Gaussian 09 GINC-KIMIK2019 CBGUSER 000222105 EM64L-G09RevD.01 1-Dec-2017 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 282.0485999999998 0 1 AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23335.inp" -scrdir="/scratch/" chk=000222105.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222105 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 15 12 31 17 17 32 33 6 7 11 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 14 15 29 16 17 16 30 1.9045 1.3735 1.0111 1.2234 1.3903 1.0087 1.0093 1.542 1.542 1.5119 1.1306 1.5342 1.1059 1.1071 1.5343 1.1071 1.1058 1.5352 1.1066 1.1068 1.5352 1.1068 1.1066 1.1073 1.1061 1.4171 1.3947 1.4045 1.4014 1.0937 1.4072 1.4956 1.3921 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 17 32 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 12 2 2 11 11 11 15 12 12 16 1 1 13 14 14 15 3 3 4 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 32 33 33 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 17 17 13 16 16 15 30 30 4 14 14 111.2412 123.0512 118.8453 116.5167 110.9545 111.1057 107.4667 111.0988 107.5062 108.5405 110.7085 110.0868 110.0834 110.3373 109.721 105.791 110.7117 110.0546 110.1023 109.7172 110.3345 105.808 111.3533 110.0809 109.6797 109.87 109.8489 105.8611 111.3533 109.6856 110.08 109.8452 109.8581 105.8722 111.473 109.6922 109.9205 109.6955 109.921 105.9904 120.1764 121.6425 118.181 120.9161 116.8094 122.2743 119.9704 119.7792 120.2503 118.1677 125.5792 116.2349 119.0431 119.448 121.5087 119.8927 118.5861 121.5195 119.4872 122.1446 118.2902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 31 31 32 32 33 33 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 7 7 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 13 13 5 5 12 12 2 2 11 11 11 11 29 29 12 12 17 17 12 12 16 16 1 1 13 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 11 14 3 14 3 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 13 12 13 12 13 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 2 14 2 14 15 29 15 29 16 17 16 17 1 16 1 16 15 30 15 30 3 4 3 4 14 30 14 30 1.5005 -178.3273 -171.9407 11.202 -6.8169 176.3258 -56.5191 -178.7857 64.969 179.3558 57.0892 -59.1561 60.7509 -61.5157 -177.7611 56.5144 -64.9518 178.7901 -179.3565 59.1772 -57.0809 -60.7313 177.8024 61.5443 -118.322 61.6439 117.6349 -62.3992 -0.3657 179.6002 55.7221 -66.3836 177.5257 177.8422 55.7365 -60.3542 -65.9793 171.9151 55.8243 -55.7114 -177.5143 66.3785 65.9534 -55.8495 -171.9566 -177.8513 60.3458 -55.7614 -55.1263 66.5715 -177.2665 67.1013 -171.2009 -55.039 -176.8317 -55.1339 61.0281 55.1198 -66.5761 177.2597 176.83 55.1341 -61.03 -67.0984 171.2057 55.0416 -0.1772 179.641 179.8557 -0.3261 -179.5752 0.3108 0.3914 -179.7226 179.5761 1.1892 -0.2491 -178.636 179.9463 0.1193 0.0608 -179.7662 0.7601 -178.7771 179.2975 -0.2397 158.2092 -25.0218 -20.2054 156.5636 179.4615 -1.0153 -0.7121 178.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8911 NPrTT= 44643 LenC2= 8180 LenP2D= 27034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 3.96D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00457 0.00484 0.00571 0.00576 0.01365 0.01629 0.01782 0.01790 0.01842 0.01880 0.01925 0.01966 0.02028 0.02095 0.02118 0.02129 0.02164 0.03236 0.03644 0.03724 0.03844 0.04150 0.04746 0.04804 0.04888 0.04942 0.05098 0.05470 0.05675 0.06233 0.06506 0.08012 0.08067 0.08113 0.08119 0.08134 0.08323 0.08571 0.12026 0.12067 0.12729 0.14864 0.15996 0.16011 0.16058 0.16087 0.16200 0.16784 0.18427 0.21205 0.22707 0.23721 0.24427 0.25006 0.25054 0.25265 0.25637 0.27203 0.27224 0.27787 0.28647 0.28686 0.29149 0.29652 0.30568 0.32237 0.32816 0.32891 0.32908 0.32932 0.32941 0.32957 0.32961 0.33017 0.33038 0.33050 0.33183 0.33783 0.34479 0.40133 0.41845 0.42968 0.44246 0.45878 0.46054 0.46338 0.46693 0.47177 0.47649 0.50567 0.77947 0.87807 RFO step: Lambda=-6.44085323D-08. 1 2 3 0.00213467 0.00000188 0.00000000 0.00000103 0.00000011 0.00000011 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 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 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 D92 D93 D94 3.71307 2.67335 1.87006 2.40407 2.60395 1.93328 1.92565 2.94387 2.94263 2.89247 2.11222 2.92255 2.09165 2.09491 2.92337 2.09474 2.09156 2.92395 2.09820 2.09156 2.92362 2.09137 2.09819 2.09678 2.09148 2.69348 2.67521 2.69104 2.65832 2.06764 2.67702 2.87088 2.64702 2.06767 1.93137 2.10495 2.05001 2.12823 1.93044 1.95003 1.84472 1.96155 1.83869 1.93170 1.94764 1.91601 1.89694 1.93189 1.90868 1.86028 1.94615 1.90215 1.91485 1.90607 1.93205 1.86034 1.94575 1.90946 1.91432 1.90635 1.92543 1.86051 1.94525 1.91421 1.90895 1.92595 1.90635 1.86115 1.94109 1.90615 1.92246 1.90587 1.92281 1.86370 2.14409 2.07955 2.05945 2.10510 2.05243 2.12565 2.10118 2.08882 2.09319 2.06829 2.20887 2.00602 2.07848 2.08720 2.11750 2.09431 2.04126 2.14760 2.12872 2.10505 2.04942 -0.00662 3.13836 -3.14076 0.00028 0.00004 3.14107 -0.95738 -3.10588 1.14883 3.12657 0.97807 -1.05040 1.02427 -1.12423 3.13048 0.95902 -1.14644 3.10588 -3.13140 1.04632 -0.98454 -1.02645 -3.13192 1.12041 -1.99282 1.13389 2.10830 -1.04818 0.05785 -3.09863 0.96504 -1.14539 3.10285 3.10447 0.99405 -1.04091 -1.13429 3.03847 1.00351 -0.96921 -3.10727 1.14055 1.13395 -1.00411 -3.03947 -3.10623 1.03890 -0.99647 -0.96332 1.14133 -3.10029 1.14892 -3.02961 -0.98805 -3.09472 -0.99008 1.05149 0.96552 -1.13929 3.10230 3.09682 0.99201 -1.04959 -1.14576 3.03262 0.99102 -0.00886 3.12921 -3.13572 0.00234 -3.13002 0.00974 -0.00259 3.13717 3.13756 -0.00130 -0.00061 -3.13947 3.14140 0.00116 0.00163 -3.13861 -0.00091 -3.14099 3.13827 -0.00182 3.14128 0.00024 0.00234 -3.13871 -3.13958 0.00040 0.00065 3.14064 0.00000 0.00008 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00027 0.00011 0.00007 -0.00007 -0.00003 -0.00007 0.00006 -0.00005 -0.00013 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00012 0.00012 -0.00008 -0.00006 -0.00004 -0.00002 -0.00015 -0.00002 0.00000 -0.00011 -0.00003 -0.00002 0.00005 0.00004 -0.00026 0.00015 0.00027 -0.00014 -0.00006 0.00002 0.00001 -0.00007 0.00002 0.00003 -0.00001 -0.00009 0.00011 -0.00001 -0.00008 0.00003 0.00004 -0.00005 0.00003 0.00004 -0.00003 0.00003 -0.00002 -0.00005 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00011 -0.00018 0.00004 -0.00026 0.00021 -0.00003 0.00000 0.00003 -0.00002 -0.00012 0.00014 -0.00004 -0.00013 0.00016 -0.00014 0.00004 0.00010 -0.00006 -0.00015 0.00021 0.00092 0.00067 -0.00013 -0.00014 -0.00005 -0.00007 0.00006 0.00001 0.00006 -0.00013 -0.00018 -0.00013 -0.00001 -0.00006 -0.00001 0.00003 0.00012 0.00001 -0.00008 0.00001 -0.00010 -0.00008 0.00000 -0.00010 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0.00037 0.00033 -0.00007 -0.00011 -0.00022 0.00002 0.00008 0.00032 -0.00008 0.00008 -0.00004 0.00012 -0.00007 0.00013 -0.00029 -0.00008 -0.00046 -0.00053 -0.00022 -0.00029 0.00016 -0.00006 0.00000 -0.00022 0.00005 0.00030 0.00010 0.00003 -0.00004 -0.00005 -0.00004 0.00005 -0.00011 -0.00012 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00006 0.00010 -0.00003 -0.00008 -0.00003 0.00001 -0.00017 -0.00001 -0.00001 -0.00012 0.00004 -0.00002 -0.00002 0.00000 -0.00042 0.00029 0.00035 -0.00019 -0.00001 0.00007 -0.00001 -0.00016 0.00004 0.00009 -0.00005 -0.00011 0.00020 -0.00003 -0.00012 0.00004 0.00003 -0.00003 0.00004 0.00006 -0.00005 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00007 0.00009 -0.00017 0.00002 -0.00024 0.00022 -0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00010 -0.00002 -0.00012 0.00014 -0.00009 0.00007 0.00002 -0.00017 -0.00007 0.00025 0.00162 0.00167 0.00018 0.00024 0.00000 0.00005 0.00003 -0.00006 0.00009 -0.00010 -0.00019 -0.00004 -0.00003 -0.00012 0.00003 0.00014 0.00022 0.00009 -0.00017 -0.00008 -0.00021 -0.00011 -0.00002 -0.00015 0.00311 0.00216 0.00318 0.00223 0.00320 0.00225 -0.00019 -0.00014 -0.00016 -0.00012 -0.00007 -0.00009 -0.00010 -0.00005 -0.00007 -0.00028 -0.00028 -0.00028 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00019 0.00007 0.00007 0.00004 0.00008 0.00008 0.00004 0.00001 0.00001 -0.00002 0.00020 0.00019 0.00023 0.00022 0.00021 0.00025 0.00018 0.00017 0.00021 -0.00101 -0.00106 -0.00007 -0.00012 0.00083 0.00079 -0.00007 -0.00011 0.00015 0.00042 0.00020 0.00047 0.00007 0.00018 0.00011 0.00022 -0.00009 0.00015 -0.00033 -0.00008 -0.00083 -0.00088 -0.00057 -0.00063 0.00001 -0.00024 -0.00010 -0.00036 3.71312 2.67365 1.87015 2.40410 2.60391 1.93324 1.92561 2.94392 2.94252 2.89235 2.11225 2.92254 2.09165 2.09491 2.92336 2.09472 2.09155 2.92394 2.09818 2.09156 2.92359 2.09137 2.09817 2.09677 2.09148 2.69342 2.67531 2.69102 2.65823 2.06761 2.67703 2.87071 2.64701 2.06766 1.93125 2.10499 2.04999 2.12821 1.93044 1.94960 1.84501 1.96189 1.83850 1.93169 1.94770 1.91600 1.89678 1.93194 1.90877 1.86023 1.94603 1.90235 1.91482 1.90595 1.93209 1.86037 1.94572 1.90950 1.91437 1.90630 1.92544 1.86048 1.94522 1.91424 1.90898 1.92595 1.90635 1.86112 1.94109 1.90615 1.92248 1.90587 1.92283 1.86365 2.14417 2.07964 2.05928 2.10512 2.05219 2.12586 2.10117 2.08882 2.09319 2.06820 2.20886 2.00612 2.07846 2.08709 2.11764 2.09423 2.04134 2.14762 2.12855 2.10497 2.04966 -0.00500 3.14003 -3.14057 0.00052 0.00004 3.14113 -0.95734 -3.10594 1.14892 3.12648 0.97788 -1.05045 1.02424 -1.12435 3.13051 0.95916 -1.14622 3.10597 -3.13156 1.04625 -0.98475 -1.02656 -3.13193 1.12025 -1.98971 1.13605 2.11148 -1.04595 0.06105 -3.09638 0.96485 -1.14553 3.10269 3.10435 0.99397 -1.04100 -1.13439 3.03842 1.00345 -0.96949 -3.10755 1.14027 1.13378 -1.00428 -3.03965 -3.10641 1.03871 -0.99666 -0.96325 1.14140 -3.10025 1.14900 -3.02954 -0.98801 -3.09471 -0.99006 1.05146 0.96572 -1.13909 3.10253 3.09704 0.99222 -1.04934 -1.14558 3.03279 0.99123 -0.00987 3.12815 -3.13580 0.00222 -3.12919 0.01054 -0.00266 3.13706 3.13771 -0.00088 -0.00041 -3.13900 3.14147 0.00134 0.00175 -3.13838 -0.00100 -3.14084 3.13794 -0.00190 3.14045 -0.00065 0.00176 -3.13934 -3.13957 0.00016 0.00055 3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.008131 0.002135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326244e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 15 12 31 17 17 32 33 6 7 11 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 14 15 29 16 17 16 30 1.9649 1.4147 0.9896 1.2722 1.3779 1.023 1.019 1.5578 1.5572 1.5306 1.1177 1.5465 1.1069 1.1086 1.547 1.1085 1.1068 1.5473 1.1103 1.1068 1.5471 1.1067 1.1103 1.1096 1.1068 1.4253 1.4157 1.424 1.4067 1.0941 1.4166 1.5192 1.4007 1.0942 -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|-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 12 17 17 32 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 12 2 2 11 11 11 15 12 12 16 1 1 13 14 14 15 3 3 4 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 32 33 33 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 17 17 13 16 16 15 30 30 4 14 14 110.6593 120.6048 117.4569 121.9383 110.6061 111.7284 105.6946 112.3884 105.349 110.6785 111.5913 109.7794 108.6866 110.6894 109.3592 106.5862 111.5061 108.9851 109.7131 109.2097 110.6981 106.5895 111.4833 109.4038 109.6822 109.2259 110.319 106.5994 111.4546 109.6761 109.3748 110.349 109.2256 106.6359 111.2165 109.2141 110.1491 109.1983 110.1689 106.7819 122.8475 119.1495 117.9977 120.6136 117.5955 121.7906 120.3885 119.6807 119.9307 118.504 126.5591 114.9367 119.0884 119.588 121.3236 119.9954 116.9559 123.0487 121.9666 120.6104 117.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D92 D93 31 31 32 32 33 33 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 7 7 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 13 13 5 5 12 12 2 2 11 11 11 11 29 29 12 12 17 17 12 12 16 16 1 1 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 11 14 3 14 3 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 13 12 13 12 13 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 2 14 2 14 15 29 15 29 16 17 16 17 1 16 1 16 15 30 15 30 3 4 3 4 14 30 14 -0.3791 179.8145 -179.9522 0.0159 0.0021 179.9703 -54.8537 -177.9538 65.8231 179.1395 56.0394 -60.1837 58.6865 -64.4137 179.3633 54.9478 -65.6863 177.954 -179.4159 59.95 -56.4097 -58.8115 -179.4456 64.1947 -114.1802 64.9668 120.7966 -60.0564 3.3147 -177.5383 55.2927 -65.6258 177.7799 177.8732 56.9546 -59.6396 -64.9901 174.0913 57.4971 -55.5318 -178.0334 65.3485 64.9707 -57.531 -174.1491 -177.9737 59.5246 -57.0935 -55.194 65.3934 -177.6336 65.8285 -173.5841 -56.6111 -177.3146 -56.7272 60.2459 55.3205 -65.2763 177.7486 177.4345 56.8378 -60.1373 -65.647 173.7563 56.7811 -0.5075 179.2906 -179.6638 0.1343 -179.337 0.5583 -0.1486 179.7468 179.769 -0.0746 -0.035 -179.8786 179.9888 0.0663 0.0936 -179.8288 -0.0521 -179.9657 179.8094 -0.1042 179.9822 0.0136 0.1338 -179.8348 -179.8849 0.0232 0.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.0485999999998 AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041678 0.000000 5.420144 4.076057 0.000000 6.536752 2.694152 2.259182 0.000000 5.391447 2.885626 6.170134 5.387516 0.000000 5.722112 3.969857 7.003575 6.475652 1.541975 0.000000 5.734677 3.958138 7.151266 6.283802 1.541970 2.540867 0.000000 7.144430 4.947772 8.378583 7.600151 2.530734 1.534217 2.966688 0.000000 7.154486 4.938513 8.502356 7.437704 2.530813 2.966726 1.534259 2.537506 0.000000 7.420262 5.632988 9.124759 8.254106 2.960267 2.534906 2.534952 1.535164 1.535178 0.000000 4.170406 2.427919 4.835919 4.420296 1.511893 2.518425 2.518317 3.874038 3.874038 4.367766 0.000000 4.668740 1.373538 3.654978 3.016644 2.539258 3.601060 3.595773 4.875627 4.871826 5.498114 1.417081 0.000000 2.860516 3.678820 5.033258 5.174573 2.538401 3.112904 3.119146 4.543842 4.548145 4.900174 1.394702 2.412480 0.000000 4.179082 2.366317 2.383392 2.478017 3.845787 4.787470 4.787230 6.166716 6.166619 6.794066 2.471097 1.404514 2.826031 0.000000 1.904495 4.137229 4.189098 4.871107 3.820478 4.408107 4.417487 5.889324 5.896373 6.301583 2.421163 2.764254 1.401431 2.423004 0.000000 2.858679 3.648326 2.806647 3.692815 4.337441 5.102816 5.112684 6.585591 6.593291 7.125080 2.825804 2.412243 2.437474 1.407220 1.392125 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AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.175853 0.000000 5.400589 4.252814 0.000000 6.644355 2.667445 2.318048 0.000000 5.447613 2.976777 6.319955 5.451936 0.000000 5.799095 4.020533 7.192850 6.412857 1.557831 0.000000 5.762677 4.107748 7.262268 6.507045 1.557171 2.561074 0.000000 7.209434 5.039400 8.608632 7.598267 2.567447 1.546548 2.989084 0.000000 7.181437 5.107096 8.665673 7.676036 2.565957 2.988253 1.546978 2.553487 0.000000 7.446013 5.772850 9.312740 8.378164 3.002223 2.557081 2.556857 1.547289 1.547116 0.000000 4.255318 2.467092 4.916324 4.426870 1.530632 2.556396 2.565784 3.928616 3.934150 4.431091 0.000000 4.761578 1.414678 3.755475 3.003104 2.596358 3.639331 3.696481 4.948120 4.989034 5.597274 1.425328 0.000000 2.920119 3.739822 5.060742 5.201375 2.541228 3.151403 3.120755 4.584217 4.563695 4.925384 1.415662 2.435180 0.000000 4.254216 2.428083 2.427896 2.476887 3.907163 4.831262 4.886311 6.243753 6.285511 6.890830 2.489584 1.424038 2.840376 0.000000 1.964872 4.210993 4.171322 4.910752 3.841432 4.447256 4.438165 5.934000 5.927648 6.331105 2.449029 2.796732 1.406720 2.439860 0.000000 2.922452 3.719594 2.770764 3.722483 4.381280 5.146969 5.173621 6.648831 6.669295 7.188242 2.851159 2.441330 2.447386 1.416616 1.400742 0.000000 5.379500 2.984459 1.272179 1.377949 5.225460 6.153522 6.228959 7.505058 7.565721 8.226062 3.924159 2.629286 4.354906 1.519205 3.783527 2.475789 0.000000 6.386834 2.507220 6.421219 5.159732 1.117740 2.149007 2.143722 2.742056 2.735639 3.294700 2.190995 2.703475 3.470337 4.124810 4.638648 4.907733 5.222390 0.000000 5.967900 3.806121 6.844102 6.015872 2.195212 1.106853 3.520801 2.196930 3.994945 3.520825 2.774377 3.528549 3.447498 4.626668 4.539861 5.040344 5.816957 2.503755 0.000000 5.143814 4.740325 7.383936 6.939451 2.182295 1.108580 2.833764 2.181151 3.397594 2.836804 2.790767 4.056495 2.847478 5.048448 4.110251 5.054048 6.470811 3.070586 1.776122 0.000000 5.106340 4.821466 7.459602 7.034655 2.185547 2.836855 1.108491 3.397648 2.179526 2.834096 2.805325 4.114973 2.818416 5.108705 4.105983 5.088081 6.550605 3.069250 3.842797 2.659098 0.000000 5.907188 3.960599 6.967011 6.184812 2.193743 3.520357 1.106808 3.996003 2.197387 3.520716 2.788300 3.627398 3.399146 4.723249 4.524129 5.085896 5.951255 2.495276 4.361218 3.838703 1.776052 0.000000 7.941205 4.789796 8.670481 7.385114 2.852436 2.183024 3.408642 1.110321 2.838255 2.181366 4.250152 5.014164 5.170600 6.380191 6.480200 7.002681 7.494874 2.566536 2.511200 3.095371 4.085297 4.239745 0.000000 7.636823 5.897229 9.293737 8.364339 3.523362 2.184000 3.991709 1.106805 3.515063 2.192823 4.733586 5.757399 5.227435 6.976112 6.521152 7.292766 8.234814 3.758298 2.530860 2.497611 4.221061 5.041520 1.777632 0.000000 7.593418 5.995773 9.384408 8.484781 3.522065 3.992016 2.184224 3.515291 1.106704 2.192978 4.742263 5.817848 5.198060 7.040509 6.512667 7.325670 8.329493 3.750184 5.041413 4.222936 2.495724 2.530481 3.847602 4.359359 0.000000 7.912389 4.861017 8.726655 7.465656 2.848022 3.404351 2.183019 2.836670 1.110313 2.181204 4.252523 5.053234 5.149000 6.419857 6.471488 7.020125 7.555295 2.556019 4.234659 4.082310 3.094006 2.512129 2.670228 3.846822 1.777966 0.000000 7.019405 6.358138 9.545112 8.863176 3.415410 2.838624 2.836997 2.180655 2.180298 1.109568 4.636527 5.947670 4.806262 7.122979 6.175110 7.202518 8.546160 3.995910 3.848310 2.668122 2.663579 3.846549 3.093494 2.501409 2.502117 3.093329 0.000000 8.538557 6.612977 10.322092 9.260392 4.005661 3.516136 3.516291 2.190618 2.190718 1.106763 5.481675 6.579990 6.029754 7.911990 7.435911 8.270000 9.201985 4.108473 4.362285 3.845574 3.842476 4.362748 2.498580 2.536889 2.536735 2.499798 1.779102 0.000000 3.007806 4.635628 6.120931 6.280944 2.730473 3.025491 2.948956 4.304137 4.251954 4.444984 2.176057 3.432039 1.094146 3.934424 2.170702 3.433235 5.447984 3.814341 3.549371 2.402541 2.307407 3.437630 5.080780 4.851244 4.773731 5.032466 4.107561 5.543182 0.000000 3.071362 4.573001 2.338322 3.956849 5.475088 6.205964 6.236055 7.720933 7.745010 8.269906 3.944729 3.417259 3.454782 2.146915 2.197937 1.094163 2.584626 5.975972 6.042962 6.067099 6.104825 6.094813 8.074598 8.330621 8.369796 8.095818 8.249356 9.355727 4.357695 0.000000 6.608230 0.989591 5.232145 3.613603 2.459745 3.483176 3.565612 4.280607 4.345448 4.992988 2.507763 1.992094 3.910985 3.265043 4.669551 4.430687 3.967549 1.705422 3.373569 4.350308 4.422473 3.516268 3.922483 5.186105 5.277090 3.993153 5.685091 5.759678 4.636171 5.372515 0.000000 6.891124 1.872234 3.233829 1.023050 4.817217 5.794807 5.893893 6.858280 6.940022 7.644159 4.024380 2.636348 5.030488 2.640275 5.023620 4.034286 2.093031 4.369197 5.419436 6.445421 6.542404 5.597531 6.550490 7.655869 7.780506 6.636834 8.218157 8.469465 6.061123 4.505684 2.732060 0.000000 7.436665 3.607431 2.527387 1.019009 6.455828 7.398951 7.498770 8.558107 8.642557 9.359984 5.445073 4.021860 6.184289 3.400641 5.797191 4.528251 2.057175 6.114063 6.957384 7.938780 8.040122 7.136172 8.293887 9.310168 9.442417 8.381921 9.868713 10.219526 7.270299 4.574899 4.510399 1.785492 0.000000 0.3720095 0.2326260 0.1521456 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8911 NPrTT= 44643 LenC2= 8148 LenP2D= 26866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.13D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -722.290818522628 -722.266289598010 0.024528924618 -722.511591069843 -0.245301471833 -722.502604344999 0.008986724843 -722.634926181223 -0.132321836224 -722.655764453471 -0.020838272248 -722.656616974703 -0.000852521232 -722.656759474350 -0.000142499647 -722.656796685528 -0.000037211178 -722.656797888534 -0.000001203006 -722.656798092615 -0.000000204081 -722.656798116816 -0.000000024201 -722.656798119408 -0.000000002593 -722.656798119633 -0.000000000225 -722.656798119660 -0.000000000026 -722.656798119673 -0.000000000014 -722.656798120 16 7.108645941228e+02 -4.017640977380e+03 1.414589701478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768980. IVT= 144679 IEndB= 144679 NGot= 939524096 MDV= 724999847 LenX= 724999847 LenY= 724958197 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.55621638e+00 1.41017312e+00 5.01847155e-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 35 8 8 7 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 -0.002362080 -0.022114637 -0.002240361 0.016097791 0.033302298 0.004185520 -0.056379762 -0.030682359 -0.024741728 0.006969908 -0.000016081 -0.000517287 -0.005461563 -0.002506775 -0.000359442 0.000308374 0.004424709 -0.006014784 0.000639309 0.003162979 0.006440182 0.005283609 -0.000642818 -0.007494586 0.005625944 -0.002141349 0.007151439 0.007562447 0.001539265 0.000013080 -0.002801203 0.009821926 0.000711316 0.001447001 -0.010622809 0.000459929 0.004551120 -0.008186735 -0.000727318 -0.001195307 -0.004811939 -0.000409047 0.003025023 0.006720418 0.000282501 -0.011325444 -0.003706307 -0.000483446 0.036093121 0.034965015 0.024910286 0.009102425 -0.007659385 -0.000919953 -0.001127922 0.000467078 -0.000199978 -0.000057006 -0.000881582 0.002230244 -0.000181125 -0.000459439 -0.002290014 -0.001192067 0.000383772 0.000476283 -0.001062611 0.001924003 0.001293430 0.000194249 -0.000037290 -0.000563011 0.000211845 -0.000166197 0.000550240 -0.001120600 0.002136647 -0.000854085 -0.001114334 -0.001606030 -0.000109778 0.000768512 0.000503144 0.000016799 -0.000126676 -0.000947398 -0.000193741 0.003061745 0.003004160 -0.000039415 -0.016383564 -0.004289729 -0.000037322 0.012565633 -0.000415090 0.000568270 -0.011616792 -0.000461466 -0.001094221 0.056379762 0.010774827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.669371511993 -722.669478772612 -0.000107260619 -722.669478536657 0.000000235955 -722.669478970854 -0.000000434197 -722.669479088490 -0.000000117636 -722.669479103608 -0.000000015118 -722.669479104604 -0.000000000995 -722.669479104641 -0.000000000038 -722.669479104661 -0.000000000020 -722.669479105 9 7.102031612751e+02 -3.990689359306e+03 1.401501389374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768980. IVT= 144679 IEndB= 144679 NGot= 939524096 MDV= 724999847 LenX= 724999847 LenY= 724958197 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= 20706 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 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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21401 0.78757 1.36993 0.93731 1.35209 0.53739 0.18774 0.55319 0.03074 0.01028 0.02165 1.13225 0.85953 0.93941 0.90251 1.11391 1.04173 1.31401 0.33806 0.30265 0.53338 1.13251 0.85921 0.97113 0.86066 1.09325 1.23872 1.04632 0.27215 0.41730 0.39374 1.15914 0.83124 0.82701 0.74029 1.01787 0.96522 1.15850 0.22743 0.18386 0.52971 1.17432 0.81400 0.71700 0.66040 0.85914 0.88028 0.87697 0.01352 0.13026 0.05459 1.17431 0.81419 0.72343 0.63817 0.87273 0.91304 0.86646 0.08723 0.20755 0.13071 1.17431 0.81420 0.72311 0.64046 0.86717 0.89976 0.88609 0.07647 0.18127 0.16852 1.17430 0.81424 0.72248 0.62843 0.86089 0.89590 0.89776 0.07620 0.17764 0.15440 1.17430 0.81424 0.72240 0.62868 0.86472 0.90423 0.88558 0.08754 0.19254 0.12854 1.17430 0.81429 0.72316 0.62373 0.89415 0.90772 0.85196 0.14840 0.18956 0.05771 1.17433 0.81390 0.74579 0.40772 0.89540 0.90434 0.80282 -0.22278 -0.23474 0.23068 1.17443 0.81374 0.76199 0.42540 0.96276 0.74298 0.82378 0.07449 0.05277 0.20233 1.17435 0.81393 0.75233 0.53657 0.93181 0.91883 0.77423 0.15665 0.04718 0.21967 1.17432 0.81389 0.75053 0.46881 0.88862 0.91435 0.81302 -0.11700 -0.09836 0.24624 1.17447 0.81394 0.73773 0.73044 0.94891 0.75998 0.83203 0.03943 -0.03403 0.27257 1.17437 0.81391 0.75396 0.58877 0.96445 0.90568 0.74691 0.11961 0.05126 0.19095 1.17454 0.81400 0.78875 0.23935 0.88863 0.85393 0.73970 0.10750 0.09192 0.16978 0.52001 0.35349 0.51439 0.26313 0.51363 0.27779 0.51395 0.28037 0.51420 0.26260 0.51348 0.29475 0.51415 0.27486 0.51421 0.27499 0.51348 0.29456 0.51301 0.29175 0.51482 0.27858 0.51333 0.23170 0.50222 0.19282 0.47625 0.16573 0.47492 0.14443 0.48978 0.18285 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 Br O O N 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 -0.001902 -0.477452 -0.284993 -0.640266 -0.180468 -0.427827 -0.431350 -0.402251 -0.402762 -0.384977 0.482551 -0.034666 -0.325546 0.145589 -0.275486 -0.309879 0.131901 0.126498 0.222487 0.208577 0.205686 0.223204 0.191765 0.210991 0.210799 0.191957 0.195248 0.206604 0.254966 0.304965 0.358018 0.380649 0.327370 0.00000 2.62281986e+00 1.63530453e+00 1.45481706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6665 4.1565 0.3698 7.8649 -124.8132 -105.8777 -112.5740 -8.0827 0.1090 1.6198 -10.3916 8.5440 1.8476 -8.0827 0.1090 1.6198 143.2990 182.7701 -25.6382 -8.3451 79.6957 -8.3574 13.2142 49.3760 -2.5263 -4.3604 -5553.1447 -2352.3684 -462.0503 -393.6186 40.3273 -327.7902 -63.8417 35.3771 -100.5079 -1115.1532 -918.8202 -503.3563 -7.3666 -4.1980 -82.8653 0 -722.6694791 7.497E-9 2.61E-5 -7.7258973,6.3522366,1.3736607,-6.009271,0.0810237,1.2042795 C01 [X(C13H16Br1N1O2)] 2.6228199 1.6353045 0.1454817 @ -0.000009349 0.000001864 -0.000006337 -0.000057712 0.000071225 0.000068177 0.000020149 0.000030395 0.000007040 -0.000018633 0.000010450 0.000006112 -0.000004129 -0.000012935 0.000008183 -0.000002075 -0.000007934 -0.000000208 -0.000005689 -0.000003562 -0.000023686 -0.000009424 -0.000000422 0.000001096 -0.000005068 -0.000003914 -0.000017549 -0.000011730 0.000000162 -0.000000228 0.000054711 0.000060143 0.000022005 0.000014938 -0.000141902 -0.000038069 -0.000035284 -0.000041120 -0.000010320 -0.000064470 0.000048457 0.000001021 0.000024264 0.000034781 0.000000880 -0.000003467 -0.000018004 0.000007036 0.000062029 -0.000024189 -0.000001054 -0.000003490 0.000004755 0.000015422 -0.000004687 -0.000000654 0.000000596 -0.000008440 0.000006144 -0.000005950 0.000004878 -0.000000077 0.000001080 0.000003145 -0.000007707 -0.000006240 0.000006118 -0.000005597 -0.000003334 0.000001066 0.000007268 -0.000003845 0.000005763 -0.000002844 -0.000004045 0.000007947 -0.000012747 0.000000691 0.000002088 0.000002506 -0.000007528 0.000002798 -0.000008666 -0.000006416 -0.000008682 0.000005099 -0.000003339 0.000001941 -0.000000729 -0.000001094 0.000044594 0.000011778 -0.000029254 -0.000025403 -0.000000330 0.000016012 0.000021304 -0.000001692 0.000013145 282.0485999999998 AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222105 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.0485999999998 0 1 AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9765.inp" -scrdir="/scratch/" chk=000222105-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 000222105 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000219 0.000060 0.085466 0.029777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.485221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.3153430511 203 467 203 62 62 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 33 33 33 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 0 282.0485999999998 AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.175853 0.000000 5.400589 4.252814 0.000000 6.644356 2.667444 2.318048 0.000000 5.447613 2.976777 6.319954 5.451936 0.000000 5.799095 4.020534 7.192850 6.412857 1.557832 0.000000 5.762677 4.107748 7.262268 6.507046 1.557170 2.561074 0.000000 7.209434 5.039400 8.608631 7.598267 2.567447 1.546548 2.989084 0.000000 7.181437 5.107097 8.665673 7.676037 2.565957 2.988253 1.546979 2.553487 0.000000 7.446013 5.772851 9.312740 8.378164 3.002224 2.557081 2.556856 1.547289 1.547115 0.000000 4.255318 2.467092 4.916323 4.426870 1.530632 2.556396 2.565784 3.928616 3.934150 4.431092 0.000000 4.761579 1.414678 3.755475 3.003105 2.596357 3.639330 3.696481 4.948119 4.989034 5.597274 1.425328 0.000000 2.920120 3.739822 5.060742 5.201376 2.541227 3.151403 3.120754 4.584216 4.563694 4.925383 1.415662 2.435180 0.000000 4.254216 2.428083 2.427895 2.476887 3.907162 4.831263 4.886312 6.243753 6.285511 6.890830 2.489584 1.424039 2.840376 0.000000 1.964872 4.210993 4.171322 4.910753 3.841432 4.447256 4.438164 5.933999 5.927648 6.331105 2.449029 2.796733 1.406720 2.439861 0.000000 2.922453 3.719594 2.770764 3.722482 4.381279 5.146968 5.173620 6.648830 6.669295 7.188241 2.851158 2.441330 2.447386 1.416616 1.400742 0.000000 5.379500 2.984459 1.272180 1.377948 5.225459 6.153522 6.228959 7.505057 7.565721 8.226063 3.924159 2.629286 4.354907 1.519205 3.783528 2.475789 0.000000 6.386834 2.507221 6.421218 5.159732 1.117740 2.149007 2.143723 2.742056 2.735640 3.294700 2.190995 2.703474 3.470337 4.124810 4.638648 4.907732 5.222389 0.000000 5.967900 3.806122 6.844102 6.015872 2.195213 1.106853 3.520801 2.196930 3.994945 3.520826 2.774378 3.528548 3.447498 4.626668 4.539861 5.040343 5.816957 2.503755 0.000000 5.143814 4.740325 7.383935 6.939451 2.182294 1.108579 2.833763 2.181150 3.397593 2.836804 2.790767 4.056494 2.847477 5.048448 4.110251 5.054047 6.470810 3.070585 1.776121 0.000000 5.106340 4.821466 7.459601 7.034655 2.185546 2.836855 1.108490 3.397648 2.179526 2.834096 2.805325 4.114972 2.818415 5.108705 4.105982 5.088081 6.550605 3.069250 3.842797 2.659097 0.000000 5.907188 3.960599 6.967011 6.184812 2.193742 3.520357 1.106809 3.996003 2.197387 3.520716 2.788300 3.627398 3.399146 4.723249 4.524129 5.085896 5.951255 2.495276 4.361219 3.838702 1.776051 0.000000 7.941206 4.789797 8.670481 7.385114 2.852437 2.183025 3.408642 1.110322 2.838255 2.181367 4.250152 5.014163 5.170600 6.380191 6.480200 7.002681 7.494874 2.566536 2.511201 3.095371 4.085297 4.239745 0.000000 7.636823 5.897230 9.293737 8.364339 3.523362 2.184000 3.991709 1.106805 3.515063 2.192824 4.733587 5.757398 5.227435 6.976112 6.521151 7.292765 8.234814 3.758298 2.530861 2.497611 4.221061 5.041520 1.777633 0.000000 7.593418 5.995773 9.384407 8.484780 3.522065 3.992016 2.184224 3.515290 1.106703 2.192977 4.742262 5.817847 5.198058 7.040508 6.512666 7.325669 8.329492 3.750183 5.041413 4.222935 2.495724 2.530480 3.847601 4.359358 0.000000 7.912389 4.861017 8.726655 7.465656 2.848022 3.404351 2.183019 2.836670 1.110312 2.181204 4.252523 5.053234 5.148999 6.419857 6.471488 7.020124 7.555294 2.556019 4.234660 4.082309 3.094005 2.512129 2.670228 3.846823 1.777965 0.000000 7.019405 6.358138 9.545111 8.863176 3.415410 2.838623 2.836996 2.180655 2.180297 1.109568 4.636526 5.947669 4.806261 7.122979 6.175109 7.202517 8.546159 3.995910 3.848310 2.668122 2.663579 3.846548 3.093494 2.501409 2.502116 3.093329 0.000000 8.538558 6.612977 10.322092 9.260392 4.005661 3.516136 3.516291 2.190618 2.190718 1.106763 5.481676 6.579989 6.029754 7.911991 7.435911 8.269999 9.201985 4.108473 4.362285 3.845575 3.842476 4.362748 2.498579 2.536890 2.536735 2.499798 1.779102 0.000000 3.007806 4.635629 6.120931 6.280944 2.730473 3.025492 2.948956 4.304137 4.251955 4.444984 2.176057 3.432039 1.094146 3.934425 2.170701 3.433235 5.447984 3.814341 3.549372 2.402541 2.307407 3.437630 5.080781 4.851245 4.773731 5.032466 4.107561 5.543182 0.000000 3.071361 4.573001 2.338321 3.956849 5.475088 6.205964 6.236055 7.720933 7.745010 8.269906 3.944729 3.417260 3.454782 2.146915 2.197937 1.094164 2.584627 5.975972 6.042962 6.067099 6.104825 6.094813 8.074598 8.330621 8.369796 8.095818 8.249355 9.355727 4.357694 0.000000 6.608230 0.989591 5.232145 3.613603 2.459745 3.483177 3.565612 4.280608 4.345448 4.992989 2.507763 1.992094 3.910985 3.265043 4.669551 4.430687 3.967549 1.705422 3.373569 4.350308 4.422472 3.516269 3.922484 5.186105 5.277089 3.993153 5.685091 5.759678 4.636172 5.372515 0.000000 6.891124 1.872234 3.233829 1.023050 4.817217 5.794808 5.893893 6.858280 6.940022 7.644159 4.024380 2.636348 5.030488 2.640275 5.023621 4.034286 2.093031 4.369197 5.419436 6.445420 6.542403 5.597531 6.550490 7.655869 7.780505 6.636834 8.218157 8.469465 6.061124 4.505684 2.732059 0.000000 7.436666 3.607431 2.527387 1.019009 6.455828 7.398951 7.498771 8.558107 8.642558 9.359985 5.445073 4.021860 6.184290 3.400641 5.797192 4.528251 2.057175 6.114063 6.957385 7.938779 8.040122 7.136172 8.293887 9.310169 9.442417 8.381922 9.868713 10.219527 7.270300 4.574900 4.510399 1.785493 0.000000 C13H16BrNO2 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 0 282.0485999999998 AuxInfo=1/0/N:10,8,9,6,7,13,16,5,15,11,14,12,17,1,4,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:33BrOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s2s11;s11;s12;s1s13;s14s15;s3s4s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3720094 0.2326260 0.1521456 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= 8911 NPrTT= 44643 LenC2= 8148 LenP2D= 26866. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.13D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -722.313267390360 -722.032763310801 0.280504079558 -722.410186045896 -0.377422735095 -722.537334779100 -0.127148733204 -722.628205724751 -0.090870945651 -722.663638925332 -0.035433200581 -722.668300528008 -0.004661602676 -722.669432008232 -0.001131480223 -722.669497224762 -0.000065216530 -722.669502031373 -0.000004806611 -722.669502334430 -0.000000303057 -722.669502393822 -0.000000059392 -722.669502398027 -0.000000004205 -722.669502400040 -0.000000002013 -722.669502400117 -0.000000000077 -722.669502400139 -0.000000000022 -722.669502400 16 7.102031388290e+02 -3.990689340409e+03 1.401501356128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769316. IVT= 145015 IEndB= 145015 NGot= 939524096 MDV= 724999511 LenX= 724999511 LenY= 724957861 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523559 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218634223. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 8.74D-15 1.00D-09 XBig12= 3.65D+02 1.09D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.74D-15 1.00D-09 XBig12= 1.79D+02 3.09D+00. 99 vectors produced by pass 2 Test12= 8.74D-15 1.00D-09 XBig12= 5.39D-01 1.72D-01. 99 vectors produced by pass 3 Test12= 8.74D-15 1.00D-09 XBig12= 5.37D-04 2.81D-03. 70 vectors produced by pass 4 Test12= 8.74D-15 1.00D-09 XBig12= 9.90D-08 4.17D-05. 8 vectors produced by pass 5 Test12= 8.74D-15 1.00D-09 XBig12= 3.52D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.00D-09 XBig12= 1.47D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.482 -2.467 200.887 0.618 -0.021 98.786 362.867 -29.007 383.523 2.213 -1.083 151.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2353.800S Fri Dec 1 04:17:40 2017 -18.82141 -18.72441 -14.00910 -10.00329 -9.99252 -9.96360 -9.93876 -9.93845 -9.93423 -9.92959 -9.92079 -9.91082 -9.91078 -9.90606 -9.90604 -9.90332 -0.99802 -0.93730 -0.81846 -0.81069 -0.77641 -0.75047 -0.72111 -0.68471 -0.68347 -0.66741 -0.60116 -0.58658 -0.56288 -0.55037 -0.53285 -0.51442 -0.50843 -0.48275 -0.46539 -0.44088 -0.42326 -0.41829 -0.40711 -0.40449 -0.39766 -0.39180 -0.36859 -0.36140 -0.35954 -0.35177 -0.34833 -0.34343 -0.33467 -0.32760 -0.31704 -0.31521 -0.31502 -0.29100 -0.28094 -0.27971 -0.26127 -0.25348 -0.23786 -0.21906 -0.20946 -0.20055 -0.07789 -0.04612 -0.04607 -0.00065 0.00881 0.04325 0.05370 0.05664 0.07486 0.08274 0.08433 0.09037 0.09749 0.10037 0.10126 0.11461 0.11618 0.13276 0.14246 0.14747 0.16164 0.16649 0.16766 0.17728 0.17938 0.18879 0.19289 0.19613 0.19865 0.20115 0.20531 0.21003 0.21378 0.21845 0.22507 0.24288 0.26047 0.27165 0.27292 0.28137 0.28527 0.28988 0.30100 0.30710 0.30868 0.32688 0.32738 0.34258 0.35030 0.35666 0.36150 0.36798 0.37691 0.38080 0.39014 0.39551 0.39771 0.40744 0.41361 0.42425 0.43727 0.43882 0.44565 0.45364 0.45641 0.46656 0.47162 0.47433 0.49292 0.49727 0.50690 0.51550 0.52624 0.54861 0.55244 0.57460 0.58421 0.60676 0.61930 0.64301 0.67025 0.69740 0.70058 0.72105 0.73545 0.75524 0.76114 0.79124 0.79810 0.81862 0.85125 0.89270 0.89473 0.90622 0.92379 0.94427 0.94753 0.95925 0.98780 0.99265 1.01657 1.03126 1.04575 1.06671 1.09266 1.09738 1.10224 1.13538 1.14603 1.15809 1.17237 1.18527 1.19502 1.20799 1.22364 1.24584 1.30995 1.35849 1.36841 1.40366 1.42027 1.46890 1.69044 1.71970 7.74715 22.29119 22.48973 22.49989 22.55496 22.58169 22.59501 22.63230 22.65646 22.66584 22.67691 22.68494 22.70173 22.78405 31.47560 41.49384 41.56876 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 Br O O N 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 -0.001921 -0.477500 -0.284985 -0.640276 -0.180747 -0.427758 -0.431243 -0.402243 -0.402637 -0.385138 0.482701 -0.034524 -0.325658 0.145557 -0.275553 -0.309765 0.131875 0.126544 0.222502 0.208576 0.205668 0.223192 0.191764 0.210989 0.210794 0.191943 0.195284 0.206634 0.254984 0.304900 0.358023 0.380650 0.327365 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 Br O O N C C C C C C C C C C C C C -0.001921 -0.119477 -0.284985 0.067739 -0.054203 0.003320 -0.002382 0.000511 0.000100 0.016780 0.482701 -0.034524 -0.070674 0.145557 -0.275553 -0.004865 0.131875 0.00000 -3.01853536e+00 6.81604098e-01 -1.89425870e-02 2.13482065e+02 -2.46674447e+00 2.00886861e+02 6.18055843e-01 -2.09352143e-02 9.87860850e+01 -17.5106 -5.1685 -0.0006 -0.0005 0.0007 10.0259 11.4970 54.3563 66.8988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6327 54.3228 66.8682 69.1345 98.5879 128.5303 147.5919 172.7126 224.0475 227.9523 263.1956 272.5076 306.4477 355.9565 363.5043 380.2144 381.3952 388.1748 429.1716 448.8274 482.6839 496.6108 566.7998 580.5215 586.9414 612.3610 618.5642 692.2814 715.4707 726.7537 773.8161 781.9279 783.3119 828.1138 839.4156 874.2178 878.5662 894.3767 918.9226 919.7159 954.6579 998.1955 1048.8184 1049.3998 1070.1603 1085.6657 1096.9199 1110.4871 1131.2316 1142.5195 1167.8405 1183.0643 1234.8484 1240.0136 1250.5158 1251.8989 1273.3168 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