Gaussian 09 GINC-KIMIK2031 CBGUSER 000223548 EM64L-G09RevD.01 3-Dec-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 359.9565999999998 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1424.inp" -scrdir="/scratch/" chk=000223548.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 000223548 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 8 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 8 6 13 13 7 8 11 7 9 10 10 19 20 21 22 23 13 14 15 16 24 17 25 18 26 18 27 28 1.8977 1.909 1.3908 1.4128 1.2002 1.4101 1.4076 1.4869 1.4016 1.4 1.4004 1.3934 1.089 1.0939 1.0986 1.104 1.1031 1.4775 1.4056 1.4029 1.3956 1.0932 1.3972 1.0939 1.4002 1.0895 1.3988 1.0894 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 3 3 7 1 1 5 2 2 5 6 6 10 8 8 9 5 5 5 21 21 22 13 13 14 3 3 4 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 8 11 11 7 9 9 5 6 6 5 10 10 10 19 19 9 20 20 21 22 23 22 23 23 14 15 15 4 12 12 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 120.2377 117.3259 119.489 123.185 121.3112 116.5309 121.9192 121.0986 118.7574 120.1426 121.1352 116.6967 122.1682 118.2736 119.9968 121.7295 120.1654 120.421 119.4128 114.5562 111.1089 111.2535 106.255 106.4432 106.7656 117.9629 121.5754 120.4573 120.7978 108.5323 130.6149 119.5669 119.7626 120.6702 119.5668 119.6884 120.7447 120.0373 119.9188 120.0438 120.0578 119.8627 120.0795 120.3134 119.8073 119.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 9 9 3 3 7 7 2 2 5 5 6 6 19 19 14 14 15 15 13 13 15 15 13 13 14 14 12 12 24 24 12 12 25 25 14 14 26 26 15 15 27 27 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 9 4 12 1 6 1 6 2 10 2 10 21 22 23 21 22 23 1 5 1 5 10 19 10 19 9 20 9 20 8 20 8 20 3 4 3 4 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 65.628 -119.8824 13.1429 -169.2798 178.7652 -0.7936 -1.097 179.3441 -179.5106 0.4533 0.3461 -179.69 -178.7 -58.2842 60.5269 1.4462 121.862 -119.3269 -4.8452 174.7239 -179.0359 0.5332 -174.3439 5.5275 0.1095 179.9809 -179.8577 -0.1723 0.177 179.8623 -0.4589 179.8526 179.672 -0.0165 -164.5397 12.7186 16.2154 -166.5263 -179.4866 0.3234 -0.2328 179.5771 179.4177 -0.5811 0.1914 -179.8074 0.118 -179.9653 -179.6901 0.2265 -0.0355 179.9967 179.9634 -0.0045 0.0365 179.9711 -179.88 0.0546 -0.0783 179.9872 179.8895 -0.045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7183 LenP2D= 23599. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 4.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00328 0.00502 0.01451 0.01554 0.01747 0.01855 0.02000 0.02046 0.02058 0.02076 0.02092 0.02095 0.02109 0.02112 0.02119 0.02124 0.02148 0.02170 0.02290 0.02607 0.02974 0.06366 0.07237 0.07444 0.15040 0.15584 0.15834 0.15973 0.15991 0.15998 0.16000 0.16004 0.16006 0.16243 0.17684 0.18163 0.20961 0.21993 0.22018 0.22678 0.23379 0.23545 0.24074 0.24704 0.24997 0.25080 0.26819 0.27378 0.32702 0.33114 0.33233 0.33509 0.33935 0.34346 0.34389 0.34461 0.34602 0.34781 0.34878 0.34903 0.35026 0.36781 0.39856 0.41467 0.41661 0.42847 0.43094 0.45146 0.45330 0.45820 0.45962 0.46063 0.48916 0.50184 0.59964 0.87681 0.97155 RFO step: Lambda=-1.70025913D-08. 1 2 0.00078898 0.00000045 0.00000042 0.00000009 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 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 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 3.70202 3.72199 2.66705 2.68466 2.36426 2.68784 2.68834 2.85963 2.68280 2.67365 2.66058 2.65984 2.05904 2.06527 2.07746 2.08857 2.08837 2.80951 2.68487 2.68391 2.66218 2.06921 2.66478 2.06678 2.67568 2.06944 2.67486 2.06951 2.07063 2.19144 2.01870 2.11006 2.15442 2.01127 2.18693 2.08499 2.07521 2.06495 2.14302 2.11056 2.03340 2.13922 2.07910 2.09468 2.10940 2.10134 2.09673 2.08512 1.94434 1.93268 1.93332 1.89301 1.89324 1.86479 2.05063 2.13712 2.09544 2.16586 1.92317 2.19415 2.09373 2.07252 2.11694 2.08833 2.08284 2.11202 2.09413 2.09299 2.09607 2.09881 2.09042 2.09395 2.09593 2.09340 2.09386 3.14024 -0.00088 0.00358 -3.13798 -3.14052 0.00019 0.00028 3.14098 3.14142 0.00007 0.00065 -3.14070 3.13481 -1.04000 1.02573 -0.00764 2.10073 -2.11673 -0.00074 -3.14145 3.14041 -0.00030 3.14125 0.00000 0.00015 -3.14110 -3.14157 -0.00001 -0.00021 3.14135 0.00009 -3.14146 3.14134 -0.00022 -3.14039 0.00124 0.00135 -3.14021 -3.14155 0.00014 -0.00010 3.14159 -3.14156 0.00024 0.00018 -3.14120 -0.00009 -3.14157 3.14141 -0.00007 -0.00008 -3.14140 3.14130 -0.00002 0.00019 3.14151 -3.14152 -0.00019 -0.00010 -3.14143 3.14121 -0.00011 0.00001 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00024 0.00008 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00008 0.00001 -0.00009 0.00005 -0.00012 0.00007 0.00001 0.00000 -0.00001 0.00006 0.00004 -0.00010 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00052 -0.00062 -0.00012 -0.00012 -0.00003 0.00003 0.00004 0.00009 0.00007 0.00002 0.00000 -0.00005 0.00080 0.00084 0.00085 0.00087 0.00091 0.00092 -0.00011 -0.00016 -0.00002 -0.00007 0.00017 0.00019 0.00007 0.00008 -0.00007 -0.00006 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00017 -0.00017 -0.00015 -0.00015 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00006 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00006 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00011 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 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 -0.00047 -0.00050 0.00009 0.00008 -0.00013 -0.00005 -0.00002 0.00006 0.00019 0.00012 0.00008 0.00001 0.00110 0.00117 0.00117 0.00122 0.00129 0.00129 -0.00001 -0.00009 0.00002 -0.00007 0.00014 0.00012 0.00011 0.00010 -0.00015 -0.00016 -0.00008 -0.00010 -0.00004 -0.00002 -0.00002 -0.00001 0.00043 0.00042 0.00042 0.00041 -0.00004 0.00002 -0.00002 0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00007 0.00003 0.00001 -0.00003 0.00008 0.00005 0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00007 -0.00003 -0.00019 0.00019 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00008 0.00004 -0.00012 0.00000 -0.00009 0.00009 0.00002 0.00003 -0.00004 0.00008 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00003 0.00006 -0.00007 -0.00001 -0.00003 0.00003 0.00000 -0.00006 -0.00001 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00099 -0.00112 -0.00004 -0.00005 -0.00016 -0.00002 0.00002 0.00015 0.00026 0.00014 0.00008 -0.00004 0.00190 0.00201 0.00202 0.00209 0.00220 0.00221 -0.00012 -0.00026 0.00000 -0.00014 0.00031 0.00031 0.00018 0.00018 -0.00021 -0.00022 -0.00010 -0.00011 -0.00006 -0.00006 -0.00006 -0.00006 0.00026 0.00025 0.00026 0.00026 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 3.70209 3.72196 2.66686 2.68485 2.36423 2.68781 2.68836 2.85963 2.68281 2.67368 2.66059 2.65982 2.05905 2.06527 2.07746 2.08854 2.08841 2.80951 2.68488 2.68391 2.66218 2.06922 2.66479 2.06678 2.67569 2.06944 2.67486 2.06951 2.07064 2.19143 2.01870 2.11004 2.15444 2.01135 2.18698 2.08486 2.07521 2.06486 2.14311 2.11057 2.03343 2.13918 2.07918 2.09470 2.10931 2.10134 2.09672 2.08512 1.94433 1.93274 1.93329 1.89308 1.89317 1.86478 2.05060 2.13715 2.09544 2.16580 1.92317 2.19422 2.09373 2.07253 2.11692 2.08833 2.08285 2.11201 2.09413 2.09299 2.09607 2.09881 2.09042 2.09396 2.09593 2.09340 2.09386 3.13925 -0.00199 0.00354 -3.13803 -3.14067 0.00017 0.00030 3.14113 -3.14151 0.00021 0.00073 -3.14074 3.13672 -1.03798 1.02774 -0.00555 2.10293 -2.11452 -0.00086 3.14148 3.14040 -0.00044 3.14156 0.00031 0.00033 -3.14092 3.14140 -0.00023 -0.00031 3.14124 0.00003 -3.14152 3.14127 -0.00027 -3.14013 0.00149 0.00161 -3.13995 -3.14155 0.00017 -0.00010 -3.14157 -3.14158 0.00029 0.00016 -3.14115 -0.00007 -3.14157 3.14140 -0.00011 -0.00006 -3.14139 3.14125 -0.00008 0.00018 3.14151 -3.14151 -0.00017 -0.00011 -3.14145 3.14122 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.004280 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.640911e-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 1 2 3 3 4 5 5 5 6 6 8 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 8 6 13 13 7 8 11 7 9 10 10 19 20 21 22 23 13 14 15 16 24 17 25 18 26 18 27 28 1.959 1.9696 1.4113 1.4207 1.2511 1.4223 1.4226 1.5133 1.4197 1.4148 1.4079 1.4075 1.0896 1.0929 1.0993 1.1052 1.1051 1.4867 1.4208 1.4203 1.4088 1.095 1.4101 1.0937 1.4159 1.0951 1.4155 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 8 3 3 7 1 1 5 2 2 5 6 6 10 8 8 9 5 5 5 21 21 22 13 13 14 3 3 4 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 8 11 11 7 9 9 5 6 6 5 10 10 10 19 19 9 20 20 21 22 23 22 23 23 14 15 15 4 12 12 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 125.5603 115.6631 120.8974 123.4394 115.237 125.3021 119.4609 118.9009 118.3129 122.7862 120.926 116.5055 122.5685 119.1236 120.0164 120.86 120.3978 120.1335 119.4687 111.4025 110.7345 110.7709 108.4618 108.4745 106.8448 117.4923 122.448 120.0598 124.0949 110.1897 125.7154 119.9621 118.7464 121.2915 119.6525 119.3378 121.0097 119.9846 119.9194 120.096 120.2529 119.7725 119.9746 120.0881 119.9429 119.9691 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 6 6 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 9 9 3 3 7 7 2 2 5 5 6 6 19 19 14 14 15 15 13 13 15 15 13 13 14 14 12 12 24 24 12 12 25 25 14 14 26 26 15 15 27 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 9 4 12 1 6 1 6 2 10 2 10 21 22 23 21 22 23 1 5 1 5 10 19 10 19 9 20 9 20 8 20 8 20 3 4 3 4 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 179.9224 -0.0504 0.2049 -179.7932 -179.9383 0.0107 0.016 179.9649 -180.01 0.0039 0.037 -179.9491 179.6116 -59.5875 58.7697 -0.4378 120.3631 -121.2797 -0.0424 180.0084 179.9321 -0.0172 179.9804 0.0001 0.0087 -179.9716 180.0014 -0.0008 -0.0118 179.986 0.0052 -179.9926 179.9853 -0.0125 -179.9309 0.071 0.0773 -179.9207 -179.9975 0.008 -0.0055 -180.0 -179.9982 0.0139 0.0103 -179.9776 -0.0049 -179.9985 179.9895 -0.0042 -0.0046 -179.9888 179.9831 -0.0011 0.0106 179.9955 -179.9958 -0.0109 -0.0058 -179.9907 179.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.9565999999998 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.781644 0.000000 3.076586 6.052900 0.000000 3.212307 6.767056 2.274401 0.000000 2.890299 2.899057 3.715777 4.343182 0.000000 2.850400 4.667851 1.390760 2.744849 2.436732 0.000000 1.897675 4.193684 2.434054 3.166870 1.410100 1.401574 0.000000 4.181788 1.909016 4.147214 4.979695 1.407608 2.760392 2.406669 0.000000 4.179066 4.149795 2.373534 3.705886 2.850069 1.400006 2.449359 2.421556 0.000000 4.697890 2.829791 3.644520 4.732140 2.457961 2.397859 2.801338 1.400428 1.393415 0.000000 3.139781 3.232098 4.935756 5.267419 1.486877 3.792110 2.502669 2.546228 4.336684 3.835012 0.000000 4.032465 8.297856 2.346449 2.435657 5.752020 3.658475 4.358607 6.392357 4.635454 5.940790 6.728359 0.000000 3.156631 6.955946 1.412768 1.200246 4.459523 2.430853 3.119235 5.069988 3.467235 4.685673 5.495334 1.477502 0.000000 4.998075 9.424556 3.636850 2.945995 6.875268 4.869635 5.505005 7.541069 5.800093 7.093464 7.773762 1.405600 2.471097 0.000000 4.417324 8.630848 2.688826 3.652006 6.125183 4.033341 4.749721 6.737432 4.949273 6.254717 7.103260 1.402901 2.514330 2.437818 0.000000 6.075163 10.693032 4.753308 4.334824 8.112849 6.070259 6.716422 8.793290 6.979245 8.311142 8.984693 2.420591 3.756605 1.395584 2.805369 0.000000 5.609761 10.004804 4.078146 4.841434 7.491607 5.426483 6.116385 8.118853 6.294398 7.612296 8.414716 2.419628 3.786064 2.804819 1.397174 2.427860 0.000000 6.335293 10.952316 4.927558 5.113473 8.380060 6.300544 6.974566 9.045669 7.188855 8.536311 9.267788 2.790076 4.267054 2.421682 2.422120 1.400207 1.398836 0.000000 5.009164 5.002043 2.585407 3.986773 3.938869 2.161116 3.429387 3.419784 1.089008 2.173388 5.425277 4.595287 3.624013 5.695514 4.856084 6.791432 6.109053 6.967449 0.000000 5.791672 2.913443 4.522207 5.614367 3.444912 3.391977 3.895177 2.170032 2.152949 1.093856 4.714842 6.780529 5.570799 7.903510 7.064567 9.098420 8.384540 9.310004 2.503468 0.000000 4.238228 2.677488 5.861448 6.208260 2.185313 4.619773 3.451730 2.719923 4.909173 4.117030 1.098647 7.757172 6.482050 8.806868 8.128593 10.039594 9.453775 10.328472 5.984777 4.809218 0.000000 3.000993 3.996407 5.150204 5.003911 2.147537 4.132403 2.808435 3.282977 4.834765 4.480754 1.103983 6.673167 5.427151 7.564846 7.216572 8.799822 8.504470 9.217513 5.898746 5.391138 1.762047 0.000000 3.017378 3.963365 5.136038 5.686511 2.148655 4.150757 2.825362 3.269820 4.843282 4.474597 1.103094 6.814667 5.743986 7.909504 7.012374 9.019810 8.248576 9.169511 5.909618 5.379993 1.763502 1.771485 0.000000 5.155958 9.405629 4.010110 2.668642 6.921419 5.062328 5.626511 7.577837 5.954290 7.173048 7.774788 2.167117 2.664970 1.093211 3.425009 2.167773 3.897974 3.417213 5.890682 7.969677 8.774480 7.443738 8.029970 0.000000 4.111904 7.940513 2.333608 3.921984 5.533735 3.524658 4.234532 6.088900 4.384680 5.620444 6.540384 2.164467 2.735810 3.425585 1.093903 3.899218 2.170569 3.418494 4.356208 6.421132 7.525902 6.804457 6.384848 4.322224 0.000000 6.923173 11.581160 5.729528 5.018656 9.005327 7.008348 7.625340 9.696180 7.899207 9.219563 9.837076 3.409629 4.626598 2.156690 3.894830 1.089469 3.414219 2.162181 7.691571 9.992303 10.889115 9.569563 9.906277 2.496630 4.988685 0.000000 6.185499 10.430566 4.714553 5.782470 7.991216 5.996471 6.667437 8.586981 6.799680 8.075630 8.895748 3.407918 4.668339 3.894237 2.157483 3.414637 1.089425 2.161290 6.596196 8.812318 9.913014 9.081932 8.629064 4.987395 2.498846 4.313026 0.000000 7.328286 12.006699 5.987671 6.187176 9.432774 7.363070 8.029153 10.102920 8.228800 9.580633 10.295918 3.880661 5.357582 3.408232 3.409323 2.160578 2.160115 1.090586 7.968540 10.335224 11.361819 10.247063 10.150365 4.317050 4.319291 2.487779 2.488160 0.000000 0.6959262 0.1160440 0.1060288 -9.96743 -9.94633 -9.93257 -9.92776 -9.92568 -9.92283 -9.92178 -9.92107 -9.91923 -9.91902 -9.89888 -1.04424 -0.97011 -0.83158 -0.80372 -0.78718 -0.75852 -0.72516 -0.71451 -0.69642 -0.67834 -0.64397 -0.61302 -0.57180 -0.56289 -0.55526 -0.52336 -0.49915 -0.47084 -0.45321 -0.44484 -0.42735 -0.41676 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188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81509 -18.77294 -10.03975 -9.98489 -9.97003 -9.96743 -9.94633 -9.93257 -9.92776 -9.92568 -9.92283 -9.92178 -9.92107 -9.91923 -9.91902 -9.89888 -1.04424 -0.97011 -0.83158 -0.80372 -0.78718 -0.75852 -0.72516 -0.71451 -0.69642 -0.67834 -0.64397 -0.61302 -0.57180 -0.56289 -0.55526 -0.52336 -0.49915 -0.47084 -0.45321 -0.44484 -0.42735 -0.41676 -0.41088 -0.40632 -0.39851 -0.39665 -0.39352 -0.39074 -0.36873 -0.36049 -0.35000 -0.34113 -0.33523 -0.33336 -0.32751 -0.31709 -0.30666 -0.28064 -0.27376 -0.26688 -0.25834 -0.25023 -0.24509 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28.1621 -43.5485 4.1898 -4.1384 -78.9679 -9.2413 12.9278 -23.9308 -8017.2300 -948.3565 -706.8519 60.1437 -121.1823 29.7392 101.9676 -112.7027 137.9712 -1605.8199 -1500.8242 -264.9857 64.2593 -14.5739 1.1818 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 0 359.9565999999998 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.879424 0.000000 2.984381 6.184350 0.000000 5.335772 7.094161 2.361413 0.000000 2.924750 2.963632 3.729062 5.386540 0.000000 2.914001 4.776098 1.411341 2.944907 2.495080 0.000000 1.959024 4.258878 2.390800 4.341800 1.422344 1.419675 0.000000 4.230311 1.969590 4.215241 5.286148 1.422607 2.808609 2.408213 0.000000 4.243961 4.225508 2.510280 2.871222 2.885964 1.414834 2.448063 2.443116 0.000000 4.756851 2.887320 3.764437 4.232480 2.482418 2.433375 2.798116 1.407916 1.407526 0.000000 3.173647 3.296474 4.938976 6.814879 1.513251 3.875585 2.554111 2.585792 4.399007 3.884003 0.000000 4.775304 8.507821 2.384652 2.438712 6.109008 3.749265 4.740549 6.549120 4.505877 5.893004 7.254954 0.000000 4.352522 7.162183 1.420661 1.251114 4.998655 2.518384 3.746299 5.233105 3.055155 4.457116 6.298926 1.486730 0.000000 6.195280 9.645639 3.695876 2.883336 7.414873 4.975739 6.084282 7.718714 5.493576 6.901040 8.622511 1.420774 2.485793 0.000000 4.193245 8.853878 2.742379 3.711920 6.165881 4.131382 4.743644 6.889909 5.208791 6.504768 7.075330 1.420265 2.548206 2.461152 0.000000 6.973905 10.930653 4.834299 4.291273 8.554349 6.192336 7.173571 8.981305 6.836539 8.242033 9.660092 2.449991 3.787880 1.408764 2.835778 0.000000 5.281782 10.241465 4.152519 4.884073 7.501323 5.538589 6.081729 8.282411 6.610502 7.914422 8.313229 2.446906 3.827735 2.829589 1.410141 2.453140 0.000000 6.588253 11.200190 5.017203 5.118119 8.593456 6.428140 7.173810 9.230625 7.315731 8.687164 9.525027 2.825966 4.311723 2.446052 2.450169 1.415910 1.415476 0.000000 5.088764 5.062601 2.783309 2.173008 3.975559 2.175165 3.437471 3.434735 1.089598 2.177541 5.488563 4.264245 2.781908 5.011854 5.226961 6.407088 6.576007 7.080528 0.000000 5.849744 2.951019 4.665750 4.676974 3.465319 3.423697 3.890982 2.172913 2.165421 1.092894 4.757656 6.622046 5.144296 7.491979 7.374195 8.873806 8.775156 9.445315 2.504125 0.000000 4.272499 2.677641 5.851157 7.547914 2.170857 4.664919 3.468510 2.703322 4.920346 4.108580 1.099342 8.208877 7.158789 9.546989 8.113533 10.637464 9.376894 10.563117 5.992392 4.792119 0.000000 3.037799 4.039452 5.122041 7.118118 2.166955 4.216681 2.867678 3.308486 4.893872 4.519146 1.105223 7.338748 6.502802 8.724667 7.033324 9.686702 8.201616 9.456816 5.962142 5.421400 1.788741 0.000000 3.026295 4.049435 5.116554 7.115544 2.167333 4.213743 2.862802 3.313906 4.894931 4.523655 1.105118 7.333633 6.498647 8.720016 7.027046 9.681502 8.195017 9.450751 5.963379 5.427706 1.788799 1.775015 0.000000 6.815606 9.603979 4.046768 2.541910 7.641115 5.147786 6.403956 7.744228 5.381142 6.763848 8.956943 2.171169 2.658033 1.094980 3.444148 2.187691 3.924334 3.447394 4.706687 7.208981 9.807520 9.132668 9.128797 0.000000 3.141596 8.161795 2.371574 4.020183 5.350091 3.611601 3.940811 6.227917 4.868609 6.044297 6.128616 2.176110 2.770231 3.447188 1.093694 3.929374 2.184893 3.447393 5.113491 7.003349 7.192448 6.046580 6.039788 4.337435 0.000000 8.058342 11.818844 5.814468 4.952681 9.543525 7.133278 8.183082 9.890084 7.657617 9.064132 10.693181 3.442738 4.658223 2.173208 3.930875 1.095099 3.445631 2.181537 7.119253 9.617341 11.651525 10.737008 10.732096 2.523738 5.024472 0.000000 5.308381 10.669920 4.791339 5.846961 7.818213 6.107653 6.428058 8.743448 7.298741 8.532302 8.452560 3.439636 4.716799 3.924721 2.172898 3.444908 1.095136 2.179873 7.388752 9.457069 9.542103 8.258426 8.251294 5.019466 2.517426 4.349772 0.000000 7.462053 12.260082 6.084609 6.192350 9.607352 7.495762 8.185103 10.290940 8.408053 9.775381 10.477766 3.921698 5.407363 3.437999 3.441472 2.180415 2.180306 1.095732 8.174356 10.540359 11.532669 10.368776 10.362523 4.355001 4.353103 2.511969 2.509978 0.000000 0.5609409 0.1146032 0.0952183 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7111 LenP2D= 23252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 4.66D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -715.481354157508 -715.465873804810 0.015480352698 -715.666000328615 -0.200126523805 -715.712549539737 -0.046549211123 -715.781680123609 -0.069130583872 -715.783917543471 -0.002237419861 -715.784295560136 -0.000378016666 -715.784398636004 -0.000103075868 -715.784403186847 -0.000004550843 -715.784403457422 -0.000000270575 -715.784403527596 -0.000000070174 -715.784403532412 -0.000000004816 -715.784403532706 -0.000000000294 -715.784403532728 -0.000000000021 -715.784403532749 -0.000000000021 -715.784403533 15 6.954236338586e+02 -3.931876817318e+03 1.383395024151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 939524096 MDV= 729183899 LenX= 729183899 LenY= 729142654 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.09600467e-01 1.47108063e-01 6.49663425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006864889 0.018369098 -0.006613066 0.020978942 -0.001086680 0.000752749 -0.006098058 0.003592933 0.017343572 0.016964875 -0.016766931 -0.067883941 0.003835467 0.003342790 -0.002728104 -0.002849609 -0.005151918 0.003439271 0.005593773 -0.011955141 0.005678909 -0.008893235 -0.002001325 0.000980995 -0.000184994 0.001019622 -0.000609070 0.005857674 -0.011747699 0.006251825 0.010152423 0.014235120 -0.008915960 0.005343314 -0.002803855 -0.008771473 -0.021497464 0.008676363 0.053498094 0.001166465 -0.002977509 -0.009041338 0.006986180 0.003118193 0.010401605 -0.007225843 -0.002679139 -0.007478407 -0.000328601 0.004060783 0.009044529 -0.011800885 0.001841971 0.002404225 -0.002085910 -0.000999485 0.000800857 0.000905634 0.000681553 -0.000369786 0.000627793 -0.003940512 0.002435176 -0.002302109 0.000668672 -0.000846036 -0.002146658 0.001834657 0.000277426 0.001609240 -0.000392648 -0.000938595 -0.000452515 -0.000410556 -0.000964188 -0.002947751 -0.000908085 -0.002373191 -0.000914760 0.001704201 0.003365929 -0.003428498 0.000675529 0.000857992 0.067883941 0.011747411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.798418924967 -715.798484571146 -0.000065646179 -715.798484833937 -0.000000262791 -715.798484817769 0.000000016168 -715.798484917621 -0.000000099852 -715.798484920901 -0.000000003280 -715.798484920956 -0.000000000055 -715.798484921030 -0.000000000073 -715.798484921024 0.000000000006 -715.798484921 9 6.945733751958e+02 -3.880936550389e+03 1.358321088134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 939524096 MDV= 729183899 LenX= 729183899 LenY= 729142654 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834472 -18.779533 -10.051973 -9.999715 -9.979282 -9.975407 -9.955024 -9.940097 -9.932968 -9.928832 -9.928204 -9.926464 -9.925662 -9.924775 -9.924220 -9.904885 -1.032615 -0.961958 -0.826138 -0.798117 -0.776920 -0.752984 -0.724090 -0.712306 -0.694464 -0.683307 -0.642161 -0.619783 -0.575564 -0.562966 -0.555804 -0.521744 -0.494590 -0.464407 -0.453680 -0.446017 -0.427570 -0.422530 -0.412431 -0.405522 -0.400982 -0.394927 -0.391649 -0.388940 -0.365003 -0.359507 -0.348192 -0.342345 -0.337458 -0.332473 -0.325171 -0.319807 -0.314847 -0.292563 -0.270683 -0.265069 -0.259026 -0.248600 -0.245971 -0.245102 -0.234651 -0.218441 -0.104662 -0.073270 -0.062966 -0.055447 -0.051957 -0.041662 -0.008193 0.027842 0.038524 0.039678 0.040380 0.053069 0.053837 0.069453 0.076980 0.095290 0.098319 0.117486 0.121304 0.125335 0.135412 0.139336 0.145514 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22.648695 22.668463 22.680189 22.760218 22.773811 41.508046 41.537206 29.114611 29.116536 15.956650 15.956611 15.955495 15.956618 15.955721 15.953625 15.954335 15.956139 15.953865 15.954477 15.954126 15.955794 15.955674 15.955155 2.509503 2.786363 1.392672 1.508881 0.844041 1.053246 1.394553 1.518169 1.613643 1.595112 1.467332 1.771381 1.538941 1.479204 1.548251 1.519585 1.262773 1.401861 1.504009 1.246320 1.477240 1.737895 1.520092 1.320896 1.576500 0.968462 1.202544 1.287331 1.209687 1.168698 1.325757 1.564303 1.078555 1.461243 1.666658 1.354023 1.613366 1.152925 1.036581 0.818828 0.915098 1.291931 2.368603 1.153676 1.095131 1.359393 1.793825 1.476503 1.453225 1.436684 1.590395 1.439737 1.922076 0.436561 0.710763 0.218795 0.813138 0.342791 0.462883 1.854550 1.704555 1.822111 1.270526 1.316792 1.281596 1.236238 1.193306 1.280293 1.440943 1.870475 1.420463 1.240534 0.990427 1.294911 1.308550 1.406796 1.322340 1.292448 1.429938 1.212099 1.361002 1.336985 1.385757 1.307409 1.323646 1.615676 1.477287 1.394752 1.300532 1.866725 1.322044 1.389647 1.922064 1.911667 1.368576 1.360793 1.897304 1.662025 2.009495 1.769797 1.490702 1.539933 1.616883 1.450498 2.000021 1.888996 2.003724 2.063560 1.463433 1.498127 1.790788 2.248058 1.688797 1.085463 2.079852 1.491848 1.070240 2.190265 2.235363 1.452915 2.235016 2.574063 1.574880 1.759442 2.698409 2.283744 2.300449 2.835126 3.294677 2.040272 1.872207 2.270442 1.880159 2.742870 2.673732 2.283566 2.284706 2.266184 2.257916 2.712846 2.652274 2.745446 2.868649 2.750674 2.960613 2.864439 2.884950 2.925444 2.969315 2.950433 2.972430 3.030693 2.522944 3.044644 2.916819 2.859615 2.735239 2.674403 2.619840 2.819492 3.096965 2.724631 2.738507 2.894549 2.937784 2.932493 5.054444 5.406880 3.495543 3.595929 57.405250 57.408135 57.407313 57.402752 57.405915 57.407599 57.400989 57.397735 57.384211 57.387527 57.395976 57.388648 57.380503 57.378446 105.848208 105.840044 6.945733751958D+02 PT7474.100S Sun Dec 3 11:11:23 2017 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 Br Br O O C C C C C C C C C C C C C C H H H H H H H H H H 0.063987 0.026120 -0.322901 -0.153081 0.662334 0.582212 -0.547489 -0.495963 -0.393092 -0.152970 -0.834692 0.266623 0.097803 -0.352988 -0.315183 -0.225870 -0.230210 -0.222087 0.270227 0.253431 0.244726 0.263201 0.260295 0.267679 0.273475 0.238818 0.238045 0.237550 0.00000 -9.97541 -9.95502 -9.94010 -9.93297 -9.92883 -9.92820 -9.92646 -9.92566 -9.92477 -9.92422 -9.90489 -1.03262 -0.96196 -0.82614 -0.79812 -0.77692 -0.75298 -0.72409 -0.71231 -0.69446 -0.68331 -0.64216 -0.61978 -0.57556 -0.56297 -0.55580 -0.52174 -0.49459 -0.46441 -0.45368 -0.44602 -0.42757 -0.42253 -0.41243 -0.40552 -0.40098 -0.39493 -0.39165 -0.38894 -0.36500 -0.35951 -0.34819 -0.34234 -0.33746 -0.33247 -0.32517 -0.31981 -0.31485 -0.29256 -0.27068 -0.26507 -0.25903 -0.24860 -0.24597 -0.24510 -0.23465 -0.21844 -0.10466 -0.07327 -0.06297 -0.05545 -0.05196 -0.04166 -0.00819 0.02784 0.03852 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22.64869 22.66846 22.68019 22.76022 22.77381 41.50805 41.53721 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83447 -18.77953 -10.05197 -9.99972 -9.97928 -9.97541 -9.95502 -9.94010 -9.93297 -9.92883 -9.92820 -9.92646 -9.92566 -9.92477 -9.92422 -9.90489 -1.03262 -0.96196 -0.82614 -0.79812 -0.77692 -0.75298 -0.72409 -0.71231 -0.69446 -0.68331 -0.64216 -0.61978 -0.57556 -0.56297 -0.55580 -0.52174 -0.49459 -0.46441 -0.45368 -0.44602 -0.42757 -0.42253 -0.41243 -0.40552 -0.40098 -0.39493 -0.39165 -0.38894 -0.36500 -0.35951 -0.34819 -0.34234 -0.33746 -0.33247 -0.32517 -0.31981 -0.31485 -0.29256 -0.27068 -0.26507 -0.25903 -0.24860 -0.24597 -0.24510 -0.23465 -0.21844 -0.10466 -0.07327 -0.06297 -0.05545 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-0.00019 -0.00397 0.04078 0.66431 0.06351 0.16818 -0.00580 -0.01191 -1.10016 0.74786 -2.10771 2.39868 -0.49280 0.27086 1.11060 0.32729 1.30815 -0.08073 -0.18895 0.00056 0.50484 -0.10334 0.19590 0.29456 0.00136 0.45149 -0.09780 0.53591 -0.75898 -0.50736 -0.07512 0.46117 -0.26124 -0.44401 -0.42986 -0.29117 -0.22973 -0.01357 -0.05327 -0.93578 0.42341 2.28406 0.89216 -1.61247 1.95613 0.64920 1.71799 -1.34096 1.01816 0.12271 -2.10165 0.00263 -0.02076 0.01059 0.03410 -0.04247 -0.04235 0.09675 -0.02476 -0.01277 -0.01556 -0.08224 -0.00497 0.03353 0.06520 0.00322 -0.02205 -0.03169 -0.00794 -0.00894 0.00186 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21407 0.78950 1.29179 1.01853 1.34549 0.45042 0.25140 0.54702 0.02828 0.01350 0.02344 1.21451 0.78862 0.93692 1.36481 1.35631 0.18629 0.53178 0.55540 0.00836 0.02456 0.01961 1.13230 0.85936 0.94382 0.89503 0.99247 1.21053 1.24353 0.18713 0.37314 0.47071 1.13252 0.85915 0.97536 0.86120 1.30483 1.05529 1.01908 0.42734 0.22089 0.37712 1.17440 0.81396 0.75760 0.35952 0.89030 0.90929 0.77849 -0.30894 -0.15573 0.16704 1.17440 0.81400 0.77160 0.26936 0.74452 0.95118 0.84753 -0.06969 -0.24012 0.18178 1.17446 0.81381 0.72941 0.84295 0.90206 0.78367 0.85242 0.17404 0.03620 0.28638 1.17452 0.81389 0.73927 0.75857 0.75045 0.93519 0.83814 0.00676 0.15224 0.27987 1.17434 0.81407 0.75313 0.54872 0.92681 0.92984 0.77490 0.01988 0.13930 0.23931 1.17438 0.81404 0.75536 0.52346 0.91540 0.93290 0.76978 -0.03208 0.09388 0.22088 1.17417 0.81426 0.72112 0.74599 0.92716 0.88000 0.93348 0.21884 0.16277 0.22424 1.17434 0.81391 0.75342 0.47203 0.88431 0.92488 0.80556 -0.07118 -0.20597 0.23628 1.17464 0.81380 0.80597 0.25039 0.87069 0.82983 0.73788 0.08947 0.09999 0.16454 1.17441 0.81402 0.75603 0.55895 0.91557 0.95331 0.73396 0.02411 0.17914 0.21901 1.17441 0.81394 0.75701 0.57333 0.95305 0.91919 0.72956 0.08611 0.07927 0.21351 1.17441 0.81415 0.75570 0.52758 0.93309 0.91965 0.75452 0.08428 0.01948 0.23907 1.17441 0.81413 0.75593 0.52182 0.91187 0.94067 0.75432 -0.04741 0.15502 0.24345 1.17445 0.81414 0.76055 0.52810 0.94136 0.91527 0.73379 0.12629 -0.00589 0.23262 0.50309 0.17873 0.51128 0.23309 0.50768 0.25083 0.50508 0.23483 0.50513 0.23496 0.51059 0.22037 0.50989 0.21606 0.51498 0.24876 0.51502 0.24884 0.51505 0.24972 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 Br Br O O C C C C C C C C C C C C C C H H H H H H H H H H 0.026566 0.012819 -0.308030 -0.232775 0.614072 0.555450 -0.595409 -0.448896 -0.320292 -0.168011 -0.802030 0.212421 0.162798 -0.328512 -0.299375 -0.221940 -0.224213 -0.220683 0.318178 0.255627 0.241497 0.260093 0.259913 0.269040 0.274054 0.236266 0.236137 0.235234 0.00000 -8.80100324e-01 5.19981655e-01 7.50336758e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2370 1.3217 0.1907 2.6052 -106.1504 -117.4767 -127.4271 -0.1381 -0.4099 1.2307 10.8677 -0.4587 -10.4090 -0.1381 -0.4099 1.2307 -328.6345 -20.0539 -3.5128 -64.6365 5.6449 3.5932 -59.6114 -10.6799 0.4429 -0.8674 -8475.5463 -1659.8446 -183.6685 16.3908 63.9859 -111.7056 -81.5769 84.0511 -98.1766 -1658.1330 -1668.3395 -325.6725 0.3472 12.4913 -10.6831 0 -715.7984849 4.825E-9 1.086E-5 8.0798659,-0.341014,-7.7388519,-0.1027064,-0.3047853,0.9150009 C01 [X(C14H10Br2O2)] -0.8801003 0.5199817 0.0750337 @ 0.000005004 0.000005023 0.000004670 -0.000005967 -0.000015738 -0.000001933 0.000017907 0.000028163 0.000013634 -0.000016313 -0.000012200 -0.000012214 -0.000013860 -0.000008441 -0.000003582 -0.000008371 -0.000032581 -0.000015903 0.000016562 0.000000522 -0.000009830 0.000017475 -0.000022390 0.000005447 0.000015032 -0.000004864 0.000001990 -0.000012912 -0.000004300 0.000000896 0.000005968 -0.000004819 -0.000015250 -0.000013640 -0.000001661 -0.000004674 -0.000023053 0.000002824 0.000004823 0.000004949 0.000006341 -0.000001065 0.000012474 0.000012588 0.000008799 -0.000004556 0.000010572 0.000003662 -0.000003560 0.000010944 0.000001461 0.000002420 0.000018784 0.000004737 -0.000001438 -0.000000246 -0.000009445 -0.000009116 -0.000008079 -0.000010826 0.000002833 -0.000011136 -0.000002356 0.000001550 -0.000008343 0.000013053 0.000014441 -0.000014899 0.000011616 -0.000008390 0.000008886 -0.000001830 -0.000000778 0.000003292 0.000001900 -0.000003700 0.000015255 -0.000000073 0.000006160 0.000011096 0.000006928 0.000002878 0.000015406 0.000005365 359.9565999999998 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000223548 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.9565999999998 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18863.inp" -scrdir="/scratch/" chk=000223548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223548 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000101 0.000029 0.012777 0.004785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.2436169328 202 462 202 62 62 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 28 28 28 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 0 359.9565999999998 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.879424 0.000000 2.984380 6.184350 0.000000 5.335771 7.094161 2.361414 0.000000 2.924749 2.963633 3.729062 5.386540 0.000000 2.914001 4.776098 1.411341 2.944906 2.495081 0.000000 1.959023 4.258879 2.390799 4.341800 1.422345 1.419675 0.000000 4.230310 1.969590 4.215240 5.286147 1.422607 2.808608 2.408213 0.000000 4.243961 4.225508 2.510280 2.871221 2.885964 1.414834 2.448063 2.443116 0.000000 4.756850 2.887320 3.764436 4.232479 2.482418 2.433374 2.798116 1.407916 1.407526 0.000000 3.173647 3.296474 4.938975 6.814878 1.513250 3.875585 2.554111 2.585792 4.399007 3.884002 0.000000 4.775304 8.507821 2.384653 2.438712 6.109008 3.749265 4.740549 6.549120 4.505877 5.893004 7.254954 0.000000 4.352522 7.162183 1.420662 1.251114 4.998655 2.518384 3.746298 5.233104 3.055155 4.457115 6.298926 1.486730 0.000000 6.195280 9.645639 3.695876 2.883336 7.414874 4.975739 6.084282 7.718714 5.493577 6.901040 8.622511 1.420773 2.485793 0.000000 4.193245 8.853878 2.742379 3.711920 6.165881 4.131382 4.743643 6.889908 5.208792 6.504767 7.075330 1.420265 2.548206 2.461152 0.000000 6.973904 10.930654 4.834300 4.291274 8.554350 6.192337 7.173571 8.981306 6.836539 8.242033 9.660092 2.449991 3.787880 1.408764 2.835778 0.000000 5.281782 10.241465 4.152520 4.884074 7.501324 5.538590 6.081729 8.282411 6.610503 7.914422 8.313229 2.446906 3.827735 2.829590 1.410141 2.453140 0.000000 6.588253 11.200191 5.017204 5.118119 8.593457 6.428141 7.173810 9.230625 7.315731 8.687164 9.525027 2.825966 4.311723 2.446052 2.450169 1.415910 1.415477 0.000000 5.088763 5.062601 2.783309 2.173008 3.975559 2.175165 3.437471 3.434734 1.089598 2.177542 5.488563 4.264245 2.781908 5.011854 5.226961 6.407088 6.576008 7.080528 0.000000 5.849743 2.951018 4.665750 4.676974 3.465319 3.423697 3.890982 2.172913 2.165421 1.092894 4.757656 6.622047 5.144297 7.491980 7.374195 8.873807 8.775157 9.445315 2.504126 0.000000 4.272499 2.677641 5.851156 7.547913 2.170856 4.664918 3.468509 2.703322 4.920345 4.108579 1.099342 8.208877 7.158789 9.546989 8.113533 10.637464 9.376894 10.563117 5.992391 4.792118 0.000000 3.037798 4.039453 5.122039 7.118117 2.166954 4.216680 2.867678 3.308486 4.893872 4.519145 1.105223 7.338748 6.502802 8.724667 7.033324 9.686702 8.201616 9.456816 5.962142 5.421400 1.788742 0.000000 3.026296 4.049435 5.116553 7.115543 2.167333 4.213744 2.862802 3.313906 4.894931 4.523655 1.105118 7.333633 6.498647 8.720016 7.027046 9.681503 8.195017 9.450751 5.963379 5.427706 1.788798 1.775015 0.000000 6.815605 9.603980 4.046768 2.541910 7.641116 5.147787 6.403956 7.744228 5.381142 6.763849 8.956943 2.171168 2.658033 1.094980 3.444147 2.187690 3.924334 3.447394 4.706687 7.208982 9.807520 9.132668 9.128798 0.000000 3.141596 8.161796 2.371575 4.020183 5.350092 3.611602 3.940811 6.227917 4.868609 6.044297 6.128617 2.176110 2.770231 3.447188 1.093694 3.929374 2.184893 3.447392 5.113491 7.003350 7.192448 6.046580 6.039789 4.337435 0.000000 8.058342 11.818844 5.814468 4.952680 9.543525 7.133278 8.183082 9.890083 7.657617 9.064131 10.693180 3.442738 4.658223 2.173207 3.930874 1.095099 3.445631 2.181537 7.119253 9.617341 11.651524 10.737008 10.732096 2.523737 5.024471 0.000000 5.308382 10.669920 4.791340 5.846961 7.818214 6.107654 6.428058 8.743448 7.298741 8.532302 8.452561 3.439636 4.716799 3.924720 2.172898 3.444908 1.095136 2.179872 7.388752 9.457069 9.542103 8.258426 8.251295 5.019465 2.517426 4.349772 0.000000 7.462053 12.260082 6.084609 6.192350 9.607352 7.495762 8.185103 10.290939 8.408053 9.775380 10.477765 3.921698 5.407363 3.437998 3.441472 2.180415 2.180306 1.095732 8.174356 10.540359 11.532669 10.368775 10.362523 4.355000 4.353103 2.511969 2.509977 0.000000 C14H10Br2O2 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 0 359.9565999999998 AuxInfo=1/0/N:11,18,16,17,14,15,10,9,5,12,8,6,7,13,2,1,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28BrBrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s1s5s6;s2s5;s6;s8s9;s5;;s3s4s12;s12;s12;s14;s15;s16s17;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5609410 0.1146032 0.0952183 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= 8001 NPrTT= 40281 LenC2= 7111 LenP2D= 23252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 4.66D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -715.506590069471 -715.423755565525 0.082834503946 -715.662439066233 -0.238683500707 -715.690574935391 -0.028135869158 -715.787845842542 -0.097270907152 -715.797317192709 -0.009471350167 -715.798170239700 -0.000853046991 -715.798400848332 -0.000230608632 -715.798407753515 -0.000006905183 -715.798408547948 -0.000000794433 -715.798408685397 -0.000000137449 -715.798408694672 -0.000000009275 -715.798408695985 -0.000000001313 -715.798408696056 -0.000000000070 -715.798408696068 -0.000000000013 -715.798408696062 0.000000000006 -715.798408696 16 6.945736124146e+02 -3.880936951259e+03 1.358321313215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523138. IVT= 143770 IEndB= 143770 NGot= 402653184 MDV= 192312659 LenX= 192312659 LenY= 192271414 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652698 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387968. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 9.98D-15 1.15D-09 XBig12= 6.65D+02 1.33D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.98D-15 1.15D-09 XBig12= 1.60D+02 2.33D+00. 84 vectors produced by pass 2 Test12= 9.98D-15 1.15D-09 XBig12= 8.74D-01 8.95D-02. 84 vectors produced by pass 3 Test12= 9.98D-15 1.15D-09 XBig12= 6.46D-04 3.24D-03. 72 vectors produced by pass 4 Test12= 9.98D-15 1.15D-09 XBig12= 1.67D-07 3.78D-05. 18 vectors produced by pass 5 Test12= 9.98D-15 1.15D-09 XBig12= 1.87D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.15D-09 XBig12= 2.59D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.481 13.824 203.341 0.019 0.101 71.961 534.679 36.936 443.704 0.018 0.291 106.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679.200S Sun Dec 3 11:18:29 2017 -18.83447 -18.77952 -10.05197 -9.99971 -9.97928 -9.97540 -9.95502 -9.94009 -9.93297 -9.92883 -9.92820 -9.92646 -9.92566 -9.92477 -9.92422 -9.90489 -1.03261 -0.96196 -0.82614 -0.79811 -0.77692 -0.75298 -0.72409 -0.71231 -0.69446 -0.68331 -0.64216 -0.61978 -0.57556 -0.56297 -0.55580 -0.52174 -0.49458 -0.46441 -0.45368 -0.44602 -0.42757 -0.42253 -0.41243 -0.40552 -0.40098 -0.39493 -0.39165 -0.38894 -0.36500 -0.35951 -0.34819 -0.34234 -0.33745 -0.33247 -0.32517 -0.31980 -0.31485 -0.29256 -0.27068 -0.26506 -0.25901 -0.24860 -0.24596 -0.24510 -0.23465 -0.21844 -0.10466 -0.07327 -0.06296 -0.05545 -0.05196 -0.04166 -0.00819 0.02783 0.03855 0.03958 0.04038 0.05295 0.05384 0.06945 0.07697 0.09528 0.09832 0.11749 0.12131 0.12534 0.13541 0.13934 0.14552 0.15345 0.16039 0.17869 0.18160 0.18444 0.18946 0.20857 0.21974 0.22508 0.23051 0.24177 0.24200 0.24636 0.25436 0.26744 0.27039 0.27246 0.27633 0.28643 0.29290 0.31830 0.32209 0.32884 0.33936 0.34134 0.34230 0.35042 0.35124 0.35214 0.35489 0.36724 0.37378 0.37836 0.38112 0.38243 0.38812 0.39646 0.39896 0.40911 0.40973 0.41870 0.41874 0.42920 0.43148 0.44140 0.44717 0.45602 0.47207 0.47525 0.48527 0.48637 0.50291 0.52059 0.52306 0.53521 0.55637 0.58314 0.59179 0.59288 0.61158 0.61731 0.65301 0.67168 0.68959 0.69740 0.72178 0.73046 0.74178 0.78075 0.79817 0.81462 0.86459 0.88412 0.89835 0.90853 0.93311 0.94587 0.95547 0.96857 0.98739 1.01520 1.04521 1.05238 1.06105 1.08394 1.09675 1.10858 1.11383 1.12590 1.17871 1.23202 1.25015 1.28176 1.28791 1.35055 1.41717 1.47573 1.68856 1.73789 7.84065 8.26490 22.24650 22.28395 22.46420 22.52622 22.53930 22.54750 22.57683 22.61741 22.64571 22.64870 22.66847 22.68019 22.76022 22.77381 41.50805 41.53721 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 Br Br O O C C C C C C C C C C C C C C H H H H H H H H H H 0.026586 0.012793 -0.308064 -0.232833 0.613838 0.555616 -0.595399 -0.448849 -0.320329 -0.167934 -0.802000 0.212565 0.162883 -0.328501 -0.299501 -0.221976 -0.224272 -0.220656 0.318138 0.255601 0.241498 0.260095 0.259913 0.269051 0.274083 0.236281 0.236158 0.235216 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 Br Br O O C C C C C C C C C C C C C C 0.026586 0.012793 -0.308064 -0.232833 0.613838 0.555616 -0.595399 -0.448849 -0.002191 0.087667 -0.040494 0.212565 0.162883 -0.059450 -0.025419 0.014304 0.011886 0.014560 0.00000 8.93329348e-01 5.02283947e-01 4.53236413e-03 3.30480865e+02 1.38236545e+01 2.03341282e+02 1.92985644e-02 1.00746243e-01 7.19614062e+01 -8.8814 -6.6906 -0.0007 -0.0005 -0.0003 3.0988 7.6930 29.8565 53.3564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9234 29.8558 53.3227 59.7397 72.9086 114.7208 124.1145 134.5043 143.4074 175.7449 192.0294 242.0639 266.9103 289.6917 305.3170 334.0224 358.3004 402.8469 438.8183 465.3578 493.3292 505.3021 551.5067 577.9315 613.1278 619.6104 671.1998 683.6360 700.2363 730.2245 741.9719 779.0200 795.6418 830.4954 866.0119 924.7518 959.6081 967.5382 988.9361 997.8075 999.2973 1011.8188 1018.7106 1025.6107 1041.7399 1049.1893 1087.4614 1150.4261 1175.3433 1183.6134 1205.7344 1220.5021 1242.9515 1318.4745 1346.1477 1380.1428 1390.9875 1402.1384 1423.1746 1438.9572 1466.3768 1470.2572 1476.3106 1548.7824 1580.6538 1585.4523 1610.2171 1632.2409 2993.6584 3068.8689 3123.5788 3132.8649 3145.2501 3156.7791 3167.9234 3172.1693 3176.8270 3212.9241 6.4916 6.0893 8.3268 5.9697 3.5057 7.2059 1.1064 17.7343 10.3363 5.6051 14.0406 3.9558 6.4071 5.9895 5.2861 7.3465 8.4079 2.8324 3.7947 6.9594 4.4619 3.9731 6.2181 4.3410 6.4444 8.0978 5.1800 7.5274 1.6431 5.1403 7.4881 8.5618 2.0819 1.3679 1.2441 4.3400 1.4131 1.3308 5.9320 2.7226 1.3848 1.3336 4.8168 2.1844 1.4954 3.0336 1.6118 1.5012 1.0613 1.1954 1.8024 3.3919 3.9995 1.3131 7.8074 5.0484 9.8627 1.3009 2.1584 2.2468 1.1704 1.0433 2.2304 5.7547 8.5129 6.6150 6.0161 11.0798 1.0390 1.0973 1.0972 1.0857 1.0891 1.0937 1.0972 1.0916 1.0996 1.0947 0.0002 0.0032 0.0139 0.0126 0.0110 0.0559 0.0100 0.1890 0.1252 0.1020 0.3051 0.1366 0.2689 0.2962 0.2903 0.4829 0.6360 0.2708 0.4305 0.8880 0.6398 0.5977 1.1143 0.8543 1.4274 1.8317 1.3749 2.0727 0.4747 1.6149 2.4288 3.0613 0.7765 0.5559 0.5497 2.1867 0.7667 0.7340 3.4181 1.5971 0.8147 0.8044 2.9452 1.3538 0.9561 1.9675 1.1230 1.1706 0.8638 0.9867 1.5439 2.9769 3.6405 1.3449 8.3357 5.6657 11.2433 1.5069 2.5757 2.7410 1.4828 1.3288 2.8641 8.1330 12.5315 9.7968 9.1905 17.3921 5.4860 6.0889 6.3072 6.2785 6.3477 6.4215 6.4879 6.4721 6.5386 6.6579 1.2104 0.0427 0.6601 1.0727 0.2149 0.1719 0.8587 0.0032 0.0705 0.6060 0.5089 7.3408 1.2302 8.7031 12.0917 0.4974 0.9327 0.0006 0.5679 3.9818 0.7244 0.1769 2.2140 2.9639 0.9612 7.4746 17.2209 43.3683 84.7687 0.0515 9.3702 20.9651 25.4815 53.7235 0.0157 51.4520 3.4595 4.2295 45.3417 188.0965 0.0425 0.2605 132.2531 16.6092 5.6481 242.8077 13.1760 5.9815 4.4615 163.0211 224.9786 306.4917 65.9137 0.4582 26.2428 70.7999 3.1707 43.2009 114.5381 11.4513 75.3720 14.5747 6.8088 6.9882 3.8466 14.6396 20.9760 168.3147 10.6538 9.8008 7.7893 0.4196 9.8726 11.3788 12.8853 2.2188 22.7073 12.2354 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 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