Gaussian 09 GINC-KIMIK2064 CBGUSER 000250942 EM64L-G09RevD.01 9-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 348.0933999999998 0 1 AuxInfo=1/0/N:13,11,9,20,21,18,19,10,22,16,14,12,15,17,1,8,3,4,5,6,7,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,22.1/rA:39BrO1NNN2N2N2NCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s3s9;s9;s3s5;s11;s7s12;s4s6s14;s4;s5s6s8;s16;s16;s18;s19;s1s20s21;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;s4;s18;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30113.inp" -scrdir="/scratch/" chk=000250942.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250942 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 79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 13 13 13 14 16 16 18 18 19 19 20 20 21 21 22 7 10 12 29 15 16 33 12 17 15 17 14 17 38 39 10 11 23 24 25 26 13 27 28 14 30 31 32 15 18 19 20 34 21 35 22 36 22 37 1.9096 1.2117 1.4889 1.363 1.0225 1.381 1.4329 1.0526 1.3802 1.3812 1.3666 1.3907 1.3883 1.3743 1.0082 1.0079 1.5309 1.5348 1.1088 1.11 1.1164 1.1167 1.526 1.1085 1.108 1.4555 1.0963 1.0968 1.0961 1.4568 1.4139 1.4046 1.3932 1.0901 1.3969 1.094 1.3984 1.0917 1.3957 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 10 12 15 15 16 12 15 2 17 17 38 10 10 10 11 11 23 3 3 3 9 9 25 9 9 9 13 13 27 3 3 5 11 11 11 30 30 31 7 7 12 4 4 6 4 4 18 5 5 6 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 29 29 16 33 33 17 17 14 38 39 39 11 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 5 14 14 30 31 32 31 32 32 12 15 15 6 14 14 18 19 19 6 8 8 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 122.1793 117.8143 120.0045 128.0435 116.0664 115.8246 116.7975 117.1165 120.0165 120.3058 120.3107 118.7498 112.7314 110.7389 108.5426 110.125 109.5202 104.8663 110.6168 109.1814 108.9299 111.3787 110.7228 105.872 111.5641 109.8239 110.2718 109.7769 109.6841 105.5452 117.2907 120.9791 121.7294 111.8215 111.0791 111.8362 107.1811 107.4162 107.2509 116.7439 126.9048 116.3502 120.0564 118.1313 121.8104 115.9323 123.8498 120.1829 126.1918 117.2422 116.5597 119.8545 120.658 119.4868 119.6484 120.8286 119.5228 119.3488 119.8814 120.7697 119.6637 119.5791 120.757 119.2642 119.4353 121.3004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 12 29 29 29 10 10 29 29 16 16 33 33 15 15 33 33 17 17 12 12 17 17 15 15 2 2 38 38 39 39 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 3 3 5 5 7 7 12 12 4 4 19 19 4 4 18 18 16 16 34 34 16 16 35 35 18 18 36 36 19 19 37 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 12 12 17 17 15 15 17 17 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 25 26 9 25 26 5 14 5 14 6 14 6 14 18 19 18 19 3 14 6 8 4 14 5 8 12 15 5 6 5 6 3 25 26 3 25 26 3 25 26 13 27 28 13 27 28 13 27 28 30 31 32 30 31 32 30 31 32 7 15 7 15 4 6 4 6 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 1 21 1 21 1 20 1 20 -179.9414 -57.0368 58.1409 -0.4434 122.4611 -122.3611 -0.5343 179.7905 179.9784 0.3033 -0.5988 178.9023 -177.5085 1.9926 -158.7591 23.3966 18.157 -159.6873 179.6541 -0.6734 0.2314 -178.8259 179.5414 0.0592 0.0763 179.1393 179.4874 -0.1204 -175.4507 5.3998 -4.6884 176.1621 74.2873 -47.3309 -164.8545 -49.5976 -171.2157 71.2606 -164.2031 74.1787 -43.3449 -179.5661 58.4818 -57.4208 -55.3429 -177.295 66.8025 59.4804 -62.4718 -178.3743 60.5611 -179.7462 -59.9549 -177.4597 -57.767 62.0243 -61.922 57.7707 177.562 0.8005 -179.5495 -178.8601 0.7899 -0.3506 179.1412 -179.9598 -0.4679 -178.2463 2.0812 -0.3173 -179.9898 178.2114 -1.9633 0.454 -179.7206 0.0061 -179.8727 179.6824 -0.1963 -0.2796 179.8792 179.8928 0.0516 -179.8839 0.1697 -0.0063 -179.9526 -179.9786 -0.0323 -0.1393 179.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 13695 NPrTT= 69504 LenC2= 11221 LenP2D= 34909. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 6.78D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00294 0.00352 0.00407 0.00507 0.01112 0.01454 0.01518 0.01637 0.01741 0.01786 0.01818 0.01899 0.01920 0.01966 0.01995 0.02026 0.02028 0.02064 0.02110 0.02123 0.02133 0.02137 0.02149 0.02187 0.02228 0.03362 0.03542 0.04278 0.04739 0.04821 0.04827 0.05339 0.05518 0.05552 0.08281 0.08614 0.09178 0.10206 0.12119 0.12356 0.12425 0.14188 0.15778 0.15997 0.16000 0.16000 0.16000 0.16001 0.16010 0.16018 0.16038 0.16512 0.17896 0.21616 0.21699 0.21869 0.22012 0.22119 0.22782 0.23063 0.23316 0.24183 0.24568 0.24996 0.25000 0.25008 0.25284 0.25742 0.25995 0.29042 0.29567 0.29786 0.29900 0.31750 0.32034 0.32612 0.32720 0.32767 0.32841 0.33315 0.34059 0.34108 0.34237 0.34421 0.34613 0.34728 0.34884 0.36540 0.37465 0.38805 0.40662 0.41372 0.41713 0.43805 0.44374 0.45814 0.45984 0.46144 0.46290 0.46404 0.46663 0.47406 0.48503 0.49859 0.50254 0.50711 0.52951 0.55392 0.59663 0.94711 RFO step: Lambda=-1.23868767D-07. 1 2 3 0.00160873 0.00000162 0.00000000 0.00000094 0.00000053 0.00000053 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 R33 R34 R35 R36 R37 R38 R39 R40 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.71294 2.52049 2.78293 2.56300 1.94146 2.59167 2.67199 2.00677 2.57533 2.59705 2.57892 2.60035 2.61021 2.58788 1.92145 1.92199 2.91197 2.92557 2.09629 2.09307 2.09465 2.09061 2.91729 2.09499 2.09558 2.76668 2.09040 2.08782 2.09064 2.76301 2.69119 2.68755 2.66033 2.07135 2.66571 2.06068 2.66666 2.06630 2.66305 2.06708 2.16625 2.10984 2.00707 2.28311 1.92200 2.07807 2.02267 2.02722 2.05696 2.08426 2.07577 2.12315 1.99623 1.91166 1.87996 1.91493 1.89953 1.85602 1.93571 1.90875 1.89710 1.92739 1.93423 1.85878 1.96007 1.90266 1.92755 1.91575 1.90255 1.85218 2.08592 2.07071 2.12656 1.93813 1.94298 1.93797 1.88073 1.87945 1.88190 2.01669 2.23744 2.02905 2.13722 2.02524 2.12072 2.03145 2.17059 2.08115 2.24014 2.02012 2.02293 2.10860 2.08998 2.08461 2.09389 2.07514 2.11416 2.07747 2.09864 2.10708 2.09142 2.09122 2.10055 2.08398 2.08535 2.11385 3.04562 -1.10775 0.91502 -0.10435 2.02547 -2.23495 -0.00132 -3.14110 -3.13498 0.00842 -0.00067 -3.14152 3.13991 -0.00094 3.13303 -0.00994 -0.00747 3.13274 -3.13320 0.00652 -0.00209 3.13918 -3.13815 0.00266 -0.00255 3.13936 -3.14126 -0.00070 3.14033 -0.00155 0.00139 -3.14049 1.14667 -0.97223 -3.02773 -1.01096 -3.12986 1.09783 -3.02260 1.14168 -0.91381 3.09597 0.96899 -1.05950 -1.03134 3.12487 1.09638 0.99290 -1.13408 3.12062 1.04657 -3.14103 -1.04407 -3.11711 -1.02152 1.07544 -1.09532 1.00027 3.09723 -0.00906 3.13344 3.13439 -0.00629 0.00170 -3.13915 -3.14093 0.00140 3.13964 -0.00201 -0.00065 3.14089 -3.13958 0.00217 0.00060 -3.14084 0.00006 3.14150 -3.14148 -0.00003 0.00003 3.14149 3.14147 -0.00025 -3.14059 0.00060 0.00115 -3.14085 3.14054 -0.00064 -0.00092 3.14108 -0.00002 0.00001 0.00004 -0.00003 -0.00003 -0.00007 0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00011 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00099 0.00078 0.00095 -0.00056 0.00022 -0.00012 0.00010 -0.00047 0.00020 -0.00010 -0.00032 0.00004 0.00015 0.00006 0.00025 -0.00006 0.00013 -0.00001 0.00006 -0.00002 0.00006 0.00013 0.00006 0.00009 0.00017 0.00009 -0.00012 -0.00022 -0.00022 -0.00021 -0.00031 -0.00031 -0.00021 -0.00031 -0.00031 0.00005 0.00002 0.00003 0.00016 0.00013 0.00014 0.00013 0.00010 0.00011 0.00076 0.00066 -0.00002 -0.00012 0.00042 -0.00022 0.00053 -0.00010 0.00022 0.00018 0.00006 0.00002 -0.00018 -0.00026 -0.00001 -0.00009 -0.00007 -0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00005 0.00011 0.00007 0.00003 0.00004 0.00000 -0.00002 0.00003 -0.00008 -0.00003 -0.00017 0.00016 0.00011 -0.00004 -0.00007 -0.00014 0.00010 0.00019 -0.00009 0.00007 -0.00002 -0.00002 -0.00039 -0.00007 0.00001 0.00001 -0.00005 -0.00007 -0.00005 0.00003 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00011 0.00001 0.00002 0.00001 0.00020 0.00002 -0.00008 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00003 0.00002 0.00007 -0.00024 0.00016 -0.00004 -0.00008 0.00012 0.00005 -0.00003 0.00006 0.00010 0.00012 -0.00022 -0.00006 0.00004 -0.00009 0.00005 0.00001 0.00006 0.00002 0.00004 -0.00006 -0.00013 0.00015 -0.00003 0.00008 0.00002 0.00004 0.00003 -0.00014 -0.00003 0.00004 -0.00013 0.00008 0.00005 0.00000 0.00006 -0.00007 -0.00001 -0.00005 0.00022 -0.00003 -0.00019 0.00006 -0.00018 0.00012 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00007 0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00005 -0.00004 -0.00002 0.00005 0.00006 -0.00010 -0.00130 -0.00142 -0.00146 -0.00172 -0.00183 -0.00188 0.00038 -0.00023 0.00078 0.00017 0.00007 -0.00057 0.00037 -0.00026 0.00251 0.00284 0.00219 0.00251 -0.00043 0.00020 -0.00051 0.00031 -0.00077 -0.00010 0.00046 -0.00036 -0.00022 -0.00024 -0.00017 0.00054 -0.00007 0.00064 -0.00047 -0.00045 -0.00043 -0.00052 -0.00050 -0.00048 -0.00056 -0.00054 -0.00052 -0.00049 -0.00059 -0.00058 -0.00044 -0.00054 -0.00054 -0.00034 -0.00044 -0.00043 0.00038 0.00033 0.00031 0.00047 0.00042 0.00041 0.00037 0.00033 0.00031 0.00070 0.00071 0.00008 0.00009 0.00050 -0.00013 0.00049 -0.00014 0.00040 0.00041 0.00010 0.00011 -0.00041 -0.00063 -0.00008 -0.00030 -0.00004 0.00001 -0.00005 0.00000 0.00001 0.00009 0.00023 0.00032 0.00000 -0.00004 -0.00005 -0.00009 0.00001 0.00005 -0.00007 -0.00003 3.71277 2.52066 2.78304 2.56296 1.94138 2.59154 2.67209 2.00695 2.57524 2.59711 2.57890 2.60033 2.60982 2.58781 1.92146 1.92200 2.91191 2.92550 2.09624 2.09310 2.09468 2.09059 2.91724 2.09501 2.09561 2.76679 2.09041 2.08784 2.09065 2.76321 2.69121 2.68747 2.66032 2.07133 2.66572 2.06068 2.66670 2.06633 2.66307 2.06710 2.16632 2.10960 2.00723 2.28307 1.92192 2.07819 2.02272 2.02719 2.05701 2.08436 2.07589 2.12293 1.99617 1.91170 1.87986 1.91497 1.89955 1.85608 1.93573 1.90879 1.89704 1.92727 1.93438 1.85875 1.96015 1.90267 1.92759 1.91578 1.90241 1.85215 2.08596 2.07059 2.12664 1.93819 1.94298 1.93803 1.88067 1.87944 1.88186 2.01691 2.23742 2.02886 2.13728 2.02506 2.12084 2.03142 2.17056 2.08120 2.24011 2.02009 2.02299 2.10853 2.09002 2.08463 2.09386 2.07518 2.11414 2.07755 2.09859 2.10704 2.09147 2.09118 2.10053 2.08403 2.08541 2.11375 3.04431 -1.10917 0.91355 -0.10607 2.02363 -2.23683 -0.00094 -3.14132 -3.13421 0.00859 -0.00060 3.14110 3.14028 -0.00120 3.13554 -0.00710 -0.00529 3.13525 -3.13363 0.00672 -0.00259 3.13949 -3.13892 0.00256 -0.00209 3.13901 -3.14148 -0.00094 3.14016 -0.00101 0.00131 -3.13985 1.14620 -0.97268 -3.02816 -1.01148 -3.13036 1.09735 -3.02316 1.14114 -0.91433 3.09548 0.96840 -1.06008 -1.03178 3.12432 1.09584 0.99256 -1.13452 3.12019 1.04694 -3.14070 -1.04375 -3.11664 -1.02110 1.07584 -1.09495 1.00060 3.09754 -0.00836 3.13415 3.13447 -0.00621 0.00220 -3.13928 -3.14044 0.00126 3.14005 -0.00159 -0.00055 3.14100 -3.13999 0.00153 0.00052 -3.14114 0.00002 3.14152 -3.14153 -0.00003 0.00004 3.14159 -3.14148 0.00006 -3.14059 0.00056 0.00110 -3.14094 3.14055 -0.00059 -0.00099 3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000017 0.007933 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.734175e-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 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 13 13 13 14 16 16 18 18 19 19 20 20 21 21 22 7 10 12 29 15 16 33 12 17 15 17 14 17 38 39 10 11 23 24 25 26 13 27 28 14 30 31 32 15 18 19 20 34 21 35 22 36 22 37 1.9648 1.3338 1.4727 1.3563 1.0274 1.3715 1.414 1.0619 1.3628 1.3743 1.3647 1.376 1.3813 1.3694 1.0168 1.0171 1.5409 1.5481 1.1093 1.1076 1.1084 1.1063 1.5438 1.1086 1.1089 1.4641 1.1062 1.1048 1.1063 1.4621 1.4241 1.4222 1.4078 1.0961 1.4106 1.0905 1.4111 1.0934 1.4092 1.0939 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 10 12 15 15 16 12 15 2 17 17 38 10 10 10 11 11 23 3 3 3 9 9 25 9 9 9 13 13 27 3 3 5 11 11 11 30 30 31 7 7 12 4 4 6 4 4 18 5 5 6 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 29 29 16 33 33 17 17 14 38 39 39 11 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 5 14 14 30 31 32 31 32 32 12 15 15 6 14 14 18 19 19 6 8 8 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 124.117 120.8849 114.9965 130.8125 110.1227 119.0647 115.8905 116.1509 117.8549 119.4194 118.9326 121.6478 114.3754 109.5302 107.7136 109.7171 108.8353 106.3422 110.908 109.3635 108.696 110.4314 110.8232 106.5 112.3038 109.0141 110.4404 109.7644 109.0079 106.122 119.5143 118.643 121.8426 111.0469 111.3244 111.0375 107.758 107.6847 107.8251 115.5477 128.196 116.2562 122.4538 116.038 121.5082 116.3933 124.3657 119.2409 128.3503 115.7445 115.9052 120.8139 119.747 119.4391 119.9708 118.8966 121.1326 119.03 120.2434 120.7266 119.8296 119.8179 120.3525 119.4033 119.482 121.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 29 29 29 10 10 29 29 16 16 33 33 15 15 33 33 17 17 12 12 17 17 15 15 2 2 38 38 39 39 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 3 3 5 5 7 7 12 12 4 4 19 19 4 4 18 18 16 16 34 34 16 16 35 35 18 18 36 36 19 19 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 12 12 17 17 15 15 17 17 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 25 26 9 25 26 5 14 5 14 6 14 6 14 18 19 18 19 3 14 6 8 4 14 5 8 12 15 5 6 5 6 3 25 26 3 25 26 3 25 26 13 27 28 13 27 28 13 27 28 30 31 32 30 31 32 30 31 32 7 15 7 15 4 6 4 6 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 1 21 1 21 1 20 1 174.5009 -63.4696 52.4266 -5.9788 116.0506 -128.0532 -0.0755 -179.9716 -179.6212 0.4826 -0.0385 180.0043 179.9034 -0.0539 179.5093 -0.5696 -0.4282 179.4929 -179.519 0.3737 -0.1196 179.8618 -179.8025 0.1524 -0.1463 179.8723 -179.9809 -0.0402 179.9275 -0.0887 0.0795 -179.9367 65.6992 -55.7048 -173.476 -57.9238 -179.3278 62.901 -173.1825 65.4135 -52.3577 177.3862 55.5192 -60.7046 -59.0912 179.0418 62.818 56.8891 -64.9779 178.7983 59.9639 -179.9677 -59.8206 -178.5974 -58.529 61.6181 -62.7573 57.3112 177.4582 -0.519 179.533 179.5874 -0.3606 0.0974 -179.8603 -179.9622 0.0801 179.8882 -0.115 -0.0372 179.9596 -179.8846 0.1241 0.0344 -179.9569 0.0033 179.9949 -179.9936 -0.0019 0.002 179.9944 -180.0069 -0.0145 -179.9424 0.0341 0.066 -179.9575 179.9396 -0.0369 -0.0527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 348.0933999999998 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13.752060 6.109000 3.098991 7.593550 5.167367 7.175307 4.964667 7.397546 1.548145 2.596231 0.000000 9.693180 3.632977 1.356281 3.719188 1.362806 2.826982 2.407409 3.553089 3.781193 2.499757 4.397060 0.000000 15.112100 7.194515 4.516349 8.931313 6.652916 8.654848 6.159446 8.890967 2.567882 3.960821 1.543761 5.850603 0.000000 8.558386 2.325611 2.426243 2.403985 2.471040 2.466954 1.381264 4.104787 4.882573 3.819477 5.263492 1.464062 6.635874 0.000000 7.218550 2.908720 3.725718 1.371455 2.834058 1.364708 2.557990 3.559624 6.205244 4.984730 6.648994 2.485005 8.061431 1.462120 0.000000 4.786894 3.811078 6.189104 1.413956 5.271475 3.029020 4.315382 5.239978 8.659956 7.504138 8.987121 5.008236 10.338575 3.783027 2.532784 0.000000 8.511469 4.950909 3.572464 3.612808 1.374297 1.376045 4.110787 1.369447 5.725794 4.226881 6.477946 2.319816 7.976309 2.735340 2.326208 4.396201 0.000000 4.244531 4.088373 7.191310 2.411978 6.563356 4.428676 4.952196 6.663048 9.613255 8.582582 9.819094 6.128393 11.083319 4.769853 3.743855 1.424119 5.781899 0.000000 4.252341 5.091701 6.819475 2.508407 5.429286 2.961553 5.377748 4.770387 9.289769 7.990477 9.739620 5.520232 11.163545 4.555400 3.116094 1.422189 4.282852 2.455494 0.000000 2.928174 5.481545 8.540642 3.717893 7.733433 5.435115 6.358057 7.517898 10.981954 9.904913 11.206218 7.424917 12.484361 6.114406 4.976254 2.462511 6.811116 1.407787 2.840155 0.000000 2.927755 6.263993 8.229507 3.776745 6.796039 4.320379 6.693611 5.903255 10.700199 9.396359 11.137043 6.930309 12.556335 5.946893 4.519693 2.452941 5.592531 2.822616 1.410632 2.456105 0.000000 1.964805 6.416060 8.983896 4.233515 7.819044 5.376070 7.098671 7.178999 11.460841 10.254280 11.794104 7.755748 13.151449 6.596483 5.273838 2.822093 6.716890 2.429241 2.439967 1.411136 1.409224 0.000000 13.404103 5.919520 2.720041 7.268054 4.720352 6.756143 4.731808 6.931900 1.109310 2.178990 2.187721 3.996505 2.808851 4.925371 6.280750 8.650828 6.030344 9.528836 9.357314 10.905767 10.756529 11.449985 0.000000 14.302357 7.192699 3.415400 8.235930 4.953525 7.304217 5.913422 6.969375 1.107604 2.154042 2.175026 4.616537 2.776913 5.837569 7.089018 9.585233 6.323653 10.597539 10.123329 11.948662 11.530565 12.360225 1.774484 0.000000 12.326003 6.004089 2.116558 6.471103 2.895342 5.246587 4.691411 4.837931 2.189900 1.108440 2.829382 2.840781 4.254265 4.196730 5.224470 7.730071 4.210387 8.861153 8.114970 10.146898 9.502034 10.419469 3.102885 2.531774 0.000000 12.221049 6.009128 2.106443 6.399745 2.743165 5.115957 4.694769 4.657732 2.193273 1.106301 3.546309 2.760738 4.754752 4.143956 5.135164 7.644785 4.054348 8.796919 7.999249 10.072588 9.383757 10.320508 2.547684 2.451178 1.774569 0.000000 13.873890 6.559737 3.442407 7.823656 5.180562 7.229764 5.403246 7.270548 2.178107 2.807401 1.108623 4.591676 2.183966 5.539097 6.826454 9.174795 6.458872 10.063289 9.838910 11.420560 11.223703 11.936746 3.097199 2.531201 2.586308 3.792845 0.000000 12.992449 5.165144 2.805288 6.843915 5.012875 6.729951 4.116110 7.290124 2.196725 2.869590 1.108933 4.021540 2.174413 4.617198 6.033788 8.240610 6.227549 8.972988 9.099467 10.367060 10.476977 11.038124 2.552147 3.100752 3.187723 3.898819 1.772439 0.000000 11.039194 3.507756 1.027375 4.843679 3.246916 4.703987 2.237998 5.539549 2.612881 2.185748 2.879348 2.018070 4.156411 2.517210 3.963907 6.252333 4.337778 7.087150 7.071487 8.477463 8.464021 9.074412 2.619745 3.689827 2.878550 2.925564 3.428967 2.282515 0.000000 15.136954 7.058982 4.689815 8.952470 6.935593 8.839922 6.098553 9.220746 2.833857 4.289939 2.198508 6.031730 1.106192 6.703584 8.157285 10.365863 8.240251 11.041624 11.257816 12.449258 12.642131 13.177016 2.622041 3.136538 4.823302 4.972785 3.109885 2.544462 4.194750 0.000000 15.448197 7.468373 5.190684 9.327385 7.332112 9.209739 6.542538 9.562841 3.532064 4.787651 2.200978 6.470561 1.104825 7.128384 8.545686 10.719586 8.610838 11.383599 11.601797 12.777196 12.972727 13.501973 3.823514 3.795174 4.948266 5.680645 2.531973 2.512735 4.735557 1.786002 0.000000 15.915067 8.147826 5.110718 9.736529 7.072614 9.241402 7.044957 9.220302 2.832639 4.262317 2.198487 6.440599 1.106321 7.383339 8.774731 11.137723 8.431598 11.958798 11.878766 13.353730 13.282904 13.953415 3.172821 2.586776 4.457696 4.907018 2.548222 3.102937 4.926911 1.786375 1.786869 0.000000 6.729519 1.669634 4.737044 1.061935 4.641396 3.273136 2.365850 5.551364 7.093627 6.181025 7.268646 3.856152 8.508263 2.399596 2.002670 2.141461 4.325721 2.586365 3.447641 3.992630 4.594387 4.798876 6.996537 8.112716 6.551741 6.510184 7.585674 6.419346 4.527613 8.458430 8.840719 9.388264 0.000000 5.096000 3.503484 7.058089 2.615550 6.796138 4.928511 4.578097 7.240086 9.389720 8.503102 9.487580 6.148681 10.660465 4.707871 3.979266 2.186004 6.211314 1.096111 3.449287 2.167989 3.918726 3.422421 9.244117 10.422108 8.847246 8.807254 9.798087 8.571821 6.799289 10.560539 10.903332 11.591604 2.322278 0.000000 5.111551 5.332836 6.357374 2.755480 4.688141 2.238363 5.346817 3.744923 8.781452 7.398392 9.328476 5.011707 10.794894 4.300005 2.847703 2.170386 3.430625 3.438496 1.090466 3.930504 2.183943 3.435956 8.915570 9.538670 7.460462 7.325517 9.373332 8.791544 6.756446 10.944374 11.290536 11.432460 3.806372 4.343387 0.000000 3.034242 5.995788 9.350864 4.585859 8.705974 6.468632 7.012145 8.591992 11.753029 10.752504 11.905079 8.302780 13.123022 6.935646 5.904876 3.453177 7.842047 2.174423 3.933594 1.093440 3.447688 2.182585 11.633604 12.751711 11.025569 10.963622 12.153106 11.013626 9.198020 13.045666 13.364839 14.034984 4.670414 2.497280 5.023939 0.000000 3.027573 7.230633 8.847863 4.673909 7.193114 4.756526 7.549353 5.957542 11.288448 9.916239 11.794626 7.512222 13.249185 6.677242 5.218627 3.443728 5.897588 3.916459 2.172766 3.445826 1.093851 2.177223 11.389891 12.055877 9.961035 9.826630 11.828906 11.201280 9.180915 13.375183 13.699433 13.920623 5.568103 5.012566 2.518385 4.350011 0.000000 8.146281 6.728610 5.580622 4.811584 3.254195 2.495032 6.066623 1.016785 7.544443 6.010334 8.364752 4.379800 9.867527 4.688570 3.851425 5.048438 2.068130 6.459658 4.321752 7.149126 5.293742 6.638439 7.899450 7.983432 5.834647 5.657289 8.230709 8.205169 6.394330 10.185606 10.516567 10.221384 5.752038 7.166678 3.239300 8.240076 5.200962 0.000000 9.810263 6.967558 4.741115 5.624048 2.482900 3.254641 6.014507 1.017075 6.289015 4.773741 7.217547 3.837334 8.675653 4.682288 4.381959 6.226903 2.063365 7.646750 5.787459 8.528800 6.909055 8.193929 6.749155 6.557380 4.501812 4.311189 7.029672 7.262952 5.699565 9.058976 9.390729 8.887603 6.384316 8.182960 4.758720 9.599790 6.922997 1.775815 0.000000 0.6784274 0.0638637 0.0587057 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= 237 237 237 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13695 NPrTT= 69504 LenC2= 11205 LenP2D= 34859. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 6.62D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 237 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -959.178357491915 -959.309251764055 -0.130894272140 -959.436499791023 -0.127248026968 -956.521926468273 2.914573322750 -959.189241368316 -2.667314900043 -959.507620660179 -0.318379291863 -959.543289943227 -0.035669283047 -959.548786941383 -0.005496998157 -959.549461462812 -0.000674521429 -959.549509600798 -0.000048137986 -959.549515273578 -0.000005672780 -959.549516198279 -0.000000924701 -959.549516287772 -0.000000089493 -959.549516289926 -0.000000002154 -959.549516290529 -0.000000000603 -959.549516290637 -0.000000000108 -959.549516290622 0.000000000015 -959.549516291 17 9.466256397263e+02 -5.516974766990e+03 1.967468633884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 216763 IEndB= 216763 NGot= 402653184 MDV= 402518342 LenX= 402518342 LenY= 402452876 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. Fock matrices will be formed incrementally for 20 cycles. -1.57016331e+00 1.38706592e+00 3.65053775e-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 32 33 34 35 36 37 38 39 35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020325975 0.003292253 0.001233120 0.098913062 -0.088394884 -0.025917436 -0.007038754 0.009694736 0.003974902 0.009676639 -0.001984233 -0.001418016 0.004352655 -0.000503624 0.000891712 -0.006272462 0.008374936 0.003451681 -0.104866727 0.075701007 0.021745770 -0.000917149 -0.007529276 -0.004604819 -0.001630230 0.004201008 0.000145273 0.008544227 0.008082929 -0.003952758 0.001411749 -0.001333501 0.002199197 0.001440534 0.006391244 0.001557696 -0.003183523 -0.005289632 0.003425658 0.004264321 0.011320120 0.003564763 -0.001051153 0.000834675 0.000375863 -0.020242317 -0.007591909 -0.004265302 -0.000486028 -0.017667229 -0.004520051 -0.004561850 -0.001031188 0.000310622 -0.005863229 0.009426936 0.008560455 0.007147096 -0.007374050 -0.005608361 0.002431974 0.006638206 0.004974446 -0.001455450 -0.000398132 -0.000594294 0.001936525 -0.000708266 -0.000467038 0.001074465 -0.000537930 0.001986885 -0.000703075 -0.002569018 -0.005253677 0.001207196 -0.005043004 0.003220964 0.000140638 0.001282133 -0.000764348 0.000476107 -0.000660457 -0.000440593 0.007845558 -0.002061746 -0.000743654 0.001198924 -0.002840762 -0.005840573 -0.001740895 -0.003959882 0.004023241 -0.004361334 0.005198366 -0.000568219 -0.008128741 0.011692273 0.003429277 -0.002306560 -0.002471161 -0.002002329 0.000051486 -0.003207193 -0.003689689 0.001427810 -0.000417740 -0.000446821 0.001232213 0.000689267 0.000891546 0.009181298 -0.000968102 0.000324808 -0.009470974 0.001722829 0.000810097 0.104866727 0.018205474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.571781072137 -959.571799982279 -0.000018910142 -959.571793336837 0.000006645442 -959.571800202596 -0.000006865759 -959.571800585821 -0.000000383225 -959.571800607258 -0.000000021437 -959.571800608600 -0.000000001342 -959.571800608713 -0.000000000113 -959.571800608710 0.000000000003 -959.571800609 9 9.461805127094e+02 -5.507146403367e+03 1.962723823308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 216763 IEndB= 216763 NGot= 402653184 MDV= 402518342 LenX= 402518342 LenY= 402452876 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 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 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 V V V V V V V V V V V V V V V V V V V -18.770034 -14.070734 -14.045822 -14.038698 -14.038298 -14.005538 -14.004105 -10.027269 -10.007624 -10.004095 -9.965084 -9.962906 -9.947709 -9.942664 -9.924996 -9.923084 -9.922588 -9.913621 -9.909308 -9.903667 -9.889651 -0.989176 -0.942669 -0.901472 -0.887868 -0.835487 -0.814803 -0.796733 -0.762474 -0.745992 -0.726609 -0.694144 -0.684646 -0.670398 -0.639130 -0.605047 -0.590175 -0.585317 -0.564891 -0.557756 -0.536067 -0.523406 -0.515637 -0.495169 -0.473435 -0.450725 -0.445187 -0.435158 -0.434203 -0.427672 -0.418090 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21391 0.78385 0.93449 1.36835 1.35669 0.17981 0.54127 0.55741 0.00756 0.02956 0.02241 1.13269 0.85900 0.97807 0.94958 1.11156 1.14207 1.04343 0.30062 0.40191 0.41863 1.15910 0.83113 0.82283 0.73115 0.95849 1.02138 1.14238 0.07971 0.18927 0.41902 1.15914 0.83103 0.82351 0.78003 0.96680 1.05291 1.09853 0.09557 0.21905 0.41991 1.15962 0.83045 0.87426 0.73548 1.02056 0.99278 0.95632 0.11720 0.11220 0.31226 1.15961 0.83044 0.87234 0.73961 1.08004 0.93979 0.95225 0.24200 0.02474 0.30651 1.16014 0.82984 0.92343 0.80028 1.08779 0.89526 0.79118 0.20026 0.09444 0.24052 1.15909 0.83131 0.82714 0.72499 1.00811 0.98191 1.15983 0.17761 0.21208 0.48559 1.17429 0.81422 0.72233 0.63413 0.87983 0.87956 0.90153 0.12211 0.10926 0.17192 1.17431 0.81426 0.73339 0.63068 0.79216 0.89131 0.95137 0.04800 0.11840 0.19937 1.17430 0.81432 0.72496 0.60170 0.88141 0.87491 0.89545 0.11642 0.10247 0.15936 1.17441 0.81403 0.77940 0.26615 0.89280 0.88626 0.77340 -0.00747 0.02743 0.16640 1.17426 0.81438 0.72482 0.68630 0.87611 0.90985 0.91552 0.15259 0.20686 0.21987 1.17416 0.81397 0.74528 0.42264 0.89367 0.85901 0.88853 0.08639 0.05348 0.24713 1.17439 0.81403 0.77559 0.25566 0.89397 0.86985 0.78908 0.05034 -0.03564 0.15678 1.17438 0.81411 0.76470 0.32308 0.81713 0.93898 0.81998 -0.06959 -0.16730 0.16643 1.17446 0.81425 0.78795 0.22378 0.89013 0.85784 0.77466 0.28701 0.02704 0.16964 1.17436 0.81408 0.75080 0.56156 0.91612 0.91410 0.79078 0.10397 0.16435 0.24025 1.17436 0.81404 0.75535 0.54105 0.92602 0.92130 0.77536 0.01396 0.16289 0.22891 1.17439 0.81410 0.75615 0.51561 0.92110 0.91231 0.78189 -0.01640 0.08097 0.21019 1.17439 0.81406 0.75466 0.53418 0.91641 0.91850 0.77973 -0.05299 0.11162 0.21819 1.17453 0.81402 0.74798 0.66780 0.75234 0.93465 0.83703 -0.01549 0.07015 0.25348 0.51157 0.27911 0.51199 0.28408 0.51152 0.26157 0.51208 0.24566 0.51331 0.28464 0.51510 0.28411 0.47989 0.16842 0.51038 0.27642 0.51076 0.26679 0.51056 0.28151 0.45114 0.20100 0.51298 0.23486 0.50546 0.18366 0.51210 0.23691 0.51257 0.24221 0.48798 0.17768 0.48726 0.17448 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 32 33 34 35 36 37 38 39 Br O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.004678 -0.337571 -0.354462 -0.446478 -0.111126 -0.147333 -0.023139 -0.567661 -0.409174 -0.353246 -0.345318 0.227200 -0.680557 -0.184244 0.255942 0.418113 -0.006749 -0.430352 -0.313226 -0.150303 -0.168744 -0.236480 0.209324 0.203930 0.226910 0.242259 0.202051 0.200791 0.351684 0.213201 0.222448 0.207932 0.347857 0.252163 0.310875 0.250985 0.245220 0.334340 0.338260 0.00000 -1.71833018e+00 1.62911493e+00 5.51210966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3676 4.1408 1.4010 6.1794 -135.9409 -127.9670 -142.1751 -3.3522 -1.3399 4.3932 -0.5799 7.3940 -6.8141 -3.3522 -1.3399 4.3932 -416.0496 96.8412 0.1290 -27.4220 -7.9805 2.3875 -70.1501 6.8882 31.4934 15.8682 -16522.2006 -1555.3193 -355.8499 -142.5804 221.9285 -173.7408 -96.8164 254.8717 -206.1704 -2865.5443 -2829.9227 -351.9663 -0.4931 51.8802 -38.8105 0 -959.5718006 8.242E-9 3.581E-5 -0.4311534,5.4972868,-5.0661334,-2.4922511,-0.9961795,3.2662026 C01 [X(C14H17Br1N6O1)] -1.7183302 1.6291149 0.551211 @ -0.000016941 0.000000887 -0.000000791 0.000006720 0.000000211 -0.000004984 0.000076016 -0.000049668 0.000007251 -0.000036623 0.000048486 0.000018215 -0.000036350 -0.000046842 0.000019758 -0.000002556 -0.000019383 0.000012946 0.000050638 0.000090798 0.000033595 -0.000025779 -0.000075227 0.000001119 0.000028735 -0.000010903 0.000022868 -0.000062961 0.000010192 -0.000020957 -0.000017613 0.000018814 -0.000016009 0.000000031 0.000089885 -0.000012678 0.000026667 0.000014142 0.000001162 -0.000108577 -0.000188311 -0.000062119 0.000102153 0.000030050 0.000046162 0.000040170 0.000044119 0.000004972 0.000046661 0.000046961 -0.000078707 0.000000004 -0.000024706 -0.000022865 -0.000044297 -0.000014127 0.000008892 -0.000041633 0.000003605 0.000003477 -0.000015281 -0.000005505 -0.000004147 0.000078742 0.000018640 0.000007741 0.000005011 -0.000000340 0.000004333 -0.000005023 0.000009539 0.000000246 -0.000002215 -0.000007418 -0.000007540 -0.000003369 0.000001239 0.000006926 0.000005938 -0.000002976 0.000004413 0.000006244 -0.000011893 -0.000003740 -0.000013215 0.000029807 0.000017502 -0.000001363 -0.000010159 -0.000010479 -0.000002478 -0.000012522 0.000006322 -0.000012340 0.000002360 -0.000000421 -0.000042739 -0.000040655 -0.000003976 0.000002226 0.000001832 -0.000002501 0.000003159 0.000006058 -0.000001529 0.000006466 -0.000007129 -0.000002325 0.000001386 0.000010798 0.000005718 0.000003552 0.000024509 0.000007919 0.000000833 0.000024831 0.000014229 348.0933999999998 AuxInfo=1/0/N:13,11,9,20,21,18,19,10,22,16,14,12,15,17,1,8,3,4,5,6,7,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,22.1/rA:39BrO1NNN2N2N2NCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s3s9;s9;s3s5;s11;s7s12;s4s6s14;s4;s5s6s8;s16;s16;s18;s19;s1s20s21;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;s4;s18;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250942 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H17BrN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.0933999999998 0 1 AuxInfo=1/0/N:13,11,9,20,21,18,19,10,22,16,14,12,15,17,1,8,3,4,5,6,7,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,22.1/rA:39BrO1NNN2N2N2NCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s3s9;s9;s3s5;s11;s7s12;s4s6s14;s4;s5s6s8;s16;s16;s18;s19;s1s20s21;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;s4;s18;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29469.inp" -scrdir="/scratch/" chk=000250942-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 000250942 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 79 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000208 0.000056 0.094317 0.027562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.6702288280 255 591 255 79 79 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 39 39 39 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 0 0 0 0 0 0 0 0 348.0933999999998 AuxInfo=1/0/N:13,11,9,20,21,18,19,10,22,16,14,12,15,17,1,8,3,4,5,6,7,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,22.1/rA:39BrO1NNN2N2N2NCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s3s9;s9;s3s5;s11;s7s12;s4s6s14;s4;s5s6s8;s16;s16;s18;s19;s1s20s21;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;s4;s18;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.315014 0.000000 10.937467 4.044094 0.000000 6.198001 2.607498 4.827927 0.000000 9.681523 4.789973 2.349016 4.203955 0.000000 7.212394 4.268175 4.183185 2.398339 2.475665 0.000000 9.051189 1.333788 2.710484 2.921940 3.674261 3.773030 0.000000 8.812622 6.300504 4.671949 4.723781 2.323581 2.327107 5.479506 0.000000 13.415625 6.110559 2.482524 7.284445 4.361877 6.567135 4.847953 6.548786 0.000000 12.187567 5.508638 1.472660 6.188286 2.853841 5.162914 4.176704 5.013026 1.540946 0.000000 13.752061 6.109001 3.098991 7.593550 5.167367 7.175307 4.964668 7.397546 1.548144 2.596231 0.000000 9.693181 3.632977 1.356280 3.719188 1.362806 2.826982 2.407408 3.553090 3.781193 2.499756 4.397060 0.000000 15.112101 7.194516 4.516350 8.931313 6.652916 8.654848 6.159447 8.890967 2.567881 3.960821 1.543761 5.850603 0.000000 8.558387 2.325611 2.426242 2.403985 2.471040 2.466954 1.381264 4.104788 4.882573 3.819477 5.263492 1.464062 6.635874 0.000000 7.218551 2.908720 3.725717 1.371455 2.834057 1.364708 2.557990 3.559623 6.205244 4.984729 6.648994 2.485005 8.061431 1.462121 0.000000 4.786894 3.811078 6.189104 1.413957 5.271475 3.029021 4.315383 5.239978 8.659957 7.504139 8.987122 5.008236 10.338576 3.783028 2.532785 0.000000 8.511469 4.950909 3.572463 3.612808 1.374297 1.376044 4.110787 1.369447 5.725794 4.226881 6.477946 2.319817 7.976309 2.735341 2.326208 4.396201 0.000000 4.244532 4.088372 7.191310 2.411978 6.563355 4.428677 4.952196 6.663048 9.613255 8.582582 9.819095 6.128393 11.083319 4.769853 3.743855 1.424119 5.781899 0.000000 4.252342 5.091701 6.819475 2.508408 5.429285 2.961553 5.377749 4.770387 9.289770 7.990478 9.739621 5.520233 11.163546 4.555401 3.116094 1.422189 4.282852 2.455495 0.000000 2.928175 5.481544 8.540642 3.717893 7.733433 5.435115 6.358056 7.517898 10.981955 9.904913 11.206218 7.424917 12.484361 6.114407 4.976254 2.462511 6.811116 1.407787 2.840155 0.000000 2.927756 6.263993 8.229507 3.776746 6.796038 4.320379 6.693610 5.903255 10.700199 9.396359 11.137043 6.930310 12.556336 5.946893 4.519693 2.452940 5.592531 2.822616 1.410631 2.456105 0.000000 1.964805 6.416059 8.983897 4.233515 7.819043 5.376070 7.098671 7.178999 11.460842 10.254280 11.794105 7.755749 13.151449 6.596484 5.273838 2.822093 6.716891 2.429242 2.439967 1.411136 1.409224 0.000000 13.404104 5.919521 2.720041 7.268054 4.720352 6.756143 4.731809 6.931900 1.109311 2.178989 2.187722 3.996504 2.808852 4.925371 6.280750 8.650829 6.030344 9.528836 9.357315 10.905768 10.756529 11.449986 0.000000 14.302357 7.192700 3.415401 8.235930 4.953525 7.304217 5.913423 6.969376 1.107605 2.154042 2.175026 4.616537 2.776913 5.837570 7.089018 9.585234 6.323653 10.597540 10.123330 11.948662 11.530565 12.360226 1.774484 0.000000 12.326004 6.004089 2.116558 6.471103 2.895342 5.246587 4.691411 4.837931 2.189901 1.108441 2.829382 2.840781 4.254265 4.196730 5.224470 7.730071 4.210387 8.861153 8.114970 10.146898 9.502034 10.419470 3.102886 2.531774 0.000000 12.221049 6.009128 2.106443 6.399745 2.743165 5.115957 4.694769 4.657733 2.193273 1.106300 3.546308 2.760738 4.754752 4.143955 5.135163 7.644786 4.054348 8.796919 7.999250 10.072589 9.383757 10.320508 2.547684 2.451177 1.774569 0.000000 13.873891 6.559737 3.442408 7.823655 5.180562 7.229764 5.403247 7.270548 2.178106 2.807401 1.108623 4.591676 2.183966 5.539097 6.826454 9.174795 6.458873 10.063290 9.838911 11.420561 11.223703 11.936746 3.097199 2.531201 2.586308 3.792844 0.000000 12.992450 5.165144 2.805289 6.843914 5.012875 6.729951 4.116110 7.290125 2.196725 2.869590 1.108933 4.021539 2.174414 4.617198 6.033788 8.240611 6.227549 8.972987 9.099467 10.367060 10.476977 11.038124 2.552147 3.100753 3.187723 3.898818 1.772439 0.000000 11.039195 3.507756 1.027375 4.843679 3.246916 4.703987 2.237998 5.539549 2.612881 2.185748 2.879348 2.018069 4.156411 2.517210 3.963907 6.252333 4.337779 7.087150 7.071487 8.477463 8.464021 9.074413 2.619746 3.689828 2.878551 2.925564 3.428967 2.282515 0.000000 15.136954 7.058982 4.689815 8.952470 6.935593 8.839922 6.098553 9.220746 2.833857 4.289938 2.198507 6.031729 1.106192 6.703583 8.157285 10.365863 8.240251 11.041624 11.257816 12.449258 12.642131 13.177017 2.622041 3.136538 4.823302 4.972784 3.109884 2.544462 4.194750 0.000000 15.448198 7.468374 5.190685 9.327384 7.332112 9.209739 6.542539 9.562841 3.532064 4.787651 2.200978 6.470561 1.104825 7.128384 8.545687 10.719587 8.610839 11.383600 11.601797 12.777197 12.972728 13.501974 3.823514 3.795174 4.948267 5.680644 2.531973 2.512736 4.735557 1.786001 0.000000 15.915067 8.147826 5.110717 9.736529 7.072614 9.241401 7.044957 9.220301 2.832639 4.262316 2.198486 6.440598 1.106320 7.383338 8.774731 11.137723 8.431597 11.958797 11.878766 13.353730 13.282904 13.953415 3.172821 2.586776 4.457696 4.907017 2.548221 3.102937 4.926911 1.786374 1.786869 0.000000 6.729519 1.669634 4.737044 1.061935 4.641396 3.273136 2.365850 5.551365 7.093628 6.181025 7.268647 3.856153 8.508263 2.399597 2.002671 2.141461 4.325722 2.586364 3.447641 3.992630 4.594387 4.798876 6.996538 8.112717 6.551742 6.510185 7.585675 6.419346 4.527614 8.458431 8.840720 9.388264 0.000000 5.096001 3.503483 7.058089 2.615550 6.796137 4.928511 4.578096 7.240086 9.389720 8.503101 9.487579 6.148681 10.660465 4.707871 3.979266 2.186004 6.211313 1.096111 3.449287 2.167989 3.918726 3.422422 9.244117 10.422108 8.847246 8.807253 9.798086 8.571820 6.799289 10.560539 10.903332 11.591603 2.322277 0.000000 5.111551 5.332835 6.357375 2.755480 4.688141 2.238363 5.346817 3.744923 8.781452 7.398392 9.328477 5.011708 10.794894 4.300006 2.847703 2.170385 3.430625 3.438496 1.090466 3.930504 2.183943 3.435956 8.915571 9.538670 7.460462 7.325518 9.373333 8.791544 6.756446 10.944374 11.290537 11.432460 3.806372 4.343386 0.000000 3.034243 5.995788 9.350864 4.585860 8.705974 6.468632 7.012145 8.591992 11.753029 10.752504 11.905080 8.302780 13.123022 6.935647 5.904876 3.453177 7.842047 2.174423 3.933594 1.093440 3.447689 2.182585 11.633604 12.751711 11.025569 10.963622 12.153106 11.013625 9.198020 13.045666 13.364839 14.034983 4.670413 2.497280 5.023938 0.000000 3.027573 7.230632 8.847862 4.673909 7.193113 4.756526 7.549352 5.957542 11.288448 9.916239 11.794626 7.512222 13.249185 6.677242 5.218627 3.443727 5.897587 3.916458 2.172765 3.445825 1.093851 2.177223 11.389891 12.055877 9.961035 9.826630 11.828906 11.201279 9.180915 13.375183 13.699433 13.920622 5.568102 5.012566 2.518385 4.350010 0.000000 8.146282 6.728610 5.580622 4.811584 3.254195 2.495032 6.066623 1.016785 7.544444 6.010335 8.364753 4.379801 9.867528 4.688571 3.851425 5.048438 2.068130 6.459659 4.321752 7.149127 5.293741 6.638439 7.899450 7.983432 5.834647 5.657289 8.230709 8.205169 6.394330 10.185606 10.516567 10.221384 5.752038 7.166678 3.239301 8.240076 5.200962 0.000000 9.810263 6.967558 4.741115 5.624049 2.482901 3.254641 6.014507 1.017075 6.289015 4.773741 7.217547 3.837335 8.675653 4.682289 4.381959 6.226903 2.063365 7.646751 5.787459 8.528800 6.909055 8.193929 6.749156 6.557380 4.501812 4.311190 7.029672 7.262952 5.699566 9.058976 9.390730 8.887602 6.384317 8.182960 4.758720 9.599790 6.922997 1.775815 0.000000 C14H17BrN6O 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 0 0 0 0 0 0 0 0 348.0933999999998 AuxInfo=1/0/N:13,11,9,20,21,18,19,10,22,16,14,12,15,17,1,8,3,4,5,6,7,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,22.1/rA:39BrO1NNN2N2N2NCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s3s9;s9;s3s5;s11;s7s12;s4s6s14;s4;s5s6s8;s16;s16;s18;s19;s1s20s21;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;s4;s18;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6784274 0.0638636 0.0587057 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= 13695 NPrTT= 69504 LenC2= 11205 LenP2D= 34859. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 6.62D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -959.203652106153 -959.318862250329 -0.115210144176 -959.319365962701 -0.000503712372 -957.066057686904 2.253308275797 -959.218662518349 -2.152604831445 -959.465920973203 -0.247258454854 -959.531938399435 -0.066017426231 -959.569172153643 -0.037233754209 -959.571467430311 -0.002295276667 -959.571626318734 -0.000158888423 -959.571694030899 -0.000067712166 -959.571699113876 -0.000005082977 -959.571699672396 -0.000000558520 -959.571699733309 -0.000000060913 -959.571699743286 -0.000000009977 -959.571699744392 -0.000000001106 -959.571699744536 -0.000000000145 -959.571699744555 -0.000000000019 -959.571699745 18 9.461809083170e+02 -5.507146879587e+03 1.962724042698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=541306783. IVT= 217183 IEndB= 217183 NGot= 939524096 MDV= 406605794 LenX= 406605794 LenY= 406540328 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523447 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=541101428. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.12D+03 2.17D+01. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 6.24D+02 3.60D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.01D+00 2.40D-01. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.49D-03 6.67D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.22D-07 1.08D-04. 18 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.51D-11 8.66D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 8.55D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.039 -8.861 244.793 5.490 5.730 100.284 697.952 -11.179 638.505 13.683 26.197 157.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3393.500S 2018-02-10T00:18:50.000+01:00 -18.77003 -14.07073 -14.04582 -14.03870 -14.03830 -14.00553 -14.00411 -10.02727 -10.00762 -10.00410 -9.96509 -9.96291 -9.94771 -9.94266 -9.92499 -9.92308 -9.92259 -9.91362 -9.90929 -9.90364 -9.88963 -0.98918 -0.94267 -0.90147 -0.88787 -0.83549 -0.81480 -0.79673 -0.76247 -0.74599 -0.72659 -0.69414 -0.68465 -0.67039 -0.63913 -0.60505 -0.59017 -0.58531 -0.56489 -0.55776 -0.53606 -0.52341 -0.51564 -0.49517 -0.47343 -0.45073 -0.44519 -0.43516 -0.43420 -0.42767 -0.41809 -0.40957 -0.40494 -0.40011 -0.39124 -0.38861 -0.38023 -0.37505 -0.36591 -0.35241 -0.33978 -0.33434 -0.33272 -0.32277 -0.31665 -0.31523 -0.30591 -0.29533 -0.29316 -0.28673 -0.27446 -0.25392 -0.24840 -0.24129 -0.22734 -0.21758 -0.21106 -0.19739 -0.17117 -0.11883 -0.05817 -0.05187 -0.04551 -0.02782 -0.01828 0.04463 0.05145 0.05394 0.05966 0.06301 0.07703 0.08518 0.08667 0.08825 0.09763 0.09901 0.10334 0.10741 0.11867 0.12988 0.13704 0.14055 0.14876 0.15028 0.15302 0.15841 0.16133 0.16618 0.17411 0.17710 0.18864 0.19187 0.19570 0.20274 0.21506 0.21929 0.22329 0.22697 0.23288 0.23969 0.25012 0.25369 0.26001 0.26781 0.27238 0.27938 0.28251 0.28656 0.28978 0.29409 0.29990 0.30547 0.31609 0.31835 0.32121 0.32796 0.33274 0.33855 0.33933 0.34487 0.34792 0.35149 0.36203 0.37089 0.37623 0.38122 0.38392 0.38688 0.39706 0.39944 0.40185 0.40950 0.41590 0.41685 0.41927 0.42858 0.43240 0.43986 0.44898 0.45760 0.46348 0.46922 0.47418 0.47792 0.49757 0.51397 0.52846 0.53440 0.53913 0.54214 0.55109 0.55497 0.58291 0.59336 0.59658 0.61184 0.62168 0.62695 0.65038 0.65460 0.66720 0.70272 0.72179 0.72389 0.73152 0.73776 0.74377 0.77003 0.77527 0.79705 0.83371 0.84295 0.85527 0.87167 0.88499 0.89203 0.90747 0.91782 0.93245 0.94302 0.94922 0.95365 0.96572 0.98891 0.99918 1.02157 1.02643 1.03965 1.05002 1.06669 1.08500 1.09031 1.09703 1.10986 1.12378 1.14103 1.16152 1.19537 1.20038 1.23240 1.25110 1.28077 1.30000 1.32287 1.35760 1.38239 1.39221 1.42395 1.44670 1.46456 1.53583 1.59568 1.69324 7.47858 22.27076 22.35849 22.44058 22.49137 22.52538 22.55893 22.56996 22.58479 22.61756 22.63141 22.65474 22.68461 22.68953 22.76298 31.43363 31.46529 31.50277 31.51202 31.55446 31.57404 41.51424 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 32 33 34 35 36 37 38 39 Br O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.004667 -0.337580 -0.354508 -0.446595 -0.111144 -0.147496 -0.023185 -0.567655 -0.409036 -0.353320 -0.345037 0.227182 -0.680498 -0.184095 0.256184 0.418217 -0.006750 -0.430309 -0.313415 -0.150351 -0.168660 -0.236491 0.209267 0.203844 0.226913 0.242296 0.201948 0.200691 0.351692 0.213155 0.222438 0.207888 0.347875 0.252160 0.310899 0.251005 0.245194 0.334351 0.338260 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 21 22 Br O N N N N N N C C C C C C C C C C C C C C 0.004667 -0.337580 -0.002816 -0.098720 -0.111144 -0.147496 -0.023185 0.104956 0.004074 0.115890 0.057602 0.227182 -0.037016 -0.184095 0.256184 0.418217 -0.006750 -0.178150 -0.002516 0.100654 0.076534 -0.236491 0.00000 -1.71567473e+00 1.72060611e+00 7.86403289e-02 4.42038587e+02 -8.86084248e+00 2.44792593e+02 5.48978494e+00 5.72969742e+00 1.00284374e+02 -23.9873 -4.4619 -1.6786 -0.0004 0.0001 0.0008 1.1797 21.1174 32.7572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6897 20.8183 32.6416 42.6492 54.7309 63.8696 68.4235 110.2834 129.5261 145.4099 158.2725 189.3403 207.9302 217.4176 223.8518 241.7870 246.7687 266.2561 300.6666 307.0203 313.2456 345.8645 370.3489 409.6115 419.6690 422.6064 463.9946 515.8040 519.8183 520.6954 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