Gaussian 09 GINC-KIMIK2025 CBGUSER 000282603 EM64L-G09RevD.01 30-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 445.3107999999998 0 1 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1033.inp" -scrdir="/scratch/" chk=000282603.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 000282603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 15 17 18 12 9 12 7 8 11 9 10 12 13 14 15 19 16 20 18 21 17 22 17 18 23 1.9006 1.9 1.9056 1.7241 1.4075 1.311 1.4565 1.4186 1.4187 1.4196 1.417 1.4592 1.4151 1.4212 1.3832 1.0947 1.3824 1.0926 1.383 1.0947 1.381 1.0967 1.4161 1.4118 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 6 6 9 6 6 12 5 5 7 7 7 15 6 6 16 4 4 5 8 8 18 9 9 17 1 1 10 11 11 18 2 2 14 3 3 13 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 11 11 9 10 10 12 13 13 7 14 14 15 19 19 16 20 20 5 8 8 18 21 21 17 22 22 10 17 17 18 23 23 14 15 15 13 16 16 118.5366 119.0282 122.1431 118.8287 118.5299 123.0014 118.4687 116.8698 120.1898 122.9404 121.9267 117.3378 120.7354 120.38 119.108 120.512 120.8246 119.3094 119.866 117.1183 117.7729 125.1088 119.1973 120.2576 120.5451 119.296 118.6122 122.0918 118.9867 120.3252 120.688 119.432 120.4819 120.0861 119.1697 120.3985 120.4318 119.7286 118.7437 121.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 5 5 7 7 7 7 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 10 10 11 11 23 23 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 12 12 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 7 14 4 8 9 10 9 10 12 13 12 13 16 20 16 20 5 14 5 14 15 19 15 19 4 5 4 5 18 21 18 21 17 22 17 22 1 17 1 17 18 23 18 23 3 16 3 16 2 15 2 15 2 14 2 14 3 13 3 13 0.0086 -179.9928 -179.9982 0.002 0.0032 -179.9987 -179.9942 0.0038 0.0063 -179.9936 -179.9962 0.0039 179.9948 -0.0045 -0.0026 179.9981 -0.0112 179.9903 179.9907 -0.0078 -179.9929 0.0055 0.0051 -179.9965 179.9907 -0.0094 -0.0094 179.9905 -0.0013 179.9985 179.9988 -0.0014 -179.9936 0.0084 0.005 -179.993 -179.9995 0.0003 0.0022 -179.998 -0.0012 179.999 179.998 -0.0017 179.9954 -0.0026 -0.0045 179.9976 -179.9984 0.0006 -0.0005 179.9985 -0.0045 179.9966 179.9957 -0.0033 -179.9941 0.0039 0.0057 -179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 35063 LenC2= 6649 LenP2D= 22206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.15D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01549 0.01575 0.01688 0.01725 0.01753 0.01791 0.01826 0.01985 0.01991 0.02005 0.02021 0.02082 0.02090 0.02090 0.02121 0.02137 0.02141 0.02170 0.02205 0.02217 0.13764 0.16000 0.16000 0.16003 0.16030 0.16771 0.18095 0.18259 0.19210 0.22449 0.23242 0.23790 0.24049 0.24644 0.25000 0.25000 0.25000 0.25000 0.25006 0.25120 0.26578 0.27872 0.34058 0.34278 0.34335 0.34443 0.34553 0.35508 0.37294 0.38507 0.39938 0.40356 0.40587 0.42305 0.42607 0.43484 0.43733 0.46656 0.47094 0.47545 0.48203 0.49615 0.61195 RFO step: Lambda=-5.33585566D-06. 1 2 0.00075212 0.00000051 0.00000038 0.00000026 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 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 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 3.68303 3.67825 3.69728 3.46902 2.64361 2.46991 2.76053 2.72899 2.69403 2.71865 2.68704 2.74939 2.69220 2.68718 2.65014 2.06510 2.64719 2.06715 2.63904 2.06456 2.64508 2.06453 2.69690 2.68419 2.06609 2.07157 2.07054 2.15431 2.05834 2.06085 2.16256 2.05978 2.03441 2.10320 2.14557 2.13350 2.04813 2.10156 2.11485 2.10661 2.06172 2.12058 2.09833 2.06428 2.02907 2.05862 2.19550 2.08192 2.08318 2.11809 2.10277 2.05966 2.12076 2.05681 2.12516 2.10122 2.08217 2.10286 2.09815 2.06640 2.13059 2.08620 2.08867 2.07435 2.12016 -0.00002 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 0.00002 -3.14158 -3.14158 0.00001 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00002 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00000 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 -0.00001 3.14159 -0.00003 -0.00004 -0.00006 0.00071 0.00061 -0.00074 0.00039 -0.00002 0.00023 -0.00034 0.00027 0.00026 -0.00012 -0.00030 -0.00001 -0.00008 -0.00018 -0.00006 0.00011 -0.00001 0.00019 -0.00001 0.00016 0.00006 0.00001 0.00022 0.00011 -0.00014 0.00003 0.00007 -0.00001 -0.00006 -0.00027 -0.00006 0.00033 -0.00031 0.00018 0.00013 0.00009 -0.00019 0.00010 -0.00008 -0.00001 0.00009 0.00012 -0.00031 0.00019 0.00014 -0.00008 -0.00006 0.00004 -0.00001 -0.00003 0.00012 0.00005 -0.00017 0.00014 -0.00008 -0.00007 0.00000 0.00002 -0.00002 0.00007 0.00010 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00051 -0.00021 0.00327 -0.00010 -0.00071 -0.00010 0.00031 -0.00035 0.00038 -0.00039 -0.00087 -0.00016 -0.00018 0.00006 0.00001 0.00005 0.00003 -0.00022 -0.00005 -0.00004 0.00004 -0.00041 -0.00035 -0.00006 -0.00007 0.00014 0.00006 -0.00020 0.00018 -0.00018 0.00000 -0.00075 0.00021 0.00054 -0.00056 0.00054 0.00002 -0.00015 0.00039 -0.00024 0.00010 0.00009 -0.00019 -0.00047 -0.00059 0.00106 -0.00034 -0.00016 0.00050 -0.00011 0.00019 -0.00008 -0.00030 0.00009 0.00021 -0.00014 -0.00004 0.00017 -0.00020 0.00017 0.00003 -0.00026 -0.00011 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00009 0.00162 0.00139 -0.00103 0.00106 -0.00003 0.00072 -0.00088 0.00084 0.00101 -0.00024 -0.00070 0.00008 -0.00022 -0.00032 -0.00015 0.00040 0.00000 0.00051 -0.00004 0.00038 0.00036 0.00007 0.00072 0.00042 -0.00065 0.00023 0.00036 0.00000 -0.00036 -0.00084 -0.00032 0.00116 -0.00093 0.00057 0.00036 0.00047 -0.00122 0.00075 -0.00042 -0.00011 0.00054 0.00075 -0.00102 0.00028 0.00071 -0.00039 -0.00033 0.00017 -0.00004 -0.00013 0.00076 -0.00013 -0.00063 0.00068 -0.00036 -0.00032 0.00026 -0.00023 -0.00002 0.00040 0.00047 -0.00087 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00029 -0.00045 -0.00031 0.00489 0.00129 -0.00174 0.00096 0.00028 0.00037 -0.00050 0.00045 0.00014 -0.00040 -0.00088 0.00014 -0.00020 -0.00027 -0.00012 0.00019 -0.00005 0.00047 0.00000 -0.00003 0.00001 0.00001 0.00064 0.00056 -0.00059 0.00003 0.00053 -0.00018 -0.00035 -0.00159 -0.00011 0.00170 -0.00149 0.00111 0.00038 0.00032 -0.00083 0.00050 -0.00033 -0.00002 0.00035 0.00027 -0.00162 0.00134 0.00037 -0.00054 0.00017 0.00007 0.00015 -0.00021 0.00046 -0.00004 -0.00042 0.00054 -0.00039 -0.00015 0.00006 -0.00006 0.00000 0.00015 0.00036 -0.00051 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.68274 3.67780 3.69697 3.47391 2.64490 2.46817 2.76150 2.72927 2.69440 2.71815 2.68749 2.74953 2.69179 2.68630 2.65028 2.06490 2.64692 2.06702 2.63923 2.06451 2.64555 2.06453 2.69687 2.68420 2.06609 2.07222 2.07110 2.15372 2.05836 2.06138 2.16238 2.05942 2.03282 2.10309 2.14728 2.13201 2.04924 2.10194 2.11518 2.10578 2.06222 2.12025 2.09831 2.06463 2.02935 2.05700 2.19684 2.08229 2.08263 2.11826 2.10284 2.05981 2.12054 2.05727 2.12512 2.10080 2.08272 2.10247 2.09800 2.06646 2.13053 2.08620 2.08882 2.07471 2.11966 -0.00001 3.14158 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00001 -3.14158 -3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000153 0.003269 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.251747e-06 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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 15 17 18 12 9 12 7 8 11 9 10 12 13 14 15 19 16 20 18 21 17 22 17 18 23 1.949 1.9464 1.9565 1.8357 1.3989 1.307 1.4608 1.4441 1.4256 1.4386 1.4219 1.4549 1.4246 1.422 1.4024 1.0928 1.4008 1.0939 1.3965 1.0925 1.3997 1.0925 1.4271 1.4204 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 7 7 8 6 6 9 6 6 12 5 5 7 7 7 15 6 6 16 4 4 5 8 8 18 9 9 17 1 1 10 11 11 18 2 2 14 3 3 13 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 11 11 9 10 10 12 13 13 7 14 14 15 19 19 16 20 20 5 8 8 18 21 21 17 22 22 10 17 17 18 23 23 14 15 15 13 16 16 118.6924 118.6332 123.4328 117.934 118.078 123.9055 118.0165 116.563 120.5047 122.9323 122.2406 117.349 120.4104 121.1721 120.7 118.1279 121.5001 120.2253 118.2746 116.2573 117.95 125.7928 119.285 119.3572 121.3578 120.4798 118.0098 121.5104 117.8464 121.7626 120.391 119.2998 120.485 120.2152 118.396 122.0738 119.5302 119.6721 118.8514 121.4765 -DE/DX = 0.0002|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 12 12 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 5 5 7 7 7 7 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 10 10 11 11 23 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 12 12 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 7 14 4 8 9 10 9 10 12 13 12 13 16 20 16 20 5 14 5 14 15 19 15 19 4 5 4 5 18 21 18 21 17 22 17 22 1 17 1 17 18 23 18 23 3 16 3 16 2 15 2 15 2 14 2 14 3 13 3 -0.0009 179.9992 180.0002 -0.0001 0.0 -179.9997 179.9996 -0.0001 -0.0009 179.9991 -180.0005 -0.0005 -179.9993 0.0006 0.0004 -179.9998 0.001 -179.9992 -179.9993 0.0005 179.9993 -0.0005 -0.0004 179.9998 -179.9993 0.001 0.0007 -179.999 0.0003 -179.9997 180.0002 0.0002 179.9995 -0.0008 -0.0004 179.9993 -180.0 0.0 -0.0001 179.9998 0.0001 180.0 -179.9998 0.0002 -179.9998 0.0002 0.0002 -179.9998 180.0002 0.0 0.0005 180.0004 0.0 -179.9998 -180.0 0.0002 179.9996 -0.0004 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 445.3107999999998 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.337190 0.000000 9.737332 10.882900 0.000000 8.546370 7.824524 5.585110 0.000000 6.101039 5.250282 6.590937 2.598493 0.000000 5.361489 6.178076 4.708606 4.027538 2.860840 0.000000 4.177181 4.722549 6.164914 4.509135 2.471732 1.456543 0.000000 6.626190 6.941295 4.178800 2.728800 2.459340 1.418609 2.477748 0.000000 4.694380 4.173291 6.938223 3.917661 1.407477 2.472215 1.419582 2.822933 0.000000 2.841396 4.184126 7.054001 5.922571 3.743897 2.525427 1.417024 3.795556 2.437401 0.000000 5.578516 7.070192 4.160456 5.170954 4.279029 1.418715 2.516563 2.442565 3.787265 2.983174 0.000000 6.855681 6.449118 5.378800 1.724142 1.311026 2.452078 2.785010 1.459153 2.337262 4.199073 3.755554 0.000000 7.817861 8.346474 2.856153 3.050802 3.742218 2.456400 3.779169 1.415091 4.237782 4.980078 2.814371 2.525309 0.000000 4.180111 2.841630 8.349800 5.007322 2.416242 3.785657 2.469295 4.243565 1.421247 2.821512 4.983782 3.611896 5.658015 0.000000 1.900635 2.887633 8.406938 6.662045 4.200457 3.781331 2.429726 4.906348 2.793758 1.383169 4.365531 4.988445 6.194617 2.427662 0.000000 6.924438 8.424017 2.865619 5.340356 5.104501 2.435961 3.778938 2.811691 4.907694 4.365271 1.382449 4.269445 2.438770 6.205025 5.747122 0.000000 2.887166 1.900014 8.983995 6.275145 3.681194 4.278150 2.822542 5.088583 2.418224 2.432665 5.202877 4.753552 6.481382 1.380971 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0.29914 0.52744 0.54613 -0.83497 -0.27010 -0.65536 -0.45397 0.06808 0.00000 0.00394 0.00017 0.07348 0.05785 -0.00707 0.01558 0.01551 0.00859 -0.00990 0.00313 0.00251 0.00069 -0.00477 -0.00241 0.00233 -0.00574 -0.01077 -0.01176 0.01198 0.00054 0.00079 0.00000 0.00028 -0.00015 0.00076 0.00003 0.00279 -0.00027 -0.00147 -0.00106 0.00131 0.00119 0.00044 -0.00097 0.00159 0.00005 -0.00008 0.00021 0.00000 0.00022 0.00270 -0.00453 0.00039 0.00238 -0.00569 -0.00520 0.00160 -0.00851 -0.01233 -0.00204 0.00765 -0.00354 0.00480 -0.00586 0.01020 -0.00651 -0.01553 -0.01840 -0.05862 -0.04146 0.00724 0.04634 0.00005 0.01421 0.06059 0.04110 -0.00002 0.02199 0.00166 -0.13936 0.13501 -0.03013 0.00000 0.00001 0.00000 -0.00242 0.00023 0.00000 0.02379 0.00000 0.00001 -0.00772 -0.02365 0.00000 0.00000 0.00001 -0.00001 -0.02127 -0.00003 -0.17546 -0.00003 0.00118 0.00000 0.02345 0.17398 0.27045 0.00002 0.00003 0.04866 -0.10057 0.00002 -0.07888 0.13776 -0.00002 -0.47219 -0.22940 0.00160 -0.01720 0.22447 -0.22201 -0.01393 0.69158 0.55434 -0.31752 0.78006 0.05977 0.80835 0.05027 0.00078 0.60699 -0.08651 -0.00004 -0.39753 -0.01109 -0.00004 -0.87241 0.11137 0.00123 -0.85416 -0.00039 0.41751 0.34401 -2.25807 0.44156 -0.00032 0.10940 0.01101 -0.00041 1.30036 0.00001 0.29473 1.32905 -0.51553 -0.51561 -0.29570 -0.44054 0.00066 0.13587 -0.00033 -0.00453 0.00011 -0.00019 -0.67474 0.66342 -0.00202 0.00034 -1.02775 -0.12024 0.00067 -1.35225 -0.00016 -0.25326 -0.25449 -1.48766 1.63733 1.66196 1.04905 -0.31801 0.03180 -0.00127 -0.92626 0.85557 -0.00175 0.65438 -0.75354 -0.93129 1.06792 -0.17820 0.76030 0.23554 0.04883 -1.20978 1.22237 0.18826 -0.06148 -0.11953 0.30048 0.51969 -2.19268 1.25329 0.13549 0.19349 -0.35455 -1.86891 -1.39436 2.38344 0.70846 1.87749 1.95107 -0.38350 0.00001 -0.02649 -0.02049 -0.42952 -0.64481 0.09325 -0.07086 -0.04784 -0.03999 0.11009 -0.03291 0.01390 -0.00909 0.08734 0.08666 -0.03548 0.03198 0.01082 0.04694 -0.08394 -0.01833 0.00194 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21428 0.79642 1.20129 1.10598 1.35583 0.36317 0.30010 0.53846 0.01779 0.00878 0.01677 1.21436 0.79312 0.93864 1.36826 1.35549 0.15786 0.50034 0.53768 0.00914 0.01546 0.01652 1.21384 0.79309 0.93984 1.37251 1.35653 0.15963 0.51742 0.54290 0.00869 0.02648 0.01746 0.74383 1.22401 0.97486 1.00890 1.09587 0.90497 1.79682 1.79035 1.80146 0.22705 0.22766 0.22742 0.85552 0.77295 0.90683 0.78682 0.66159 0.93985 1.15970 0.83031 0.88212 0.74622 0.96389 1.12358 0.85220 -0.12036 0.21731 0.27122 1.17430 0.81374 0.75391 0.43734 0.91855 0.92897 0.77663 -0.17989 -0.15923 0.21151 1.17427 0.81373 0.75253 0.42659 0.91909 0.92366 0.79163 -0.14497 -0.22903 0.21787 1.17428 0.81378 0.75103 0.42876 0.92952 0.90124 0.80087 -0.19196 -0.23974 0.21209 1.17433 0.81382 0.76179 0.40132 0.91244 0.87966 0.80330 -0.01797 0.12388 0.22090 1.17430 0.81390 0.74826 0.54979 0.90965 0.95057 0.78267 -0.02330 0.16173 0.21259 1.17433 0.81396 0.75239 0.54123 0.93666 0.93421 0.76394 0.08884 0.11310 0.23143 1.17432 0.81388 0.75174 0.68067 0.89648 0.86480 0.81826 0.21394 0.11808 0.23940 1.17433 0.81389 0.75127 0.56432 0.92728 0.94401 0.76442 0.03802 0.10906 0.20689 1.17435 0.81392 0.75492 0.53960 0.91020 0.95379 0.76357 0.03217 0.13464 0.19559 1.17441 0.81388 0.73612 0.73331 0.89437 0.84381 0.83313 0.01057 -0.05859 0.26233 1.17437 0.81399 0.75567 0.52781 0.92623 0.94110 0.75676 -0.03079 0.12465 0.21064 1.17442 0.81392 0.73938 0.71270 0.80922 0.93174 0.83204 -0.04177 -0.03157 0.26568 1.17445 0.81396 0.74624 0.67926 0.79092 0.95695 0.81648 -0.05352 0.06247 0.27276 0.51391 0.24269 0.51768 0.24892 0.50646 0.22150 0.50502 0.20271 0.51197 0.22994 -1.0946 2.6641 0.0004 2.8802 -141.5255 -135.1371 -140.6231 -2.4687 -0.0009 0.0030 -2.4302 3.9581 -1.5279 -2.4687 -0.0009 0.0030 -63.1898 21.1842 0.0202 -25.0550 -21.5445 -0.0010 -20.8625 -12.2656 0.0162 0.0016 -9344.2408 -2520.8720 -171.4740 -178.1244 0.0157 -186.8804 -0.1601 0.0270 -0.2019 -1925.8860 -1671.5168 -470.3944 -0.0249 0.0007 -53.9687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.3107999999998 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.486673 0.000000 9.894010 11.052994 0.000000 8.718554 7.926645 5.670001 0.000000 6.171061 5.285079 6.655165 2.683495 0.000000 5.420223 6.265137 4.797300 4.153959 2.874454 0.000000 4.235332 4.806521 6.257410 4.630380 2.484767 1.460811 0.000000 6.706021 7.016869 4.246646 2.826711 2.459553 1.444121 2.498257 0.000000 4.772795 4.232311 7.018926 4.005670 1.398941 2.486363 1.438647 2.829968 0.000000 2.884199 4.268986 7.176373 6.046221 3.753036 2.544250 1.421922 3.830145 2.452214 0.000000 5.662923 7.199338 4.233046 5.284592 4.298543 1.425621 2.541884 2.459016 3.820109 3.039467 0.000000 6.922340 6.490034 5.439405 1.835727 1.307022 2.466045 2.794819 1.454913 2.328313 4.212135 3.766931 0.000000 7.910776 8.434922 2.912630 3.119037 3.748621 2.490739 3.810465 1.424648 4.254091 5.031599 2.835304 2.529837 0.000000 4.259549 2.887763 8.432887 5.080422 2.409752 3.798190 2.482510 4.251205 1.421996 2.826510 5.020674 3.603755 5.674689 0.000000 1.948974 2.962349 8.545932 6.789669 4.222280 3.820582 2.460263 4.956095 2.824457 1.402393 4.440907 5.014845 6.260415 2.442348 0.000000 7.027918 8.565856 2.920195 5.442754 5.132120 2.466098 3.821097 2.835230 4.950649 4.439644 1.400830 4.288809 2.457507 6.252662 5.840355 0.000000 2.960328 1.946447 9.111568 6.383069 3.700768 4.319882 2.860417 5.132236 2.449584 2.455288 5.275856 4.775477 6.537482 1.399715 1.427137 6.630101 0.000000 8.030583 9.098172 1.956517 4.512967 4.893524 2.840931 4.300895 2.434396 5.107617 5.255522 2.434621 3.788422 1.396521 6.510302 6.609114 1.420411 7.155759 0.000000 2.928182 5.108336 6.982352 6.737516 4.664485 2.808000 2.191512 4.235049 3.454719 1.092803 2.750414 4.913736 5.228755 3.918785 2.146143 4.100963 3.432840 5.158156 0.000000 4.985225 7.007969 5.066767 6.277118 4.971188 2.190677 2.794589 3.459815 4.215815 2.739184 1.093888 4.652892 3.928868 5.207801 4.093615 2.147245 5.167777 3.418005 2.085418 0.000000 8.862895 9.096726 3.032208 2.637944 4.070350 3.475386 4.676253 2.179296 4.864912 5.979310 3.927792 2.764330 1.092517 6.252427 7.135192 3.453185 7.257729 2.175265 6.262271 5.021385 0.000000 5.139817 2.999784 9.082682 5.058594 2.592699 4.647872 3.457784 4.838220 2.162126 3.918619 5.955681 3.896656 6.228500 1.092504 3.445802 7.112751 2.179735 7.212047 5.011093 6.233382 6.652350 0.000000 7.453333 9.334390 3.014430 6.498019 6.203667 3.456560 4.709498 3.928507 5.935007 5.102982 2.170633 5.382114 3.442489 7.182167 6.496556 1.093325 7.427221 2.185404 4.558095 2.473751 4.351303 8.090203 0.000000 0.3744742 0.0721029 0.0604614 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= 196 196 196 196 196 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 7140 NPrTT= 35063 LenC2= 6636 LenP2D= 22061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.37D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 196 196 196 196 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1052.27082450961 -1052.26159404451 0.009230465100 -1052.43454516626 -0.172951121754 -1052.44540973974 -0.010864573475 -1052.49937502925 -0.053965289514 -1052.50071954515 -0.001344515897 -1052.50092188055 -0.000202335400 -1052.50097859683 -0.000056716280 -1052.50098137683 -0.000002780000 -1052.50098180676 -0.000000429938 -1052.50098183654 -0.000000029775 -1052.50098184076 -0.000000004221 -1052.50098184134 -0.000000000583 -1052.50098184136 -0.000000000017 -1052.50098184139 -0.000000000025 -1052.50098184139 -0.000000000001 -1052.50098184 16 1.022466035975e+03 -4.833705556511e+03 1.568538118535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338765. IVT= 142211 IEndB= 142211 NGot= 939524096 MDV= 733306435 LenX= 733306435 LenY= 733265593 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.30639739e-01 1.04811912e+00 1.68287027e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.009410324 0.017854547 0.000005005 0.018592378 -0.007886396 -0.000004938 -0.018987077 0.002706898 -0.000000768 -0.026264892 -0.037868093 -0.000001903 0.008224024 0.003168420 -0.000005163 0.011301996 0.007006533 0.000001776 -0.003736041 0.006226648 0.000003120 0.000216670 -0.010601475 0.000000103 -0.003373767 -0.015589270 -0.000001002 -0.013226580 0.003936312 -0.000000574 0.010445370 0.001459015 0.000002408 0.019937698 0.031553389 -0.000000266 -0.003560207 -0.010444313 -0.000001286 -0.010205392 -0.011762776 -0.000002330 0.001151617 -0.000838929 0.000001314 -0.007291541 0.010700722 0.000002129 0.001821907 0.002818559 -0.000000950 0.003452120 0.002976445 0.000000929 0.004698109 -0.000756977 -0.000000412 -0.002377646 0.001734029 0.000000032 0.001746234 0.000633727 -0.000000183 -0.001554129 0.002834084 0.000004395 -0.000421177 0.000138902 -0.000001436 0.037868093 0.009545598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.51099262765 -1052.51111584971 -0.000123222065 -1052.51107164660 0.000044203114 -1052.51113476114 -0.000063114539 -1052.51113732207 -0.000002560929 -1052.51113740139 -0.000000079316 -1052.51113745892 -0.000000057535 -1052.51113746351 -0.000000004593 -1052.51113746395 -0.000000000440 -1052.51113746411 -0.000000000155 -1052.51113746413 -0.000000000024 -1052.51113746 11 1.021791882056e+03 -4.802181234370e+03 1.553157387201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338765. IVT= 142211 IEndB= 142211 NGot= 939524096 MDV= 733306435 LenX= 733306435 LenY= 733265593 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= 20301 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718390 -14.037498 -10.022577 -9.997787 -9.996016 -9.992208 -9.982363 -9.969238 -9.968295 -9.963279 -9.954294 -9.953083 -9.951293 -9.950742 -9.946565 -9.197366 -7.022965 -7.009821 -7.008861 -0.919817 -0.839832 -0.834348 -0.797026 -0.786465 -0.775494 -0.762839 -0.731690 -0.727843 -0.700234 -0.682953 -0.619450 -0.608417 -0.596944 -0.569599 -0.524150 -0.505992 -0.488350 -0.470166 -0.450627 -0.443207 -0.434149 -0.421088 -0.421069 -0.411742 -0.405843 -0.379998 -0.370770 -0.369363 -0.364857 -0.354687 -0.342901 -0.327276 -0.312514 -0.296188 -0.287146 -0.285187 -0.279256 -0.274660 -0.271562 -0.260737 -0.258113 -0.248013 -0.236549 -0.230522 -0.119001 -0.106245 -0.086975 -0.075294 -0.066160 -0.046241 -0.042357 -0.032706 -0.015466 0.016291 0.033495 0.034607 0.039137 0.039230 0.047619 0.048384 0.053082 0.062155 0.068228 0.093566 0.099862 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22.684241 22.707033 22.739661 22.771058 31.524518 217.766525 137.016769 22.044474 15.955019 15.956578 15.956724 15.956772 15.953565 15.953040 15.953276 15.952463 15.954386 15.952987 15.953856 15.953001 15.952923 21.398207 20.479284 20.497105 20.497795 1.871725 1.392336 1.446955 1.958381 1.231490 0.799287 1.494636 1.527490 1.464057 1.636400 1.620260 1.603989 1.563077 1.699635 1.478161 1.243445 1.630024 1.372456 1.497093 1.233972 1.452280 1.253328 1.341917 1.017151 1.293886 1.766625 0.945422 1.280615 1.290313 1.142179 1.405342 1.493843 1.098996 1.164727 0.832511 1.009273 2.127552 1.787470 0.770609 1.097688 0.781337 0.918819 2.007101 1.285366 1.228499 1.617201 1.438924 1.384401 1.493141 1.462770 1.550409 1.735551 2.675706 1.839954 0.394556 0.326343 1.019551 0.193926 0.286655 0.314409 0.607985 0.398759 0.515646 0.599746 1.088545 1.246299 2.034050 1.286145 1.399236 1.370979 1.416331 1.283353 1.560396 1.368707 1.032547 1.730186 1.454236 1.241326 1.254635 1.415715 1.354171 1.735338 1.332641 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br Cl N C C C C C C C C C C C C C H H H H H 0.081120 0.093129 0.051622 0.053242 0.073816 0.324181 0.354625 0.420121 -0.073473 -0.280167 -0.350082 -0.571578 -0.293506 -0.272753 -0.243337 -0.200442 -0.205757 -0.259975 0.243406 0.233401 0.272033 0.292277 0.258096 0.00000 -9.99221 -9.98236 -9.96924 -9.96830 -9.96328 -9.95429 -9.95308 -9.95129 -9.95074 -9.94656 -9.19737 -7.02296 -7.00982 -7.00886 -0.91982 -0.83983 -0.83435 -0.79703 -0.78646 -0.77549 -0.76284 -0.73169 -0.72784 -0.70023 -0.68295 -0.61945 -0.60842 -0.59694 -0.56960 -0.52415 -0.50599 -0.48835 -0.47017 -0.45063 -0.44321 -0.43415 -0.42109 -0.42107 -0.41174 -0.40584 -0.38000 -0.37077 -0.36936 -0.36486 -0.35469 -0.34290 -0.32728 -0.31251 -0.29619 -0.28715 -0.28519 -0.27926 -0.27466 -0.27156 -0.26074 -0.25811 -0.24801 -0.23655 -0.23052 -0.11900 -0.10625 -0.08697 -0.07529 -0.06616 -0.04624 -0.04236 -0.03271 -0.01547 0.01629 0.03349 0.03461 0.03914 0.03923 0.04762 0.04838 0.05308 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0.01460 0.04659 -0.01579 -0.00011 0.01530 -0.07286 0.00000 -0.09531 -0.10782 -0.00001 0.12586 -0.01078 0.00000 0.00000 0.00000 0.00284 -0.00372 0.00000 0.02148 0.00000 -0.00678 0.00000 -0.02088 0.00000 0.00000 0.00000 0.00000 -0.01699 0.00000 -0.15750 0.00000 0.00135 0.00375 0.00000 0.15881 0.29034 0.00001 0.00000 0.05052 -0.07857 0.00000 -0.09434 0.11273 0.00000 -0.52386 -0.19953 0.00003 -0.05150 0.22350 -0.26458 -0.04422 0.61859 0.57862 -0.48782 0.69272 -0.05211 0.65495 0.27803 -0.00002 0.75906 -0.08005 -0.11732 0.00000 -0.18123 0.00001 -0.77480 -0.28686 -1.03098 0.00017 0.22783 0.00006 0.36782 -2.07837 -0.20993 0.00003 -0.32585 -0.59241 0.00004 0.67416 -0.07056 -0.00006 1.39771 -0.70912 -0.89326 -0.34931 -0.04242 0.13135 0.00003 0.00002 0.00307 0.00000 0.00000 -0.52377 0.71063 0.00010 -0.00001 -1.31196 -0.16108 -0.00014 -0.96240 -0.00002 0.17409 0.55143 -1.59460 1.92584 -0.92694 1.39935 -0.57025 0.03389 0.00013 -0.90255 0.82636 0.00011 -0.02344 0.94539 -0.57277 1.23074 -0.34501 0.77698 0.31146 -0.06605 -1.49210 0.33910 0.36214 -0.26439 -0.24042 0.37244 0.14715 2.11752 1.17239 0.04242 0.01550 -0.43203 -2.03851 -1.32455 -2.46623 0.49834 1.79022 2.09299 -0.42282 0.00000 -0.03028 -0.02413 -0.45296 -0.62920 -0.08927 0.06605 -0.05065 -0.04187 0.11223 -0.03437 0.01965 -0.01161 0.07677 0.09059 -0.04061 0.04520 0.00431 0.05851 -0.08569 -0.01859 0.00340 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21572 0.79171 1.20524 1.08860 1.35769 0.37781 0.30188 0.54454 0.01777 0.00942 0.01736 1.21580 0.78987 0.93575 1.35732 1.35753 0.17327 0.50090 0.54283 0.00914 0.01607 0.01707 1.21528 0.78775 0.92757 1.37166 1.35681 0.16904 0.52641 0.54969 0.00864 0.02643 0.01823 0.74385 1.22399 0.97514 1.00933 1.09540 0.91221 1.79650 1.78894 1.80167 0.22758 0.22837 0.22778 0.84534 0.74747 0.90512 0.82503 0.69294 0.96313 1.15967 0.83034 0.88119 0.74052 0.96978 1.12265 0.85611 -0.12460 0.20653 0.27270 1.17434 0.81377 0.75264 0.45948 0.91188 0.91968 0.77464 -0.18451 -0.15682 0.21420 1.17430 0.81376 0.75150 0.44662 0.91434 0.91665 0.78909 -0.15716 -0.21841 0.21845 1.17432 0.81381 0.75080 0.44565 0.92470 0.89241 0.79920 -0.18751 -0.28288 0.21758 1.17434 0.81384 0.76203 0.40218 0.91072 0.87464 0.80462 -0.01756 0.12713 0.22177 1.17432 0.81392 0.74889 0.56225 0.89934 0.95128 0.77976 -0.02306 0.16214 0.21816 1.17435 0.81399 0.75193 0.55509 0.92709 0.93187 0.76170 0.09142 0.11292 0.23456 1.17442 0.81390 0.74498 0.73068 0.88443 0.83337 0.80562 0.23399 0.10506 0.23194 1.17435 0.81390 0.75290 0.57718 0.92066 0.94413 0.75761 0.04326 0.11783 0.20737 1.17437 0.81393 0.75614 0.54639 0.90540 0.95293 0.76021 0.00885 0.13816 0.20105 1.17449 0.81391 0.73748 0.73970 0.87845 0.82923 0.82418 0.01247 -0.04054 0.25951 1.17440 0.81402 0.75690 0.53589 0.91759 0.93954 0.75181 -0.03323 0.12373 0.21492 1.17449 0.81396 0.73925 0.72989 0.79356 0.91829 0.82367 -0.01749 -0.02820 0.26211 1.17452 0.81397 0.74679 0.68910 0.77011 0.94886 0.80919 -0.02609 0.04694 0.26879 0.51338 0.23811 0.51603 0.24656 0.50597 0.21516 0.50661 0.19843 0.51124 0.22966 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 Br Br Br Cl N C C C C C C C C C C C C C H H H H H 0.072264 0.084438 0.042493 -0.009808 0.085104 0.320709 0.350861 0.451926 -0.073714 -0.286997 -0.354918 -0.558408 -0.309198 -0.257423 -0.228890 -0.195579 -0.209528 -0.242187 0.248510 0.237411 0.278864 0.294968 0.259101 0.00000 -3.16980851e-01 1.20098227e+00 2.62007313e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8057 3.0526 0.0007 3.1571 -142.9169 -135.9563 -141.3111 -3.9555 -0.0008 0.0009 -2.8554 4.1051 -1.2497 -3.9555 -0.0008 0.0009 -62.7141 32.8476 0.0052 -20.7187 -19.2395 0.0005 -20.8727 -10.6232 0.0154 0.0002 -9625.2355 -2613.1721 -173.0372 -202.5895 0.0177 -200.1337 -0.2479 0.0328 -0.2740 -1983.6996 -1723.3749 -487.6263 -0.0559 0.0022 -55.9420 0 -1052.5111375 9.226E-9 3.582E-4 -2.1229561,3.0520659,-0.9291098,-2.9408015,-0.0005704,0.0006382 C01 [X(C13H5Br3Cl1N1)] -0.3169809 1.2009823 0.000262 @ -0.000000709 -0.000046917 -0.000000002 -0.000042524 -0.000010003 0.000000119 0.000063297 -0.000001811 -0.000000068 -0.000526339 -0.000498974 -0.000000159 -0.001322241 -0.000127150 0.000000427 -0.000306974 -0.000327409 -0.000000051 0.000037787 -0.000511776 -0.000000180 -0.000693221 -0.000075683 -0.000000296 0.000961046 0.000604846 -0.000000282 0.000375463 0.000132642 0.000000241 -0.000178855 0.000496603 0.000000099 0.001708723 0.000264721 0.000000681 0.000324476 0.000174342 -0.000000108 -0.000455392 -0.000033564 0.000000269 0.000031685 0.000307021 -0.000000116 0.000350224 -0.000225438 -0.000000099 0.000182272 -0.000069380 -0.000000114 -0.000438242 0.000114848 0.000000056 -0.000106089 -0.000123255 -0.000000060 0.000010412 -0.000076605 0.000000020 0.000014170 0.000012981 -0.000000056 0.000003831 0.000002064 -0.000000435 0.000007198 0.000017896 0.000000114 445.3107999999998 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000282603 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H5Br3ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 445.3107999999998 0 1 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1431.inp" -scrdir="/scratch/" chk=000282603-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 000282603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001734 0.000360 0.005065 0.001697 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.993426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.7208398666 201 449 201 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.3107999999998 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.486673 0.000000 9.894010 11.052993 0.000000 8.718555 7.926645 5.670000 0.000000 6.171061 5.285078 6.655164 2.683495 0.000000 5.420223 6.265137 4.797300 4.153959 2.874454 0.000000 4.235332 4.806521 6.257410 4.630380 2.484767 1.460811 0.000000 6.706021 7.016869 4.246645 2.826711 2.459553 1.444122 2.498257 0.000000 4.772796 4.232311 7.018925 4.005670 1.398940 2.486362 1.438647 2.829968 0.000000 2.884199 4.268986 7.176372 6.046221 3.753035 2.544250 1.421922 3.830145 2.452214 0.000000 5.662923 7.199338 4.233046 5.284592 4.298543 1.425621 2.541884 2.459016 3.820109 3.039467 0.000000 6.922341 6.490034 5.439404 1.835727 1.307022 2.466045 2.794820 1.454913 2.328313 4.212135 3.766932 0.000000 7.910776 8.434922 2.912630 3.119037 3.748621 2.490739 3.810465 1.424648 4.254090 5.031599 2.835304 2.529837 0.000000 4.259550 2.887762 8.432887 5.080422 2.409752 3.798190 2.482510 4.251205 1.421997 2.826510 5.020674 3.603756 5.674689 0.000000 1.948975 2.962348 8.545932 6.789669 4.222280 3.820582 2.460263 4.956096 2.824457 1.402393 4.440908 5.014846 6.260415 2.442348 0.000000 7.027918 8.565855 2.920195 5.442754 5.132120 2.466098 3.821097 2.835229 4.950648 4.439644 1.400830 4.288809 2.457507 6.252661 5.840355 0.000000 2.960329 1.946447 9.111568 6.383069 3.700768 4.319882 2.860416 5.132236 2.449585 2.455288 5.275856 4.775477 6.537482 1.399714 1.427136 6.630100 0.000000 8.030584 9.098172 1.956516 4.512966 4.893524 2.840931 4.300896 2.434396 5.107616 5.255522 2.434621 3.788422 1.396521 6.510303 6.609115 1.420411 7.155759 0.000000 2.928182 5.108335 6.982352 6.737516 4.664484 2.808000 2.191512 4.235049 3.454719 1.092803 2.750414 4.913736 5.228755 3.918785 2.146143 4.100963 3.432839 5.158156 0.000000 4.985225 7.007969 5.066767 6.277118 4.971187 2.190677 2.794589 3.459815 4.215815 2.739184 1.093889 4.652893 3.928868 5.207801 4.093616 2.147245 5.167777 3.418005 2.085418 0.000000 8.862896 9.096726 3.032207 2.637943 4.070350 3.475387 4.676253 2.179296 4.864912 5.979310 3.927792 2.764330 1.092518 6.252427 7.135192 3.453185 7.257729 2.175265 6.262271 5.021385 0.000000 5.139818 2.999784 9.082682 5.058594 2.592699 4.647872 3.457784 4.838220 2.162127 3.918619 5.955681 3.896656 6.228499 1.092504 3.445802 7.112751 2.179735 7.212047 5.011093 6.233382 6.652349 0.000000 7.453333 9.334390 3.014430 6.498018 6.203666 3.456560 4.709498 3.928507 5.935007 5.102981 2.170632 5.382114 3.442489 7.182166 6.496556 1.093325 7.427221 2.185404 4.558095 2.473751 4.351303 8.090202 0.000000 C13H5Br3ClN 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 0 445.3107999999998 AuxInfo=1/0/N:16,11,13,10,14,18,6,7,8,15,17,9,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:23BrBrBrClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s5s7;s7;s6;s4s5s8;s8;s9;s1s10;s11;s2s14s15;s3s13s16;s10;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3744742 0.0721029 0.0604614 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= 7140 NPrTT= 35063 LenC2= 6636 LenP2D= 22061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.37D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 196 196 196 196 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1052.30373011381 -1052.26528975438 0.038440359428 -1052.43334088754 -0.168051133161 -1052.46031322539 -0.026972337847 -1052.50910921395 -0.048795988564 -1052.51077685286 -0.001667638908 -1052.51109150106 -0.000314648199 -1052.51115979397 -0.000068292910 -1052.51116571096 -0.000005916991 -1052.51116639735 -0.000000686388 -1052.51116651100 -0.000000113647 -1052.51116651709 -0.000000006095 -1052.51116651931 -0.000000002223 -1052.51116651941 -0.000000000095 -1052.51116651944 -0.000000000030 -1052.51116651946 -0.000000000019 -1052.51116652 16 1.021791764677e+03 -4.802180982156e+03 1.553157211093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339085. IVT= 142531 IEndB= 142531 NGot= 939524096 MDV= 733306115 LenX= 733306115 LenY= 733265273 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523661 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210203853. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 1.14D+03 1.71D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 2.14D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 2.48D+00 2.46D-01. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 6.65D-03 8.76D-03. 68 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 1.83D-06 1.53D-04. 23 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 2.62D-10 1.66D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 3.94D-14 1.97D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 1.39D-09 XBig12= 2.31D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.570 -3.099 219.615 -0.009 0.003 68.964 760.263 -13.665 461.226 0.000 -0.001 100.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.200S 2018-03-30T22:09:42.000+02:00 -100.71839 -14.03750 -10.02258 -9.99779 -9.99602 -9.99221 -9.98237 -9.96924 -9.96830 -9.96329 -9.95429 -9.95309 -9.95129 -9.95074 -9.94657 -9.19736 -7.02296 -7.00982 -7.00886 -0.91982 -0.83984 -0.83435 -0.79703 -0.78647 -0.77550 -0.76284 -0.73169 -0.72785 -0.70023 -0.68295 -0.61945 -0.60842 -0.59695 -0.56960 -0.52415 -0.50599 -0.48835 -0.47017 -0.45063 -0.44321 -0.43415 -0.42109 -0.42107 -0.41174 -0.40584 -0.38000 -0.37077 -0.36936 -0.36486 -0.35469 -0.34290 -0.32728 -0.31251 -0.29619 -0.28715 -0.28519 -0.27926 -0.27467 -0.27156 -0.26074 -0.25811 -0.24802 -0.23655 -0.23052 -0.11900 -0.10625 -0.08698 -0.07530 -0.06616 -0.04624 -0.04236 -0.03271 -0.01547 0.01629 0.03350 0.03460 0.03913 0.03922 0.04761 0.04837 0.05308 0.06215 0.06822 0.09357 0.09985 0.11579 0.12407 0.13562 0.14832 0.15031 0.15474 0.17368 0.18296 0.19787 0.20878 0.22257 0.22922 0.23114 0.24483 0.24913 0.26703 0.26845 0.27003 0.27523 0.29054 0.30702 0.31116 0.31350 0.32370 0.32407 0.32482 0.34169 0.34663 0.34912 0.35205 0.35425 0.36230 0.36842 0.36978 0.37381 0.37774 0.38494 0.39537 0.40155 0.40998 0.41729 0.41810 0.42276 0.43532 0.44276 0.44553 0.44795 0.45608 0.46164 0.46928 0.48159 0.50285 0.50897 0.51094 0.52678 0.54030 0.55457 0.56418 0.59143 0.60917 0.61765 0.62914 0.64448 0.66811 0.67404 0.69784 0.70452 0.74745 0.75003 0.76995 0.78704 0.82137 0.84544 0.86357 0.90564 0.92941 0.93502 0.94704 0.96033 0.97648 0.99951 1.01635 1.03117 1.06048 1.10598 1.14041 1.16279 1.18480 1.21899 1.26776 1.33248 1.36658 1.44507 1.46454 5.86554 5.89970 5.92382 7.12189 7.69942 8.74574 8.87497 22.21491 22.39340 22.45825 22.53264 22.54968 22.56212 22.59832 22.63708 22.66135 22.68424 22.70703 22.73966 22.77105 31.52452 217.76653 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 Br Br Br Cl N C C C C C C C C C C C C C H H H H H 0.072246 0.084450 0.042487 -0.009803 0.085111 0.320597 0.350836 0.451879 -0.073835 -0.286961 -0.354775 -0.558423 -0.309145 -0.257417 -0.228794 -0.195613 -0.209548 -0.242144 0.248520 0.237391 0.278863 0.294970 0.259109 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 Br Br Cl N C C C C C C C C C C C C C 0.072246 0.084450 0.042487 -0.009803 0.085111 0.320597 0.350836 0.451879 -0.073835 -0.038442 -0.117384 -0.558423 -0.030282 0.037553 -0.228794 0.063496 -0.209548 -0.242144 0.00000 -2.77691312e-01 -1.21057104e+00 -4.85494305e-07 4.19570301e+02 -3.09919989e+00 2.19614773e+02 -9.44505131e-03 3.34840470e-03 6.89640483e+01 -2.4204 0.0002 0.0012 0.0015 4.0672 4.4393 26.2153 44.1318 80.1422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2059 44.1229 80.1418 85.5788 120.2387 134.2517 137.0670 153.6523 171.1393 205.7894 224.8778 276.3568 289.3528 310.2821 375.9104 377.6805 408.3976 426.3903 453.5180 484.9311 530.2900 539.2732 566.1511 623.0985 630.4573 647.2342 649.9186 718.3327 724.5342 780.2943 781.8037 833.5688 865.2174 881.1500 905.1265 913.9102 935.6353 970.0187 995.8495 1077.1863 1096.4993 1132.7763 1173.0335 1239.3768 1248.2564 1268.3148 1294.0920 1335.0416 1371.8372 1395.3340 1402.6799 1432.7987 1448.4009 1500.0873 1538.5382 1563.4305 1587.8713 1604.7866 3152.9245 3170.1355 3178.5182 3181.7212 3183.7536 36.1794 9.6725 24.0807 8.5865 59.3428 5.9546 25.9074 5.4578 42.4449 24.4397 8.7923 10.8028 13.3819 5.8623 11.9818 6.8638 7.2139 3.6624 3.5986 7.4184 8.0932 3.8423 6.4462 9.2012 9.0653 8.1032 5.7691 3.8328 6.8636 2.5028 8.4821 1.6674 9.0115 1.7262 1.4654 1.4920 7.0465 1.3594 6.5998 2.1773 2.1302 2.6865 2.3309 2.0070 1.2958 3.7714 1.7817 4.6334 5.1620 6.2763 4.7602 4.8974 3.4949 4.9742 8.4354 10.5893 7.2996 7.1437 1.0888 1.0907 1.0956 1.0932 1.0931 0.0146 0.0111 0.0911 0.0371 0.5055 0.0632 0.2868 0.0759 0.7324 0.6098 0.2620 0.4861 0.6601 0.3325 0.9976 0.5769 0.7089 0.3923 0.4361 1.0278 1.3409 0.6583 1.2174 2.1048 2.1230 2.0000 1.4357 1.1653 2.1229 0.8978 3.0546 0.6826 3.9746 0.7897 0.7073 0.7342 3.6344 0.7536 3.8563 1.4885 1.5090 2.0311 1.8897 1.8164 1.1895 3.5744 1.7580 4.8656 5.7237 7.1996 5.5181 5.9236 4.3198 6.5949 11.7645 15.2501 10.8437 10.8395 6.3773 6.4580 6.5216 6.5203 6.5280 0.0101 0.4951 0.0198 0.2373 0.3073 0.0150 0.1550 0.0009 0.0057 0.0042 0.0007 1.1333 5.4719 0.8088 26.8869 2.3085 11.1562 2.3654 15.0756 4.5931 10.8761 10.2934 8.4900 0.1385 1.0959 17.0134 0.7432 2.0927 5.5581 2.1753 63.4481 37.9521 66.8941 8.5306 30.9782 8.6216 120.9361 0.3805 27.3078 54.4475 31.6745 14.7830 32.6732 5.3098 13.5669 70.3855 17.8127 4.6559 3.2381 39.6507 38.2411 46.7566 158.5744 9.3563 124.8914 66.3447 21.8273 17.0200 2.5100 0.8932 2.5381 4.1922 1.2496 35 35 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.26 0.00 0.00 0.42 0.00 0.00 0.29 0.00 0.00 -0.42 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.35 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.18 0.00 0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.31 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.52 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.40 0.28 0.05 0.00 -0.06 0.13 0.00 -0.16 0.28 0.00 0.00 -0.21 0.00 -0.01 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