Gaussian 09 GINC-KIMIK2064 CBGUSER 000129854 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 341.5229999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9252.inp" -scrdir="/scratch/" chk=000129854.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129854 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 35 16 16 14 12 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 78.9183361 34.9688527 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 12.0000000 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 2 0 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 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 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 12 20 8 18 7 18 23 7 8 10 11 9 14 15 12 21 13 22 13 24 16 25 17 26 19 27 19 28 20 29 30 31 1.8902 1.7707 1.24 1.2283 1.3978 1.4001 1.0162 1.3763 1.494 1.3779 1.3949 1.4544 1.3949 1.3949 1.3948 1.0858 1.3948 1.0801 1.3949 1.0871 1.3948 1.0797 1.3948 1.0869 1.3949 1.0865 1.3948 1.0861 1.5105 1.086 1.0933 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 7 7 8 5 5 6 3 3 6 8 8 14 6 6 12 7 7 13 1 1 10 11 11 12 9 9 16 9 9 17 14 14 19 15 15 19 4 4 5 16 16 17 2 2 2 18 18 30 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 19 19 19 20 20 20 20 20 20 18 23 23 8 10 10 6 11 11 6 9 9 14 15 15 12 21 21 13 22 22 10 13 13 12 24 24 16 25 25 17 26 26 19 27 27 19 28 28 5 20 20 17 29 29 18 30 31 30 31 31 128.058 115.8508 116.0892 120.0867 122.6213 117.292 122.3014 118.9976 118.701 117.3255 120.2632 122.4113 120.0473 119.9567 119.996 118.6757 123.4144 116.8598 120.0014 124.8365 115.1621 119.9989 120.0078 119.9933 120.0073 119.1643 120.8284 119.9966 126.3907 112.5624 120.0038 121.4577 118.5384 120.0075 120.1322 119.8113 120.0025 120.0194 119.9779 126.9602 120.4411 112.5898 119.9937 120.0083 119.9952 107.7624 109.1339 109.1865 111.8061 109.8717 109.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 23 23 7 7 23 23 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 8 8 15 15 8 8 14 14 6 6 21 21 7 7 22 22 1 1 10 10 9 9 25 25 9 9 26 26 14 14 27 27 15 15 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 7 7 7 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 6 11 6 11 4 20 4 20 5 11 5 11 3 9 3 9 12 21 12 21 13 22 13 22 14 15 14 15 16 25 16 25 17 26 17 26 1 13 1 13 12 24 12 24 11 24 11 24 19 27 19 27 19 28 19 28 17 29 17 29 16 29 16 29 2 30 31 2 30 31 179.9462 0.0007 0.4717 -179.4738 -1.0916 179.9988 178.3818 -0.5277 0.0872 -179.9671 -179.9516 -0.0059 35.0042 -145.0181 -144.959 35.0186 0.0021 -167.8966 179.9643 12.0656 179.9516 -0.154 0.0041 179.8985 -179.9257 -0.004 0.0973 -179.9809 179.9143 12.5421 -0.0074 -167.3797 -179.9165 0.0244 0.0054 179.9463 179.9254 0.0036 -11.3866 168.6916 0.0014 179.9892 -179.9029 0.085 -179.9271 0.0853 -0.0053 -179.9929 0.0074 -177.4432 169.0214 -8.4292 -0.0033 179.8457 -179.9459 -0.0969 -0.0054 -179.393 177.4535 -1.9341 0.0033 179.391 -179.8458 -0.4581 -88.8329 151.2414 30.0307 90.1564 -29.7692 -150.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 10585 NPrTT= 53412 LenC2= 9303 LenP2D= 30085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 4.50D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00521 0.01117 0.01595 0.01613 0.01875 0.01912 0.01965 0.02084 0.02114 0.02152 0.02155 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02186 0.02209 0.02241 0.02263 0.02763 0.03635 0.03915 0.05209 0.06611 0.07253 0.14121 0.15701 0.15842 0.15907 0.15981 0.15995 0.15998 0.16001 0.16050 0.16087 0.16434 0.18752 0.21907 0.21990 0.22276 0.22512 0.22897 0.23289 0.23574 0.23812 0.23924 0.24297 0.24984 0.25042 0.26218 0.28169 0.30805 0.31535 0.34372 0.34596 0.35002 0.35125 0.35161 0.35212 0.35255 0.35280 0.35530 0.35952 0.36158 0.38348 0.41898 0.42249 0.42661 0.44159 0.45049 0.45789 0.46104 0.46383 0.46455 0.46463 0.46637 0.47341 0.48180 0.51260 0.52323 0.56604 0.85054 0.91816 0.94614 RFO step: Lambda=-8.43745270D-08. 1 2 3 0.00073685 0.00000103 0.00000000 0.00000048 0.00000022 0.00000022 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 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 3.70684 3.55970 2.42538 2.40134 2.67479 2.61085 1.97434 2.72962 2.82413 2.69128 2.68850 2.83377 2.68775 2.68661 2.64849 2.06397 2.65877 2.06192 2.66627 2.06694 2.66742 2.06902 2.66160 2.06877 2.67250 2.06959 2.67617 2.06954 2.89374 2.07039 2.07899 2.07882 2.21819 1.98433 2.08012 2.12267 2.07282 2.08692 2.07883 2.12382 2.08052 2.09894 2.06396 2.12024 2.14427 2.05411 2.08142 2.10497 2.08168 2.09614 2.10884 2.07453 2.09978 2.08672 2.08766 2.10881 2.08823 2.09012 2.10470 2.09734 2.09648 2.08859 2.10162 2.06906 2.11249 2.09743 2.08974 2.09600 2.09501 2.09297 2.09518 2.20157 2.02023 2.06138 2.09303 2.09460 2.09550 2.03327 1.85636 1.85805 1.89968 1.89985 1.91421 3.01379 -0.13445 -0.16392 2.97102 -0.01252 3.12584 -3.11623 0.02213 -0.03657 3.11150 3.06256 -0.07255 0.33590 -2.79456 -2.76290 0.38983 0.04442 -3.06669 -3.13874 0.03333 -3.08493 0.04767 0.05001 -3.10058 -2.50142 0.55111 0.62925 -2.60141 3.06712 -0.03200 0.01593 -3.08319 -3.08904 0.04715 -0.03320 3.10300 -3.13118 0.00783 -0.02032 3.11869 0.00218 3.12636 -3.13029 -0.00611 3.10722 -0.01681 -0.03179 3.12736 0.01040 -3.12501 3.10972 -0.02570 0.02406 -3.12455 -3.11200 0.02257 -0.01979 3.13248 3.11560 -0.01531 0.00257 3.13348 -3.13199 -0.00108 3.13888 1.04133 -1.04441 0.00019 -2.09737 2.10009 0.00001 -0.00003 0.00001 0.00013 0.00003 -0.00007 0.00003 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-0.00032 -0.00024 -0.00031 -0.00022 0.00000 -0.00021 -0.00001 -0.00022 -0.00022 -0.00042 0.00001 -0.00020 0.00053 0.00049 0.00044 0.00041 0.00003 0.00000 0.00006 0.00003 -0.00004 -0.00008 -0.00007 -0.00011 0.00012 0.00004 0.00033 0.00025 0.00004 0.00011 0.00025 0.00032 -0.00014 -0.00022 -0.00006 -0.00014 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00008 0.00009 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00080 -0.00085 -0.00087 -0.00137 -0.00142 -0.00144 0.00003 -0.00007 0.00001 0.00014 0.00010 -0.00006 0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00004 0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00013 -0.00002 -0.00012 0.00006 0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00005 0.00002 0.00002 -0.00001 -0.00153 -0.00170 -0.00167 -0.00235 -0.00252 -0.00249 3.70688 3.55965 2.42539 2.40145 2.67487 2.61072 1.97442 2.72970 2.82418 2.69129 2.68849 2.83378 2.68773 2.68669 2.64850 2.06396 2.65880 2.06194 2.66625 2.06694 2.66741 2.06904 2.66157 2.06877 2.67251 2.06959 2.67618 2.06954 2.89363 2.07039 2.07898 2.07888 2.21829 1.98422 2.08011 2.12275 2.07280 2.08687 2.07875 2.12388 2.08053 2.09900 2.06392 2.12021 2.14440 2.05401 2.08140 2.10497 2.08170 2.09612 2.10882 2.07449 2.09984 2.08672 2.08765 2.10882 2.08824 2.09010 2.10471 2.09734 2.09647 2.08860 2.10164 2.06899 2.11254 2.09744 2.08977 2.09596 2.09500 2.09300 2.09516 2.20169 2.02013 2.06137 2.09304 2.09458 2.09552 2.03304 1.85658 1.85795 1.89974 1.90005 1.91406 3.01497 -0.13307 -0.16352 2.97163 -0.01226 3.12701 -3.11516 0.02411 -0.03656 3.11132 3.06269 -0.07261 0.33567 -2.79462 -2.76325 0.38964 0.04447 -3.06670 -3.13857 0.03344 -3.08515 0.04710 0.04999 -3.10095 -2.50100 0.55156 0.62952 -2.60111 3.06721 -0.03187 0.01598 -3.08309 -3.08914 0.04704 -0.03326 3.10293 -3.13101 0.00788 -0.02009 3.11880 0.00230 3.12654 -3.12981 -0.00556 3.10696 -0.01714 -0.03193 3.12716 0.01040 -3.12503 3.10967 -0.02576 0.02407 -3.12452 -3.11198 0.02262 -0.01984 3.13246 3.11557 -0.01532 0.00262 3.13350 -3.13197 -0.00109 3.13735 1.03963 -1.04608 -0.00216 -2.09989 2.09759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.006056 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177630e-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 R32 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 12 20 8 18 7 18 23 7 8 10 11 9 14 15 12 21 13 22 13 24 16 25 17 26 19 27 19 28 20 29 30 31 1.9616 1.8837 1.2835 1.2707 1.4154 1.3816 1.0448 1.4445 1.4945 1.4242 1.4227 1.4996 1.4223 1.4217 1.4015 1.0922 1.407 1.0911 1.4109 1.0938 1.4115 1.0949 1.4085 1.0947 1.4142 1.0952 1.4162 1.0952 1.5313 1.0956 1.1002 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 18 7 7 8 5 5 6 3 3 6 8 8 14 6 6 12 7 7 13 1 1 10 11 11 12 9 9 16 9 9 17 14 14 19 15 15 19 4 4 5 16 16 17 2 2 2 18 18 30 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 19 19 19 20 20 20 20 20 20 18 23 23 8 10 10 6 11 11 6 9 9 14 15 15 12 21 21 13 22 22 10 13 13 12 24 24 16 25 25 17 26 26 19 27 27 19 28 28 5 20 20 17 29 29 18 30 31 30 31 31 127.093 113.6937 119.1819 121.6201 118.7638 119.5717 119.1082 121.6858 119.205 120.2603 118.256 121.4807 122.8579 117.6918 119.2565 120.6058 119.2714 120.0997 120.8276 118.8616 120.3088 119.5603 119.6139 120.8256 119.647 119.7549 120.5904 120.1686 120.1193 119.6676 120.414 118.5485 121.0368 120.1742 119.7331 120.0918 120.0355 119.9184 120.0449 126.1405 115.7508 118.1085 119.9221 120.0118 120.0633 116.4981 106.3618 106.4584 108.8435 108.8535 109.6763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 18 18 23 23 7 7 23 23 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 8 8 15 15 8 8 14 14 6 6 21 21 7 7 22 22 1 1 10 10 9 9 25 25 9 9 26 26 14 14 27 27 15 15 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 7 7 7 7 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 6 11 6 11 4 20 4 20 5 11 5 11 3 9 3 9 12 21 12 21 13 22 13 22 14 15 14 15 16 25 16 25 17 26 17 26 1 13 1 13 12 24 12 24 11 24 11 24 19 27 19 27 19 28 19 28 17 29 17 29 16 29 16 29 2 30 31 2 30 172.6775 -7.7037 -9.392 170.2269 -0.7172 179.0975 -178.5466 1.268 -2.0955 178.276 175.4719 -4.1566 19.2457 -160.1162 -158.3025 22.3356 2.5452 -175.7085 -179.8365 1.9099 -176.7533 2.7315 2.8652 -177.65 -143.3208 31.576 36.0535 -149.0497 175.7331 -1.8335 0.9126 -176.6539 -176.9892 2.7018 -1.9023 177.7887 -179.4035 0.4487 -1.1643 178.6879 0.1251 179.1274 -179.3522 -0.35 178.0305 -0.9633 -1.8216 179.1846 0.5961 -179.0499 178.1736 -1.4724 1.3787 -179.0236 -178.3045 1.2932 -1.1338 179.4778 178.5109 -0.8775 0.1474 179.5354 -179.4498 -0.0618 179.8446 59.6636 -59.84 0.0108 -120.1702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.5229999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.087376 0.000000 6.319535 5.055458 0.000000 6.980790 3.322169 4.991969 0.000000 6.077638 3.350594 2.676990 2.353038 0.000000 4.135790 5.527161 2.338944 4.369716 2.429835 0.000000 4.680026 4.595829 2.839511 3.002687 1.397777 1.376324 0.000000 5.300577 5.518903 1.240021 5.172703 2.874386 1.494030 2.487579 0.000000 5.589440 6.463716 2.338957 6.480737 4.202135 2.583935 3.755588 1.454394 0.000000 2.855605 6.795428 3.490716 5.331822 3.701222 1.377860 2.416069 2.453249 2.997579 0.000000 4.161719 5.237679 4.203186 2.829384 2.406210 2.384095 1.394885 3.760914 4.916106 2.789696 0.000000 1.890178 7.244945 4.667823 5.236195 4.187483 2.385012 2.789849 3.738273 4.364519 1.394780 2.416022 0.000000 2.855835 6.566210 4.952634 4.147906 3.685024 2.753262 2.415928 4.247003 5.161368 2.415860 1.394769 1.394910 0.000000 4.858516 7.277577 3.592701 7.051228 4.956752 2.954124 4.204209 2.468329 1.394902 2.782609 5.086542 3.992579 5.000525 0.000000 6.916075 6.881728 2.779249 7.403729 5.067001 3.848696 4.903793 2.467166 1.394858 4.359054 6.164472 5.740598 6.515627 2.415954 0.000000 5.706133 8.349936 4.753552 8.381656 6.284527 4.348786 5.584594 3.747096 2.415915 4.064011 6.434994 5.170874 6.259714 1.394805 2.789576 0.000000 7.535654 8.007325 4.172940 8.680307 6.371866 4.999758 6.128585 3.746366 2.415954 5.270144 7.316882 6.614474 7.525406 2.789701 1.394791 2.415865 0.000000 7.014782 2.654927 3.931062 1.228268 1.400075 3.756541 2.515314 4.265346 5.572553 4.929696 2.939423 5.158992 4.333952 6.308845 6.368155 7.618857 7.668063 0.000000 7.010759 8.677587 4.985007 9.114163 6.892923 5.200791 6.413344 4.244163 2.789770 5.150981 7.432516 6.375258 7.416080 2.416010 2.415915 1.394858 1.394832 8.218733 0.000000 8.418617 1.770662 4.288021 2.381206 2.422077 4.826133 3.781894 4.928528 6.144859 6.122686 4.423560 6.538503 5.812985 7.075958 6.654059 8.300168 7.943596 1.510478 8.683924 0.000000 2.918949 7.655606 3.787472 6.370362 4.596261 2.173749 3.406741 2.703857 2.803278 1.085792 3.862566 2.119629 3.370904 2.377009 4.064644 3.479276 4.793359 5.891830 4.557287 6.993508 0.000000 4.950386 5.020567 4.956812 2.145795 2.710400 3.395290 2.198555 4.679286 5.888118 3.867032 1.080115 3.359679 2.095974 6.108823 7.084946 7.449191 8.268554 2.690180 8.427189 4.190353 4.937594 0.000000 6.595909 3.276811 1.959058 3.204977 1.016242 2.588358 2.055547 2.454088 3.709382 3.962515 3.300310 4.729483 4.467904 4.680325 4.353016 5.936193 5.681738 2.060190 6.358314 2.474605 4.693594 3.714769 0.000000 2.981478 7.216923 6.016635 4.528160 4.550380 3.840314 3.395431 5.334124 6.223383 3.406587 2.145947 2.163773 1.087137 5.972743 7.587820 7.173636 8.565150 4.968113 8.384875 6.477333 4.269429 2.383960 5.412619 0.000000 3.984387 7.259686 4.029572 6.692665 4.823491 2.710058 3.863804 2.800422 2.213305 2.225206 4.494564 3.197525 4.224758 1.079736 3.425270 2.065671 3.851440 6.113647 3.331861 7.062771 1.991943 5.510813 4.767056 5.122268 0.000000 7.634714 6.565673 2.506161 7.307050 4.976357 4.199773 5.074048 2.708853 2.170092 4.939469 6.420355 6.314481 6.948603 3.410530 1.086883 3.876205 2.138987 6.185967 3.390799 6.259894 4.757055 7.261614 4.126269 8.035290 4.355010 0.000000 5.567570 9.071737 5.710394 8.962088 6.999682 4.973910 6.176433 4.621749 3.401128 4.454303 6.850286 5.349717 6.493229 2.155823 3.875520 1.086528 3.398916 8.301889 2.152457 9.082020 3.838226 7.855270 6.759795 7.303312 2.359514 4.962053 0.000000 8.597841 8.523625 4.835292 9.461934 7.144812 5.961873 7.036342 4.619428 3.400346 6.307754 8.277461 7.667686 8.553181 3.875835 2.154289 3.400010 1.086137 8.390406 2.153884 8.507355 5.825743 9.201386 6.366181 9.604533 4.935949 2.457478 4.295218 0.000000 7.769547 9.616143 6.050033 10.159605 7.957062 6.259992 7.473095 5.330139 3.875753 6.130806 8.457823 7.298933 8.381404 3.400175 3.400010 2.154131 2.153968 9.269301 1.086016 9.706712 5.480152 9.452659 7.415558 9.317106 4.209689 4.283516 2.478370 2.480478 0.000000 8.574250 2.366342 3.677000 3.237652 2.539194 4.723689 3.914207 4.534261 5.717416 6.076696 4.809788 6.688692 6.151506 6.803439 6.052553 7.989107 7.360243 2.168801 8.232310 1.093289 6.829304 4.778106 2.196196 6.928334 6.947596 5.522375 8.857938 7.838831 9.251603 0.000000 9.113905 2.367101 5.215421 2.562318 3.302876 5.715957 4.584426 5.905437 7.173211 6.966243 5.021772 7.261491 6.408781 8.108470 7.679432 9.357051 8.987849 2.144694 9.750572 1.093358 7.863619 4.598842 3.471072 6.955558 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-108.3067 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 0 341.5229999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.153545 0.000000 6.568880 3.504505 0.000000 7.102067 4.069367 4.994793 0.000000 6.208304 3.058576 2.642701 2.365254 0.000000 4.262789 5.044746 2.411193 4.410378 2.465579 0.000000 4.795046 4.427515 2.927237 2.986505 1.415439 1.444453 0.000000 5.430838 4.609292 1.283456 5.211702 2.917117 1.494467 2.565817 0.000000 5.638501 5.803819 2.391285 6.632783 4.378201 2.612038 3.913728 1.499567 0.000000 2.919693 6.460249 3.661110 5.370085 3.756202 1.424167 2.468702 2.522388 3.020282 0.000000 4.246702 5.506339 4.339995 2.863037 2.478504 2.473039 1.422691 3.854869 5.063925 2.825395 0.000000 1.961576 7.211127 4.843176 5.282148 4.248116 2.454578 2.833958 3.814119 4.408929 1.401521 2.436013 0.000000 2.928100 6.815660 5.126719 4.201663 3.761900 2.849654 2.460718 4.343845 5.267714 2.445725 1.406962 1.410927 0.000000 5.245651 6.857270 3.627638 7.194140 5.147581 3.146800 4.456520 2.566316 1.422293 3.099743 5.367494 4.324038 5.318734 0.000000 6.766917 6.134471 2.845852 7.650463 5.305653 3.822116 5.055795 2.500275 1.421690 4.251873 6.285177 5.651012 6.537111 2.453685 0.000000 6.082415 8.007737 4.781299 8.587753 6.525896 4.538513 5.867241 3.849216 2.456258 4.344355 6.749764 5.497068 6.597836 1.411537 2.826605 0.000000 7.421203 7.405380 4.222191 8.973618 6.651838 5.025915 6.331469 3.804925 2.456085 5.220279 7.495115 6.582110 7.606201 2.830233 1.408458 2.450228 0.000000 7.143271 2.909849 3.866954 1.270732 1.381601 3.778451 2.504225 4.280957 5.723497 4.968649 3.001962 5.212494 4.407540 6.442739 6.620369 7.814790 7.963381 0.000000 7.119333 8.255219 5.023970 9.391581 7.177383 5.318086 6.675260 4.334067 2.837176 5.259951 7.697216 6.518224 7.634545 2.449327 2.446636 1.414226 1.416166 8.491024 0.000000 8.605632 1.883710 4.298885 2.377068 2.499453 4.942705 3.858880 5.066174 6.450409 6.255514 4.523117 6.656906 5.925101 7.309279 7.120230 8.607222 8.451618 1.531304 9.121017 0.000000 3.014818 7.103199 3.949509 6.412673 4.635231 2.177673 3.457874 2.718237 2.661657 1.092206 3.917144 2.166227 3.433809 2.570043 3.756882 3.607567 4.519305 5.920402 4.459069 7.117597 0.000000 5.099999 5.489394 5.017282 2.116631 2.704803 3.457622 2.170992 4.731736 6.022199 3.916505 1.091123 3.428239 2.172457 6.361437 7.212202 7.752561 8.460535 2.684168 8.699173 4.181007 5.008249 0.000000 6.679313 2.492647 1.777493 3.275470 1.044776 2.562571 2.069672 2.436935 3.862637 3.971337 3.366505 4.751075 4.523506 4.830658 4.587013 6.138774 5.951287 2.099524 6.617106 2.649145 4.667096 3.723157 0.000000 3.034635 7.670045 6.201512 4.611714 4.643490 3.943400 3.448242 5.437548 6.331359 3.437189 2.168728 2.181230 1.093777 6.295376 7.605671 7.524100 8.641471 5.070587 8.607746 6.596464 4.337518 2.500458 5.487315 0.000000 4.634128 6.938620 3.954203 6.701493 4.891336 2.888345 4.049684 2.803012 2.187355 2.690945 4.758361 3.699063 4.619967 1.094877 3.448328 2.172808 3.924575 6.106851 3.438512 7.116509 2.394738 5.730196 4.788583 5.532623 0.000000 7.314747 5.595940 2.554704 7.519250 5.155987 4.056347 5.120047 2.667530 2.169624 4.690496 6.421118 6.067516 6.823619 3.437835 1.094744 3.920915 2.184534 6.410429 3.445818 6.747470 4.339676 7.272941 4.318027 7.902520 4.343068 0.000000 6.168926 8.862304 5.730263 9.158287 7.240790 5.218765 6.492661 4.735224 3.446874 4.852794 7.227045 5.826597 6.943691 2.173765 3.921604 1.095180 3.443439 8.483456 2.180041 9.344143 4.120049 8.218433 6.954830 7.780107 2.496752 5.015724 0.000000 8.368726 7.884850 4.892386 9.796104 7.444386 5.958495 7.226119 4.672519 3.447299 6.195012 8.430222 7.559984 8.578788 3.925387 2.172967 3.442888 1.095154 8.729104 2.181264 9.094120 5.483649 9.376725 6.663109 9.619557 5.019685 2.519235 4.349006 0.000000 7.890352 9.262244 6.090493 10.468504 8.265608 6.393151 7.756129 5.429444 3.932774 6.254864 8.747821 7.461705 8.623859 3.441278 3.439046 2.179532 2.181833 9.571191 1.095603 10.177392 5.396123 9.756885 7.697427 9.566272 4.341503 4.353394 2.511373 2.513336 0.000000 9.105651 2.434394 5.022527 2.671628 3.206837 5.631891 4.485572 5.824996 7.255366 6.888000 4.989767 7.193610 6.374963 8.187575 7.862454 9.502351 9.226821 2.154871 9.972455 1.100152 7.772213 4.520011 3.396614 6.956219 8.016123 7.394190 10.271781 9.820613 11.038646 0.000000 9.177062 2.435711 4.995137 2.672928 3.207813 5.586309 4.493559 5.708237 7.011070 6.881381 5.061939 7.240746 6.454762 7.740984 7.730432 9.004460 9.001417 2.154935 9.579108 1.100064 7.754618 4.631919 3.408793 7.068762 7.474448 7.437506 9.667666 9.669434 10.608757 1.798739 0.000000 0.2454444 0.1625315 0.1009524 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= 221 222 222 222 223 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 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= 10585 NPrTT= 53412 LenC2= 9278 LenP2D= 29763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 4.86D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 224 224 225 225 225 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1255.39537535304 -1255.31298677042 0.082388582623 -1255.59174087501 -0.278754104595 -1255.63920397374 -0.047463098729 -1255.71535647227 -0.076152498527 -1255.71842595526 -0.003069482991 -1255.71945727593 -0.001031320672 -1255.71960221708 -0.000144941153 -1255.71962294885 -0.000020731767 -1255.71962414602 -0.000001197165 -1255.71962431842 -0.000000172407 -1255.71962432803 -0.000000009610 -1255.71962432946 -0.000000001429 -1255.71962432962 -0.000000000158 -1255.71962432964 -0.000000000018 -1255.71962433 15 1.243280990752e+03 -5.972764798231e+03 1.958620698682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 402653184 MDV= 43445512 LenX= 43445512 LenY= 43391710 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.70616934e+00 3.97125695e-01 -8.66122710e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 17 8 8 7 6 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 -0.013102842 -0.023745960 0.000499313 -0.002218719 0.025087258 0.039562928 0.022587678 0.048721056 -0.028475249 0.032084178 -0.037475773 0.010168941 0.009172550 0.007505306 0.004542271 -0.045196636 0.032385137 -0.003937722 0.044096606 0.004869984 0.006277200 0.004355131 -0.026821590 0.008188436 0.005462280 -0.014225493 0.000932331 -0.001321979 -0.039073882 -0.010973381 0.008417472 -0.025404179 0.004992890 0.004324123 0.006789712 0.000027627 0.003637810 -0.006267319 0.003875787 -0.019049001 -0.003075433 0.029626450 -0.007838899 0.015494312 -0.008411167 -0.007406635 -0.002905366 0.004250149 -0.001643752 0.009541942 -0.004221858 -0.030139202 0.021322305 -0.012726154 -0.014623128 -0.000702018 0.003252059 0.000921631 -0.008596787 -0.034119669 -0.002815761 0.004764317 0.000785639 0.006679556 0.009948258 -0.000345952 -0.004732816 0.004644419 -0.008210991 0.001795193 -0.004297148 0.000862911 0.010605903 -0.003841171 -0.004427825 0.006955442 -0.000000871 -0.003408317 -0.002245277 -0.004469231 0.003033147 -0.002595803 0.005449473 -0.001201897 -0.006376068 0.001126839 0.002213602 -0.003172194 0.004626414 -0.003059763 0.003383159 -0.001374510 0.000428266 0.048721056 0.015895129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.76305682827 -1255.76309349072 -0.000036662448 -1255.76309360540 -0.000000114674 -1255.76309358520 0.000000020192 -1255.76309371154 -0.000000126333 -1255.76309371417 -0.000000002629 -1255.76309371454 -0.000000000374 -1255.76309371461 -0.000000000070 -1255.76309371461 -0.000000000001 -1255.76309371 9 1.241736750589e+03 -5.934003830773e+03 1.940258753695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 402653184 MDV= 43445512 LenX= 43445512 LenY= 43391710 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702447 -18.776317 -18.763544 -14.054329 -10.031769 -10.013408 -9.987312 -9.977634 -9.973597 -9.952072 -9.943397 -9.941997 -9.939632 -9.933041 -9.931455 -9.928889 -9.928427 -9.927970 -9.927492 -9.181087 -7.006952 -6.993402 -6.992661 -0.977017 -0.969651 -0.882811 -0.817531 -0.800118 -0.784156 -0.761803 -0.729144 -0.704191 -0.697363 -0.695837 -0.655208 -0.619147 -0.600949 -0.578581 -0.566558 -0.538911 -0.531200 -0.496124 -0.482679 -0.458107 -0.447417 -0.444505 -0.439836 -0.428418 -0.423601 -0.411398 -0.407066 -0.396855 -0.391807 -0.387476 -0.379159 -0.367707 -0.362426 -0.355664 -0.351964 -0.346998 -0.337746 -0.329053 -0.320734 -0.306191 -0.276597 -0.268841 -0.266507 -0.261115 -0.259969 -0.252074 -0.249124 -0.233837 -0.223243 -0.217257 -0.125139 -0.076162 -0.070675 -0.059794 -0.055867 -0.039147 -0.025594 -0.015153 0.035366 0.043173 0.050044 0.068794 0.075618 0.088741 0.095329 0.105429 0.116273 0.119688 0.124728 0.131871 0.137923 0.148659 0.149627 0.156790 0.160594 0.171155 0.174184 0.182376 0.191713 0.198359 0.201131 0.206810 0.229173 0.234765 0.242529 0.250404 0.253483 0.259445 0.265201 0.269671 0.272230 0.276073 0.284746 0.302638 0.309884 0.314886 0.323304 0.326287 0.328392 0.336181 0.338094 0.340988 0.350744 0.357544 0.364194 0.369475 0.372379 0.374173 0.376507 0.387142 0.393179 0.395180 0.397655 0.406349 0.416109 0.419887 0.424750 0.433786 0.441976 0.456217 0.459997 0.465964 0.474841 0.487752 0.492981 0.496636 0.506667 0.534122 0.542374 0.557298 0.579290 0.583600 0.592955 0.600015 0.608699 0.614567 0.616048 0.628824 0.641883 0.653508 0.661066 0.693461 0.698669 0.708256 0.741392 0.748557 0.770068 0.782330 0.799934 0.821319 0.843062 0.870007 0.877255 0.886439 0.898208 0.917599 0.933133 0.936677 0.956305 0.960678 0.990801 1.006415 1.011653 1.023098 1.043615 1.046503 1.064224 1.086955 1.108911 1.125509 1.157213 1.166930 1.204787 1.242809 1.260692 1.302017 1.324283 1.329065 1.388743 1.447293 1.473099 1.676944 1.680370 5.887958 5.910204 5.931156 7.638311 8.703868 22.247587 22.382193 22.393845 22.492870 22.531015 22.536951 22.558390 22.565224 22.601236 22.643944 22.658078 22.666648 22.689148 22.753948 22.761018 31.493362 41.523709 41.533335 217.583487 137.017059 29.116846 29.117306 22.043701 15.957930 15.954950 15.955977 15.956541 15.956140 15.953093 15.952916 15.954413 15.953448 15.954351 15.955979 15.955660 15.953445 15.954390 15.955721 21.398405 20.479740 20.497097 20.498293 2.438361 2.581753 2.121674 1.451488 1.505610 2.317122 1.140864 1.597050 1.650576 1.639150 1.695526 2.041970 1.691447 1.521516 1.583666 1.488800 1.514312 1.466076 1.269752 1.414860 1.486087 1.536952 1.136121 1.423157 1.397111 1.404408 1.434248 1.253780 1.234711 1.533692 1.493485 1.943498 1.795751 1.937850 1.330451 1.256789 1.343743 1.234799 1.495759 1.399323 1.475747 2.339593 1.542752 0.770307 1.989126 1.294506 1.384095 1.170697 2.299348 2.410650 1.494868 1.798301 1.703816 1.432075 1.421898 1.465540 2.621716 1.981683 1.736309 0.341589 0.336072 0.353709 1.658600 1.564935 1.184277 1.771410 1.360296 1.167137 1.549502 1.313818 1.367545 1.310706 1.390271 1.449426 1.493475 1.821740 1.484545 1.934245 1.294759 1.644663 1.270456 1.091488 1.470993 1.387173 1.352716 1.746020 1.429828 1.479339 1.452849 1.346030 1.364959 1.400568 1.665306 1.512484 1.709049 1.436247 1.426795 1.704826 1.804389 1.372152 1.571732 1.959581 1.666866 1.679078 1.863151 1.937612 1.821988 1.799679 1.732214 1.551275 1.894035 1.888824 1.784523 2.009899 1.744937 2.034418 2.158776 1.875093 1.878374 1.687454 1.529304 1.854639 2.193093 2.156547 2.633068 2.085895 2.184391 2.308987 2.105227 2.555677 1.816921 2.379033 2.307644 3.001352 2.875078 2.799223 2.421092 2.187655 2.174188 2.108691 2.507163 2.390686 3.136179 2.505102 2.751364 2.511071 2.495747 2.615266 2.506672 2.623430 2.542892 2.581162 2.820412 2.781396 2.666621 2.896910 2.839204 2.826715 2.943602 2.876810 2.796720 3.136928 3.038101 2.923809 2.971445 2.886303 3.269524 2.610565 2.994480 2.690739 2.894133 2.661208 2.700598 3.058120 2.790866 2.733552 2.969851 2.798177 2.899388 3.384354 3.374431 2.927464 5.016115 5.171615 16.518844 16.569670 16.515287 3.423079 34.772343 57.408288 57.407368 57.405270 57.410398 57.406471 57.406316 57.398062 57.387706 57.403629 57.392211 57.398501 57.396960 57.393973 57.380860 57.382785 80.072701 105.845886 105.843381 561.781164 1.241736750589D+03 PT7920.300S Wed Jul 5 02:45:09 2017 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 Cl O O N C 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 0.026299 0.025596 -0.261232 -0.202826 -0.433135 0.168396 0.329586 0.022563 0.308503 -0.312998 -0.345317 -0.330829 -0.194335 -0.340449 -0.356499 -0.283989 -0.233020 0.266875 -0.230045 -0.795801 0.334432 0.321440 0.365029 0.256566 0.300400 0.282642 0.243984 0.243094 0.243282 0.276150 0.305638 0.00000 -10.01341 -9.98731 -9.97763 -9.97360 -9.95207 -9.94340 -9.94200 -9.93963 -9.93304 -9.93146 -9.92889 -9.92843 -9.92797 -9.92749 -9.18109 -7.00695 -6.99340 -6.99266 -0.97702 -0.96965 -0.88281 -0.81753 -0.80012 -0.78416 -0.76180 -0.72914 -0.70419 -0.69736 -0.69584 -0.65521 -0.61915 -0.60095 -0.57858 -0.56656 -0.53891 -0.53120 -0.49612 -0.48268 -0.45811 -0.44742 -0.44451 -0.43984 -0.42842 -0.42360 -0.41140 -0.40707 -0.39685 -0.39181 -0.38748 -0.37916 -0.36771 -0.36243 -0.35566 -0.35196 -0.34700 -0.33775 -0.32905 -0.32073 -0.30619 -0.27660 -0.26884 -0.26651 -0.26111 -0.25997 -0.25207 -0.24912 -0.23384 -0.22324 -0.21726 -0.12514 -0.07616 -0.07067 -0.05979 -0.05587 -0.03915 -0.02559 -0.01515 0.03537 0.04317 0.05004 0.06879 0.07562 0.08874 0.09533 0.10543 0.11627 0.11969 0.12473 0.13187 0.13792 0.14866 0.14963 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0.03506 0.10339 -0.11669 -0.12194 -0.09922 0.03741 -0.10941 -0.03038 -0.03529 0.01641 0.00364 0.07722 -0.22848 -0.31365 -0.04249 -0.03600 -0.05600 -0.20777 -0.20810 -0.14851 0.06338 -0.07132 -0.28827 0.19571 -0.07519 -0.45629 0.15340 -0.08096 -0.21054 -0.12901 -0.09930 0.00421 0.01245 -0.14905 0.17724 0.02490 -0.14259 0.11460 -0.21030 0.09320 0.15705 0.08392 0.04987 -0.13615 -0.10627 -0.45377 0.19581 0.02777 -0.04634 -0.18465 0.29424 -0.04865 0.09095 -0.60832 0.29829 -1.14174 0.14622 -0.31371 0.10250 0.28042 0.16750 -0.55236 0.38508 0.12335 0.61296 -0.13619 0.33118 -0.08465 0.41564 -0.13966 2.23841 -0.26295 0.06296 0.07264 -0.58062 -0.89020 -0.32376 -0.12792 -0.30180 0.44870 0.21387 -0.25210 -0.23780 -0.03596 -0.00906 0.10531 0.04447 0.15972 0.05455 0.03958 -0.01951 0.01835 -0.04139 -0.11029 0.03641 0.01501 0.00219 -0.01418 -0.05272 -0.11725 -0.00037 0.00650 0.00881 -0.00027 -0.00076 -0.00229 -0.01279 0.00889 0.01040 0.00598 0.00493 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21452 0.78738 1.26119 1.04068 1.35626 0.44587 0.26509 0.55279 0.02313 0.01474 0.02062 0.74384 1.22402 0.97435 1.01153 1.08676 0.92545 1.79353 1.79113 1.80248 0.22815 0.22864 0.22776 0.80442 0.77038 0.91537 0.78154 0.77370 0.96640 1.13252 0.85918 0.96823 0.89652 1.25204 1.12264 0.99576 0.39789 0.28633 0.36462 1.13254 0.85917 0.97459 0.86698 1.17433 1.16419 1.03363 0.33963 0.32504 0.38122 1.15914 0.83107 0.82564 0.74886 0.99524 1.01421 1.11397 0.11053 0.20854 0.44180 1.17430 0.81382 0.74460 0.48897 0.89776 0.90321 0.81720 -0.14355 -0.08426 0.24907 1.17439 0.81391 0.76146 0.37045 0.90712 0.86357 0.79280 -0.11213 -0.06990 0.18978 1.17460 0.81364 0.78679 0.40347 0.91345 0.86606 0.69423 0.03588 0.05831 0.18396 1.17435 0.81388 0.75274 0.45215 0.88833 0.86475 0.85471 -0.09035 0.01729 -0.02041 1.17437 0.81387 0.75411 0.57111 0.95978 0.90049 0.75810 0.21483 -0.08282 0.20693 1.17434 0.81400 0.75309 0.56390 0.97573 0.89084 0.76071 0.17738 -0.00162 0.23198 1.17449 0.81398 0.74201 0.69927 0.89815 0.80980 0.82891 0.04531 -0.01277 0.27428 1.17441 0.81400 0.75800 0.55173 0.90571 0.95464 0.74508 -0.03320 0.10655 0.21098 1.17440 0.81397 0.75466 0.56233 0.91898 0.83956 0.84737 0.09103 0.21364 0.14845 1.17441 0.81400 0.75590 0.56453 0.91733 0.83298 0.85170 0.05193 0.17203 0.22454 1.17441 0.81413 0.75534 0.52816 0.90570 0.84300 0.85769 0.02140 0.14825 0.18543 1.17441 0.81413 0.75527 0.53547 0.91524 0.84856 0.84225 0.05127 0.17515 0.11766 1.17454 0.81417 0.79409 0.23419 0.84683 0.89447 0.74051 0.12674 -0.02924 0.15573 1.17445 0.81413 0.75896 0.54050 0.93353 0.82793 0.83105 0.14783 0.10122 0.09658 1.17444 0.81402 0.73163 0.84304 0.85170 0.77620 0.97852 0.16768 0.08967 0.25641 0.51126 0.19382 0.50216 0.17789 0.45447 0.14248 0.51122 0.23214 0.51520 0.21315 0.51125 0.21783 0.51485 0.24804 0.51488 0.24848 0.51495 0.24789 0.50406 0.20101 0.50414 0.19998 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 Cl O O N C 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 0.017718 -0.049451 -0.275732 -0.251325 -0.449007 0.138872 0.308548 0.069595 0.292563 -0.270759 -0.340338 -0.273420 -0.187909 -0.364386 -0.359356 -0.233520 -0.229414 0.247968 -0.226193 -0.683311 0.294924 0.319947 0.403050 0.256641 0.271647 0.270927 0.237109 0.236646 0.237157 0.294927 0.295882 0.00000 -1.15454306e+00 -6.04048819e-02 2.71793196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9346 -0.1535 0.6908 3.0187 -117.6382 -139.0653 -131.2699 -2.4725 -3.5695 -1.7615 11.6863 -9.7408 -1.9455 -2.4725 -3.5695 -1.7615 -130.9507 17.3968 43.9839 -3.7214 68.0876 18.0776 -12.6929 19.4223 14.6656 17.5773 -5629.3452 -4836.1230 -386.6110 -278.9220 18.8066 -453.1711 -33.4609 167.9705 -42.0931 -1641.1638 -1023.4577 -873.6884 -37.1625 112.8728 -86.0048 0 -1255.7630937 6.842E-9 3.436E-5 8.6884548,-7.2420441,-1.4464107,-1.8382478,-2.6538264,-1.3096356 C01 [X(C15H11Br1Cl1N1O2)] -1.1545431 -0.0604049 0.2717932 @ -0.000000312 -0.000006563 -0.000002883 -0.000005406 -0.000040522 0.000009760 -0.000006832 0.000020406 0.000003561 0.000103000 -0.000075099 0.000038583 0.000122504 0.000031292 0.000054700 -0.000000622 0.000003493 -0.000013607 0.000000135 -0.000050181 -0.000004125 -0.000025046 0.000006134 -0.000026760 0.000035288 -0.000045499 0.000044126 -0.000008016 0.000008336 -0.000001050 0.000002802 0.000009593 0.000031342 0.000013252 0.000001485 0.000005734 -0.000019112 -0.000008191 -0.000007125 -0.000010666 0.000021604 -0.000016100 -0.000042473 0.000024209 -0.000015318 0.000006642 -0.000007304 0.000002559 0.000023037 0.000003187 -0.000014034 -0.000167877 0.000099599 -0.000112894 -0.000008307 -0.000002814 0.000000827 -0.000023578 -0.000014996 0.000011353 0.000004589 -0.000007872 0.000001338 0.000005836 0.000006017 -0.000014727 -0.000032620 0.000015519 -0.000013574 0.000003216 0.000001082 0.000016279 0.000003204 -0.000001214 0.000010940 0.000007435 -0.000002671 -0.000000068 -0.000004024 0.000000903 -0.000001220 -0.000004627 -0.000004968 -0.000000332 -0.000001359 -0.000003565 0.000000683 0.000012980 -0.000001393 0.000010208 0.000016960 0.000019995 0.000001827 341.5229999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000129854 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11BrClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.5229999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21611.inp" -scrdir="/scratch/" chk=000129854-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 000129854 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 35 16 16 14 12 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 78.9183361 34.9688527 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 12.0000000 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 2 0 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 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| 0.000207 0.000054 0.138643 0.025554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.837386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.2452666776 231 531 231 74 74 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 0 341.5229999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.153544 0.000000 6.568880 3.504505 0.000000 7.102067 4.069367 4.994794 0.000000 6.208304 3.058576 2.642701 2.365255 0.000000 4.262788 5.044747 2.411194 4.410378 2.465580 0.000000 4.795046 4.427515 2.927238 2.986505 1.415439 1.444454 0.000000 5.430838 4.609292 1.283456 5.211702 2.917117 1.494467 2.565817 0.000000 5.638500 5.803819 2.391285 6.632783 4.378200 2.612037 3.913728 1.499567 0.000000 2.919694 6.460249 3.661110 5.370085 3.756202 1.424166 2.468702 2.522387 3.020281 0.000000 4.246701 5.506339 4.339995 2.863037 2.478504 2.473039 1.422691 3.854869 5.063925 2.825395 0.000000 1.961576 7.211126 4.843176 5.282148 4.248115 2.454578 2.833958 3.814119 4.408928 1.401522 2.436013 0.000000 2.928100 6.815660 5.126719 4.201662 3.761900 2.849654 2.460719 4.343845 5.267714 2.445726 1.406962 1.410927 0.000000 5.245651 6.857270 3.627638 7.194140 5.147581 3.146800 4.456520 2.566316 1.422293 3.099743 5.367493 4.324038 5.318734 0.000000 6.766916 6.134471 2.845852 7.650464 5.305653 3.822116 5.055795 2.500275 1.421691 4.251872 6.285177 5.651012 6.537111 2.453684 0.000000 6.082415 8.007738 4.781299 8.587754 6.525896 4.538513 5.867242 3.849217 2.456258 4.344355 6.749764 5.497068 6.597837 1.411537 2.826604 0.000000 7.421202 7.405381 4.222191 8.973618 6.651837 5.025915 6.331469 3.804925 2.456085 5.220278 7.495115 6.582110 7.606201 2.830233 1.408457 2.450227 0.000000 7.143271 2.909849 3.866954 1.270733 1.381602 3.778452 2.504225 4.280957 5.723496 4.968649 3.001962 5.212494 4.407540 6.442739 6.620369 7.814790 7.963381 0.000000 7.119333 8.255219 5.023970 9.391581 7.177382 5.318086 6.675260 4.334067 2.837176 5.259951 7.697215 6.518224 7.634545 2.449327 2.446635 1.414225 1.416165 8.491024 0.000000 8.605631 1.883709 4.298885 2.377069 2.499453 4.942705 3.858880 5.066174 6.450409 6.255514 4.523117 6.656905 5.925101 7.309278 7.120230 8.607222 8.451617 1.531304 9.121016 0.000000 3.014818 7.103199 3.949509 6.412673 4.635230 2.177673 3.457874 2.718236 2.661656 1.092206 3.917143 2.166227 3.433809 2.570043 3.756882 3.607566 4.519305 5.920401 4.459069 7.117596 0.000000 5.100000 5.489394 5.017282 2.116630 2.704803 3.457622 2.170992 4.731735 6.022198 3.916505 1.091124 3.428239 2.172457 6.361437 7.212202 7.752561 8.460535 2.684167 8.699172 4.181007 5.008249 0.000000 6.679313 2.492647 1.777493 3.275471 1.044776 2.562571 2.069672 2.436935 3.862636 3.971336 3.366505 4.751075 4.523506 4.830657 4.587013 6.138774 5.951287 2.099524 6.617106 2.649145 4.667095 3.723157 0.000000 3.034635 7.670045 6.201513 4.611714 4.643491 3.943400 3.448242 5.437549 6.331359 3.437190 2.168728 2.181231 1.093777 6.295377 7.605672 7.524101 8.641471 5.070587 8.607746 6.596464 4.337519 2.500459 5.487316 0.000000 4.634127 6.938621 3.954203 6.701494 4.891336 2.888345 4.049685 2.803013 2.187355 2.690945 4.758361 3.699063 4.619967 1.094877 3.448327 2.172808 3.924575 6.106852 3.438512 7.116509 2.394737 5.730196 4.788583 5.532624 0.000000 7.314747 5.595941 2.554704 7.519250 5.155987 4.056347 5.120047 2.667530 2.169624 4.690496 6.421118 6.067516 6.823620 3.437835 1.094744 3.920915 2.184534 6.410429 3.445818 6.747470 4.339675 7.272941 4.318027 7.902521 4.343068 0.000000 6.168926 8.862303 5.730263 9.158287 7.240790 5.218764 6.492661 4.735224 3.446874 4.852793 7.227045 5.826597 6.943691 2.173765 3.921603 1.095180 3.443439 8.483456 2.180041 9.344142 4.120049 8.218433 6.954830 7.780107 2.496751 5.015723 0.000000 8.368726 7.884851 4.892386 9.796104 7.444386 5.958495 7.226119 4.672519 3.447300 6.195012 8.430222 7.559984 8.578788 3.925387 2.172967 3.442888 1.095155 8.729104 2.181265 9.094120 5.483649 9.376725 6.663108 9.619558 5.019685 2.519235 4.349006 0.000000 7.890351 9.262245 6.090493 10.468504 8.265608 6.393151 7.756129 5.429445 3.932775 6.254863 8.747820 7.461705 8.623860 3.441278 3.439047 2.179532 2.181833 9.571191 1.095603 10.177392 5.396123 9.756885 7.697427 9.566272 4.341502 4.353395 2.511372 2.513337 0.000000 9.105651 2.434394 5.022527 2.671628 3.206837 5.631892 4.485572 5.824996 7.255365 6.887999 4.989767 7.193610 6.374963 8.187574 7.862454 9.502351 9.226821 2.154871 9.972455 1.100153 7.772212 4.520011 3.396614 6.956219 8.016124 7.394190 10.271781 9.820613 11.038646 0.000000 9.177062 2.435711 4.995138 2.672929 3.207814 5.586310 4.493559 5.708237 7.011070 6.881382 5.061939 7.240746 6.454762 7.740984 7.730433 9.004460 9.001417 2.154935 9.579108 1.100064 7.754618 4.631919 3.408793 7.068763 7.474449 7.437507 9.667666 9.669435 10.608757 1.798739 0.000000 C15H11BrClNO2 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 0 341.5229999999998 AuxInfo=1/0/N:19,16,17,14,15,13,11,10,20,9,12,6,7,18,8,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31BrClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s8;s6;s7;s1s10;s11s12;s9;s9;s14;s15;s4s5;s16s17;s2s18;s10;s11;s5;s13;s14;s15;s16;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454444 0.1625315 0.1009524 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= 10585 NPrTT= 53412 LenC2= 9278 LenP2D= 29763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 4.86D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 222 222 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1255.45468126764 -1255.14974076733 0.304940500306 -1255.60549401369 -0.455753246359 -1255.66514912123 -0.059655107537 -1255.74454177304 -0.079392651814 -1255.76008923162 -0.015547458579 -1255.76266779823 -0.002578566617 -1255.76304964598 -0.000381847748 -1255.76312530665 -0.000075660665 -1255.76312855751 -0.000003250860 -1255.76312931018 -0.000000752676 -1255.76312944443 -0.000000134245 -1255.76312947156 -0.000000027128 -1255.76312947584 -0.000000004286 -1255.76312947615 -0.000000000305 -1255.76312947614 0.000000000005 -1255.76312947611 0.000000000033 -1255.76312948 17 1.241736433198e+03 -5.934003199668e+03 1.940258370317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=365451517. IVT= 181843 IEndB= 181843 NGot= 939524096 MDV= 580316048 LenX= 580316048 LenY= 580262246 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= 26796 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= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=365279210. 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= 26796 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= 1.21D-14 1.04D-09 XBig12= 6.65D+02 1.23D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 2.35D+02 2.74D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.51D+00 1.73D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 2.27D-03 4.96D-03. 81 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 5.79D-07 5.77D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 4.86D-11 9.39D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 9.30D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.678 -16.562 266.051 -11.201 -17.745 103.825 519.303 -26.248 511.014 -43.393 -64.708 191.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2562.800S Wed Jul 5 02:56:07 2017 -100.70245 -18.77631 -18.76355 -14.05433 -10.03177 -10.01341 -9.98731 -9.97764 -9.97359 -9.95208 -9.94340 -9.94200 -9.93965 -9.93306 -9.93147 -9.92890 -9.92843 -9.92798 -9.92750 -9.18109 -7.00696 -6.99341 -6.99267 -0.97702 -0.96965 -0.88281 -0.81753 -0.80013 -0.78416 -0.76181 -0.72914 -0.70419 -0.69737 -0.69584 -0.65521 -0.61915 -0.60095 -0.57858 -0.56656 -0.53891 -0.53120 -0.49613 -0.48268 -0.45811 -0.44742 -0.44450 -0.43984 -0.42842 -0.42360 -0.41140 -0.40707 -0.39686 -0.39181 -0.38748 -0.37916 -0.36771 -0.36243 -0.35567 -0.35196 -0.34700 -0.33776 -0.32906 -0.32074 -0.30619 -0.27659 -0.26884 -0.26651 -0.26112 -0.25997 -0.25208 -0.24913 -0.23384 -0.22324 -0.21726 -0.12514 -0.07616 -0.07068 -0.05980 -0.05587 -0.03914 -0.02559 -0.01515 0.03543 0.04313 0.05001 0.06879 0.07562 0.08872 0.09533 0.10543 0.11628 0.11969 0.12472 0.13187 0.13792 0.14865 0.14962 0.15678 0.16059 0.17116 0.17418 0.18236 0.19171 0.19834 0.20113 0.20680 0.22913 0.23478 0.24253 0.25040 0.25349 0.25946 0.26517 0.26966 0.27223 0.27607 0.28473 0.30262 0.30992 0.31487 0.32327 0.32629 0.32838 0.33617 0.33808 0.34099 0.35070 0.35754 0.36414 0.36946 0.37236 0.37412 0.37647 0.38713 0.39317 0.39519 0.39765 0.40636 0.41609 0.41988 0.42474 0.43379 0.44198 0.45621 0.45998 0.46597 0.47480 0.48774 0.49299 0.49665 0.50666 0.53414 0.54237 0.55728 0.57928 0.58360 0.59296 0.60001 0.60869 0.61456 0.61603 0.62880 0.64188 0.65350 0.66108 0.69346 0.69867 0.70826 0.74140 0.74859 0.77010 0.78236 0.79999 0.82134 0.84304 0.87001 0.87726 0.88643 0.89821 0.91759 0.93316 0.93667 0.95631 0.96069 0.99080 1.00640 1.01162 1.02308 1.04356 1.04648 1.06423 1.08690 1.10890 1.12550 1.15725 1.16693 1.20481 1.24281 1.26070 1.30201 1.32427 1.32906 1.38878 1.44728 1.47308 1.67694 1.68036 5.88796 5.91023 5.93116 7.63831 8.70386 22.24758 22.38219 22.39384 22.49287 22.53101 22.53694 22.55839 22.56522 22.60123 22.64393 22.65807 22.66664 22.68914 22.75394 22.76102 31.49337 41.52371 41.53334 217.58348 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 Cl O O N C 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 0.017717 -0.049446 -0.275741 -0.251302 -0.448979 0.139069 0.308582 0.069572 0.292500 -0.270731 -0.340622 -0.273408 -0.187888 -0.364488 -0.359234 -0.233506 -0.229426 0.247919 -0.226160 -0.683299 0.294882 0.320023 0.403053 0.256631 0.271654 0.270922 0.237120 0.236649 0.237144 0.294919 0.295878 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 19 20 Br Cl O O N C C C C C C C C C C C C C C C 0.017717 -0.049446 -0.275741 -0.251302 -0.045925 0.139069 0.308582 0.069572 0.292500 0.024151 -0.020600 -0.273408 0.068743 -0.092834 -0.088312 0.003614 0.007222 0.247919 0.010984 -0.092503 0.00000 -8.32280833e-01 8.22062575e-01 2.04502065e-01 2.77678024e+02 -1.65622410e+01 2.66050699e+02 -1.12013312e+01 -1.77449305e+01 1.03824530e+02 -3.0190 -1.4758 -0.0012 0.0007 0.0014 6.1070 12.8652 33.7475 49.0084 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 12.6418 33.7304 49.0061 53.4405 65.4754 81.4481 85.3047 133.4316 136.6122 152.5470 171.4448 222.7830 228.1070 279.9229 294.7377 338.6173 372.5115 393.0884 405.8706 419.3462 431.2450 445.1357 505.6563 528.2847 575.7037 584.3176 613.8732 647.2570 661.6742 684.9493 703.9170 708.2379 741.8212 756.4292 803.8295 841.6448 854.9028 859.5263 902.1867 908.5801 920.3261 941.8321 947.8981 973.9779 987.9903 989.1522 992.7321 1005.5639 1026.7265 1084.4229 1088.4567 1112.2122 1163.9386 1165.3922 1176.4094 1191.8460 1219.5700 1241.1398 1266.4042 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