Gaussian 09 GINC-KIMIK2067 CBGUSER 000258219 EM64L-G09RevD.01 22-Feb-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 294.0592999999998 0 1 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28582.inp" -scrdir="/scratch/" chk=000258219.chk nprocshared=4 mem=3GB #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 000258219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 15 6 18 8 5 8 19 6 9 10 8 11 12 13 20 14 21 15 22 16 23 14 24 25 17 17 26 27 28 29 30 1.9098 1.3847 1.4472 1.2162 1.4297 1.4024 1.0274 1.4308 1.3969 1.3909 1.504 1.4006 1.4008 1.4029 1.0974 1.404 1.0854 1.3963 1.0924 1.3982 1.0924 1.3915 1.0891 1.0889 1.3977 1.3988 1.0905 1.0916 1.094 1.0979 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 8 4 4 6 2 2 5 8 8 11 3 3 4 5 5 13 6 6 14 7 7 15 7 7 16 9 9 14 10 10 13 1 1 11 12 12 17 15 15 16 2 2 2 28 28 29 2 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 19 19 6 9 9 5 10 10 11 12 12 4 7 7 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 11 17 17 17 26 26 16 27 27 28 29 30 29 30 30 117.6659 125.4049 115.1141 119.4752 117.7464 123.8341 118.4194 112.9427 125.7025 121.3547 120.6748 118.5523 120.739 123.5131 123.2759 113.2053 120.1181 120.0275 119.8543 118.9426 121.3815 119.6759 118.5368 120.5375 120.9215 119.7007 119.9058 120.3905 120.7224 119.03 120.2476 120.4427 119.274 120.2833 119.1099 119.2593 121.6307 120.3305 119.9025 119.7663 119.058 120.7897 120.1518 110.2635 101.7301 110.263 111.0776 111.9955 111.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 18 18 6 6 6 8 8 19 19 5 5 19 19 4 4 9 9 4 4 6 6 2 2 5 5 11 11 12 12 8 8 12 12 8 8 11 11 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 1 1 11 11 12 12 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 18 18 18 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 5 10 28 29 30 6 9 6 9 3 7 3 7 2 10 2 10 13 20 13 20 14 21 14 21 3 4 3 4 15 22 15 22 16 23 16 23 14 24 14 24 13 25 13 25 1 17 1 17 17 26 17 26 10 25 10 25 16 27 16 27 15 27 15 27 179.9855 -0.0502 -62.1178 179.9651 62.0678 -179.9471 0.1639 -0.8385 179.2725 1.2773 -179.5706 -177.7956 1.3565 0.036 -179.9301 179.9312 -0.0349 179.9011 -0.0831 0.0128 -179.9715 -179.9346 0.0444 0.027 -179.994 -121.4329 59.4127 56.4646 -122.6898 178.5374 -0.7226 0.6862 -178.5738 -178.6554 0.7188 -0.7594 178.6148 0.0166 -179.9755 -179.9991 0.0088 0.0031 179.9904 -179.9763 0.011 179.7391 -0.199 -1.0038 179.058 0.3359 -179.9708 -179.0352 0.6581 -0.025 179.9879 179.967 -0.0202 179.8502 0.0929 -0.2117 -179.969 0.1426 179.9014 -179.5511 0.2077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 44059 LenC2= 7720 LenP2D= 25211. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.63D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.01067 0.01263 0.01448 0.01528 0.01715 0.01767 0.01885 0.01897 0.01979 0.02061 0.02090 0.02092 0.02104 0.02107 0.02109 0.02110 0.02119 0.02122 0.02127 0.02136 0.02140 0.02163 0.02290 0.04615 0.10040 0.10606 0.14777 0.15604 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16096 0.16397 0.18071 0.21945 0.22000 0.22217 0.22658 0.23253 0.23545 0.23864 0.24536 0.24924 0.25000 0.25375 0.26184 0.28369 0.31244 0.33637 0.33930 0.34314 0.34353 0.34515 0.34563 0.34624 0.34759 0.34915 0.34963 0.35245 0.35618 0.39005 0.39880 0.41581 0.41685 0.42029 0.42936 0.43341 0.43470 0.45190 0.45572 0.45993 0.46217 0.46393 0.46580 0.48188 0.48584 0.50541 0.83107 RFO step: Lambda=-3.63072756D-07. 1 2 0.00115872 0.00000065 0.00000146 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.71707 2.66761 2.76614 2.40272 2.67806 2.62541 1.93610 2.70382 2.67388 2.65922 2.85761 2.68541 2.67887 2.67286 2.06218 2.67703 2.06737 2.66024 2.06884 2.66307 2.06778 2.66577 2.06901 2.06944 2.66414 2.67476 2.06913 2.06667 2.09111 2.07829 2.09123 2.05788 2.23715 1.97307 2.07242 2.01672 2.18640 2.08006 1.98661 2.18491 2.11167 2.15187 2.04587 2.08506 2.15786 2.11232 2.01292 2.08859 2.07218 2.12241 2.08159 2.10842 2.09318 2.07913 2.12324 2.07999 2.10102 2.06000 2.12213 2.10778 2.08029 2.09511 2.09668 2.08534 2.10117 2.07453 2.07915 2.12944 2.10515 2.09666 2.08138 2.06635 2.10635 2.11044 1.93651 1.83901 1.93696 1.91656 1.91682 1.91664 3.13851 -0.00512 -1.06409 -3.13739 1.07217 3.14073 0.00179 -0.03695 3.10730 0.06326 -3.09209 -3.04047 0.08738 0.00261 -3.13704 -3.14147 0.00207 3.13580 -0.00860 -0.00305 3.13573 -3.13975 0.00088 -0.00033 3.14030 -2.78354 0.37142 0.32778 -2.80045 3.13084 0.03342 0.02016 -3.07726 -3.13434 -0.00094 -0.02181 3.11159 0.00237 -3.14083 -3.13633 0.00365 -0.00040 -3.14128 -3.14104 0.00127 -3.13526 -0.00529 -0.03673 3.09324 0.00832 -3.13510 -3.12478 0.01498 -0.00062 3.14025 -3.14059 0.00028 3.12182 -0.00985 -0.00812 -3.13980 0.00660 3.13825 -3.13318 -0.00153 0.00002 0.00009 0.00003 0.00006 0.00002 -0.00003 0.00001 0.00015 -0.00002 -0.00004 -0.00007 -0.00010 -0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00005 0.00002 -0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 0.00002 -0.00008 0.00008 -0.00005 -0.00003 0.00008 -0.00007 -0.00001 -0.00010 0.00003 0.00007 0.00018 -0.00008 -0.00009 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00006 0.00012 -0.00001 0.00003 0.00000 0.00006 -0.00005 -0.00023 0.00003 -0.00008 -0.00008 0.00001 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00007 0.00000 -0.00007 0.00007 0.00015 -0.00006 -0.00010 0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00003 -0.00006 0.00005 0.00004 0.00007 -0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00004 -0.00014 0.00018 0.00000 -0.00006 0.00005 0.00000 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00016 0.00003 -0.00001 -0.00001 0.00002 -0.00029 -0.00009 -0.00034 -0.00014 0.00051 0.00006 0.00057 0.00011 0.00053 0.00034 0.00035 0.00016 -0.00043 -0.00049 -0.00023 -0.00029 -0.00020 -0.00016 0.00001 0.00005 -0.00154 -0.00111 -0.00062 -0.00019 0.00040 0.00033 -0.00054 -0.00061 -0.00023 -0.00044 0.00066 0.00046 0.00014 0.00008 0.00020 0.00014 -0.00010 0.00003 -0.00015 -0.00001 -0.00010 0.00015 -0.00004 0.00021 -0.00039 -0.00021 -0.00018 0.00001 0.00003 -0.00011 0.00009 -0.00005 0.00037 0.00006 0.00012 -0.00019 0.00000 0.00031 -0.00018 0.00013 0.00010 0.00012 0.00007 -0.00004 -0.00012 -0.00005 -0.00003 0.00034 -0.00011 -0.00002 0.00012 -0.00023 0.00003 0.00004 -0.00002 0.00001 0.00009 0.00015 0.00009 -0.00011 0.00004 0.00001 0.00003 -0.00001 -0.00012 0.00015 0.00001 0.00000 0.00010 0.00000 0.00011 -0.00007 -0.00001 0.00017 -0.00015 0.00025 -0.00023 -0.00003 0.00025 -0.00019 -0.00006 -0.00002 -0.00013 0.00014 0.00046 -0.00029 -0.00017 0.00002 0.00012 -0.00013 0.00005 -0.00004 -0.00001 -0.00009 0.00047 -0.00038 -0.00010 0.00015 -0.00006 0.00005 -0.00022 0.00017 -0.00003 -0.00011 0.00014 -0.00017 0.00008 0.00009 0.00009 0.00000 -0.00008 -0.00012 -0.00002 0.00014 -0.00004 0.00021 -0.00011 0.00006 -0.00020 0.00009 -0.00043 -0.00004 -0.00001 -0.00019 -0.00036 0.00053 0.00085 0.00071 0.00103 -0.00049 -0.00050 -0.00068 -0.00070 0.00008 -0.00029 -0.00022 -0.00059 0.00015 0.00056 0.00048 0.00089 -0.00024 -0.00009 0.00018 0.00033 -0.00106 -0.00105 -0.00115 -0.00114 -0.00062 -0.00038 -0.00053 -0.00029 0.00041 -0.00022 0.00033 -0.00030 0.00002 -0.00016 -0.00039 -0.00057 0.00034 0.00021 0.00019 0.00006 0.00060 0.00035 0.00039 0.00014 0.00007 0.00005 0.00072 0.00070 -0.00044 -0.00031 -0.00026 -0.00013 -0.00021 -0.00036 0.00004 -0.00011 -0.00025 -0.00010 -0.00023 -0.00008 0.00006 0.00015 0.00007 0.00001 0.00001 -0.00006 0.00000 0.00034 -0.00005 -0.00007 -0.00011 -0.00020 -0.00005 -0.00004 -0.00001 -0.00006 0.00003 0.00010 0.00006 -0.00014 0.00001 -0.00004 0.00000 -0.00004 -0.00012 0.00011 0.00000 -0.00002 0.00004 -0.00001 0.00004 0.00000 0.00014 0.00011 -0.00025 0.00027 -0.00019 -0.00007 0.00027 -0.00024 -0.00003 -0.00008 -0.00008 0.00018 0.00052 -0.00034 -0.00019 0.00002 0.00008 -0.00010 0.00003 -0.00002 -0.00001 -0.00014 0.00033 -0.00020 -0.00009 0.00009 -0.00001 0.00005 -0.00016 0.00011 0.00001 -0.00010 0.00009 -0.00015 0.00005 0.00010 0.00007 0.00000 -0.00007 -0.00010 0.00000 0.00010 -0.00001 0.00023 -0.00012 0.00003 -0.00019 0.00006 -0.00059 -0.00001 -0.00002 -0.00019 -0.00034 0.00024 0.00076 0.00037 0.00089 0.00002 -0.00044 -0.00012 -0.00058 0.00061 0.00006 0.00013 -0.00043 -0.00028 0.00006 0.00025 0.00060 -0.00044 -0.00025 0.00018 0.00038 -0.00261 -0.00216 -0.00177 -0.00132 -0.00022 -0.00005 -0.00107 -0.00090 0.00019 -0.00065 0.00099 0.00015 0.00016 -0.00008 -0.00019 -0.00043 0.00024 0.00024 0.00005 0.00005 0.00050 0.00051 0.00035 0.00036 -0.00033 -0.00016 0.00054 0.00070 -0.00041 -0.00042 -0.00017 -0.00018 0.00016 -0.00030 0.00016 -0.00031 -0.00025 0.00021 -0.00041 0.00005 3.71714 2.66776 2.76621 2.40273 2.67806 2.62535 1.93610 2.70416 2.67383 2.65915 2.85750 2.68521 2.67882 2.67282 2.06217 2.67697 2.06740 2.66034 2.06891 2.66293 2.06779 2.66573 2.06901 2.06941 2.66402 2.67487 2.06913 2.06665 2.09115 2.07828 2.09126 2.05789 2.23729 1.97319 2.07217 2.01699 2.18620 2.07999 1.98688 2.18466 2.11164 2.15179 2.04578 2.08524 2.15838 2.11198 2.01274 2.08861 2.07226 2.12231 2.08161 2.10841 2.09317 2.07899 2.12356 2.07979 2.10093 2.06010 2.12212 2.10783 2.08013 2.09522 2.09669 2.08524 2.10126 2.07438 2.07920 2.12954 2.10522 2.09665 2.08131 2.06625 2.10636 2.11054 1.93650 1.83925 1.93684 1.91660 1.91663 1.91670 3.13792 -0.00513 -1.06411 -3.13759 1.07182 3.14097 0.00255 -0.03658 3.10819 0.06328 -3.09253 -3.04058 0.08679 0.00322 -3.13699 -3.14134 0.00164 3.13552 -0.00854 -0.00280 3.13633 -3.14019 0.00063 -0.00015 3.14067 -2.78614 0.36925 0.32602 -2.80177 3.13062 0.03337 0.01909 -3.07816 -3.13415 -0.00158 -0.02082 3.11175 0.00253 -3.14091 -3.13652 0.00322 -0.00016 -3.14103 -3.14099 0.00132 -3.13476 -0.00478 -0.03638 3.09360 0.00800 -3.13526 -3.12424 0.01569 -0.00103 3.13983 -3.14076 0.00010 3.12198 -0.01016 -0.00796 -3.14010 0.00635 3.13847 -3.13359 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000036 0.006037 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.455869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 15 6 18 8 5 8 19 6 9 10 8 11 12 13 20 14 21 15 22 16 23 14 24 25 17 17 26 27 28 29 30 1.967 1.4116 1.4638 1.2715 1.4172 1.3893 1.0245 1.4308 1.415 1.4072 1.5122 1.4211 1.4176 1.4144 1.0913 1.4166 1.094 1.4077 1.0948 1.4092 1.0942 1.4107 1.0949 1.0951 1.4098 1.4154 1.0949 1.0936 1.1066 1.0998 1.1066 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 8 4 4 6 2 2 5 8 8 11 3 3 4 5 5 13 6 6 14 7 7 15 7 7 16 9 9 14 10 10 13 1 1 11 12 12 17 15 15 16 2 2 2 28 28 29 2 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 19 19 6 9 9 5 10 10 11 12 12 4 7 7 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 11 17 17 17 26 26 16 27 27 28 29 30 29 30 30 117.9081 128.1794 113.0488 118.741 115.5498 125.2713 119.1787 113.8243 125.186 120.9897 123.2929 117.2196 119.4651 123.6362 121.0271 115.3319 119.6674 118.727 121.6054 119.2661 120.8037 119.9302 119.1253 121.6524 119.1746 120.3798 118.0296 121.5889 120.7671 119.1921 120.0408 120.1308 119.4809 120.3883 118.8621 119.1265 122.0082 120.6159 120.1295 119.2545 118.3932 120.6852 120.9191 110.9539 105.3677 110.9797 109.811 109.8257 109.8151 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 6 6 6 8 8 19 19 5 5 19 19 4 4 9 9 4 4 6 6 2 2 5 5 11 11 12 12 8 8 12 12 8 8 11 11 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 1 1 11 11 12 12 26 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 18 18 18 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 5 10 28 29 30 6 9 6 9 3 7 3 7 2 10 2 10 13 20 13 20 14 21 14 21 3 4 3 4 15 22 15 22 16 23 16 23 14 24 14 24 13 25 13 25 1 17 1 17 17 26 17 26 10 25 10 25 16 27 16 27 15 27 15 179.8234 -0.2933 -60.9678 -179.7594 61.4307 179.9505 0.1027 -2.1171 178.0351 3.6242 -177.1637 -174.2058 5.0063 0.1493 -179.7394 -179.993 0.1183 179.6679 -0.493 -0.1748 179.6643 -179.8944 0.0503 -0.0189 179.9258 -159.4849 21.2806 18.7806 -160.4539 179.3838 1.9146 1.1553 -176.3139 -179.5843 -0.0537 -1.2494 178.2812 0.1357 -179.9564 -179.6986 0.2093 -0.023 -179.9819 -179.9682 0.0729 -179.6373 -0.3031 -2.1046 177.2296 0.4769 -179.628 -179.0367 0.8584 -0.0355 179.923 -179.9426 0.0159 178.8671 -0.5646 -0.4654 -179.8971 0.3782 179.8086 -179.5178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.784912 0.000000 6.284519 4.882835 0.000000 5.693413 2.636200 2.308512 0.000000 6.983157 2.347162 2.906236 1.429694 0.000000 7.509192 1.384685 4.320469 2.448663 1.430809 0.000000 4.167880 4.718273 2.397577 2.427170 3.802872 4.852296 0.000000 5.381404 4.029986 1.216161 1.402424 2.516755 3.776689 1.504036 0.000000 7.965866 3.635128 2.814185 2.493901 1.396948 2.429237 4.502527 3.020047 0.000000 8.833903 2.469749 5.299209 3.737719 2.460221 1.390858 6.164462 4.969280 2.819657 0.000000 2.862056 4.844992 3.477175 3.035106 4.403527 5.228527 1.400643 2.524553 5.272622 6.574315 0.000000 4.693572 5.743898 3.039061 3.510071 4.814782 5.882631 1.400819 2.497685 5.392359 7.167730 2.435119 0.000000 9.229122 4.161142 4.162041 3.762651 2.426196 2.782225 5.895059 4.420575 1.402915 2.426426 6.611742 6.774591 0.000000 9.613275 3.717824 5.223805 4.242775 2.814820 2.407449 6.597450 5.219800 2.428843 1.404023 7.166279 7.545009 1.391549 0.000000 1.909758 5.948408 4.675204 4.348057 5.745970 6.494578 2.404173 3.793130 6.642887 7.863729 1.396302 2.783817 7.990501 8.521979 0.000000 4.172374 6.699719 4.372800 4.697506 6.071082 7.032875 2.420385 3.786641 6.744479 8.366776 2.809573 1.398231 8.130623 8.845263 2.410279 0.000000 2.865291 6.796017 5.054289 5.045817 6.473244 7.306018 2.798717 4.302225 7.291461 8.682653 2.439288 2.426361 8.675311 9.287942 1.397673 1.398844 0.000000 7.632368 1.447249 6.327387 4.080556 3.686743 2.423396 6.061844 5.468735 4.848476 2.872380 6.050761 7.051333 5.077561 4.274415 7.030724 7.904828 7.902179 0.000000 5.193748 2.172324 3.208427 1.027378 2.084790 2.554114 2.547872 2.107178 3.370296 3.942820 2.822219 3.623439 4.510952 4.736761 4.000937 4.604188 4.766847 3.526487 0.000000 7.893056 4.511630 2.103611 2.752420 2.165674 3.432064 4.218511 2.727454 1.097430 3.917014 5.123073 4.983641 2.169179 3.419116 6.459273 6.358041 7.001357 5.815513 3.758503 0.000000 9.387814 2.771201 6.335491 4.612271 3.450943 2.164442 7.014064 5.917234 3.904967 1.085398 7.318268 8.021748 3.405158 2.158318 8.549745 9.158142 9.402248 2.588353 4.637114 5.002263 0.000000 2.978012 4.418527 3.686540 2.917933 4.112012 4.804656 2.170253 2.745784 5.020328 6.096609 1.092401 3.426047 6.268971 6.725583 2.170395 3.901877 3.429895 5.564862 2.672900 4.998211 6.794178 0.000000 5.785851 6.027601 2.906552 3.736308 4.851411 5.989631 2.163690 2.690518 5.229484 7.176753 3.421729 1.092409 6.558833 7.413818 3.876113 2.166528 3.417882 7.358337 4.031376 4.728989 8.072925 4.324098 0.000000 10.031070 5.249562 4.581254 4.642567 3.405554 3.871330 6.582170 5.079419 2.153424 3.414503 7.369596 7.382133 1.089109 2.156257 8.746925 8.763452 9.380871 6.147987 5.473799 2.477722 4.304637 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0.84444 0.16834 0.09187 0.04884 1.17433 0.81427 0.75162 0.68195 0.93335 0.74494 0.97096 0.18532 0.09275 0.18174 0.48300 0.16269 0.50296 0.18741 0.51888 0.23642 0.51227 0.21134 0.51378 0.22305 0.51841 0.25003 0.51897 0.25305 0.51658 0.24146 0.51340 0.23168 0.51624 0.25492 0.51410 0.24319 0.51622 0.25491 -1.3143 3.5528 -2.1005 4.3315 -99.3451 -109.8892 -115.5103 -10.1809 -7.0984 1.8680 8.9031 -1.6410 -7.2621 -10.1809 -7.0984 1.8680 -175.6947 8.0866 -110.1118 -92.1218 -14.7742 -69.9998 -40.8426 -14.3108 -46.7504 18.5896 -6838.5153 -1605.1282 -645.4721 -243.0991 -475.7138 -171.4904 -112.8969 -270.3639 -101.0620 -1410.8266 -1381.4008 -368.3908 -29.0519 -103.7071 -56.6770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.148730 0.000000 6.606405 4.921600 0.000000 5.606815 2.612260 2.346004 0.000000 6.879543 2.381517 2.970892 1.417166 0.000000 7.137761 1.411638 4.373751 2.409277 1.430802 0.000000 4.252179 4.649215 2.425979 2.452478 3.825184 4.822878 0.000000 5.496837 3.978578 1.271462 1.389309 2.524394 3.748104 1.512181 0.000000 8.075320 3.691227 2.931035 2.515211 1.414955 2.454251 4.583814 3.093641 0.000000 8.487526 2.502447 5.391361 3.718688 2.469971 1.407197 6.165898 4.976916 2.845336 0.000000 2.919590 4.404388 3.702779 2.922467 4.308764 4.960620 1.421057 2.581711 5.349348 6.357754 0.000000 4.770520 6.008730 2.846955 3.706703 4.994379 6.106076 1.417598 2.501462 5.522959 7.407504 2.451696 0.000000 9.289201 4.219561 4.301585 3.781237 2.446191 2.812683 5.979596 4.501270 1.414416 2.450116 6.663985 6.935344 0.000000 9.474732 3.767801 5.356473 4.249635 2.836448 2.436411 6.651842 5.276557 2.455993 1.416622 7.094451 7.761673 1.410665 0.000000 1.966991 5.619901 4.848416 4.316998 5.709925 6.309395 2.438952 3.852324 6.739540 7.711088 1.407740 2.803655 8.066627 8.491986 0.000000 4.245500 6.942761 4.247940 4.885266 6.245384 7.241787 2.452786 3.810429 6.883521 8.593947 2.829508 1.409237 8.295828 9.056616 2.426672 0.000000 2.925085 6.791559 5.094992 5.148012 6.562926 7.344479 2.847029 4.357565 7.424893 8.742610 2.464377 2.453785 8.811378 9.396234 1.409804 1.415423 0.000000 6.802410 1.463777 6.383939 4.073968 3.731845 2.463669 5.995767 5.431192 4.914487 2.911180 5.558179 7.358113 5.142703 4.326412 6.632054 8.190087 7.885234 0.000000 4.909627 2.077714 3.241670 1.024541 2.048160 2.460482 2.573807 2.085367 3.368271 3.866631 2.540063 3.933887 4.492906 4.692903 3.876879 4.903268 4.896527 3.457298 0.000000 8.159996 4.543691 2.226329 2.765057 2.162690 3.438181 4.314606 2.815311 1.091259 3.936458 5.308551 5.026429 2.192990 3.452387 6.639048 6.425290 7.139911 5.861465 3.758774 0.000000 8.893453 2.789092 6.424864 4.589233 3.464812 2.180317 6.995167 5.913222 3.939321 1.094004 7.024943 8.283827 3.439907 2.179491 8.322810 9.404075 9.436170 2.606998 4.549356 5.030460 0.000000 2.991219 3.582360 4.066167 2.669977 3.905832 4.297674 2.202446 2.845303 5.099023 5.674166 1.094786 3.455299 6.299897 6.544292 2.163989 3.923092 3.443064 4.637017 2.035517 5.266010 6.242097 0.000000 5.864153 6.470282 2.490186 3.986922 5.093712 6.344332 2.159810 2.650691 5.351130 7.546899 3.431306 1.094223 6.734468 7.710361 3.897478 2.190606 3.454081 7.878168 4.442320 4.680589 8.497919 4.347933 0.000000 10.213447 5.313911 4.746389 4.677210 3.433878 3.907556 6.699738 5.191266 2.170242 3.442421 7.508985 7.521430 1.094874 2.176034 8.897754 8.913842 9.546083 6.217761 5.473599 2.520461 4.344209 7.226322 7.183407 0.000000 10.510274 4.668573 6.376887 5.344343 3.931549 3.426997 7.745052 6.358894 3.448457 2.175547 8.179363 8.841724 2.179940 1.095101 9.574710 10.145683 10.490596 4.987691 5.763089 4.360962 2.501411 7.601337 8.757146 2.512743 0.000000 5.096776 7.979365 4.903183 5.840775 7.158261 8.218494 3.445052 4.676912 7.679678 9.546226 3.924434 2.175751 9.088860 9.931147 3.418949 1.094935 2.171876 9.241411 5.929965 7.119386 10.387486 5.017850 2.532106 9.629586 11.010287 0.000000 3.026970 7.732768 6.164199 6.218077 7.634497 8.366329 3.940644 5.451124 8.516935 9.769975 3.452695 3.448214 9.900877 10.463497 2.181104 2.188657 1.093634 8.745624 5.909429 8.229750 10.425718 4.338347 4.366252 10.639525 11.556731 2.512505 0.000000 7.636192 2.127356 6.830316 4.605398 4.099491 2.779277 6.619102 5.963198 5.143719 2.894427 6.308347 7.920393 5.195513 4.250550 7.387403 8.795350 8.571607 1.106567 4.080471 6.131412 2.401770 5.477345 8.359603 6.226958 4.781576 9.809669 9.439248 0.000000 6.140271 2.050712 6.795836 4.451044 4.431265 3.341158 6.004803 5.713200 5.729164 3.982329 5.338582 7.345663 6.116746 5.390493 6.233810 8.008552 7.531476 1.099783 3.635740 6.593857 3.701612 4.389842 7.990900 7.205085 6.083177 9.068932 8.299898 1.805251 0.000000 7.320399 2.127724 6.851193 4.607147 4.103771 2.782982 6.600256 5.964912 5.149096 2.897390 6.144160 7.999848 5.200064 4.254047 7.237220 8.856802 8.534137 1.106629 4.095179 6.138471 2.402114 5.152946 8.509895 6.231810 4.784524 9.925131 9.396824 1.811011 1.805347 0.000000 0.5418116 0.1505310 0.1195468 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8646 NPrTT= 44059 LenC2= 7702 LenP2D= 25147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.17D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -757.990991700687 -757.920402161142 0.070589539545 -758.173486964795 -0.253084803653 -758.226069697208 -0.052582732412 -758.292572664972 -0.066502967765 -758.295319712659 -0.002747047687 -758.295820330814 -0.000500618156 -758.295898297758 -0.000077966944 -758.295904285981 -0.000005988223 -758.295904548434 -0.000000262454 -758.295904592538 -0.000000044104 -758.295904596703 -0.000000004165 -758.295904597119 -0.000000000415 -758.295904597145 -0.000000000027 -758.295904597141 0.000000000004 -758.295904597 15 7.464855313839e+02 -4.099255839103e+03 1.425866334564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.17097158e-01 1.39777074e+00 -8.26406307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008126852 0.013961995 0.012157981 0.009611019 0.002027426 -0.000950613 -0.012872889 -0.070196893 0.010532698 -0.007661403 0.002387225 0.002094760 0.009123894 0.006011782 -0.001227655 0.013689427 -0.010335334 0.001087624 -0.009779027 -0.003211818 -0.001119471 0.009267758 0.067975517 -0.011142342 0.003596551 -0.018892177 0.003596577 -0.005127038 0.003197517 -0.000374493 -0.005422995 0.005605321 0.004905090 -0.000647351 -0.009025549 -0.006141946 -0.002151161 -0.008481005 0.001817590 -0.012253877 0.002090842 0.000305650 -0.000404321 -0.002121550 -0.002039732 0.003178234 -0.005936322 -0.007449901 0.011631080 0.003082693 -0.001450891 0.013760776 0.002422064 -0.001236931 -0.000786917 -0.002808413 0.000188592 -0.001845307 0.005466607 -0.001004690 -0.002506914 0.005198927 -0.000867830 -0.000462222 0.000867570 0.001058913 -0.001323154 -0.001002042 -0.000261896 -0.001906128 -0.003277471 0.000762494 -0.004439538 -0.000085192 0.000275354 0.002151508 -0.000722476 -0.002061994 0.001463103 0.001033453 0.000559178 -0.006160329 0.002691390 -0.005152406 -0.004260785 0.007463473 -0.001234284 -0.005588847 0.004612441 0.004374572 0.070196893 0.011922626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.309241565091 -758.309361528824 -0.000119963733 -758.309354865184 0.000006663640 -758.309362483429 -0.000007618245 -758.309362678618 -0.000000195189 -758.309362723079 -0.000000044461 -758.309362726457 -0.000000003378 -758.309362726584 -0.000000000126 -758.309362726604 -0.000000000020 -758.309362726606 -0.000000000003 -758.309362727 10 7.457268640022e+02 -4.083033740265e+03 1.418159304244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01619 -0.09412 -0.02352 0.10501 -0.05961 -0.13240 0.02885 0.38738 -0.04149 -0.00777 0.00789 0.04672 -0.17002 -0.01271 -0.03355 0.03082 0.00194 0.00139 0.00950 -0.00755 -0.02092 -0.00283 0.00641 -0.00311 0.04690 -0.00447 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21446 0.78625 1.33682 1.00021 1.32300 0.51360 0.23952 0.52610 0.02741 0.00993 0.01994 1.13228 0.85946 0.93647 0.90574 1.16280 0.95910 1.31954 0.39867 0.16273 0.49116 1.13251 0.85919 0.97161 0.86760 1.31057 1.04051 1.02639 0.43941 0.23118 0.38852 1.15911 0.83112 0.82122 0.75592 0.96948 1.01270 1.14793 0.14230 0.16397 0.46743 1.17432 0.81405 0.76124 0.31850 0.81040 0.94528 0.83714 -0.09450 -0.10469 0.20977 1.17440 0.81389 0.76841 0.33938 0.90822 0.79405 0.84207 0.01784 -0.04177 0.21341 1.17438 0.81387 0.75568 0.47174 0.90114 0.89928 0.79693 -0.04553 -0.20107 0.16571 1.17450 0.81399 0.78660 0.25645 0.89772 0.84824 0.75131 0.10241 0.06524 0.17652 1.17436 0.81407 0.75328 0.54648 0.92604 0.93628 0.76038 0.02730 0.15239 0.23247 1.17431 0.81414 0.74728 0.52040 0.89754 0.93912 0.80371 0.03533 0.10859 0.28199 1.17436 0.81396 0.75051 0.55965 0.91283 0.90892 0.80115 0.07535 0.08177 0.21329 1.17439 0.81402 0.75486 0.56586 0.91217 0.93591 0.76072 0.03481 0.18316 0.21163 1.17439 0.81414 0.75227 0.53741 0.91355 0.93108 0.76701 0.00686 0.08704 0.25047 1.17440 0.81415 0.75281 0.53862 0.93731 0.90392 0.76493 0.14043 -0.02543 0.24589 1.17454 0.81395 0.74787 0.67329 0.93055 0.77276 0.81800 0.02563 0.01669 0.23707 1.17442 0.81413 0.75731 0.52460 0.93066 0.90181 0.77217 0.04917 0.05809 0.22904 1.17441 0.81409 0.75819 0.52406 0.94098 0.89089 0.77614 0.15634 -0.01923 0.18559 1.17435 0.81430 0.74853 0.68782 0.93137 0.73028 0.97055 0.19319 0.08826 0.18757 0.48624 0.15354 0.50538 0.18359 0.51526 0.24502 0.51330 0.24404 0.50864 0.21114 0.51532 0.25591 0.51561 0.25786 0.51414 0.24587 0.51177 0.23270 0.51127 0.26047 0.51259 0.24236 0.51127 0.26086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.002761 -0.327945 -0.267486 -0.471169 0.328472 0.170104 0.267869 0.127017 -0.323050 -0.322399 -0.291797 -0.347521 -0.234220 -0.247021 -0.210351 -0.211411 -0.201457 -0.526223 0.360219 0.311027 0.239716 0.242663 0.280218 0.228767 0.226521 0.239986 0.255535 0.228267 0.245042 0.227867 0.00000 -5.40755425e-01 1.31407004e+00 -2.72028129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3745 3.3400 -0.6914 3.6774 -95.3804 -108.1003 -119.2226 -13.7623 -4.7879 1.5589 12.1874 -0.5325 -11.6548 -13.7623 -4.7879 1.5589 -146.2802 -19.0554 -49.4113 -84.2265 -45.2745 -31.1410 -44.1159 -21.7717 -18.3981 9.1575 -6514.0662 -2011.7244 -255.5828 -451.1701 -151.8817 -326.0539 -100.2383 5.2281 -125.0019 -1418.7934 -1338.1043 -402.6584 -17.5523 -21.4054 -96.3493 0 -758.3093627 4.435E-9 4.97E-5 9.0609994,-0.3959348,-8.6650646,-10.2319354,-3.5596794,1.1590203 C01 [X(C14H12Br1N1O2)] -0.5407554 1.31407 -0.2720281 @ -0.000008598 0.000018123 0.000012160 0.000000286 0.000065593 -0.000012565 0.000093052 -0.000079100 -0.000035301 0.000032555 -0.000044948 0.000014500 0.000030673 -0.000074885 -0.000058759 -0.000121177 0.000004177 0.000059225 0.000133987 -0.000016502 0.000064908 -0.000099773 0.000125378 0.000063960 0.000001729 -0.000000010 -0.000015982 0.000020742 -0.000018060 0.000008406 -0.000180757 -0.000060972 -0.000042300 -0.000013639 0.000036449 -0.000091568 0.000001193 0.000042612 0.000024387 0.000018025 -0.000013020 -0.000001923 0.000101918 -0.000102042 -0.000038562 -0.000113789 -0.000060671 0.000028204 0.000024052 0.000087522 0.000051287 0.000059613 0.000031287 -0.000017526 0.000056199 -0.000001473 0.000009105 -0.000012287 -0.000003064 0.000015398 -0.000005153 0.000007513 0.000000223 -0.000005121 0.000040675 -0.000020021 0.000020727 -0.000010179 0.000018482 0.000020169 -0.000011395 0.000000585 0.000014764 0.000014048 -0.000013122 0.000002911 0.000010584 -0.000012490 -0.000012134 0.000009727 -0.000013367 -0.000023324 0.000002673 0.000002831 -0.000015140 0.000010266 -0.000000913 -0.000021700 -0.000010306 0.000000738 294.0592999999998 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000258219 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.0592999999998 0 1 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29153.inp" -scrdir="/scratch/" chk=000258219-Freq.chk nprocshared=4 mem=3GB #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 000258219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000057 0.013112 0.004680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.8382175583 205 475 205 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.148731 0.000000 6.606405 4.921600 0.000000 5.606815 2.612260 2.346005 0.000000 6.879543 2.381517 2.970892 1.417166 0.000000 7.137761 1.411638 4.373751 2.409277 1.430802 0.000000 4.252179 4.649215 2.425979 2.452478 3.825183 4.822877 0.000000 5.496836 3.978577 1.271463 1.389308 2.524394 3.748103 1.512181 0.000000 8.075320 3.691226 2.931035 2.515211 1.414955 2.454250 4.583813 3.093640 0.000000 8.487526 2.502447 5.391361 3.718688 2.469970 1.407197 6.165897 4.976916 2.845336 0.000000 2.919590 4.404388 3.702780 2.922467 4.308764 4.960620 1.421057 2.581711 5.349347 6.357753 0.000000 4.770520 6.008729 2.846955 3.706703 4.994378 6.106075 1.417598 2.501462 5.522958 7.407503 2.451695 0.000000 9.289201 4.219561 4.301584 3.781237 2.446191 2.812683 5.979596 4.501270 1.414416 2.450116 6.663985 6.935344 0.000000 9.474732 3.767801 5.356473 4.249636 2.836448 2.436412 6.651842 5.276557 2.455993 1.416623 7.094451 7.761673 1.410665 0.000000 1.966991 5.619901 4.848416 4.316998 5.709925 6.309395 2.438952 3.852323 6.739539 7.711087 1.407740 2.803655 8.066627 8.491985 0.000000 4.245499 6.942761 4.247941 4.885266 6.245384 7.241788 2.452787 3.810429 6.883521 8.593946 2.829508 1.409238 8.295828 9.056616 2.426672 0.000000 2.925085 6.791559 5.094993 5.148013 6.562927 7.344479 2.847030 4.357565 7.424893 8.742610 2.464377 2.453785 8.811378 9.396235 1.409804 1.415422 0.000000 6.802409 1.463777 6.383939 4.073968 3.731845 2.463669 5.995767 5.431192 4.914486 2.911180 5.558179 7.358112 5.142703 4.326412 6.632053 8.190087 7.885234 0.000000 4.909627 2.077713 3.241670 1.024541 2.048160 2.460481 2.573807 2.085366 3.368270 3.866630 2.540064 3.933886 4.492905 4.692903 3.876879 4.903268 4.896528 3.457298 0.000000 8.159997 4.543691 2.226329 2.765058 2.162691 3.438182 4.314606 2.815311 1.091259 3.936458 5.308551 5.026429 2.192989 3.452387 6.639048 6.425291 7.139912 5.861465 3.758774 0.000000 8.893453 2.789092 6.424865 4.589233 3.464812 2.180317 6.995167 5.913222 3.939321 1.094005 7.024943 8.283826 3.439907 2.179492 8.322810 9.404076 9.436170 2.606998 4.549356 5.030461 0.000000 2.991219 3.582360 4.066168 2.669977 3.905832 4.297674 2.202446 2.845303 5.099023 5.674166 1.094786 3.455298 6.299897 6.544292 2.163988 3.923092 3.443064 4.637016 2.035518 5.266011 6.242097 0.000000 5.864153 6.470282 2.490186 3.986922 5.093712 6.344332 2.159810 2.650692 5.351129 7.546899 3.431306 1.094223 6.734468 7.710361 3.897478 2.190607 3.454081 7.878168 4.442320 4.680589 8.497920 4.347933 0.000000 10.213447 5.313911 4.746389 4.677210 3.433878 3.907556 6.699738 5.191267 2.170243 3.442421 7.508985 7.521430 1.094874 2.176034 8.897754 8.913842 9.546083 6.217762 5.473599 2.520460 4.344210 7.226322 7.183407 0.000000 10.510274 4.668573 6.376888 5.344343 3.931549 3.426997 7.745052 6.358894 3.448457 2.175547 8.179362 8.841724 2.179941 1.095101 9.574709 10.145683 10.490596 4.987691 5.763088 4.360962 2.501411 7.601337 8.757146 2.512744 0.000000 5.096775 7.979364 4.903183 5.840775 7.158260 8.218493 3.445052 4.676912 7.679677 9.546225 3.924433 2.175751 9.088859 9.931147 3.418949 1.094935 2.171875 9.241410 5.929965 7.119387 10.387485 5.017849 2.532105 9.629585 11.010286 0.000000 3.026970 7.732768 6.164199 6.218077 7.634497 8.366329 3.940644 5.451124 8.516935 9.769975 3.452696 3.448215 9.900877 10.463498 2.181105 2.188657 1.093634 8.745624 5.909430 8.229751 10.425718 4.338347 4.366252 10.639526 11.556732 2.512504 0.000000 7.636192 2.127356 6.830316 4.605398 4.099490 2.779277 6.619102 5.963197 5.143719 2.894427 6.308347 7.920392 5.195513 4.250550 7.387403 8.795350 8.571607 1.106567 4.080471 6.131412 2.401770 5.477345 8.359603 6.226958 4.781575 9.809669 9.439248 0.000000 6.140272 2.050712 6.795837 4.451045 4.431266 3.341158 6.004803 5.713200 5.729164 3.982329 5.338583 7.345664 6.116747 5.390493 6.233810 8.008552 7.531477 1.099783 3.635741 6.593858 3.701612 4.389842 7.990901 7.205086 6.083177 9.068932 8.299899 1.805251 0.000000 7.320400 2.127724 6.851193 4.607147 4.103771 2.782982 6.600256 5.964912 5.149096 2.897390 6.144160 7.999847 5.200064 4.254048 7.237220 8.856803 8.534137 1.106629 4.095179 6.138472 2.402114 5.152946 8.509895 6.231811 4.784524 9.925131 9.396825 1.811012 1.805346 0.000000 C14H12BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:18,13,14,16,12,17,9,10,11,7,15,5,6,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;;s3s4s7;s5;s6;s7;s7;s9;s10s13;s1s11;s12;s15s16;s2;s4;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5418116 0.1505310 0.1195468 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= 8646 NPrTT= 44059 LenC2= 7702 LenP2D= 25147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.17D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -758.016760670537 -757.482967953196 0.533792717340 -757.965203425307 -0.482235472111 -758.169923263644 -0.204719838337 -758.292623547004 -0.122700283360 -758.305586084565 -0.012962537561 -758.308972706713 -0.003386622149 -758.309331233352 -0.000358526638 -758.309383576842 -0.000052343490 -758.309389482233 -0.000005905391 -758.309389720096 -0.000000237863 -758.309389817728 -0.000000097633 -758.309389818902 -0.000000001173 -758.309389819557 -0.000000000655 -758.309389819615 -0.000000000058 -758.309389819614 0.000000000001 -758.309389820 16 7.457270130541e+02 -4.083034344087e+03 1.418159723655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 402653184 MDV= 179573534 LenX= 179573534 LenY= 179531068 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312112. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 9.62D-15 1.08D-09 XBig12= 6.26D+02 1.28D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.62D-15 1.08D-09 XBig12= 1.65D+02 2.50D+00. 90 vectors produced by pass 2 Test12= 9.62D-15 1.08D-09 XBig12= 7.96D-01 1.45D-01. 90 vectors produced by pass 3 Test12= 9.62D-15 1.08D-09 XBig12= 5.19D-04 2.10D-03. 73 vectors produced by pass 4 Test12= 9.62D-15 1.08D-09 XBig12= 8.47D-08 2.78D-05. 14 vectors produced by pass 5 Test12= 9.62D-15 1.08D-09 XBig12= 8.66D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.08D-09 XBig12= 1.43D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.664 0.732 215.980 12.014 2.488 77.993 481.751 -6.853 453.774 28.590 3.125 120.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.900S 2018-02-22T09:08:23.000+01:00 -18.81206 -18.74126 -14.04472 -10.01268 -9.97540 -9.97425 -9.96623 -9.95712 -9.93972 -9.93683 -9.93337 -9.92865 -9.92191 -9.91481 -9.90994 -9.90426 -9.90332 -0.98616 -0.95441 -0.86695 -0.81211 -0.77676 -0.75810 -0.71466 -0.69496 -0.68294 -0.67983 -0.64408 -0.60719 -0.57569 -0.55930 -0.54439 -0.52132 -0.50492 -0.48683 -0.46949 -0.44980 -0.42978 -0.42807 -0.42562 -0.41278 -0.40775 -0.39652 -0.38880 -0.38662 -0.38160 -0.36275 -0.35812 -0.34114 -0.34019 -0.33620 -0.32264 -0.31843 -0.29952 -0.28810 -0.28534 -0.27248 -0.26291 -0.24923 -0.22910 -0.21736 -0.21041 -0.19038 -0.08845 -0.05965 -0.05539 -0.03720 -0.03058 0.00734 0.01555 0.03893 0.04741 0.05309 0.08055 0.08574 0.08789 0.09501 0.10954 0.11423 0.13094 0.13184 0.13996 0.14401 0.15362 0.15607 0.15715 0.15917 0.17610 0.18381 0.18776 0.19609 0.21001 0.21909 0.22349 0.24262 0.24656 0.25065 0.25535 0.26074 0.27388 0.27753 0.28439 0.28531 0.29005 0.29503 0.31167 0.32995 0.33045 0.33737 0.34210 0.34687 0.35125 0.35485 0.36030 0.36916 0.37238 0.37766 0.38465 0.38697 0.39260 0.39863 0.39964 0.40351 0.40928 0.41239 0.42067 0.43009 0.43313 0.44578 0.45036 0.46681 0.46826 0.47990 0.48922 0.49437 0.51240 0.51891 0.54162 0.57306 0.57685 0.59952 0.60129 0.61341 0.61994 0.62336 0.63604 0.64575 0.68447 0.70013 0.71775 0.72698 0.75672 0.76643 0.80284 0.81410 0.82672 0.84751 0.87245 0.89820 0.91933 0.92784 0.93893 0.94652 0.95594 0.98520 0.99131 1.01683 1.02456 1.03279 1.04037 1.06298 1.09489 1.12220 1.13178 1.14824 1.17658 1.20342 1.22954 1.24940 1.28331 1.32693 1.34524 1.43219 1.44532 1.50264 1.71392 1.76937 7.57232 22.24836 22.31581 22.48766 22.50065 22.52210 22.54698 22.58305 22.59041 22.64646 22.66165 22.66869 22.67477 22.75966 22.77268 31.51029 41.54072 41.56000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.002785 -0.327956 -0.267518 -0.471170 0.328532 0.170156 0.267951 0.127062 -0.323084 -0.322452 -0.291873 -0.347567 -0.234265 -0.247018 -0.210351 -0.211392 -0.201439 -0.526170 0.360225 0.310976 0.239726 0.242678 0.280223 0.228780 0.226511 0.239970 0.255528 0.228269 0.245014 0.227870 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 O O N C C C C C C C C C C C C C C 0.002785 -0.327956 -0.267518 -0.110945 0.328532 0.170156 0.267951 0.127062 -0.012108 -0.082726 -0.049195 -0.067345 -0.005485 -0.020506 -0.210351 0.028578 0.054089 0.174982 0.00000 -2.95517944e-01 -1.34259557e+00 4.51408010e-01 2.85663656e+02 7.31942853e-01 2.15979694e+02 1.20140925e+01 2.48845010e+00 7.79929670e+01 -7.1717 -2.2017 -0.0007 -0.0007 0.0004 3.7009 14.9791 39.8050 46.3289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7428 39.7958 46.3212 79.3019 99.4907 125.7291 137.7654 175.6710 193.3811 206.1235 235.3880 253.2807 284.3066 294.2951 312.4435 324.6285 415.6481 445.0934 458.0622 483.4877 502.5030 546.9989 559.6599 585.2829 642.4669 673.5614 702.9304 716.9078 725.7485 746.8014 754.2146 757.3166 808.3016 831.4502 855.8159 876.6175 888.7944 934.4196 939.6855 981.3677 986.4912 995.4943 998.2322 1039.7385 1062.1006 1083.8026 1098.5991 1116.9789 1120.1754 1151.9010 1174.0956 1176.8635 1199.5898 1244.5716 1258.5304 1293.8722 1307.3733 1374.2166 1393.7242 1404.2628 1427.1144 1449.6064 1454.7165 1466.1594 1470.6608 1486.4139 1519.1868 1557.4588 1595.1466 1600.0778 1605.7861 1612.5245 2968.4007 3059.4827 3128.3950 3137.0212 3146.0291 3146.9625 3154.7899 3167.4753 3170.1715 3178.2381 3195.9010 3503.2400 5.3235 6.6851 6.1647 4.5576 4.0836 6.9017 4.9980 4.0497 2.3755 4.5826 1.8639 3.9143 12.0002 3.9274 4.2408 6.3061 3.5174 4.8771 3.4885 5.7135 5.4530 5.3354 3.8271 6.5770 6.9605 3.4590 6.2574 1.7275 2.6405 2.1011 3.5919 1.4831 1.5443 4.8971 1.3817 4.7309 1.7789 1.3912 1.3482 5.9051 1.3033 8.3313 1.3609 2.1349 3.1681 2.0222 1.8538 1.2597 1.9595 1.4052 1.0753 1.0867 2.3242 3.1821 1.8065 1.3135 1.7954 8.8800 6.2576 2.8634 1.5568 1.6998 2.2093 1.0543 1.3332 1.7380 2.3506 6.6357 6.7439 6.4300 5.9692 5.7353 1.0323 1.1045 1.1003 1.0859 1.0877 1.0919 1.0915 1.0927 1.0977 1.0989 1.0954 1.0757 0.0007 0.0062 0.0078 0.0169 0.0238 0.0643 0.0559 0.0736 0.0523 0.1147 0.0608 0.1479 0.5715 0.2004 0.2439 0.3915 0.3580 0.5693 0.4313 0.7869 0.8113 0.9406 0.7063 1.3274 1.6927 0.9246 1.8217 0.5231 0.8194 0.6904 1.2038 0.5011 0.5945 1.9946 0.5963 2.1420 0.8279 0.7157 0.7014 3.3507 0.7473 4.8645 0.7990 1.3598 2.1056 1.3995 1.3182 0.9260 1.4486 1.0986 0.8733 0.8868 1.9706 2.9041 1.6858 1.2956 1.8081 9.8804 7.1616 3.3269 1.8681 2.1045 2.7547 1.3353 1.6989 2.2624 3.1964 9.4836 10.1103 9.6994 9.0686 8.7865 5.3592 6.0912 6.3445 6.2963 6.3431 6.3712 6.4008 6.4589 6.4998 6.5402 6.5920 7.7780 1.2192 1.4358 1.6222 0.1645 8.4877 2.0956 1.0971 3.4716 0.2942 1.0482 0.9776 0.5332 3.7164 4.7064 1.3150 9.9587 1.4806 5.4490 8.4441 5.5613 5.0381 14.5097 0.9229 8.8091 9.7641 8.4318 27.9399 5.1229 29.2816 7.1048 47.4652 168.8788 25.5761 1.5459 1.4238 14.3449 16.6300 0.7650 8.1226 9.2825 3.4605 53.6411 1.9938 23.0925 14.3220 20.4638 25.9987 0.4462 33.2583 0.1110 4.2737 3.7191 57.7546 96.6870 91.0684 4.6858 54.8443 0.6307 49.3356 14.6954 78.3883 75.3243 14.0043 15.1846 97.7655 36.2233 507.3757 114.6605 58.9586 21.9312 11.3305 26.8624 64.1871 40.8742 16.6782 0.9390 9.1537 2.7734 21.2949 0.3701 21.1924 10.3790 7.1528 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