Gaussian 09 GINC-KIMIK2035 CBGUSER 000259906 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 383.9812999999998 0 1 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10922.inp" -scrdir="/scratch/" chk=000259906.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 000259906 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 17 18 19 20 20 20 11 16 19 15 19 27 17 28 29 7 9 21 22 8 11 10 12 10 13 14 15 16 23 17 24 18 25 16 18 26 20 30 31 32 1.891 1.895 1.2111 1.4267 1.4169 1.0203 1.4073 1.008 1.0082 1.5064 1.5122 1.1086 1.1092 1.4385 1.3774 1.4632 1.3889 1.4301 1.3802 1.3906 1.4139 1.4025 1.0898 1.4213 1.0844 1.3976 1.0896 1.3976 1.4127 1.0862 1.5028 1.0982 1.1031 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 17 17 28 7 7 7 9 9 21 6 6 8 7 7 10 6 6 10 8 8 9 1 1 7 8 8 16 9 9 17 10 10 18 4 4 11 2 2 12 5 5 13 14 14 17 3 3 4 19 19 19 30 30 31 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 27 27 28 29 29 9 21 22 21 22 22 8 11 11 10 12 12 10 13 13 9 14 14 7 15 15 16 23 23 17 24 24 18 25 25 11 16 16 12 15 15 13 18 18 17 26 26 4 20 20 30 31 32 31 32 32 122.5319 116.3068 120.9068 117.6799 117.6516 113.3313 102.8992 111.8767 111.6864 112.2026 112.1939 106.1385 110.4291 129.8236 119.746 107.8835 121.1792 130.9372 110.2036 128.3456 121.4503 108.5845 131.2099 120.2055 124.6907 115.8403 119.4686 117.9343 121.3071 120.7585 117.8087 121.3533 120.8323 119.23 120.6368 120.133 119.2487 120.7259 120.0113 122.7631 115.5831 121.6467 119.2072 119.7164 120.987 120.3156 119.5479 120.1317 121.7708 124.8429 113.3862 112.3196 109.6355 112.4991 106.9554 108.1771 106.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 27 27 15 15 27 27 28 28 29 29 9 9 21 21 22 22 7 7 21 21 22 22 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 1 1 7 7 8 8 23 23 9 9 24 24 10 10 25 25 4 4 11 11 5 5 13 13 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 11 16 11 16 3 20 3 20 13 18 13 18 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 1 15 1 15 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 4 16 4 16 2 15 2 15 5 18 5 18 17 26 17 26 2 12 2 12 14 26 14 26 30 31 32 30 31 32 114.2299 -67.1326 -60.0173 118.6201 -1.3677 178.7421 172.6209 -7.2693 -21.3058 162.0966 -162.5419 20.8605 0.0394 -179.5267 -120.6048 59.8292 120.5776 -58.9884 -0.0718 179.6791 120.3487 -59.9003 -120.2611 59.4898 0.0054 179.9019 179.6216 -0.482 -0.0891 179.6712 -179.6208 0.1396 -0.0518 -179.9451 -179.9345 0.1722 -0.1234 179.9707 179.7461 -0.1598 0.0787 179.9858 -179.6923 0.2148 179.8506 0.7123 -0.4234 -179.5617 179.7121 -0.1217 -0.1709 179.9953 -0.7735 -179.4208 179.4454 0.7981 -177.9016 1.0857 2.0049 -179.0079 -175.9456 0.6075 3.1975 179.7505 0.3555 179.5579 -179.8098 -0.6074 -1.0137 179.9305 177.6134 -1.4425 175.9523 -3.2454 -0.5834 -179.7811 120.2454 1.483 -117.4079 -59.8683 -178.6307 62.4783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 10153 NPrTT= 51147 LenC2= 8859 LenP2D= 28925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 226 RedAO= T EigKep= 1.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00312 0.00520 0.00873 0.01267 0.01348 0.01487 0.01518 0.01595 0.01611 0.01691 0.01781 0.01819 0.01879 0.01968 0.02025 0.02057 0.02106 0.02149 0.02168 0.02170 0.02176 0.02207 0.02433 0.04089 0.04874 0.06758 0.07094 0.07185 0.08518 0.09296 0.15082 0.15665 0.15767 0.15908 0.15989 0.15999 0.16002 0.16008 0.16088 0.17031 0.17499 0.18550 0.20476 0.21889 0.22445 0.23249 0.23603 0.23863 0.24367 0.24650 0.24907 0.24991 0.25018 0.25035 0.25160 0.26167 0.28691 0.30427 0.30834 0.31331 0.32685 0.32748 0.33585 0.33825 0.34065 0.34851 0.34941 0.35302 0.35546 0.35600 0.35967 0.38552 0.40266 0.40925 0.41619 0.41970 0.42937 0.43622 0.44249 0.44478 0.44576 0.46059 0.46289 0.46478 0.47144 0.48362 0.48880 0.50280 0.88817 RFO step: Lambda=-2.47590432D-08. 1 2 3 0.00107683 0.00000195 0.00000000 0.00000202 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.71665 3.69433 2.38035 2.69175 2.65641 1.93231 2.63539 1.91942 1.91943 2.87280 2.88227 2.09300 2.09286 2.70506 2.63803 2.77556 2.66593 2.70025 2.64495 2.67024 2.69898 2.66294 2.06561 2.70086 2.07315 2.65890 2.07085 2.69133 2.70288 2.07258 2.88410 2.08910 2.08063 2.08733 2.16077 2.05159 2.05452 2.11103 2.10911 2.06299 1.79293 1.94825 1.94666 1.96173 1.96117 1.85573 1.92318 2.27978 2.08010 1.89207 2.10485 2.28622 1.91944 2.24789 2.11585 1.89715 2.29582 2.09021 2.07615 2.07612 2.13091 2.07040 2.11845 2.09416 2.08010 2.11202 2.09107 2.08506 2.11103 2.08709 2.10915 2.13463 2.03930 2.05244 2.09022 2.13988 2.10191 2.09691 2.08436 2.11079 2.09283 2.07956 2.14131 2.14952 1.99197 1.90446 1.89940 1.97814 1.88148 1.89008 1.90796 1.98530 -1.17203 -0.95840 2.16746 0.02542 3.13827 2.96881 -0.20152 -0.00597 3.13534 -3.13628 0.00503 0.00084 -3.12390 -2.10489 1.05356 2.10511 -1.01963 -0.00056 3.13909 2.09587 -1.04767 -2.09481 1.04484 -0.00082 3.13206 3.12613 -0.02419 -0.00247 3.13515 -3.12595 0.01168 0.00044 -3.13901 -3.13121 0.01253 0.00173 -3.11977 3.13235 0.01086 0.00011 3.13985 -3.13972 0.00002 -3.14000 0.00056 -0.00054 3.14002 3.13980 0.00082 0.00055 -3.13843 0.00328 -3.12341 -3.13435 0.02215 -3.06841 0.03448 0.05338 -3.12692 -3.14140 0.00048 0.00122 -3.14009 -0.00061 -3.14047 3.13841 -0.00145 -0.07029 3.11082 3.05616 -0.04592 -3.14122 -0.00135 0.00010 3.13997 1.43283 -0.61600 -2.74277 -1.67987 2.55449 0.42771 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00008 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00007 -0.00009 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00015 -0.00012 0.00020 0.00005 -0.00026 0.00013 -0.00012 0.00001 -0.00005 -0.00006 -0.00044 -0.00044 -0.00026 -0.00008 0.00012 0.00030 -0.00038 -0.00030 0.00028 0.00036 0.00009 0.00000 0.00008 -0.00001 0.00009 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00012 -0.00002 -0.00004 0.00006 0.00009 0.00007 0.00000 -0.00002 0.00010 0.00006 -0.00002 -0.00006 -0.00003 -0.00014 0.00010 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00004 0.00000 -0.00001 -0.00007 -0.00006 -0.00005 -0.00004 -0.00028 -0.00004 -0.00017 0.00008 0.00009 0.00001 0.00008 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00033 0.00008 0.00032 0.00007 -0.00009 -0.00007 -0.00002 0.00001 0.00226 0.00196 0.00208 0.00209 0.00179 0.00190 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00005 0.00006 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00009 -0.00006 0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00002 0.00005 -0.00008 0.00013 -0.00005 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00015 0.00011 -0.00014 -0.00012 0.00028 -0.00011 0.00008 0.00000 0.00077 0.00083 0.00087 0.00093 0.00027 -0.00002 0.00017 -0.00013 0.00034 0.00053 -0.00055 -0.00036 0.00014 0.00012 0.00012 0.00010 0.00012 0.00011 -0.00004 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0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00001 0.00002 -0.00004 0.00001 0.00071 0.00077 0.00043 0.00049 0.00001 -0.00011 0.00029 0.00017 -0.00003 0.00024 -0.00027 0.00000 0.00023 0.00013 0.00020 0.00009 0.00021 0.00010 -0.00007 -0.00011 -0.00001 -0.00005 -0.00004 -0.00007 -0.00031 -0.00015 -0.00022 -0.00006 0.00006 0.00017 -0.00005 0.00006 0.00026 0.00018 0.00008 0.00000 0.00000 -0.00010 0.00020 0.00010 -0.00011 -0.00004 -0.00008 0.00000 0.00008 0.00007 0.00004 0.00003 0.00010 0.00001 0.00001 -0.00009 0.00017 0.00012 0.00006 0.00001 -0.00012 0.00006 -0.00002 0.00016 0.00017 -0.00009 0.00019 -0.00008 -0.00006 -0.00010 0.00003 -0.00001 0.00006 -0.00012 0.00012 -0.00007 -0.00016 -0.00012 0.00010 0.00014 0.00320 0.00318 0.00320 0.00332 0.00329 0.00332 3.71667 3.69432 2.38031 2.69177 2.65643 1.93234 2.63533 1.91938 1.91940 2.87280 2.88227 2.09301 2.09286 2.70508 2.63803 2.77556 2.66589 2.70025 2.64496 2.67024 2.69903 2.66295 2.06562 2.70089 2.07315 2.65892 2.07085 2.69137 2.70287 2.07257 2.88402 2.08914 2.08061 2.08733 2.16076 2.05160 2.05456 2.11101 2.10910 2.06302 1.79295 1.94829 1.94662 1.96173 1.96116 1.85572 1.92317 2.27977 2.08013 1.89207 2.10485 2.28622 1.91944 2.24789 2.11585 1.89715 2.29582 2.09021 2.07618 2.07614 2.13087 2.07042 2.11843 2.09416 2.08009 2.11202 2.09107 2.08507 2.11102 2.08709 2.10912 2.13464 2.03932 2.05244 2.09026 2.13985 2.10190 2.09690 2.08438 2.11077 2.09284 2.07958 2.14132 2.14953 1.99196 1.90452 1.89934 1.97815 1.88150 1.89004 1.90797 1.98601 -1.17126 -0.95797 2.16795 0.02544 3.13817 2.96910 -0.20135 -0.00600 3.13558 -3.13655 0.00503 0.00107 -3.12377 -2.10469 1.05365 2.10532 -1.01953 -0.00064 3.13898 2.09585 -1.04772 -2.09485 1.04477 -0.00113 3.13190 3.12591 -0.02425 -0.00241 3.13532 -3.12600 0.01173 0.00070 -3.13883 -3.13113 0.01253 0.00173 -3.11987 3.13255 0.01096 0.00000 3.13981 -3.13979 0.00002 -3.13991 0.00063 -0.00049 3.14005 3.13991 0.00082 0.00057 -3.13852 0.00345 -3.12329 -3.13428 0.02216 -3.06853 0.03454 0.05335 -3.12676 -3.14122 0.00038 0.00141 -3.14017 -0.00067 -3.14057 3.13844 -0.00145 -0.07023 3.11069 3.05628 -0.04599 -3.14138 -0.00147 0.00020 3.14011 1.43603 -0.61282 -2.73957 -1.67655 2.55778 0.43103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007537 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.936017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 17 18 19 20 20 20 11 16 19 15 19 27 17 28 29 7 9 21 22 8 11 10 12 10 13 14 15 16 23 17 24 18 25 16 18 26 20 30 31 32 1.9668 1.955 1.2596 1.4244 1.4057 1.0225 1.3946 1.0157 1.0157 1.5202 1.5252 1.1076 1.1075 1.4315 1.396 1.4688 1.4107 1.4289 1.3996 1.413 1.4282 1.4092 1.0931 1.4292 1.0971 1.407 1.0958 1.4242 1.4303 1.0968 1.5262 1.1055 1.101 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 19 17 17 28 7 7 7 9 9 21 6 6 8 7 7 10 6 6 10 8 8 9 1 1 7 8 8 16 9 9 17 10 10 18 4 4 11 2 2 12 5 5 13 14 14 17 3 3 4 19 19 19 30 30 31 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 27 27 28 29 29 9 21 22 21 22 22 8 11 11 10 12 12 10 13 13 9 14 14 7 15 15 16 23 23 17 24 24 18 25 25 11 16 16 12 15 15 13 18 18 17 26 26 4 20 20 30 31 32 31 32 32 123.8029 117.5473 117.7151 120.9529 120.8432 118.2008 102.7275 111.6266 111.5351 112.3989 112.3667 106.3256 110.1902 130.622 119.1812 108.4076 120.5992 130.9909 109.976 128.7947 121.2293 108.6988 131.5409 119.7601 118.9549 118.9527 122.092 118.6252 121.378 119.9867 119.181 121.0096 119.8093 119.4651 120.9533 119.5814 120.8455 122.3055 116.8432 117.5962 119.7606 122.6062 120.4307 120.1441 119.4252 120.9393 119.9103 119.1503 122.688 123.1587 114.1316 109.1173 108.8279 113.339 107.8009 108.2939 109.3178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 27 27 15 15 27 27 28 28 29 29 9 9 21 21 22 22 7 7 21 21 22 22 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 1 1 7 7 8 8 23 23 9 9 24 24 10 10 25 25 4 4 11 11 5 5 13 13 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 15 15 15 15 19 19 19 19 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 11 16 11 16 3 20 3 20 13 18 13 18 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 1 15 1 15 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 4 16 4 16 2 15 2 15 5 18 5 18 17 26 17 26 2 12 2 12 14 26 14 26 30 31 32 30 31 113.7492 -67.1524 -54.9123 124.1861 1.4567 179.8098 170.1005 -11.5463 -0.3421 179.6418 -179.6955 0.2883 0.048 -178.9864 -120.6011 60.3645 120.6137 -58.4207 -0.0323 179.8566 120.0843 -60.0268 -120.024 59.865 -0.0467 179.4536 179.1139 -1.3859 -0.1416 179.631 -179.1036 0.669 0.0251 -179.8518 -179.4051 0.718 0.0989 -178.7497 179.4707 0.6222 0.0061 179.9 -179.8926 0.0013 -179.9086 0.0319 -0.0307 179.9098 179.8974 0.0468 0.0317 -179.8189 0.1878 -178.9581 -179.5848 1.2693 -175.8068 1.9754 3.0582 -179.1596 -179.9888 0.0272 0.07 -179.914 -0.035 -179.9355 179.8177 -0.0828 -4.0275 178.2367 175.105 -2.6309 -179.9785 -0.0772 0.0056 179.9068 82.0951 -35.2941 -157.1494 -96.2493 146.3615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 383.9812999999998 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562241 0.000000 4.427116 3.165883 0.000000 2.970616 2.984297 2.298131 0.000000 8.478682 9.653444 10.377787 9.687031 0.000000 3.441440 6.174518 6.117712 5.060325 5.038458 0.000000 2.904778 4.681345 4.796366 3.708024 6.031515 1.506394 0.000000 4.230010 4.175020 5.010445 4.213438 5.635103 2.418921 1.438484 0.000000 4.888023 6.516706 6.921799 6.055514 3.682977 1.512201 2.360727 2.349455 0.000000 5.236195 5.495949 6.367565 5.652094 4.195385 2.413676 2.345793 1.463165 1.430139 0.000000 1.890953 4.140823 3.814483 2.450691 7.400400 2.612298 1.377400 2.435694 3.720493 3.648382 0.000000 4.727940 2.904203 4.345993 3.748550 6.754901 3.736266 2.463094 1.388865 3.712946 2.594771 2.840956 0.000000 6.041367 7.836586 8.245132 7.423473 2.439866 2.604107 3.717850 3.663609 1.380184 2.451522 5.054177 4.978140 0.000000 6.615039 6.097516 7.321286 6.779915 3.717529 3.728579 3.713622 2.599126 2.445412 1.390572 4.966001 3.289332 2.849969 0.000000 2.811649 2.798515 2.827253 1.426743 8.296451 3.863875 2.410887 2.786724 4.705018 4.228039 1.413875 2.444798 6.083175 5.358761 0.000000 4.136040 1.895004 3.200462 2.454901 8.005767 4.280329 2.790598 2.391814 4.686870 3.810965 2.434970 1.402456 6.037055 4.666297 1.397611 0.000000 7.278451 8.258224 9.001274 8.314982 1.407345 3.854611 4.698471 4.231485 2.399043 2.789710 6.075022 5.356253 1.421324 2.437650 6.914287 6.600428 0.000000 7.519299 7.494006 8.592049 8.035189 2.438750 4.288830 4.696421 3.821949 2.792583 2.405180 6.037203 4.665673 2.466469 1.397567 6.608472 6.022989 1.412717 0.000000 3.884573 3.172044 1.211132 1.416871 10.605164 6.064073 4.724711 5.120446 7.017228 6.549611 3.528443 4.507657 8.375195 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21187 0.79526 1.30932 1.02058 1.34572 0.46034 0.22601 0.53575 0.03374 0.01790 0.02198 1.21245 0.79152 1.15971 1.15151 1.35893 0.34217 0.32888 0.53449 0.02406 0.02589 0.02679 1.13244 0.85923 0.97309 0.83667 1.30504 1.02450 1.08478 0.40131 0.33971 0.22629 1.15914 0.83110 0.81665 0.75245 0.94804 1.17110 1.00208 0.13039 0.47572 0.22292 1.15913 0.83124 0.82299 0.77563 0.95675 0.98223 1.19534 0.20104 0.18120 0.54808 1.17418 0.81410 0.72010 0.69612 0.86229 0.91712 0.93472 0.19790 0.15088 0.25575 1.17431 0.81370 0.75106 0.38445 0.91672 0.90353 0.79397 -0.18511 -0.15928 0.17276 1.17434 0.81367 0.75638 0.44501 0.92151 0.91485 0.78091 -0.03156 -0.23492 0.20820 1.17437 0.81370 0.75579 0.40467 0.92923 0.90368 0.76186 -0.11257 -0.17195 0.19632 1.17426 0.81375 0.74887 0.42978 0.90358 0.91917 0.82135 -0.06026 -0.12272 0.21997 1.17438 0.81374 0.72662 0.87461 0.94879 0.79204 0.84823 0.24011 -0.03499 0.30474 1.17427 0.81397 0.74613 0.54234 0.90268 0.95439 0.79769 0.16720 0.14909 0.22217 1.17423 0.81402 0.73844 0.58011 0.92504 0.92309 0.82312 0.18087 0.21695 0.25713 1.17433 0.81399 0.75043 0.53800 0.92532 0.94645 0.76379 0.04905 0.16856 0.23163 1.17427 0.81398 0.75511 0.25190 0.82737 0.91816 0.85897 -0.02699 -0.52228 0.15246 1.17443 0.81380 0.73839 0.75258 0.88661 0.84661 0.83492 0.12881 -0.02116 0.27859 1.17443 0.81405 0.77036 0.31255 0.83076 0.94758 0.78116 -0.07229 -0.20555 0.18307 1.17428 0.81412 0.74439 0.53211 0.92850 0.90482 0.81649 0.17142 0.08569 0.26469 1.17454 0.81412 0.79573 0.21910 0.90096 0.75204 0.83909 0.07028 0.13017 0.07305 1.17415 0.81428 0.72519 0.71868 0.88200 0.93023 0.94452 0.16411 0.20422 0.25246 0.50419 0.23656 0.50362 0.23455 0.51382 0.22557 0.52013 0.23195 0.51914 0.23777 0.51895 0.25062 0.49275 0.18708 0.50449 0.20198 0.50419 0.20267 0.50777 0.24529 0.50431 0.23453 0.50814 0.24748 4.2551 2.0910 1.8469 5.0881 -96.9584 -126.9538 -141.9451 -3.5568 -21.3634 0.6079 24.9941 -5.0014 -19.9927 -3.5568 -21.3634 0.6079 256.2045 -2.2326 -28.8035 82.8031 42.8676 -21.3628 50.7336 6.5783 -16.9906 2.1300 -6781.3904 -2073.0401 -375.4143 -125.3830 -501.7840 -112.5481 -76.0498 62.4922 -90.6288 -1666.9710 -1657.3336 -432.1083 -39.6353 17.8626 -52.5538 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 0 383.9812999999998 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855591 0.000000 4.657891 3.388191 0.000000 3.150279 3.195724 2.339925 0.000000 8.465634 9.684929 10.499755 9.799729 0.000000 3.385729 6.266063 6.238052 5.129762 5.084909 0.000000 2.911244 4.766781 4.902943 3.768056 6.084000 1.520222 0.000000 4.254778 4.214076 5.106062 4.277361 5.677773 2.421212 1.431455 0.000000 4.857641 6.566032 7.038212 6.134068 3.717437 1.525229 2.378882 2.354723 0.000000 5.236212 5.510010 6.466230 5.723189 4.231972 2.420165 2.352474 1.468761 1.428910 0.000000 1.966766 4.248809 3.897733 2.480929 7.473422 2.650142 1.395988 2.438540 3.759572 3.668733 0.000000 4.797111 2.891350 4.412855 3.793063 6.815517 3.758580 2.468839 1.410749 3.739439 2.620259 2.830370 0.000000 6.015224 7.889620 8.380402 7.522556 2.450855 2.638248 3.757096 3.686612 1.399647 2.464674 5.116596 5.020478 0.000000 6.641594 6.082868 7.425565 6.869542 3.737272 3.755793 3.742127 2.628031 2.458226 1.413031 5.005079 3.331220 2.856118 0.000000 2.937288 2.935001 2.881236 1.424414 8.411753 3.933963 2.471274 2.853037 4.786002 4.302001 1.428241 2.485352 6.184000 5.450249 0.000000 4.253299 1.954956 3.270010 2.495119 8.078950 4.318727 2.814505 2.425026 4.728769 3.847024 2.430058 1.409165 6.095984 4.716882 1.424191 0.000000 7.282127 8.304504 9.149291 8.436718 1.394591 3.905426 4.758550 4.284995 2.439758 2.837456 6.154063 5.428001 1.429235 2.468777 7.039117 6.684390 0.000000 7.532576 7.489433 8.709515 8.135123 2.448269 4.324329 4.735520 3.857972 2.814450 2.435639 6.090330 4.716752 2.469230 1.407032 6.710928 6.083558 1.430304 0.000000 4.060928 3.432237 1.259629 1.405712 10.707248 6.132315 4.784813 5.187863 7.094769 6.622052 3.557814 4.561529 8.472716 7.694667 2.496579 3.244712 9.344300 8.983235 0.000000 4.848195 4.494049 2.453353 2.461609 12.133720 7.403129 6.117361 6.624068 8.472816 8.067800 4.794603 5.996192 9.847096 9.167694 3.821317 4.627892 10.776973 10.454570 1.526198 0.000000 3.339075 6.796628 6.855643 5.427721 5.394100 1.107568 2.186068 3.184611 2.200102 3.187796 3.025586 4.448126 3.016374 4.453819 4.357720 4.885767 4.339090 4.905680 6.562290 7.702348 0.000000 3.313944 6.837699 6.270081 5.409940 5.392044 1.107493 2.184868 3.183735 2.199647 3.187032 3.013560 4.451620 3.014930 4.452185 4.347138 4.891947 4.337220 4.903758 6.248045 7.485334 1.772807 0.000000 5.890090 2.967826 5.034762 4.666160 6.880007 4.609230 3.467613 2.188803 4.281090 2.948555 3.923325 1.093073 5.410876 3.178341 3.467200 2.172615 5.539273 4.577649 5.305787 6.716614 5.315691 5.325417 0.000000 6.128763 8.738236 8.969948 8.039589 2.692642 2.930992 4.306507 4.531383 2.178232 3.463450 5.569582 5.916665 1.097065 3.953165 6.777655 6.876910 2.192073 3.463779 9.003433 10.314707 3.058558 3.056641 6.404419 0.000000 7.184670 5.636291 7.336587 6.933346 4.614775 4.608463 4.286008 2.954995 3.459431 2.188699 5.390600 3.175984 3.951918 1.095845 5.557375 4.578465 3.457162 2.168629 7.673188 9.144495 5.325120 5.322543 2.670782 5.048943 0.000000 8.602196 8.101089 9.516535 9.040927 2.676398 5.420055 5.770565 4.783351 3.911142 3.431274 7.099571 5.464985 3.458792 2.172928 7.620195 6.865849 2.185610 1.096762 9.848002 11.331011 5.986979 5.984460 5.137060 4.364648 2.494902 0.000000 3.002630 3.907367 3.224216 1.022535 10.208484 5.396623 4.160121 4.838515 6.518158 6.240871 2.821761 4.485684 7.879082 7.441809 2.102796 3.250337 8.870538 8.661360 2.087724 2.562216 5.491140 5.704607 5.385617 8.312607 7.570555 9.598230 0.000000 8.554617 10.347317 10.953269 10.186058 1.015712 5.240319 6.422327 6.225533 4.053742 4.839973 7.779559 7.459298 2.665512 4.567843 8.837069 8.650045 2.105627 3.374615 11.114150 12.502542 5.426386 5.422727 7.634820 2.473961 5.515305 3.689816 10.536271 0.000000 9.360499 10.130284 11.128426 10.508437 1.015720 5.975483 6.859671 6.294033 4.539926 4.825566 8.255510 7.313391 3.375521 4.058742 9.099764 8.639107 2.104527 2.658757 11.388928 12.841202 6.322151 6.318673 7.235251 3.705626 4.762018 2.451547 10.956456 1.743108 0.000000 5.753196 4.285635 2.922694 3.015738 12.707125 8.121326 6.749757 7.083292 9.091147 8.548149 5.478899 6.271143 10.484475 9.553395 4.324425 4.871158 11.328756 10.890900 2.157906 1.105504 8.424070 8.305381 6.858568 11.025482 9.415387 11.710380 3.116442 13.138369 13.364784 0.000000 5.328113 5.285131 2.647934 3.315244 12.672951 7.948901 6.734125 7.279779 9.041354 8.686652 5.436421 6.703330 10.387632 9.789560 4.577274 5.390931 11.336652 11.049075 2.150846 1.101023 8.308131 7.892166 7.418403 10.817031 9.784822 11.928044 3.497472 13.015546 13.389858 1.782864 0.000000 4.503003 5.090329 3.338980 2.598184 12.257766 7.364878 6.175721 6.852403 8.549485 8.277988 4.792269 6.368186 9.904747 9.458676 4.010494 5.016854 10.921724 10.703662 2.210219 1.104567 7.508774 7.459323 7.175554 10.290532 9.523502 11.627381 2.257232 12.563682 13.013261 1.791310 1.799152 0.000000 0.3132422 0.1328467 0.0964311 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10153 NPrTT= 51147 LenC2= 8821 LenP2D= 28702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 226 RedAO= T EigKep= 1.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -788.943254776083 -788.887640737000 0.055614039083 -789.144328915271 -0.256688178271 -789.185156901189 -0.040827985918 -789.292872549270 -0.107715648081 -789.295304674960 -0.002432125690 -789.296059426444 -0.000754751484 -789.296208408186 -0.000148981742 -789.296212550535 -0.000004142349 -789.296213475594 -0.000000925058 -789.296213576773 -0.000000101179 -789.296213584974 -0.000000008201 -789.296213585691 -0.000000000717 -789.296213585881 -0.000000000191 -789.296213585894 -0.000000000013 -789.296213585880 0.000000000014 -789.296213586 16 7.685913537718e+02 -4.546606402381e+03 1.629232663989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022708. IVT= 174554 IEndB= 174554 NGot= 939524096 MDV= 610349817 LenX= 610349817 LenY= 610298300 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.67406763e+00 8.22654766e-01 7.26618501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000020928 0.028882478 0.002650081 -0.005715690 -0.027454824 0.001563216 0.017075153 -0.022481589 -0.064884823 0.000089229 -0.003389890 -0.002032117 -0.007337656 -0.001768894 -0.005289383 0.000675993 0.006748028 0.000192921 0.011502265 -0.001702473 -0.000535049 0.006583928 0.016458056 0.001106816 -0.010866108 -0.003223180 -0.000022874 -0.009138659 0.012016747 0.002235124 -0.003301602 -0.018200038 -0.001112516 -0.004859690 -0.013920097 -0.001916291 0.005614885 -0.005498911 -0.000929025 0.001313212 -0.010335876 -0.001821061 -0.018063208 0.010175292 0.002379516 0.006323662 0.002316923 -0.001198086 0.016177598 0.007570480 0.003633948 -0.000442269 -0.002882846 -0.000061604 -0.005716132 0.025043942 0.061837628 -0.017767485 0.000068436 -0.003466541 -0.000232700 -0.000029569 -0.000339655 -0.000083521 -0.000268953 0.000627067 -0.000013394 -0.002756532 0.000067360 0.003556711 0.007166948 0.000596495 -0.000398600 -0.004338092 -0.000546232 0.005707396 -0.003903082 -0.000732229 -0.005281419 0.001100048 -0.000343492 0.002346561 0.011746085 0.001853975 0.006928083 -0.009828026 -0.000598804 0.000962054 -0.002251602 0.004924793 0.002635035 -0.000224448 -0.000571052 0.001747297 0.005165458 0.002731896 0.064884823 0.012292249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.313535178221 -789.313633600515 -0.000098422294 -789.313632138621 0.000001461894 -789.313633764980 -0.000001626359 -789.313633794139 -0.000000029159 -789.313633796638 -0.000000002499 -789.313633796871 -0.000000000233 -789.313633796894 -0.000000000024 -789.313633796886 0.000000000008 -789.313633797 9 7.677273895202e+02 -4.511450673383e+03 1.612158970989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022708. IVT= 174554 IEndB= 174554 NGot= 939524096 MDV= 610349817 LenX= 610349817 LenY= 610298300 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.730046 -14.035329 -14.019541 -10.002887 -9.971438 -9.968520 -9.967921 -9.962258 -9.929462 -9.928357 -9.920543 -9.919766 -9.919273 -9.913247 -9.909718 -9.908625 -9.907846 -9.900655 -0.946130 -0.862848 -0.851932 -0.819451 -0.782265 -0.770366 -0.743454 -0.719400 -0.698957 -0.677667 -0.672376 -0.644337 -0.629928 -0.588537 -0.557353 -0.549200 -0.532130 -0.520238 -0.491873 -0.486179 -0.470540 -0.450489 -0.443941 -0.421948 -0.410246 -0.404713 -0.394918 -0.394776 -0.389118 -0.379259 -0.369160 -0.362967 -0.352694 -0.348393 -0.345762 -0.337509 -0.333961 -0.321750 -0.311312 -0.302811 -0.300554 -0.291233 -0.265858 -0.258441 -0.248019 -0.242197 -0.228610 -0.217592 -0.214942 -0.199139 -0.173893 -0.068355 -0.065600 -0.053491 -0.036976 -0.030641 -0.022040 0.000389 0.016784 0.039613 0.044512 0.047765 0.050723 0.059572 0.061160 0.075630 0.085278 0.091973 0.092466 0.112209 0.115695 0.129789 0.131179 0.137969 0.144179 0.151517 0.155404 0.157093 0.176556 0.181150 0.184084 0.191565 0.206495 0.213724 0.219973 0.222032 0.225892 0.229655 0.247706 0.259241 0.262404 0.264319 0.272582 0.281753 0.284950 0.295065 0.299664 0.300644 0.309487 0.315210 0.323547 0.329403 0.333755 0.341554 0.346888 0.353556 0.356222 0.365784 0.370946 0.381867 0.385325 0.387864 0.391652 0.398001 0.401835 0.406225 0.407003 0.411318 0.422388 0.430773 0.431627 0.438144 0.442856 0.444954 0.448894 0.455722 0.472672 0.476510 0.481271 0.494108 0.500314 0.515965 0.527292 0.535536 0.543439 0.547201 0.552883 0.567746 0.572795 0.597622 0.607989 0.621346 0.629456 0.641510 0.656516 0.665195 0.697459 0.710783 0.727594 0.744120 0.757604 0.787361 0.804519 0.809604 0.823738 0.829419 0.859304 0.886391 0.893222 0.904999 0.911183 0.948005 0.956787 0.960106 0.972397 0.989621 1.015408 1.032179 1.038968 1.066139 1.073355 1.082208 1.096488 1.099692 1.123562 1.145285 1.168042 1.180791 1.215639 1.223523 1.241805 1.318168 1.340334 1.416056 1.436031 1.467669 1.502491 1.687166 7.846278 8.440829 22.263926 22.418963 22.438488 22.532255 22.564185 22.591018 22.608172 22.617536 22.647016 22.678464 22.715678 22.731499 22.741913 22.795256 22.829054 31.483448 31.516470 41.562689 29.117223 22.044960 22.046979 15.958919 15.955161 15.956091 15.956263 15.957850 15.952181 15.952228 15.953223 15.953390 15.955298 15.954658 15.952126 15.955110 15.953680 15.955132 2.452074 1.988151 1.842263 1.538844 1.412822 0.836774 1.178890 1.209482 1.524542 1.558404 1.527781 1.694297 1.534379 1.552065 1.525608 1.452548 1.559494 1.572037 1.377343 1.353979 1.239461 1.516783 1.393548 1.482196 0.917526 1.328379 1.178210 1.132855 1.325485 1.244762 1.313938 1.368065 1.173737 1.430547 1.056331 2.047034 1.419073 1.390917 1.424230 1.433219 1.050008 0.940014 0.830063 1.018651 0.826826 1.385362 1.158908 1.646989 1.133734 2.333342 1.501252 1.553177 1.483197 1.407791 1.472659 1.396504 2.021719 1.680216 0.645782 0.319610 0.471995 1.056561 0.466478 0.592186 0.685797 1.070446 1.159092 1.176699 1.098493 1.158677 1.311385 1.680452 1.249497 1.142515 1.528641 1.248777 1.238582 1.282262 1.459005 1.174296 1.372584 1.309101 1.331382 1.296788 1.381906 1.650374 1.799096 1.408664 1.476868 1.318316 1.529162 1.325117 1.496543 1.378394 1.428990 1.342391 1.190073 1.581569 1.434158 1.794717 1.289908 1.803134 1.448090 1.605888 1.858171 1.406237 1.557193 2.111613 1.727852 2.053487 1.828350 2.097780 2.328999 2.097608 1.869825 1.966640 1.477106 1.780422 2.058018 1.845745 2.015603 1.795388 1.729908 2.184929 1.929106 1.883872 1.458278 1.496534 1.653720 1.594791 2.427304 2.366221 2.047830 1.919929 1.885913 2.363759 1.907802 2.600805 1.696754 2.681861 2.508386 1.864252 2.808850 2.625952 2.674195 2.538913 2.060000 2.167952 2.568815 2.235874 2.207028 2.570356 2.564747 2.742977 2.621420 2.438592 2.489946 2.381701 2.969338 2.836640 2.742167 3.026349 2.936996 2.946222 2.856374 2.944395 2.734284 2.749402 2.998265 2.828461 2.950180 2.666773 2.915680 2.611769 2.759579 2.590834 2.839924 2.775979 2.936555 3.002667 2.740965 2.875052 2.962250 3.215250 3.100597 3.172800 3.763795 5.135502 3.486839 3.639874 57.404262 57.406200 57.405143 57.409826 57.402340 57.400939 57.393371 57.404078 57.405490 57.393185 57.388320 57.390999 57.401817 57.383300 57.381616 80.071095 80.072717 105.844522 7.677273895202D+02 PT6405.400S 2018-02-20T14:54:06.000+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 Br Br O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.021526 0.043605 -0.183054 -0.509580 -0.653622 -0.723146 0.433890 0.251610 0.344905 0.152250 -0.688283 -0.469927 -0.633006 -0.361560 0.797061 -0.433581 0.463869 -0.436514 0.230932 -0.809852 0.259243 0.261831 0.260619 0.247921 0.243097 0.230436 0.320168 0.293531 0.293143 0.246940 0.261162 0.244385 0.00000 -9.96852 -9.96792 -9.96226 -9.92946 -9.92836 -9.92054 -9.91977 -9.91927 -9.91325 -9.90972 -9.90863 -9.90785 -9.90065 -0.94613 -0.86285 -0.85193 -0.81945 -0.78227 -0.77037 -0.74345 -0.71940 -0.69896 -0.67767 -0.67238 -0.64434 -0.62993 -0.58854 -0.55735 -0.54920 -0.53213 -0.52024 -0.49187 -0.48618 -0.47054 -0.45049 -0.44394 -0.42195 -0.41025 -0.40471 -0.39492 -0.39478 -0.38912 -0.37926 -0.36916 -0.36297 -0.35269 -0.34839 -0.34576 -0.33751 -0.33396 -0.32175 -0.31131 -0.30281 -0.30055 -0.29123 -0.26586 -0.25844 -0.24802 -0.24220 -0.22861 -0.21759 -0.21494 -0.19914 -0.17389 -0.06836 -0.06560 -0.05349 -0.03698 -0.03064 -0.02204 0.00039 0.01678 0.03961 0.04451 0.04777 0.05072 0.05957 0.06116 0.07563 0.08528 0.09197 0.09247 0.11221 0.11570 0.12979 0.13118 0.13797 0.14418 0.15152 0.15540 0.15709 0.17656 0.18115 0.18408 0.19156 0.20650 0.21372 0.21997 0.22203 0.22589 0.22965 0.24771 0.25924 0.26240 0.26432 0.27258 0.28175 0.28495 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0.24548 0.51478 0.26490 0.49132 0.19293 0.49521 0.19476 0.49500 0.19497 0.50309 0.23896 0.50445 0.23625 0.51000 0.27427 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 Br Br O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.002690 0.023411 -0.220818 -0.486105 -0.703327 -0.710093 0.404020 0.253104 0.333474 0.159125 -0.641509 -0.425429 -0.652233 -0.357159 0.714595 -0.390898 0.551212 -0.452248 0.226775 -0.775350 0.261652 0.266317 0.260421 0.236181 0.238466 0.220318 0.315755 0.310030 0.310028 0.257950 0.259296 0.215730 0.00000 2.13176658e+00 8.76247833e-01 1.06446811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4184 2.2272 2.7056 6.4529 -91.3549 -127.3814 -143.8099 -4.6177 -16.3456 0.5795 29.4938 -6.5327 -22.9612 -4.6177 -16.3456 0.5795 321.6485 -0.4004 -30.9543 84.2269 49.6556 18.1842 47.0202 9.7097 -16.1516 7.1771 -6409.8680 -2220.0317 -387.9935 -167.7205 -249.7234 -115.7308 -51.7201 106.8968 -62.1258 -1710.0286 -1721.0456 -463.8790 -23.6118 26.5729 -73.4655 0 -789.3136338 5.541E-9 1.064E-5 21.927931,-4.8568692,-17.0710618,-3.4331536,-12.1525195,0.430812 C01 [X(C15H12Br2N2O1)] 2.1317666 0.8762478 1.0644681 @ 0.000001186 -0.000000240 -0.000004984 -0.000000804 0.000000121 -0.000001577 -0.000010560 -0.000021470 -0.000002177 -0.000018343 0.000008057 -0.000009376 -0.000004934 0.000001106 0.000002149 -0.000001179 0.000000818 0.000004406 -0.000004308 -0.000009315 -0.000016572 -0.000003810 -0.000011511 0.000015328 -0.000002071 0.000003488 0.000003500 0.000004928 -0.000001509 -0.000007883 -0.000011223 0.000030598 -0.000006651 0.000018073 0.000009630 0.000005378 0.000002070 0.000007084 0.000004838 -0.000009530 0.000002784 -0.000000963 0.000027973 -0.000027068 -0.000002882 -0.000020557 0.000002348 0.000011527 0.000011758 -0.000004890 -0.000020543 0.000017277 0.000005340 0.000007781 0.000002685 0.000017912 0.000012807 0.000035731 0.000026534 0.000005904 0.000001198 0.000005477 -0.000004244 -0.000003058 -0.000002837 -0.000004160 0.000000912 -0.000002016 0.000003832 -0.000000216 0.000001465 -0.000003266 0.000001758 -0.000000163 0.000007714 0.000000040 0.000000071 0.000007564 -0.000003910 0.000000018 0.000004703 -0.000006556 -0.000005991 0.000000448 -0.000007437 0.000005861 0.000006006 -0.000002767 -0.000018083 -0.000001118 0.000000984 -0.000017415 -0.000007745 -0.000015309 -0.000006203 -0.000009742 383.9812999999998 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000259906 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.9812999999998 0 1 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11925.inp" -scrdir="/scratch/" chk=000259906-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 000259906 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000209 0.000054 0.038879 0.009341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.279927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.2506520837 226 518 226 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 32 32 32 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 0 383.9812999999998 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855592 0.000000 4.657891 3.388191 0.000000 3.150279 3.195725 2.339924 0.000000 8.465634 9.684929 10.499755 9.799729 0.000000 3.385729 6.266064 6.238052 5.129763 5.084909 0.000000 2.911244 4.766781 4.902944 3.768056 6.084000 1.520222 0.000000 4.254779 4.214076 5.106063 4.277362 5.677772 2.421212 1.431456 0.000000 4.857642 6.566031 7.038212 6.134068 3.717437 1.525229 2.378881 2.354722 0.000000 5.236212 5.510010 6.466230 5.723189 4.231972 2.420165 2.352473 1.468761 1.428909 0.000000 1.966767 4.248809 3.897733 2.480930 7.473421 2.650142 1.395988 2.438540 3.759572 3.668732 0.000000 4.797112 2.891349 4.412855 3.793064 6.815517 3.758581 2.468839 1.410749 3.739440 2.620259 2.830370 0.000000 6.015224 7.889620 8.380402 7.522557 2.450855 2.638248 3.757095 3.686612 1.399647 2.464674 5.116596 5.020479 0.000000 6.641594 6.082868 7.425565 6.869543 3.737272 3.755793 3.742126 2.628030 2.458225 1.413031 5.005079 3.331221 2.856118 0.000000 2.937288 2.935001 2.881235 1.424414 8.411753 3.933963 2.471274 2.853038 4.786002 4.302000 1.428241 2.485352 6.184001 5.450250 0.000000 4.253300 1.954956 3.270010 2.495119 8.078950 4.318728 2.814506 2.425027 4.728769 3.847025 2.430058 1.409165 6.095985 4.716882 1.424192 0.000000 7.282127 8.304504 9.149291 8.436719 1.394591 3.905425 4.758549 4.284995 2.439758 2.837456 6.154063 5.428001 1.429235 2.468777 7.039117 6.684390 0.000000 7.532576 7.489433 8.709516 8.135124 2.448269 4.324329 4.735520 3.857972 2.814451 2.435640 6.090330 4.716753 2.469230 1.407032 6.710929 6.083559 1.430304 0.000000 4.060929 3.432238 1.259628 1.405712 10.707248 6.132316 4.784814 5.187864 7.094769 6.622052 3.557814 4.561529 8.472716 7.694668 2.496579 3.244712 9.344300 8.983236 0.000000 4.848195 4.494049 2.453353 2.461608 12.133719 7.403129 6.117361 6.624068 8.472816 8.067799 4.794602 5.996192 9.847095 9.167694 3.821316 4.627891 10.776972 10.454570 1.526197 0.000000 3.339075 6.796627 6.855643 5.427721 5.394100 1.107568 2.186067 3.184611 2.200103 3.187796 3.025586 4.448126 3.016374 4.453819 4.357720 4.885768 4.339090 4.905681 6.562290 7.702347 0.000000 3.313944 6.837699 6.270080 5.409940 5.392044 1.107492 2.184867 3.183735 2.199647 3.187031 3.013559 4.451620 3.014930 4.452185 4.347138 4.891947 4.337220 4.903759 6.248045 7.485333 1.772807 0.000000 5.890091 2.967826 5.034762 4.666161 6.880007 4.609230 3.467614 2.188803 4.281090 2.948555 3.923326 1.093073 5.410876 3.178341 3.467201 2.172616 5.539273 4.577649 5.305788 6.716614 5.315691 5.325417 0.000000 6.128764 8.738237 8.969948 8.039589 2.692641 2.930992 4.306507 4.531383 2.178233 3.463451 5.569582 5.916666 1.097065 3.953165 6.777655 6.876911 2.192072 3.463780 9.003434 10.314707 3.058559 3.056642 6.404419 0.000000 7.184670 5.636290 7.336587 6.933346 4.614776 4.608463 4.286008 2.954994 3.459431 2.188700 5.390600 3.175984 3.951919 1.095846 5.557375 4.578465 3.457163 2.168630 7.673188 9.144495 5.325121 5.322543 2.670781 5.048944 0.000000 8.602197 8.101089 9.516535 9.040928 2.676398 5.420056 5.770565 4.783351 3.911143 3.431274 7.099572 5.464985 3.458792 2.172929 7.620196 6.865850 2.185611 1.096762 9.848003 11.331011 5.986979 5.984460 5.137060 4.364648 2.494902 0.000000 3.002630 3.907368 3.224216 1.022535 10.208484 5.396624 4.160122 4.838516 6.518158 6.240871 2.821761 4.485684 7.879082 7.441809 2.102796 3.250337 8.870538 8.661361 2.087724 2.562215 5.491140 5.704607 5.385618 8.312608 7.570555 9.598230 0.000000 8.554617 10.347317 10.953269 10.186059 1.015712 5.240318 6.422327 6.225532 4.053742 4.839973 7.779559 7.459298 2.665512 4.567842 8.837069 8.650045 2.105626 3.374615 11.114151 12.502542 5.426386 5.422727 7.634820 2.473960 5.515306 3.689816 10.536271 0.000000 9.360499 10.130284 11.128426 10.508437 1.015720 5.975482 6.859670 6.294032 4.539926 4.825566 8.255509 7.313391 3.375521 4.058742 9.099764 8.639107 2.104527 2.658757 11.388928 12.841201 6.322151 6.318673 7.235251 3.705626 4.762019 2.451547 10.956456 1.743107 0.000000 5.753197 4.285635 2.922694 3.015738 12.707125 8.121326 6.749758 7.083293 9.091147 8.548149 5.478900 6.271144 10.484475 9.553395 4.324425 4.871158 11.328757 10.890901 2.157906 1.105504 8.424070 8.305381 6.858568 11.025483 9.415387 11.710380 3.116442 13.138370 13.364785 0.000000 5.328113 5.285131 2.647934 3.315243 12.672950 7.948900 6.734125 7.279779 9.041353 8.686651 5.436421 6.703330 10.387632 9.789560 4.577273 5.390931 11.336651 11.049075 2.150845 1.101024 8.308130 7.892166 7.418404 10.817031 9.784821 11.928045 3.497471 13.015545 13.389858 1.782864 0.000000 4.503003 5.090329 3.338979 2.598183 12.257766 7.364878 6.175721 6.852403 8.549485 8.277987 4.792268 6.368185 9.904747 9.458676 4.010493 5.016854 10.921724 10.703662 2.210218 1.104567 7.508773 7.459322 7.175554 10.290532 9.523501 11.627381 2.257231 12.563681 13.013260 1.791311 1.799152 0.000000 C15H12Br2N2O 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 0 383.9812999999998 AuxInfo=1/0/N:20,18,14,13,6,12,19,9,17,10,8,7,16,11,15,2,1,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32BrBrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s1s7;s8;s9;s10;s4s11;s2s12s15;s5s13;s14s17;s3s4;s19;s6;s6;s12;s13;s14;s18;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3132422 0.1328467 0.0964311 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= 10153 NPrTT= 51147 LenC2= 8821 LenP2D= 28702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 226 RedAO= T EigKep= 1.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -788.968546893663 -788.403519889535 0.565027004128 -788.974556950475 -0.571037060940 -789.230082294698 -0.255525344223 -789.283574446691 -0.053492151993 -789.311165942062 -0.027591495371 -789.313367032111 -0.002201090048 -789.313648729863 -0.000281697752 -789.313677616981 -0.000028887118 -789.313685561309 -0.000007944328 -789.313685801578 -0.000000240269 -789.313685863805 -0.000000062227 -789.313685878720 -0.000000014915 -789.313685880773 -0.000000002053 -789.313685881061 -0.000000000287 -789.313685881117 -0.000000000056 -789.313685881130 -0.000000000013 -789.313685881 17 7.677272115617e+02 -4.511450517532e+03 1.612158968006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023076. IVT= 174922 IEndB= 174922 NGot= 939524096 MDV= 610349449 LenX= 610349449 LenY= 610297932 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523546 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857917. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.07D+03 2.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 1.84D+02 2.26D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.44D+00 1.43D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.52D-03 3.10D-03. 83 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 2.49D-07 3.77D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 2.35D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 6.08D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.871 3.235 234.643 -6.714 -3.852 100.715 676.492 -3.162 471.666 -20.469 -19.966 178.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2579.400S 2018-02-20T15:05:02.000+01:00 -18.73006 -14.03534 -14.01953 -10.00289 -9.97144 -9.96852 -9.96792 -9.96225 -9.92946 -9.92836 -9.92054 -9.91977 -9.91927 -9.91324 -9.90971 -9.90862 -9.90784 -9.90066 -0.94614 -0.86285 -0.85192 -0.81945 -0.78226 -0.77036 -0.74345 -0.71940 -0.69896 -0.67767 -0.67238 -0.64434 -0.62993 -0.58854 -0.55736 -0.54920 -0.53213 -0.52024 -0.49187 -0.48617 -0.47054 -0.45049 -0.44394 -0.42195 -0.41025 -0.40471 -0.39492 -0.39478 -0.38912 -0.37926 -0.36916 -0.36297 -0.35270 -0.34840 -0.34576 -0.33751 -0.33396 -0.32175 -0.31131 -0.30281 -0.30055 -0.29123 -0.26586 -0.25844 -0.24803 -0.24219 -0.22861 -0.21759 -0.21494 -0.19915 -0.17389 -0.06835 -0.06560 -0.05349 -0.03698 -0.03063 -0.02204 0.00039 0.01678 0.03959 0.04453 0.04777 0.05070 0.05955 0.06117 0.07566 0.08528 0.09197 0.09247 0.11222 0.11569 0.12979 0.13117 0.13797 0.14417 0.15152 0.15539 0.15710 0.17656 0.18115 0.18408 0.19157 0.20648 0.21372 0.21998 0.22203 0.22587 0.22965 0.24767 0.25924 0.26244 0.26431 0.27257 0.28176 0.28497 0.29502 0.29967 0.30064 0.30948 0.31520 0.32358 0.32943 0.33374 0.34157 0.34691 0.35356 0.35622 0.36577 0.37096 0.38189 0.38533 0.38789 0.39164 0.39799 0.40187 0.40622 0.40702 0.41135 0.42240 0.43075 0.43157 0.43813 0.44288 0.44495 0.44889 0.45574 0.47267 0.47650 0.48126 0.49408 0.50032 0.51594 0.52730 0.53552 0.54343 0.54721 0.55288 0.56775 0.57279 0.59761 0.60798 0.62138 0.62946 0.64151 0.65652 0.66521 0.69743 0.71078 0.72759 0.74411 0.75762 0.78738 0.80452 0.80961 0.82374 0.82941 0.85932 0.88639 0.89324 0.90501 0.91120 0.94801 0.95678 0.96011 0.97241 0.98959 1.01541 1.03218 1.03897 1.06611 1.07332 1.08219 1.09649 1.09969 1.12354 1.14527 1.16804 1.18079 1.21561 1.22356 1.24181 1.31816 1.34031 1.41602 1.43604 1.46766 1.50249 1.68715 7.84626 8.44082 22.26393 22.41896 22.43849 22.53226 22.56418 22.59102 22.60817 22.61753 22.64702 22.67847 22.71568 22.73150 22.74191 22.79526 22.82905 31.48346 31.51647 41.56268 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 Br Br O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.002670 0.023328 -0.220811 -0.486110 -0.703286 -0.710105 0.404017 0.253023 0.333607 0.159074 -0.641559 -0.425265 -0.652206 -0.357140 0.714291 -0.390708 0.551157 -0.452337 0.226876 -0.775391 0.261666 0.266329 0.260441 0.236182 0.238470 0.220338 0.315759 0.310012 0.310016 0.257961 0.259299 0.215741 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 Br O N N C C C C C C C C C C C C C C C -0.002670 0.023328 -0.220811 -0.170351 -0.083258 -0.182110 0.404017 0.253023 0.333607 0.159074 -0.641559 -0.164823 -0.416025 -0.118670 0.714291 -0.390708 0.551157 -0.231998 0.226876 -0.042389 0.00000 -2.16027941e+00 7.59844777e-01 -1.09474781e+00 3.88871254e+02 3.23482949e+00 2.34643359e+02 -6.71408023e+00 -3.85187036e+00 1.00714629e+02 -0.0005 -0.0002 -0.0001 3.4878 6.0124 6.3660 33.8423 47.9406 62.2752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8218 47.9269 62.2711 70.3561 77.3125 80.4382 94.0765 116.0012 122.7535 166.0483 211.4043 218.1445 234.1269 259.3575 266.6016 273.9836 292.5774 361.3833 379.8036 382.5203 390.0871 417.9259 432.4625 467.1778 519.9577 520.7195 530.4280 547.9041 566.7014 578.3831 599.2437 638.9360 667.2007 680.2338 709.2852 747.6457 754.0964 778.3268 790.5061 818.8987 856.4764 881.1885 909.3671 928.2108 942.2982 950.6204 969.3521 1004.4674 1018.4166 1035.8043 1036.6206 1118.8108 1136.1824 1160.5114 1173.8848 1203.2633 1214.4690 1236.8647 1269.7018 1302.6255 1326.5967 1351.7441 1381.2621 1382.6243 1405.2646 1426.6973 1442.2659 1446.1851 1459.5459 1468.3794 1471.8690 1499.3996 1552.5774 1590.5445 1604.3049 1638.9689 1642.5742 1646.5248 2986.5818 2992.6343 3030.1002 3082.1034 3119.1098 3120.6277 3121.4617 3145.4981 3166.6032 3526.2479 3564.7286 3704.9666 5.5345 7.1480 5.8454 3.4873 4.2928 1.1411 9.2441 8.0198 19.1010 5.2913 3.2801 14.8087 6.6572 5.7391 5.1505 2.7993 5.5350 3.4082 1.3535 1.3982 2.0267 4.0033 2.7778 3.2416 1.6392 4.8183 3.6232 3.9684 3.7527 3.6493 5.0321 4.3389 6.5974 6.3288 4.2901 3.5434 5.1719 6.7587 5.8985 1.4956 1.5567 1.5531 4.3194 2.9396 1.6409 1.8236 3.0109 2.3883 3.9863 1.5591 1.6677 2.4035 1.1371 1.4294 2.6910 2.2767 1.6449 2.1682 1.7902 2.9673 2.5765 6.1843 4.3192 1.2377 3.2225 1.3361 1.5142 2.8065 1.8026 1.5144 1.7138 4.1541 8.0204 7.2287 9.0695 2.7859 3.3731 2.0670 1.0611 1.0371 1.0991 1.0987 1.0911 1.0987 1.0878 1.0969 1.0925 1.0766 1.0449 1.1040 0.0037 0.0097 0.0134 0.0102 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