Gaussian 09 GINC-KIMIK2023 CBGUSER 000189228 EM64L-G09RevD.01 24-Oct-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 340.10939999999977 0 1 AuxInfo=1/0/N:22,17,18,11,12,21,16,19,13,15,8,14,7,9,20,10,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s6;s8;s2s9;s7;s7;s3;s3s4;s9;s10;s11;s12;s4s13;s1s15;s16s20;s17s18;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24431.inp" -scrdir="/scratch/" chk=000189228.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 000189228 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 20 6 10 5 13 14 14 19 6 7 23 8 11 12 9 24 10 15 16 17 25 18 26 19 27 28 20 29 21 30 22 31 22 32 33 21 34 35 1.9107 1.421 1.3994 1.4792 1.4063 1.4144 1.3478 1.3988 1.4993 1.5212 1.1356 1.3638 1.404 1.4001 1.4494 1.0756 1.4256 1.3996 1.395 1.3966 1.0898 1.3987 1.0906 1.394 1.0728 1.078 1.3925 1.0902 1.3929 1.087 1.3993 1.0896 1.3976 1.0897 1.076 1.4113 1.0927 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 13 14 3 3 3 6 6 7 2 2 5 5 5 11 6 6 9 8 8 10 2 2 9 7 7 17 7 7 18 3 3 19 3 3 4 9 9 20 10 10 21 11 11 22 12 12 22 4 4 13 1 1 15 16 16 20 17 17 18 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 13 14 14 19 6 7 23 7 23 23 5 8 8 11 12 12 9 24 24 10 15 15 9 16 16 17 25 25 18 26 26 19 27 27 4 28 28 20 29 29 21 30 30 22 31 31 22 32 32 13 33 33 15 21 21 20 34 34 18 35 35 104.8444 126.4894 126.3247 107.1274 106.7779 109.4008 110.3484 108.0063 113.3834 107.2668 108.2476 111.7964 112.1775 136.0189 118.1359 121.9715 119.8923 106.7069 127.9861 125.2994 105.9983 135.0667 118.935 110.2719 125.7526 123.9755 119.9601 120.3058 119.732 119.8821 120.6502 119.4668 105.9054 123.1408 130.9416 109.9849 123.6272 126.3878 117.2052 120.6766 122.1181 116.0793 121.6438 122.2768 120.1396 119.8531 120.0073 120.251 119.7177 120.0313 110.1995 120.9881 128.8123 118.6939 118.1547 123.1513 120.6533 119.5283 119.8184 119.8735 120.024 120.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 13 13 13 14 14 14 5 5 14 14 5 5 13 13 19 19 14 14 3 3 7 7 23 23 3 3 6 6 23 23 2 2 5 5 5 5 12 12 5 5 11 11 6 6 24 24 8 8 15 15 8 8 10 10 2 2 9 9 7 7 25 25 7 7 26 26 3 3 27 27 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 15 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 6 6 10 10 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 21 5 8 9 16 6 7 23 6 7 23 19 27 19 27 4 28 4 28 3 28 13 33 2 8 2 8 2 8 11 12 11 12 11 12 9 24 9 24 17 25 17 25 18 26 18 26 10 15 10 15 2 16 2 16 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 4 33 4 33 1 21 1 21 20 34 20 34 18 35 18 35 17 35 17 35 16 34 16 34 -179.5036 -0.3182 0.3001 -179.6878 88.1122 -37.2954 -155.4409 -88.7418 145.8506 27.7051 -178.0107 3.1355 -0.6626 -179.5163 178.0682 -1.9959 0.7144 -179.3497 -0.4591 179.6073 0.0303 179.9237 143.158 -35.7556 -93.2053 87.8811 26.2434 -152.6703 -77.7438 102.0595 159.1395 -21.0572 40.2536 -139.9431 0.209 -178.8203 179.1197 0.0904 -179.8825 0.6467 0.3099 -179.1608 179.7406 0.0949 -0.4595 179.8948 -0.0151 179.9824 179.0475 -0.955 -0.1843 179.8039 179.8178 -0.194 -179.8298 0.2525 0.1673 -179.7503 -179.8919 0.0625 0.1218 -179.9238 0.0093 -179.9348 179.4831 -0.461 0.2915 -179.6868 179.9414 -0.037 0.4033 -179.4794 179.1327 -0.75 179.8969 -0.0899 -0.1868 179.8264 -0.0341 179.9314 -179.9881 -0.0226 -0.1782 179.8539 179.7657 -0.2022 0.0277 179.9956 -179.994 -0.0262 -179.9648 0.0698 0.0221 -179.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 10991 LenP2D= 35443. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 5.76D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00313 0.00646 0.01164 0.01432 0.01501 0.01732 0.01778 0.01805 0.01884 0.01918 0.01989 0.02027 0.02050 0.02057 0.02077 0.02081 0.02088 0.02100 0.02107 0.02110 0.02114 0.02118 0.02121 0.02144 0.02158 0.02170 0.03646 0.04869 0.05182 0.05967 0.06310 0.06907 0.14695 0.15575 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16018 0.16025 0.16111 0.17994 0.18588 0.19312 0.21918 0.22000 0.22190 0.22510 0.22753 0.23283 0.23563 0.23982 0.24407 0.24588 0.24879 0.25000 0.25074 0.27972 0.30252 0.31016 0.33019 0.34491 0.34696 0.34755 0.34823 0.34853 0.34865 0.34901 0.35099 0.35264 0.36097 0.36300 0.36503 0.36696 0.37016 0.38290 0.38713 0.41158 0.41614 0.41929 0.42025 0.42428 0.42843 0.43850 0.44907 0.45373 0.45547 0.45722 0.45830 0.46010 0.46327 0.46938 0.48407 0.50265 0.53564 RFO step: Lambda=-5.29589662D-07. 1 2 3 0.00246907 0.00000239 0.00000000 0.00000131 0.00000085 0.00000085 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 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 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 3.71509 2.68955 2.66681 2.80455 2.65245 2.63915 2.54378 2.65891 2.85370 2.90389 2.09614 2.60691 2.67721 2.67368 2.74973 2.05578 2.69459 2.67882 2.64633 2.66635 2.07331 2.67061 2.07152 2.63858 2.05240 2.05620 2.65861 2.06534 2.67125 2.06532 2.67395 2.06996 2.67062 2.07019 2.05499 2.68554 2.06574 2.07032 1.84398 2.21900 2.19441 1.86731 1.83594 1.91429 1.94599 1.85059 1.99314 1.87603 1.87651 2.00620 1.94239 2.33439 2.07299 2.12683 2.08299 1.86630 2.19336 2.22347 1.85598 2.34909 2.07812 1.91612 2.20350 2.16356 2.10244 2.08918 2.09155 2.09904 2.09172 2.09238 1.84317 2.13187 2.30749 1.94821 2.14150 2.19347 2.04500 2.12217 2.11602 2.03561 2.12869 2.11889 2.09463 2.09293 2.09562 2.09768 2.09078 2.09473 1.93013 2.11331 2.23970 2.07165 2.06252 2.14902 2.09506 2.09493 2.09319 2.08959 2.09662 2.09697 -3.12721 -0.00438 0.00364 -3.14098 1.51838 -0.70690 -2.74415 -1.53784 2.52008 0.48282 -3.07627 0.09987 -0.00713 -3.11417 3.07773 -0.05941 0.00728 -3.12986 -0.00417 3.13281 -0.00054 3.13146 2.90682 -0.21057 -1.17771 1.98808 0.90236 -2.21503 -1.36347 1.74852 2.73775 -0.43344 0.65795 -2.51324 0.00336 -3.12732 3.12141 -0.00928 3.11122 -0.02466 -0.00153 -3.13741 -3.11105 0.04120 0.00078 -3.13016 -0.00100 -3.14155 3.12944 -0.01112 -0.00170 -3.14035 3.13904 0.00040 3.14132 0.00073 0.00087 -3.13972 -3.13934 0.00318 -0.00118 3.14134 0.00072 3.14056 3.13659 -0.00676 0.00078 -3.13743 3.13172 -0.00649 0.00486 -3.12626 3.10696 -0.02416 3.13988 -0.00135 -0.00271 3.13924 0.00070 -3.14125 3.14137 -0.00058 0.00085 3.13802 -3.13899 -0.00182 -0.00160 -3.13877 3.13661 -0.00056 -3.14067 0.00128 0.00056 -3.14067 0.00006 0.00000 -0.00001 0.00005 -0.00002 -0.00006 0.00004 0.00000 -0.00010 -0.00011 0.00002 0.00004 -0.00005 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00006 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00011 -0.00007 -0.00004 -0.00011 0.00002 0.00005 0.00000 -0.00011 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00011 0.00004 -0.00002 -0.00009 0.00010 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00003 0.00010 -0.00002 -0.00008 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 -0.00003 -0.00004 0.00007 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00005 0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00000 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0.00017 0.00018 0.00004 0.00031 0.00017 -0.00021 -0.00007 -0.00032 -0.00019 0.00003 -0.00004 -0.00009 -0.00016 3.71551 2.68963 2.66674 2.80470 2.65240 2.63887 2.54387 2.65901 2.85335 2.90349 2.09614 2.60704 2.67708 2.67375 2.74957 2.05578 2.69459 2.67887 2.64628 2.66637 2.07334 2.67045 2.07166 2.63862 2.05239 2.05618 2.65857 2.06526 2.67132 2.06532 2.67387 2.06996 2.67075 2.07020 2.05497 2.68548 2.06569 2.07032 1.84387 2.21956 2.19400 1.86718 1.83548 1.91434 1.94614 1.85096 1.99229 1.87652 1.87639 2.00604 1.94246 2.33452 2.07337 2.12631 2.08314 1.86621 2.19272 2.22418 1.85605 2.34890 2.07823 1.91618 2.20343 2.16357 2.10235 2.08929 2.09153 2.09896 2.09143 2.09275 1.84311 2.13173 2.30768 1.94863 2.14140 2.19314 2.04468 2.12250 2.11601 2.03564 2.12892 2.11863 2.09463 2.09290 2.09566 2.09766 2.09078 2.09474 1.93035 2.11322 2.23956 2.07146 2.06232 2.14941 2.09483 2.09499 2.09336 2.08963 2.09661 2.09693 -3.12885 -0.00396 0.00360 -3.14144 1.51894 -0.70538 -2.74279 -1.53752 2.52135 0.48394 -3.07571 0.10061 -0.00638 -3.11324 3.07759 -0.05935 0.00690 -3.13004 -0.00433 3.13245 0.00011 3.13158 2.90689 -0.21315 -1.17805 1.98510 0.90170 -2.21834 -1.36473 1.74778 2.73698 -0.43370 0.65716 -2.51352 0.00275 -3.12665 3.12336 -0.00604 3.11126 -0.02465 -0.00198 -3.13788 -3.11115 0.04126 0.00120 -3.12958 -0.00043 -3.14098 3.12868 -0.01187 -0.00203 -3.14026 3.13871 0.00048 3.14130 0.00066 0.00085 -3.13979 -3.13901 0.00356 -0.00134 3.14123 0.00087 3.14058 3.13677 -0.00671 0.00069 -3.13741 3.13146 -0.00664 0.00398 -3.12657 3.10586 -0.02468 3.13978 -0.00133 -0.00276 3.13932 0.00085 -3.14103 3.14148 -0.00041 0.00103 3.13806 -3.13868 -0.00165 -0.00181 -3.13884 3.13628 -0.00075 -3.14064 0.00125 0.00047 -3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000033 0.009646 0.002470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.471094e-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 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 20 6 10 5 13 14 14 19 6 7 23 8 11 12 9 24 10 15 16 17 25 18 26 19 27 28 20 29 21 30 22 31 22 32 33 21 34 35 1.9659 1.4233 1.4112 1.4841 1.4036 1.3966 1.3461 1.407 1.5101 1.5367 1.1092 1.3795 1.4167 1.4148 1.4551 1.0879 1.4259 1.4176 1.4004 1.411 1.0971 1.4132 1.0962 1.3963 1.0861 1.0881 1.4069 1.0929 1.4136 1.0929 1.415 1.0954 1.4132 1.0955 1.0875 1.4211 1.0931 1.0956 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 5 5 13 14 3 3 3 6 6 7 2 2 5 5 5 11 6 6 9 8 8 10 2 2 9 7 7 17 7 7 18 3 3 19 3 3 4 9 9 20 10 10 21 11 11 22 12 12 22 4 4 13 1 1 15 16 16 20 17 17 18 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 13 14 14 19 6 7 23 7 23 23 5 8 8 11 12 12 9 24 24 10 15 15 9 16 16 17 25 25 18 26 26 19 27 27 4 28 28 20 29 29 21 30 30 22 31 31 22 32 32 13 33 33 15 21 21 20 34 34 18 35 35 105.652 127.1396 125.7305 106.9887 105.1916 109.6808 111.497 106.0309 114.1984 107.4884 107.5159 114.9468 111.2909 133.7505 118.7736 121.8584 119.3465 106.9312 125.67 127.3955 106.3398 134.5929 119.0673 109.7855 126.2512 123.963 120.461 119.701 119.8372 120.2662 119.8467 119.8843 105.6057 122.147 132.2097 111.6241 122.6989 125.6765 117.17 121.5913 121.2387 116.6317 121.965 121.4033 120.0135 119.9161 120.0704 120.1882 119.7926 120.0189 110.5881 121.0837 128.3255 118.6967 118.1737 123.1296 120.0384 120.0306 119.931 119.7245 120.1274 120.1476 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 10 10 6 6 13 13 13 14 14 14 5 5 14 14 5 5 13 13 19 19 14 14 3 3 7 7 23 23 3 3 6 6 23 23 2 2 5 5 5 5 12 12 5 5 11 11 6 6 24 24 8 8 15 15 8 8 10 10 2 2 9 9 7 7 25 25 7 7 26 26 3 3 27 27 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 6 6 10 10 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 5 8 9 16 6 7 23 6 7 23 19 27 19 27 4 28 4 28 3 28 13 33 2 8 2 8 2 8 11 12 11 12 11 12 9 24 9 24 17 25 17 25 18 26 18 26 10 15 10 15 2 16 2 16 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 4 33 4 33 1 21 1 21 20 34 20 34 18 35 18 35 17 35 17 35 16 34 16 -179.1758 -0.2508 0.2086 -179.9651 86.9966 -40.5022 -157.2282 -88.1115 144.3897 27.6637 -176.2575 5.7219 -0.4084 -178.429 176.3411 -3.4041 0.4172 -179.328 -0.2391 179.4969 -0.0308 179.4193 166.5484 -12.0649 -67.478 113.9087 51.7014 -126.912 -78.1214 100.1826 156.8617 -24.8343 37.6979 -143.9982 0.1928 -179.1822 178.8434 -0.5316 178.2598 -1.4128 -0.0876 -179.7602 -178.2498 2.3603 0.0446 -179.3452 -0.0572 -179.9978 179.3037 -0.6369 -0.0977 -179.9289 179.8539 0.0227 179.9844 0.0419 0.0497 -179.8928 -179.8709 0.1825 -0.0679 179.9855 0.0411 179.9406 179.7133 -0.3872 0.0447 -179.7616 179.4343 -0.372 0.2782 -179.1215 178.0154 -1.3843 179.9018 -0.0774 -0.1555 179.8653 0.0402 -179.9803 179.9872 -0.0334 0.0487 179.7953 -179.8507 -0.1041 -0.0915 -179.838 179.7144 -0.0322 -179.9471 0.0735 0.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 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 0 340.10939999999977 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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 1.21279 0.79163 1.03251 1.36063 1.27988 0.24368 0.54583 0.45826 0.01409 0.02177 0.02197 1.13239 0.85922 0.95627 0.90384 1.01795 1.21859 1.18593 0.20145 0.41816 0.36040 1.15928 0.83098 0.83609 0.69284 1.08743 0.97797 1.00010 0.35673 0.09917 0.10146 1.15984 0.83033 0.89146 0.76062 0.87041 1.12015 0.90971 0.23768 0.29263 0.02097 1.17427 0.81391 0.72077 0.78053 0.87283 0.81339 0.94397 0.05920 0.01103 0.20289 1.17445 0.81380 0.77378 0.34379 0.87880 0.82570 0.82191 -0.20227 0.15132 0.00914 1.17434 0.81385 0.75431 0.38428 0.88250 0.85455 0.86953 -0.08831 -0.03740 -0.06302 1.17423 0.81403 0.73949 0.57338 0.89116 0.85598 0.92525 0.06332 0.23446 0.23351 1.17429 0.81394 0.75619 0.37390 0.92456 0.82771 0.88649 -0.12663 0.14647 -0.09719 1.17435 0.81384 0.77003 0.31904 0.79282 0.87641 0.89916 0.00880 0.14724 0.05995 1.17435 0.81400 0.75270 0.54410 0.88559 0.87221 0.87309 0.09980 0.14330 0.22904 1.17434 0.81397 0.75218 0.54772 0.91091 0.86293 0.86129 0.18952 0.09158 0.16321 1.17433 0.81427 0.76229 0.42246 0.83814 0.94936 0.82663 0.20412 0.06420 0.10482 1.17439 0.81435 0.77751 0.40993 0.86365 0.78392 0.93160 0.20237 0.11435 0.12715 1.17430 0.81398 0.74830 0.55497 0.89986 0.82308 0.92176 0.00660 0.20781 0.21187 1.17431 0.81410 0.75040 0.53666 0.90747 0.81974 0.92126 0.01710 0.22189 0.18514 1.17438 0.81410 0.75572 0.52266 0.90256 0.85872 0.86022 0.17279 0.07999 0.09613 1.17438 0.81409 0.75496 0.52338 0.88427 0.86595 0.87186 0.04220 0.13388 0.18447 1.17436 0.81427 0.76174 0.49883 0.84646 0.89133 0.87213 0.23646 0.13193 0.12396 1.17444 0.81399 0.74540 0.66750 0.81341 0.86025 0.88864 -0.01044 0.22572 0.07274 1.17436 0.81409 0.75401 0.51505 0.94010 0.81132 0.87576 0.09479 0.18144 -0.00500 1.17439 0.81412 0.75635 0.52952 0.88933 0.87342 0.85604 0.08599 0.17467 0.08169 0.49630 0.25680 0.51386 0.19090 0.51855 0.23678 0.51673 0.22764 0.51619 0.19427 0.51523 0.21956 0.51305 0.21619 0.51307 0.22082 0.51830 0.24599 0.51835 0.24638 0.51848 0.22257 0.51245 0.23424 0.51824 0.24434 -1.1450 4.1947 0.0638 4.3486 -141.2919 -151.9836 -124.9578 -12.0397 -5.2836 -2.2787 -1.8808 -12.5725 14.4533 -12.0397 -5.2836 -2.2787 -237.0453 101.8192 -44.1767 -34.3878 66.9107 -46.2875 -59.4747 -7.2003 11.3502 -8.2700 -9612.2890 -2920.5126 -884.8905 -166.4743 -362.4146 -309.0301 -21.8493 -264.1792 -12.3863 -2021.7137 -1644.2563 -516.1353 -121.3398 -194.0042 18.0946 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 0 340.10939999999977 AuxInfo=1/0/N:22,17,18,11,12,21,16,19,13,15,8,14,7,9,20,10,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s6;s8;s2s9;s7;s7;s3;s3s4;s9;s10;s11;s12;s4s13;s1s15;s16s20;s17s18;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.117394 0.000000 8.551487 3.733491 0.000000 9.630820 5.708008 2.268926 0.000000 8.002841 2.473685 1.484101 3.693269 0.000000 6.495020 1.423251 2.447971 4.391240 1.510115 0.000000 8.782849 3.123048 2.497072 4.697756 1.536673 2.558162 0.000000 5.562994 2.313990 3.001151 4.454679 2.657953 1.379519 3.696264 0.000000 4.231196 2.321005 4.392037 5.834269 3.777906 2.278057 4.672497 1.455097 0.000000 4.718355 1.411213 4.688288 6.439480 3.660636 2.258525 4.368540 2.306076 1.425916 0.000000 10.136302 4.256394 3.220887 5.128133 2.542496 3.825848 1.416718 5.028843 6.018222 5.599781 0.000000 8.404615 3.351366 3.454172 5.620282 2.580368 2.959942 1.414848 3.815395 4.584079 4.321711 2.444095 0.000000 8.980649 4.703132 1.403614 2.304569 2.586131 3.342655 3.040132 3.545104 4.985639 5.509613 3.732124 3.601144 0.000000 8.983272 4.538704 1.396576 1.346112 2.563930 3.329722 3.763072 3.675479 5.003366 5.388127 4.249362 4.829528 2.250792 0.000000 2.915543 3.648185 5.640719 6.821954 5.167230 3.682319 6.041528 2.650118 1.417572 2.450883 7.409102 5.818965 6.090446 6.139640 0.000000 4.252897 2.507945 6.057181 7.803485 4.944571 3.623606 5.509569 3.659814 2.495071 1.400380 6.653527 5.352975 6.899757 6.721279 2.897995 0.000000 11.031414 5.282286 4.487163 6.317513 3.849008 4.987886 2.454519 6.141268 7.048748 6.568601 1.410970 2.825467 4.720459 5.567476 8.397795 7.510472 0.000000 9.464443 4.584011 4.658319 6.724645 3.874433 4.359245 2.452461 5.194606 5.871695 5.519090 2.821496 1.413224 4.618269 6.023338 7.034535 6.386109 2.445910 0.000000 9.621755 5.777514 2.230286 1.407036 3.679740 4.378510 4.339198 4.368589 5.810995 6.491993 4.852925 4.995309 1.396277 2.187331 6.782588 7.891651 5.856798 5.976446 0.000000 1.965942 4.152033 6.797615 8.103344 6.116981 4.607957 6.888057 3.837999 2.410432 2.752764 8.215912 6.595222 7.350383 7.316277 1.406877 2.455394 9.136958 7.711806 8.113575 0.000000 2.919373 3.741150 6.995227 8.548788 6.051142 4.610836 6.690240 4.249540 2.831772 2.394556 7.916509 6.422064 7.716269 7.585919 2.486832 1.413567 8.773076 7.451707 8.613567 1.421127 0.000000 10.730693 5.420759 5.082904 7.030294 4.372909 5.205464 2.836967 6.212828 6.989328 6.537059 2.447525 2.450101 5.100274 6.337212 8.237498 7.395847 1.414996 1.413232 6.358041 8.916697 8.569227 0.000000 8.423225 2.657859 2.083789 3.953846 1.109232 2.125466 2.148902 3.347269 4.289066 3.942093 2.664077 3.386751 3.398038 2.659333 5.680782 5.094926 4.045618 4.554733 4.273364 6.508807 6.291219 4.820031 0.000000 5.970111 3.359704 2.867047 3.865694 3.065164 2.199261 4.115241 1.087872 2.285492 3.364411 5.396561 4.251581 3.076376 3.394337 3.114407 4.678872 6.507009 5.594458 3.670947 4.461888 5.109767 6.592919 3.843747 0.000000 10.592858 4.616883 3.203753 4.818831 2.728732 4.153584 2.179701 5.379687 6.420158 6.003072 1.097147 3.438331 3.915917 3.906858 7.830977 7.068788 2.176002 3.918636 4.805757 8.658007 8.354327 3.440843 2.469910 5.707835 0.000000 7.422529 3.006324 3.618692 5.722520 2.794437 2.609984 2.178811 3.144719 3.766219 3.667728 3.438716 1.096202 3.704210 4.970757 4.891784 4.704128 3.921632 2.177755 5.071361 5.678874 5.623526 3.441893 3.725153 3.605680 4.345500 0.000000 9.008749 4.804425 2.184493 3.371691 2.891467 3.545172 2.848375 3.753309 5.099029 5.582265 3.607154 3.010766 1.086085 3.285586 6.176949 6.928071 4.340362 3.859001 2.273070 7.393925 7.736315 4.449516 3.860334 3.365230 4.069632 3.103829 0.000000 8.989313 4.493446 2.185457 2.168964 2.866364 3.519030 4.196865 3.969182 5.114860 5.342857 4.594911 5.373418 3.291218 1.088093 6.246662 6.577073 5.977551 6.596305 3.247315 7.308972 7.472440 6.854950 2.550908 3.883288 4.087007 5.528393 4.279476 0.000000 3.022731 4.517938 5.878112 6.762314 5.665065 4.267225 6.586757 3.013520 2.197096 3.455194 7.969577 6.353888 6.141783 6.281180 1.092928 3.990804 8.971229 7.572254 6.669192 2.183719 3.475391 8.799729 6.260912 3.094903 8.380625 5.396515 6.247834 6.479885 0.000000 5.110346 2.821352 6.541336 8.399605 5.279751 4.155838 5.683752 4.484638 3.486442 2.185414 6.671458 5.565040 7.471663 7.228637 3.990888 1.092919 7.437779 6.462967 8.524057 3.455269 2.191489 7.347439 5.277341 5.549546 7.065540 5.073925 7.481085 7.008333 5.083717 0.000000 12.072772 6.215808 5.252666 6.885283 4.717231 5.949893 3.445238 7.139142 8.066705 7.543365 2.175385 3.920837 5.493521 6.183657 9.434364 8.451811 1.095375 3.439701 6.496727 10.161409 9.751015 2.180667 4.746914 7.484959 2.503148 5.016997 5.188574 6.530510 10.015271 8.308191 0.000000 9.416404 5.136770 5.511878 7.540562 4.754298 4.995871 3.442813 5.647943 6.167904 5.860868 3.916986 2.176188 5.338216 6.902040 7.184525 6.607006 3.439748 1.095500 6.688961 7.782925 7.547795 2.178630 5.505812 6.033819 5.014129 2.503726 4.463261 7.515401 7.692723 6.702786 4.346735 0.000000 10.244799 6.767856 3.294768 2.177668 4.713064 5.355201 5.234476 5.209394 6.622846 7.409150 5.695791 5.748498 2.239494 3.219092 7.480046 8.806203 6.559950 6.606879 1.087453 8.849000 9.449879 6.976680 5.347472 4.391765 5.687685 5.795172 2.800814 4.239939 7.241398 9.483123 7.154763 7.232716 0.000000 2.999496 4.665061 8.050080 9.618590 7.050893 5.645269 7.624979 5.340917 3.924542 3.395844 8.803270 7.317899 8.792969 8.631828 3.464186 2.177106 9.600362 8.258771 9.702936 2.182845 1.093142 9.357243 7.230265 6.200074 9.244749 6.541471 8.792493 8.469261 4.360946 2.530154 10.554672 8.294821 10.542833 0.000000 11.580638 6.423452 6.141860 8.019819 5.468420 6.271968 3.932530 7.248122 7.973894 7.493836 3.440703 3.443110 6.067382 7.383818 9.179429 8.269382 2.181437 2.180066 7.286646 9.806996 9.422619 1.095567 5.892974 7.617394 4.345999 4.346708 5.351090 7.915241 9.740936 8.163060 2.513740 2.511522 7.824749 10.158420 0.000000 0.4182208 0.0970697 0.0848538 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 10975 LenP2D= 35316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.27D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 240 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -890.341704607810 -890.334307463403 0.007397144407 -890.523838261776 -0.189530798373 -890.578814923353 -0.054976661576 -890.620412301820 -0.041597378467 -890.623061518993 -0.002649217174 -890.623232099697 -0.000170580703 -890.623260375780 -0.000028276083 -890.623263678998 -0.000003303218 -890.623263925594 -0.000000246596 -890.623263971569 -0.000000045975 -890.623263977636 -0.000000006067 -890.623263977964 -0.000000000328 -890.623263977993 -0.000000000029 -890.623263977996 -0.000000000003 -890.623263978 15 8.780823795887e+02 -5.250191809785e+03 1.889185994741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.50479320e-01 1.65031213e+00 2.51182395e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017945570 -0.001543893 0.009207401 0.000932244 -0.000409200 0.003053201 -0.004641365 -0.011546744 -0.005203144 0.001671341 -0.007184491 -0.007676832 0.001049170 -0.005191959 -0.007767860 -0.010881329 0.002499445 -0.017512741 0.003848656 -0.003841013 -0.006709313 0.010500092 -0.000608173 0.004802825 -0.008276299 0.003686892 -0.010046331 0.003290371 0.001627843 -0.000193329 -0.002285047 -0.002211244 -0.003589108 0.005981788 -0.000228801 0.004771636 0.002089375 -0.006063647 -0.008593123 -0.007870055 0.009641570 0.022141332 -0.001931810 -0.005326615 0.009719023 -0.010760343 0.000269499 -0.004691007 -0.009525700 0.001006576 -0.005583659 0.002698392 0.005413014 0.008499036 0.005460285 0.004803285 -0.007400488 -0.001322608 0.001483428 -0.003505825 0.014342216 0.003632424 -0.002225170 -0.006072479 0.008486768 0.003738143 0.000468420 -0.002444205 0.016502407 -0.005930932 -0.004771203 0.005424236 -0.000400824 -0.002847563 -0.003711818 0.003032740 -0.000807862 -0.000000105 -0.001038436 0.008478544 0.005081794 0.002524332 0.000018395 -0.006092971 0.002019737 -0.000535252 0.001888189 0.000416223 0.001871157 -0.003434770 -0.003451040 0.000966920 -0.001845123 0.001104421 0.002291883 0.003104631 -0.003679246 -0.003977957 0.006090978 0.001000503 -0.000047568 0.000512776 -0.002308361 0.003409753 0.001245108 0.022141332 0.006271591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.630703195558 -890.631086851155 -0.000383655597 -890.631087203013 -0.000000351858 -890.631087899034 -0.000000696021 -890.631088491672 -0.000000592638 -890.631088519241 -0.000000027569 -890.631088520929 -0.000000001688 -890.631088521076 -0.000000000147 -890.631088521160 -0.000000000085 -890.631088521 9 8.774601483567e+02 -5.229269509984e+03 1.879060577304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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 -18.843908 -14.068398 -13.988820 -9.991303 -9.987778 -9.980210 -9.972448 -9.953159 -9.941273 -9.939103 -9.935560 -9.934690 -9.934493 -9.933758 -9.929010 -9.924466 -9.923733 -9.923670 -9.923420 -9.923178 -9.917556 -1.033396 -0.943891 -0.831748 -0.812928 -0.792585 -0.761394 -0.751638 -0.727374 -0.693612 -0.690919 -0.686726 -0.681377 -0.646850 -0.586701 -0.566599 -0.565961 -0.558564 -0.545026 -0.542199 -0.521175 -0.495847 -0.487967 -0.472997 -0.466404 -0.440183 -0.433815 -0.421970 -0.418074 -0.414996 -0.405271 -0.401903 -0.394872 -0.390507 -0.388251 -0.380906 -0.369109 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0.547245 0.555826 0.558424 0.573742 0.585323 0.596131 0.605750 0.610899 0.615158 0.624084 0.638010 0.646388 0.654626 0.680318 0.695087 0.701636 0.715383 0.725066 0.742882 0.748680 0.758127 0.778658 0.786285 0.814556 0.834738 0.852764 0.879181 0.897825 0.909525 0.911382 0.916401 0.937716 0.939776 0.958183 0.976474 0.987069 0.988819 1.012019 1.036393 1.045289 1.056464 1.088865 1.099775 1.113152 1.128950 1.161180 1.169089 1.204406 1.217914 1.241326 1.271051 1.291563 1.332957 1.350643 1.402150 1.424462 1.453056 1.494203 1.512794 1.784393 7.614303 22.265584 22.343019 22.404774 22.466776 22.477082 22.495611 22.538690 22.540789 22.551743 22.602508 22.624241 22.642436 22.659573 22.672242 22.680096 22.719001 22.760564 22.764627 31.460866 31.515706 41.532497 29.115481 22.045172 22.047808 15.956878 15.954551 15.953331 15.957518 15.955327 15.953082 15.954613 15.954658 15.955757 15.954234 15.955617 15.953214 15.954373 15.955354 15.954552 15.955917 15.956071 15.955815 2.468662 1.805115 1.796259 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1.587794 1.832999 1.860936 1.513848 1.984293 1.557101 1.666753 2.026740 1.609301 2.030495 1.857400 1.965316 1.831171 2.052284 1.789049 1.964086 1.714671 1.764441 2.301153 2.016102 1.330670 2.186430 1.722573 2.014307 2.454813 2.104109 2.635406 2.038401 1.859395 1.814903 2.215697 2.222394 2.371183 2.408957 2.519035 2.675766 2.398851 2.876495 2.235310 2.221911 2.009395 2.446284 1.914477 2.410091 2.430568 2.162580 2.366290 2.378638 2.280652 2.279793 2.532217 2.496214 2.595330 2.443271 2.471359 2.664435 2.646836 2.814214 2.816856 2.766406 2.902793 2.909741 2.860828 2.922744 2.978422 2.874047 2.959400 2.879580 2.965201 2.985009 2.955869 2.799498 2.813506 2.669074 2.851926 2.614967 2.631782 2.959103 2.688977 3.095707 2.883438 2.773205 2.862859 2.795237 2.960613 3.458194 3.423442 3.055796 3.645794 5.498735 3.396031 57.406193 57.408067 57.399516 57.398254 57.401421 57.411103 57.407101 57.407061 57.407214 57.399239 57.401444 57.394066 57.394991 57.397920 57.392368 57.389702 57.382420 57.381279 80.072985 80.069512 105.840643 8.774601483567D+02 PT4142.100S 2017-10-24T17:03:35.000+02:00 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 Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.016951 -0.254206 -0.142049 -0.093804 -0.392804 0.409565 0.455357 -0.504805 0.320282 0.138336 -0.388182 -0.367653 -0.160630 -0.199214 -0.362542 -0.348061 -0.237267 -0.249453 -0.351470 -0.251642 -0.155917 -0.235510 0.246904 0.295233 0.244675 0.255632 0.289540 0.265206 0.270757 0.266117 0.235706 0.235264 0.258954 0.253309 0.237422 0.00000 -9.98021 -9.97245 -9.95316 -9.94127 -9.93910 -9.93556 -9.93469 -9.93449 -9.93376 -9.92901 -9.92447 -9.92373 -9.92367 -9.92342 -9.92318 -9.91756 -1.03340 -0.94389 -0.83175 -0.81293 -0.79259 -0.76139 -0.75164 -0.72737 -0.69361 -0.69092 -0.68673 -0.68138 -0.64685 -0.58670 -0.56660 -0.56596 -0.55856 -0.54503 -0.54220 -0.52117 -0.49585 -0.48797 -0.47300 -0.46640 -0.44018 -0.43382 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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 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 -18.84391 -14.06840 -13.98882 -9.99130 -9.98778 -9.98021 -9.97245 -9.95316 -9.94127 -9.93910 -9.93556 -9.93469 -9.93449 -9.93376 -9.92901 -9.92447 -9.92373 -9.92367 -9.92342 -9.92318 -9.91756 -1.03340 -0.94389 -0.83175 -0.81293 -0.79259 -0.76139 -0.75164 -0.72737 -0.69361 -0.69092 -0.68673 -0.68138 -0.64685 -0.58670 -0.56660 -0.56596 -0.55856 -0.54503 -0.54220 -0.52117 -0.49585 -0.48797 -0.47300 -0.46640 -0.44018 -0.43382 -0.42197 -0.41807 -0.41500 -0.40527 -0.40190 -0.39487 -0.39051 -0.38825 -0.38091 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21424 0.78531 1.00893 1.35279 1.29772 0.24292 0.53771 0.49485 0.01308 0.02453 0.02138 1.13239 0.85924 0.95416 0.91179 1.01828 1.18671 1.21339 0.21117 0.37048 0.40085 1.15926 0.83099 0.83605 0.68500 1.09189 0.98104 1.00103 0.36764 0.09344 0.09442 1.15987 0.83028 0.89393 0.76938 0.87091 1.11815 0.90221 0.25183 0.29085 0.00532 1.17428 0.81390 0.72243 0.75716 0.86616 0.82055 0.94103 0.06720 0.01745 0.15734 1.17448 0.81382 0.77195 0.36704 0.88697 0.79480 0.83140 -0.18387 0.07013 0.11318 1.17438 0.81392 0.75264 0.40476 0.87689 0.85270 0.85865 -0.09135 -0.06537 -0.04258 1.17427 0.81403 0.73973 0.59431 0.88204 0.89346 0.87479 0.06176 0.22750 0.22630 1.17431 0.81396 0.75520 0.39206 0.91877 0.85573 0.85342 -0.11389 0.00806 0.03745 1.17437 0.81386 0.76957 0.32523 0.77794 0.90911 0.87209 0.01232 0.07652 0.11284 1.17438 0.81403 0.75195 0.56270 0.87868 0.87612 0.85977 0.10148 0.14399 0.22666 1.17438 0.81400 0.75181 0.56596 0.90391 0.86560 0.84655 0.18861 0.08384 0.16838 1.17435 0.81427 0.76166 0.43015 0.84108 0.95260 0.81303 0.21509 0.07570 0.08380 1.17437 0.81432 0.77636 0.40782 0.85911 0.79008 0.93737 0.20317 0.11662 0.12578 1.17434 0.81401 0.74895 0.56787 0.88933 0.87244 0.86387 0.00939 0.20487 0.21385 1.17433 0.81413 0.74962 0.55009 0.89829 0.87157 0.86285 0.01877 0.20195 0.20636 1.17442 0.81413 0.75548 0.53258 0.89657 0.85992 0.84793 0.17122 0.06839 0.11346 1.17441 0.81413 0.75524 0.53258 0.87716 0.86928 0.85825 0.04299 0.12910 0.18517 1.17438 0.81428 0.76111 0.50441 0.84031 0.88152 0.87905 0.24333 0.12160 0.12528 1.17452 0.81400 0.74677 0.67075 0.78558 0.88426 0.85316 0.01264 0.13868 0.14908 1.17439 0.81412 0.75448 0.52744 0.92998 0.84965 0.83154 0.08073 0.11373 0.08778 1.17443 0.81415 0.75641 0.54091 0.88160 0.87694 0.84116 0.08634 0.16788 0.09497 0.50732 0.25841 0.50756 0.19914 0.51538 0.24740 0.51431 0.23609 0.50993 0.20767 0.51205 0.22828 0.51109 0.21841 0.51025 0.22697 0.51540 0.25221 0.51535 0.25262 0.51355 0.23203 0.51148 0.23453 0.51523 0.25063 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 Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.006556 -0.258454 -0.140759 -0.092726 -0.337507 0.360114 0.465372 -0.488211 0.304928 0.156140 -0.389773 -0.363029 -0.161721 -0.205001 -0.358915 -0.347948 -0.234100 -0.238311 -0.345264 -0.229449 -0.163854 -0.234791 0.234264 0.293302 0.237227 0.249606 0.282395 0.259663 0.270499 0.262776 0.232387 0.232033 0.254421 0.253990 0.234143 0.00000 -5.11243931e-01 1.65976511e+00 -1.18872846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2995 4.2187 -0.3021 4.4246 -142.9798 -148.2870 -128.4548 -11.0166 -2.8126 -1.3168 -3.0725 -8.3798 11.4524 -11.0166 -2.8126 -1.3168 -251.9077 121.7188 -41.3362 -23.3276 80.7037 -43.0490 -73.8315 -7.3508 6.4067 -14.6296 -9890.8638 -3111.5235 -762.0456 -46.9874 -281.5997 -225.2746 97.3448 -250.4993 91.5651 -2039.9343 -1693.9331 -514.4399 -93.7320 -170.4105 56.4426 0 -890.6310885 9.372E-9 5.703E-5 -2.2843657,-6.2301946,8.5145603,-8.1905999,-2.0911138,-0.9789962 C01 [X(C18H13Br1N2O1)] -0.5112439 1.6597651 -0.1188728 @ 0.000056200 -0.000005714 0.000027817 -0.000001990 0.000002829 -0.000025889 0.000047494 0.000002666 0.000079401 -0.000080357 -0.000163938 -0.000048142 0.000103480 0.000030481 -0.000003214 -0.000105596 -0.000049236 -0.000074120 -0.000032918 -0.000041934 -0.000063439 0.000159350 0.000037266 0.000184467 -0.000047191 0.000055534 -0.000050696 0.000011585 0.000027562 0.000024825 0.000061330 -0.000018122 0.000002232 -0.000003660 0.000065887 0.000040280 -0.000084871 -0.000044960 0.000019824 -0.000006907 0.000173017 0.000091477 0.000027490 -0.000073570 0.000081657 -0.000088919 -0.000024063 -0.000004368 0.000004814 0.000033020 0.000039637 0.000048503 -0.000060937 -0.000005394 0.000110844 0.000035122 -0.000025926 -0.000167684 0.000037712 -0.000083668 0.000113892 0.000007552 0.000017116 -0.000050715 -0.000024110 -0.000056176 -0.000042420 0.000043115 -0.000020335 -0.000069661 -0.000020397 -0.000085586 -0.000007528 0.000004023 -0.000004928 0.000038781 -0.000035107 -0.000003744 -0.000025964 0.000012623 -0.000044702 -0.000011659 -0.000025127 0.000021751 0.000011245 0.000024803 -0.000013613 0.000024520 0.000000919 0.000004368 0.000002572 -0.000005032 -0.000003978 -0.000001149 0.000001306 -0.000008995 0.000023855 -0.000002429 -0.000011025 -0.000017569 0.000006021 0.000005294 0.000000802 -0.000006782 -0.000002208 340.10939999999977 AuxInfo=1/0/N:22,17,18,11,12,21,16,19,13,15,8,14,7,9,20,10,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s6;s8;s2s9;s7;s7;s3;s3s4;s9;s10;s11;s12;s4s13;s1s15;s16s20;s17s18;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000189228 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H13BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.10939999999977 0 1 AuxInfo=1/0/N:22,17,18,11,12,21,16,19,13,15,8,14,7,9,20,10,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s6;s8;s2s9;s7;s7;s3;s3s4;s9;s10;s11;s12;s4s13;s1s15;s16s20;s17s18;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25097.inp" -scrdir="/scratch/" chk=000189228-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 000189228 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000197 0.000069 0.073203 0.015146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.257112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.1176937133 247 575 247 75 75 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 35 35 35 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 0 340.10939999999977 AuxInfo=1/0/N:22,17,18,11,12,21,16,19,13,15,8,14,7,9,20,10,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s6;s8;s2s9;s7;s7;s3;s3s4;s9;s10;s11;s12;s4s13;s1s15;s16s20;s17s18;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.117395 0.000000 8.551486 3.733491 0.000000 9.630820 5.708007 2.268926 0.000000 8.002841 2.473685 1.484101 3.693269 0.000000 6.495020 1.423250 2.447971 4.391240 1.510115 0.000000 8.782849 3.123047 2.497073 4.697756 1.536673 2.558161 0.000000 5.562993 2.313991 3.001151 4.454678 2.657953 1.379520 3.696265 0.000000 4.231195 2.321005 4.392037 5.834269 3.777906 2.278057 4.672496 1.455097 0.000000 4.718355 1.411213 4.688287 6.439479 3.660636 2.258525 4.368540 2.306076 1.425915 0.000000 10.136302 4.256393 3.220887 5.128133 2.542495 3.825847 1.416719 5.028843 6.018221 5.599780 0.000000 8.404615 3.351366 3.454172 5.620283 2.580368 2.959942 1.414848 3.815396 4.584079 4.321711 2.444095 0.000000 8.980648 4.703132 1.403614 2.304569 2.586131 3.342655 3.040132 3.545104 4.985639 5.509612 3.732124 3.601144 0.000000 8.983272 4.538704 1.396576 1.346111 2.563930 3.329722 3.763072 3.675479 5.003366 5.388126 4.249362 4.829529 2.250792 0.000000 2.915543 3.648186 5.640718 6.821954 5.167230 3.682319 6.041528 2.650118 1.417573 2.450883 7.409101 5.818966 6.090446 6.139640 0.000000 4.252898 2.507945 6.057180 7.803485 4.944571 3.623606 5.509569 3.659814 2.495071 1.400380 6.653526 5.352976 6.899757 6.721279 2.897995 0.000000 11.031414 5.282286 4.487163 6.317514 3.849008 4.987885 2.454520 6.141268 7.048748 6.568601 1.410970 2.825467 4.720459 5.567476 8.397795 7.510472 0.000000 9.464444 4.584011 4.658319 6.724645 3.874433 4.359245 2.452461 5.194607 5.871695 5.519090 2.821496 1.413224 4.618269 6.023338 7.034536 6.386110 2.445910 0.000000 9.621755 5.777513 2.230286 1.407036 3.679739 4.378510 4.339198 4.368589 5.810996 6.491992 4.852925 4.995309 1.396276 2.187331 6.782588 7.891651 5.856798 5.976445 0.000000 1.965942 4.152033 6.797615 8.103344 6.116982 4.607958 6.888057 3.837999 2.410432 2.752765 8.215911 6.595222 7.350383 7.316277 1.406877 2.455394 9.136958 7.711806 8.113575 0.000000 2.919374 3.741151 6.995227 8.548788 6.051143 4.610837 6.690240 4.249540 2.831772 2.394557 7.916509 6.422064 7.716269 7.585919 2.486832 1.413567 8.773076 7.451708 8.613567 1.421127 0.000000 10.730693 5.420759 5.082904 7.030294 4.372909 5.205464 2.836967 6.212829 6.989328 6.537058 2.447525 2.450101 5.100274 6.337212 8.237499 7.395847 1.414995 1.413232 6.358041 8.916697 8.569227 0.000000 8.423225 2.657858 2.083789 3.953846 1.109232 2.125465 2.148902 3.347269 4.289066 3.942093 2.664077 3.386751 3.398038 2.659333 5.680783 5.094926 4.045618 4.554733 4.273364 6.508807 6.291219 4.820030 0.000000 5.970111 3.359704 2.867046 3.865694 3.065164 2.199261 4.115240 1.087872 2.285493 3.364411 5.396561 4.251581 3.076376 3.394337 3.114408 4.678873 6.507009 5.594458 3.670946 4.461888 5.109767 6.592918 3.843747 0.000000 10.592858 4.616882 3.203753 4.818830 2.728731 4.153584 2.179701 5.379687 6.420157 6.003071 1.097147 3.438331 3.915917 3.906858 7.830977 7.068788 2.176002 3.918636 4.805756 8.658007 8.354327 3.440843 2.469909 5.707834 0.000000 7.422529 3.006324 3.618692 5.722520 2.794438 2.609984 2.178810 3.144720 3.766219 3.667727 3.438716 1.096202 3.704211 4.970757 4.891784 4.704128 3.921632 2.177755 5.071361 5.678874 5.623527 3.441893 3.725153 3.605680 4.345499 0.000000 9.008749 4.804424 2.184492 3.371690 2.891466 3.545171 2.848375 3.753309 5.099029 5.582264 3.607153 3.010766 1.086086 3.285585 6.176949 6.928071 4.340361 3.859001 2.273069 7.393925 7.736315 4.449516 3.860333 3.365229 4.069631 3.103829 0.000000 8.989313 4.493445 2.185457 2.168964 2.866363 3.519030 4.196865 3.969182 5.114860 5.342856 4.594911 5.373418 3.291218 1.088093 6.246662 6.577073 5.977551 6.596304 3.247316 7.308972 7.472440 6.854950 2.550908 3.883288 4.087006 5.528393 4.279476 0.000000 3.022731 4.517939 5.878111 6.762313 5.665065 4.267226 6.586757 3.013520 2.197096 3.455194 7.969577 6.353888 6.141783 6.281180 1.092929 3.990804 8.971229 7.572254 6.669192 2.183719 3.475391 8.799729 6.260912 3.094903 8.380625 5.396515 6.247834 6.479885 0.000000 5.110346 2.821352 6.541336 8.399605 5.279751 4.155838 5.683752 4.484639 3.486441 2.185414 6.671458 5.565040 7.471663 7.228637 3.990888 1.092919 7.437779 6.462968 8.524057 3.455269 2.191489 7.347440 5.277341 5.549546 7.065540 5.073925 7.481085 7.008333 5.083718 0.000000 12.072772 6.215807 5.252667 6.885283 4.717231 5.949893 3.445238 7.139143 8.066705 7.543364 2.175385 3.920837 5.493521 6.183657 9.434365 8.451811 1.095376 3.439701 6.496726 10.161409 9.751015 2.180667 4.746913 7.484959 2.503148 5.016997 5.188573 6.530509 10.015271 8.308191 0.000000 9.416404 5.136769 5.511877 7.540562 4.754298 4.995870 3.442812 5.647943 6.167903 5.860867 3.916986 2.176187 5.338216 6.902040 7.184524 6.607006 3.439747 1.095500 6.688961 7.782925 7.547795 2.178630 5.505811 6.033818 5.014129 2.503726 4.463261 7.515401 7.692722 6.702786 4.346735 0.000000 10.244799 6.767855 3.294768 2.177668 4.713063 5.355201 5.234476 5.209394 6.622846 7.409149 5.695790 5.748498 2.239493 3.219091 7.480046 8.806202 6.559950 6.606878 1.087453 8.848999 9.449879 6.976680 5.347472 4.391765 5.687685 5.795172 2.800814 4.239939 7.241398 9.483123 7.154763 7.232715 0.000000 2.999496 4.665062 8.050080 9.618590 7.050893 5.645269 7.624979 5.340918 3.924542 3.395844 8.803270 7.317899 8.792969 8.631828 3.464186 2.177106 9.600362 8.258771 9.702936 2.182845 1.093142 9.357243 7.230265 6.200075 9.244749 6.541471 8.792493 8.469260 4.360946 2.530154 10.554671 8.294820 10.542833 0.000000 11.580638 6.423452 6.141860 8.019818 5.468420 6.271968 3.932530 7.248123 7.973894 7.493836 3.440702 3.443110 6.067382 7.383817 9.179430 8.269382 2.181436 2.180066 7.286645 9.806997 9.422620 1.095566 5.892973 7.617394 4.345999 4.346708 5.351090 7.915240 9.740936 8.163061 2.513740 2.511523 7.824748 10.158420 0.000000 C18H13BrN2O 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 0 340.10939999999977 AuxInfo=1/0/N:22,17,18,11,12,21,16,19,13,15,8,14,7,9,20,10,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35BrONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s6;s8;s2s9;s7;s7;s3;s3s4;s9;s10;s11;s12;s4s13;s1s15;s16s20;s17s18;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4182208 0.0970697 0.0848538 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= 12403 NPrTT= 63676 LenC2= 10975 LenP2D= 35316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.27D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -890.366171071227 -890.354281269955 0.011889801272 -890.537170725072 -0.182889455117 -890.595453205632 -0.058282480560 -890.628059918914 -0.032606713282 -890.630861583978 -0.002801665064 -890.631000813153 -0.000139229175 -890.631023331087 -0.000022517933 -890.631026859834 -0.000003528748 -890.631027167298 -0.000000307464 -890.631027206271 -0.000000038972 -890.631027211805 -0.000000005534 -890.631027212216 -0.000000000411 -890.631027212202 0.000000000013 -890.631027212243 -0.000000000041 -890.631027212 15 8.774604391441e+02 -5.229269584274e+03 1.879060424204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=476883893. IVT= 205015 IEndB= 205015 NGot= 939524096 MDV= 470266576 LenX= 470266576 LenY= 470205126 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=476689561. 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.66D+02 1.03D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.26D+02 1.83D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.84D-01 1.65D-01. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.87D-04 3.78D-03. 92 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.03D-07 6.72D-05. 20 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.03D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.05D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.813 4.602 204.777 -12.466 -5.888 155.528 507.906 10.619 386.908 -50.979 -21.811 322.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3562.500S 2017-10-24T17:18:46.000+02:00 -18.84392 -14.06840 -13.98883 -9.99131 -9.98780 -9.98021 -9.97245 -9.95316 -9.94127 -9.93909 -9.93556 -9.93470 -9.93450 -9.93376 -9.92902 -9.92446 -9.92372 -9.92366 -9.92341 -9.92317 -9.91756 -1.03340 -0.94389 -0.83175 -0.81293 -0.79255 -0.76140 -0.75164 -0.72738 -0.69362 -0.69092 -0.68673 -0.68138 -0.64685 -0.58670 -0.56660 -0.56596 -0.55857 -0.54503 -0.54220 -0.52117 -0.49584 -0.48795 -0.47299 -0.46640 -0.44019 -0.43382 -0.42197 -0.41808 -0.41500 -0.40527 -0.40191 -0.39487 -0.39052 -0.38825 -0.38091 -0.36911 -0.36539 -0.35549 -0.34513 -0.34424 -0.33765 -0.32500 -0.32217 -0.31700 -0.28478 -0.27661 -0.25948 -0.25264 -0.24485 -0.24001 -0.22275 -0.22100 -0.21373 -0.20911 -0.07724 -0.06088 -0.05601 -0.05258 -0.04898 -0.02589 -0.01236 0.01390 0.03861 0.04746 0.04919 0.05382 0.06609 0.07797 0.08450 0.09112 0.09460 0.10010 0.10046 0.11531 0.11885 0.12305 0.12409 0.13096 0.13254 0.13690 0.14174 0.15328 0.15757 0.16767 0.17401 0.17747 0.18082 0.19331 0.19915 0.20137 0.21368 0.21746 0.22513 0.24800 0.25344 0.25631 0.25867 0.26661 0.27191 0.27681 0.27878 0.29082 0.29752 0.30758 0.31306 0.31548 0.31629 0.31910 0.32358 0.33483 0.33773 0.34118 0.34238 0.34933 0.35308 0.35935 0.36420 0.36825 0.37160 0.37813 0.37960 0.38577 0.38829 0.39140 0.39268 0.39970 0.40524 0.40822 0.41368 0.42009 0.42957 0.43316 0.43918 0.44403 0.45277 0.45731 0.46653 0.47148 0.48117 0.48591 0.49604 0.51063 0.51788 0.52046 0.54724 0.55584 0.55842 0.57374 0.58532 0.59614 0.60575 0.61090 0.61516 0.62408 0.63802 0.64640 0.65458 0.68033 0.69509 0.70165 0.71539 0.72508 0.74288 0.74868 0.75814 0.77864 0.78626 0.81455 0.83473 0.85275 0.87917 0.89783 0.90953 0.91140 0.91639 0.93771 0.93976 0.95819 0.97645 0.98706 0.98882 1.01201 1.03637 1.04528 1.05647 1.08886 1.09976 1.11315 1.12894 1.16118 1.16908 1.20439 1.21790 1.24133 1.27104 1.29155 1.33295 1.35064 1.40216 1.42445 1.45304 1.49420 1.51279 1.78436 7.61431 22.26559 22.34303 22.40477 22.46678 22.47708 22.49561 22.53870 22.54080 22.55175 22.60251 22.62425 22.64243 22.65957 22.67225 22.68009 22.71899 22.76057 22.76463 31.46087 31.51570 41.53249 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 Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.006551 -0.258415 -0.140793 -0.092730 -0.337531 0.359824 0.465165 -0.488045 0.305009 0.156091 -0.389663 -0.362886 -0.161605 -0.204974 -0.358873 -0.347991 -0.234002 -0.238236 -0.345259 -0.229424 -0.163880 -0.234881 0.234289 0.293254 0.237195 0.249607 0.282313 0.259680 0.270501 0.262795 0.232335 0.231983 0.254410 0.254016 0.234171 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 C C C C C C C C C C C C C C C C C C 0.006551 -0.258415 -0.140793 -0.092730 -0.103242 0.359824 0.465165 -0.194792 0.305009 0.156091 -0.152468 -0.113279 0.120708 0.054706 -0.088373 -0.085197 -0.001667 -0.006253 -0.090849 -0.229424 0.090137 -0.000710 0.00000 -5.67238196e-01 -1.64366173e+00 -8.21164303e-02 3.07813236e+02 4.60243989e+00 2.04776812e+02 -1.24660341e+01 -5.88836944e+00 1.55527656e+02 -8.7893 -2.1051 -0.0002 0.0002 0.0005 1.7351 19.9828 29.3520 33.5307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8159 29.2351 33.5256 42.6537 48.6874 63.2383 97.8242 136.9348 179.3005 194.3624 229.1379 242.0505 263.8424 293.8742 302.6075 326.3403 352.5640 402.7466 425.8814 458.3510 487.7452 568.0002 576.0742 595.2474 611.8020 623.6619 647.6010 652.9757 658.0768 702.4303 731.1582 735.6703 739.6613 756.3215 776.2044 802.9505 806.6425 819.5122 835.3002 848.0423 852.0135 857.4978 878.2684 885.8263 890.1698 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