Gaussian 09 GINC-KIMIK2033 CBGUSER 000251720 EM64L-G09RevD.01 8-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 365.94129999999984 0 1 AuxInfo=1/0/N:14,17,15,16,7,8,12,18,9,13,11,10,1,2,6,5,4,3/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:31BrBrOOO1NCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s5s6s9;s3;s9s11;s4s11;s9;s1s7;s2s8;s13s14;s3s4;s7;s7;s8;s8;s12;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30857.inp" -scrdir="/scratch/" chk=000251720.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251720 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 14 14 15 15 16 16 17 18 18 15 16 11 18 13 18 10 7 8 10 15 19 20 16 21 22 10 12 14 12 13 23 17 17 24 25 26 27 28 29 30 31 1.9618 1.9607 1.387 1.4665 1.3846 1.468 1.218 1.4876 1.4811 1.4051 1.5289 1.1207 1.1124 1.5301 1.1162 1.1157 1.5001 1.4184 1.3923 1.3749 1.4309 1.0873 1.3766 1.4151 1.0915 1.1071 1.1024 1.1051 1.1038 1.0869 1.0983 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 13 7 7 8 6 6 6 15 15 19 6 6 6 16 16 21 10 10 12 5 5 6 3 3 12 9 9 11 4 4 11 9 9 17 1 1 1 7 7 25 2 2 2 8 8 27 13 13 14 3 3 3 4 4 30 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 18 8 10 10 15 19 20 19 20 20 16 21 22 21 22 22 12 14 14 6 9 9 12 13 13 11 23 23 11 17 17 17 24 24 7 25 26 25 26 26 8 27 28 27 28 28 14 29 29 4 30 31 30 31 31 106.072 106.1717 117.4174 118.7914 123.7731 109.7645 108.9466 109.6973 109.8465 111.4956 107.0232 110.2466 110.0467 109.3452 110.372 110.6807 106.0653 117.7386 119.6523 122.5502 119.6569 123.5144 116.8287 127.897 109.9147 122.1882 115.5128 121.935 122.5371 109.8618 128.0084 122.1297 121.5213 120.0572 118.419 109.8684 107.3361 107.236 111.2627 112.6803 108.2348 109.799 107.2363 107.3689 111.961 112.3408 107.899 116.093 122.3309 121.5752 107.9775 107.9119 107.901 107.8361 107.8257 117.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 18 18 11 11 11 18 18 13 13 13 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 12 12 14 14 10 10 14 14 10 10 12 12 3 3 13 13 3 3 12 12 4 4 11 11 9 9 24 24 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 18 18 18 13 13 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 12 13 4 30 31 11 17 3 30 31 15 19 20 15 19 20 16 21 22 16 21 22 5 9 5 9 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 5 6 5 6 11 23 11 23 17 24 17 24 9 23 9 23 4 17 4 17 14 29 14 29 13 29 13 29 179.8269 -0.2717 0.4514 -115.8632 116.7482 0.3001 -179.5756 -0.4631 115.901 -116.8089 92.2535 -147.4306 -30.5802 -89.2367 31.0791 147.9295 89.4194 -148.6047 -32.4807 -89.0094 32.9665 149.0905 1.5751 -178.5304 179.9836 -0.1219 -173.359 67.9163 -53.855 66.873 -51.8517 -173.623 -51.5944 -170.3191 67.9097 -177.2241 63.7808 -57.8196 60.9925 -58.0026 -179.603 -56.1177 -175.1128 63.2868 -85.2647 94.8452 92.0152 -87.8748 177.9727 -0.6463 0.7771 -177.8418 -177.8987 1.518 -0.7549 178.6617 179.594 -1.7962 -0.2965 178.3133 -0.0186 179.8658 179.8895 -0.2262 -179.8599 0.4787 0.2782 -179.3832 0.1966 179.8607 -179.2294 0.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 8778 NPrTT= 43752 LenC2= 8032 LenP2D= 26409. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 5.29D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00187 0.00307 0.00370 0.00408 0.00600 0.01082 0.01192 0.01744 0.01810 0.01920 0.02003 0.02017 0.02148 0.02183 0.02220 0.02433 0.03633 0.04396 0.04851 0.04995 0.05320 0.05463 0.05490 0.05717 0.05780 0.07225 0.08324 0.08910 0.08999 0.09763 0.11220 0.11817 0.12605 0.13280 0.15120 0.15415 0.15655 0.15844 0.16005 0.16016 0.16024 0.16355 0.18378 0.19442 0.21715 0.22049 0.22260 0.22483 0.22654 0.23676 0.24131 0.24739 0.24888 0.25022 0.25981 0.28006 0.28492 0.29502 0.30227 0.31368 0.31882 0.32140 0.32206 0.32409 0.33035 0.33166 0.33283 0.33376 0.33696 0.33761 0.33921 0.34694 0.34712 0.35144 0.35188 0.37718 0.40568 0.41208 0.43493 0.43995 0.44999 0.45719 0.48034 0.49310 0.56712 0.86149 RFO step: Lambda=-7.29386465D-08. 1 2 3 0.00263916 0.00000991 0.00000000 0.00000867 0.00000361 0.00000361 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.83155 3.83206 2.67501 2.80980 2.66765 2.81858 2.40497 2.81492 2.80373 2.66012 2.90388 2.08519 2.08422 2.91241 2.07601 2.08691 2.84404 2.69789 2.68282 2.63095 2.67202 2.06443 2.63980 2.68402 2.06952 2.07649 2.07932 2.07974 2.07971 2.06438 2.08769 2.08121 1.84181 1.84014 2.04480 2.02991 2.17270 1.91168 1.91794 1.89945 1.90825 1.92368 1.90281 1.92065 1.92864 1.90601 1.90434 1.92234 1.88151 2.04348 2.12882 2.10508 2.09829 2.10566 2.07882 2.22660 1.92550 2.13106 2.04296 2.10480 2.13517 1.92989 2.22718 2.12612 2.12171 2.08826 2.07200 1.91290 1.84128 1.83957 1.94809 1.96765 1.94648 1.91457 1.84231 1.83774 1.95491 1.97373 1.93211 2.03894 2.12034 2.12387 1.87599 1.90455 1.90451 1.89937 1.90071 1.97613 3.06023 -0.08872 0.13799 -1.91907 2.19661 0.08410 -3.05986 -0.13634 1.92407 -2.19742 2.02718 -2.15939 -0.07696 -1.38546 0.71115 2.79358 1.34646 -2.83247 -0.76565 -1.49966 0.60460 2.67141 -0.08670 3.02376 2.76170 -0.41103 -3.10203 1.14783 -1.05899 1.07864 -0.95469 3.12167 -1.01269 -3.04601 1.03035 -3.07728 1.16618 -1.03168 1.08708 -0.95266 3.13267 -0.97498 -3.01471 1.07061 -0.74270 2.43016 2.28384 -0.82648 3.06128 -0.05662 0.03309 -3.08482 -3.04005 0.04796 -0.01750 3.07051 3.10956 -0.05616 -0.02389 3.09357 0.00280 -3.13658 3.13751 -0.00187 -3.12075 0.02884 0.01823 -3.11536 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-0.00002 0.00003 -0.00001 -0.00032 0.00007 0.00003 0.00001 0.00009 0.00009 -0.00435 -0.00562 0.00879 0.00892 0.00873 0.00538 0.00417 -0.00871 -0.00879 -0.00861 -0.00003 -0.00010 -0.00007 -0.00001 -0.00008 -0.00005 0.00007 0.00004 0.00005 0.00006 0.00002 0.00004 -0.00006 -0.00017 -0.00005 -0.00015 -0.00017 -0.00018 -0.00016 -0.00007 -0.00008 -0.00006 -0.00012 -0.00013 -0.00011 0.00018 0.00018 0.00019 0.00020 0.00019 0.00020 0.00022 0.00021 0.00022 -0.00012 -0.00001 -0.00011 -0.00001 -0.00033 -0.00033 -0.00034 -0.00034 0.00016 -0.00005 0.00017 -0.00005 -0.00119 -0.00119 0.00022 0.00022 0.00014 0.00127 -0.00105 0.00008 0.00108 0.00110 -0.00025 -0.00023 0.00013 0.00011 0.00035 0.00032 0.00000 0.00000 -0.00002 0.00006 0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 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-0.00017 -0.00004 -0.00005 -0.00005 -0.00009 -0.00010 -0.00010 0.00018 0.00017 0.00017 0.00019 0.00018 0.00019 0.00021 0.00020 0.00021 -0.00016 -0.00010 -0.00018 -0.00012 -0.00037 -0.00036 -0.00035 -0.00034 0.00020 -0.00002 0.00018 -0.00004 -0.00119 -0.00120 0.00022 0.00021 0.00017 0.00129 -0.00102 0.00010 0.00104 0.00109 -0.00028 -0.00023 0.00014 0.00009 0.00036 0.00031 3.83152 3.83206 2.67508 2.80979 2.66777 2.81844 2.40497 2.81490 2.80373 2.66012 2.90389 2.08517 2.08424 2.91244 2.07602 2.08691 2.84401 2.69790 2.68283 2.63094 2.67207 2.06443 2.63978 2.68403 2.06952 2.07651 2.07932 2.07975 2.07971 2.06437 2.08790 2.08100 1.84134 1.83971 2.04481 2.02990 2.17273 1.91162 1.91787 1.89951 1.90825 1.92374 1.90282 1.92066 1.92864 1.90603 1.90431 1.92235 1.88151 2.04345 2.12882 2.10510 2.09827 2.10563 2.07885 2.22673 1.92537 2.13105 2.04294 2.10479 2.13520 1.92972 2.22731 2.12615 2.12172 2.08825 2.07200 1.91292 1.84126 1.83956 1.94811 1.96764 1.94648 1.91455 1.84232 1.83775 1.95491 1.97372 1.93211 2.03892 2.12037 2.12387 1.87569 1.90460 1.90449 1.89943 1.90081 1.97622 3.05586 -0.09436 0.14679 -1.91019 2.20536 0.08947 -3.05569 -0.14505 1.91528 -2.20600 2.02704 -2.15961 -0.07717 -1.38550 0.71103 2.79347 1.34664 -2.83232 -0.76550 -1.49959 0.60464 2.67146 -0.08674 3.02366 2.76176 -0.41103 -3.10219 1.14767 -1.05916 1.07859 -0.95474 3.12162 -1.01278 -3.04611 1.03025 -3.07710 1.16635 -1.03151 1.08727 -0.95247 3.13286 -0.97477 -3.01451 1.07082 -0.74286 2.43006 2.28367 -0.82660 3.06092 -0.05698 0.03274 -3.08516 -3.03985 0.04794 -0.01733 3.07047 3.10837 -0.05736 -0.02367 3.09378 0.00297 -3.13529 3.13650 -0.00177 -3.11971 0.02994 0.01795 -3.11559 -0.00835 3.12517 -3.09663 0.03689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.016103 0.002640 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.740205e-07 Optimization completed on the basis of negligible forces. -- 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 R32 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 14 14 15 15 16 16 17 18 18 15 16 11 18 13 18 10 7 8 10 15 19 20 16 21 22 10 12 14 12 13 23 17 17 24 25 26 27 28 29 30 31 2.0276 2.0278 1.4156 1.4869 1.4117 1.4915 1.2727 1.4896 1.4837 1.4077 1.5367 1.1034 1.1029 1.5412 1.0986 1.1043 1.505 1.4277 1.4197 1.3922 1.414 1.0924 1.3969 1.4203 1.0951 1.0988 1.1003 1.1006 1.1005 1.0924 1.1048 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 13 7 7 8 6 6 6 15 15 19 6 6 6 16 16 21 10 10 12 5 5 6 3 3 12 9 9 11 4 4 11 9 9 17 1 1 1 7 7 25 2 2 2 8 8 27 13 13 14 3 3 3 4 4 30 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 18 8 10 10 15 19 20 19 20 20 16 21 22 21 22 22 12 14 14 6 9 9 12 13 13 11 23 23 11 17 17 17 24 24 7 25 26 25 26 26 8 27 28 27 28 28 14 29 29 4 30 31 30 31 31 105.5281 105.4321 117.1582 116.3052 124.4867 109.531 109.8897 108.8307 109.3344 110.219 109.0229 110.0454 110.503 109.2064 109.1108 110.1421 107.8027 117.0827 121.9723 120.6119 120.2229 120.6452 119.1076 127.5747 110.3233 122.1006 117.053 120.5963 122.3361 110.5743 127.6078 121.8177 121.5652 119.6485 118.7168 109.6012 105.4976 105.3996 111.6173 112.7383 111.5253 109.6965 105.5564 105.2946 112.0083 113.0864 110.7016 116.8228 121.4866 121.6889 107.4865 109.1226 109.1201 108.8261 108.9029 113.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 18 18 11 11 11 18 18 13 13 13 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 12 12 14 14 10 10 14 14 10 10 12 12 3 3 13 13 3 3 12 12 4 4 11 11 9 9 24 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 11 11 18 18 18 13 13 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 12 13 4 30 31 11 17 3 30 31 15 19 20 15 19 20 16 21 22 16 21 22 5 9 5 9 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 5 6 5 6 11 23 11 23 17 24 17 24 9 23 9 23 4 17 4 17 14 29 14 29 13 29 13 175.3384 -5.0832 7.9061 -109.9546 125.8567 4.8187 -175.317 -7.8119 110.2409 -125.9032 116.149 -123.7241 -4.4096 -79.3809 40.746 160.0606 77.1465 -162.2883 -43.8687 -85.9243 34.6408 153.0605 -4.9674 173.2488 158.2337 -23.5501 -177.7331 65.7661 -60.6758 61.8013 -54.6995 178.8587 -58.0228 -174.5235 59.0346 -176.3149 66.817 -59.111 62.2848 -54.5832 179.4887 -55.8624 -172.7304 61.3415 -42.5536 139.238 130.8545 -47.354 175.3987 -3.2442 1.8957 -176.7472 -174.1821 2.7478 -1.0027 175.9272 178.1646 -3.218 -1.3687 177.2488 0.1606 -179.7129 179.7661 -0.1074 -178.806 1.6527 1.0445 -178.4968 -0.4864 179.0539 -177.444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 365.94129999999984 AuxInfo=1/0/N:14,17,15,16,7,8,12,18,9,13,11,10,1,2,6,5,4,3/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:31BrBrOOO1NCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s5s6s9;s3;s9s11;s4s11;s9;s1s7;s2s8;s13s14;s3s4;s7;s7;s8;s8;s12;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.231885 0.000000 9.900717 5.961482 0.000000 10.480596 6.661112 2.373777 0.000000 4.903057 6.238413 5.629362 6.345581 0.000000 4.216374 4.216882 5.736764 6.401713 2.269693 0.000000 2.867894 5.015858 7.083198 7.866790 2.735436 1.487587 0.000000 4.995484 2.866679 5.619755 6.140369 3.641137 1.481134 2.536886 0.000000 6.455227 4.959140 3.700294 4.116973 2.398245 2.475312 3.848733 2.907481 0.000000 5.057920 5.109641 4.972419 5.615162 1.218020 1.405093 2.490095 2.545951 1.500099 0.000000 8.707394 5.397743 1.387029 2.304537 4.458587 4.555585 5.951343 4.526767 2.362696 3.732717 0.000000 7.449381 4.935435 2.481324 3.607896 3.228285 3.350098 4.668885 3.585603 1.418449 2.498606 1.374903 0.000000 9.108679 5.871281 2.307244 1.384615 5.006344 5.063067 6.519104 4.919097 2.748967 4.248424 1.430898 2.456388 0.000000 6.970931 5.468081 4.130705 3.702707 3.281733 3.300539 4.658657 3.479759 1.392337 2.501110 2.760635 2.464915 2.368785 0.000000 1.961752 5.942772 8.123079 8.552064 3.350938 2.467535 1.528924 3.341496 4.581668 3.275504 6.872911 5.680558 7.181237 5.019168 0.000000 5.891996 1.960721 5.247721 6.230946 4.384824 2.470495 3.321499 1.530059 3.506528 3.340757 4.460853 3.582213 5.168745 4.358911 4.492490 0.000000 8.362997 5.932610 3.611887 2.481831 4.570435 4.593163 6.009709 4.512932 2.449781 3.815712 2.457150 2.895429 1.376574 1.415127 6.404850 5.161979 0.000000 10.957411 6.729489 1.466548 1.468019 6.691163 6.777463 8.198427 6.533480 4.580459 6.002343 2.280548 3.630107 2.281335 4.588836 9.098752 6.295149 3.632961 0.000000 3.102225 5.789662 7.153847 8.141884 2.400398 2.133418 1.120698 3.408755 4.068675 2.606882 6.091159 4.736959 6.799290 5.041845 2.181058 3.949399 6.394754 8.360961 0.000000 2.979869 4.567300 7.489577 8.408308 3.731669 2.136782 1.112396 2.632343 4.566589 3.353600 6.461391 5.204334 7.111484 5.427507 2.195782 3.051171 6.703673 8.643182 1.795364 0.000000 5.783258 3.049052 5.153502 5.300996 3.906878 2.138466 3.420972 1.116188 2.551314 2.721002 3.999079 3.324653 4.115355 2.735220 3.982169 2.185406 3.602091 5.867030 4.252897 3.692859 0.000000 4.531152 3.007451 6.690391 7.067198 4.361795 2.129189 2.633717 1.115728 3.910743 3.392466 5.595144 4.691650 5.869242 4.290039 3.079758 2.188997 5.327685 7.539795 3.692199 2.497960 1.783252 0.000000 7.373114 4.988116 2.817462 4.467465 3.273223 3.444780 4.555709 3.804081 2.196756 2.722102 2.163465 1.087277 3.454651 3.451890 5.769615 3.482219 3.982412 4.189257 4.448895 4.976543 3.842922 4.907246 0.000000 6.467613 5.870650 5.221264 4.618489 3.348231 3.332900 4.509857 3.601904 2.156934 2.705263 3.851921 3.447103 3.357847 1.091507 4.532186 4.777090 2.159674 5.621489 4.980735 5.353606 2.887771 4.182599 4.345974 0.000000 2.523595 6.678007 8.073177 8.370285 2.929788 2.803566 2.188841 3.897279 4.418916 3.133496 6.775358 5.619347 6.990795 4.730399 1.107120 5.136336 6.128127 8.993275 2.484415 3.115694 4.333558 3.833618 5.794940 4.138254 0.000000 2.518982 5.588249 8.249965 8.452082 4.014139 2.711384 2.202863 3.123882 4.731296 3.664024 6.971860 5.902594 7.117818 4.938153 1.102371 4.432096 6.244520 9.108111 3.118745 2.625103 3.613285 2.589549 6.134424 4.350383 1.790175 0.000000 6.601285 2.519895 4.234787 5.471911 4.212530 2.784698 3.835507 2.197068 3.054104 3.194066 3.569200 2.739900 4.470906 4.056059 5.107081 1.105128 4.711165 5.371501 4.235768 3.757572 2.539024 3.120158 2.539463 4.699880 5.584085 5.171287 0.000000 5.508355 2.520913 5.994800 7.199847 4.586518 2.743103 3.107422 2.200782 4.232558 3.742531 5.280585 4.266626 6.122401 5.227059 4.414785 1.103815 6.135723 7.156635 3.608340 2.545471 3.121055 2.581974 3.922114 5.588645 5.177867 4.510883 1.785927 0.000000 8.925701 6.607941 4.469285 2.815763 5.395396 5.397443 6.768490 5.247782 3.438024 4.689770 3.453905 3.982277 2.162537 2.189655 6.972809 6.016589 1.086873 4.189785 7.219911 7.481789 4.248732 5.927611 5.069183 2.503939 6.640275 6.699098 5.663151 7.022257 0.000000 11.650474 7.775303 2.085129 2.085429 7.153729 7.530564 8.913462 7.435988 5.229282 6.616746 2.978678 4.262798 2.978679 5.235200 9.804528 7.225782 4.263651 1.098292 8.973213 9.421365 6.797578 8.470108 4.743771 6.244470 9.610980 9.885052 6.262464 8.036656 4.745270 0.000000 11.450554 6.517814 2.084854 2.085161 7.438654 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6.385071 5.296305 3.763561 4.191309 2.416045 2.511520 3.852145 3.025875 0.000000 4.986967 5.179907 5.017100 5.689341 1.272657 1.407676 2.461480 2.558895 1.505003 0.000000 8.712019 6.609824 1.415556 2.322718 4.266573 4.852912 6.181580 5.095593 2.405116 3.766431 0.000000 7.453045 5.979073 2.519067 3.643769 2.936791 3.682502 4.913725 4.161648 1.427663 2.501940 1.392241 0.000000 9.061546 6.690697 2.322384 1.411661 5.017703 5.178093 6.596733 5.208281 2.794085 4.295525 1.413972 2.455586 0.000000 6.857694 5.408468 4.184958 3.754658 3.579939 3.099771 4.494214 3.221279 1.419686 2.557983 2.784164 2.473447 2.399849 0.000000 2.027568 6.221430 8.107729 8.468751 3.201453 2.471991 1.536669 3.565180 4.444420 3.149308 6.809108 5.618911 7.066779 4.832550 0.000000 5.964123 2.027838 6.555124 7.044105 4.265741 2.478720 3.200797 1.541182 3.787221 3.330769 5.475702 4.527954 5.823844 4.286280 4.574814 0.000000 8.253504 6.157221 3.647339 2.520119 4.777697 4.490797 5.908193 4.431573 2.478685 3.864039 2.456307 2.890314 1.396923 1.420322 6.227590 5.338424 0.000000 10.978475 8.305101 1.486881 1.491530 6.514648 7.118918 8.479887 7.202147 4.659649 6.067433 2.311180 3.675657 2.310411 4.652229 9.052906 7.509364 3.680279 0.000000 3.085557 5.507750 7.387835 8.285363 2.429604 2.134205 1.103436 3.286805 4.107209 2.622826 6.265674 4.908895 6.897967 5.025129 2.168340 3.584821 6.405573 8.574427 0.000000 3.061948 4.484338 8.162599 8.668396 3.756972 2.120349 1.102923 2.539484 4.622085 3.355099 6.922216 5.696213 7.278158 5.147687 2.179287 2.951781 6.533833 9.194794 1.796488 0.000000 6.111717 3.091569 5.742808 5.604240 4.003979 2.133057 3.450780 1.098577 2.629799 2.746895 4.446414 3.760079 4.343422 2.460168 4.278925 2.165813 3.499434 6.405624 4.180814 3.596399 0.000000 4.958924 3.046951 7.395104 7.344390 4.443722 2.121057 2.690061 1.104344 3.957787 3.403254 6.081848 5.191413 6.048159 3.914397 3.458882 2.183341 5.103724 8.140741 3.638586 2.370288 1.779972 0.000000 7.411751 6.298819 2.847303 4.503467 2.736133 3.927219 4.938962 4.573593 2.195302 2.699399 2.181479 1.092449 3.455029 3.463702 5.748050 4.697423 3.982065 4.229589 4.690533 5.741149 4.397290 5.636226 0.000000 6.299622 5.318022 5.278278 4.670697 3.843223 2.895390 4.161250 2.941338 2.180151 2.777919 3.878404 3.460656 3.392486 1.095144 4.287891 4.279335 2.170574 5.685262 4.889444 4.729033 2.254277 3.350613 4.362495 0.000000 2.551289 6.918993 7.676605 8.104959 2.707886 2.790732 2.193838 4.104964 4.184889 2.952631 6.423031 5.254104 6.729594 4.641650 1.098833 5.154757 5.979521 8.619611 2.493947 3.100701 4.652390 4.207491 5.352173 4.217120 0.000000 2.550810 6.135685 8.403737 8.455789 3.941289 2.767071 2.208885 3.518157 4.662997 3.603907 7.038911 5.978153 7.079278 4.725724 1.100329 4.742506 6.066486 9.206498 3.105334 2.551578 4.104157 3.151862 6.287769 3.968018 1.818078 0.000000 6.593438 2.553507 5.702828 6.439828 4.062176 2.815361 3.717625 2.204018 3.426760 3.200363 4.756969 3.843935 5.282985 4.136734 5.124836 1.100554 5.053813 6.734041 3.869541 3.714367 2.498451 3.108362 3.911818 4.409383 5.518421 5.417941 0.000000 5.478425 2.549643 7.364254 8.032278 4.435356 2.770469 2.953706 2.217339 4.521014 3.741352 6.316428 5.237467 6.780588 5.160741 4.417567 1.100537 6.308806 8.418661 3.174504 2.470780 3.105517 2.574826 5.228782 5.090301 5.102781 4.718616 1.810723 0.000000 8.792204 6.585516 4.498548 2.835276 5.704984 5.207032 6.590412 5.002341 3.474026 4.753832 3.450999 3.982523 2.176893 2.200186 6.776600 6.006530 1.092421 4.223833 7.202613 7.146724 4.002779 5.499115 5.074004 2.520800 6.572279 6.452137 5.843397 7.003768 0.000000 11.403617 9.302051 2.123098 2.123353 6.912661 7.761169 9.064021 7.992269 5.254526 6.611879 2.980651 4.264004 2.978984 5.244637 9.508441 8.394245 4.266793 1.104760 9.121336 9.857929 7.222462 8.917339 4.741534 6.245043 8.964943 9.681023 7.637056 9.269434 4.737334 0.000000 11.786021 8.449750 2.120496 2.121774 7.325899 7.786209 9.173405 7.716054 5.419647 6.819711 3.092460 4.410240 3.089691 5.413124 9.860581 7.859078 4.412622 1.101331 9.262313 9.811250 6.897616 8.660495 4.890851 6.436237 9.499665 10.007981 7.029915 8.787450 4.877353 1.842002 0.000000 0.2405594 0.1155577 0.0831805 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8778 NPrTT= 43752 LenC2= 7981 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 5.23D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -771.008062147621 -770.902159577742 0.105902569879 -771.172365112795 -0.270205535053 -771.144128254189 0.028236858605 -771.247314811658 -0.103186557468 -771.276350395188 -0.029035583530 -771.277473401837 -0.001123006648 -771.277658824329 -0.000185422492 -771.277696714848 -0.000037890519 -771.277697717464 -0.000001002616 -771.277697881690 -0.000000164225 -771.277697904328 -0.000000022639 -771.277697905245 -0.000000000917 -771.277697905394 -0.000000000148 -771.277697905444 -0.000000000050 -771.277697905 15 7.506312357173e+02 -4.281069783354e+03 1.513033592895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953176. IVT= 150900 IEndB= 150900 NGot= 939524096 MDV= 703135481 LenX= 703135481 LenY= 703091776 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.20869372e+00 -5.49837350e-01 4.59758629e-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 31 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018269963 0.000518311 -0.002790360 0.004672286 -0.016659279 0.008257285 0.002494204 -0.006306826 -0.014146520 0.013314696 0.001937991 0.010847740 -0.019663136 0.060010999 -0.037327248 -0.002829788 -0.009411407 0.004143162 0.005252643 0.000093051 -0.013551948 0.000928314 0.006078744 0.010255871 -0.010314930 -0.003120921 -0.008626668 0.007514607 -0.048670467 0.030421528 0.004409408 0.006579413 0.017505464 -0.005118782 0.000905010 -0.000866042 -0.009427797 -0.005562616 -0.016970053 -0.000492853 0.005121290 0.012131625 0.015483730 0.007632821 0.007983887 -0.002092480 0.010352744 -0.014670286 -0.003482277 0.004204037 0.006834716 0.007354144 -0.001866942 -0.001090138 0.001205349 -0.003850989 0.009830281 0.002235301 0.003661657 0.003529697 -0.005054242 -0.002262052 -0.006616165 0.003776998 0.001225877 -0.005212986 -0.000656115 -0.001031662 -0.003489869 -0.002380835 0.000728531 0.000777048 -0.001482578 -0.003664094 -0.002414720 -0.001193191 -0.002530302 -0.001006522 -0.001056742 -0.000374525 0.004025843 -0.000902902 -0.000578988 0.002631538 0.001804657 0.000940819 0.003051328 0.006771801 -0.003169835 -0.001244499 0.007200472 -0.000930391 -0.002202990 0.060010999 0.011783417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.290653408360 -771.290684511556 -0.000031103196 -771.290684727941 -0.000000216385 -771.290684722887 0.000000005055 -771.290684853124 -0.000000130237 -771.290684861733 -0.000000008609 -771.290684862475 -0.000000000742 -771.290684862705 -0.000000000230 -771.290684862688 0.000000000017 -771.290684863 9 7.500023295513e+02 -4.235288734435e+03 1.490547527714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953176. IVT= 150900 IEndB= 150900 NGot= 939524096 MDV= 703135481 LenX= 703135481 LenY= 703091776 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21365 0.76936 0.96337 1.35360 1.33644 0.21290 0.55905 0.53499 0.02383 0.02611 0.02509 1.21408 0.76868 1.35727 1.06451 1.23052 0.54744 0.30638 0.44513 0.02624 0.02380 0.02158 1.13242 0.85925 0.95478 0.90924 0.94389 1.32694 1.13441 0.16623 0.46736 0.36629 1.13242 0.85924 0.95507 0.90917 1.00169 1.32667 1.07608 0.23359 0.46997 0.29331 1.13253 0.85917 0.97136 0.87909 1.29152 1.06153 1.01936 0.42537 0.33177 0.28647 1.15926 0.83102 0.82033 0.72404 0.94305 1.01025 1.10185 0.07288 0.21242 0.28333 1.17433 0.81420 0.73686 0.62979 0.76688 0.90773 0.96117 0.06700 0.08417 0.17335 1.17433 0.81419 0.73546 0.64712 0.98379 0.77435 0.87777 0.22141 0.02542 0.12532 1.17432 0.81395 0.75001 0.44265 0.88892 0.80992 0.91290 -0.09723 0.23170 -0.27081 1.17452 0.81395 0.78714 0.28578 0.89626 0.79128 0.80279 0.08632 0.12099 0.10880 1.17438 0.81393 0.77240 0.31372 0.85964 0.84938 0.85593 -0.05164 0.21126 -0.01145 1.17431 0.81404 0.74626 0.57629 0.89270 0.78464 0.95777 0.10403 0.22745 0.22061 1.17440 0.81394 0.77447 0.32273 0.76805 0.84220 0.94892 -0.03698 0.20236 0.01016 1.17437 0.81404 0.74838 0.55967 0.92144 0.77685 0.91596 0.13518 0.25101 0.07352 1.17448 0.81412 0.73144 0.80432 0.71373 0.92822 0.93878 0.13571 0.18366 0.25408 1.17449 0.81413 0.73241 0.79850 0.96996 0.74193 0.86650 0.30325 0.09540 0.16042 1.17432 0.81415 0.74716 0.53646 0.90068 0.79526 0.93940 0.03050 0.24277 0.15649 1.17463 0.81398 0.77829 0.62279 0.82613 1.02533 0.63906 0.05952 0.21172 0.05154 0.50631 0.20906 0.51416 0.25148 0.51255 0.20312 0.51202 0.23580 0.50683 0.20449 0.51493 0.22738 0.50784 0.16788 0.51038 0.21271 0.50894 0.19782 0.51091 0.20123 0.51024 0.23071 0.51372 0.24521 0.51401 0.24081 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 31 Br Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.018397 -0.005638 -0.260797 -0.257225 -0.258179 -0.158440 -0.315469 -0.379151 0.343669 0.132166 0.212443 -0.498099 0.179748 -0.370419 -0.678522 -0.656999 -0.337188 -0.202991 0.284636 0.234362 0.284332 0.252181 0.288687 0.257690 0.324279 0.276912 0.293240 0.287860 0.259048 0.241074 0.245187 0.00000 1.30506142e+00 -3.11141435e-01 7.68181483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3171 -0.7908 1.9525 3.9295 -123.7416 -138.1066 -126.0527 8.8174 -6.2401 7.5842 5.5587 -8.8063 3.2476 8.8174 -6.2401 7.5842 431.3404 145.9848 1.7657 106.5714 9.7704 -25.9209 72.0286 28.9131 -11.9347 -15.2375 -8016.2261 -2964.8131 -746.5341 142.8305 -110.3706 -164.1101 261.5661 63.6571 268.3628 -1858.6030 -1542.0317 -595.5840 84.7581 16.5419 -25.2089 0 -771.2906849 6.798E-9 9.311E-6 4.1327667,-6.5472668,2.4145002,6.5555497,-4.6393531,5.6387019 C01 [X(C12H13Br2N1O3)] 1.3050614 -0.3111414 0.7681815 @ 0.000004352 0.000003849 0.000007010 -0.000001369 -0.000004236 -0.000005657 -0.000032038 -0.000024235 0.000015941 -0.000014689 -0.000028465 -0.000032232 -0.000000613 -0.000002482 0.000012528 -0.000007523 0.000004994 -0.000004664 -0.000002043 -0.000002055 0.000003563 -0.000009239 0.000001876 0.000001440 -0.000006582 0.000004282 -0.000006963 0.000013542 0.000008657 -0.000008140 0.000018592 0.000009853 -0.000007773 -0.000003435 0.000001618 -0.000002336 -0.000001336 0.000006381 -0.000000039 0.000001893 -0.000009338 0.000010162 0.000005765 0.000002561 0.000003575 -0.000000870 0.000000731 -0.000010395 0.000002026 -0.000002337 0.000005595 0.000022375 0.000023220 0.000025629 0.000005405 0.000004159 0.000008045 -0.000004027 -0.000003619 -0.000002196 -0.000001178 -0.000005357 -0.000004459 0.000001343 -0.000003371 -0.000000546 -0.000000815 0.000003421 0.000001791 0.000003049 -0.000000361 0.000000107 0.000000753 0.000006696 0.000006071 -0.000000643 -0.000001467 0.000003215 -0.000001183 0.000002693 -0.000005148 -0.000000747 0.000002272 -0.000004617 0.000002526 -0.000005469 -0.000001845 0.000003736 -0.000000393 -0.000002250 0.000002973 0.000005920 -0.000005411 365.94129999999984 AuxInfo=1/0/N:14,17,15,16,7,8,12,18,9,13,11,10,1,2,6,5,4,3/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:31BrBrOOO1NCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s5s6s9;s3;s9s11;s4s11;s9;s1s7;s2s8;s13s14;s3s4;s7;s7;s8;s8;s12;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251720 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.94129999999984 0 1 AuxInfo=1/0/N:14,17,15,16,7,8,12,18,9,13,11,10,1,2,6,5,4,3/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:31BrBrOOO1NCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s5s6s9;s3;s9s11;s4s11;s9;s1s7;s2s8;s13s14;s3s4;s7;s7;s8;s8;s12;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31981.inp" -scrdir="/scratch/" chk=000251720-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251720 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000108 0.000036 0.078481 0.027688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.572716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.4481747776 208 474 208 65 65 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 31 31 31 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 0 365.94129999999984 AuxInfo=1/0/N:14,17,15,16,7,8,12,18,9,13,11,10,1,2,6,5,4,3/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:31BrBrOOO1NCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s5s6s9;s3;s9s11;s4s11;s9;s1s7;s2s8;s13s14;s3s4;s7;s7;s8;s8;s12;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.511328 0.000000 9.953090 7.588623 0.000000 10.464441 7.706850 2.401718 0.000000 4.746693 6.228924 5.341126 6.349608 0.000000 4.283517 4.285910 6.146864 6.577981 2.324812 0.000000 2.926234 4.991181 7.424649 8.004049 2.720664 1.489589 0.000000 5.245667 2.931559 6.374135 6.523650 3.680399 1.483670 2.537265 0.000000 6.385071 5.296305 3.763561 4.191309 2.416045 2.511520 3.852145 3.025875 0.000000 4.986967 5.179907 5.017101 5.689341 1.272656 1.407676 2.461480 2.558895 1.505003 0.000000 8.712019 6.609823 1.415557 2.322718 4.266572 4.852912 6.181580 5.095593 2.405115 3.766431 0.000000 7.453045 5.979073 2.519067 3.643768 2.936791 3.682502 4.913725 4.161649 1.427663 2.501940 1.392241 0.000000 9.061547 6.690697 2.322384 1.411661 5.017703 5.178093 6.596733 5.208282 2.794085 4.295526 1.413972 2.455586 0.000000 6.857695 5.408469 4.184958 3.754658 3.579939 3.099771 4.494214 3.221279 1.419686 2.557983 2.784163 2.473446 2.399848 0.000000 2.027568 6.221430 8.107730 8.468752 3.201453 2.471990 1.536669 3.565180 4.444421 3.149308 6.809108 5.618911 7.066780 4.832550 0.000000 5.964124 2.027838 6.555124 7.044104 4.265741 2.478721 3.200798 1.541183 3.787221 3.330770 5.475701 4.527954 5.823844 4.286280 4.574814 0.000000 8.253504 6.157222 3.647339 2.520119 4.777698 4.490797 5.908194 4.431573 2.478685 3.864040 2.456306 2.890314 1.396923 1.420322 6.227591 5.338424 0.000000 10.978476 8.305101 1.486881 1.491530 6.514648 7.118918 8.479886 7.202147 4.659648 6.067434 2.311180 3.675656 2.310411 4.652228 9.052906 7.509363 3.680279 0.000000 3.085557 5.507750 7.387834 8.285363 2.429604 2.134205 1.103436 3.286805 4.107209 2.622825 6.265673 4.908895 6.897967 5.025129 2.168339 3.584821 6.405573 8.574426 0.000000 3.061949 4.484338 8.162598 8.668396 3.756971 2.120349 1.102923 2.539484 4.622085 3.355099 6.922216 5.696213 7.278158 5.147687 2.179286 2.951781 6.533834 9.194794 1.796488 0.000000 6.111717 3.091570 5.742808 5.604240 4.003979 2.133057 3.450780 1.098577 2.629799 2.746895 4.446414 3.760079 4.343422 2.460169 4.278925 2.165813 3.499434 6.405624 4.180814 3.596399 0.000000 4.958924 3.046952 7.395104 7.344390 4.443721 2.121057 2.690061 1.104343 3.957787 3.403254 6.081847 5.191412 6.048158 3.914397 3.458882 2.183342 5.103724 8.140740 3.638585 2.370288 1.779972 0.000000 7.411751 6.298819 2.847303 4.503467 2.736133 3.927219 4.938962 4.573593 2.195301 2.699399 2.181479 1.092449 3.455029 3.463702 5.748051 4.697423 3.982065 4.229589 4.690532 5.741149 4.397290 5.636225 0.000000 6.299622 5.318022 5.278278 4.670698 3.843223 2.895390 4.161250 2.941338 2.180152 2.777919 3.878403 3.460656 3.392486 1.095145 4.287891 4.279335 2.170574 5.685262 4.889443 4.729032 2.254277 3.350612 4.362495 0.000000 2.551290 6.918993 7.676605 8.104958 2.707886 2.790732 2.193837 4.104963 4.184889 2.952630 6.423030 5.254103 6.729593 4.641649 1.098834 5.154757 5.979520 8.619610 2.493946 3.100700 4.652389 4.207491 5.352173 4.217120 0.000000 2.550811 6.135685 8.403738 8.455790 3.941289 2.767071 2.208884 3.518157 4.662998 3.603907 7.038911 5.978153 7.079278 4.725725 1.100329 4.742506 6.066486 9.206498 3.105333 2.551578 4.104156 3.151862 6.287770 3.968018 1.818078 0.000000 6.593438 2.553507 5.702828 6.439828 4.062175 2.815361 3.717625 2.204019 3.426759 3.200363 4.756969 3.843935 5.282985 4.136734 5.124836 1.100554 5.053813 6.734041 3.869541 3.714367 2.498452 3.108362 3.911817 4.409383 5.518421 5.417941 0.000000 5.478425 2.549643 7.364254 8.032278 4.435355 2.770469 2.953706 2.217338 4.521014 3.741352 6.316427 5.237467 6.780588 5.160741 4.417566 1.100536 6.308806 8.418660 3.174504 2.470780 3.105517 2.574826 5.228782 5.090300 5.102780 4.718616 1.810723 0.000000 8.792205 6.585516 4.498549 2.835275 5.704984 5.207032 6.590412 5.002341 3.474027 4.753833 3.450999 3.982523 2.176893 2.200186 6.776601 6.006530 1.092421 4.223832 7.202612 7.146724 4.002779 5.499115 5.074004 2.520801 6.572279 6.452138 5.843397 7.003768 0.000000 11.403617 9.302051 2.123098 2.123353 6.912661 7.761169 9.064021 7.992269 5.254526 6.611879 2.980651 4.264003 2.978984 5.244636 9.508441 8.394245 4.266793 1.104760 9.121335 9.857929 7.222462 8.917338 4.741534 6.245043 8.964942 9.681023 7.637056 9.269434 4.737333 0.000000 11.786022 8.449749 2.120497 2.121774 7.325899 7.786209 9.173405 7.716054 5.419646 6.819712 3.092460 4.410240 3.089692 5.413123 9.860581 7.859078 4.412622 1.101331 9.262312 9.811250 6.897616 8.660494 4.890851 6.436237 9.499665 10.007981 7.029915 8.787450 4.877353 1.842003 0.000000 C12H13Br2NO3 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 0 365.94129999999984 AuxInfo=1/0/N:14,17,15,16,7,8,12,18,9,13,11,10,1,2,6,5,4,3/E:(3,4)(5,6)(13,14)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:31BrBrOOO1NCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s5s6s9;s3;s9s11;s4s11;s9;s1s7;s2s8;s13s14;s3s4;s7;s7;s8;s8;s12;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405594 0.1155576 0.0831805 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= 8778 NPrTT= 43752 LenC2= 7981 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 5.23D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -771.032255030721 -770.678850469833 0.353404560888 -771.062613295402 -0.383762825569 -771.276152452598 -0.213539157196 -771.284508073293 -0.008355620695 -771.289892151883 -0.005384078590 -771.290547076580 -0.000654924697 -771.290630553255 -0.000083476674 -771.290655545453 -0.000024992199 -771.290659583992 -0.000004038539 -771.290660777074 -0.000001193082 -771.290660951782 -0.000000174708 -771.290660963654 -0.000000011872 -771.290660965102 -0.000000001447 -771.290660965292 -0.000000000190 -771.290660965289 0.000000000003 -771.290660965 16 7.500024084037e+02 -4.235288921071e+03 1.490547676924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953516. IVT= 151240 IEndB= 151240 NGot= 939524096 MDV= 703135141 LenX= 703135141 LenY= 703091436 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523574 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811705. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 9.68D-15 1.04D-09 XBig12= 4.65D+02 1.07D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.68D-15 1.04D-09 XBig12= 1.64D+02 2.78D+00. 93 vectors produced by pass 2 Test12= 9.68D-15 1.04D-09 XBig12= 1.05D+00 1.16D-01. 93 vectors produced by pass 3 Test12= 9.68D-15 1.04D-09 XBig12= 1.34D-03 4.68D-03. 73 vectors produced by pass 4 Test12= 9.68D-15 1.04D-09 XBig12= 1.99D-07 4.77D-05. 8 vectors produced by pass 5 Test12= 9.68D-15 1.04D-09 XBig12= 1.59D-11 2.83D-07. 3 vectors produced by pass 6 Test12= 9.68D-15 1.04D-09 XBig12= 2.20D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.492 1.872 157.455 -5.589 16.421 133.274 424.247 -3.515 254.122 -21.408 62.893 286.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2263.800S Thu Feb 8 18:51:42 2018 -18.82940 -18.82678 -18.75071 -14.05782 -10.03267 -10.01836 -9.99117 -9.98888 -9.96942 -9.96738 -9.95913 -9.95729 -9.94139 -9.93582 -9.93445 -9.93346 -1.04652 -0.96522 -0.96331 -0.87691 -0.80936 -0.77057 -0.75817 -0.72447 -0.70918 -0.69979 -0.67580 -0.64059 -0.60417 -0.59407 -0.58549 -0.57815 -0.52123 -0.50243 -0.48397 -0.47882 -0.47515 -0.46408 -0.44179 -0.43570 -0.42244 -0.41859 -0.40951 -0.40168 -0.38491 -0.37744 -0.37422 -0.36499 -0.35855 -0.35193 -0.34891 -0.34155 -0.33775 -0.33424 -0.32923 -0.32817 -0.29329 -0.25860 -0.25384 -0.24929 -0.24550 -0.24412 -0.22940 -0.21900 -0.20293 -0.08223 -0.07073 -0.05747 -0.05307 -0.01835 0.01155 0.02289 0.02513 0.03529 0.03979 0.04139 0.04944 0.05509 0.06175 0.07729 0.08228 0.08610 0.09272 0.09496 0.11227 0.11513 0.12195 0.12720 0.12929 0.14158 0.15364 0.15634 0.16106 0.16306 0.16589 0.17547 0.18404 0.19240 0.19579 0.20347 0.21456 0.21897 0.22469 0.23245 0.24261 0.24952 0.25703 0.26407 0.27762 0.28365 0.29238 0.29780 0.30501 0.31274 0.32161 0.32606 0.32982 0.34658 0.35138 0.35939 0.37288 0.37376 0.38446 0.38663 0.38829 0.39657 0.40001 0.41307 0.41732 0.42629 0.43345 0.44210 0.44804 0.45269 0.45618 0.46870 0.47238 0.47908 0.48661 0.49799 0.51658 0.51700 0.53811 0.56759 0.57452 0.60182 0.61064 0.62699 0.66246 0.68480 0.72133 0.73387 0.73972 0.75833 0.79213 0.80006 0.80803 0.81958 0.82611 0.85728 0.87370 0.89978 0.90567 0.91599 0.94360 0.94505 0.96197 0.97810 0.99203 1.01196 1.02280 1.04427 1.06275 1.06586 1.09513 1.10413 1.12572 1.12734 1.16694 1.17384 1.19347 1.22459 1.23792 1.33269 1.36988 1.41921 1.46799 1.69390 1.73491 1.74330 6.28591 6.51847 22.25953 22.43841 22.45964 22.47825 22.49155 22.54165 22.56252 22.57781 22.61495 22.62715 22.68868 22.75584 31.48897 41.51179 41.52582 41.55690 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 31 Br Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.018380 -0.005654 -0.260818 -0.257191 -0.258121 -0.158384 -0.315439 -0.379067 0.343650 0.132021 0.212540 -0.498114 0.179629 -0.370306 -0.678611 -0.657015 -0.337193 -0.203013 0.284644 0.234343 0.284321 0.252163 0.288668 0.257660 0.324311 0.276937 0.293253 0.287863 0.259034 0.241074 0.245194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O N C C C C C C C C C C C C -0.018380 -0.005654 -0.260818 -0.257191 -0.258121 -0.158384 0.203548 0.157417 0.343650 0.132021 0.212540 -0.209446 0.179629 -0.112646 -0.077363 -0.075900 -0.078159 0.283255 0.00000 -1.32832387e+00 3.80693296e-01 6.93097733e-01 2.63491501e+02 1.87186352e+00 1.57455290e+02 -5.58902075e+00 1.64213160e+01 1.33273797e+02 -3.3537 -0.0001 0.0005 0.0006 2.0596 5.5694 17.1260 24.9517 29.6606 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 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|A|A|A 16.9737 24.9191 29.6390 47.6760 60.1360 66.7705 80.0214 92.3106 97.4293 141.6323 156.4778 183.7409 218.0947 221.3543 241.0279 300.1015 329.4627 377.7744 404.8901 416.0280 431.9369 497.0416 555.5945 587.0843 620.4149 628.7259 662.9484 680.3606 700.7056 713.3319 741.2320 764.9406 770.3323 778.8406 822.1719 830.8772 851.8596 891.7682 930.7544 940.8029 969.7690 973.5645 999.3596 1033.1901 1050.8088 1059.3799 1067.9006 1095.5707 1108.1899 1123.0582 1143.4151 1191.8878 1217.4751 1231.7123 1232.4818 1246.3399 1263.8095 1280.0338 1305.9404 1347.0867 1353.7113 1363.2123 1379.1322 1384.5995 1443.7594 1444.9545 1450.4018 1455.5816 1471.6884 1481.5240 1487.0298 1552.6571 1607.9018 1621.6694 3015.0987 3027.4228 3033.4368 3057.0949 3064.0865 3095.0118 3107.2685 3117.3439 3145.5483 3147.2270 3157.5663 3183.0951 3185.7685 9.7771 13.7742 8.9683 5.2812 2.5239 2.8925 4.1910 5.0108 3.1056 13.3529 6.6530 4.8352 4.9529 5.6387 5.4637 7.9390 4.0937 4.2415 4.7780 3.9247 3.9503 4.7556 6.8471 6.4793 6.4187 5.6535 5.2541 8.1977 5.0328 5.6441 3.7692 1.2121 1.2021 6.1617 1.4431 6.5983 5.7972 1.5346 3.0181 1.3167 1.7585 2.8651 1.5642 4.6837 4.0851 3.0576 1.4719 1.9047 1.5808 1.0480 1.4050 1.8788 2.0274 1.1673 1.3555 2.8792 1.4190 1.5912 1.2538 1.2829 1.2680 1.3624 2.4626 2.4333 1.8779 1.6059 1.1120 1.1232 1.7375 1.2732 1.4218 7.8065 7.9958 8.2054 1.0567 1.0602 1.0649 1.0566 1.0565 1.1053 1.1155 1.0993 1.0920 1.1085 1.1120 1.0947 1.0947 0.0017 0.0050 0.0046 0.0071 0.0054 0.0076 0.0158 0.0252 0.0174 0.1578 0.0960 0.0962 0.1388 0.1628 0.1870 0.4213 0.2618 0.3566 0.4615 0.4002 0.4342 0.6922 1.2453 1.3158 1.4557 1.3167 1.3605 2.2357 1.4559 1.6921 1.2201 0.4179 0.4203 2.2022 0.5747 2.6838 2.4786 0.7190 1.5405 0.6867 0.9744 1.6000 0.9204 2.9458 2.6577 2.0218 0.9890 1.3470 1.1438 0.7788 1.0823 1.5726 1.7706 1.0434 1.2132 2.6351 1.3354 1.5361 1.2598 1.3716 1.3691 1.4917 2.7597 2.7484 2.3063 1.9756 1.3782 1.4021 2.2172 1.6466 1.8524 11.0882 12.1795 12.7137 5.6601 5.7249 5.7733 5.8182 5.8439 6.2383 6.3454 6.2939 6.3661 6.4689 6.5319 6.5351 6.5460 0.2555 0.2100 0.1718 0.4793 13.5941 2.7701 1.3817 4.8689 2.7199 1.1846 1.0181 5.0279 1.6016 2.8463 0.1715 0.3318 16.9204 7.9374 1.2036 10.6517 8.0187 23.5183 8.9059 37.1277 16.0632 10.3633 46.9755 10.7902 1.8160 10.3289 23.8070 15.4165 3.6658 28.0977 42.7782 46.6021 7.0204 25.0669 0.9103 2.0727 72.8960 104.2283 6.4166 2.3777 0.5283 13.9885 5.8512 81.9734 39.1387 1.1477 12.3534 24.4882 4.3675 23.9839 7.2698 248.2114 49.6565 206.1311 37.0978 40.8484 6.4574 1.8239 24.8193 168.3914 46.9205 77.7937 6.8984 46.5647 87.2900 10.3078 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