Gaussian 09 GINC-KIMIK2123 CBGUSER 000020906 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 430.9585095999998 0 1 AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17873.inp" -scrdir="/scratch/" chk=000020906.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000020906 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 79 79 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 16 17 18 18 20 21 22 20 21 19 19 19 16 30 13 9 13 24 12 14 12 15 19 13 16 18 23 17 25 17 26 20 27 21 28 22 22 29 1.8961 1.8901 1.366 1.366 1.3649 1.3651 0.9699 1.2404 1.4165 1.4008 1.0166 1.3843 1.3842 1.395 1.3948 1.4913 1.4569 1.3948 1.3947 1.0871 1.395 1.0796 1.3947 1.0866 1.3949 1.0863 1.3949 1.087 1.3948 1.3948 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 13 8 8 12 12 12 15 13 13 16 9 9 10 7 7 8 9 9 17 10 10 17 6 6 11 14 14 15 11 11 21 3 3 3 4 4 5 1 1 16 2 2 18 20 20 21 6 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 19 19 19 20 20 20 21 21 21 22 22 22 30 13 24 24 12 14 14 15 19 19 16 18 18 10 23 23 8 11 11 17 25 25 17 26 26 11 20 20 15 27 27 21 28 28 4 5 10 5 10 10 16 22 22 18 22 22 21 29 29 111.1174 128.4092 113.4182 118.1218 119.2457 119.2215 121.5327 119.993 120.0168 119.9902 121.0127 118.9879 119.9995 119.2322 120.8474 119.9204 125.2267 118.9709 115.7916 119.2367 125.2357 115.5275 120.0155 121.0825 118.902 119.4469 120.554 119.9991 119.9899 120.0663 119.9438 120.0026 121.6921 118.2599 105.0979 105.5491 113.6285 105.5559 113.5983 112.6339 121.2635 118.7381 119.9984 119.9887 120.0125 119.9987 120.0017 120.1048 119.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 13 13 24 24 9 9 24 24 8 8 14 14 8 8 12 12 15 15 19 19 12 12 19 19 12 12 12 15 15 15 16 16 18 18 13 13 18 18 13 13 16 16 9 9 25 25 10 10 26 26 6 6 11 11 11 11 28 28 1 1 16 16 2 2 18 18 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 16 16 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 19 19 19 19 19 19 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 20 12 14 12 14 7 11 7 11 10 23 10 23 17 25 17 25 9 23 9 23 17 26 17 26 3 4 5 3 4 5 7 8 7 8 6 20 6 20 21 28 21 28 15 27 15 27 14 27 14 27 1 22 1 22 2 22 2 22 21 29 21 29 20 29 20 29 9.6108 -170.3771 179.9794 0.0106 -2.6918 177.3394 -0.001 -178.7897 -177.2216 3.9897 -179.9732 0.0 -0.0051 179.9681 179.9836 -0.0334 0.0154 179.9984 -0.007 -179.9804 -179.9742 0.0523 0.0085 -179.9855 179.9758 -0.0182 179.9737 -59.936 60.0122 0.0064 120.0967 -119.9551 31.1447 -149.9863 -148.8591 30.0099 -0.0029 179.9851 -179.999 -0.011 -179.9897 2.5045 0.0065 -177.4993 -0.0137 179.9882 -179.9983 0.0036 0.0019 180.0 179.996 -0.0059 -0.0138 179.9923 179.9984 0.0045 179.9971 0.0046 -2.4123 177.5952 -179.9875 0.0049 0.0066 179.9989 179.9963 0.004 -0.0111 179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 10731 NPrTT= 55071 LenC2= 9015 LenP2D= 28989. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 4.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00878 0.01339 0.01486 0.01616 0.01658 0.01929 0.01954 0.02031 0.02134 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02174 0.02208 0.02227 0.02244 0.02271 0.02562 0.04305 0.09093 0.10441 0.10755 0.13573 0.15258 0.15943 0.16000 0.16003 0.16019 0.16040 0.18078 0.18553 0.18921 0.21162 0.21935 0.22414 0.22969 0.23541 0.23586 0.23748 0.24437 0.24956 0.25000 0.25000 0.25003 0.25086 0.25193 0.25878 0.28601 0.30093 0.33649 0.35058 0.35122 0.35161 0.35238 0.35294 0.35730 0.37107 0.40252 0.42328 0.42445 0.42604 0.43082 0.44803 0.45025 0.45912 0.45986 0.46310 0.46513 0.46758 0.46971 0.47587 0.48950 0.49740 0.51732 0.51881 0.56635 0.62074 0.82721 1.06763 RFO step: Lambda=-3.18817488D-07. 1 2 0.00091715 0.00000053 0.00000090 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.66881 3.70067 2.66212 2.69085 2.69033 2.57973 1.96350 2.44547 2.69195 2.61158 1.92982 2.67761 2.68792 2.66543 2.66870 2.83961 2.81526 2.72712 2.69023 2.07306 2.66349 2.06020 2.66717 2.06574 2.69589 2.06834 2.64445 2.06867 2.65019 2.67620 2.06477 1.86724 2.24725 2.00099 2.03493 2.03568 2.15840 2.08910 2.10977 2.06112 2.11229 2.04424 2.15531 2.08363 2.09364 2.10198 2.08757 2.11739 2.09851 2.06728 2.08186 2.08353 2.11780 2.07140 2.10023 2.11156 2.13859 2.07540 2.06920 2.12061 2.07644 2.08614 2.09768 2.12730 2.05820 1.85866 1.85945 1.97700 1.83487 1.96218 1.96169 2.07369 2.08795 2.12155 2.08889 2.07700 2.11730 2.07701 2.09906 2.10712 0.00642 -3.13432 3.13289 -0.01090 -0.00323 3.13617 -0.00981 3.13502 3.12621 -0.01213 3.13872 -0.00193 -0.00077 -3.14141 -3.13817 0.00421 0.00115 -3.13964 0.00002 3.14067 3.13951 -0.00302 0.00034 -3.14070 -3.13910 0.00306 3.12260 -1.05248 1.01381 -0.02110 2.08701 -2.12988 -0.01794 3.12044 3.12229 -0.02251 0.00522 -3.13722 -3.13507 0.00567 3.13872 -0.00863 -0.00426 3.13157 -0.00081 3.14102 3.13997 -0.00139 0.00007 3.14142 3.14110 -0.00073 -0.00231 3.13727 3.14011 -0.00350 3.14045 0.00052 0.00439 -3.13554 3.13938 -0.00027 -0.00018 -3.13983 -3.13820 0.00143 0.00174 3.14137 0.00002 0.00001 -0.00004 0.00004 0.00004 -0.00017 -0.00009 0.00004 0.00004 0.00008 0.00000 -0.00004 0.00005 0.00004 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00022 0.00012 -0.00007 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00008 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00012 0.00009 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00015 -0.00014 0.00003 -0.00004 -0.00004 -0.00007 -0.00004 -0.00006 -0.00003 0.00001 -0.00001 -0.00007 -0.00004 -0.00003 -0.00005 -0.00003 -0.00054 0.00023 -0.00013 -0.00011 -0.00004 0.00008 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00007 -0.00017 0.00009 0.00004 -0.00007 0.00002 -0.00001 -0.00002 0.00002 -0.00013 0.00016 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00005 -0.00006 0.00003 -0.00003 0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00004 0.00005 -0.00002 -0.00060 -0.00012 0.00009 0.00018 -0.00032 -0.00023 0.00074 0.00000 0.00115 0.00041 0.00012 0.00011 0.00002 0.00002 -0.00017 -0.00032 -0.00007 -0.00022 0.00003 0.00003 0.00004 0.00005 -0.00003 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00005 0.00002 0.00075 -0.00036 0.00037 -0.00019 -0.00066 0.00017 -0.00030 0.00050 0.00064 0.00011 0.00025 0.00006 0.00002 0.00022 0.00017 -0.00002 0.00003 -0.00008 -0.00003 -0.00015 -0.00018 0.00030 0.00027 0.00000 0.00011 -0.00014 -0.00002 -0.00008 0.00004 -0.00005 0.00007 -0.00003 -0.00015 -0.00014 -0.00027 0.00009 0.00005 -0.00006 0.00010 0.00010 -0.00015 -0.00010 0.00004 0.00001 0.00011 0.00002 -0.00008 0.00008 0.00008 0.00002 -0.00002 0.00002 -0.00003 0.00015 0.00002 0.00002 0.00001 0.00006 0.00003 -0.00009 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00024 0.00017 -0.00006 -0.00011 0.00003 -0.00004 0.00001 -0.00006 0.00005 0.00001 0.00008 0.00000 -0.00008 0.00005 0.00004 -0.00009 -0.00012 0.00019 -0.00007 0.00000 0.00004 -0.00004 0.00005 -0.00006 0.00000 -0.00016 0.00007 0.00009 -0.00004 0.00007 -0.00003 0.00000 -0.00011 0.00011 -0.00003 0.00001 0.00014 -0.00010 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00181 0.00089 0.00046 0.00055 0.00021 0.00029 -0.00083 -0.00065 -0.00057 -0.00039 0.00017 0.00019 0.00008 0.00011 -0.00019 -0.00019 -0.00009 -0.00010 0.00002 -0.00001 0.00004 0.00001 -0.00011 -0.00013 -0.00012 -0.00014 -0.00021 -0.00015 -0.00030 -0.00019 -0.00013 -0.00029 -0.00153 -0.00171 -0.00158 -0.00176 -0.00012 0.00079 -0.00007 0.00085 -0.00032 -0.00032 -0.00038 -0.00038 0.00001 0.00009 0.00001 0.00009 0.00009 0.00001 0.00011 0.00003 0.00014 0.00011 -0.00074 -0.00077 -0.00008 -0.00021 -0.00008 -0.00020 0.00018 0.00020 0.00021 0.00023 0.00017 0.00015 0.00030 0.00028 0.00004 0.00007 -0.00007 0.00012 0.00011 -0.00027 0.00000 0.00006 0.00000 0.00009 0.00000 -0.00011 0.00008 0.00006 -0.00001 -0.00016 -0.00012 -0.00001 0.00011 -0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00007 -0.00002 -0.00005 -0.00005 -0.00001 -0.00003 -0.00002 -0.00077 0.00040 -0.00018 -0.00022 -0.00001 0.00004 -0.00003 -0.00004 0.00008 -0.00003 0.00008 -0.00001 -0.00007 0.00003 0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00008 0.00003 -0.00029 0.00022 0.00006 -0.00005 0.00006 -0.00001 -0.00003 -0.00010 0.00013 -0.00007 -0.00005 0.00017 -0.00013 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 0.00004 0.00000 0.00121 0.00076 0.00055 0.00073 -0.00012 0.00007 -0.00009 -0.00065 0.00058 0.00003 0.00028 0.00031 0.00010 0.00013 -0.00035 -0.00050 -0.00016 -0.00031 0.00005 0.00002 0.00008 0.00006 -0.00014 -0.00010 -0.00017 -0.00013 -0.00021 -0.00015 -0.00027 -0.00017 -0.00011 -0.00024 -0.00151 -0.00096 -0.00195 -0.00139 -0.00031 0.00013 0.00010 0.00055 0.00018 0.00032 -0.00026 -0.00013 0.00007 0.00011 0.00023 0.00026 0.00008 0.00004 0.00004 0.00000 -0.00001 -0.00007 -0.00044 -0.00050 -0.00008 -0.00009 -0.00022 -0.00022 0.00009 0.00023 0.00015 0.00029 0.00014 0.00000 0.00015 0.00001 3.66885 3.70074 2.66204 2.69097 2.69043 2.57945 1.96350 2.44554 2.69195 2.61167 1.92982 2.67749 2.68799 2.66549 2.66870 2.83945 2.81515 2.72712 2.69035 2.07304 2.66344 2.06018 2.66718 2.06574 2.69581 2.06833 2.64440 2.06862 2.65018 2.67617 2.06475 1.86647 2.24765 2.00081 2.03472 2.03567 2.15844 2.08907 2.10973 2.06120 2.11226 2.04432 2.15530 2.08356 2.09367 2.10201 2.08750 2.11734 2.09854 2.06730 2.08190 2.08350 2.11779 2.07145 2.10015 2.11159 2.13830 2.07562 2.06926 2.12056 2.07650 2.08613 2.09765 2.12720 2.05833 1.85858 1.85940 1.97717 1.83474 1.96222 1.96170 2.07369 2.08795 2.12155 2.08889 2.07693 2.11737 2.07697 2.09910 2.10712 0.00763 -3.13356 3.13344 -0.01017 -0.00334 3.13624 -0.00990 3.13438 3.12680 -0.01211 3.13900 -0.00162 -0.00066 -3.14128 -3.13853 0.00371 0.00099 -3.13996 0.00006 3.14069 3.13959 -0.00297 0.00020 -3.14079 -3.13927 0.00293 3.12239 -1.05262 1.01354 -0.02127 2.08690 -2.13012 -0.01945 3.11948 3.12035 -0.02390 0.00491 -3.13709 -3.13497 0.00622 3.13890 -0.00831 -0.00452 3.13145 -0.00074 3.14113 3.14020 -0.00112 0.00014 3.14146 3.14113 -0.00073 -0.00232 3.13720 3.13967 -0.00400 3.14036 0.00043 0.00417 -3.13576 3.13947 -0.00003 -0.00003 -3.13953 -3.13806 0.00144 0.00189 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000036 0.004296 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.621691e-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 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 16 17 18 18 20 21 22 20 21 19 19 19 16 30 13 9 13 24 12 14 12 15 19 13 16 18 23 17 25 17 26 20 27 21 28 22 22 29 1.9414 1.9583 1.4087 1.4239 1.4237 1.3651 1.039 1.2941 1.4245 1.382 1.0212 1.4169 1.4224 1.4105 1.4122 1.5027 1.4898 1.4431 1.4236 1.097 1.4095 1.0902 1.4114 1.0931 1.4266 1.0945 1.3994 1.0947 1.4024 1.4162 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 9 9 13 8 8 12 12 12 15 13 13 16 9 9 10 7 7 8 9 9 17 10 10 17 6 6 11 14 14 15 11 11 21 3 3 3 4 4 5 1 1 16 2 2 18 20 20 21 6 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 19 19 19 20 20 20 21 21 21 22 22 22 30 13 24 24 12 14 14 15 19 19 16 18 18 10 23 23 8 11 11 17 25 25 17 26 26 11 20 20 15 27 27 21 28 28 4 5 10 5 10 10 16 22 22 18 22 22 21 29 29 106.9852 128.7579 114.6483 116.5931 116.6361 123.6674 119.6963 120.8809 118.0936 121.0254 117.1266 123.4904 119.383 119.9566 120.4345 119.6089 121.3174 120.2358 118.4465 119.2816 119.3772 121.3412 118.6825 120.3341 120.9834 122.532 118.9115 118.5565 121.502 118.9711 119.5269 120.1882 121.8851 117.926 106.4932 106.5384 113.2739 105.1301 112.4245 112.3967 118.8137 119.6306 121.5556 119.6843 119.0033 121.3123 119.0038 120.2673 120.7288 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 13 13 24 24 9 9 24 24 8 8 14 14 8 8 12 12 15 15 19 19 12 12 19 19 12 12 12 15 15 15 16 16 18 18 13 13 18 18 13 13 16 16 9 9 25 25 10 10 26 26 6 6 11 11 11 11 28 28 1 1 16 16 2 2 18 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 16 16 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 19 19 19 19 19 19 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 20 12 14 12 14 7 11 7 11 10 23 10 23 17 25 17 25 9 23 9 23 17 26 17 26 3 4 5 3 4 5 7 8 7 8 6 20 6 20 21 28 21 28 15 27 15 27 14 27 14 27 1 22 1 22 2 22 2 22 21 29 21 29 20 29 20 0.3678 -179.5833 179.5015 -0.6245 -0.1849 179.6891 -0.5623 179.6236 179.1189 -0.6951 179.8353 -0.1104 -0.044 -179.9896 -179.8042 0.2414 0.0662 -179.8883 0.0009 179.9471 179.8807 -0.1732 0.0193 -179.9488 -179.8569 0.175 178.9116 -60.3025 58.0871 -1.2088 119.5771 -122.0334 -1.0281 178.788 178.8942 -1.2897 0.2992 -179.7495 -179.6263 0.325 179.8356 -0.4946 -0.2439 179.426 -0.0465 179.967 179.907 -0.0794 0.0038 179.9902 179.9717 -0.0419 -0.1321 179.7525 179.9148 -0.2006 179.9343 0.0297 0.2516 -179.653 179.8731 -0.0152 -0.0106 -179.8989 -179.8056 0.0822 0.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 430.9585095999998 AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673855 0.000000 12.502282 10.342321 0.000000 11.639490 8.666345 2.168897 0.000000 11.370855 9.035814 2.174518 2.174585 0.000000 3.104960 6.044883 9.903854 9.361295 9.062256 0.000000 5.530731 6.356368 7.670496 7.236129 7.215683 2.617990 0.000000 6.504016 5.402608 6.063961 5.262201 5.243154 4.115272 2.346337 0.000000 7.809829 6.657303 4.789247 4.297199 4.277869 5.185925 2.997855 1.416503 0.000000 10.142014 8.340557 2.392269 2.391825 2.377679 7.538177 5.318456 3.690923 2.397579 0.000000 4.179152 4.161451 8.480510 7.535612 7.524764 2.383554 2.326331 2.420831 3.789372 6.111633 0.000000 8.868178 6.989627 3.679414 2.999433 2.982089 6.419427 4.364656 2.416327 1.384272 1.395021 4.813975 0.000000 5.356844 5.304832 7.322342 6.615666 6.595915 2.817210 1.240440 1.400757 2.536540 4.930148 1.456871 3.754298 0.000000 8.181146 7.744304 4.987891 4.987768 4.968469 5.275563 2.827336 2.415996 1.384234 2.789718 4.404959 2.415897 2.964582 0.000000 10.445356 9.245303 2.736309 3.467653 3.454013 7.611739 5.231939 4.184766 2.768264 1.394763 6.523202 2.415938 5.172675 2.415864 0.000000 2.878546 4.679810 9.689971 8.864910 8.705631 1.365124 2.845046 3.658834 4.953919 7.311604 1.394837 6.055300 2.482343 5.367515 7.610750 0.000000 9.547082 8.982518 4.130889 4.647903 4.631002 6.591383 4.150873 3.690752 2.397618 2.415938 5.794975 2.789803 4.358970 1.395038 1.394704 6.753012 0.000000 4.685418 2.855543 8.554536 7.287929 7.465519 3.657850 3.522104 2.816785 4.197489 6.286305 1.394743 4.916516 2.457083 5.104565 6.937528 2.415841 6.434504 0.000000 11.333761 9.004606 1.366042 1.366003 1.364869 8.871739 6.746756 4.916381 3.765893 1.491271 7.302986 2.500277 6.243995 4.280989 2.499722 8.545338 3.781503 7.287096 0.000000 1.896053 4.161637 10.822812 9.834434 9.698716 2.396957 4.215644 4.794586 6.163081 8.469535 2.415989 7.152409 3.757294 6.698585 8.881051 1.394920 8.089948 2.789638 9.616657 0.000000 4.154803 1.890148 9.819262 8.440576 8.602990 4.154743 4.699205 4.187520 5.573259 7.602052 2.415943 6.217920 3.740655 6.489791 8.311370 2.789662 7.826039 1.394911 8.518168 2.415870 0.000000 2.843178 2.855756 10.880831 9.645870 9.652719 3.666675 4.976480 5.006144 6.422036 8.596359 2.789694 7.221752 4.246415 7.177997 9.189628 2.415964 8.559666 2.415915 9.604508 1.394818 1.394765 0.000000 8.832680 6.378237 4.045616 2.879154 2.865001 6.676254 4.897619 2.651037 2.154309 2.154199 4.832045 1.087052 4.050845 3.401566 3.400530 6.117065 3.876855 4.656878 2.705866 7.058743 5.839010 6.939918 0.000000 6.555647 4.724610 6.160438 5.088966 5.052954 4.555884 3.222098 1.016630 2.045652 3.901868 2.548990 2.512433 2.082811 3.288297 4.682822 3.845836 4.441347 2.471150 4.895845 4.763694 3.742864 4.722431 2.303806 0.000000 7.635386 7.856124 6.018848 6.045015 6.025118 4.625707 2.150153 2.721777 2.192229 3.866903 4.162034 3.421825 2.722374 1.079558 3.361855 4.920293 2.099906 5.085897 5.357914 6.296159 6.426399 6.941574 4.332906 3.717946 0.000000 11.492390 10.291333 2.389428 3.717681 3.708531 8.613696 6.219538 5.271233 3.854746 2.165876 7.600835 3.407871 6.234997 3.393126 1.086623 8.668650 2.142636 8.019225 2.725188 9.952627 9.392405 10.275651 4.307846 5.754944 4.236703 0.000000 10.012240 9.864188 4.758085 5.542201 5.526141 6.967208 4.554175 4.568156 3.384362 3.399896 6.469577 3.876062 5.012957 2.155111 2.153507 7.301158 1.086260 7.234148 4.651690 8.673979 8.617645 9.258245 4.963113 5.400363 2.404728 2.462109 0.000000 5.771093 2.934590 7.797594 6.378685 6.748979 4.551666 3.834923 2.548333 3.767009 5.620641 2.172478 4.266659 2.694990 4.823803 6.388657 3.411660 6.054528 1.086950 6.513773 3.875699 2.136116 3.388585 3.903735 2.012737 5.001439 7.449561 6.932617 0.000000 2.941949 2.964677 11.862457 10.553676 10.565603 4.549769 6.044448 6.063315 7.479276 9.610235 3.877645 8.225782 5.334340 8.262352 10.246908 3.402651 9.641587 3.401180 10.565232 2.156724 2.154429 1.087953 7.876865 5.716303 8.027562 11.333420 10.345906 4.281340 0.000000 4.065727 6.451697 9.119290 8.721185 8.380248 0.969897 1.891972 3.568724 4.467217 6.776837 2.426568 5.745168 2.319526 4.420930 6.756467 1.938635 5.697614 3.812802 8.149380 3.206057 4.588915 4.350687 6.119763 4.166974 3.738361 7.733451 6.039333 4.541148 5.314296 0.000000 0.2765100 0.0686968 0.0568930 -14.07809 -10.16038 -10.04886 -10.00757 -9.98817 -9.98235 -9.98101 -9.95820 -9.95376 -9.95018 -9.94946 -9.94805 -9.93587 -9.93383 -9.92802 -1.23249 -1.13782 -1.13604 -1.02466 -1.00074 -0.91015 -0.84842 -0.82832 -0.79876 -0.78122 -0.74837 -0.73209 -0.71297 -0.69581 -0.65909 -0.64398 -0.61006 -0.60263 -0.57746 -0.57528 -0.54763 -0.53872 -0.53558 -0.52924 -0.50138 -0.48776 -0.47506 -0.46551 -0.45314 -0.44198 -0.43496 -0.42283 -0.41967 -0.40939 -0.40675 -0.40508 -0.40313 -0.38420 -0.37699 -0.37516 -0.37201 -0.36939 -0.36444 -0.35339 -0.35279 -0.35042 -0.34224 -0.32764 -0.31488 -0.30919 -0.28278 -0.27809 -0.26824 -0.26548 -0.25263 -0.24635 -0.23655 -0.21976 -0.11072 -0.08402 -0.06853 -0.06142 -0.05806 -0.03647 -0.02130 0.00850 0.03173 0.03506 0.04158 0.04910 0.05467 0.05616 0.05864 0.05973 0.06436 0.08293 0.08468 0.10123 0.11420 0.11932 0.12305 0.13309 0.14100 0.14947 0.15782 0.16457 0.17113 0.17370 0.18556 0.19975 0.20551 0.22128 0.22745 0.23028 0.23132 0.23978 0.24485 0.25549 0.27008 0.27658 0.28645 0.29017 0.29166 0.30200 0.30910 0.31628 0.32747 0.33083 0.33320 0.34158 0.34419 0.36100 0.36278 0.36826 0.36861 0.36909 0.37481 0.37615 0.38185 0.38730 0.39077 0.39735 0.39948 0.40851 0.41882 0.42038 0.42413 0.42864 0.43274 0.44676 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21389 0.79679 1.03589 1.30516 1.32100 0.24769 0.43909 0.50212 0.01844 0.02018 0.01843 1.21317 0.79802 1.37789 0.94912 1.34635 0.52325 0.16689 0.52522 0.02658 0.00869 0.01785 1.13097 0.86127 1.02900 0.89934 1.14807 1.37877 1.40962 0.32425 0.46912 0.49710 1.13098 0.86127 1.02842 0.90513 1.41494 1.21435 1.30500 0.49980 0.36189 0.42518 1.13098 0.86127 1.02841 0.90483 1.41522 1.36844 1.15116 0.49973 0.46149 0.32493 1.13220 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AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.799548 0.000000 12.779151 10.542616 0.000000 11.733385 8.918009 2.269603 0.000000 11.723752 8.841389 2.270048 2.261117 0.000000 3.064377 6.158226 10.148379 9.390001 9.390253 0.000000 5.468990 6.633963 7.737323 7.199824 7.198254 2.501959 0.000000 6.663692 5.610816 6.121442 5.229702 5.206832 4.243081 2.333178 0.000000 7.935523 6.917719 4.880158 4.328356 4.315934 5.276506 2.946446 1.424518 0.000000 10.360093 8.577569 2.432148 2.432697 2.432075 7.719423 5.330671 3.720745 2.448080 0.000000 4.257767 4.255954 8.577209 7.516522 7.488561 2.462742 2.415723 2.467941 3.841964 6.187726 0.000000 9.080266 7.197455 3.722950 3.000403 2.981546 6.583621 4.341561 2.418008 1.416929 1.410487 4.857369 0.000000 5.405410 5.478365 7.394337 6.572132 6.555251 2.861894 1.294089 1.381988 2.530620 4.965916 1.489774 3.748397 0.000000 8.285690 8.119135 5.073324 5.034500 5.035825 5.363482 2.861630 2.509776 1.422384 2.825933 4.559168 2.455148 3.080068 0.000000 10.642242 9.575789 2.788556 3.530317 3.546314 7.792764 5.299179 4.265496 2.842891 1.412217 6.666657 2.455310 5.278931 2.461215 0.000000 2.911045 4.794017 9.868666 8.885841 8.870426 1.365132 2.804454 3.757786 5.028973 7.449273 1.443132 6.175717 2.502523 5.476167 7.769561 0.000000 9.676034 9.353540 4.199878 4.696450 4.709155 6.717173 4.222261 3.774977 2.443530 2.428935 5.955127 2.813704 4.483566 1.409456 1.411405 6.883247 0.000000 4.765055 2.916757 8.674766 7.363209 7.312320 3.740144 3.725730 2.933867 4.344382 6.415864 1.423609 5.010556 2.566447 5.373909 7.159893 2.474936 6.696919 0.000000 11.570286 9.136216 1.408731 1.423937 1.423659 9.065383 6.746420 4.914070 3.808323 1.502658 7.330798 2.498727 6.244558 4.328211 2.537687 8.670288 3.818820 7.331628 0.000000 1.941449 4.232656 11.042980 9.908782 9.886959 2.404548 4.230490 4.933314 6.286720 8.653893 2.467005 7.321495 3.809905 6.853116 9.083870 1.426602 8.262560 2.823606 9.784978 0.000000 4.225920 1.958308 9.989476 8.577662 8.524942 4.200209 4.862731 4.332081 5.743697 7.777858 2.447127 6.368194 3.835493 6.752048 8.555696 2.835752 8.088687 1.399382 8.623657 2.428650 0.000000 2.903149 2.920600 11.110375 9.787648 9.749671 3.696962 5.083399 5.177191 6.597616 8.810032 2.851302 7.417581 4.339831 7.408458 9.440476 2.469009 8.799432 2.454329 9.778769 1.402419 1.416186 0.000000 9.090136 6.505617 4.071625 2.851971 2.815617 6.864225 4.862813 2.631724 2.187668 2.172995 4.835998 1.097015 4.010272 3.453469 3.443641 6.244571 3.910659 4.671394 2.685984 7.236895 5.941298 7.124787 0.000000 6.824651 4.862431 6.183597 5.013064 4.979202 4.766953 3.222425 1.021216 2.070151 3.916365 2.579497 2.508584 2.053368 3.380003 4.746867 4.007836 4.513626 2.503047 4.862685 4.966863 3.863208 4.926854 2.270464 0.000000 7.606536 8.188648 6.138651 6.090226 6.092303 4.589776 2.147771 2.756993 2.175582 3.916103 4.267079 3.439068 2.799873 1.090213 3.452836 4.931260 2.184860 5.318770 5.418249 6.350538 6.630224 7.087242 4.350406 3.756255 0.000000 11.701290 10.622154 2.426870 3.785077 3.810611 8.814829 6.313692 5.358363 3.936029 2.179138 7.756661 3.444767 6.358527 3.452883 1.093144 8.841408 2.185299 8.247084 2.760343 10.166763 9.641300 10.533613 4.342991 5.817427 4.359836 0.000000 10.107068 10.275770 4.839995 5.607163 5.625827 7.072439 4.654498 4.665951 3.431745 3.422197 6.656331 3.908216 5.166629 2.163098 2.170877 7.428637 1.094521 7.533753 4.704451 8.841654 8.906159 9.505268 5.005179 5.486634 2.506803 2.513605 0.000000 5.858696 2.973889 7.875011 6.469734 6.399076 4.658909 4.122716 2.659979 3.944035 5.732812 2.207119 4.326645 2.841197 5.166665 6.638119 3.482307 6.380327 1.094692 6.497603 3.917370 2.142774 3.428128 3.812211 1.898065 5.335458 7.701619 7.314490 0.000000 3.006489 3.024578 12.117420 10.730091 10.689661 4.572299 6.150133 6.248402 7.671595 9.847748 3.943929 8.447219 5.432371 8.500588 10.513840 3.457057 9.890279 3.443365 10.768270 2.169173 2.186495 1.092630 8.095674 5.943273 8.173983 11.606737 10.597423 4.322481 0.000000 4.102714 6.567613 9.290168 8.665998 8.668767 1.039042 1.558193 3.611036 4.463336 6.876148 2.454892 5.828117 2.267127 4.397751 6.848342 1.942140 5.724127 3.868883 8.271459 3.254338 4.635150 4.410821 6.235147 4.306003 3.573697 7.848726 6.042839 4.613565 5.378216 0.000000 0.2672764 0.0669887 0.0541258 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= 230 230 230 230 230 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10731 NPrTT= 55071 LenC2= 8951 LenP2D= 28694. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 4.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1068.20641275809 -1068.16559720052 0.040815557571 -1068.44224604871 -0.276648848192 -1068.42103312132 0.021212927393 -1068.55241857774 -0.131385456417 -1068.56698872291 -0.014570145173 -1068.56770602862 -0.000717305704 -1068.56789308911 -0.000187060491 -1068.56790150108 -0.000008411972 -1068.56790297330 -0.000001472221 -1068.56790319650 -0.000000223198 -1068.56790321160 -0.000000015102 -1068.56790321349 -0.000000001891 -1068.56790321374 -0.000000000253 -1068.56790321378 -0.000000000038 -1068.56790321379 -0.000000000011 -1068.56790321 16 1.047575568041e+03 -5.750161036774e+03 2.006721360595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477175. IVT= 191874 IEndB= 191874 NGot= 4160749568 MDV= 3756098234 LenX= 3756098234 LenY= 3756041149 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08973956e-01 7.40740883e-02 6.64930440e-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 35 35 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012894240 -0.010261653 0.005323421 -0.001152932 0.024610551 -0.005392663 0.034652514 -0.022397317 -0.004735495 -0.007017194 0.035133829 -0.029903335 -0.007527292 0.015958939 0.044403412 -0.036230798 -0.003272625 0.014316487 0.011633822 -0.052991471 -0.006234352 -0.000913007 0.001222548 0.001209968 -0.034786707 -0.001877693 -0.002619212 0.004162520 -0.001164333 -0.001153087 0.009210197 0.028678147 0.000610769 0.008260514 0.017175879 0.004969901 0.015509331 0.037256453 0.004810045 0.015249361 -0.033338408 -0.008685118 0.015644993 -0.009230450 -0.002306560 0.002700827 -0.023314332 0.002313981 0.002128860 -0.000832901 -0.000024424 -0.001460259 0.016976844 -0.002806399 -0.013159432 -0.018980790 -0.005719938 -0.004889875 0.007106777 -0.001653386 0.005135376 -0.010470100 0.000956506 -0.011157867 0.005687135 0.001378372 -0.001786567 0.006222166 0.001577913 -0.006623672 0.003355832 0.002224722 -0.012382311 0.002914713 0.000153224 0.005672770 0.001531117 0.000465197 0.000853445 -0.004876494 -0.001316171 0.004099621 0.001098219 -0.002724739 -0.003679885 0.000821818 0.000583467 0.020747886 -0.012742400 -0.010022506 0.052991471 0.015069424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.60277373197 -1068.60280517055 -0.000031438580 -1068.60280328439 0.000001886156 -1068.60280555954 -0.000002275151 -1068.60280559222 -0.000000032675 -1068.60280560859 -0.000000016375 -1068.60280561017 -0.000000001582 -1068.60280561025 -0.000000000075 -1068.60280561028 -0.000000000035 -1068.60280561 9 1.046080666721e+03 -5.695024554820e+03 1.980073458502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477175. IVT= 191874 IEndB= 191874 NGot= 4160749568 MDV= 3756098234 LenX= 3756098234 LenY= 3756041149 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.319126 -24.311391 -24.311076 -18.800946 -18.792922 -14.090435 -10.164900 -10.059559 -10.014099 -9.999155 -9.990551 -9.987589 -9.968526 -9.967507 -9.961964 -9.957294 -9.956210 -9.946429 -9.943660 -9.940343 -1.198856 -1.125507 -1.116920 -1.013197 -0.983706 -0.912074 -0.837494 -0.823610 -0.786243 -0.771699 -0.746473 -0.730758 -0.712062 -0.691857 -0.658306 -0.643145 -0.610767 -0.601663 -0.574137 -0.568148 -0.542314 -0.526568 -0.524906 -0.522256 -0.497766 -0.484864 -0.475723 -0.459492 -0.453036 -0.438187 -0.437404 -0.424362 -0.420813 -0.409172 -0.401645 -0.398541 -0.398361 -0.379263 -0.377856 -0.374094 -0.370776 -0.368524 -0.361067 -0.360924 -0.353471 -0.345296 -0.343500 -0.330020 -0.316076 -0.301982 -0.282781 -0.277680 -0.269438 -0.264717 -0.256093 -0.252936 -0.239797 -0.219920 -0.122050 -0.092665 -0.079367 -0.073466 -0.064482 -0.048297 -0.027021 -0.002630 0.020328 0.031049 0.031988 0.034275 0.037432 0.039429 0.052954 0.056915 0.057586 0.065344 0.078252 0.093927 0.094981 0.110683 0.115011 0.123246 0.134307 0.138804 0.145128 0.150958 0.163227 0.172909 0.188580 0.195170 0.207165 0.211194 0.217804 0.220431 0.230242 0.238129 0.240914 0.256523 0.270558 0.272435 0.276529 0.282699 0.289548 0.292793 0.303212 0.306020 0.316932 0.319804 0.323111 0.327278 0.337679 0.345337 0.351394 0.356201 0.361632 0.363567 0.371191 0.374795 0.376797 0.379177 0.382878 0.385041 0.392902 0.394301 0.398125 0.414907 0.417661 0.419979 0.425420 0.437636 0.446598 0.447450 0.466170 0.470649 0.482283 0.483428 0.491971 0.497769 0.515439 0.540450 0.561700 0.573036 0.580486 0.587172 0.589902 0.608530 0.615528 0.645539 0.673277 0.684830 0.712977 0.714406 0.720242 0.743366 0.749904 0.759948 0.765953 0.786059 0.804335 0.843268 0.860285 0.865398 0.887130 0.895539 0.916120 0.926152 0.934498 0.942625 0.954886 0.963786 0.986015 1.002810 1.008709 1.018464 1.035867 1.039009 1.073754 1.076744 1.088706 1.105560 1.110325 1.141457 1.150422 1.164274 1.222875 1.258588 1.307464 1.334196 1.354814 1.426808 1.443644 1.679130 1.750329 1.754927 1.855166 2.181118 7.313488 8.091268 22.198551 22.260476 22.393722 22.467203 22.500767 22.522009 22.532065 22.576904 22.612851 22.640432 22.649073 22.668817 22.739200 22.746305 31.471174 41.516555 41.531943 52.884873 52.926664 53.052321 37.166528 37.167018 37.167061 29.115309 29.117202 22.044100 15.964783 15.956992 15.955432 15.956720 15.956692 15.955997 15.953327 15.953410 15.953723 15.954161 15.953199 15.954583 15.955253 15.954189 3.298434 3.866204 3.883871 2.378583 2.569518 2.134455 1.430780 1.586775 0.863930 1.188446 1.668434 1.471401 1.547746 1.544435 2.219847 1.724040 1.727062 1.604454 1.700456 1.908751 1.703403 1.598427 2.709285 2.409386 1.668721 1.448999 1.410922 1.711206 1.507841 1.543575 1.252063 1.487763 1.324538 1.859783 2.372114 3.066426 1.887468 1.710708 2.231659 1.617811 2.814202 1.931573 2.244737 1.782470 3.504041 1.312279 2.049220 2.095434 1.499115 1.201827 1.168379 0.762841 1.294335 1.090713 2.218518 1.100780 1.441984 1.532490 1.774402 1.670407 1.468340 1.538308 1.681765 1.438374 1.920534 1.140831 3.198014 3.794526 1.386645 0.539758 1.393517 0.472284 0.537849 0.201504 0.506042 1.801679 1.982109 1.492760 2.376143 1.399057 1.513882 1.820275 1.917060 1.659404 1.816927 1.602216 1.628064 1.505022 1.105990 1.528142 1.836864 1.867219 1.763754 1.263715 1.345314 1.462494 1.407938 1.906802 1.381221 1.819536 1.681125 1.554581 1.351457 1.822537 1.471486 1.419980 2.244407 1.427819 1.290573 1.923998 1.436638 2.142059 1.939033 2.073743 1.494559 1.579042 2.062598 1.790669 1.506390 1.899295 1.515911 1.897668 2.115698 2.558850 2.020939 1.556370 2.105762 2.228259 1.118079 2.451622 1.550789 1.256392 1.190727 1.413260 1.996086 2.269254 1.502424 1.814650 2.171919 2.852868 2.969248 2.291964 2.126759 3.424952 2.209797 2.039000 2.144468 2.366324 2.615375 2.650118 2.536789 2.210218 2.437400 2.714114 2.847654 3.344597 2.305902 2.846274 2.224118 2.936047 2.606435 3.339256 2.962743 2.647763 2.872081 2.952023 2.806979 3.469346 2.918351 2.850338 2.848518 3.011806 3.001999 2.877117 3.073139 3.097674 3.424281 2.857921 2.965587 2.957066 3.193265 2.969719 3.167638 2.905722 2.934671 2.772158 2.895999 2.977410 3.006923 3.911815 3.101763 5.150462 6.300947 5.150274 6.361931 6.463429 3.352205 3.527513 57.403312 57.405580 57.395421 57.400186 57.397285 57.406511 57.405689 57.403620 57.393686 57.392710 57.390841 57.398205 57.382376 57.381285 80.070556 105.842868 105.845755 135.443512 135.436999 135.431981 1.046080666721D+03 PT3659.300S 2017-04-26T18:34:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br F F F O O N C C C C C C C C C C C C C C H H H H H H H H 0.081311 0.046965 -0.147501 -0.146967 -0.146476 -0.377262 -0.275303 -0.487375 0.547789 0.320237 0.143567 -0.563058 0.158927 -0.339232 -0.407977 0.342177 -0.220996 -0.285823 0.248332 -0.410482 -0.302328 -0.124810 0.260242 0.328259 0.325722 0.272455 0.246981 0.249224 0.276887 0.386513 0.00000 -14.09043 -10.16490 -10.05956 -10.01410 -9.99916 -9.99055 -9.98759 -9.96853 -9.96751 -9.96196 -9.95729 -9.95621 -9.94643 -9.94366 -9.94034 -1.19886 -1.12551 -1.11692 -1.01320 -0.98371 -0.91207 -0.83749 -0.82361 -0.78624 -0.77170 -0.74647 -0.73076 -0.71206 -0.69186 -0.65831 -0.64314 -0.61077 -0.60166 -0.57414 -0.56815 -0.54231 -0.52657 -0.52491 -0.52226 -0.49777 -0.48486 -0.47572 -0.45949 -0.45304 -0.43819 -0.43740 -0.42436 -0.42081 -0.40917 -0.40165 -0.39854 -0.39836 -0.37926 -0.37786 -0.37409 -0.37078 -0.36852 -0.36107 -0.36092 -0.35347 -0.34530 -0.34350 -0.33002 -0.31608 -0.30198 -0.28278 -0.27768 -0.26944 -0.26472 -0.25609 -0.25294 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21519 0.78972 1.02639 1.26681 1.35645 0.25005 0.41947 0.54155 0.01779 0.01946 0.01994 1.21509 0.78971 1.37488 0.91910 1.36235 0.53297 0.16595 0.55238 0.02703 0.00821 0.01872 1.13102 0.86123 1.03123 0.90923 1.13103 1.37413 1.40672 0.33689 0.47623 0.50095 1.13104 0.86124 1.03067 0.91538 1.41029 1.28576 1.20968 0.50573 0.42477 0.39136 1.13104 0.86124 1.03057 0.91548 1.41014 1.29450 1.20134 0.50576 0.42944 0.38681 1.13230 0.85939 0.94979 0.90256 1.20245 1.01021 1.24308 0.35362 0.23299 0.49143 1.13245 0.85929 0.95731 0.90125 1.29775 1.01987 1.07899 0.48250 0.21555 0.42847 1.15910 0.83112 0.82075 0.75956 0.96915 0.99833 1.16286 0.12586 0.18107 0.46725 1.17438 0.81408 0.76621 0.29594 0.81624 0.94636 0.81082 -0.11868 -0.22121 0.19991 1.17428 0.81406 0.75696 0.38450 0.89444 0.90787 0.82951 -0.15823 -0.17806 0.22845 1.17423 0.81394 0.74116 0.47797 0.87887 0.90502 0.85390 -0.06110 -0.21012 0.26849 1.17430 0.81398 0.74382 0.60486 0.91149 0.93657 0.78819 0.11974 0.21666 0.24117 1.17450 0.81396 0.78643 0.22999 0.89097 0.85120 0.75145 0.06603 0.03448 0.15783 1.17437 0.81404 0.75615 0.56336 0.95644 0.91563 0.74636 0.06934 0.11244 0.22177 1.17438 0.81406 0.75229 0.57800 0.96075 0.90205 0.75218 0.17424 0.06349 0.22777 1.17442 0.81386 0.77154 0.32633 0.93924 0.80399 0.79183 -0.12714 0.03445 0.16833 1.17441 0.81409 0.75639 0.53844 0.91413 0.94875 0.74360 -0.06416 0.12519 0.23826 1.17433 0.81397 0.74886 0.54868 0.92882 0.91167 0.78647 0.11084 -0.03990 0.22813 1.17489 0.81367 0.81358 0.36930 0.79522 0.79779 0.68930 0.10465 0.10903 0.08186 1.17445 0.81397 0.73700 0.74038 0.80985 0.89917 0.83974 -0.02409 0.11948 0.28577 1.17446 0.81400 0.73836 0.70282 0.93706 0.76327 0.84173 0.07523 -0.02631 0.26833 1.17440 0.81401 0.75938 0.51381 0.94513 0.90438 0.76250 0.12263 -0.03460 0.19170 0.51180 0.23588 0.49672 0.17547 0.50424 0.17042 0.51061 0.21803 0.51363 0.24396 0.51650 0.27503 0.50769 0.21406 0.43651 0.16097 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 Br Br F F F O O N C C C C C C C C C C C C C C H H H H H H H H 0.077165 0.033611 -0.158657 -0.165905 -0.166323 -0.377835 -0.373428 -0.475062 0.515945 0.346203 0.157626 -0.550772 0.243164 -0.329892 -0.399200 0.303156 -0.189085 -0.211866 0.250716 -0.395723 -0.288959 -0.153342 0.252321 0.327803 0.325339 0.271356 0.242408 0.208470 0.278250 0.402513 0.00000 2.31266027e-01 -9.67874689e-03 2.77846798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5878 -0.0246 0.0706 0.5926 -165.0617 -144.7651 -149.4282 -20.0208 -0.5376 0.2891 -11.9767 8.3199 3.6568 -20.0208 -0.5376 0.2891 232.7290 -91.8235 9.9238 132.3566 -61.6731 4.8134 99.6517 -28.3084 3.0748 2.8569 -14313.5985 -2928.3309 -252.6223 -223.5496 80.8403 148.5648 -65.9923 98.1635 -81.3719 -2871.6153 -2469.9475 -579.1523 -15.6124 23.6859 98.1192 0 -1068.6028056 9.247E-9 3.826E-5 -8.9043808,6.1856667,2.7187141,-14.8849785,-0.3996807,0.2149299 C01 [X(C14H8Br2F3N1O2)] 0.231266 -0.0096787 0.0277847 @ -0.000016006 -0.000015737 -0.000006554 -0.000010171 0.000003560 0.000001783 -0.000032548 0.000044995 0.000001129 0.000002184 0.000041971 -0.000029213 -0.000005626 0.000039075 0.000024148 0.000055516 0.000028700 -0.000018428 0.000008452 -0.000045627 0.000052293 0.000044641 -0.000027313 -0.000026847 0.000043598 0.000095005 0.000030143 0.000043020 0.000040424 0.000000736 0.000030034 -0.000118422 -0.000031939 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AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000020906 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H8Br2F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.9585095999998 0 1 AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19223.inp" -scrdir="/scratch/" chk=000020906-Freq.chk nprocshared=8 mem=31GB #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 000020906 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 79 79 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000043 0.131021 0.031083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.2676066325 238 550 238 78 78 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 30 30 30 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 0 430.9585095999998 AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.799548 0.000000 12.779151 10.542617 0.000000 11.733385 8.918009 2.269603 0.000000 11.723752 8.841390 2.270049 2.261117 0.000000 3.064377 6.158226 10.148379 9.390001 9.390253 0.000000 5.468990 6.633963 7.737323 7.199824 7.198255 2.501959 0.000000 6.663692 5.610816 6.121442 5.229702 5.206832 4.243081 2.333178 0.000000 7.935523 6.917719 4.880158 4.328356 4.315935 5.276506 2.946446 1.424518 0.000000 10.360094 8.577570 2.432148 2.432697 2.432075 7.719423 5.330671 3.720745 2.448081 0.000000 4.257767 4.255954 8.577210 7.516522 7.488561 2.462742 2.415724 2.467941 3.841964 6.187726 0.000000 9.080266 7.197456 3.722951 3.000403 2.981546 6.583621 4.341562 2.418008 1.416929 1.410487 4.857369 0.000000 5.405410 5.478366 7.394337 6.572132 6.555252 2.861894 1.294089 1.381989 2.530620 4.965916 1.489774 3.748398 0.000000 8.285691 8.119136 5.073324 5.034500 5.035824 5.363483 2.861631 2.509776 1.422383 2.825933 4.559168 2.455147 3.080068 0.000000 10.642243 9.575790 2.788556 3.530317 3.546314 7.792764 5.299180 4.265497 2.842891 1.412216 6.666658 2.455310 5.278932 2.461215 0.000000 2.911045 4.794017 9.868667 8.885841 8.870426 1.365132 2.804454 3.757786 5.028973 7.449274 1.443132 6.175717 2.502523 5.476167 7.769562 0.000000 9.676034 9.353540 4.199879 4.696450 4.709155 6.717173 4.222261 3.774977 2.443530 2.428935 5.955127 2.813705 4.483566 1.409456 1.411406 6.883247 0.000000 4.765055 2.916758 8.674766 7.363209 7.312320 3.740144 3.725729 2.933867 4.344382 6.415864 1.423609 5.010556 2.566447 5.373909 7.159893 2.474936 6.696919 0.000000 11.570286 9.136216 1.408731 1.423937 1.423659 9.065383 6.746420 4.914071 3.808323 1.502658 7.330798 2.498727 6.244558 4.328211 2.537687 8.670289 3.818821 7.331627 0.000000 1.941450 4.232656 11.042980 9.908782 9.886959 2.404548 4.230490 4.933314 6.286720 8.653893 2.467005 7.321495 3.809906 6.853117 9.083870 1.426602 8.262560 2.823606 9.784978 0.000000 4.225920 1.958308 9.989476 8.577662 8.524942 4.200209 4.862730 4.332081 5.743697 7.777858 2.447126 6.368194 3.835493 6.752048 8.555696 2.835751 8.088686 1.399383 8.623657 2.428650 0.000000 2.903148 2.920600 11.110375 9.787648 9.749671 3.696962 5.083399 5.177191 6.597616 8.810033 2.851302 7.417581 4.339831 7.408458 9.440477 2.469008 8.799432 2.454330 9.778770 1.402419 1.416186 0.000000 9.090136 6.505618 4.071625 2.851971 2.815616 6.864225 4.862813 2.631724 2.187668 2.172996 4.835998 1.097015 4.010272 3.453469 3.443641 6.244572 3.910659 4.671394 2.685984 7.236895 5.941298 7.124787 0.000000 6.824651 4.862431 6.183597 5.013064 4.979202 4.766952 3.222425 1.021216 2.070151 3.916365 2.579497 2.508585 2.053369 3.380003 4.746867 4.007837 4.513626 2.503047 4.862685 4.966863 3.863208 4.926854 2.270464 0.000000 7.606535 8.188648 6.138652 6.090226 6.092303 4.589776 2.147770 2.756992 2.175581 3.916104 4.267079 3.439068 2.799873 1.090214 3.452837 4.931260 2.184860 5.318769 5.418249 6.350538 6.630224 7.087241 4.350406 3.756255 0.000000 11.701291 10.622155 2.426870 3.785077 3.810611 8.814830 6.313693 5.358363 3.936029 2.179138 7.756662 3.444768 6.358528 3.452883 1.093144 8.841409 2.185300 8.247084 2.760343 10.166764 9.641300 10.533613 4.342991 5.817427 4.359836 0.000000 10.107068 10.275770 4.839996 5.607162 5.625827 7.072439 4.654498 4.665951 3.431744 3.422197 6.656331 3.908215 5.166629 2.163098 2.170877 7.428638 1.094520 7.533753 4.704451 8.841654 8.906159 9.505268 5.005178 5.486634 2.506803 2.513606 0.000000 5.858696 2.973889 7.875011 6.469734 6.399076 4.658910 4.122716 2.659980 3.944035 5.732813 2.207119 4.326645 2.841198 5.166665 6.638120 3.482307 6.380328 1.094692 6.497604 3.917370 2.142774 3.428128 3.812211 1.898065 5.335458 7.701620 7.314490 0.000000 3.006488 3.024579 12.117421 10.730092 10.689662 4.572299 6.150133 6.248402 7.671596 9.847748 3.943929 8.447219 5.432371 8.500588 10.513840 3.457057 9.890279 3.443366 10.768271 2.169173 2.186495 1.092631 8.095675 5.943274 8.173983 11.606738 10.597423 4.322481 0.000000 4.102714 6.567613 9.290168 8.665998 8.668767 1.039042 1.558192 3.611035 4.463336 6.876148 2.454892 5.828117 2.267126 4.397751 6.848342 1.942140 5.724127 3.868883 8.271459 3.254338 4.635150 4.410821 6.235147 4.306003 3.573697 7.848726 6.042839 4.613565 5.378216 0.000000 C14H8Br2F3NO2 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 0 430.9585095999998 AuxInfo=1/0/N:17,15,14,12,18,22,10,21,9,11,20,16,13,19,2,1,3,4,5,8,6,7/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:30BrBrFFFOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;s8;;;s9s10;s7s8s11;s9;s10;s6s11;s14s15;s11;s3s4s5s10;s1s16;s2s18;s20s21;s12;s8;s14;s15;s17;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2672764 0.0669887 0.0541258 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= 10731 NPrTT= 55071 LenC2= 8951 LenP2D= 28694. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 4.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1068.25244879501 -1068.16542775843 0.087021036581 -1068.48982049030 -0.324392731868 -1068.48091201893 0.008908471369 -1068.58187413736 -0.100962118432 -1068.60188246132 -0.020008323955 -1068.60261244400 -0.000729982679 -1068.60281997366 -0.000207529661 -1068.60283586581 -0.000015892148 -1068.60283735708 -0.000001491275 -1068.60283759119 -0.000000234112 -1068.60283760783 -0.000000016641 -1068.60283761321 -0.000000005374 -1068.60283761372 -0.000000000514 -1068.60283761378 -0.000000000053 -1068.60283761380 -0.000000000028 -1068.60283761 16 1.046080550164e+03 -5.695024350050e+03 1.980073355640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477559. IVT= 192258 IEndB= 192258 NGot= 4160749568 MDV= 3756097850 LenX= 3756097850 LenY= 3756040765 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749026 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294667. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 8.11D+02 1.69D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 2.08D+02 2.26D+00. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 1.49D+00 3.64D-01. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 2.75D-03 5.68D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 8.75D-07 8.72D-05. 27 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 1.03D-10 1.01D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 1.33D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.021 -0.087 244.894 1.106 0.755 77.023 565.837 -26.420 522.466 2.355 2.444 117.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791.100S 2017-04-26T18:38:49.000+02:00 -24.31913 -24.31140 -24.31107 -18.80094 -18.79292 -14.09043 -10.16490 -10.05956 -10.01410 -9.99916 -9.99055 -9.98759 -9.96853 -9.96751 -9.96196 -9.95729 -9.95621 -9.94643 -9.94367 -9.94035 -1.19886 -1.12551 -1.11692 -1.01320 -0.98371 -0.91207 -0.83750 -0.82361 -0.78624 -0.77170 -0.74648 -0.73076 -0.71206 -0.69186 -0.65831 -0.64315 -0.61077 -0.60167 -0.57414 -0.56815 -0.54232 -0.52657 -0.52491 -0.52226 -0.49777 -0.48487 -0.47573 -0.45949 -0.45304 -0.43819 -0.43740 -0.42436 -0.42081 -0.40917 -0.40165 -0.39854 -0.39836 -0.37926 -0.37786 -0.37409 -0.37078 -0.36852 -0.36107 -0.36093 -0.35347 -0.34530 -0.34350 -0.33002 -0.31608 -0.30198 -0.28278 -0.27769 -0.26944 -0.26471 -0.25609 -0.25294 -0.23980 -0.21992 -0.12205 -0.09267 -0.07937 -0.07347 -0.06448 -0.04830 -0.02702 -0.00263 0.02032 0.03105 0.03199 0.03427 0.03743 0.03941 0.05295 0.05692 0.05758 0.06534 0.07825 0.09393 0.09498 0.11068 0.11501 0.12325 0.13431 0.13880 0.14512 0.15096 0.16322 0.17291 0.18858 0.19517 0.20716 0.21119 0.21779 0.22042 0.23024 0.23814 0.24090 0.25653 0.27057 0.27243 0.27653 0.28269 0.28956 0.29279 0.30321 0.30602 0.31693 0.31980 0.32312 0.32727 0.33767 0.34534 0.35139 0.35619 0.36163 0.36356 0.37117 0.37481 0.37678 0.37918 0.38287 0.38502 0.39291 0.39430 0.39813 0.41491 0.41766 0.41998 0.42543 0.43765 0.44660 0.44744 0.46618 0.47065 0.48228 0.48342 0.49197 0.49777 0.51544 0.54045 0.56170 0.57304 0.58049 0.58717 0.58991 0.60853 0.61553 0.64554 0.67327 0.68482 0.71297 0.71441 0.72025 0.74336 0.74990 0.75994 0.76595 0.78607 0.80431 0.84327 0.86026 0.86539 0.88713 0.89554 0.91612 0.92615 0.93450 0.94262 0.95488 0.96378 0.98601 1.00282 1.00870 1.01846 1.03587 1.03900 1.07375 1.07673 1.08870 1.10555 1.11032 1.14147 1.15042 1.16428 1.22287 1.25859 1.30746 1.33420 1.35481 1.42680 1.44364 1.67913 1.75033 1.75493 1.85517 2.18112 7.31348 8.09127 22.19855 22.26048 22.39372 22.46720 22.50077 22.52200 22.53206 22.57690 22.61285 22.64043 22.64907 22.66881 22.73920 22.74630 31.47118 41.51656 41.53194 52.88487 52.92666 53.05232 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 Br Br F F F O O N C C C C C C C C C C C C C C H H H H H H H H 0.077172 0.033596 -0.158651 -0.165890 -0.166331 -0.377832 -0.373431 -0.475033 0.515867 0.346138 0.157662 -0.550787 0.243197 -0.329912 -0.399149 0.303101 -0.189047 -0.211877 0.250723 -0.395726 -0.288975 -0.153305 0.252335 0.327793 0.325356 0.271363 0.242408 0.208481 0.278244 0.402512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br F F F O O N C C C C C C C C C C C C C C 0.077172 0.033596 -0.158651 -0.165890 -0.166331 0.024680 -0.373431 -0.147240 0.515867 0.346138 0.157662 -0.298451 0.243197 -0.004556 -0.127786 0.303101 0.053361 -0.003397 0.250723 -0.395726 -0.288975 0.124939 0.00000 -2.30986509e-01 -2.64374802e-03 -3.12725693e-02 3.46021424e+02 -8.72708127e-02 2.44893902e+02 1.10616439e+00 7.54779838e-01 7.70226316e+01 -10.0451 -0.0006 0.0004 0.0005 2.8347 4.0438 4.4821 13.9162 38.7179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5964 13.3974 38.6445 41.0902 62.9402 104.6514 109.1947 110.2763 119.3912 134.5118 176.1133 182.2011 187.6410 242.7068 253.9471 283.9062 302.0432 330.0568 333.9766 334.7780 369.4431 429.6012 430.7266 441.3292 465.1044 490.7248 516.8608 532.5412 534.4600 601.6971 609.4126 614.3263 651.2280 660.3812 686.7583 687.5816 695.4710 743.0520 763.1823 815.3649 818.2841 840.3401 863.3385 886.8176 889.1053 899.6702 941.9523 950.9073 984.5938 984.6396 1009.8533 1011.9358 1058.8901 1085.8697 1107.8171 1113.1132 1173.0869 1189.2669 1224.9131 1267.4249 1270.0719 1303.9118 1321.6098 1332.7136 1390.1017 1392.7810 1400.8182 1417.4241 1433.1629 1486.9884 1536.4874 1552.2084 1562.1466 1606.1155 1624.7848 1628.7213 2746.7857 3128.5533 3145.4497 3155.2869 3179.2675 3181.8237 3208.1087 3549.0354 19.1259 11.6538 6.7882 16.9444 5.9958 22.7670 14.8733 11.1347 8.5666 6.9289 4.6527 12.4953 10.7290 3.7337 14.2375 9.4262 6.5931 8.8796 8.6154 8.8619 8.0956 8.3891 4.9905 9.8695 5.3079 4.4200 9.1956 5.8789 3.2617 8.0958 2.9161 8.1336 2.0272 10.2137 8.8307 5.4555 2.2646 9.3978 5.0384 6.9017 1.3483 1.6751 6.0903 1.6514 1.4055 9.0770 1.3272 1.1218 6.2915 8.3613 5.9813 1.3211 5.3105 2.7300 1.7233 2.7347 2.0634 1.0915 1.9512 2.5455 2.4656 3.4869 1.6837 1.8188 6.0299 5.4284 5.6449 2.5793 3.3730 2.9037 3.2325 3.6586 3.3932 5.1724 5.8535 3.5188 1.0705 1.0925 1.0911 1.0892 1.0936 1.0957 1.0951 1.0755 0.0010 0.0012 0.0060 0.0169 0.0140 0.1469 0.1045 0.0798 0.0719 0.0739 0.0850 0.2444 0.2226 0.1296 0.5410 0.4476 0.3544 0.5699 0.5662 0.5852 0.6510 0.9122 0.5455 1.1326 0.6765 0.6271 1.4474 0.9823 0.5489 1.7269 0.6381 1.8085 0.5065 2.6244 2.4539 1.5196 0.6454 3.0571 1.7290 2.7034 0.5319 0.6969 2.6746 0.7652 0.6546 4.3287 0.6938 0.5976 3.5935 4.7762 3.5938 0.7971 3.5082 1.8966 1.2461 1.9963 1.6730 0.9096 1.7249 2.4092 2.3433 3.4929 1.7327 1.9033 6.8652 6.2042 6.5264 3.0532 4.0818 3.7829 4.4962 5.1936 4.8787 7.8613 9.1045 5.4997 4.7587 6.3003 6.3601 6.3888 6.5128 6.5357 6.6405 7.9814 0.1344 0.2713 0.4727 0.2483 3.6279 0.7189 2.1227 0.6479 0.0576 0.0695 0.9805 3.3268 0.2958 1.6054 1.8271 3.4022 0.0011 2.4695 0.4212 0.0232 11.3783 27.5567 1.1477 1.7819 12.4908 1.1731 5.8706 4.9349 3.8389 67.7293 19.5875 5.1657 22.7388 59.8815 21.9227 0.9644 27.7900 14.3278 28.0660 17.4880 69.5209 11.3816 31.5919 60.8511 4.3523 17.2884 55.0682 86.9006 28.8426 212.6311 149.8195 4.7917 89.8314 64.6334 2.2685 40.2253 159.0070 1.3357 146.2184 95.9076 100.0342 144.3799 339.8147 202.5960 8.6688 12.2418 121.7581 230.8357 58.7586 240.3355 356.3238 67.6741 191.6454 7.7900 50.5971 30.4907 628.4383 4.6471 7.7987 7.4055 0.5280 2.0961 9.2512 14.6827 35 35 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.09 -0.01 -0.02 0.48 0.32 0.38 -0.34 -0.31 -0.35 -0.38 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.10 0.00 -0.01 0.29 0.13 -0.04 0.17 -0.13 0.03 0.17 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.01 -0.28 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.01 -0.29 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.01 -0.38 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