Gaussian 09 GINC-KIMIK2026 CBGUSER 000237143 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 349.5449999999998 0 1 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31803.inp" -scrdir="/scratch/" chk=000237143.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 000237143 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 35 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 78.9183361 34.9688527 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 3 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 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 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 13 14 7 31 8 10 6 7 9 8 11 13 22 14 10 23 12 15 24 17 18 25 26 16 16 27 28 19 29 20 30 21 32 21 33 34 1.9561 1.7137 1.437 0.9831 1.3866 1.3352 1.4377 1.5172 1.3719 1.4257 1.4282 1.5319 1.1176 1.4371 1.4399 1.0948 1.4831 1.3735 1.0899 1.4042 1.4047 1.1048 1.1075 1.3729 1.4237 1.0906 1.091 1.3975 1.0919 1.3966 1.0897 1.3982 1.089 1.3993 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 7 5 5 8 3 3 3 5 5 13 4 4 6 5 5 10 4 4 9 6 6 15 10 10 17 1 1 1 7 7 25 2 2 8 11 11 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 10 7 9 9 8 11 11 5 13 22 13 22 22 6 14 14 10 23 23 9 12 12 15 24 24 17 18 18 7 25 26 25 26 26 8 16 16 16 27 27 15 28 28 19 29 29 20 30 30 21 32 32 21 33 33 20 34 34 110.5209 118.6922 119.771 119.8361 120.3921 116.8998 124.1218 118.9784 105.7303 109.6423 107.8608 110.0587 110.9937 112.3127 122.781 118.5771 118.6417 119.6615 120.6057 119.7327 122.1159 117.8419 120.04 120.6905 119.2403 120.0677 120.096 120.0168 119.8862 110.7081 107.7449 107.4612 112.2501 110.7661 107.7181 118.9892 119.794 121.2168 120.8792 120.7699 118.3508 119.5897 121.0786 119.3315 119.8887 119.7714 120.3361 119.8637 120.2713 119.8614 120.1695 119.7805 120.0493 120.1985 119.8262 119.9751 119.9878 120.0315 119.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 3 5 5 5 22 22 22 4 4 6 6 5 5 23 23 4 4 9 9 6 6 24 24 10 10 18 18 10 10 17 17 2 2 8 8 11 11 27 27 12 12 29 29 12 12 30 30 17 17 32 32 18 18 33 33 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 8 8 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 13 22 6 14 9 12 8 11 8 11 3 13 22 3 13 22 10 23 10 23 4 14 4 14 15 24 15 24 1 25 26 1 25 26 1 25 26 2 16 2 16 4 12 4 12 17 18 17 18 16 27 16 27 19 29 19 29 20 30 20 30 15 28 15 28 14 28 14 28 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 178.9293 -62.459 60.1255 0.0035 179.8359 0.9982 -179.5496 -178.8946 1.0874 0.7983 -179.2197 -160.8176 80.8479 -44.1139 19.4913 -98.8433 136.195 0.1202 179.9511 179.8112 -0.358 -0.8957 179.272 179.1214 -0.7109 -179.4989 0.9382 0.4827 -179.0801 73.0411 -166.5147 -46.0642 -171.061 -50.6167 69.8338 -46.8588 73.5855 -165.964 0.625 -179.3848 -179.5356 0.4547 -1.0773 179.4823 179.0904 -0.3501 -39.841 139.8071 139.6231 -40.7289 0.0266 -179.8855 179.5858 -0.3263 -179.502 1.2024 0.8495 -178.4461 179.6683 -1.0186 -0.683 178.6302 -179.9597 -0.1075 0.0501 179.9024 -0.2977 179.8474 179.6164 -0.2384 -0.3979 179.907 178.8936 -0.8014 0.0643 179.8943 -179.2517 0.5783 -0.2214 -179.9605 179.4728 -0.2663 0.389 -179.8718 -179.4407 0.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12090 NPrTT= 60842 LenC2= 10666 LenP2D= 34100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.57D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00416 0.00785 0.00830 0.01433 0.01678 0.01735 0.01751 0.01778 0.01928 0.01936 0.02000 0.02012 0.02042 0.02071 0.02076 0.02091 0.02104 0.02108 0.02114 0.02122 0.02136 0.02143 0.02179 0.02246 0.02314 0.03008 0.05065 0.05508 0.05991 0.06097 0.07861 0.14961 0.15126 0.15981 0.15997 0.16000 0.16000 0.16001 0.16003 0.16004 0.16034 0.16080 0.16332 0.17202 0.18343 0.19869 0.21979 0.22007 0.22095 0.22379 0.23011 0.23513 0.23554 0.24129 0.24223 0.24987 0.25018 0.25122 0.26796 0.28004 0.29842 0.30950 0.31883 0.32730 0.32941 0.33319 0.34475 0.34639 0.34722 0.34749 0.34782 0.34864 0.34939 0.34958 0.35042 0.35095 0.37195 0.38098 0.39254 0.39471 0.40441 0.40901 0.41650 0.41797 0.42623 0.44731 0.45533 0.45708 0.46005 0.47191 0.48504 0.49910 0.51071 0.52572 0.56726 RFO step: Lambda=-9.11370874D-08. 1 2 3 0.00174664 0.00000169 0.00000000 0.00000109 0.00000012 0.00000012 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 3.85598 3.42446 2.76122 1.87661 2.59766 2.56141 2.73005 2.88595 2.63176 2.74928 2.70599 2.91599 2.09705 2.71868 2.71874 2.06091 2.81823 2.63985 2.06983 2.68969 2.68758 2.07700 2.07904 2.63315 2.69765 2.06875 2.06675 2.66140 2.06734 2.66659 2.06872 2.67573 2.07053 2.67179 2.07045 2.07072 1.88872 2.08337 2.10677 2.08513 2.09085 2.02886 2.16671 2.08760 1.88617 1.93485 1.91893 1.89794 1.92183 1.90402 2.14939 2.08322 2.05057 2.10435 2.05870 2.12008 2.11507 2.03842 2.12967 2.10414 2.10007 2.07887 2.07958 2.13393 2.06967 1.92124 1.83298 1.83497 1.97781 1.94271 1.94536 2.07875 2.07253 2.13190 2.10663 2.09921 2.07733 2.08544 2.09565 2.10207 2.10662 2.05754 2.11902 2.10548 2.10751 2.07017 2.09931 2.08987 2.09401 2.09953 2.08868 2.09498 2.08576 2.09973 2.09770 -3.06319 -0.98484 1.12190 -0.00615 3.13348 0.01576 -3.13436 -3.09227 0.05455 0.01793 -3.11843 -2.83589 1.34569 -0.73961 0.33720 -1.76441 2.43348 -0.00941 3.12101 3.10108 -0.05169 -0.01069 3.13283 3.12592 -0.01375 -3.13832 0.01913 0.00867 -3.11707 1.14297 -3.09358 -0.88453 -3.06897 -1.02233 1.18672 -0.97258 1.07405 -3.00008 0.00759 -3.13128 -3.13585 0.00847 -0.00812 -3.14073 -3.13813 0.01244 -0.06661 3.07344 3.06638 -0.07675 0.00229 -3.13491 3.12821 -0.00898 -3.13922 0.00392 0.00386 -3.13619 3.14046 -0.01041 -0.00267 3.12965 -3.13669 -0.00047 0.00219 3.13841 -0.00780 3.13919 3.12945 -0.00675 -0.00176 3.14007 3.13823 -0.00313 -0.00062 3.13852 -3.13314 0.00600 -0.00159 -3.14120 3.13977 0.00016 0.00277 -3.14080 -3.13636 0.00325 0.00004 0.00008 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00006 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00014 0.00017 0.00013 0.00004 0.00011 0.00003 -0.00001 -0.00012 0.00001 -0.00003 -0.00005 0.00006 0.00000 -0.00013 -0.00002 0.00000 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0.00013 -0.00009 -0.00008 -0.00002 -0.00001 -0.00003 -0.00011 0.00000 -0.00008 0.00001 0.00006 0.00008 0.00013 -0.00001 -0.00006 0.00003 -0.00003 0.00010 0.00015 0.00005 0.00011 -0.00007 -0.00010 -0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00006 0.00007 -0.00003 -0.00008 -0.00009 -0.00013 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00005 0.00006 0.00002 0.00003 0.00014 0.00018 0.00008 -0.00005 -0.00004 0.00000 0.00000 -0.00007 -0.00005 0.00001 -0.00004 -0.00002 0.00000 -0.00007 -0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00012 -0.00001 0.00013 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00013 -0.00005 0.00000 -0.00006 -0.00002 0.00012 -0.00010 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00008 -0.00007 -0.00001 0.00004 -0.00004 0.00000 -0.00005 -0.00021 -0.00002 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0.00004 -0.00012 -0.00014 0.00123 0.00080 0.00135 0.00113 0.00071 0.00125 0.00126 0.00084 0.00138 0.00010 0.00003 -0.00009 -0.00016 -0.00029 0.00002 0.00000 0.00032 0.00247 0.00259 0.00217 0.00228 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 -0.00015 -0.00016 -0.00004 0.00009 0.00008 0.00020 -0.00005 0.00001 0.00002 0.00009 0.00008 0.00001 0.00006 -0.00001 0.00012 0.00013 0.00013 0.00014 0.00003 0.00005 -0.00009 -0.00008 -0.00001 -0.00006 -0.00002 -0.00007 -0.00006 -0.00001 -0.00008 -0.00003 3.85625 3.42481 2.76143 1.87660 2.59773 2.56145 2.73004 2.88576 2.63172 2.74926 2.70590 2.91604 2.09705 2.71848 2.71871 2.06092 2.81822 2.63990 2.06983 2.68966 2.68759 2.07702 2.07900 2.63315 2.69761 2.06874 2.06671 2.66139 2.06734 2.66651 2.06870 2.67567 2.07051 2.67179 2.07044 2.07070 1.88865 2.08331 2.10671 2.08510 2.09095 2.02890 2.16666 2.08761 1.88612 1.93473 1.91903 1.89802 1.92197 1.90388 2.14939 2.08336 2.05044 2.10438 2.05870 2.12004 2.11510 2.03837 2.12968 2.10421 2.10008 2.07879 2.07963 2.13388 2.06967 1.92105 1.83271 1.83493 1.97788 1.94279 1.94567 2.07874 2.07230 2.13214 2.10658 2.09911 2.07748 2.08531 2.09559 2.10228 2.10661 2.05755 2.11903 2.10548 2.10745 2.07022 2.09931 2.08986 2.09401 2.09953 2.08872 2.09494 2.08576 2.09975 2.09767 -3.06527 -0.98694 1.11962 -0.00602 3.13341 0.01585 -3.13457 -3.09221 0.05445 0.01788 -3.11866 -2.83692 1.34480 -0.74047 0.33629 -1.76518 2.43274 -0.00914 3.12099 3.10123 -0.05183 -0.01084 3.13287 3.12593 -0.01353 -3.13827 0.01917 0.00855 -3.11721 1.14419 -3.09278 -0.88319 -3.06784 -1.02162 1.18797 -0.97132 1.07489 -2.99870 0.00769 -3.13125 -3.13594 0.00830 -0.00841 -3.14071 -3.13813 0.01275 -0.06414 3.07603 3.06855 -0.07447 0.00226 -3.13492 3.12821 -0.00897 -3.13926 0.00387 0.00371 -3.13635 3.14042 -0.01032 -0.00259 3.12985 -3.13674 -0.00046 0.00221 3.13849 -0.00773 3.13920 3.12951 -0.00675 -0.00164 3.14019 3.13836 -0.00299 -0.00059 3.13856 -3.13323 0.00593 -0.00160 -3.14126 3.13975 0.00009 0.00271 -3.14081 -3.13644 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.008260 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722518e-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 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 13 14 7 31 8 10 6 7 9 8 11 13 22 14 10 23 12 15 24 17 18 25 26 16 16 27 28 19 29 20 30 21 32 21 33 34 2.0405 1.8121 1.4612 0.9931 1.3746 1.3554 1.4447 1.5272 1.3927 1.4549 1.4319 1.5431 1.1097 1.4387 1.4387 1.0906 1.4913 1.3969 1.0953 1.4233 1.4222 1.0991 1.1002 1.3934 1.4275 1.0947 1.0937 1.4084 1.094 1.4111 1.0947 1.4159 1.0957 1.4138 1.0956 1.0958 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 6 6 7 5 5 8 3 3 3 5 5 13 4 4 6 5 5 10 4 4 9 6 6 15 10 10 17 1 1 1 7 7 25 2 2 8 11 11 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 10 7 9 9 8 11 11 5 13 22 13 22 22 6 14 14 10 23 23 9 12 12 15 24 24 17 18 18 7 25 26 25 26 26 8 16 16 16 27 27 15 28 28 19 29 29 20 30 30 21 32 32 21 33 33 20 34 34 108.2157 119.3682 120.7093 119.4692 119.7972 116.2452 124.1434 119.6107 108.0698 110.8588 109.9466 108.7442 110.1129 109.0921 123.151 119.3599 117.489 120.5706 117.9547 121.4715 121.1847 116.7926 122.0209 120.5584 120.3252 119.1102 119.1514 122.2651 118.5835 110.0789 105.022 105.1359 113.3199 111.3091 111.4607 119.1038 118.7472 122.1488 120.7011 120.2761 119.0224 119.4872 120.0721 120.44 120.7004 117.8885 121.411 120.6349 120.7512 118.6118 120.2814 119.7405 119.9781 120.2941 119.6724 120.0333 119.5053 120.3055 120.1891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 8 8 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 3 5 5 5 22 22 22 4 4 6 6 5 5 23 23 4 4 9 9 6 6 24 24 10 10 18 18 10 10 17 17 2 2 8 8 11 11 27 27 12 12 29 29 12 12 30 30 17 17 32 32 18 18 33 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 8 8 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 13 22 6 14 9 12 8 11 8 11 3 13 22 3 13 22 10 23 10 23 4 14 4 14 15 24 15 24 1 25 26 1 25 26 1 25 26 2 16 2 16 4 12 4 12 17 18 17 18 16 27 16 27 19 29 19 29 20 30 20 30 15 28 15 28 14 28 14 28 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -175.5078 -56.427 64.2802 -0.3525 179.5351 0.903 -179.5855 -177.1741 3.1257 1.0272 -178.673 -162.4844 77.1024 -42.3767 19.3201 -101.093 139.4278 -0.5391 178.8205 177.6789 -2.9616 -0.6126 179.4977 179.102 -0.7876 -179.8127 1.096 0.4966 -178.5948 65.4871 -177.2493 -50.6799 -175.8391 -58.5755 67.994 -55.725 61.5386 -171.892 0.4351 -179.4089 -179.671 0.4851 -0.4651 -179.9508 -179.8018 0.7125 -3.8163 176.0954 175.6908 -4.3975 0.1311 -179.617 179.2334 -0.5147 -179.8641 0.2246 0.221 -179.6903 179.935 -0.5962 -0.1529 179.3159 -179.7189 -0.0271 0.1256 179.8174 -0.4471 179.8622 179.3041 -0.3866 -0.1008 179.9126 179.8074 -0.1792 -0.0357 179.8239 -179.5157 0.3439 -0.091 -179.9773 179.8955 0.0092 0.1589 -179.9547 -179.7002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.5449999999998 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.866173 0.000000 3.325791 7.471660 0.000000 6.965338 2.944437 4.929939 0.000000 4.249781 5.155550 2.355657 2.829351 0.000000 4.952063 4.033915 3.687666 2.468988 1.437666 0.000000 2.879641 6.545240 1.436998 4.346486 1.517227 2.556367 0.000000 6.304057 2.718324 4.769886 1.386568 2.440136 1.425719 3.839612 0.000000 5.163654 5.251814 2.644234 2.429032 1.371853 2.431328 2.507987 2.766484 0.000000 6.489616 4.275280 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21250 0.77119 1.14386 1.18678 1.33831 0.34764 0.38297 0.53096 0.02297 0.02426 0.02192 0.74382 1.22404 0.97454 1.00929 1.09345 0.91138 1.79586 1.79221 1.80078 0.22723 0.22769 0.22756 0.84302 0.79532 0.89753 0.77224 0.69982 0.92358 1.13229 0.85951 0.93996 0.91724 1.14448 1.04050 1.27678 0.41544 0.26026 0.47309 1.15972 0.83027 0.88457 0.75804 1.00588 1.07363 0.85728 0.03517 0.12235 0.27032 1.17435 0.81377 0.75594 0.38792 0.93533 0.89587 0.77416 -0.12587 -0.18894 0.18730 1.17429 0.81372 0.75118 0.45799 0.92598 0.91027 0.79669 -0.17157 -0.14294 0.18992 1.17439 0.81395 0.73914 0.61653 0.87921 0.81882 0.87093 0.13172 0.04122 0.10772 1.17431 0.81374 0.75945 0.37436 0.87490 0.91691 0.80937 0.20641 -0.11172 0.19068 1.17432 0.81383 0.74845 0.59611 0.92859 0.94712 0.76137 0.04931 0.22206 0.21311 1.17438 0.81379 0.76868 0.41694 0.93712 0.87918 0.76263 -0.05325 0.03328 0.24653 1.17431 0.81397 0.74937 0.54796 0.91814 0.93601 0.78984 0.08740 0.13667 0.24955 1.17432 0.81379 0.75621 0.43114 0.90503 0.83947 0.87751 -0.11075 0.06505 -0.09954 1.17442 0.81407 0.72709 0.82537 0.84175 0.85885 0.91336 0.21535 0.24103 0.14412 1.17436 0.81377 0.74596 0.69059 0.91244 0.86264 0.82616 0.00964 0.04053 0.23507 1.17437 0.81407 0.75364 0.53677 0.94368 0.91413 0.76485 0.15813 -0.01551 0.22041 1.17435 0.81403 0.75174 0.53318 0.90977 0.93785 0.78405 -0.01951 0.14864 0.21616 1.17437 0.81396 0.75450 0.54995 0.92606 0.81757 0.87777 0.06965 0.19848 0.20986 1.17435 0.81398 0.75238 0.54686 0.93253 0.81681 0.88026 0.08249 0.21078 0.18756 1.17438 0.81410 0.75538 0.51495 0.92649 0.81880 0.87695 0.03089 0.17952 0.13870 1.17438 0.81410 0.75450 0.51490 0.92336 0.82168 0.87789 0.01317 0.20790 0.14192 1.17440 0.81412 0.75679 0.51931 0.94219 0.81322 0.86218 0.15193 0.14986 0.05383 0.51056 0.23845 0.50741 0.19031 0.51952 0.24107 0.50820 0.18265 0.50327 0.18464 0.51719 0.24542 0.51308 0.22809 0.51400 0.22137 0.51894 0.22806 0.48495 0.15043 0.51907 0.24886 0.51931 0.24936 0.51917 0.24740 1.7140 1.7401 0.1570 2.4475 -121.1536 -140.0031 -136.4384 -8.6274 2.2690 4.9362 11.3781 -7.4714 -3.9067 -8.6274 2.2690 4.9362 -182.0154 -41.3218 41.4209 -27.6193 -42.7966 17.2291 -53.1758 -6.0290 28.9285 -0.8167 -6465.7463 -4536.4195 -539.1150 -694.5910 97.5327 -535.0387 -212.5030 30.0544 -293.5650 -1916.7476 -1238.1376 -834.3128 30.8443 33.3095 -122.5117 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 0 349.5449999999998 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.083465 0.000000 3.317361 7.653452 0.000000 7.052643 3.018755 5.013304 0.000000 4.332385 5.268541 2.419010 2.849138 0.000000 5.066603 4.148400 3.761871 2.488665 1.444678 0.000000 2.950705 6.679433 1.461177 4.375218 1.527178 2.583173 0.000000 6.428693 2.808869 4.860309 1.374624 2.462233 1.454856 3.882561 0.000000 5.230520 5.344739 2.713618 2.434448 1.392666 2.450755 2.526972 2.774796 0.000000 6.557897 4.366517 4.142448 1.355441 2.459154 2.835192 3.858069 2.356763 1.438693 0.000000 4.906965 4.638654 4.415653 3.772473 2.541604 1.431948 3.031747 2.495154 3.788571 4.264359 0.000000 7.682304 5.109922 5.053241 2.425632 3.833980 4.326029 5.089139 3.700899 2.563053 1.491343 5.753859 0.000000 2.040497 7.160975 2.474221 5.059204 2.495573 3.238798 1.543076 4.496493 3.412781 4.630257 3.427197 5.824989 0.000000 7.380403 1.812147 6.167598 2.428697 3.770974 2.473573 5.055283 1.438662 4.213394 3.669231 2.826669 4.851710 5.533711 0.000000 6.112437 4.101663 5.804619 4.235552 3.804420 2.456821 4.428150 2.861720 4.905714 5.067211 1.396948 6.505582 4.708001 2.436724 0.000000 7.263730 2.766635 6.568627 3.714789 4.296730 2.853820 5.286058 2.478855 5.085852 4.834725 2.454713 6.130888 5.634781 1.393401 1.427532 0.000000 8.947739 4.731331 6.435621 2.797041 4.971713 5.149234 6.343530 4.169980 3.839897 2.513550 6.519782 1.423323 7.016739 4.994593 7.026577 6.371700 0.000000 7.754592 6.525728 4.931095 3.741924 4.406635 5.245990 5.357476 4.903768 3.014886 2.551726 6.665987 1.422205 6.101083 6.160670 7.587993 7.376852 2.446524 0.000000 10.080620 5.904163 7.465082 4.204962 6.253373 6.535755 7.546878 5.577537 5.021375 3.814098 7.918712 2.460921 8.206316 6.355660 8.432234 7.742294 1.408351 2.823052 0.000000 9.041723 7.420524 6.218188 4.885956 5.816887 6.614453 6.742301 6.147076 4.425220 3.841217 8.041757 2.461532 7.441813 7.308875 8.907359 8.589918 2.822454 1.411101 2.444533 0.000000 10.129517 7.162285 7.379370 5.078100 6.615855 7.173040 7.725469 6.435233 5.264501 4.339984 8.598249 2.849009 8.398839 7.399161 9.286558 8.756562 2.449366 2.450095 1.415935 1.413848 0.000000 3.050116 6.884168 2.114905 4.897268 2.174690 2.778591 1.109714 4.182278 3.350215 4.573820 2.773266 5.877654 2.175486 5.166420 4.116266 5.158134 7.077250 6.220274 8.322981 7.610529 8.562889 0.000000 5.117594 6.394123 2.283491 3.422077 2.133745 3.430602 2.687926 3.865328 1.090587 2.213032 4.668947 2.818737 3.545624 5.303936 5.878480 6.152174 4.226991 2.717371 5.200029 4.072122 5.144960 3.607170 0.000000 4.096096 5.733453 4.099379 4.677422 2.807075 2.198635 2.699356 3.492189 4.185849 4.949115 1.095309 6.430791 2.983688 3.921669 2.154047 3.440906 7.338058 7.179996 8.714529 8.584378 9.274621 2.168829 4.886708 0.000000 2.556214 6.694577 3.446506 5.007489 2.771945 3.001467 2.220786 4.227082 3.862615 4.866077 2.870059 6.168759 1.099104 5.034865 3.981032 4.952590 7.220431 6.658596 8.482673 8.012939 8.838921 2.567209 4.250300 2.457435 0.000000 2.558586 7.363368 2.684855 5.069944 2.820232 3.727109 2.196665 4.760772 3.320659 4.476781 4.199152 5.480294 1.100180 5.889057 5.435982 6.181859 6.675130 5.629170 7.766262 6.891408 7.867019 3.097652 3.278812 3.944829 1.817481 0.000000 6.357988 4.946591 6.484292 5.329834 4.702306 3.451315 5.080880 3.956310 5.894348 6.143550 2.166091 7.591867 5.236628 3.420961 1.094737 2.180060 8.119438 8.649090 9.524306 9.981624 10.379711 4.603645 6.819850 2.481779 4.423636 6.059241 0.000000 8.212050 2.885382 7.653239 4.587594 5.390265 3.947491 6.356413 3.465959 6.148302 5.795140 3.443732 7.011428 6.648509 2.159847 2.194527 1.093674 7.095197 8.310639 8.420112 9.468133 9.523592 6.176687 7.222819 4.339305 5.897247 7.200243 2.512789 0.000000 9.123362 3.729400 6.814171 2.399480 5.019949 4.884136 6.493176 3.684557 4.116880 2.682569 6.154448 2.163179 7.126122 4.243765 6.459585 5.636907 1.093991 3.427896 2.187747 3.916198 3.449580 7.137908 4.737009 7.075319 7.168151 6.883948 7.535405 6.257369 0.000000 6.972976 7.083636 4.070303 4.130098 4.035405 5.117559 4.717522 5.085023 2.696270 2.796503 6.479387 2.193903 5.486324 6.451129 7.551282 7.546746 3.448174 1.094718 3.917505 2.160810 3.431468 5.600941 2.036906 6.836363 6.183866 5.011263 8.566294 8.548637 4.342167 0.000000 2.776560 8.544268 0.993057 5.972340 3.281717 4.538096 2.007080 5.737649 3.685861 5.120664 4.981313 6.004808 2.617607 6.993193 6.373781 7.271945 7.397668 5.791776 8.395153 7.024552 8.240084 2.397320 3.200256 4.469826 3.649115 2.874975 6.935964 8.340447 7.791975 4.864194 0.000000 11.044531 6.009237 8.496647 4.834947 7.142170 7.271196 8.496214 6.173135 5.978868 4.684152 8.604878 3.450534 9.126730 6.752093 8.977217 8.144155 2.171391 3.918724 1.095677 3.438715 2.180770 9.241177 6.241007 9.468640 9.323717 8.700311 10.055688 8.708757 2.522110 5.013173 9.438609 0.000000 9.308022 8.486676 6.467919 5.862829 6.451674 7.395275 7.191777 7.068549 5.071442 4.722284 8.804003 3.450546 7.874751 8.290515 9.757688 9.535164 3.918078 2.173095 3.439377 1.095636 2.179451 8.073756 4.510207 9.253296 8.552230 7.272380 10.814230 10.447615 5.011771 2.477740 7.175320 4.347079 0.000000 11.121420 8.081821 8.360304 6.145502 7.698768 8.268438 8.774669 7.509807 6.337859 5.435729 9.693010 3.944787 9.430697 8.430799 10.366161 9.799984 3.442740 3.443009 2.184366 2.181240 1.095778 9.620601 6.157472 10.369125 9.892281 8.857667 11.460124 10.535888 4.359250 4.332592 9.190243 2.516353 2.513238 0.000000 0.2667079 0.1276936 0.0886454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 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 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= 12090 NPrTT= 60842 LenC2= 10619 LenP2D= 33878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.61D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1257.58880432226 -1257.65590915021 -0.067104827956 -1257.84281341848 -0.186904268272 -1257.85650363640 -0.013690217916 -1257.88567630668 -0.029172670285 -1257.88882312810 -0.003146821412 -1257.88897186358 -0.000148735488 -1257.88900312426 -0.000031260676 -1257.88900608778 -0.000002963517 -1257.88900646632 -0.000000378539 -1257.88900653064 -0.000000064327 -1257.88900653796 -0.000000007318 -1257.88900653810 -0.000000000136 -1257.88900653818 -0.000000000083 -1257.88900653820 -0.000000000016 -1257.88900654 15 1.244619523393e+03 -6.199638562547e+03 2.069506515503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.74337468e-01 6.84620619e-01 6.17849464e-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 17 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 0.015723894 0.015070895 0.003092036 -0.029220591 -0.034131662 -0.010872752 -0.014258984 0.011402119 0.009639105 0.006990981 -0.013210810 -0.004799857 0.018227924 -0.001955434 0.001958670 0.005694606 0.003570582 0.001042673 -0.000417586 -0.002046335 0.005541760 -0.013882490 -0.005398696 -0.003274973 -0.018696184 0.002431657 0.001033169 -0.000862327 0.010034055 0.001951792 -0.002919065 0.017927093 0.004084832 0.012482724 -0.001951041 0.000338710 -0.009905481 -0.017830583 -0.015634612 0.006614948 0.027985087 0.007737351 0.007687981 -0.014639542 -0.003145475 0.018560409 -0.002414702 0.000703010 0.001793101 -0.007414201 -0.006221239 0.002738928 0.005824328 0.003313864 -0.003477818 -0.005435169 -0.007685600 -0.004561914 0.005930486 0.007558640 -0.010984840 0.002304117 0.000583633 0.000374583 -0.001974304 -0.008763751 0.002570000 -0.001940499 -0.000076263 0.003607220 0.001501174 0.000646227 0.002408928 0.001931512 0.002752303 0.001455813 -0.000697118 0.004972983 0.003034267 0.000145368 0.000397854 -0.000856106 -0.002302722 -0.000628152 0.002362278 -0.000639920 -0.000270126 0.002544402 0.001439662 0.002914390 0.004754632 0.005100742 0.001162533 -0.002563650 -0.001749528 -0.003372300 -0.002221103 0.002398258 0.003399224 -0.004799478 0.000735129 -0.000079662 0.034131662 0.008796996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.90326471297 -1257.90332891660 -0.000064203635 -1257.90332891654 0.000000000060 -1257.90332918859 -0.000000272053 -1257.90332923010 -0.000000041503 -1257.90332924195 -0.000000011857 -1257.90332924207 -0.000000000113 -1257.90332924217 -0.000000000101 -1257.90332924217 -0.000000000007 -1257.90332924 9 1.243757095837e+03 -6.163433844862e+03 2.051819333426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703100 -18.784676 -14.005470 -9.993864 -9.974967 -9.974303 -9.964603 -9.961724 -9.949544 -9.945717 -9.932099 -9.931539 -9.930144 -9.923592 -9.921178 -9.912209 -9.911540 -9.910612 -9.907965 -9.902622 -9.181970 -7.007955 -6.994234 -6.993179 -0.958862 -0.884743 -0.810436 -0.786980 -0.779206 -0.769417 -0.749123 -0.717617 -0.687555 -0.680857 -0.676109 -0.670425 -0.610154 -0.597143 -0.583985 -0.548334 -0.545442 -0.526493 -0.502730 -0.490711 -0.477356 -0.461709 -0.448202 -0.440137 -0.425926 -0.419267 -0.410529 -0.403475 -0.400244 -0.391875 -0.386102 -0.384566 -0.376567 -0.373057 -0.351640 -0.346383 -0.342575 -0.333751 -0.318916 -0.312695 -0.306136 -0.304036 -0.301461 -0.271103 -0.267179 -0.266138 -0.262915 -0.260996 -0.246349 -0.229406 -0.224620 -0.213059 -0.209049 -0.107634 -0.078883 -0.071950 -0.041608 -0.035617 -0.019489 -0.013385 0.016102 0.023522 0.028941 0.040381 0.055670 0.080973 0.091712 0.095964 0.102836 0.109129 0.119550 0.126594 0.129058 0.131239 0.132531 0.139167 0.145716 0.148703 0.160094 0.170999 0.173845 0.182750 0.191606 0.198718 0.204039 0.208202 0.220665 0.228348 0.234820 0.240340 0.249414 0.253961 0.259064 0.267436 0.271755 0.274302 0.284172 0.285898 0.288687 0.296168 0.314263 0.317195 0.320001 0.327201 0.332689 0.337654 0.342345 0.346598 0.349054 0.359168 0.364609 0.367684 0.370537 0.374609 0.382400 0.384490 0.389271 0.389638 0.399794 0.404427 0.410248 0.414199 0.415928 0.422237 0.428500 0.433455 0.441449 0.446550 0.450692 0.464756 0.467021 0.475957 0.492347 0.503189 0.508147 0.526412 0.533635 0.547616 0.555149 0.567272 0.577991 0.579743 0.601222 0.605248 0.615467 0.621239 0.632878 0.645481 0.658023 0.669644 0.674679 0.690200 0.697233 0.715702 0.723588 0.730493 0.753639 0.776320 0.785132 0.832665 0.839822 0.873796 0.890020 0.905444 0.911069 0.931987 0.944694 0.955382 0.958951 0.974098 0.992350 1.000088 1.001871 1.009945 1.025758 1.037409 1.053754 1.100896 1.118691 1.133389 1.142120 1.154466 1.172171 1.200352 1.213024 1.226410 1.247845 1.271609 1.309097 1.328794 1.342392 1.443624 1.462277 1.499590 1.519681 1.706959 5.879256 5.913903 5.922011 6.590131 8.858402 22.261027 22.411445 22.484042 22.512371 22.538295 22.545471 22.557713 22.598670 22.607497 22.618271 22.676771 22.681103 22.691389 22.726585 22.758843 22.773836 22.792612 31.565594 41.502781 217.765314 137.016872 29.117981 22.044612 15.958812 15.954780 15.957321 15.952959 15.953852 15.953166 15.952731 15.955032 15.954572 15.954073 15.951722 15.953746 15.954276 15.955831 15.955650 15.955556 15.954065 21.398358 20.478957 20.497431 20.498450 2.487314 1.799728 1.870929 1.705505 1.525133 1.258642 1.807550 1.637001 1.510266 1.778353 1.604670 1.842158 1.528177 1.569739 1.534029 1.487776 1.591565 1.605397 1.323244 1.535442 1.181521 1.482464 1.299210 1.171640 1.343949 1.421071 1.422787 1.482890 1.330638 1.447151 1.326434 1.207207 1.328704 1.235223 1.293936 1.037477 1.617038 1.569158 1.149983 1.647225 1.612772 1.640843 1.408086 1.053144 1.540521 2.314937 0.779025 1.196924 2.090970 1.150290 1.373580 1.977307 1.461020 1.535790 1.412033 1.401891 1.452054 1.527181 1.587458 2.698314 0.841311 0.563087 1.363697 0.980730 0.993077 1.286098 1.289344 1.536289 1.363425 1.261804 1.360689 1.305253 1.672940 1.192916 1.472646 1.344856 1.160298 1.332276 1.568501 1.548339 1.423860 1.436398 1.462086 1.224957 1.489338 1.277228 1.366424 1.332569 1.503418 1.520390 1.395213 1.559097 1.603176 1.325518 1.634814 1.363472 1.434508 1.310294 1.449556 1.559415 1.825240 1.702310 1.934880 1.461235 1.709567 1.412752 1.642938 1.888575 1.855511 1.881527 1.746206 1.831630 1.557693 1.582573 1.781688 1.547652 1.611802 2.105161 1.919601 1.725302 1.980170 1.787270 1.845233 1.895101 2.060630 1.853569 1.673299 1.342088 2.278975 1.942364 1.571941 1.807173 1.674414 1.864464 2.180024 2.363897 2.052869 2.304749 2.217332 1.938507 2.052533 2.346889 2.476875 2.904995 2.665348 2.726924 2.259264 3.136260 2.271362 2.678834 2.694996 2.461163 2.451303 2.767702 2.558367 2.659450 2.258068 2.609879 2.358366 2.569432 2.318625 2.687941 3.154250 2.897233 2.897485 2.785341 2.938207 2.972296 2.936595 2.818982 2.866087 2.848287 2.892847 2.944171 2.736264 2.778164 3.088624 2.841800 2.765413 2.721871 2.748720 2.657848 2.907463 3.066537 3.004503 2.791076 3.148228 3.078358 3.042900 2.765966 2.963575 3.008172 2.878616 3.905297 3.154603 4.889399 16.517764 16.578067 16.508924 3.125583 34.883023 57.407203 57.407630 57.410585 57.406580 57.408769 57.404896 57.405826 57.386018 57.404400 57.400255 57.400107 57.400473 57.403603 57.395554 57.391484 57.382623 57.384015 80.068595 105.847381 561.981569 1.243757095837D+03 PT3874.200S 2018-01-10T10:28:37.000+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 Cl 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 0.016636 0.040648 -0.459536 0.002763 0.390167 0.294475 -0.193643 -0.008403 -0.454279 0.020721 -0.403209 0.347781 -0.755413 -0.311173 -0.264541 -0.250255 -0.392171 -0.398014 -0.230169 -0.243792 -0.237828 0.250987 0.302276 0.239409 0.309147 0.312096 0.237395 0.258832 0.264637 0.253002 0.364622 0.232070 0.231331 0.233432 0.00000 -9.97430 -9.96460 -9.96172 -9.94954 -9.94572 -9.93210 -9.93154 -9.93014 -9.92359 -9.92118 -9.91221 -9.91154 -9.91061 -9.90796 -9.90262 -9.18197 -7.00795 -6.99423 -6.99318 -0.95886 -0.88474 -0.81044 -0.78698 -0.77921 -0.76942 -0.74912 -0.71762 -0.68756 -0.68086 -0.67611 -0.67042 -0.61015 -0.59714 -0.58399 -0.54833 -0.54544 -0.52649 -0.50273 -0.49071 -0.47736 -0.46171 -0.44820 -0.44014 -0.42593 -0.41927 -0.41053 -0.40348 -0.40024 -0.39188 -0.38610 -0.38457 -0.37657 -0.37306 -0.35164 -0.34638 -0.34257 -0.33375 -0.31892 -0.31270 -0.30614 -0.30404 -0.30146 -0.27110 -0.26718 -0.26614 -0.26292 -0.26100 -0.24635 -0.22941 -0.22462 -0.21306 -0.20905 -0.10763 -0.07888 -0.07195 -0.04161 -0.03562 -0.01949 -0.01338 0.01610 0.02352 0.02894 0.04038 0.05567 0.08097 0.09171 0.09596 0.10284 0.10913 0.11955 0.12659 0.12906 0.13124 0.13253 0.13917 0.14572 0.14870 0.16009 0.17100 0.17385 0.18275 0.19161 0.19872 0.20404 0.20820 0.22066 0.22835 0.23482 0.24034 0.24941 0.25396 0.25906 0.26744 0.27175 0.27430 0.28417 0.28590 0.28869 0.29617 0.31426 0.31719 0.32000 0.32720 0.33269 0.33765 0.34234 0.34660 0.34905 0.35917 0.36461 0.36768 0.37054 0.37461 0.38240 0.38449 0.38927 0.38964 0.39979 0.40443 0.41025 0.41420 0.41593 0.42224 0.42850 0.43345 0.44145 0.44655 0.45069 0.46476 0.46702 0.47596 0.49235 0.50319 0.50815 0.52641 0.53363 0.54762 0.55515 0.56727 0.57799 0.57974 0.60122 0.60525 0.61547 0.62124 0.63288 0.64548 0.65802 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-0.03856 0.59367 -0.16569 -0.06786 -0.10933 -0.55892 -0.29787 -0.08119 -0.21591 -0.05997 0.76804 -0.72536 -0.51642 1.39365 2.47720 -1.52345 -0.40055 0.52938 0.76127 0.54426 -0.25946 0.88998 2.23754 0.43639 0.48948 1.66586 -0.88242 -0.98983 -0.00282 -0.00200 -0.00735 -0.00884 -0.01770 -0.00521 -0.04246 -0.06501 -0.03511 -0.04869 0.08004 -0.03605 -0.00784 0.00390 -0.03608 -0.01765 0.00068 0.02752 0.03090 -0.08699 0.00910 0.01905 0.00001 -0.00578 -0.00015 -0.00089 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21436 0.76935 1.17208 1.15698 1.32458 0.39583 0.37901 0.53734 0.02279 0.02425 0.02182 0.74384 1.22401 0.97481 1.00973 1.09285 0.92005 1.79510 1.79216 1.80011 0.22777 0.22815 0.22792 0.82738 0.78876 0.88540 0.80405 0.75036 0.92734 1.13234 0.85946 0.94295 0.92812 1.14229 1.04046 1.25850 0.41472 0.26969 0.47072 1.15971 0.83027 0.88267 0.76368 1.00915 1.04890 0.87792 0.04985 0.12590 0.26886 1.17438 0.81377 0.75274 0.42343 0.92744 0.88157 0.77798 -0.12800 -0.16579 0.16811 1.17432 0.81374 0.74971 0.48373 0.91836 0.89470 0.80131 -0.17390 -0.11902 0.17171 1.17440 0.81397 0.73675 0.62555 0.88207 0.82039 0.85696 0.13005 0.04123 0.09881 1.17433 0.81376 0.76045 0.38229 0.87700 0.90244 0.81295 0.22075 -0.10411 0.17086 1.17432 0.81383 0.74712 0.60170 0.92100 0.93703 0.77364 0.03475 0.21016 0.21187 1.17441 0.81376 0.76799 0.41827 0.93192 0.86332 0.76785 -0.06578 0.06762 0.20782 1.17434 0.81400 0.74871 0.56377 0.91485 0.91743 0.79431 0.08554 0.14704 0.24572 1.17436 0.81381 0.75422 0.46221 0.89659 0.90172 0.80335 -0.09840 -0.17776 0.13798 1.17451 0.81405 0.73257 0.82270 0.84394 0.82561 0.90527 0.23833 0.22971 0.13996 1.17449 0.81377 0.74186 0.74271 0.88369 0.83432 0.81442 -0.00835 0.03427 0.21748 1.17440 0.81410 0.75385 0.54511 0.93914 0.89592 0.77172 0.15586 0.00641 0.20896 1.17438 0.81405 0.75324 0.54609 0.90072 0.92820 0.78801 -0.01590 0.15306 0.21307 1.17439 0.81397 0.75497 0.56255 0.92471 0.91564 0.76679 0.04022 0.19938 0.21188 1.17437 0.81399 0.75128 0.56375 0.92811 0.89943 0.78587 0.06353 0.16352 0.22875 1.17441 0.81411 0.75409 0.53566 0.92521 0.89909 0.78146 0.02597 0.09679 0.22356 1.17441 0.81409 0.75324 0.53364 0.91638 0.90496 0.78527 0.01846 0.13283 0.21719 1.17443 0.81413 0.75749 0.53349 0.93935 0.88475 0.77214 0.14779 0.01718 0.19588 0.51352 0.23992 0.51043 0.20969 0.51676 0.24804 0.50932 0.18206 0.50621 0.18205 0.51472 0.24823 0.51090 0.22900 0.50954 0.19935 0.51885 0.25786 0.47968 0.15837 0.51581 0.25501 0.51606 0.25674 0.51570 0.25399 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 Cl 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 -0.018391 -0.019789 -0.459235 -0.016894 0.374364 0.285332 -0.180191 -0.010714 -0.425420 0.052832 -0.405708 0.331915 -0.726650 -0.248657 -0.265470 -0.254933 -0.364502 -0.372608 -0.230358 -0.250451 -0.236647 0.246563 0.279883 0.235201 0.308618 0.311739 0.237051 0.260097 0.291112 0.223288 0.361945 0.229176 0.227198 0.230305 0.00000 6.77440181e-01 5.93571317e-01 8.54647869e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7219 1.5087 0.2172 2.2996 -118.9938 -138.4664 -142.6615 -9.1576 0.9292 2.9702 14.3801 -5.0925 -9.2876 -9.1576 0.9292 2.9702 -183.1500 -50.2774 48.3347 -49.2637 -55.7264 14.9192 -32.7430 -11.0416 27.8652 2.3792 -6536.9582 -4735.1660 -588.2716 -752.8304 20.1579 -640.0932 -393.0947 -29.2026 -503.7717 -1911.4509 -1338.3336 -871.5444 -39.6153 3.9956 -138.6717 0 -1257.9033292 7.497E-9 3.485E-5 10.6912556,-3.7861266,-6.9051289,-6.8084809,0.6908006,2.2082708 C01 [X(C17H13Br1Cl1N1O1)] 0.6774402 0.5935713 0.0854648 @ 0.000034561 0.000019790 0.000007598 -0.000048706 -0.000064327 -0.000028435 -0.000013023 0.000045793 -0.000017356 0.000030221 0.000008756 0.000003790 -0.000045315 0.000046602 0.000025540 0.000051963 0.000008998 0.000015818 0.000027848 -0.000055441 -0.000017824 -0.000063724 -0.000072923 -0.000052582 0.000049421 -0.000039083 -0.000020213 -0.000032830 0.000036109 0.000031048 -0.000036767 -0.000028411 -0.000016974 0.000003195 -0.000022158 0.000004880 -0.000078857 -0.000054092 -0.000024025 0.000123290 0.000177037 0.000077966 0.000010857 0.000016861 0.000000778 -0.000028718 -0.000077999 -0.000024704 -0.000023901 0.000002906 0.000000145 -0.000007149 0.000000354 -0.000009222 0.000005573 0.000024421 0.000010467 0.000030005 -0.000002771 0.000003506 -0.000001095 -0.000012912 -0.000000516 0.000011251 0.000011533 -0.000003792 -0.000007690 0.000010918 -0.000002621 -0.000003180 0.000001526 -0.000002964 0.000023418 0.000001140 -0.000001979 0.000011441 0.000011599 0.000006029 -0.000003197 0.000015770 0.000006733 -0.000020084 0.000010926 -0.000000053 0.000001062 0.000005995 0.000001177 -0.000002538 -0.000002699 0.000002678 -0.000011889 -0.000026639 0.000013789 0.000004007 0.000003046 0.000011798 0.000000263 -0.000005437 -0.000003340 0.000010288 0.000004812 0.000002860 349.5449999999998 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000237143 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.5449999999998 0 1 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32464.inp" -scrdir="/scratch/" chk=000237143-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 000237143 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 35 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 78.9183361 34.9688527 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 3 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 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| 0.000196 0.000061 0.027717 0.009572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.754368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.9540677691 245 563 245 77 77 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 0 349.5449999999998 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.083466 0.000000 3.317362 7.653453 0.000000 7.052644 3.018755 5.013304 0.000000 4.332385 5.268542 2.419010 2.849138 0.000000 5.066604 4.148401 3.761871 2.488665 1.444678 0.000000 2.950704 6.679434 1.461177 4.375218 1.527178 2.583173 0.000000 6.428693 2.808870 4.860309 1.374624 2.462233 1.454856 3.882561 0.000000 5.230520 5.344739 2.713618 2.434447 1.392667 2.450755 2.526972 2.774797 0.000000 6.557897 4.366518 4.142448 1.355440 2.459154 2.835191 3.858069 2.356763 1.438693 0.000000 4.906966 4.638654 4.415653 3.772473 2.541604 1.431948 3.031747 2.495153 3.788571 4.264358 0.000000 7.682305 5.109922 5.053241 2.425631 3.833979 4.326028 5.089139 3.700898 2.563053 1.491343 5.753858 0.000000 2.040497 7.160975 2.474221 5.059203 2.495572 3.238798 1.543075 4.496493 3.412781 4.630256 3.427197 5.824989 0.000000 7.380403 1.812148 6.167598 2.428697 3.770974 2.473573 5.055283 1.438662 4.213394 3.669230 2.826669 4.851709 5.533711 0.000000 6.112438 4.101664 5.804619 4.235552 3.804421 2.456821 4.428151 2.861720 4.905714 5.067211 1.396949 6.505581 4.708002 2.436724 0.000000 7.263731 2.766635 6.568627 3.714789 4.296731 2.853821 5.286059 2.478855 5.085852 4.834725 2.454713 6.130888 5.634781 1.393401 1.427533 0.000000 8.947739 4.731331 6.435621 2.797041 4.971713 5.149234 6.343530 4.169980 3.839897 2.513550 6.519782 1.423323 7.016738 4.994592 7.026577 6.371700 0.000000 7.754592 6.525728 4.931096 3.741923 4.406635 5.245990 5.357477 4.903768 3.014886 2.551726 6.665987 1.422206 6.101083 6.160670 7.587994 7.376852 2.446525 0.000000 10.080621 5.904163 7.465082 4.204962 6.253374 6.535756 7.546879 5.577537 5.021375 3.814099 7.918712 2.460922 8.206316 6.355660 8.432234 7.742294 1.408351 2.823052 0.000000 9.041723 7.420525 6.218189 4.885956 5.816887 6.614453 6.742302 6.147076 4.425220 3.841217 8.041757 2.461533 7.441813 7.308875 8.907359 8.589919 2.822454 1.411101 2.444533 0.000000 10.129517 7.162284 7.379370 5.078099 6.615855 7.173039 7.725469 6.435233 5.264500 4.339984 8.598248 2.849009 8.398838 7.399160 9.286557 8.756562 2.449366 2.450095 1.415935 1.413848 0.000000 3.050117 6.884168 2.114905 4.897268 2.174690 2.778591 1.109714 4.182278 3.350215 4.573820 2.773266 5.877654 2.175486 5.166420 4.116266 5.158135 7.077251 6.220275 8.322981 7.610530 8.562889 0.000000 5.117595 6.394123 2.283492 3.422076 2.133745 3.430602 2.687926 3.865328 1.090587 2.213031 4.668947 2.818736 3.545624 5.303935 5.878480 6.152174 4.226990 2.717371 5.200029 4.072122 5.144960 3.607171 0.000000 4.096096 5.733454 4.099378 4.677422 2.807075 2.198635 2.699356 3.492188 4.185849 4.949114 1.095309 6.430790 2.983688 3.921669 2.154047 3.440906 7.338057 7.179996 8.714529 8.584378 9.274621 2.168829 4.886708 0.000000 2.556215 6.694577 3.446506 5.007488 2.771945 3.001466 2.220785 4.227082 3.862615 4.866076 2.870059 6.168758 1.099104 5.034865 3.981032 4.952590 7.220431 6.658596 8.482673 8.012939 8.838920 2.567209 4.250300 2.457435 0.000000 2.558586 7.363368 2.684855 5.069944 2.820231 3.727109 2.196665 4.760772 3.320659 4.476780 4.199152 5.480294 1.100180 5.889057 5.435982 6.181860 6.675130 5.629170 7.766263 6.891409 7.867019 3.097652 3.278812 3.944829 1.817481 0.000000 6.357988 4.946591 6.484291 5.329834 4.702305 3.451315 5.080880 3.956309 5.894348 6.143549 2.166091 7.591866 5.236627 3.420961 1.094737 2.180060 8.119437 8.649089 9.524305 9.981624 10.379710 4.603644 6.819850 2.481779 4.423635 6.059241 0.000000 8.212050 2.885382 7.653239 4.587594 5.390265 3.947492 6.356413 3.465959 6.148303 5.795139 3.443732 7.011427 6.648508 2.159847 2.194526 1.093674 7.095196 8.310639 8.420112 9.468133 9.523592 6.176687 7.222819 4.339304 5.897246 7.200243 2.512789 0.000000 9.123362 3.729400 6.814171 2.399480 5.019950 4.884136 6.493177 3.684558 4.116881 2.682570 6.154448 2.163179 7.126122 4.243765 6.459585 5.636907 1.093990 3.427896 2.187747 3.916198 3.449580 7.137908 4.737009 7.075319 7.168151 6.883948 7.535405 6.257369 0.000000 6.972976 7.083636 4.070303 4.130098 4.035405 5.117559 4.717522 5.085023 2.696269 2.796503 6.479387 2.193903 5.486323 6.451129 7.551282 7.546746 3.448174 1.094718 3.917505 2.160810 3.431468 5.600941 2.036906 6.836362 6.183865 5.011263 8.566294 8.548637 4.342167 0.000000 2.776560 8.544268 0.993057 5.972340 3.281716 4.538095 2.007079 5.737649 3.685861 5.120664 4.981313 6.004807 2.617607 6.993193 6.373782 7.271945 7.397668 5.791776 8.395153 7.024552 8.240084 2.397321 3.200256 4.469826 3.649115 2.874975 6.935963 8.340447 7.791975 4.864194 0.000000 11.044531 6.009238 8.496647 4.834947 7.142170 7.271196 8.496215 6.173135 5.978868 4.684153 8.604878 3.450534 9.126729 6.752092 8.977217 8.144156 2.171391 3.918724 1.095676 3.438714 2.180769 9.241177 6.241006 9.468640 9.323716 8.700311 10.055688 8.708757 2.522109 5.013173 9.438609 0.000000 9.308022 8.486676 6.467919 5.862828 6.451674 7.395275 7.191777 7.068548 5.071441 4.722284 8.804002 3.450546 7.874750 8.290514 9.757687 9.535163 3.918077 2.173095 3.439377 1.095635 2.179451 8.073756 4.510206 9.253296 8.552229 7.272379 10.814228 10.447614 5.011771 2.477740 7.175320 4.347079 0.000000 11.121419 8.081821 8.360304 6.145502 7.698768 8.268437 8.774669 7.509807 6.337859 5.435729 9.693010 3.944787 9.430696 8.430799 10.366161 9.799984 3.442740 3.443008 2.184366 2.181239 1.095778 9.620601 6.157471 10.369124 9.892280 8.857667 11.460123 10.535887 4.359250 4.332591 9.190243 2.516352 2.513238 0.000000 C17H13BrClNO 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 0 349.5449999999998 AuxInfo=1/0/N:21,19,20,15,17,18,11,16,9,13,12,6,5,14,10,7,8,1,2,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2/rA:34BrClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s4s9;s6;s10;s1s7;s2s8;s11;s14s15;s12;s12;s17;s18;s19s20;s7;s9;s11;s13;s13;s15;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2667079 0.1276936 0.0886454 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= 12090 NPrTT= 60842 LenC2= 10619 LenP2D= 33878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.61D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1257.62824196283 -1257.68347179489 -0.055229832059 -1257.86025541946 -0.176783624567 -1257.86627308345 -0.006017663989 -1257.89970551854 -0.033432435096 -1257.90298512205 -0.003279603508 -1257.90327265564 -0.000287533591 -1257.90330981554 -0.000037159901 -1257.90331350292 -0.000003687376 -1257.90331392458 -0.000000421660 -1257.90331401076 -0.000000086180 -1257.90331402185 -0.000000011091 -1257.90331402204 -0.000000000191 -1257.90331402206 -0.000000000026 -1257.90331402207 -0.000000000003 -1257.90331402 15 1.243757185072e+03 -6.163434221325e+03 2.051819654462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719558. IVT= 202033 IEndB= 202033 NGot= 939524096 MDV= 485247884 LenX= 485247884 LenY= 485187418 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= 30135 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461527899. 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= 30135 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. 103 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.44D+02 1.72D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.03D+02 2.44D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.39D+00 1.71D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.54D-03 3.03D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.93D-07 4.28D-05. 16 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.82D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.85D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.376 -38.474 302.746 -20.955 -6.084 97.097 615.857 -71.993 618.093 -61.325 -22.761 155.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3180.600S 2018-01-10T10:48:27.000+01:00 -100.70309 -18.78467 -14.00547 -9.99386 -9.97496 -9.97430 -9.96460 -9.96172 -9.94954 -9.94571 -9.93209 -9.93154 -9.93014 -9.92359 -9.92118 -9.91222 -9.91154 -9.91061 -9.90797 -9.90263 -9.18196 -7.00794 -6.99422 -6.99317 -0.95886 -0.88474 -0.81043 -0.78698 -0.77921 -0.76941 -0.74912 -0.71762 -0.68755 -0.68086 -0.67611 -0.67043 -0.61015 -0.59714 -0.58398 -0.54833 -0.54544 -0.52649 -0.50273 -0.49071 -0.47736 -0.46171 -0.44820 -0.44013 -0.42592 -0.41926 -0.41053 -0.40347 -0.40024 -0.39188 -0.38610 -0.38456 -0.37657 -0.37306 -0.35163 -0.34638 -0.34257 -0.33375 -0.31892 -0.31270 -0.30613 -0.30403 -0.30146 -0.27110 -0.26717 -0.26613 -0.26291 -0.26100 -0.24634 -0.22941 -0.22462 -0.21306 -0.20905 -0.10763 -0.07888 -0.07195 -0.04161 -0.03562 -0.01948 -0.01338 0.01609 0.02349 0.02893 0.04038 0.05566 0.08097 0.09171 0.09597 0.10284 0.10913 0.11955 0.12659 0.12906 0.13124 0.13253 0.13917 0.14572 0.14871 0.16009 0.17099 0.17386 0.18276 0.19161 0.19872 0.20404 0.20820 0.22067 0.22834 0.23485 0.24034 0.24947 0.25398 0.25907 0.26746 0.27174 0.27431 0.28417 0.28588 0.28871 0.29619 0.31427 0.31719 0.32000 0.32720 0.33267 0.33768 0.34236 0.34662 0.34906 0.35917 0.36461 0.36768 0.37053 0.37462 0.38239 0.38450 0.38928 0.38963 0.39977 0.40444 0.41026 0.41420 0.41595 0.42222 0.42849 0.43345 0.44143 0.44656 0.45069 0.46476 0.46701 0.47596 0.49232 0.50320 0.50816 0.52642 0.53361 0.54761 0.55511 0.56727 0.57799 0.57976 0.60121 0.60524 0.61544 0.62124 0.63288 0.64547 0.65801 0.66965 0.67468 0.69019 0.69723 0.71570 0.72359 0.73053 0.75363 0.77631 0.78512 0.83268 0.83986 0.87376 0.89003 0.90544 0.91107 0.93199 0.94468 0.95538 0.95893 0.97410 0.99244 1.00010 1.00187 1.00994 1.02576 1.03743 1.05372 1.10090 1.11869 1.13342 1.14213 1.15448 1.17222 1.20037 1.21308 1.22641 1.24787 1.27160 1.30915 1.32879 1.34239 1.44362 1.46228 1.49961 1.51969 1.70696 5.87927 5.91391 5.92200 6.59016 8.85841 22.26103 22.41144 22.48405 22.51237 22.53830 22.54547 22.55771 22.59867 22.60750 22.61827 22.67677 22.68110 22.69139 22.72658 22.75885 22.77384 22.79261 31.56560 41.50279 217.76532 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 Cl 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 -0.018380 -0.019846 -0.459217 -0.016856 0.374522 0.285344 -0.180285 -0.010984 -0.425457 0.052990 -0.405755 0.331799 -0.726663 -0.248623 -0.265504 -0.254916 -0.364470 -0.372547 -0.230360 -0.250394 -0.236648 0.246586 0.279876 0.235239 0.308635 0.311751 0.237067 0.260100 0.291098 0.223289 0.361940 0.229176 0.227181 0.230313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O N C C C C C C C C C C C C C C C C C -0.018380 -0.019846 -0.097277 -0.016856 0.374522 0.285344 0.066300 -0.010984 -0.145581 0.052990 -0.170517 0.331799 -0.106277 -0.248623 -0.028437 0.005185 -0.073372 -0.149258 -0.001185 -0.023213 -0.006335 0.00000 -8.96119022e-01 -1.23225730e-01 -1.80417594e-02 3.32375792e+02 -3.84742825e+01 3.02746374e+02 -2.09549680e+01 -6.08386410e+00 9.70970066e+01 -4.8043 -2.7714 -0.0016 0.0011 0.0018 3.8930 21.2600 29.8762 40.1984 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 21.1127 29.8470 40.1600 50.8563 81.8367 88.8021 121.7736 153.5392 168.5944 173.9203 199.3113 211.6793 232.0503 278.3930 298.9390 328.4510 381.7202 388.6260 401.4416 402.5783 437.1159 465.0026 490.2802 514.5090 531.5501 557.6829 576.2608 581.2576 616.2839 635.3739 686.5919 691.0951 695.6937 699.1280 762.3765 788.7477 803.2859 818.0386 827.6992 849.6306 855.6096 887.9302 898.5006 933.5383 941.8437 968.2352 971.8913 988.5527 989.3333 1012.8489 1022.4815 1032.5909 1058.0121 1059.4567 1079.6907 1091.0728 1137.5162 1160.8062 1172.6470 1187.3505 1197.6271 1202.7943 1220.8143 1245.0359 1275.7907 1296.2126 1307.9301 1325.5080 1355.0198 1366.0460 1381.3372 1387.6680 1414.1143 1425.4550 1427.4514 1443.6368 1485.2521 1505.5924 1531.8906 1584.4707 1594.0890 1605.6937 1615.1179 2973.2238 3066.1751 3126.2905 3133.2632 3136.4376 3149.3310 3155.7468 3158.6895 3160.8606 3170.4830 3175.3377 3195.8332 3527.5284 3.9420 8.9293 10.1805 6.0749 5.8817 5.6506 5.2746 9.9914 6.9713 5.1173 4.4084 5.7583 4.9159 6.7645 5.2087 6.3103 1.2697 7.7163 2.8287 3.5380 3.4789 3.4995 4.0316 6.7232 6.4144 3.5650 7.5365 5.0870 6.4212 6.2230 4.4819 5.7310 2.1153 3.0176 1.5119 2.0598 4.7463 3.6008 2.5604 5.2356 1.2694 4.3450 1.4096 1.5470 1.4559 1.9526 1.4151 2.4082 2.0842 1.3456 2.8335 3.4494 3.1546 3.4225 1.9508 1.8434 1.2517 1.6340 1.0629 1.2000 1.4340 1.2507 1.1956 1.4897 2.6419 1.8786 1.6226 1.5690 4.2568 3.2750 1.7290 6.2874 2.6422 1.5423 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