0.001872033 -0.008716629 0.004621401 -0.005332818 -0.001335446 0.002464523 -0.000464922 0.006717367 -0.001921451 0.003559452 -0.000855320 0.001567117 -0.000166708 0.003218714 0.001331877 -0.001189287 0.001636959 0.000874821 -0.000468126 -0.002654341 -0.001079478 -0.004085887 -0.000934608 0.000609028 0.008398745 -0.000148877 -0.001254216 -0.009100139 -0.001599821 -0.001747578 0.039093553 0.009328273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.96336612313 -1155.96346533321 -0.000099210081 -1155.96346464108 0.000000692128 -1155.96346591805 -0.000001276975 -1155.96346602292 -0.000000104868 -1155.96346603619 -0.000000013272 -1155.96346603633 -0.000000000140 -1155.96346603646 -0.000000000126 -1155.96346603647 -0.000000000010 -1155.96346604 9 1.142437423815e+03 -5.350304340061e+03 1.729999220099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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= 22791 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700450 -14.053649 -14.025203 -14.006399 -14.005690 -10.018630 -10.004954 -10.000414 -9.976712 -9.971469 -9.932641 -9.927073 -9.918113 -9.917693 -9.917233 -9.911672 -9.894315 -9.179472 -7.005016 -6.991963 -6.991010 -0.941158 -0.900869 -0.845988 -0.828301 -0.797460 -0.767693 -0.759841 -0.736181 -0.695099 -0.679983 -0.668489 -0.617494 -0.603033 -0.566925 -0.560796 -0.554811 -0.519865 -0.511592 -0.482363 -0.463906 -0.446528 -0.441150 -0.424025 -0.414186 -0.410885 -0.400621 -0.392263 -0.385271 -0.378319 -0.374733 -0.355923 -0.340491 -0.333629 -0.329392 -0.319270 -0.317381 -0.312379 -0.287588 -0.275587 -0.269399 -0.267651 -0.264830 -0.253604 -0.231312 -0.214452 -0.212867 -0.191937 -0.070417 -0.063482 -0.053183 -0.046142 -0.022572 -0.017753 0.029986 0.040206 0.042767 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16.570175 16.522199 3.689335 34.807467 57.405682 57.407818 57.398813 57.403534 57.403948 57.405107 57.404548 57.389598 57.384720 57.390804 57.391579 57.380477 80.071984 80.070353 80.072094 80.070324 561.976941 1.142437423815D+03 PT2488.100S 2018-01-22T05:20:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.014098 0.027155 -0.500056 -0.135075 -0.018137 -0.568054 0.363996 -0.518645 0.143148 0.634064 -0.678673 -0.358821 -0.491056 -0.312363 -0.041122 -0.187798 -0.227742 -0.249987 0.241913 0.194106 0.315705 0.228928 0.225666 0.240438 0.291252 0.248361 0.233538 0.238719 0.326247 0.320195 0.00000 -10.01863 -10.00495 -10.00041 -9.97671 -9.97147 -9.93264 -9.92707 -9.91811 -9.91769 -9.91723 -9.91167 -9.89431 -9.17947 -7.00502 -6.99196 -6.99101 -0.94116 -0.90087 -0.84599 -0.82830 -0.79746 -0.76769 -0.75984 -0.73618 -0.69510 -0.67998 -0.66849 -0.61749 -0.60303 -0.56692 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0.27073 0.02585 0.03587 -0.06977 0.07302 0.11836 0.07650 -0.19628 0.04142 -0.08065 -0.14628 0.00195 -0.05277 -0.02917 -0.03779 -0.27139 0.02121 0.06159 0.03564 0.08804 0.18192 0.15834 -0.05235 0.12143 -0.36671 0.12058 -0.05986 0.56571 0.10357 -0.01523 0.04711 -1.69142 1.28009 -0.03871 -0.84417 0.73599 0.32842 1.15247 -0.16615 -0.03282 0.43499 -1.11266 -0.19660 -0.17740 0.44682 0.19145 -0.00784 0.33118 0.01548 -0.02977 0.10247 -0.10319 0.08478 0.05754 -0.23141 -0.53178 0.31885 -0.05496 -0.50735 -0.53475 -0.28759 0.02676 0.35060 0.38121 0.04871 0.00103 0.03856 0.04867 0.07157 -0.00787 -0.01589 -0.02402 0.04492 0.01107 -0.00092 0.00042 0.00468 -0.00779 -0.00060 -0.00754 0.01867 -0.01220 -0.01171 -0.00498 -0.02249 0.01589 -0.00135 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21445 0.78940 1.35376 0.95497 1.35569 0.52591 0.20055 0.55716 0.02415 0.00887 0.02280 0.74384 1.22400 0.97494 1.00968 1.09235 0.91433 1.78713 1.79849 1.80167 0.22859 0.22757 0.22787 0.72350 0.86918 0.90424 0.67503 0.87164 0.97013 1.15905 0.83117 0.81552 0.76053 0.95725 1.01269 1.17123 0.10369 0.17117 0.46499 1.15959 0.83046 0.87115 0.73639 1.06100 0.97918 0.93648 0.19133 0.05638 0.32398 1.15963 0.83044 0.87805 0.71557 1.07715 0.96070 0.92849 0.19025 -0.03755 0.29779 1.15905 0.83136 0.82223 0.72364 1.00368 0.95686 1.19758 0.17895 0.18678 0.52626 1.17426 0.81404 0.74266 0.35289 0.87129 0.90031 0.84845 -0.17456 -0.12309 0.23175 1.17424 0.81420 0.71754 0.69860 0.94569 0.84601 0.88732 0.21281 0.09553 0.12292 1.17439 0.81402 0.77062 0.30730 0.87190 0.88415 0.79415 0.06977 -0.02115 0.18493 1.17436 0.81407 0.76418 0.29341 0.82719 0.93010 0.82144 -0.11360 -0.27153 0.17707 1.17426 0.81437 0.72547 0.68615 0.92757 0.90427 0.86836 0.23117 0.19380 0.14203 1.17446 0.81397 0.74800 0.69474 0.82682 0.88019 0.81203 0.08003 0.06572 0.24026 1.17448 0.81389 0.73625 0.76948 0.94198 0.72651 0.86330 0.18249 -0.01302 0.28983 1.17435 0.81404 0.75466 0.53858 0.95965 0.89759 0.76839 0.06021 0.10312 0.23632 1.17441 0.81430 0.78401 0.22411 0.87825 0.86591 0.79397 0.29407 0.01158 0.18103 1.17439 0.81409 0.75744 0.51186 0.91355 0.93038 0.77151 0.05782 0.03484 0.22119 1.17441 0.81412 0.75473 0.53556 0.91350 0.93925 0.75354 -0.03621 0.13077 0.24527 1.17440 0.81418 0.75410 0.52825 0.93952 0.89802 0.77274 0.13509 -0.00648 0.24599 0.50868 0.24587 0.51429 0.27949 0.48819 0.20788 0.51123 0.26927 0.51062 0.26415 0.50931 0.25229 0.50387 0.17584 0.51241 0.23942 0.51523 0.25693 0.51449 0.24892 0.48739 0.17432 0.48952 0.18352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.007714 -0.044182 -0.447271 -0.145942 -0.000517 -0.586396 0.362000 -0.514860 0.149916 0.583320 -0.667452 -0.336208 -0.485193 -0.306902 -0.021651 -0.187065 -0.224938 -0.255804 0.245446 0.206222 0.303933 0.219500 0.225231 0.238399 0.320291 0.248168 0.227841 0.236583 0.338282 0.326964 0.00000 -1.02955914e+00 -6.48061610e-01 1.35984358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6169 -1.6472 0.3456 3.1114 -128.1417 -101.8361 -126.8350 0.8537 0.9253 -2.7443 -9.2041 17.1015 -7.8974 0.8537 0.9253 -2.7443 -175.7915 -185.4240 66.7687 18.1827 -63.9212 27.6972 -1.6169 -36.0965 27.4049 -2.3978 -6165.8608 -2201.8913 -264.4905 104.8026 -10.1563 -9.9994 37.3593 -45.9174 92.0932 -1347.6868 -1144.8582 -499.4081 10.9429 -3.8117 31.6733 0 -1155.963466 7.401E-9 5.894E-5 -6.842998,12.7145409,-5.871543,0.6347372,0.6879529,-2.0403183 C01 [X(C12H12Br1Cl1N4)] -1.0295591 -0.6480616 0.1359844 @ 0.000022685 0.000046538 -0.000014681 0.000052849 -0.000017070 0.000025454 -0.000002524 0.000048624 -0.000085662 -0.000033322 0.000084737 -0.000004537 -0.000037660 0.000015604 0.000032790 0.000012872 -0.000123187 -0.000024885 -0.000019647 0.000027452 0.000036165 -0.000009584 0.000023333 -0.000103995 0.000004856 -0.000131221 0.000019798 -0.000072550 0.000223656 0.000131410 -0.000025346 0.000047829 0.000118270 -0.000031429 -0.000056889 -0.000066700 0.000139218 -0.000241649 0.000015170 -0.000089957 -0.000059444 -0.000044663 0.000105744 0.000043827 -0.000023141 -0.000101168 -0.000014476 -0.000030648 0.000076178 -0.000019107 -0.000003569 0.000020800 0.000049745 0.000007737 -0.000011454 -0.000021960 0.000037745 -0.000015271 -0.000021545 0.000012047 -0.000008868 0.000006828 -0.000010263 0.000027636 0.000004331 -0.000020683 -0.000003498 -0.000028011 -0.000015159 -0.000020384 0.000002773 -0.000020047 -0.000002217 -0.000011905 0.000003605 0.000025031 -0.000003273 -0.000005157 0.000008664 0.000011837 -0.000007197 -0.000002463 0.000010490 0.000003008 0.000007854 0.000043650 0.000018221 -0.000017046 0.000058482 0.000019569 315.51219999999984 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000240811 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12BrClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.51219999999984 0 1 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12507.inp" -scrdir="/scratch/" chk=000240811-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 000240811 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 79 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000068 0.092433 0.021284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.919773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.9042326457 213 487 213 68 68 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.51219999999984 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.557530 0.000000 3.128403 5.236957 0.000000 5.496610 4.581206 2.382818 0.000000 7.174732 2.692801 4.176814 2.435510 0.000000 7.839436 5.026341 4.728510 2.345993 2.338962 0.000000 4.979724 2.804488 2.433092 2.470161 2.454621 4.141189 0.000000 4.474403 3.166603 2.918848 3.862900 3.845709 5.657880 1.516884 0.000000 4.453582 4.106870 1.393048 1.365214 2.783850 3.578844 1.448814 2.603488 0.000000 2.961967 6.596007 1.410746 3.002047 5.224081 5.211615 3.805642 4.299098 2.555791 0.000000 4.457276 3.882778 3.472484 4.615449 4.682556 6.414654 2.563857 1.554441 3.398530 4.706647 0.000000 6.380837 1.839807 3.661955 2.742659 1.341580 3.540171 1.407929 2.584660 2.383274 4.934596 3.497577 0.000000 1.980352 7.635593 2.443628 4.415421 6.549716 6.639948 4.840015 4.951410 3.794302 1.428751 5.161666 6.105409 0.000000 4.276072 7.219117 2.507272 2.928847 5.359970 4.709345 4.568129 5.388730 3.138561 1.424930 5.856199 5.425307 2.432304 0.000000 6.737032 3.969593 3.611804 1.367781 1.371825 1.373849 2.767433 4.284127 2.329038 4.366104 5.085107 2.293240 5.772025 4.224001 0.000000 2.911771 8.981819 3.748973 5.417191 7.704513 7.471234 6.177960 6.354781 5.025618 2.484207 6.521441 7.388312 1.404261 2.830722 6.783293 0.000000 4.773028 8.627701 3.780219 4.281210 6.715970 5.812942 5.961884 6.697715 4.541887 2.463191 7.081038 6.831998 2.793099 1.408612 5.517099 2.437662 0.000000 4.245916 9.429744 4.277054 5.366489 7.781023 7.118077 6.659806 7.122433 5.334094 2.867815 7.380350 7.707817 2.433815 2.457039 6.679364 1.414017 1.412364 0.000000 5.394280 2.637453 3.941275 4.591744 4.036792 6.102272 2.141931 1.103529 3.458491 5.325865 2.174682 2.705784 5.979324 6.371496 4.757311 7.379895 7.698758 8.150143 0.000000 3.705611 4.108052 2.684056 4.141930 4.567487 6.148158 2.172139 1.109833 2.813168 3.926948 2.197423 3.403947 4.364064 5.142841 4.797024 5.749727 6.357568 6.627066 1.761559 0.000000 2.489524 5.226239 1.024108 3.272906 4.694581 5.590507 2.522877 2.422392 2.046420 2.049756 2.864398 3.908390 2.529992 3.371409 4.374806 3.932655 4.512758 4.749784 3.463872 1.968693 0.000000 3.819218 4.679213 2.991293 4.375053 4.934715 6.325680 2.849311 2.220788 3.206480 4.029986 1.105454 3.929469 4.398160 5.177772 5.058259 5.696365 6.313792 6.547733 3.111287 2.600916 2.431064 0.000000 4.526038 4.556490 4.248179 5.641246 5.693340 7.488145 3.514153 2.200758 4.365253 5.399646 1.105046 4.445120 5.614963 6.658247 6.143967 6.944720 7.810722 7.949515 2.517356 2.514312 3.455382 1.787855 0.000000 5.484918 3.439015 4.182554 4.836882 4.466104 6.315180 2.833409 2.195279 3.811322 5.434429 1.103862 3.348549 6.031969 6.438488 5.050584 7.369556 7.703208 8.123102 2.511891 3.110106 3.761527 1.784871 1.788355 0.000000 5.115662 6.710981 2.725138 2.179148 4.583114 3.663882 4.270537 5.351505 2.833658 2.153831 5.921925 4.875009 3.411802 1.090382 3.337534 3.920833 2.191759 3.454895 6.258936 5.281066 3.724774 5.350820 6.836034 6.358129 0.000000 2.980595 9.787020 4.611145 6.449572 8.681185 8.547682 6.999831 6.991175 5.950086 3.467023 7.057454 8.273057 2.167740 3.924280 7.817312 1.093652 3.435648 2.184645 7.993756 6.303470 4.607550 6.225247 7.335213 7.959988 5.014264 0.000000 5.868488 9.212712 4.665088 4.695511 7.078032 5.821876 6.667848 7.550395 5.220760 3.446817 7.970718 7.382392 3.888527 2.162659 5.784435 3.432721 1.095462 2.176787 8.523433 7.279423 5.482277 7.218276 8.760698 8.514631 2.517589 4.346630 0.000000 5.085920 10.516539 5.371197 6.380264 8.808973 8.001055 7.751926 8.207380 6.415797 3.962182 8.433466 8.782989 3.424783 3.451664 7.663625 2.175222 2.188291 1.094375 9.234398 7.688487 5.821700 7.573510 8.971907 9.177258 4.367841 2.514321 2.523928 0.000000 8.752635 5.030801 5.626418 3.265603 2.505997 1.016320 4.709661 6.204264 4.390363 6.197522 6.963001 3.836503 7.625852 5.725652 2.065995 8.482871 6.816840 8.131134 6.507780 6.788370 6.432634 6.980177 8.029089 6.738405 4.677834 9.556739 6.783064 9.004155 0.000000 7.837475 5.956562 4.823406 2.533706 3.266166 1.015626 4.734139 6.232038 3.889763 5.025790 6.950120 4.361108 6.428159 4.266554 2.074010 7.092177 5.201130 6.567266 6.789871 6.607202 5.775607 6.722346 8.022783 6.940718 3.178157 8.184028 5.060925 7.370941 1.772344 0.000000 C12H12BrClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.51219999999984 AuxInfo=1/0/N:11,8,18,17,16,14,7,13,10,12,9,15,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2/rA:30BrClNN2N2NC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s3s4s7;s3;s8;s2s5s7;s1s10;s10;s4s5s6;s13;s14;s16s17;s8;s8;s3;s11;s11;s11;s14;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4528453 0.1782502 0.1298089 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= 45849 LenC2= 8216 LenP2D= 26650. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 6.71D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 204 204 204 204 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1155.64204223127 -1155.66403304886 -0.021990817591 -1155.91908276369 -0.255049714830 -1155.91463573829 0.004447025402 -1155.95939243222 -0.044756693929 -1155.96316909735 -0.003776665131 -1155.96343072143 -0.000261624077 -1155.96346691761 -0.000036196185 -1155.96347373574 -0.000006818130 -1155.96347404432 -0.000000308579 -1155.96347409776 -0.000000053441 -1155.96347410732 -0.000000009556 -1155.96347410761 -0.000000000293 -1155.96347410766 -0.000000000045 -1155.96347410765 0.000000000003 -1155.96347411 15 1.142437472315e+03 -5.350304795746e+03 1.729999616677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 939524096 MDV= 679640240 LenX= 679640240 LenY= 679594430 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523579 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635440. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 6.74D+02 2.01D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 1.27D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 8.62D-01 1.40D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 6.11D-04 3.69D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 1.69D-07 4.94D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 1.72D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 2.12D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.336 13.673 238.889 2.467 5.183 79.644 509.740 18.392 476.028 4.916 20.118 120.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2145.900S 2018-01-22T05:29:55.000+01:00 -100.70044 -14.05364 -14.02520 -14.00640 -14.00567 -10.01863 -10.00495 -10.00042 -9.97671 -9.97147 -9.93265 -9.92707 -9.91811 -9.91769 -9.91723 -9.91167 -9.89431 -9.17946 -7.00501 -6.99196 -6.99100 -0.94116 -0.90086 -0.84599 -0.82830 -0.79746 -0.76769 -0.75984 -0.73618 -0.69510 -0.67998 -0.66849 -0.61749 -0.60303 -0.56692 -0.56079 -0.55481 -0.51986 -0.51159 -0.48236 -0.46390 -0.44652 -0.44115 -0.42402 -0.41418 -0.41088 -0.40062 -0.39226 -0.38527 -0.37832 -0.37473 -0.35592 -0.34049 -0.33363 -0.32939 -0.31927 -0.31738 -0.31237 -0.28759 -0.27557 -0.26940 -0.26766 -0.26483 -0.25360 -0.23131 -0.21445 -0.21286 -0.19194 -0.07042 -0.06345 -0.05318 -0.04614 -0.02257 -0.01776 0.03002 0.04021 0.04278 0.05841 0.06841 0.07570 0.09198 0.10131 0.11217 0.11616 0.12462 0.12791 0.13448 0.14027 0.15105 0.15795 0.16385 0.17275 0.17891 0.18621 0.19254 0.20460 0.20777 0.21679 0.22441 0.24071 0.24433 0.24719 0.25309 0.26625 0.27106 0.27718 0.28264 0.28919 0.29791 0.31688 0.32091 0.32676 0.33392 0.33729 0.34192 0.34836 0.35835 0.36007 0.36674 0.37146 0.37684 0.38565 0.38654 0.39402 0.39577 0.39788 0.41051 0.41168 0.42318 0.42505 0.43055 0.45159 0.45678 0.46819 0.47715 0.48712 0.50466 0.51559 0.52431 0.53437 0.54456 0.55560 0.57542 0.58175 0.58881 0.59708 0.61439 0.61864 0.62956 0.63948 0.68748 0.69959 0.70349 0.71379 0.72476 0.72990 0.75667 0.78307 0.78983 0.82739 0.84687 0.87059 0.89471 0.90640 0.91428 0.91774 0.93427 0.96029 0.98397 1.00422 1.01899 1.05045 1.05197 1.07053 1.07990 1.09515 1.10775 1.11426 1.12939 1.14640 1.16048 1.16771 1.22199 1.23169 1.33632 1.36034 1.39290 1.42066 1.46616 1.49203 1.54982 5.88638 5.91694 5.92759 8.27802 8.85778 22.27240 22.35595 22.44816 22.53087 22.56060 22.56280 22.58435 22.63587 22.64750 22.66410 22.71949 22.76585 31.44776 31.50192 31.53613 31.56361 217.76376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.007637 -0.044115 -0.447325 -0.146096 -0.000487 -0.586495 0.362135 -0.514937 0.150028 0.583374 -0.667407 -0.336259 -0.485134 -0.307079 -0.021600 -0.187073 -0.224993 -0.255774 0.245459 0.206224 0.303927 0.219498 0.225223 0.238384 0.320312 0.248166 0.227859 0.236567 0.338285 0.326970 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 Br Cl N N N N C C C C C C C C C C C C -0.007637 -0.044115 -0.143398 -0.146096 -0.000487 0.078761 0.362135 -0.063254 0.150028 0.583374 0.015698 -0.336259 -0.485134 0.013233 -0.021600 0.061093 0.002866 -0.019207 0.00000 8.91245717e-01 8.31981434e-01 1.08426381e-01 2.82336472e+02 1.36732133e+01 2.38889085e+02 2.46735526e+00 5.18269164e+00 7.96437079e+01 -2.8783 0.0011 0.0020 0.0021 2.9058 5.5854 19.7126 40.2649 57.7875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5406 40.2607 57.7817 71.4759 79.8694 126.8702 142.4310 166.8033 188.0338 197.3165 207.7411 217.6914 257.0338 278.4858 306.0479 327.2233 352.8840 405.9846 419.0186 439.3058 456.9403 508.5818 516.5919 519.2965 533.9647 591.1262 596.7273 649.3294 657.8079 688.5175 702.5362 725.8359 734.3995 758.0541 776.4761 784.8068 797.0210 873.8553 882.5895 945.4684 950.2602 981.9672 992.2505 998.5415 1038.8216 1048.6466 1063.0332 1077.0873 1118.8206 1165.4257 1169.9613 1240.4016 1241.8215 1286.7508 1299.4969 1313.6507 1333.0650 1357.5793 1393.3770 1415.7188 1423.7881 1440.8153 1472.0597 1475.4402 1482.0276 1486.9202 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