Gaussian 09 GINC-KIMIK2100 CBGUSER 000145928 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.0350999999999 0 1 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7312.inp" -scrdir="/scratch/" chk=000145928.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 14 13 6 7 15 11 14 5 6 8 7 10 9 11 12 16 13 17 14 18 19 13 20 21 1.8926 1.3754 1.3736 1.0107 1.3531 1.3521 1.4309 1.3955 1.4107 1.3944 1.4036 1.3996 1.3889 1.3993 1.0864 1.3975 1.0857 1.3885 1.0839 1.082 1.3928 1.0877 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 11 5 5 6 4 4 7 2 2 4 2 2 5 4 4 12 6 6 13 5 5 14 3 3 7 8 8 13 1 1 9 3 3 10 2 2 2 3 4 4 4 5 5 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 7 15 15 14 6 8 8 7 10 10 4 9 9 5 11 11 12 16 16 13 17 17 14 18 18 7 19 19 13 20 20 9 12 12 10 21 21 110.7264 124.5946 124.679 118.7884 107.3677 134.0753 118.557 107.2881 134.2878 118.4241 107.2321 130.0315 122.7364 107.3856 130.4689 122.1456 119.3594 120.7657 119.875 117.6262 120.6104 121.7634 116.3129 122.3222 121.3648 119.2466 117.2638 123.4896 120.7367 118.5714 120.6919 119.3937 119.6218 120.9844 125.0824 114.7477 120.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 6 6 15 15 14 14 11 11 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 2 2 4 4 2 2 5 5 4 4 16 16 6 6 17 17 5 5 18 18 8 8 20 20 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 6 7 7 7 7 11 11 14 14 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 4 9 4 9 5 11 5 11 7 19 10 21 7 10 7 10 2 9 2 9 12 16 12 16 2 11 2 11 14 18 14 18 13 17 13 17 3 19 3 19 13 20 13 20 1 12 1 12 3 21 3 21 1 9 1 9 -0.0018 179.9945 -179.9973 -0.001 0.0142 -179.9813 -179.9902 0.0142 0.0102 -179.99 -0.022 179.9916 0.0197 -179.9869 -179.9558 0.0375 -0.0111 179.9923 179.9689 -0.0277 179.9957 -0.008 0.0223 -179.9814 -0.0206 179.9754 179.9848 -0.0192 -179.9845 0.0112 0.0083 -179.996 -179.9866 0.0057 0.0091 -179.9985 -179.9951 0.0051 0.01 -179.9898 0.0008 -179.998 -179.9956 0.0057 179.9749 0.015 -0.0174 -179.9773 0.0123 179.9981 -179.9835 0.0023 -179.9797 -0.0199 0.019 179.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4511 LenP2D= 16019. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.97D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01883 0.01958 0.01994 0.02018 0.02029 0.02043 0.02089 0.02095 0.02108 0.02121 0.02134 0.02142 0.02146 0.02158 0.02203 0.02257 0.02266 0.02298 0.13481 0.16000 0.16000 0.16000 0.16000 0.16002 0.16134 0.17539 0.20744 0.22486 0.22704 0.23358 0.24506 0.24625 0.24928 0.24992 0.26663 0.35089 0.35223 0.35313 0.35331 0.35570 0.35781 0.38412 0.38651 0.41340 0.42353 0.43136 0.44323 0.45244 0.45764 0.45876 0.46220 0.47180 0.47749 0.49428 0.50254 0.53209 0.54233 RFO step: Lambda=-1.69052232D-05. 1 2 3 0.00162811 0.00000393 0.00000000 0.00000307 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.70513 2.65205 2.65561 1.92258 2.57382 2.59572 2.75393 2.72054 2.67329 2.71813 2.67234 2.66744 2.66917 2.66427 2.06869 2.65995 2.06723 2.67003 2.06833 2.07146 2.68507 2.06663 2.07002 1.90691 2.18942 2.18685 2.06910 1.86322 2.34029 2.07968 1.86562 2.35930 2.05827 1.89523 2.25453 2.13343 1.89381 2.28427 2.10510 2.08514 2.11085 2.08719 2.03579 2.12980 2.11760 2.05424 2.12693 2.10201 2.11080 2.03300 2.13939 2.09008 2.09964 2.09346 2.07032 2.07062 2.14225 2.16887 2.01062 2.10370 0.00000 3.14157 3.14154 -0.00008 -0.00003 -3.14155 -3.14157 0.00009 -0.00003 3.14156 0.00000 3.14157 -0.00004 -3.14156 -3.14153 0.00014 0.00003 -3.14154 3.14153 -0.00004 3.14149 -0.00010 0.00003 -3.14157 0.00004 3.14158 3.14158 -0.00007 3.14155 -0.00004 0.00004 -3.14156 -3.14153 0.00006 0.00004 -3.14156 3.14159 0.00000 0.00007 -3.14152 -0.00001 3.14159 3.14159 0.00000 -3.14156 -0.00002 0.00004 3.14157 0.00000 -3.14157 3.14159 0.00002 3.14154 0.00001 -0.00006 -3.14159 0.00080 -0.00051 -0.00038 0.00006 0.00017 0.00070 -0.00045 -0.00013 -0.00047 0.00011 -0.00027 0.00000 -0.00078 0.00009 0.00009 -0.00035 -0.00036 -0.00072 0.00002 0.00003 -0.00045 -0.00039 -0.00015 -0.00017 0.00005 0.00012 -0.00004 0.00002 -0.00027 0.00025 -0.00022 0.00011 0.00011 0.00018 -0.00011 -0.00007 0.00019 -0.00014 -0.00005 0.00010 -0.00009 -0.00002 -0.00058 0.00053 0.00005 0.00018 0.00017 -0.00034 0.00005 0.00022 -0.00027 -0.00071 0.00072 -0.00001 -0.00041 -0.00060 0.00101 -0.00025 0.00015 0.00010 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 0.00179 0.00049 0.00048 -0.00020 -0.00053 0.00063 0.00083 -0.00007 -0.00074 0.00028 -0.00136 -0.00014 0.00000 0.00019 0.00007 -0.00089 -0.00005 0.00015 0.00046 0.00046 -0.00067 -0.00006 -0.00025 0.00116 -0.00048 -0.00068 -0.00178 0.00002 0.00023 -0.00025 0.00063 0.00059 -0.00121 -0.00064 0.00022 0.00042 -0.00117 0.00094 0.00024 0.00106 -0.00046 -0.00061 -0.00166 0.00191 -0.00025 0.00112 -0.00047 -0.00065 0.00126 -0.00044 -0.00082 -0.00236 0.00325 -0.00089 -0.00102 -0.00177 0.00279 0.00038 -0.00047 0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00006 -0.00006 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00451 -0.00138 -0.00100 0.00034 0.00081 0.00136 -0.00164 -0.00002 -0.00082 0.00036 0.00017 0.00018 -0.00183 0.00017 0.00033 -0.00028 -0.00114 -0.00173 -0.00016 -0.00010 -0.00053 -0.00125 -0.00029 -0.00183 0.00059 0.00124 0.00126 0.00004 -0.00149 0.00145 -0.00128 0.00030 0.00098 0.00125 -0.00073 -0.00052 0.00182 -0.00117 -0.00066 -0.00002 -0.00030 0.00032 -0.00201 0.00219 -0.00018 0.00028 0.00175 -0.00203 -0.00037 0.00192 -0.00156 -0.00230 0.00264 -0.00034 -0.00146 -0.00195 0.00341 -0.00149 0.00110 0.00039 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00003 0.00003 -0.00004 0.00005 0.00005 -0.00003 0.00001 0.00009 0.00001 0.00002 -0.00007 -0.00006 -0.00006 0.00000 0.00000 0.00009 0.00008 0.00001 0.00000 -0.00008 -0.00002 -0.00002 0.00004 0.00007 0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00005 -0.00006 0.00006 0.00002 -0.00003 0.00004 -0.00001 0.00008 -0.00004 0.00008 -0.00004 0.00630 -0.00089 -0.00052 0.00014 0.00028 0.00199 -0.00080 -0.00009 -0.00156 0.00064 -0.00120 0.00004 -0.00183 0.00036 0.00040 -0.00116 -0.00119 -0.00158 0.00030 0.00036 -0.00120 -0.00131 -0.00054 -0.00067 0.00011 0.00056 -0.00052 0.00006 -0.00125 0.00119 -0.00066 0.00089 -0.00024 0.00061 -0.00051 -0.00010 0.00065 -0.00023 -0.00042 0.00104 -0.00076 -0.00028 -0.00367 0.00410 -0.00043 0.00139 0.00128 -0.00267 0.00089 0.00148 -0.00237 -0.00466 0.00589 -0.00124 -0.00248 -0.00372 0.00620 -0.00110 0.00063 0.00047 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00006 0.00004 0.00004 0.00000 0.00003 0.00007 -0.00001 -0.00005 -0.00013 -0.00005 -0.00005 0.00004 0.00004 0.00011 0.00009 -0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00007 0.00004 0.00002 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00001 -0.00007 -0.00008 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00005 -0.00002 0.00006 -0.00001 3.71143 2.65116 2.65509 1.92272 2.57410 2.59770 2.75313 2.72045 2.67173 2.71877 2.67115 2.66748 2.66734 2.66464 2.06909 2.65879 2.06605 2.66846 2.06863 2.07183 2.68387 2.06532 2.06948 1.90624 2.18954 2.18741 2.06858 1.86328 2.33904 2.08087 1.86496 2.36020 2.05803 1.89584 2.25402 2.13333 1.89446 2.28404 2.10468 2.08618 2.11010 2.08691 2.03212 2.13390 2.11717 2.05563 2.12821 2.09934 2.11169 2.03448 2.13701 2.08542 2.10554 2.09223 2.06783 2.06690 2.14845 2.16776 2.01125 2.10417 0.00001 3.14158 3.14156 -0.00006 0.00000 3.14158 -3.14154 0.00003 0.00001 -3.14158 -0.00001 -3.14158 0.00002 -3.14157 -3.14157 0.00002 -0.00002 3.14159 3.14157 0.00000 -3.14158 -0.00001 0.00000 3.14158 -0.00002 -3.14159 3.14158 0.00000 -3.14159 -0.00002 0.00000 3.14157 -3.14158 0.00002 -0.00001 3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00002 -3.14159 0.00001 0.00000 -3.14158 0.00000 3.14158 -3.14157 0.00000 -3.14159 -0.00001 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001010 0.000260 0.008988 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951801e-05 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 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 14 13 6 7 15 11 14 5 6 8 7 10 9 11 12 16 13 17 14 18 19 13 20 21 1.9607 1.4034 1.4053 1.0174 1.362 1.3736 1.4573 1.4396 1.4146 1.4384 1.4141 1.4115 1.4125 1.4099 1.0947 1.4076 1.0939 1.4129 1.0945 1.0962 1.4209 1.0936 1.0954 -DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001 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 6 6 7 11 5 5 6 4 4 7 2 2 4 2 2 5 4 4 12 6 6 13 5 5 14 3 3 7 8 8 13 1 1 9 3 3 10 2 2 2 3 4 4 4 5 5 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 7 15 15 14 6 8 8 7 10 10 4 9 9 5 11 11 12 16 16 13 17 17 14 18 18 7 19 19 13 20 20 9 12 12 10 21 21 109.2579 125.4446 125.2975 118.5508 106.7544 134.0887 119.1569 106.8919 135.1782 117.9299 108.5884 129.1749 122.2367 108.5074 130.8791 120.6135 119.47 120.943 119.587 116.642 122.0283 121.3297 117.6991 121.8644 120.4365 120.9399 116.4824 122.5777 119.7527 120.3007 119.9466 118.6204 118.6378 122.7417 124.2669 115.2 120.5331 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 15 15 6 6 15 15 14 14 11 11 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 2 2 4 4 2 2 5 5 4 4 16 16 6 6 17 17 5 5 18 18 8 8 20 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 6 7 7 7 7 11 11 14 14 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 4 9 4 9 5 11 5 11 7 19 10 21 7 10 7 10 2 9 2 9 12 16 12 16 2 11 2 11 14 18 14 18 13 17 13 17 3 19 3 19 13 20 13 20 1 12 1 12 3 21 3 21 1 9 1 -0.0002 179.9984 179.9968 -0.0045 -0.0015 180.0022 -179.9985 0.0052 -0.0018 -180.0017 -0.0002 -180.0012 -0.0026 -179.9983 -179.9961 0.0081 0.0017 180.003 179.9964 -0.0023 -180.0056 -0.0058 0.0014 180.0012 0.0025 -180.0007 179.9991 -0.0041 -180.0024 -0.0024 0.0022 180.0021 -179.9963 0.0036 0.0021 180.0021 -180.0001 -0.0001 0.004 180.0039 -0.0006 -180.0003 -180.0004 -0.0001 -179.9979 -0.0012 0.0022 -180.0012 -0.0001 180.001 -180.0001 0.0011 -180.0029 0.0005 -0.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.0350999999999 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365851 0.000000 8.697736 3.688573 0.000000 4.695607 2.230792 4.191019 0.000000 6.094424 2.230689 2.791888 1.430886 0.000000 4.147228 1.375424 4.587510 1.395499 2.277488 0.000000 6.407247 1.373628 2.365605 2.275476 1.394436 2.261842 0.000000 4.168205 3.557203 5.395386 1.410698 2.616433 2.412389 3.672620 0.000000 2.851539 2.515381 5.977564 2.453319 3.622217 1.399614 3.630451 2.827408 0.000000 7.287999 3.548817 2.431849 2.611962 1.403610 3.668084 2.403716 3.392272 4.977864 0.000000 7.766732 2.508442 1.353078 3.606861 2.436053 3.621791 1.388875 4.967523 4.953870 2.802138 0.000000 2.850910 4.120978 6.608546 2.425681 3.822672 2.763877 4.629296 1.399343 2.428334 4.758352 5.999931 0.000000 1.892627 3.721362 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-0.08591 0.02054 0.01328 -0.03754 -0.03185 -0.14262 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21248 0.79319 0.95615 1.36203 1.35753 0.17098 0.51292 0.54645 0.00977 0.02804 0.01929 1.15903 0.83116 0.82213 0.72164 0.97472 1.00446 1.18267 0.11765 0.18045 0.46041 1.15974 0.83038 0.89159 0.71592 1.16077 0.95032 0.82211 0.25709 -0.09853 0.28607 1.17420 0.81378 0.75029 0.42536 0.92043 0.92275 0.82788 -0.12260 -0.12414 0.22102 1.17423 0.81380 0.75447 0.38073 0.92931 0.92731 0.80864 -0.15254 -0.10586 0.22068 1.17427 0.81385 0.76498 0.26475 0.90726 0.89923 0.82036 -0.07173 -0.00897 0.19792 1.17424 0.81381 0.76315 0.28018 0.90227 0.91150 0.82989 -0.06636 -0.00805 0.20437 1.17436 0.81401 0.75231 0.54538 0.91849 0.94782 0.75638 0.07548 0.17400 0.23298 1.17425 0.81409 0.74362 0.52061 0.90269 0.94206 0.81784 -0.02255 0.18049 0.23147 1.17432 0.81399 0.75086 0.53821 0.92630 0.95099 0.76526 -0.00261 0.18044 0.23418 1.17428 0.81415 0.75624 0.49681 0.89241 0.94676 0.79553 0.18248 0.18111 0.22561 1.17432 0.81408 0.75117 0.51098 0.93104 0.91926 0.79304 0.04052 0.03336 0.23014 1.17443 0.81400 0.74743 0.65955 0.79362 0.95096 0.82652 -0.08721 0.06766 0.27563 1.17435 0.81417 0.76442 0.47916 0.95242 0.88608 0.77890 0.17348 0.11903 0.23122 0.49554 0.19045 0.51855 0.23501 0.51567 0.22669 0.51806 0.23971 0.52212 0.22197 0.51543 0.23457 0.52110 0.23296 -1.1885 -0.7260 0.0000 1.3927 -109.5434 -71.4391 -94.3131 1.5815 0.0057 -0.0014 -17.7782 20.3261 -2.5478 1.5815 0.0057 -0.0014 85.1135 -3.3510 0.0113 51.7433 24.3597 0.0075 47.6837 1.5316 0.0002 0.0094 -4967.6650 -570.0347 -108.5751 25.3562 0.0890 -73.2826 -0.0117 -0.0703 -0.0027 -808.9950 -823.6972 -148.9465 -0.0024 -0.0140 -19.9279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0350999999999 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.452172 0.000000 8.841009 3.764547 0.000000 4.771390 2.308728 4.269857 0.000000 6.194580 2.308032 2.846057 1.457317 0.000000 4.216120 1.403407 4.663357 1.439648 2.325071 0.000000 6.504485 1.405291 2.414183 2.326122 1.438374 2.290269 0.000000 4.247004 3.635822 5.478986 1.414646 2.644577 2.461357 3.728339 0.000000 2.910231 2.542587 6.065268 2.496600 3.678483 1.411549 3.670219 2.882111 0.000000 7.409942 3.626739 2.463456 2.654641 1.414144 3.729637 2.444218 3.444697 5.051303 0.000000 7.891982 2.562813 1.362005 3.670752 2.476525 3.677509 1.412462 5.034489 5.022938 2.820237 0.000000 2.921214 4.195438 6.701760 2.439549 3.862667 2.809817 4.689114 1.409873 2.482660 4.820639 6.077728 0.000000 1.960670 3.752947 6.924316 2.810955 4.236917 2.399094 4.642590 2.448447 1.407584 5.454221 6.050088 1.420876 0.000000 8.611928 4.136306 1.373594 3.850842 2.419436 4.651946 2.744702 4.812815 6.049201 1.412921 2.351618 6.157182 6.652561 0.000000 5.732231 1.017384 4.259128 3.290106 3.288817 2.158849 2.159203 4.559039 2.897248 4.546123 2.927223 4.944515 4.259296 4.873874 0.000000 5.090859 4.497815 5.657132 2.189100 2.993430 3.464053 4.306051 1.094705 3.976705 3.340228 5.469951 2.170302 3.439219 4.752883 5.472370 0.000000 3.019824 2.882694 6.620739 3.495321 4.519238 2.197042 4.211494 3.975998 1.093932 5.926512 5.445031 3.474091 2.186152 6.793406 2.847214 5.070536 0.000000 7.566221 4.505655 3.439985 3.027203 2.198170 4.331759 3.456524 3.366313 5.523199 1.094510 3.913481 4.774323 5.661100 2.181999 5.475964 2.916497 6.495978 0.000000 8.377856 2.925697 2.094794 4.530727 3.486211 4.243957 2.205444 5.933348 5.468010 3.915562 1.096171 6.857529 6.641363 3.327558 2.906596 6.463178 5.688825 5.008000 0.000000 3.007582 5.288363 7.642206 3.434683 4.797558 3.903180 5.732472 2.177056 3.462080 5.598231 7.102838 1.093611 2.183175 6.982205 6.032561 2.502158 4.362873 5.372595 7.917765 0.000000 9.573489 5.231714 2.089970 4.803015 3.423526 5.707604 3.838852 5.613981 7.091994 2.183774 3.315136 7.000536 7.613636 1.095409 5.958571 5.378950 7.867534 2.523890 4.180440 7.744052 0.000000 2.1764130 0.2074786 0.1894210 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4500 LenP2D= 15917. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.49D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -545.384058486302 -545.430470008844 -0.046411522542 -545.515035629331 -0.084565620487 -545.313024885940 0.202010743391 -545.523141657228 -0.210116771288 -545.545824857603 -0.022683200375 -545.545956742060 -0.000131884457 -545.545968318499 -0.000011576439 -545.545969059550 -0.000000741052 -545.545969404916 -0.000000345366 -545.545969419096 -0.000000014180 -545.545969422672 -0.000000003576 -545.545969422848 -0.000000000176 -545.545969422848 0.000000000000 -545.545969422848 0.000000000000 -545.545969423 15 5.349428326931e+02 -2.794402690831e+03 9.481419031995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75081062. IVT= 92837 IEndB= 92837 NGot= 2818572288 MDV= 2745389357 LenX= 2745389357 LenY= 2745364891 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.67597339e-01 -2.85642862e-01 1.59752803e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.024441108 -0.004959390 0.000006339 -0.006158271 -0.038237578 -0.000003514 0.012600272 -0.015841334 0.000012213 -0.010115250 0.034745937 -0.000010286 0.003638622 0.034761446 -0.000016042 -0.013234037 -0.012480096 0.000010704 0.003187796 -0.017868209 0.000013598 0.006140241 0.000061135 0.000029433 -0.001612293 -0.010524146 0.000007758 -0.010506152 0.002254347 -0.000002283 0.010546949 0.003024168 0.000002299 0.001278855 0.024578726 0.000000753 0.013291404 -0.011550343 -0.000032070 0.014984639 0.013408699 -0.000018364 0.000048391 -0.006538341 -0.000001643 0.001091556 0.005710867 -0.000002474 -0.003605935 -0.005072259 0.000002152 -0.000674450 0.006734298 0.000004626 0.002609218 -0.008938295 -0.000006241 -0.004329286 0.001872088 0.000000215 0.005258838 0.004858279 0.000002828 0.038237578 0.011092400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.556787180351 -545.556855303884 -0.000068123532 -545.556842736840 0.000012567044 -545.556860577991 -0.000017841151 -545.556861049133 -0.000000471142 -545.556861094890 -0.000000045757 -545.556861101407 -0.000000006517 -545.556861101572 -0.000000000164 -545.556861101650 -0.000000000078 -545.556861101656 -0.000000000006 -545.556861102 10 5.340391774112e+02 -2.769392208139e+03 9.361822131532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75081062. IVT= 92837 IEndB= 92837 NGot= 2818572288 MDV= 2745389357 LenX= 2745389357 LenY= 2745364891 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= 12090 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.063979 -14.001726 -9.974819 -9.971343 -9.963957 -9.944425 -9.934799 -9.934195 -9.934146 -9.931903 -9.930984 -9.926096 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1.439292 1.262444 1.150012 1.291892 1.374173 1.312364 1.463886 1.343792 1.756733 1.346433 1.812655 1.348895 2.238215 1.385835 2.118432 1.576586 1.458280 2.349225 2.005587 1.459359 1.968276 2.180753 1.834291 1.535900 2.376703 2.196738 1.916093 1.240093 1.433673 2.460773 1.378956 1.920405 1.549024 2.256570 2.429817 2.004862 2.779617 2.901977 2.223825 2.896362 2.911776 2.034542 2.100538 2.404968 2.529809 2.074988 2.454859 2.901474 2.273680 2.641680 2.531804 2.756216 2.825865 2.894289 2.848169 2.926090 2.898897 2.845657 2.786963 2.892463 2.767122 2.681045 2.793576 2.810708 2.891741 2.808922 2.816954 2.889910 3.951038 3.648566 3.380528 57.405569 57.403568 57.403638 57.407553 57.405464 57.403725 57.396965 57.396039 57.399990 57.388715 57.381674 80.071589 80.069823 5.340391774112D+02 PT396.100S 2017-07-21T09:57:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br N N C C C C C C C C C C C H H H H H H H 0.031162 -0.454322 0.024534 0.191036 0.249212 0.238060 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-0.02445 -0.02042 -0.03538 -0.03907 -0.00001 0.00525 0.02392 -0.00001 0.00877 -0.00058 0.08683 0.00006 -0.07954 -0.08466 0.02592 0.00000 0.00000 0.10568 0.00000 0.05323 0.00000 0.11918 0.02024 0.00006 0.03832 -0.00864 0.12400 0.01773 0.00817 0.00002 -0.02566 -0.00318 -0.03113 -0.00013 -0.09963 0.03067 0.08572 0.15690 0.07789 -0.02982 -0.09557 0.15927 0.01333 -0.11023 0.00126 -0.06013 0.07907 -0.03132 0.92075 -0.21755 0.33396 -0.65663 -0.09499 -0.50498 -0.48490 -0.02413 0.25182 -0.61054 0.03964 0.01978 -0.00781 0.01400 -0.00842 -0.00155 -0.00564 -0.00312 0.00199 0.00407 -0.00564 0.00474 -0.00328 0.01843 0.00084 0.00217 0.00064 0.00164 -0.00154 0.00090 -0.00028 0.00055 0.00168 0.00263 0.00087 0.00083 0.00183 -0.01003 -0.00068 -0.00679 -0.00051 0.00423 0.00295 -0.00309 -0.00560 -0.00891 -0.00260 0.01294 0.00761 0.00248 -0.03628 -0.01641 0.01399 -0.04342 -0.03039 0.00228 0.00001 0.05495 0.08430 0.00029 0.10915 0.03648 -0.10818 -0.00005 0.00001 0.00000 0.00023 0.00000 0.00000 -0.15067 -0.00052 0.00000 0.01191 -0.00002 0.00001 0.00001 0.01617 0.03835 0.00000 -0.02552 0.00001 0.22353 -0.20400 -0.00013 -0.59489 -0.26124 -0.01294 0.02087 0.08352 0.41566 -0.60400 0.19975 -0.60693 0.52362 -0.25005 -0.72145 0.00007 0.45258 -0.90786 -0.64526 -0.00004 -0.08538 -0.00054 0.86651 -0.00023 -0.27097 0.00006 -0.17273 0.38027 -1.01949 -0.00508 0.00022 0.48870 1.02035 -0.00022 1.05905 0.15528 1.15232 0.00046 -0.58257 -0.21576 -0.47739 -0.00001 -0.00014 0.67656 0.00018 1.54035 -0.00016 2.14031 -0.83665 0.00278 1.26294 0.17558 1.66964 1.40421 0.40460 0.00026 -0.33974 -0.16089 -0.40643 0.22727 -0.98546 -0.78666 -0.17099 -0.66774 -1.15192 0.09942 -0.13977 -0.71486 -0.36357 0.56705 0.12182 -0.36861 0.25811 -0.66511 -2.59461 0.46531 -1.51787 1.49960 0.78676 1.29119 1.62335 -0.02090 -1.35800 2.32703 -0.27072 -0.12558 -0.00706 -0.04063 0.10363 -0.00287 0.02065 0.08691 0.04407 -0.05382 0.03754 -0.04963 -0.02294 -0.13874 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21421 0.78476 0.94544 1.35773 1.35677 0.18593 0.52567 0.55724 0.00938 0.02808 0.02063 1.15908 0.83118 0.81936 0.74659 0.95914 0.99316 1.17800 0.14797 0.18300 0.46715 1.15980 0.83033 0.89408 0.73585 1.14716 0.94261 0.82035 0.25825 -0.08465 0.28943 1.17427 0.81384 0.74790 0.46208 0.90749 0.90602 0.82140 -0.12742 -0.12431 0.22645 1.17430 0.81387 0.75221 0.42511 0.91625 0.91040 0.79876 -0.15507 -0.11370 0.22629 1.17435 0.81391 0.76291 0.31527 0.89228 0.88024 0.81193 -0.07755 -0.02599 0.20490 1.17433 0.81389 0.75956 0.33799 0.88640 0.88924 0.81842 -0.07576 -0.00741 0.21289 1.17437 0.81403 0.75189 0.55477 0.91247 0.94346 0.75683 0.07188 0.16334 0.23599 1.17428 0.81411 0.74445 0.53460 0.89566 0.93816 0.81309 -0.01589 0.17515 0.23600 1.17436 0.81402 0.74981 0.55753 0.91399 0.94328 0.76357 -0.00896 0.17396 0.24113 1.17433 0.81417 0.75609 0.50856 0.88141 0.93821 0.79014 0.18175 0.16796 0.23159 1.17437 0.81412 0.75184 0.52649 0.92514 0.90689 0.78793 0.04104 0.04656 0.23584 1.17454 0.81401 0.74985 0.66452 0.76168 0.93733 0.81835 -0.03463 0.03817 0.27085 1.17441 0.81420 0.76446 0.49653 0.93998 0.87504 0.77127 0.16911 0.11199 0.23681 0.49056 0.19353 0.51409 0.24011 0.51082 0.22915 0.51345 0.25056 0.51597 0.23678 0.51190 0.23854 0.51583 0.24283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br N N C C C C C C C C C C C H H H H H H H 0.014150 -0.484637 0.006781 0.192288 0.251588 0.247762 0.190447 -0.379041 -0.309612 -0.322700 -0.444207 -0.210215 -0.194671 -0.353820 0.315909 0.245799 0.260032 0.235996 0.247250 0.249559 0.241340 0.00000 -3.85473505e-01 -2.56658748e-01 3.79128675e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9798 -0.6524 0.0001 1.1771 -110.6317 -70.8891 -95.1991 1.7495 -0.0002 -0.0006 -18.3918 21.3509 -2.9591 1.7495 -0.0002 -0.0006 95.3480 -3.7172 0.0132 52.6037 26.9230 0.0049 48.9033 1.7670 0.0042 0.0017 -5149.9486 -584.2236 -110.5919 26.1108 -0.0624 -77.6980 -0.0003 -0.0615 0.0049 -832.4193 -854.8511 -154.3870 0.0000 -0.0169 -21.6444 0 -545.5568611 8.997E-9 5.273E-4 -13.6738342,15.8738476,-2.2000134,1.3007403,-0.0001298,-0.0004302 C01 [X(C11H7Br1N2)] -0.3854735 -0.2566587 0.0000379 @ -0.000796321 -0.000107282 -0.000001261 -0.000039459 0.000232874 0.000002630 0.000127772 -0.000559450 -0.000001963 -0.000180924 -0.000038050 -0.000009334 -0.000072273 0.000586436 0.000009826 0.000635944 0.000323663 0.000000416 0.000108504 -0.000463337 -0.000006918 0.000552221 -0.000894545 0.000001869 -0.000615048 -0.001059776 -0.000000233 0.000133805 -0.000798776 -0.000001551 -0.000589188 0.000236548 0.000002001 -0.001172382 0.000896067 -0.000000847 0.002574080 0.000501665 0.000004670 -0.000480225 0.001344139 0.000002191 -0.000038013 -0.000061986 -0.000000687 0.000060734 0.000078035 -0.000000210 -0.000104611 0.000413519 -0.000000720 0.000239047 0.000064668 -0.000000400 -0.000218623 -0.000094515 0.000001103 0.000004559 -0.000523339 0.000000163 -0.000129598 -0.000076559 -0.000000745 240.0350999999999 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000145928 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H7BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.0350999999999 0 1 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18605.inp" -scrdir="/scratch/" chk=000145928-Freq.chk nprocshared=8 mem=21GB #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 000145928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002553 0.000521 0.009219 0.002284 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.023602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.6139340092 155 359 155 47 47 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 21 21 21 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 0 240.0350999999999 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.452172 0.000000 8.841009 3.764547 0.000000 4.771391 2.308728 4.269857 0.000000 6.194580 2.308032 2.846056 1.457317 0.000000 4.216120 1.403407 4.663357 1.439648 2.325071 0.000000 6.504486 1.405290 2.414183 2.326123 1.438374 2.290269 0.000000 4.247004 3.635823 5.478986 1.414646 2.644577 2.461357 3.728339 0.000000 2.910232 2.542586 6.065268 2.496601 3.678483 1.411549 3.670219 2.882112 0.000000 7.409942 3.626739 2.463455 2.654640 1.414143 3.729637 2.444217 3.444697 5.051303 0.000000 7.891983 2.562813 1.362005 3.670752 2.476525 3.677510 1.412462 5.034490 5.022938 2.820237 0.000000 2.921214 4.195438 6.701759 2.439549 3.862667 2.809816 4.689114 1.409874 2.482660 4.820639 6.077729 0.000000 1.960670 3.752947 6.924316 2.810955 4.236917 2.399093 4.642590 2.448447 1.407585 5.454221 6.050089 1.420876 0.000000 8.611928 4.136306 1.373594 3.850842 2.419436 4.651946 2.744702 4.812815 6.049201 1.412921 2.351619 6.157182 6.652561 0.000000 5.732232 1.017384 4.259128 3.290106 3.288817 2.158850 2.159203 4.559039 2.897248 4.546123 2.927223 4.944516 4.259296 4.873874 0.000000 5.090860 4.497816 5.657132 2.189100 2.993430 3.464053 4.306051 1.094705 3.976705 3.340228 5.469951 2.170303 3.439219 4.752883 5.472371 0.000000 3.019824 2.882695 6.620739 3.495322 4.519238 2.197042 4.211495 3.975999 1.093933 5.926512 5.445032 3.474090 2.186152 6.793407 2.847215 5.070537 0.000000 7.566221 4.505655 3.439985 3.027203 2.198170 4.331759 3.456524 3.366313 5.523199 1.094511 3.913481 4.774323 5.661100 2.181999 5.475964 2.916497 6.495978 0.000000 8.377857 2.925697 2.094795 4.530728 3.486211 4.243958 2.205445 5.933349 5.468010 3.915562 1.096171 6.857530 6.641364 3.327558 2.906596 6.463178 5.688826 5.008000 0.000000 3.007583 5.288363 7.642206 3.434683 4.797558 3.903179 5.732472 2.177056 3.462080 5.598231 7.102839 1.093611 2.183175 6.982205 6.032562 2.502159 4.362873 5.372595 7.917765 0.000000 9.573490 5.231714 2.089970 4.803015 3.423526 5.707604 3.838852 5.613981 7.091994 2.183774 3.315136 7.000537 7.613637 1.095409 5.958571 5.378950 7.867535 2.523890 4.180440 7.744052 0.000000 C11H7BrN2 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 0 240.0350999999999 AuxInfo=1/0/N:12,8,10,14,9,11,13,4,5,6,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:21BrNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s6;s5;s3s7;s8;s1s9s12;s3s10;s2;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1764128 0.2074786 0.1894210 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= 4753 NPrTT= 24390 LenC2= 4500 LenP2D= 15917. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.49D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -545.410403253914 -545.443211014590 -0.032807760675 -545.519579705077 -0.076368690487 -545.251613811100 0.267965893977 -545.525876087168 -0.274262276068 -545.556612454901 -0.030736367733 -545.556812491392 -0.000200036492 -545.556855261342 -0.000042769949 -545.556856260953 -0.000000999611 -545.556856898056 -0.000000637103 -545.556856923509 -0.000000025454 -545.556856928423 -0.000000004914 -545.556856928759 -0.000000000336 -545.556856928782 -0.000000000023 -545.556856928782 -0.000000000001 -545.556856929 15 5.340392770719e+02 -2.769392381205e+03 9.361823131953e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081314. IVT= 93089 IEndB= 93089 NGot= 2818572288 MDV= 2745389105 LenX= 2745389105 LenY= 2745364639 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571919 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994748. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 7.69D-15 1.52D-09 XBig12= 7.08D+02 1.92D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.69D-15 1.52D-09 XBig12= 1.37D+02 1.83D+00. 63 vectors produced by pass 2 Test12= 7.69D-15 1.52D-09 XBig12= 1.77D+00 2.29D-01. 63 vectors produced by pass 3 Test12= 7.69D-15 1.52D-09 XBig12= 2.67D-03 7.75D-03. 56 vectors produced by pass 4 Test12= 7.69D-15 1.52D-09 XBig12= 5.48D-07 7.36D-05. 13 vectors produced by pass 5 Test12= 7.69D-15 1.52D-09 XBig12= 3.35D-11 7.41D-07. 2 vectors produced by pass 6 Test12= 7.69D-15 1.52D-09 XBig12= 3.22D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.614 0.333 138.935 0.005 -0.001 54.075 511.526 -4.147 318.888 0.011 -0.005 79.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.300S 2017-07-21T09:59:18.000+02:00 -14.06398 -14.00172 -9.97481 -9.97134 -9.96395 -9.94442 -9.93480 -9.93419 -9.93414 -9.93190 -9.93098 -9.92609 -9.92342 -0.92295 -0.86208 -0.80543 -0.76301 -0.74227 -0.70680 -0.68623 -0.68122 -0.61318 -0.57930 -0.56771 -0.54521 -0.51117 -0.48124 -0.46920 -0.44145 -0.42766 -0.41465 -0.41306 -0.40812 -0.40455 -0.37083 -0.35203 -0.35167 -0.33132 -0.32629 -0.32535 -0.29325 -0.26258 -0.26170 -0.25028 -0.21634 -0.20572 -0.20534 -0.08583 -0.05342 -0.05258 -0.03241 -0.02382 0.03449 0.04060 0.04814 0.05575 0.07860 0.08545 0.09742 0.11275 0.11983 0.12349 0.13287 0.14286 0.15189 0.16925 0.17658 0.18474 0.19935 0.21017 0.22600 0.22813 0.24985 0.25810 0.26928 0.27751 0.28063 0.29967 0.29999 0.32147 0.32486 0.32758 0.33252 0.33851 0.34812 0.35689 0.36367 0.36520 0.37811 0.37979 0.38190 0.38702 0.39829 0.40739 0.41287 0.41347 0.43074 0.43774 0.44431 0.46072 0.47001 0.47357 0.49511 0.52269 0.53358 0.56160 0.57173 0.57277 0.59501 0.61389 0.61697 0.63019 0.64245 0.66881 0.69548 0.72764 0.75956 0.79252 0.80583 0.82336 0.86106 0.87620 0.90676 0.92429 0.95479 0.96348 0.96987 0.98448 0.99394 1.07104 1.09382 1.12969 1.15012 1.16476 1.19906 1.22492 1.27396 1.34891 1.39739 1.46323 1.47729 7.55902 22.25483 22.44379 22.50993 22.53659 22.56037 22.59365 22.65211 22.67197 22.68569 22.72768 22.77604 31.49634 31.50556 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 Br N N C C C C C C C C C C C H H H H H H H 0.014137 -0.484641 0.006742 0.192261 0.251522 0.247800 0.190540 -0.379017 -0.309594 -0.322700 -0.444232 -0.210200 -0.194712 -0.353748 0.315911 0.245793 0.260012 0.235988 0.247246 0.249553 0.241337 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 Br N N C C C C C C C C C C C 0.014137 -0.168730 0.006742 0.192261 0.251522 0.247800 0.190540 -0.133224 -0.049582 -0.086712 -0.196985 0.039354 -0.194712 -0.112411 0.00000 -3.96348739e-01 -2.39415503e-01 3.82617619e-05 2.73613775e+02 3.33405988e-01 1.38934540e+02 5.12882461e-03 -8.10967614e-04 5.40754446e+01 0.0004 0.0005 0.0006 2.9837 4.1463 10.9210 58.9494 133.2943 141.0822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.9356 133.2939 141.0807 181.8504 212.8180 293.1090 297.0037 328.3802 429.7436 445.2517 466.5308 515.1173 517.7932 568.0017 594.0861 601.7379 627.5049 690.3823 738.1195 742.3445 774.6928 819.1617 835.8477 848.0695 862.2651 876.6282 895.1684 954.3557 955.0058 992.4894 1019.9259 1050.3730 1129.0104 1169.5769 1211.4483 1228.0200 1242.8388 1270.3261 1309.6546 1329.7825 1346.0998 1384.2773 1423.8011 1443.5742 1460.4225 1470.2030 1561.0699 1573.2940 1595.3872 1629.4602 3122.6705 3137.4008 3148.0186 3159.0206 3162.1964 3174.2325 3612.1818 9.3037 8.1924 4.3979 5.7182 12.3568 6.1067 4.4424 5.2494 3.0351 3.1472 7.7992 4.3042 1.1208 7.3096 5.1479 4.6250 7.9703 7.5438 3.6165 5.6717 2.8558 1.5240 1.5290 5.8267 1.4960 5.8557 1.4366 1.4132 1.3534 4.4208 2.6129 2.0601 1.7154 1.9001 2.0388 1.3504 3.0646 1.7111 2.6652 2.7036 1.7426 5.0780 2.9844 2.1574 4.0031 3.8030 7.1226 7.7258 6.5478 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