Gaussian 09 GINC-KIMIK2025 CBGUSER 000187318 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 492.94542239999964 0 1 AuxInfo=1/0/N:20,24,22,21,23,15,25,14,16,19,18,13,12,17,2,1,5,6,3,4,7,8,9,11,10/E:(17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,24.1/rA:30BrBrFFFFFFFOO1CCC3C3C3CC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s3s4;s5s6s12;;s14;s10;s7s8s9s12;s10s11s13;s1s14s16;s15;s16s20;s14;s15;s22;s2s23s24;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21248.inp" -scrdir="/scratch/" chk=000187318.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 000187318 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 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 20 20 21 22 22 23 23 24 24 19 25 12 12 13 13 17 17 17 16 18 18 13 17 18 15 19 22 20 23 19 21 21 26 27 24 28 25 29 25 30 1.8954 1.9088 1.3498 1.3514 1.3474 1.3504 1.3359 1.3371 1.3372 1.4092 1.3743 1.1929 1.5623 1.566 1.5514 1.4243 1.4325 1.4313 1.4336 1.4309 1.377 1.4232 1.37 1.0924 1.0907 1.373 1.0934 1.371 1.0921 1.4225 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 3 4 4 13 5 5 5 6 6 12 15 15 19 14 14 20 10 10 19 7 7 7 8 8 9 10 10 11 1 1 14 15 15 21 16 16 20 14 14 24 15 15 25 22 22 25 2 2 23 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 4 13 17 13 17 17 6 12 18 12 18 18 19 22 22 20 23 23 19 21 21 8 9 12 9 12 12 11 13 13 14 16 16 21 26 26 20 27 27 24 28 28 25 29 29 25 30 30 23 24 24 119.7691 102.4314 110.4931 109.5593 109.2696 109.4462 114.907 102.7705 110.9776 109.4869 110.6351 108.6251 113.7593 118.2924 118.8441 122.8635 120.2989 119.4848 120.2163 122.1505 114.4504 123.175 105.238 105.2644 113.3035 104.9352 113.6688 113.5627 127.3052 105.0497 127.6225 121.3472 119.5086 119.1431 120.7921 118.6544 120.5532 118.2966 118.9161 122.7852 120.8757 119.472 119.6522 119.6014 118.7969 121.6017 119.5732 120.7914 119.6354 120.0389 118.3404 121.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 3 3 3 4 4 4 17 17 17 3 3 3 4 4 4 13 13 13 5 5 6 6 12 12 19 19 22 22 15 15 22 22 15 15 19 19 14 14 23 23 14 14 20 20 10 10 21 21 10 10 19 19 15 15 26 26 14 14 28 28 15 15 29 29 22 22 30 30 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 16 16 18 18 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 19 21 11 13 5 6 18 5 6 18 5 6 18 7 8 9 7 8 9 7 8 9 10 11 10 11 10 11 20 23 20 23 1 16 1 16 24 28 24 28 21 26 21 26 25 29 25 29 1 14 1 14 20 27 20 27 16 27 16 27 25 30 25 30 2 24 2 24 2 23 2 23 -66.5779 118.7012 -4.7275 176.9065 48.6659 -64.7468 172.662 -63.3038 -176.7165 60.6923 173.2485 59.8358 -62.7553 178.0588 -61.8578 58.02 -70.3666 49.7168 169.5946 52.9869 173.0703 -67.0519 -7.5094 174.1315 104.0026 -74.3565 -132.3082 49.3328 -0.1138 179.9099 179.8991 -0.0773 -179.2392 0.3819 0.7474 -179.6315 0.0634 -179.816 -179.9232 0.1975 -0.2839 179.9136 179.6923 -0.1102 0.0241 179.9968 -179.9523 0.0205 5.0948 -174.5333 179.3518 -0.2763 174.5408 -4.9473 -0.1191 -179.6073 0.3967 179.8638 -179.8046 -0.3375 0.0043 -179.9508 179.8835 -0.0716 -179.9669 0.0455 0.0611 -179.9265 179.9518 -0.0604 -0.0926 179.8953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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= 12561 NPrTT= 65490 LenC2= 10218 LenP2D= 32585. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 3.26D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00245 0.00524 0.00741 0.01682 0.01704 0.01709 0.01912 0.01940 0.01965 0.01984 0.02044 0.02072 0.02118 0.02133 0.02152 0.02189 0.02203 0.02282 0.02375 0.04257 0.05048 0.05792 0.07207 0.08034 0.08687 0.09011 0.14251 0.15878 0.15957 0.15993 0.16002 0.16019 0.16071 0.17635 0.17924 0.18351 0.19068 0.21183 0.21428 0.22494 0.22576 0.23148 0.23672 0.24244 0.24470 0.24885 0.24971 0.25023 0.25057 0.25585 0.25841 0.26365 0.27250 0.28857 0.31192 0.34429 0.34506 0.34535 0.34565 0.34587 0.36693 0.38365 0.38924 0.38934 0.40061 0.40518 0.41107 0.41898 0.42076 0.43328 0.47418 0.48524 0.48928 0.49341 0.50277 0.52828 0.54084 0.55118 0.55866 0.56010 0.57766 0.59128 1.04082 RFO step: Lambda=-4.41623406D-08. 1 2 0.00079195 0.00000029 0.00000021 0.00000002 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 A50 A51 A52 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 3.67961 3.70041 2.67289 2.66614 2.68418 2.67160 2.66346 2.63788 2.63820 2.70751 2.61778 2.33701 2.97381 2.96173 2.95117 2.74550 2.71833 2.70790 2.70695 2.70855 2.64045 2.69488 2.62775 2.06865 2.06447 2.63762 2.06657 2.62964 2.06766 2.69618 2.06605 2.11244 1.88139 1.88864 1.87775 1.90840 1.88195 2.02118 1.87492 1.86362 1.90492 1.87506 1.88369 2.05448 2.06000 2.06776 2.15543 2.09178 2.08464 2.10676 2.05421 2.09911 2.12658 1.88865 1.89028 1.91652 1.89336 1.92473 1.94891 2.23870 1.88447 2.15977 2.10957 2.07721 2.09640 2.11103 2.07994 2.09221 2.08055 2.09009 2.11254 2.11621 2.08256 2.08442 2.09213 2.08002 2.11104 2.08511 2.10304 2.09504 2.09063 2.07202 2.12053 -2.39239 0.83467 0.06612 -3.05153 1.05709 -0.94991 -3.07858 -0.98774 -2.99474 1.15977 -3.11732 1.15886 -0.96981 3.11305 -1.09043 1.01602 -1.14516 0.93454 3.04099 0.99842 3.07813 -1.09861 0.91723 -2.20175 2.94972 -0.16925 -1.20922 1.95498 0.00362 -3.14138 -3.13765 0.00053 3.13880 0.00000 -0.00313 3.14125 -0.00016 -3.14126 -3.14141 0.00067 -0.00141 3.13773 -3.13955 -0.00041 -0.00071 3.14052 3.13744 -0.00452 0.08368 -3.06065 3.13837 -0.00596 3.06071 -0.08504 0.00821 -3.13754 -0.00440 3.14141 3.13966 0.00228 -0.00005 -3.14092 3.14105 0.00018 -3.14137 0.00051 0.00060 -3.14071 -3.14144 -0.00013 -0.00056 3.14075 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00007 0.00002 0.00005 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00004 -0.00007 0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00001 -0.00006 -0.00008 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00005 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00038 0.00031 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00077 0.00079 0.00082 0.00080 0.00083 0.00086 0.00076 0.00079 0.00082 -0.00041 -0.00048 -0.00037 -0.00044 -0.00035 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00013 0.00007 -0.00001 -0.00007 -0.00008 -0.00006 0.00006 0.00008 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00010 0.00001 -0.00013 0.00005 0.00012 0.00010 -0.00003 -0.00001 0.00006 -0.00002 -0.00003 0.00003 -0.00001 0.00005 0.00000 -0.00007 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00002 0.00005 0.00001 -0.00015 0.00006 -0.00001 -0.00008 -0.00001 0.00012 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00002 0.00004 -0.00006 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00006 -0.00002 -0.00004 -0.00003 0.00007 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00020 0.00017 -0.00015 -0.00012 -0.00012 -0.00022 -0.00017 -0.00018 -0.00028 -0.00003 -0.00003 -0.00013 -0.00012 -0.00007 -0.00002 -0.00010 -0.00006 -0.00001 -0.00017 -0.00012 -0.00007 -0.00060 -0.00090 -0.00061 -0.00091 -0.00045 -0.00076 -0.00004 -0.00002 0.00002 0.00005 -0.00009 -0.00023 -0.00015 -0.00029 -0.00007 -0.00002 -0.00001 0.00005 0.00015 0.00013 0.00012 0.00011 0.00001 0.00002 0.00003 0.00004 -0.00009 0.00005 0.00026 0.00040 0.00008 0.00015 -0.00029 -0.00022 0.00001 -0.00006 0.00003 -0.00004 0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00005 -0.00004 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00012 -0.00017 0.00003 -0.00019 0.00011 0.00009 0.00007 -0.00002 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00008 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00004 0.00007 -0.00001 -0.00018 0.00008 -0.00002 -0.00012 0.00004 0.00016 0.00005 -0.00011 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00006 -0.00006 0.00002 0.00007 -0.00008 -0.00009 0.00001 0.00008 0.00002 0.00005 -0.00004 -0.00001 0.00009 -0.00009 -0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00018 0.00055 0.00016 -0.00014 -0.00014 -0.00026 -0.00021 -0.00021 -0.00033 -0.00002 -0.00002 -0.00014 0.00065 0.00073 0.00080 0.00069 0.00077 0.00085 0.00060 0.00067 0.00075 -0.00101 -0.00138 -0.00098 -0.00135 -0.00080 -0.00117 -0.00004 -0.00004 0.00003 0.00003 -0.00011 -0.00018 -0.00018 -0.00025 -0.00005 -0.00001 0.00002 0.00006 0.00013 0.00012 0.00013 0.00012 0.00001 0.00002 0.00001 0.00002 0.00004 0.00011 0.00025 0.00033 -0.00001 0.00009 -0.00023 -0.00014 0.00000 -0.00010 0.00002 -0.00008 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00005 0.00000 -0.00003 0.00003 3.67961 3.70041 2.67289 2.66614 2.68430 2.67143 2.66348 2.63769 2.63831 2.70760 2.61785 2.33699 2.97374 2.96171 2.95117 2.74548 2.71832 2.70788 2.70698 2.70855 2.64038 2.69491 2.62774 2.06864 2.06448 2.63761 2.06657 2.62964 2.06767 2.69618 2.06605 2.11242 1.88148 1.88860 1.87782 1.90839 1.88177 2.02126 1.87491 1.86350 1.90496 1.87522 1.88374 2.05437 2.06001 2.06779 2.15539 2.09180 2.08460 2.10678 2.05428 2.09904 2.12659 1.88872 1.89020 1.91643 1.89336 1.92481 1.94894 2.23875 1.88443 2.15976 2.10967 2.07712 2.09639 2.11099 2.07994 2.09226 2.08056 2.09011 2.11251 2.11621 2.08253 2.08444 2.09215 2.07999 2.11104 2.08509 2.10306 2.09503 2.09063 2.07203 2.12053 -2.39236 0.83449 0.06666 -3.05137 1.05695 -0.95005 -3.07884 -0.98795 -2.99496 1.15944 -3.11734 1.15884 -0.96995 3.11370 -1.08970 1.01682 -1.14447 0.93531 3.04184 0.99902 3.07880 -1.09786 0.91622 -2.20313 2.94875 -0.17060 -1.21002 1.95381 0.00358 -3.14142 -3.13762 0.00056 3.13869 -0.00019 -0.00331 3.14100 -0.00021 -3.14127 -3.14139 0.00073 -0.00128 3.13785 -3.13942 -0.00029 -0.00070 3.14053 3.13745 -0.00450 0.08372 -3.06054 3.13863 -0.00563 3.06070 -0.08495 0.00798 -3.13768 -0.00440 3.14131 3.13968 0.00220 -0.00001 -3.14091 3.14105 0.00015 -3.14134 0.00049 0.00062 -3.14074 -3.14149 -0.00012 -0.00059 3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.003752 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.157077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 20 20 21 22 22 23 23 24 24 19 25 12 12 13 13 17 17 17 16 18 18 13 17 18 15 19 22 20 23 19 21 21 26 27 24 28 25 29 25 30 1.9472 1.9582 1.4144 1.4109 1.4204 1.4138 1.4094 1.3959 1.3961 1.4328 1.3853 1.2367 1.5737 1.5673 1.5617 1.4529 1.4385 1.433 1.4325 1.4333 1.3973 1.4261 1.3905 1.0947 1.0925 1.3958 1.0936 1.3915 1.0942 1.4268 1.0933 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 3 3 3 4 4 13 5 5 5 6 6 12 15 15 19 14 14 20 10 10 19 7 7 7 8 8 9 10 10 11 1 1 14 15 15 21 16 16 20 14 14 24 15 15 25 22 22 25 2 2 23 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 4 13 17 13 17 17 6 12 18 12 18 18 19 22 22 20 23 23 19 21 21 8 9 12 9 12 12 11 13 13 14 16 16 21 26 26 20 27 27 24 28 28 25 29 29 25 30 30 23 24 24 121.0338 107.7956 108.211 107.5872 109.3434 107.8281 115.8049 107.4253 106.7776 109.1437 107.4328 107.9272 117.7131 118.0293 118.4739 123.4968 119.8504 119.4409 120.7084 117.6977 120.27 121.8439 108.2119 108.3052 109.8084 108.4813 110.2788 111.6646 128.2679 107.9719 123.7454 120.8697 119.0153 120.1148 120.9534 119.172 119.8745 119.2066 119.7533 121.0397 121.2497 119.3221 119.4282 119.8701 119.1763 120.9536 119.4678 120.4951 120.0371 119.7841 118.7183 121.4977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 3 3 3 4 4 4 17 17 17 3 3 3 4 4 4 13 13 13 5 5 6 6 12 12 19 19 22 22 15 15 22 22 15 15 19 19 14 14 23 23 14 14 20 20 10 10 21 21 10 10 19 19 15 15 26 26 14 14 28 28 15 15 29 29 22 22 30 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 16 16 18 18 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 19 21 11 13 5 6 18 5 6 18 5 6 18 7 8 9 7 8 9 7 8 9 10 11 10 11 10 11 20 23 20 23 1 16 1 16 24 28 24 28 21 26 21 26 25 29 25 29 1 14 1 14 20 27 20 27 16 27 16 27 25 30 25 30 2 24 2 24 2 23 2 -137.0741 47.8229 3.7882 -174.8396 60.5668 -54.426 -176.3898 -56.5934 -171.5862 66.4501 -178.6094 66.3978 -55.566 178.3647 -62.477 58.2135 -65.613 53.5453 174.2358 57.2054 176.3637 -62.9457 52.5533 -126.151 169.0068 -9.6976 -69.2833 112.0123 0.2077 -179.9878 -179.774 0.0306 179.8401 -0.0001 -0.1792 179.9806 -0.009 -179.9808 -179.9896 0.0386 -0.0809 179.7787 -179.8829 -0.0233 -0.0407 179.9383 179.7621 -0.2589 4.7944 -175.3624 179.8156 -0.3412 175.3657 -4.8724 0.4703 -179.7679 -0.2519 179.9895 179.8895 0.1308 -0.0029 -179.9616 179.9688 0.0101 -179.987 0.0293 0.0343 -179.9494 -179.9911 -0.0073 -0.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 492.94542239999964 AuxInfo=1/0/N:20,24,22,21,23,15,25,14,16,19,18,13,12,17,2,1,5,6,3,4,7,8,9,11,10/E:(17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,24.1/rA:30BrBrFFFFFFFOO1CCC3C3C3CC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s3s4;s5s6s12;;s14;s10;s7s8s9s12;s10s11s13;s1s14s16;s15;s16s20;s14;s15;s22;s2s23s24;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.346112 0.000000 5.623635 12.558540 0.000000 3.704393 10.921861 2.105630 0.000000 4.555883 10.562236 2.723421 2.823416 0.000000 5.430653 11.230574 2.852474 3.551759 2.108005 0.000000 4.355952 10.847341 3.567463 2.924490 4.282273 3.441229 0.000000 5.541205 12.582571 2.859147 2.760787 4.831778 4.281228 2.124040 0.000000 6.122810 12.618487 2.825591 3.564235 4.295747 2.892008 2.124494 2.120778 0.000000 3.096831 8.302178 4.556226 3.676959 2.364529 3.113549 4.217188 5.604407 5.133784 0.000000 3.172949 8.881881 4.399976 3.443030 3.513123 3.037646 2.319198 4.231773 3.747265 2.301905 0.000000 4.465213 11.383592 1.349828 1.351395 2.400773 2.398247 2.427419 2.433426 2.432045 3.577775 3.104699 0.000000 4.243819 10.511817 2.395725 2.379212 1.347432 1.350435 2.999367 3.817709 3.124982 2.324352 2.467659 1.562324 0.000000 2.910208 4.717978 7.840844 6.250481 5.965416 6.702214 6.409717 8.044311 8.082330 3.733449 4.414131 6.675485 5.849135 0.000000 4.221723 4.194165 8.625679 7.255845 6.472116 7.098096 7.291103 9.039983 8.795804 4.182072 5.096939 7.504547 6.447738 1.424275 0.000000 2.838940 6.902844 5.888246 4.734508 3.744678 4.403087 5.002836 6.604139 6.243215 1.409238 2.811772 4.816382 3.679051 2.422644 2.778601 0.000000 4.978122 11.797384 2.385336 2.384917 3.802951 3.014729 1.335918 1.337121 1.337221 4.481273 3.126433 1.566023 2.637056 7.205028 8.070086 5.540506 0.000000 3.190082 9.085172 3.775099 2.967275 2.370033 2.359808 2.876405 4.385580 3.847162 1.374268 1.192909 2.607819 1.551389 4.463141 5.077437 2.407842 3.208093 0.000000 1.895380 6.150017 6.408620 4.860099 4.605298 5.376817 5.169337 6.727120 6.754213 2.438704 3.199270 5.251332 4.447315 1.432467 2.452455 1.376981 5.855673 3.106986 0.000000 4.720755 5.332164 8.191854 7.131551 5.835670 6.334061 7.138392 8.907056 8.359859 3.638055 4.832327 7.158167 5.891645 2.478711 1.433595 2.398068 7.799764 4.641342 2.826587 0.000000 4.196822 6.584690 6.901144 6.007384 4.516650 4.989180 6.098265 7.789462 7.144223 2.381520 3.810942 5.917496 4.579245 2.853977 2.437796 1.423177 6.630670 3.430985 2.462962 1.369974 0.000000 3.222248 4.159069 8.683780 6.887595 7.061712 7.850393 7.058218 8.589397 8.910682 4.950794 5.337258 7.497238 6.894610 1.431303 2.458477 3.751848 7.924416 5.526209 2.515100 3.776512 4.284354 0.000000 5.375199 2.853596 10.044623 8.617192 7.890766 8.506362 8.583269 10.362397 10.156445 5.612225 6.426992 8.910944 7.876232 2.466227 1.430916 4.209514 9.427796 6.487912 3.763886 2.483439 3.738384 2.819073 0.000000 4.590862 2.871380 10.041728 8.260080 8.329035 9.090768 8.339062 9.923384 10.205015 6.157153 6.571688 8.853077 8.193772 2.439389 2.823839 4.861606 9.253346 6.794735 3.762823 4.257433 5.097071 1.372975 2.438911 0.000000 5.503332 1.908756 10.649865 9.029935 8.682220 9.369622 9.020154 10.732433 10.763714 6.422159 7.033350 9.478191 8.614723 2.809567 2.421837 5.031535 9.926957 7.196893 4.241354 3.730409 4.859248 2.415878 1.371008 1.422523 0.000000 5.813098 5.370933 9.038445 8.112769 6.594831 6.997880 8.047473 9.848368 9.154231 4.520996 5.728376 8.053694 6.704680 3.456807 2.179526 3.401805 8.693651 5.527107 3.918785 1.092363 2.142790 4.636474 2.691929 4.875899 4.057020 0.000000 5.006290 7.495933 6.770722 6.209494 4.289643 4.587113 6.276435 7.911047 7.010930 2.556798 4.070430 5.915409 4.438072 3.943553 3.446168 2.171680 6.671885 3.547163 3.428171 2.164416 1.090705 5.374405 4.644624 6.170070 5.847814 2.515988 0.000000 2.743747 5.007585 8.363284 6.436071 7.033127 7.866206 6.703373 8.070696 8.636752 5.115292 5.279109 7.184028 6.804987 2.187240 3.448746 4.123801 7.554434 5.516057 2.758035 4.660788 4.939350 1.093380 3.912425 2.136800 3.409990 5.598629 6.006630 0.000000 6.346844 2.987403 10.718092 9.423179 8.438033 8.979414 9.330797 11.159108 10.791811 6.194886 7.102365 9.618868 8.472754 3.448374 2.178486 4.830082 10.154758 7.122576 4.628785 2.693255 4.059145 3.911159 1.092119 3.437636 2.154435 2.438982 4.787373 5.004523 0.000000 5.178928 2.960402 10.758361 8.882239 9.195518 9.983805 8.971053 10.471954 10.915910 7.089973 7.371541 9.567775 9.032619 3.436323 3.916290 5.847286 9.909785 7.652277 4.659543 5.349856 6.170009 2.148234 3.416672 1.092660 2.180515 5.946755 7.248589 2.473282 4.326909 0.000000 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0.000000 2.773628 5.079369 8.561160 6.357424 7.557221 8.538685 6.359522 7.699025 8.573556 5.090182 6.729553 7.284054 7.287846 2.187262 3.472362 4.160443 7.395785 6.263875 2.773329 4.678089 4.958157 1.093580 3.934093 2.154997 3.429210 5.625693 6.032911 0.000000 6.425916 3.024362 10.665116 9.000938 8.658213 9.319094 8.545889 10.568153 10.371649 6.296848 6.857386 9.364195 8.499663 3.481059 2.186460 4.885105 9.653065 7.039824 4.662605 2.712325 4.098478 3.934720 1.094161 3.454291 2.167911 2.472620 4.805664 5.028251 0.000000 5.228860 3.015127 10.932034 8.772477 9.665542 10.607296 8.565766 10.088341 10.791769 7.110940 8.480193 9.621186 9.434311 3.457434 3.944134 5.903729 9.706576 8.229526 4.691692 5.376582 6.206747 2.166167 3.441708 1.093307 2.189196 5.987511 7.282259 2.487917 4.348416 0.000000 0.3952865 0.0573858 0.0537105 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= 253 253 253 253 253 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 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 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= 12561 NPrTT= 65490 LenC2= 10252 LenP2D= 32497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 3.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1410.61656383048 -1410.44301359860 0.173550231880 -1410.89799387624 -0.454980277636 -1410.86983902424 0.028154852001 -1411.00670744890 -0.136868424656 -1411.03487878082 -0.028171331927 -1411.03545451974 -0.000575738915 -1411.03581228461 -0.000357764877 -1411.03582745988 -0.000015175268 -1411.03583059238 -0.000003132498 -1411.03583086020 -0.000000267824 -1411.03583092524 -0.000000065034 -1411.03583092831 -0.000000003068 -1411.03583092897 -0.000000000666 -1411.03583092907 -0.000000000093 -1411.03583092909 -0.000000000022 -1411.03583093 16 1.389338199034e+03 -7.799258698113e+03 2.756486848771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845109. IVT= 227686 IEndB= 227686 NGot= 939524096 MDV= 345774580 LenX= 345774580 LenY= 345705495 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.17053825e+00 4.73999819e-01 6.55388562e-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 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.007488955 -0.017483136 0.009456195 0.018634374 -0.000910909 -0.002128985 -0.051231292 0.027719957 0.011361027 0.040340525 -0.039722091 0.026654803 0.000346859 0.014087221 0.057389379 -0.032822699 0.028522063 -0.051944144 0.046250726 -0.022139356 -0.023106560 -0.032015319 -0.048461362 0.035698604 -0.038542552 0.049676859 -0.029194350 0.006195103 0.005154841 0.007599772 0.020132580 -0.029614423 -0.053543131 0.007021961 0.007319636 -0.029618283 0.018592246 -0.032358802 -0.006701852 -0.005383270 -0.013384316 0.003481836 0.007028259 0.013308674 -0.004563597 -0.002532984 0.016677320 -0.003530412 0.006367849 0.008664120 0.010243987 -0.010424070 0.032397493 0.043968182 0.011550654 0.001208500 -0.002570070 0.017563686 0.001538744 -0.003183575 -0.010091389 -0.002221073 0.002533905 -0.015993705 -0.001726568 0.002533511 -0.008522174 0.013642212 -0.002633308 0.014525137 -0.005160681 -0.000316947 -0.000353092 -0.009671702 0.002780268 0.000850997 0.001451809 -0.000586957 -0.001219887 0.000961611 0.000198485 -0.000266273 0.000192592 -0.000013659 0.001204781 0.000821266 -0.000378244 0.000281923 -0.000490499 0.000114120 0.057389379 0.021385278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.09030016378 -1411.09037577023 -0.000075606454 -1411.09037595153 -0.000000181295 -1411.09037620678 -0.000000255249 -1411.09037629274 -0.000000085967 -1411.09037630303 -0.000000010287 -1411.09037630334 -0.000000000308 -1411.09037630350 -0.000000000162 -1411.09037630357 -0.000000000066 -1411.09037630 9 1.387359159710e+03 -7.738780604297e+03 2.727495133406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845109. IVT= 227686 IEndB= 227686 NGot= 939524096 MDV= 345774580 LenX= 345774580 LenY= 345705495 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.354829 -24.353358 -24.352520 -24.344454 -24.342785 -24.334864 -24.333715 -18.875893 -18.828935 -10.208445 -10.155274 -10.145586 -10.099976 -10.018594 -9.998135 -9.987958 -9.964785 -9.961371 -9.952674 -9.947470 -9.946743 -9.946123 -9.943799 -1.247232 -1.210246 -1.190303 -1.167693 -1.165760 -1.151459 -1.141254 -1.080122 -1.009919 -0.848057 -0.813782 -0.796092 -0.782395 -0.766277 -0.738550 -0.722470 -0.704599 -0.692911 -0.656786 -0.625343 -0.611865 -0.596390 -0.579218 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0.90446 0.81324 0.82724 0.20847 0.09006 0.24945 1.17436 0.81399 0.75215 0.57188 0.92190 0.91295 0.78274 0.14473 0.13265 0.22962 1.17434 0.81404 0.75245 0.54260 0.93616 0.89978 0.79303 0.07339 0.13325 0.21572 1.17437 0.81397 0.75542 0.54698 0.91935 0.91497 0.78058 0.10971 0.13017 0.22504 1.17435 0.81394 0.75214 0.55606 0.90713 0.92055 0.79746 0.03291 0.17648 0.21884 1.17440 0.81406 0.75677 0.53240 0.92688 0.90599 0.77933 0.00317 0.11554 0.19325 1.17453 0.81398 0.74673 0.68795 0.76576 0.93322 0.82578 -0.02551 0.07595 0.23767 0.51325 0.23237 0.50967 0.21740 0.51017 0.22962 0.51128 0.22097 0.51140 0.22847 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 F F F F O O C C C C C C C C C C C C C C H H H H H 0.069334 0.033275 -0.130461 -0.120493 -0.133958 -0.128923 -0.139496 -0.120813 -0.118784 -0.260295 -0.130781 0.249844 0.205097 0.495554 0.402874 0.570459 0.371453 0.156538 -0.655830 -0.436973 -0.334760 -0.370558 -0.349872 -0.201777 -0.236051 0.254375 0.272930 0.260212 0.267747 0.260132 0.00000 1.27084338e+00 1.12506857e-01 9.88785946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2302 0.2860 0.2513 3.2525 -166.2285 -149.5420 -166.5357 4.1992 -0.2612 -3.0222 -5.4598 11.2267 -5.7669 4.1992 -0.2612 -3.0222 -244.2330 60.5608 -24.4554 -40.6420 10.7399 -12.9198 -82.3437 10.0794 -3.9552 -21.7465 -15012.1292 -1716.6604 -838.5796 221.5122 -106.7375 188.7576 105.3219 -101.6869 167.5384 -2631.0613 -2656.4332 -442.4640 -29.1546 -33.0893 82.3131 0 -1411.0903763 6.966E-9 2.481E-5 -4.0592054,8.3467786,-4.2875732,3.1220271,-0.1942132,-2.2469052 C01 [X(C14H5Br2F7O2)] 1.2708434 0.1125069 0.0988786 @ -0.000006733 0.000004162 -0.000005160 -0.000001008 -0.000001671 -0.000001402 0.000000731 0.000007982 0.000001870 0.000009865 -0.000009784 -0.000012491 0.000000179 0.000020369 0.000049296 0.000043627 -0.000018627 0.000035882 0.000006737 0.000013867 -0.000006644 0.000022691 0.000059363 -0.000023865 -0.000006971 0.000008010 -0.000022953 -0.000027304 -0.000032260 0.000040340 -0.000015181 -0.000026171 0.000014227 0.000001551 0.000028046 0.000012535 -0.000043351 -0.000002053 -0.000088164 0.000024476 0.000014452 -0.000012883 -0.000000742 -0.000015701 0.000004893 0.000059875 -0.000032586 0.000034299 -0.000023957 -0.000092746 0.000061300 -0.000021338 0.000054708 -0.000045021 -0.000013766 0.000008012 -0.000011242 -0.000019625 0.000028897 -0.000006826 0.000010081 0.000001546 -0.000016644 -0.000003798 0.000005351 0.000004155 -0.000002390 -0.000008896 0.000003700 0.000000567 -0.000003142 -0.000002121 0.000000659 -0.000003960 -0.000002698 0.000005081 -0.000007216 -0.000001429 0.000004261 0.000001089 -0.000000167 -0.000004910 -0.000000747 -0.000000671 -0.000000311 0.000000316 -0.000000822 0.000001003 -0.000000613 -0.000001292 492.94542239999964 AuxInfo=1/0/N:20,24,22,21,23,15,25,14,16,19,18,13,12,17,2,1,5,6,3,4,7,8,9,11,10/E:(17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,24.1/rA:30BrBrFFFFFFFOO1CCC3C3C3CC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s3s4;s5s6s12;;s14;s10;s7s8s9s12;s10s11s13;s1s14s16;s15;s16s20;s14;s15;s22;s2s23s24;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000187318 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H5Br2F7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 492.94542239999964 0 1 AuxInfo=1/0/N:20,24,22,21,23,15,25,14,16,19,18,13,12,17,2,1,5,6,3,4,7,8,9,11,10/E:(17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,24.1/rA:30BrBrFFFFFFFOO1CCC3C3C3CC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s3s4;s5s6s12;;s14;s10;s7s8s9s12;s10s11s13;s1s14s16;s15;s16s20;s14;s15;s22;s2s23s24;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22610.inp" -scrdir="/scratch/" chk=000187318-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 000187318 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 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000264 0.000056 0.086008 0.030590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2212.8359142264 262 610 262 91 91 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 0 492.94542239999964 AuxInfo=1/0/N:20,24,22,21,23,15,25,14,16,19,18,13,12,17,2,1,5,6,3,4,7,8,9,11,10/E:(17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,24.1/rA:30BrBrFFFFFFFOO1CCC3C3C3CC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s3s4;s5s6s12;;s14;s10;s7s8s9s12;s10s11s13;s1s14s16;s15;s16s20;s14;s15;s22;s2s23s24;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466292 0.000000 5.820165 12.670670 0.000000 3.595684 10.709766 2.282748 0.000000 5.167108 10.947070 2.782622 2.763240 0.000000 6.153992 11.753427 2.732380 3.635637 2.284501 0.000000 4.030279 10.290856 3.641838 2.868172 4.298039 3.626355 0.000000 5.108913 12.142235 2.836123 2.755717 4.835731 4.338258 2.272632 0.000000 6.096871 12.377850 2.821123 3.643942 4.378064 2.858206 2.274104 2.265630 0.000000 3.041347 8.419842 4.374841 2.934321 2.722752 3.592012 3.333088 4.867226 4.723861 0.000000 4.948777 9.327141 4.719164 4.255956 3.443034 2.709781 3.226442 5.132672 3.960531 2.360173 0.000000 4.589607 11.331074 1.414434 1.410862 2.405089 2.410014 2.437219 2.433401 2.453756 3.127609 3.599398 0.000000 4.835543 10.766180 2.422459 2.436758 1.420407 1.413750 3.030355 3.861433 3.111050 2.385975 2.472655 1.573673 0.000000 2.955494 4.799026 7.883928 5.919443 6.361736 7.236991 5.760088 7.504400 7.815928 3.749702 5.125210 6.553288 6.112339 0.000000 4.296611 4.258201 8.600646 6.845052 6.762934 7.518530 6.532523 8.459235 8.429307 4.253443 5.182099 7.283948 6.556949 1.452857 0.000000 2.895365 7.011117 5.789971 4.183050 4.048056 4.833154 4.167288 5.958617 5.854135 1.432753 2.902124 4.497624 3.759865 2.457334 2.823232 0.000000 4.819089 11.487140 2.407622 2.408502 3.845019 3.076642 1.409440 1.395906 1.396072 3.846749 3.787112 1.567281 2.660844 6.819998 7.598229 4.993797 0.000000 4.167619 9.364760 3.865595 3.141741 2.431324 2.407648 2.889986 4.522595 3.774966 1.385268 1.236692 2.683490 1.561695 4.839725 5.146670 2.453201 3.254165 0.000000 1.947166 6.236728 6.448056 4.493709 5.043193 5.943857 4.511787 6.173341 6.507626 2.422018 4.090773 5.123933 4.752770 1.438478 2.478750 1.397268 5.465450 3.593019 0.000000 4.788196 5.396753 8.069431 6.603440 6.008017 6.625005 6.263794 8.263556 7.891243 3.740227 4.265829 6.811464 5.828633 2.496888 1.432454 2.429517 7.223973 4.382885 2.841952 0.000000 4.250441 6.669418 6.727732 5.406520 4.655923 5.252538 5.182774 7.115971 6.650746 2.479177 3.026416 5.504496 4.450633 2.871604 2.456533 1.426071 6.010021 3.029079 2.467520 1.390543 0.000000 3.263339 4.234182 8.811077 6.695628 7.520311 8.454897 6.567041 8.139310 8.744660 4.950277 6.422836 7.493726 7.269049 1.432957 2.479771 3.790057 7.657677 6.088465 2.529385 3.791702 4.303476 0.000000 5.446625 2.911688 10.030131 8.237238 8.169644 8.914880 7.849601 9.795489 9.789029 5.686418 6.505268 8.707419 7.984187 2.492439 1.433305 4.256535 8.970912 6.556255 3.790509 2.490630 3.764568 2.840560 0.000000 4.653484 2.924889 10.177064 8.082508 8.772257 9.681998 7.848708 9.491064 10.029089 6.193024 7.498409 8.850424 8.544016 2.465095 2.850932 4.921744 8.989712 7.285485 3.799156 4.283367 5.135288 1.395769 2.458989 0.000000 5.574263 1.958175 10.714879 8.755236 9.044216 9.871882 8.406260 10.234454 10.488844 6.487371 7.518517 9.377696 8.843777 2.841063 2.444878 5.093540 9.566850 7.471119 4.278564 3.756661 4.901320 2.437847 1.391545 1.426756 0.000000 5.882792 5.444641 8.861189 7.546484 6.673229 7.178414 7.130336 9.178687 8.619307 4.630223 4.805586 7.647759 6.533848 3.484546 2.186077 3.426266 8.069678 5.095626 3.936634 1.094685 2.156008 4.663425 2.712113 4.913850 4.097386 0.000000 5.077737 7.563024 6.542819 5.572759 4.316498 4.717888 5.342817 7.241618 6.468249 2.707483 2.621447 5.433584 4.151653 3.963828 3.453187 2.184831 6.016061 2.817208 3.446646 2.166501 1.092473 5.395910 4.654592 6.204037 5.878455 2.499156 0.000000 2.773629 5.079370 8.561161 6.357424 7.557222 8.538685 6.359523 7.699025 8.573557 5.090182 6.729554 7.284054 7.287847 2.187262 3.472362 4.160444 7.395786 6.263876 2.773329 4.678089 4.958157 1.093580 3.934094 2.154997 3.429210 5.625694 6.032912 0.000000 6.425916 3.024362 10.665116 9.000938 8.658213 9.319094 8.545889 10.568153 10.371650 6.296848 6.857386 9.364195 8.499663 3.481060 2.186460 4.885105 9.653065 7.039823 4.662605 2.712326 4.098478 3.934720 1.094161 3.454291 2.167911 2.472621 4.805664 5.028252 0.000000 5.228861 3.015127 10.932034 8.772477 9.665542 10.607296 8.565767 10.088342 10.791769 7.110940 8.480193 9.621186 9.434312 3.457434 3.944134 5.903729 9.706577 8.229527 4.691692 5.376582 6.206747 2.166167 3.441708 1.093307 2.189196 5.987511 7.282259 2.487917 4.348416 0.000000 C14H5Br2F7O2 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 0 492.94542239999964 AuxInfo=1/0/N:20,24,22,21,23,15,25,14,16,19,18,13,12,17,2,1,5,6,3,4,7,8,9,11,10/E:(17,18)(19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,24.1/rA:30BrBrFFFFFFFOO1CCC3C3C3CC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s3s4;s5s6s12;;s14;s10;s7s8s9s12;s10s11s13;s1s14s16;s15;s16s20;s14;s15;s22;s2s23s24;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3952865 0.0573858 0.0537105 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= 12561 NPrTT= 65490 LenC2= 10252 LenP2D= 32497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 3.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1410.64557394928 -1409.78231920362 0.863254745665 -1410.52490312068 -0.742583917061 -1411.06632989018 -0.541426769499 -1411.07059565962 -0.004265769438 -1411.08866392321 -0.018068263596 -1411.08991358359 -0.001249660377 -1411.09031201423 -0.000398430636 -1411.09035700416 -0.000044989935 -1411.09036246963 -0.000005465467 -1411.09036605687 -0.000003587243 -1411.09036629612 -0.000000239253 -1411.09036631387 -0.000000017744 -1411.09036631615 -0.000000002286 -1411.09036631637 -0.000000000218 -1411.09036631644 -0.000000000067 -1411.09036631641 0.000000000030 -1411.09036632 17 1.387359071630e+03 -7.738780218298e+03 2.727494866126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845529. IVT= 228106 IEndB= 228106 NGot= 939524096 MDV= 345774160 LenX= 345774160 LenY= 345705075 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= 34453 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= 939523530 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602626928. 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= 34453 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. 92 vectors produced by pass 0 Test12= 1.67D-14 1.08D-09 XBig12= 7.36D+02 1.32D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.67D-14 1.08D-09 XBig12= 1.54D+02 2.10D+00. 90 vectors produced by pass 2 Test12= 1.67D-14 1.08D-09 XBig12= 1.38D+00 2.36D-01. 90 vectors produced by pass 3 Test12= 1.67D-14 1.08D-09 XBig12= 2.26D-03 7.31D-03. 89 vectors produced by pass 4 Test12= 1.67D-14 1.08D-09 XBig12= 6.55D-07 8.54D-05. 26 vectors produced by pass 5 Test12= 1.67D-14 1.08D-09 XBig12= 1.21D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.08D-09 XBig12= 4.23D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.086 10.956 195.149 -13.447 10.551 95.796 569.118 38.117 427.900 -27.620 42.576 170.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2978.300S 2017-10-12T13:29:39.000+02:00 -24.35482 -24.35337 -24.35252 -24.34446 -24.34279 -24.33487 -24.33372 -18.87590 -18.82894 -10.20845 -10.15528 -10.14559 -10.09998 -10.01859 -9.99814 -9.98796 -9.96479 -9.96137 -9.95267 -9.94747 -9.94674 -9.94612 -9.94380 -1.24723 -1.21025 -1.19031 -1.16769 -1.16576 -1.15146 -1.14126 -1.08013 -1.00992 -0.84806 -0.81378 -0.79610 -0.78239 -0.76628 -0.73855 -0.72247 -0.70460 -0.69291 -0.65679 -0.62534 -0.61186 -0.59639 -0.57922 -0.57648 -0.57310 -0.56350 -0.54832 -0.54423 -0.53442 -0.51877 -0.50204 -0.49012 -0.47460 -0.45801 -0.45042 -0.44180 -0.43652 -0.43408 -0.43007 -0.42647 -0.42297 -0.42068 -0.41555 -0.40891 -0.40731 -0.40498 -0.40275 -0.39795 -0.39561 -0.39171 -0.39102 -0.38728 -0.38300 -0.38040 -0.37123 -0.35660 -0.35009 -0.34670 -0.33707 -0.32709 -0.31457 -0.29311 -0.28962 -0.27679 -0.27152 -0.26795 -0.24782 -0.22646 -0.13078 -0.10841 -0.08042 -0.07909 -0.06994 -0.06378 -0.05516 -0.04690 -0.00501 0.00030 0.00700 0.02037 0.02901 0.03430 0.03888 0.04135 0.04546 0.04862 0.05203 0.06135 0.07975 0.09479 0.09711 0.10117 0.10590 0.11595 0.12689 0.13185 0.14460 0.15098 0.15806 0.17039 0.18621 0.19234 0.19525 0.20550 0.21298 0.22546 0.22828 0.23908 0.24480 0.25174 0.26189 0.27689 0.28163 0.29320 0.29580 0.30086 0.30962 0.31780 0.32240 0.32856 0.33509 0.33843 0.34497 0.34789 0.34882 0.35279 0.35833 0.36210 0.37061 0.37255 0.37865 0.38437 0.38727 0.39494 0.39813 0.40728 0.41727 0.42168 0.44548 0.44663 0.44989 0.45410 0.45891 0.46092 0.47090 0.49099 0.49926 0.50988 0.52945 0.54467 0.55242 0.58162 0.58967 0.60813 0.61490 0.63396 0.64059 0.65769 0.67402 0.68653 0.71498 0.71769 0.73752 0.74641 0.76977 0.77485 0.78419 0.79154 0.79970 0.81112 0.81547 0.83387 0.84794 0.86054 0.87775 0.90873 0.91422 0.93084 0.93274 0.95158 0.96077 0.96339 0.96780 0.97626 1.00043 1.01045 1.02152 1.03726 1.05302 1.06407 1.07280 1.08666 1.10104 1.11396 1.13197 1.14326 1.14902 1.17676 1.18652 1.20353 1.24600 1.27737 1.28440 1.38953 1.40881 1.65992 1.72043 1.77953 1.83178 1.88003 1.95040 2.01494 2.04194 2.09608 7.51474 8.37282 22.15046 22.22691 22.31011 22.39101 22.41669 22.44699 22.52006 22.53179 22.55584 22.63330 22.67188 22.69957 22.72812 22.75620 41.47454 41.49301 52.86489 52.88728 52.92221 52.95594 52.96552 52.97529 52.99900 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 F F F F O O C C C C C C C C C C C C C C H H H H H 0.069329 0.033294 -0.130466 -0.120474 -0.133956 -0.128915 -0.139474 -0.120819 -0.118769 -0.260306 -0.130762 0.249914 0.205087 0.495579 0.402886 0.570651 0.371383 0.156487 -0.655879 -0.437064 -0.334798 -0.370596 -0.349868 -0.201774 -0.236074 0.254386 0.272912 0.260211 0.267756 0.260121 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 23 24 25 Br Br F F F F F F F O O C C C C C C C C C C C C C C 0.069329 0.033294 -0.130466 -0.120474 -0.133956 -0.128915 -0.139474 -0.120819 -0.118769 -0.260306 -0.130762 0.249914 0.205087 0.495579 0.402886 0.570651 0.371383 0.156487 -0.655879 -0.182679 -0.061886 -0.110385 -0.082112 0.058347 -0.236074 0.00000 -1.26813417e+00 1.04919363e-01 -1.35125994e-01 3.39086327e+02 1.09558214e+01 1.95148914e+02 -1.34471248e+01 1.05512698e+01 9.57960071e+01 -2.3546 -0.0010 -0.0006 -0.0002 2.6951 5.6542 10.1838 18.0347 22.5265 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 10.1213 18.0230 22.5183 30.4782 49.2623 66.6974 74.7066 89.3543 101.5162 113.3040 135.7540 163.2379 185.6215 195.8462 196.8904 224.4527 232.1864 243.6460 259.3761 282.8230 289.3042 302.5283 319.3949 338.8153 346.9333 373.0488 374.5659 413.1364 440.9417 456.6127 480.8110 505.7199 522.6495 524.4744 535.6819 549.3603 562.5549 585.1178 646.7863 653.0488 658.2103 680.5119 731.8790 753.0412 781.1437 813.1696 823.8145 839.8645 871.3501 894.5706 902.2739 954.6324 964.8617 979.3320 991.5784 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