Gaussian 09 GINC-KIMIK2022 CBGUSER 000237403 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.09199999999976 0 1 AuxInfo=1/0/N:20,18,19,14,15,16,17,10,13,8,12,11,5,4,7,9,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:34BrON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s4;s3s8;s5;s9;s1s6;s7;s10;s13s14;s11;s11;s16;s17;s18s19;s6;s8;s10;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19111.inp" -scrdir="/scratch/" chk=000237403.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 000237403 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 79 16 14 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 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 12 6 31 7 9 5 6 8 7 10 12 21 13 9 22 11 14 23 16 17 24 25 15 26 15 27 28 18 29 19 30 20 32 20 33 34 1.9569 1.4371 0.9828 1.3904 1.3348 1.4365 1.5173 1.3721 1.4252 1.4289 1.5319 1.1175 1.435 1.4393 1.0941 1.4839 1.3728 1.0896 1.4038 1.4045 1.1048 1.1074 1.3704 1.0919 1.4265 1.0896 1.09 1.3975 1.0912 1.3967 1.0898 1.3983 1.0888 1.3992 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 6 4 4 7 2 2 2 4 4 12 3 3 5 4 4 9 3 3 8 5 5 14 9 9 16 1 1 1 6 6 24 7 7 15 10 10 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 31 9 6 8 8 7 10 10 4 12 21 12 21 21 5 13 13 9 22 22 8 11 11 14 23 23 16 17 17 6 24 25 24 25 25 15 26 26 15 27 27 14 28 28 18 29 29 19 30 30 20 32 32 20 33 33 19 34 34 110.5017 118.6757 119.7722 119.7872 120.4397 117.2023 124.334 118.4637 105.8214 109.6426 107.8534 109.9996 110.9956 112.2938 122.4674 117.5693 119.9631 119.5788 120.6739 119.747 122.2787 117.9484 119.7711 120.576 119.2437 120.1791 120.1539 119.9333 119.9124 110.7384 107.7252 107.4422 112.1975 110.7645 107.7821 119.7959 118.0691 122.1347 120.7087 120.7317 118.5594 120.4908 120.8154 118.6936 119.882 119.7636 120.3518 119.8544 120.2047 119.9381 120.1658 119.7991 120.0346 120.1948 119.8249 119.9802 119.9865 120.0309 119.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 9 9 7 7 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 2 2 2 4 4 4 21 21 21 3 3 5 5 4 4 22 22 3 3 8 8 5 5 23 23 9 9 17 17 9 9 16 16 7 7 26 26 10 10 27 27 11 11 29 29 11 11 30 30 16 16 32 32 17 17 33 33 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 7 7 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 12 21 5 13 8 11 7 10 7 10 2 12 21 2 12 21 9 22 9 22 3 13 3 13 14 23 14 23 1 24 25 1 24 25 1 24 25 15 26 15 26 3 11 3 11 16 17 16 17 15 27 15 27 18 29 18 29 19 30 19 30 14 28 14 28 13 28 13 28 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 178.8981 -62.5087 60.0482 -0.2476 179.6206 1.0007 -179.489 -179.0094 1.0337 0.6498 -179.3072 -160.79 80.854 -44.042 19.5531 -98.8029 136.3011 0.0417 179.8397 179.6985 -0.5034 -0.5724 179.5624 179.3872 -0.478 -179.6234 0.7843 0.4201 -179.1722 72.8254 -166.77 -46.2747 -171.2002 -50.7957 69.6997 -47.0532 73.3513 -166.1533 -179.6656 0.143 0.206 -179.9854 -0.9156 179.5828 179.2845 -0.2171 -42.851 136.9226 136.672 -43.5544 -0.0873 -179.9358 179.5012 -0.3474 -179.4743 1.1237 0.7521 -178.6499 179.6558 -0.9544 -0.5701 178.8197 0.1352 179.9581 -179.6653 0.1576 -0.1981 179.9753 179.6537 -0.1729 -0.3776 179.8802 179.0208 -0.7213 0.013 179.8849 -179.3784 0.4935 -0.1797 -179.9616 179.5618 -0.2201 0.3628 -179.8552 -179.5088 0.2732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 10878 NPrTT= 55393 LenC2= 9739 LenP2D= 31620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.71D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00427 0.00594 0.01086 0.01417 0.01608 0.01666 0.01722 0.01790 0.01869 0.01928 0.01955 0.01988 0.02020 0.02066 0.02073 0.02079 0.02095 0.02104 0.02108 0.02112 0.02117 0.02119 0.02164 0.02217 0.02276 0.02647 0.04563 0.05545 0.05909 0.06158 0.07848 0.13400 0.15618 0.15856 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16043 0.16127 0.16966 0.18283 0.20178 0.21979 0.21989 0.22002 0.22513 0.22589 0.23341 0.23511 0.24451 0.24674 0.24735 0.24997 0.25348 0.27547 0.29790 0.31832 0.32848 0.32894 0.33175 0.34241 0.34597 0.34630 0.34756 0.34821 0.34863 0.34884 0.34945 0.34964 0.34981 0.35045 0.36719 0.38642 0.39224 0.39504 0.40720 0.40970 0.41697 0.41778 0.42120 0.44968 0.45437 0.45665 0.45885 0.47778 0.48546 0.49386 0.49828 0.51186 0.56180 RFO step: Lambda=-1.34245276D-07. 1 2 0.00103605 0.00000075 0.00000053 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.86041 2.76176 1.87652 2.61398 2.56249 2.72788 2.88531 2.63285 2.74243 2.70862 2.91446 2.09731 2.70795 2.72048 2.06129 2.82080 2.64201 2.07159 2.68865 2.68753 2.07703 2.07900 2.63825 2.06772 2.70313 2.07003 2.06993 2.66194 2.06712 2.66705 2.06886 2.67553 2.07081 2.67159 2.07058 2.07071 1.88807 2.07559 2.10936 2.07965 2.09363 2.03644 2.17556 2.07119 1.88835 1.93583 1.91962 1.89546 1.92110 1.90335 2.14872 2.05222 2.08223 2.10695 2.05968 2.11655 2.11877 2.04282 2.12153 2.10752 2.09759 2.07799 2.08343 2.13208 2.06768 1.92256 1.83161 1.83339 1.97696 1.94402 1.94634 2.10604 2.04765 2.12948 2.10239 2.09287 2.08791 2.09695 2.09821 2.08801 2.10837 2.05702 2.11779 2.10647 2.10546 2.07112 2.09912 2.09025 2.09382 2.09992 2.08841 2.09485 2.08479 2.10010 2.09830 -3.05639 -0.97915 1.12784 -0.00677 3.13064 0.01969 -3.13425 -3.08745 0.05662 0.01868 -3.12043 -2.83722 1.34334 -0.73920 0.34012 -1.76250 2.43814 -0.00695 3.13152 3.09950 -0.04521 -0.01246 3.13339 3.12681 -0.01052 -3.13673 0.01980 0.00739 -3.11926 1.13953 -3.09840 -0.88761 -3.07070 -1.02544 1.18535 -0.97706 1.06819 -3.00421 -3.13255 0.00463 0.00502 -3.14099 -0.01312 3.14138 3.13170 0.00301 -0.16508 2.97286 2.96414 -0.18110 0.00138 -3.13487 3.12820 -0.00806 -3.13775 0.00652 0.00737 -3.13155 3.14038 -0.01916 -0.00484 3.11881 0.00382 3.13970 -3.13315 0.00273 -0.00714 3.14014 3.12914 -0.00678 -0.00375 3.13768 3.13507 -0.00668 -0.00130 3.13634 -3.12530 0.01234 -0.00251 -3.14116 3.13924 0.00059 0.00502 -3.13951 -3.13261 0.00605 -0.00006 0.00005 0.00004 0.00007 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00029 0.00002 0.00000 0.00006 -0.00007 0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00009 0.00001 -0.00004 0.00003 0.00005 -0.00005 0.00000 0.00004 -0.00007 0.00004 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00005 0.00011 -0.00006 0.00012 -0.00004 -0.00008 -0.00002 -0.00002 0.00004 -0.00004 -0.00003 0.00007 0.00005 0.00008 0.00006 -0.00002 -0.00007 -0.00008 -0.00001 -0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00005 -0.00003 -0.00003 0.00009 -0.00006 -0.00003 -0.00005 0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00041 -0.00041 -0.00040 -0.00009 -0.00001 -0.00010 -0.00004 -0.00002 0.00004 -0.00009 -0.00003 -0.00001 0.00004 0.00003 0.00006 0.00011 0.00010 -0.00008 0.00003 -0.00015 -0.00003 0.00018 0.00010 0.00012 0.00004 -0.00010 -0.00010 -0.00004 -0.00003 0.00019 0.00031 0.00013 0.00020 0.00033 0.00015 0.00016 0.00029 0.00011 -0.00010 -0.00009 -0.00002 -0.00001 0.00019 0.00013 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0.00001 -0.00013 0.00002 -0.00004 0.00019 0.00006 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00006 0.00002 -0.00008 0.00001 -0.00002 0.00006 -0.00003 -0.00004 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00016 -0.00015 0.00016 -0.00011 -0.00004 0.00012 -0.00007 -0.00005 0.00001 -0.00032 -0.00015 0.00030 0.00017 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00008 -0.00008 0.00014 -0.00002 -0.00011 -0.00002 0.00010 -0.00009 -0.00011 0.00011 -0.00001 -0.00004 0.00032 0.00030 -0.00012 -0.00037 -0.00002 0.00001 -0.00013 0.00013 0.00005 -0.00004 -0.00001 -0.00007 0.00006 0.00001 0.00001 0.00012 -0.00014 0.00000 -0.00011 0.00011 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00204 -0.00186 -0.00217 -0.00023 -0.00003 -0.00029 0.00004 -0.00036 0.00011 -0.00010 0.00037 0.00122 0.00143 0.00115 0.00096 0.00117 0.00089 -0.00039 -0.00021 -0.00013 0.00005 0.00043 0.00022 -0.00001 -0.00022 -0.00035 -0.00029 0.00013 0.00018 -0.00049 -0.00018 -0.00061 -0.00048 -0.00018 -0.00060 -0.00010 0.00021 -0.00022 0.00000 -0.00013 0.00020 0.00007 0.00061 0.00027 0.00042 0.00008 0.00009 0.00014 0.00042 0.00046 -0.00001 -0.00009 -0.00006 -0.00015 0.00006 0.00006 0.00002 0.00001 -0.00001 0.00015 0.00003 0.00020 -0.00008 -0.00025 0.00006 -0.00011 -0.00002 0.00015 0.00007 0.00024 -0.00006 -0.00020 -0.00005 -0.00020 -0.00005 -0.00007 -0.00021 -0.00023 0.00004 0.00008 0.00019 0.00022 0.00001 -0.00003 0.00003 0.00000 3.85975 2.76191 1.87659 2.61420 2.56245 2.72789 2.88519 2.63291 2.74237 2.70857 2.91468 2.09733 2.70781 2.72050 2.06126 2.82099 2.64207 2.07158 2.68860 2.68755 2.07701 2.07899 2.63830 2.06774 2.70305 2.07004 2.06991 2.66200 2.06709 2.66701 2.06887 2.67548 2.07080 2.67159 2.07057 2.07073 1.88791 2.07544 2.10952 2.07954 2.09359 2.03656 2.17549 2.07114 1.88837 1.93550 1.91947 1.89576 1.92127 1.90335 2.14872 2.05214 2.08231 2.10696 2.05976 2.11646 2.11891 2.04280 2.12141 2.10750 2.09769 2.07790 2.08332 2.13219 2.06767 1.92252 1.83193 1.83368 1.97685 1.94365 1.94632 2.10605 2.04752 2.12961 2.10244 2.09283 2.08790 2.09688 2.09827 2.08802 2.10839 2.05715 2.11765 2.10647 2.10535 2.07123 2.09909 2.09028 2.09382 2.09991 2.08841 2.09485 2.08482 2.10008 2.09828 -3.05844 -0.98101 1.12567 -0.00700 3.13061 0.01940 -3.13422 -3.08781 0.05673 0.01858 -3.12007 -2.83600 1.34477 -0.73805 0.34108 -1.76133 2.43903 -0.00734 3.13131 3.09937 -0.04516 -0.01203 3.13361 3.12680 -0.01074 -3.13708 0.01951 0.00751 -3.11908 1.13904 -3.09858 -0.88823 -3.07118 -1.02561 1.18474 -0.97716 1.06840 -3.00443 -3.13255 0.00450 0.00522 -3.14092 -0.01251 -3.14153 3.13212 0.00309 -0.16499 2.97300 2.96456 -0.18064 0.00138 -3.13497 3.12814 -0.00820 -3.13768 0.00658 0.00739 -3.13154 3.14037 -0.01901 -0.00481 3.11901 0.00374 3.13945 -3.13309 0.00262 -0.00716 3.14029 3.12920 -0.00654 -0.00381 3.13748 3.13501 -0.00688 -0.00135 3.13627 -3.12551 0.01211 -0.00246 -3.14109 3.13943 0.00081 0.00503 -3.13953 -3.13258 0.00605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000018 0.005097 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394881e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 12 6 31 7 9 5 6 8 7 10 12 21 13 9 22 11 14 23 16 17 24 25 15 26 15 27 28 18 29 19 30 20 32 20 33 34 2.0428 1.4615 0.993 1.3833 1.356 1.4435 1.5268 1.3932 1.4512 1.4333 1.5423 1.1099 1.433 1.4396 1.0908 1.4927 1.3981 1.0962 1.4228 1.4222 1.0991 1.1002 1.3961 1.0942 1.4304 1.0954 1.0954 1.4086 1.0939 1.4113 1.0948 1.4158 1.0958 1.4137 1.0957 1.0958 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 6 7 5 5 6 4 4 7 2 2 2 4 4 12 3 3 5 4 4 9 3 3 8 5 5 14 9 9 16 1 1 1 6 6 24 7 7 15 10 10 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 31 9 6 8 8 7 10 10 4 12 21 12 21 21 5 13 13 9 22 22 8 11 11 14 23 23 16 17 17 6 24 25 24 25 25 15 26 26 15 27 27 14 28 28 18 29 29 19 30 30 20 32 32 20 33 33 19 34 34 108.1787 118.9223 120.8575 119.1549 119.9564 116.6792 124.6504 118.6703 108.1948 110.9146 109.9862 108.6021 110.071 109.0539 123.1129 117.5837 119.303 120.7196 118.011 121.2691 121.3965 117.0451 121.5545 120.7517 120.183 119.0598 119.3715 122.1591 118.4691 110.1543 104.9433 105.0452 113.2717 111.384 111.5169 120.6674 117.3217 122.0105 120.458 119.9126 119.6286 120.1464 120.2187 119.6341 120.8008 117.8587 121.3403 120.6918 120.6341 118.6663 120.2708 119.7624 119.9668 120.3166 119.6571 120.0259 119.4494 120.3266 120.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 9 9 7 7 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 2 2 2 4 4 4 21 21 21 3 3 5 5 4 4 22 22 3 3 8 8 5 5 23 23 9 9 17 17 9 9 16 16 7 7 26 26 10 10 27 27 11 11 29 29 11 11 30 30 16 16 32 32 17 17 33 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 7 7 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 12 21 5 13 8 11 7 10 7 10 2 12 21 2 12 21 9 22 9 22 3 13 3 13 14 23 14 23 1 24 25 1 24 25 1 24 25 15 26 15 26 3 11 3 11 16 17 16 17 15 27 15 27 18 29 18 29 19 30 19 30 14 28 14 28 13 28 13 28 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -175.1185 -56.1011 64.6206 -0.3876 179.3723 1.1281 -179.5795 -176.8977 3.2443 1.0703 -178.7876 -162.5609 76.968 -42.353 19.4873 -100.9839 139.6951 -0.3984 179.423 177.5883 -2.5903 -0.7138 179.5302 179.153 -0.6029 -179.7214 1.1347 0.4232 -178.7207 65.2903 -177.5251 -50.8565 -175.9379 -58.7532 67.9153 -55.9816 61.203 -172.1284 -179.4817 0.2653 0.2877 -179.9654 -0.7515 -180.0119 179.433 0.1725 -9.4584 170.3322 169.8328 -10.3765 0.0792 -179.615 179.2326 -0.4616 -179.7796 0.3738 0.422 -179.4246 179.9303 -1.0977 -0.2772 178.6948 0.2188 179.8914 -179.516 0.1566 -0.4088 179.9167 179.2862 -0.3883 -0.2151 179.7758 179.6261 -0.383 -0.0747 179.6988 -179.0667 0.7069 -0.1436 -179.9755 179.8655 0.0336 0.2874 -179.8805 -179.4853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.09199999999976 AuxInfo=1/0/N:20,18,19,14,15,16,17,10,13,8,12,11,5,4,7,9,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:34BrON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s4;s3s8;s5;s9;s1s6;s7;s10;s13s14;s11;s11;s16;s17;s18s19;s6;s8;s10;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.324370 0.000000 6.966098 4.933759 0.000000 4.250589 2.357210 2.830222 0.000000 4.953051 3.687763 2.468175 1.436498 0.000000 2.880844 1.437144 4.347390 1.517257 2.555407 0.000000 6.305902 4.774041 1.390384 2.442647 1.425206 3.840971 0.000000 5.164093 2.647739 2.430085 1.372090 2.429912 2.508809 2.770734 0.000000 6.488232 4.072927 1.334849 2.429761 2.796172 3.831732 2.344387 1.439270 0.000000 4.761813 4.348775 3.746747 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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 34 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 1 Br 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3.861523 2.359335 1.439616 0.000000 4.924179 4.429227 3.770449 2.547756 1.433338 3.045266 2.481225 3.790352 4.261577 0.000000 7.678391 5.053344 2.430564 3.833935 4.324457 5.087336 3.709801 2.559249 1.492704 5.752738 0.000000 2.042841 2.474603 5.060945 2.492419 3.235505 1.542265 4.490249 3.410958 4.628839 3.437141 5.818935 0.000000 7.399980 6.180604 2.408843 3.780583 2.489005 5.070712 1.432983 4.207980 3.652482 2.840288 4.836545 5.544938 0.000000 6.133325 5.819068 4.227330 3.810779 2.461386 4.442656 2.845385 4.905130 5.059892 1.398092 6.500885 4.719323 2.449715 0.000000 7.279123 6.575864 3.694462 4.297358 2.856083 5.294492 2.458322 5.075561 4.815975 2.455262 6.115311 5.639972 1.396100 1.430435 0.000000 8.917810 6.436407 2.814525 4.974658 5.158213 6.339887 4.195087 3.834459 2.517090 6.527939 1.422771 6.982842 4.994304 7.034336 6.371971 0.000000 7.773811 4.921901 3.740388 4.401541 5.236231 5.353418 4.903319 3.011175 2.551603 6.658115 1.422182 6.122769 6.137776 7.575479 7.352613 2.444578 0.000000 10.047171 7.460382 4.221012 6.254177 6.543525 7.539912 5.602220 5.014824 3.817920 7.926285 2.461916 8.171973 6.355492 8.440158 7.743402 1.408638 2.822304 0.000000 9.050396 6.203794 4.888538 5.811063 6.607256 6.734319 6.152058 4.419560 3.842348 8.035962 2.462418 7.453635 7.289726 8.898073 8.569993 2.821021 1.411343 2.443659 0.000000 10.113324 7.368254 5.088434 6.613250 7.174026 7.716843 6.451465 5.258125 4.343284 8.599877 2.850881 8.384788 7.390299 9.286907 8.748293 2.449395 2.450491 1.415831 1.413744 0.000000 3.054703 2.115753 4.906300 2.173961 2.779486 1.109851 4.181982 3.352750 4.577433 2.787449 5.877438 2.174381 5.186731 4.133501 5.171180 7.089021 6.203215 8.330353 7.593224 8.557741 0.000000 5.120880 2.295107 3.423940 2.135045 3.427861 2.692580 3.865892 1.090790 2.211898 4.675272 2.807569 3.543876 5.298678 5.882025 6.144143 4.208348 2.710349 5.178617 4.058825 5.125801 3.614527 0.000000 4.119346 4.118209 4.679803 2.815551 2.199129 2.717777 3.481131 4.193217 4.951814 1.096239 6.434207 2.999690 3.936221 2.155291 3.442961 7.348011 7.177832 8.723586 8.583072 9.278977 2.186950 4.900423 0.000000 2.557192 3.446522 5.008262 2.768909 2.997594 2.219482 4.218578 3.860495 4.864265 2.876105 6.164698 1.099116 5.047973 3.989909 4.958215 7.186595 6.684914 8.450193 8.031007 8.829950 2.563136 4.248135 2.466118 0.000000 2.559364 2.687790 5.068640 2.817066 3.721833 2.196872 4.753057 3.318150 4.473958 4.205655 5.472011 1.100159 5.892501 5.442102 6.180096 6.621888 5.668560 7.713860 6.916218 7.848810 3.097636 3.274423 3.958228 1.818081 0.000000 8.405923 7.026818 2.588198 4.628527 3.464922 6.013380 2.165647 4.799950 3.941691 3.934072 4.860437 6.495152 1.094190 3.456361 2.183077 4.702897 6.243680 5.971076 7.247934 7.139821 6.199535 5.869341 5.030108 6.027579 6.736583 0.000000 6.378425 6.496789 5.322343 4.706283 3.453345 5.092937 3.940720 5.893110 6.136461 2.163800 7.587452 5.246547 3.436369 1.095412 2.189833 8.128152 8.636142 9.533351 9.971945 10.380485 4.617944 6.823204 2.476846 4.430442 6.064565 4.359590 0.000000 8.225986 7.661282 4.572681 5.392686 3.951355 6.364857 3.452774 6.141439 5.781261 3.440946 7.001531 6.653179 2.165233 2.189848 1.095359 7.103552 8.290919 8.430176 9.453670 9.522863 6.188594 7.217666 4.336127 5.901614 7.198716 2.527467 2.513600 0.000000 9.081603 6.821548 2.425084 5.027561 4.901484 6.492774 3.720408 4.113216 2.686874 6.169807 2.162259 7.077238 4.255388 6.476300 5.648642 1.093874 3.426095 2.187167 3.914654 3.449038 7.162029 4.719707 7.090943 7.115208 6.805323 3.804357 7.553469 6.278236 0.000000 7.023938 4.058358 4.120170 4.026642 5.098543 4.715642 5.072254 2.694995 2.793226 6.463240 2.192697 5.542150 6.418807 7.528718 7.511418 3.445828 1.094794 3.916772 2.161686 3.432175 5.569172 2.046233 6.827715 6.242753 5.107894 6.696589 8.542576 8.516058 4.339805 0.000000 2.774933 0.993012 5.982806 3.282472 4.539274 2.006853 5.740510 3.691340 5.127254 4.996100 6.003465 2.615391 7.007707 6.390362 7.281414 7.393086 5.785530 8.384727 7.011142 8.225781 2.399900 3.210037 4.490532 3.646283 2.874427 7.900708 6.951030 8.350183 7.792097 4.861597 0.000000 10.996790 8.493099 4.854397 7.144250 7.283371 8.488582 6.203849 5.971891 4.688299 8.616647 3.451385 9.078020 6.759489 8.991286 8.153670 2.172006 3.918122 1.095824 3.438101 2.180677 9.254835 6.217489 9.480638 9.275068 8.625145 6.213266 10.071534 8.729037 2.521621 5.012584 9.427358 0.000000 9.331105 6.447859 5.862204 6.443103 7.383497 7.182283 7.068403 5.065794 4.722442 8.793887 3.451156 7.902212 8.266778 9.743334 9.509783 3.916700 2.173205 3.438709 1.095706 2.179336 8.046436 4.499968 9.248116 8.587122 7.324475 8.282655 10.798858 10.426825 5.010271 2.478731 7.158488 4.346737 0.000000 11.101462 8.346358 6.156346 7.695305 8.269552 8.764139 7.527056 6.330829 5.439028 9.694833 3.946652 9.414256 8.423061 10.367299 9.793119 3.442973 3.443580 2.184494 2.181513 1.095772 9.613917 6.137017 10.373246 9.881562 8.836662 8.113095 11.461764 10.537132 4.358813 4.333679 9.172455 2.516482 2.513622 0.000000 0.3642803 0.1397704 0.1041235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10878 NPrTT= 55393 LenC2= 9716 LenP2D= 31461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.24D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -798.250229701620 -798.330214694065 -0.079984992445 -798.496656558127 -0.166441864063 -798.508480246301 -0.011823688174 -798.514437486552 -0.005957240250 -798.516063962671 -0.001626476120 -798.516094042194 -0.000030079523 -798.516104752716 -0.000010710522 -798.516105457950 -0.000000705234 -798.516105511707 -0.000000053757 -798.516105525033 -0.000000013326 -798.516105528202 -0.000000003169 -798.516105528356 -0.000000000155 -798.516105528332 0.000000000024 -798.516105528 14 7.863537434243e+02 -4.601675764819e+03 1.642112277591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 939524096 MDV= 592566128 LenX= 592566128 LenY= 592513246 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.92446721e-01 1.63210364e-01 -6.80673081e-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 8 7 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 1 0.015810961 0.014975982 0.003267369 -0.014396684 0.011096875 0.009808253 0.004382537 -0.015174360 -0.005727840 0.018970085 -0.001560658 0.001993102 0.004530000 0.004189241 0.001204258 -0.000459036 -0.001982271 0.005408467 -0.013664545 -0.009804872 -0.004627271 -0.018296564 0.002111028 0.001136212 -0.001022089 0.010129556 0.002032154 -0.003796358 0.016750223 0.003993753 0.012396136 -0.002150903 0.000341973 -0.010020713 -0.017705340 -0.015649353 -0.019474027 0.005951874 0.000334969 0.008113418 -0.015213063 -0.003497490 0.018251524 -0.006749246 -0.000615002 0.001578647 -0.006538816 -0.006043033 0.002761281 0.005456420 0.003578100 -0.003677022 -0.004765966 -0.007925483 -0.004591837 0.005425980 0.007850218 -0.010910351 0.002268311 0.000608344 0.000469602 -0.001867320 -0.008756141 0.002226208 -0.001489250 0.000008727 0.004061956 0.001869916 0.000817609 0.002380210 0.001947158 0.002739560 0.001416459 -0.000742324 0.004874225 -0.001977992 0.000074412 -0.000074708 0.004197915 0.000198753 0.000514259 0.000542840 -0.003690490 -0.000926330 0.002539581 -0.000961607 -0.000807437 0.002553439 0.001203902 0.002957311 0.004966334 0.005289327 0.001299610 -0.002671348 -0.001552575 -0.003635260 -0.002277332 0.002216722 0.003590903 -0.004913236 0.000793380 -0.000074026 0.019474027 0.007291187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.526827279060 -798.526846965385 -0.000019686325 -798.526846719732 0.000000245653 -798.526847089268 -0.000000369536 -798.526847106894 -0.000000017626 -798.526847110909 -0.000000004015 -798.526847111046 -0.000000000137 -798.526847111071 -0.000000000025 -798.526847111061 0.000000000010 -798.526847111 9 7.856244122272e+02 -4.575533300535e+03 1.629392374371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 939524096 MDV= 592566128 LenX= 592566128 LenY= 592513246 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= 26335 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780190 -13.999209 -9.988730 -9.970263 -9.954698 -9.949927 -9.942484 -9.935030 -9.923150 -9.921918 -9.919920 -9.918236 -9.917135 -9.914077 -9.909159 -9.909103 -9.908251 -9.906355 -9.901083 -0.954184 -0.873683 -0.789570 -0.776223 -0.770491 -0.752389 -0.709780 -0.686711 -0.680390 -0.672701 -0.667423 -0.603965 -0.587009 -0.578280 -0.546512 -0.540993 -0.524866 -0.497447 -0.481873 -0.470663 -0.457664 -0.440782 -0.435503 -0.416863 -0.411597 -0.405436 -0.395405 -0.394191 -0.386480 -0.378908 -0.374027 -0.372286 -0.367430 -0.345261 -0.335910 -0.328371 -0.319656 -0.308852 -0.308209 -0.300687 -0.298630 -0.279599 -0.265883 -0.259254 -0.253887 -0.242174 -0.227524 -0.222408 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0.915323 0.933194 0.943139 0.953163 0.956824 0.968000 0.991131 0.996720 1.000999 1.012788 1.026201 1.040820 1.052515 1.099454 1.125486 1.130497 1.146130 1.154963 1.166711 1.195167 1.222133 1.226851 1.258884 1.289062 1.306270 1.324506 1.353263 1.450260 1.474547 1.496231 1.511570 1.708707 6.581941 22.272018 22.413904 22.484350 22.517361 22.540971 22.558472 22.563576 22.598623 22.610995 22.623508 22.675360 22.684013 22.698288 22.728356 22.761817 22.777439 22.796832 31.570833 41.506010 29.118011 22.044964 15.958814 15.957323 15.953889 15.953308 15.953193 15.952583 15.953989 15.955591 15.955695 15.953812 15.951859 15.953946 15.955459 15.954674 15.955726 15.955629 15.954159 2.488589 1.794630 1.529109 1.447986 1.254967 1.260693 1.616360 1.568960 1.513506 1.598056 1.690054 1.524999 1.551499 1.492734 1.486195 1.513749 1.510642 1.297926 1.422606 1.217918 1.412034 1.301936 1.173955 1.312908 1.357928 1.308799 1.276667 1.250045 1.444026 1.321827 1.115115 1.242653 1.336536 1.205117 0.966888 1.503071 1.493635 1.193701 1.450202 1.785152 1.513765 1.234420 0.840239 0.757787 1.172435 2.095835 1.135892 1.218175 1.853738 1.363926 1.504234 1.393201 1.392098 1.385104 1.536658 1.534370 0.805273 0.454097 1.337854 1.061350 1.018808 1.240159 1.188771 1.517788 1.394999 1.280193 1.368667 1.179440 1.276475 1.625974 1.416028 1.191066 1.348243 1.170375 1.347080 1.443787 1.571768 1.308239 1.231364 1.598176 1.744839 1.306981 0.998990 1.561542 1.282038 1.296424 1.347091 1.306035 1.604944 1.484765 1.348918 1.525857 1.454712 1.456671 1.301898 1.499716 1.536452 1.693739 1.750672 1.929594 1.483056 1.601826 1.506403 1.648989 1.672685 1.991322 1.899091 1.607653 1.510183 1.883135 1.661641 1.677220 1.831251 1.500951 1.792348 1.731195 1.646129 2.253833 1.801391 1.920192 1.928232 2.043905 1.816640 1.589821 1.323661 2.298341 1.647053 1.675050 1.903854 1.713134 1.689302 1.841692 2.001083 2.531918 2.100533 2.396968 1.861418 2.149513 2.157889 2.784436 3.043056 2.370971 2.353866 3.089534 2.044976 2.397138 2.953483 2.259555 2.109339 2.420990 2.511651 2.038484 2.649824 2.382553 2.377640 2.507527 3.141973 2.915270 2.757539 2.759150 2.930188 2.943772 2.920739 2.838599 2.926152 2.841095 2.833861 2.961011 2.627557 2.797081 3.083530 2.852565 2.707062 2.704434 2.639277 2.689773 2.833476 2.680516 2.765625 2.997154 2.953756 2.781007 3.016753 2.745978 2.920414 2.859156 2.959187 3.439321 3.568830 4.881266 3.114476 57.407700 57.407654 57.410090 57.405680 57.410761 57.405746 57.400436 57.393047 57.401069 57.399328 57.399297 57.398851 57.405372 57.395043 57.390850 57.382102 57.384569 80.068466 105.847484 7.856244122272D+02 PT2759.600S 2018-01-10T03:21:46.000+01:00 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 Br O N 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 H 0.012475 -0.459170 -0.019067 0.394172 0.242198 -0.196518 -0.122642 -0.458705 -0.000293 -0.380464 0.353648 -0.754253 -0.326676 -0.275656 -0.222351 -0.398536 -0.399627 -0.229839 -0.242202 -0.239021 0.249889 0.302565 0.236791 0.308630 0.311619 0.269193 0.234338 0.237458 0.260579 0.253935 0.363459 0.230644 0.230812 0.232614 0.00000 -9.94993 -9.94248 -9.93503 -9.92315 -9.92192 -9.91992 -9.91824 -9.91713 -9.91408 -9.90916 -9.90910 -9.90825 -9.90636 -9.90108 -0.95418 -0.87368 -0.78957 -0.77622 -0.77049 -0.75239 -0.70978 -0.68671 -0.68039 -0.67270 -0.66742 -0.60397 -0.58701 -0.57828 -0.54651 -0.54099 -0.52487 -0.49745 -0.48187 -0.47066 -0.45766 -0.44078 -0.43550 -0.41686 -0.41160 -0.40544 -0.39540 -0.39419 -0.38648 -0.37891 -0.37403 -0.37229 -0.36743 -0.34526 -0.33591 -0.32837 -0.31966 -0.30885 -0.30821 -0.30069 -0.29863 -0.27960 -0.26588 -0.25925 -0.25389 -0.24217 -0.22752 -0.22241 -0.20970 -0.20659 -0.10055 -0.07323 -0.06586 -0.03828 -0.03066 -0.01468 0.01900 0.02693 0.03441 0.04451 0.05861 0.08370 0.09535 0.09957 0.10493 0.11192 0.12352 0.12586 0.13115 0.13279 0.13514 0.13713 0.14298 0.15024 0.15423 0.15856 0.17552 0.17915 0.19355 0.19765 0.20651 0.20989 0.21695 0.22313 0.22749 0.23550 0.25289 0.25444 0.25995 0.26775 0.27103 0.27622 0.27847 0.28598 0.28965 0.29112 0.30084 0.31975 0.32103 0.32733 0.33222 0.33554 0.33975 0.34815 0.35158 0.35671 0.36111 0.36661 0.37323 0.37736 0.37947 0.38503 0.38961 0.39334 0.40066 0.40197 0.40692 0.41251 0.41776 0.42230 0.42693 0.43236 0.43744 0.44583 0.45105 0.45221 0.46997 0.47300 0.48227 0.49652 0.50635 0.52697 0.53245 0.54391 0.55927 0.57120 0.57430 0.58629 0.58961 0.61326 0.61859 0.62837 0.62957 0.65005 0.65729 0.68266 0.68561 0.69357 0.69894 0.71336 0.73920 0.76758 0.77718 0.81512 0.84124 0.85942 0.89666 0.90461 0.91532 0.93319 0.94314 0.95316 0.95682 0.96800 0.99113 0.99672 1.00100 1.01279 1.02620 1.04082 1.05251 1.09945 1.12549 1.13050 1.14613 1.15496 1.16671 1.19517 1.22213 1.22685 1.25888 1.28906 1.30627 1.32451 1.35326 1.45026 1.47455 1.49623 1.51157 1.70871 6.58194 22.27202 22.41390 22.48435 22.51736 22.54097 22.55847 22.56358 22.59862 22.61099 22.62351 22.67536 22.68401 22.69829 22.72836 22.76182 22.77744 22.79683 31.57083 41.50601 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 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-0.16460 1.51252 1.93240 0.22275 -1.39064 0.03144 -1.50014 0.85536 -0.00294 -0.01582 -0.04553 -0.06310 -0.03939 -0.04530 0.08570 -0.01415 0.02184 -0.01233 -0.03712 -0.01022 -0.00339 0.01911 0.04279 -0.08306 0.00578 0.01985 -0.00263 -0.00585 -0.00017 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 C 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 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 34 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 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 C 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 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|34 H 1S|2S 1.21424 0.76910 1.17152 1.15920 1.32307 0.39688 0.38253 0.53795 0.02314 0.02465 0.02223 1.13234 0.85946 0.94303 0.92786 1.14295 1.04254 1.25549 0.41485 0.27104 0.46926 1.15973 0.83026 0.88226 0.77328 1.01023 1.04180 0.87720 0.06037 0.14233 0.27503 1.17438 0.81378 0.75278 0.42073 0.92615 0.88176 0.77943 -0.12963 -0.16120 0.16582 1.17431 0.81374 0.74942 0.48177 0.91978 0.89593 0.80108 -0.15564 -0.10023 0.16854 1.17440 0.81397 0.73686 0.62476 0.88301 0.82164 0.85474 0.13249 0.04216 0.09855 1.17437 0.81377 0.76384 0.40876 0.86555 0.91762 0.79813 0.16092 0.01443 0.18827 1.17432 0.81384 0.74658 0.60052 0.92063 0.93472 0.77648 0.03536 0.21100 0.21652 1.17440 0.81377 0.76703 0.41748 0.92869 0.86370 0.77160 -0.05568 0.06894 0.21882 1.17435 0.81399 0.74944 0.56295 0.91523 0.91523 0.79139 0.08902 0.13136 0.24457 1.17437 0.81381 0.75468 0.45928 0.89834 0.88696 0.81463 -0.09857 -0.12782 0.08619 1.17452 0.81404 0.73314 0.82187 0.84212 0.82560 0.90559 0.23762 0.22920 0.14135 1.17440 0.81398 0.75622 0.55045 0.93832 0.90088 0.76778 0.03921 0.15685 0.22316 1.17441 0.81410 0.75397 0.54734 0.93858 0.89474 0.77024 0.15124 0.01729 0.20841 1.17442 0.81413 0.75557 0.54526 0.91770 0.91378 0.77247 -0.02073 0.13528 0.22286 1.17439 0.81398 0.75457 0.55725 0.92311 0.89447 0.79020 0.04641 0.20221 0.21226 1.17438 0.81400 0.75134 0.56335 0.92728 0.88150 0.80438 0.06430 0.17306 0.21861 1.17441 0.81412 0.75398 0.53372 0.92411 0.88200 0.79953 0.02855 0.11105 0.20996 1.17441 0.81410 0.75330 0.53290 0.91614 0.88781 0.80225 0.01810 0.14925 0.20244 1.17443 0.81414 0.75709 0.53219 0.93794 0.86965 0.78969 0.14836 0.04418 0.17028 0.51351 0.24101 0.51076 0.21249 0.51726 0.25230 0.50928 0.18239 0.50633 0.18263 0.51226 0.22230 0.51560 0.25265 0.51512 0.25007 0.51087 0.20929 0.51850 0.25526 0.48012 0.15943 0.51606 0.25708 0.51614 0.25736 0.51582 0.25476 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 Br O N 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 H -0.024505 -0.458817 -0.052493 0.376009 0.251286 -0.182608 -0.105669 -0.429960 0.031250 -0.387542 0.338136 -0.725050 -0.321248 -0.270306 -0.230728 -0.368839 -0.372188 -0.231432 -0.250702 -0.237947 0.245477 0.276756 0.230442 0.308336 0.311038 0.265443 0.231748 0.234817 0.279844 0.226243 0.360443 0.226855 0.226500 0.229411 0.00000 4.27913195e-01 -2.72219576e-02 -1.55455262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0876 -0.0692 -0.3951 1.1593 -111.8883 -120.9535 -129.3424 -8.2546 1.1431 6.3734 8.8398 -0.2254 -8.6144 -8.2546 1.1431 6.3734 -185.0639 -150.7609 3.6853 -47.6512 -71.9353 1.9237 -36.0404 -35.5421 -1.2860 -0.4797 -6610.5372 -3307.7031 -478.1278 -717.7192 15.0648 -617.5724 -176.7379 -38.2747 -323.6196 -1733.8809 -1305.9339 -617.9981 19.1884 -8.1982 -134.2832 0 -798.5268471 3.949E-9 3.802E-5 6.5721711,-0.1676099,-6.4045613,-6.137087,0.8498674,4.7385008 C01 [X(C17H14Br1N1O1)] 0.4279132 -0.027222 -0.1554553 @ -0.000039508 -0.000042287 -0.000004632 -0.000062579 0.000048521 -0.000018265 -0.000098827 -0.000024443 -0.000006334 0.000080891 0.000031251 0.000027123 -0.000016574 -0.000004202 -0.000029998 -0.000032902 -0.000152997 -0.000024311 0.000110614 -0.000062116 0.000023999 -0.000034600 -0.000013279 0.000025580 0.000074326 0.000018998 -0.000040425 -0.000060953 0.000062091 0.000022915 -0.000030733 0.000017463 0.000005593 0.000065602 0.000108942 -0.000079985 -0.000034153 0.000059506 0.000005389 -0.000036626 -0.000074523 -0.000021202 0.000073468 0.000015017 0.000004607 0.000038060 0.000004683 0.000021645 -0.000067107 0.000012783 0.000007568 -0.000027542 0.000007520 0.000012762 0.000028007 -0.000002319 -0.000002798 0.000026617 -0.000019720 -0.000010251 0.000020631 0.000026169 0.000003507 0.000002049 -0.000007886 -0.000009931 0.000012549 -0.000020155 -0.000000909 -0.000003184 -0.000003608 0.000016631 -0.000011715 -0.000009690 0.000018848 -0.000013127 0.000001971 0.000003049 0.000003731 0.000013016 -0.000000724 -0.000013773 0.000003133 0.000010601 -0.000015219 0.000001624 0.000008690 0.000013207 -0.000007633 -0.000002376 0.000046270 0.000005610 0.000025401 0.000000643 0.000009513 0.000000875 0.000003606 -0.000004752 -0.000000243 -0.000001150 0.000001800 0.000007605 314.09199999999976 AuxInfo=1/0/N:20,18,19,14,15,16,17,10,13,8,12,11,5,4,7,9,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:34BrON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s4;s3s8;s5;s9;s1s6;s7;s10;s13s14;s11;s11;s16;s17;s18s19;s6;s8;s10;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000237403 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.09199999999976 0 1 AuxInfo=1/0/N:20,18,19,14,15,16,17,10,13,8,12,11,5,4,7,9,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:34BrON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s4;s3s8;s5;s9;s1s6;s7;s10;s13s14;s11;s11;s16;s17;s18s19;s6;s8;s10;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30420.inp" -scrdir="/scratch/" chk=000237403-Freq.chk nprocshared=4 mem=3GB #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 000237403 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 79 16 14 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 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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 (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| 0.000257 0.000067 0.094028 0.025204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.840196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.9896815082 229 531 229 69 69 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 34 34 34 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 0 314.09199999999976 AuxInfo=1/0/N:20,18,19,14,15,16,17,10,13,8,12,11,5,4,7,9,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:34BrON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s4;s3s8;s5;s9;s1s6;s7;s10;s13s14;s11;s11;s16;s17;s18s19;s6;s8;s10;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.318666 0.000000 7.058880 5.025083 0.000000 4.333402 2.420869 2.858088 0.000000 5.068734 3.763491 2.492542 1.443533 0.000000 2.953448 1.461458 4.383695 1.526840 2.583788 0.000000 6.426844 4.864807 1.383260 2.463953 1.451233 3.883050 0.000000 5.232973 2.720528 2.438284 1.393244 2.446327 2.529194 2.775132 0.000000 6.560504 4.150342 1.356014 2.462282 2.832010 3.861523 2.359336 1.439616 0.000000 4.924178 4.429227 3.770450 2.547756 1.433339 3.045266 2.481224 3.790352 4.261578 0.000000 7.678390 5.053345 2.430563 3.833934 4.324456 5.087335 3.709801 2.559249 1.492703 5.752738 0.000000 2.042840 2.474603 5.060945 2.492419 3.235505 1.542265 4.490249 3.410958 4.628839 3.437142 5.818935 0.000000 7.399979 6.180605 2.408843 3.780583 2.489005 5.070713 1.432983 4.207980 3.652483 2.840288 4.836545 5.544938 0.000000 6.133324 5.819068 4.227330 3.810779 2.461386 4.442656 2.845385 4.905129 5.059892 1.398091 6.500884 4.719323 2.449714 0.000000 7.279122 6.575864 3.694463 4.297358 2.856084 5.294493 2.458322 5.075561 4.815975 2.455262 6.115311 5.639972 1.396100 1.430435 0.000000 8.917810 6.436407 2.814525 4.974658 5.158213 6.339888 4.195088 3.834460 2.517090 6.527939 1.422772 6.982843 4.994304 7.034336 6.371971 0.000000 7.773810 4.921902 3.740387 4.401541 5.236231 5.353418 4.903319 3.011175 2.551603 6.658115 1.422182 6.122769 6.137776 7.575479 7.352613 2.444578 0.000000 10.047170 7.460382 4.221012 6.254177 6.543526 7.539912 5.602221 5.014825 3.817921 7.926286 2.461916 8.171974 6.355492 8.440158 7.743402 1.408638 2.822304 0.000000 9.050395 6.203794 4.888537 5.811062 6.607256 6.734318 6.152058 4.419560 3.842347 8.035962 2.462418 7.453635 7.289726 8.898072 8.569993 2.821021 1.411343 2.443658 0.000000 10.113323 7.368254 5.088434 6.613250 7.174026 7.716843 6.451465 5.258126 4.343284 8.599877 2.850881 8.384788 7.390299 9.286907 8.748293 2.449395 2.450491 1.415831 1.413744 0.000000 3.054702 2.115752 4.906301 2.173961 2.779486 1.109851 4.181982 3.352750 4.577433 2.787449 5.877438 2.174381 5.186732 4.133502 5.171181 7.089021 6.203216 8.330353 7.593224 8.557741 0.000000 5.120879 2.295108 3.423940 2.135044 3.427861 2.692580 3.865892 1.090790 2.211897 4.675273 2.807569 3.543876 5.298678 5.882025 6.144143 4.208349 2.710348 5.178617 4.058824 5.125800 3.614527 0.000000 4.119345 4.118208 4.679803 2.815551 2.199129 2.717777 3.481130 4.193216 4.951814 1.096239 6.434206 2.999689 3.936221 2.155291 3.442961 7.348011 7.177831 8.723586 8.583071 9.278977 2.186950 4.900423 0.000000 2.557191 3.446522 5.008262 2.768909 2.997595 2.219482 4.218578 3.860496 4.864265 2.876106 6.164698 1.099116 5.047973 3.989909 4.958215 7.186596 6.684914 8.450194 8.031007 8.829950 2.563135 4.248135 2.466117 0.000000 2.559363 2.687791 5.068640 2.817066 3.721834 2.196872 4.753057 3.318151 4.473958 4.205656 5.472011 1.100159 5.892501 5.442102 6.180096 6.621888 5.668560 7.713861 6.916218 7.848810 3.097636 3.274424 3.958228 1.818081 0.000000 8.405922 7.026818 2.588199 4.628527 3.464922 6.013380 2.165647 4.799950 3.941691 3.934072 4.860437 6.495152 1.094190 3.456361 2.183077 4.702897 6.243680 5.971077 7.247933 7.139821 6.199535 5.869341 5.030109 6.027580 6.736583 0.000000 6.378424 6.496789 5.322343 4.706282 3.453345 5.092936 3.940719 5.893109 6.136460 2.163799 7.587450 5.246547 3.436368 1.095412 2.189832 8.128152 8.636141 9.533350 9.971944 10.380485 4.617944 6.823204 2.476846 4.430441 6.064564 4.359590 0.000000 8.225985 7.661282 4.572681 5.392686 3.951355 6.364857 3.452773 6.141438 5.781261 3.440945 7.001530 6.653180 2.165232 2.189848 1.095358 7.103552 8.290919 8.430176 9.453669 9.522862 6.188594 7.217666 4.336127 5.901614 7.198716 2.527467 2.513601 0.000000 9.081603 6.821548 2.425084 5.027561 4.901485 6.492774 3.720409 4.113216 2.686875 6.169807 2.162259 7.077239 4.255388 6.476300 5.648643 1.093874 3.426095 2.187167 3.914654 3.449038 7.162030 4.719707 7.090943 7.115208 6.805324 3.804357 7.553469 6.278236 0.000000 7.023937 4.058358 4.120170 4.026641 5.098543 4.715642 5.072254 2.694996 2.793226 6.463241 2.192698 5.542150 6.418808 7.528718 7.511419 3.445829 1.094795 3.916772 2.161686 3.432175 5.569173 2.046233 6.827715 6.242754 5.107894 6.696589 8.542576 8.516058 4.339806 0.000000 2.774932 0.993012 5.982806 3.282471 4.539273 2.006852 5.740510 3.691339 5.127253 4.996100 6.003465 2.615391 7.007707 6.390361 7.281413 7.393086 5.785530 8.384727 7.011142 8.225780 2.399899 3.210037 4.490532 3.646282 2.874426 7.900707 6.951029 8.350182 7.792097 4.861597 0.000000 10.996789 8.493099 4.854397 7.144250 7.283371 8.488582 6.203849 5.971891 4.688299 8.616647 3.451385 9.078020 6.759489 8.991285 8.153670 2.172005 3.918122 1.095824 3.438101 2.180678 9.254836 6.217489 9.480638 9.275068 8.625145 6.213266 10.071533 8.729036 2.521620 5.012584 9.427357 0.000000 9.331104 6.447859 5.862204 6.443103 7.383497 7.182283 7.068403 5.065794 4.722442 8.793888 3.451157 7.902212 8.266778 9.743334 9.509784 3.916700 2.173205 3.438709 1.095706 2.179336 8.046437 4.499968 9.248116 8.587122 7.324476 8.282655 10.798857 10.426825 5.010271 2.478731 7.158488 4.346737 0.000000 11.101462 8.346358 6.156346 7.695304 8.269552 8.764139 7.527057 6.330830 5.439028 9.694833 3.946653 9.414256 8.423062 10.367298 9.793120 3.442973 3.443580 2.184494 2.181513 1.095772 9.613917 6.137017 10.373246 9.881563 8.836663 8.113095 11.461764 10.537132 4.358813 4.333679 9.172455 2.516483 2.513621 0.000000 C17H14BrNO 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 0 314.09199999999976 AuxInfo=1/0/N:20,18,19,14,15,16,17,10,13,8,12,11,5,4,7,9,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:34BrON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s4;s3s8;s5;s9;s1s6;s7;s10;s13s14;s11;s11;s16;s17;s18s19;s6;s8;s10;s12;s12;s13;s14;s15;s16;s17;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3642803 0.1397704 0.1041235 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= 10878 NPrTT= 55393 LenC2= 9716 LenP2D= 31461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.24D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -798.279868905418 -798.349717568960 -0.069848663542 -798.506032780993 -0.156315212033 -798.518096306862 -0.012063525869 -798.524645097134 -0.006548790272 -798.526744941933 -0.002099844799 -798.526783887964 -0.000038946031 -798.526801000405 -0.000017112441 -798.526802704788 -0.000001704383 -798.526802806730 -0.000000101943 -798.526802840180 -0.000000033449 -798.526802843033 -0.000000002853 -798.526802843228 -0.000000000196 -798.526802843249 -0.000000000021 -798.526802843 14 7.856244620563e+02 -4.575533415369e+03 1.629392468961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041730. IVT= 179065 IEndB= 179065 NGot= 402653184 MDV= 55694840 LenX= 55694840 LenY= 55641958 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352872958. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 7.65D+02 1.50D+01. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.58D+02 2.45D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.42D-01 6.76D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.01D-04 1.58D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.84D-08 2.35D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 8.01D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.46D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.480 -43.084 273.339 -18.231 -15.294 97.274 588.154 -87.069 566.879 -52.308 -50.226 159.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2715.800S 2018-01-10T03:33:14.000+01:00 -18.78020 -13.99921 -9.98873 -9.97026 -9.95469 -9.94993 -9.94248 -9.93503 -9.92315 -9.92192 -9.91992 -9.91823 -9.91713 -9.91408 -9.90916 -9.90910 -9.90825 -9.90636 -9.90108 -0.95419 -0.87368 -0.78957 -0.77622 -0.77049 -0.75238 -0.70978 -0.68671 -0.68039 -0.67270 -0.66742 -0.60396 -0.58701 -0.57828 -0.54651 -0.54099 -0.52487 -0.49745 -0.48187 -0.47066 -0.45766 -0.44078 -0.43550 -0.41686 -0.41160 -0.40544 -0.39540 -0.39419 -0.38648 -0.37891 -0.37403 -0.37229 -0.36743 -0.34526 -0.33591 -0.32837 -0.31966 -0.30885 -0.30821 -0.30069 -0.29863 -0.27960 -0.26588 -0.25926 -0.25389 -0.24218 -0.22752 -0.22241 -0.20970 -0.20659 -0.10054 -0.07323 -0.06586 -0.03828 -0.03067 -0.01467 0.01900 0.02698 0.03442 0.04452 0.05862 0.08370 0.09535 0.09958 0.10493 0.11192 0.12351 0.12586 0.13115 0.13280 0.13514 0.13713 0.14297 0.15024 0.15424 0.15856 0.17551 0.17914 0.19354 0.19765 0.20651 0.20990 0.21696 0.22313 0.22749 0.23550 0.25290 0.25445 0.25995 0.26774 0.27105 0.27624 0.27847 0.28597 0.28968 0.29111 0.30084 0.31976 0.32104 0.32732 0.33221 0.33553 0.33974 0.34815 0.35158 0.35672 0.36110 0.36660 0.37322 0.37735 0.37948 0.38501 0.38959 0.39335 0.40066 0.40195 0.40693 0.41251 0.41775 0.42227 0.42691 0.43236 0.43742 0.44582 0.45103 0.45220 0.46995 0.47299 0.48224 0.49649 0.50638 0.52696 0.53245 0.54392 0.55924 0.57121 0.57429 0.58628 0.58961 0.61324 0.61857 0.62835 0.62955 0.65005 0.65731 0.68266 0.68561 0.69356 0.69895 0.71336 0.73921 0.76754 0.77716 0.81514 0.84124 0.85942 0.89666 0.90462 0.91532 0.93319 0.94314 0.95317 0.95684 0.96800 0.99116 0.99676 1.00099 1.01280 1.02621 1.04083 1.05253 1.09946 1.12549 1.13052 1.14612 1.15498 1.16674 1.19515 1.22214 1.22687 1.25892 1.28905 1.30630 1.32450 1.35326 1.45027 1.47455 1.49624 1.51160 1.70871 6.58194 22.27202 22.41391 22.48435 22.51737 22.54097 22.55847 22.56358 22.59862 22.61100 22.62351 22.67536 22.68402 22.69829 22.72836 22.76182 22.77744 22.79684 31.57083 41.50600 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 Br O N 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 H -0.024548 -0.458817 -0.052454 0.376060 0.251445 -0.182557 -0.106065 -0.429956 0.031396 -0.387574 0.338068 -0.725045 -0.321162 -0.270327 -0.230674 -0.368813 -0.372228 -0.231468 -0.250720 -0.237892 0.245469 0.276727 0.230453 0.308353 0.311028 0.265425 0.231764 0.234804 0.279835 0.226260 0.360439 0.226875 0.226519 0.229381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N C C C C C C C C C C C C C C C C C -0.024548 -0.098379 -0.052454 0.376060 0.251445 0.062912 -0.106065 -0.153230 0.031396 -0.157121 0.338068 -0.105663 -0.055737 -0.038563 0.004130 -0.088977 -0.145969 -0.004593 -0.024202 -0.008511 0.00000 -3.75293987e-01 2.20558948e-01 -1.35505526e-01 3.25480179e+02 -4.30841644e+01 2.73339356e+02 -1.82309081e+01 -1.52938156e+01 9.72737200e+01 -6.9149 -3.3135 -0.0008 -0.0007 -0.0004 3.7368 20.4959 28.9922 54.2995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4545 28.9053 54.2951 68.0271 81.6267 103.1972 147.9247 168.1309 179.0960 186.4106 232.5247 275.3550 289.9073 315.2061 359.1899 388.5347 401.2919 419.4978 456.8834 466.2682 506.4934 517.2200 539.2681 564.3932 571.9658 608.5061 616.9313 651.3746 684.0769 687.9381 697.9193 758.3310 773.9430 783.8047 798.1558 826.3980 853.0690 854.8764 878.8530 888.3956 926.2253 938.8498 961.2683 965.2399 987.1209 989.4508 996.4772 1007.8881 1012.3232 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