Gaussian 09 GINC-KIMIK2064 CBGUSER 000291679 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.0305999999998 0 1 AuxInfo=1/0/N:10,11,15,16,12,5,9,6,14,7,8,13,1,4,3,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31BrOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s3s6;s8;s5;s5;s6;s2s9;s1s12s13;s9;s2;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4429.inp" -scrdir="/scratch/" chk=000291679.chk nprocshared=4 mem=3GB #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 000291679 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 5 5 5 6 6 6 8 9 9 10 10 10 11 11 11 12 12 13 15 15 15 16 16 16 14 13 16 8 28 7 7 10 11 17 7 8 12 9 13 15 18 19 20 21 22 23 14 24 14 25 26 27 29 30 31 1.8965 1.3862 1.4534 1.3413 1.0546 1.2312 1.5281 1.5313 1.528 1.1207 1.4716 1.4173 1.4129 1.4293 1.3907 1.4887 1.0986 1.0966 1.0968 1.0961 1.0952 1.1006 1.381 1.0959 1.4225 1.102 1.1005 1.0996 1.0934 1.0938 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 13 8 7 7 7 10 10 11 7 7 8 4 4 5 3 3 6 8 8 13 5 5 5 18 18 19 5 5 5 21 21 22 6 6 14 2 2 9 1 1 12 9 9 9 25 25 26 2 2 2 29 29 30 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 28 10 11 17 11 17 17 8 12 12 5 6 6 6 9 9 13 15 15 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 9 14 14 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 114.3876 112.4884 107.7714 110.1084 109.5181 111.8723 109.0165 108.5273 119.2844 122.2847 118.4286 120.6347 119.4888 119.8692 123.0711 115.3057 121.623 117.6775 119.9677 122.3517 111.5304 112.0975 110.9349 107.5474 106.9759 107.5071 111.6342 111.4709 111.2009 107.8428 106.8161 107.6506 120.7797 118.9748 120.2455 118.9684 119.5011 121.3374 119.8989 119.9383 120.1502 111.1274 111.6666 111.1869 107.6965 106.7408 108.2124 109.5053 110.8374 101.6259 111.8223 111.5867 111.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 28 28 10 10 11 11 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 8 8 15 15 8 8 8 13 13 13 6 6 24 24 2 2 9 9 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 16 16 16 8 8 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 9 14 29 30 31 6 9 4 6 4 6 4 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 4 5 3 9 3 9 14 24 14 24 13 15 13 15 2 14 2 14 25 26 27 25 26 27 1 13 1 13 1 12 1 12 -97.3409 87.6399 65.8815 -57.952 -175.9957 0.216 -179.9592 -92.1334 86.8743 30.139 -150.8533 149.4002 -31.5921 63.0322 -57.6305 -177.8253 -58.1456 -178.8082 60.9969 -178.1802 61.1572 -59.0377 65.7561 -173.5663 -53.4311 -174.4279 -53.7503 66.3849 -54.1074 66.5703 -173.2946 1.14 -177.8791 -179.4177 1.5632 -0.6302 179.5559 179.906 0.092 -179.5184 0.6058 -0.0715 -179.9473 179.7729 0.3928 -0.3996 -179.7797 -174.2323 0.6921 5.132 -179.9436 41.8199 162.096 -76.9287 -137.5303 -17.2542 103.7212 179.0658 0.3609 -1.06 -179.7649 -4.4962 174.2082 -179.394 -0.6897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 7254 LenP2D= 24018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.29D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00355 0.00401 0.00554 0.00952 0.01292 0.01532 0.01657 0.01810 0.01900 0.01932 0.02000 0.02061 0.02121 0.02166 0.02348 0.03284 0.04158 0.04763 0.05446 0.05562 0.05644 0.05707 0.05752 0.07242 0.07446 0.10061 0.10618 0.11047 0.14901 0.15872 0.15959 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16024 0.16036 0.16078 0.16616 0.16875 0.17705 0.18699 0.20766 0.22622 0.23826 0.24098 0.24867 0.24983 0.25000 0.25099 0.25559 0.27739 0.28498 0.29448 0.29744 0.30307 0.31567 0.33184 0.33449 0.33624 0.33656 0.33742 0.33873 0.33995 0.34046 0.34075 0.34120 0.34157 0.34249 0.34398 0.34710 0.36105 0.37637 0.38985 0.39662 0.41296 0.42883 0.44462 0.46927 0.48104 0.49067 0.64164 0.75758 1.02559 RFO step: Lambda=-4.58424785D-07. 1 2 3 0.00148828 0.00000294 0.00000000 0.00000276 0.00000011 0.00000011 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 A53 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 3.70049 2.65330 2.79725 2.59497 1.97317 2.44802 2.88981 2.94864 2.91696 2.09156 2.78263 2.72783 2.69651 2.69544 2.67371 2.85566 2.08758 2.08730 2.08717 2.08705 2.08788 2.08398 2.63475 2.06461 2.70410 2.08483 2.08047 2.09133 2.09135 2.08924 2.07843 2.01238 1.85780 1.89513 1.94395 1.90080 1.93939 1.88591 1.89744 2.07828 2.13856 2.06627 2.07364 2.07980 2.12914 2.11492 2.04846 2.11981 2.06598 2.08933 2.12773 1.92300 1.95768 1.91362 1.88921 1.88838 1.89033 1.94415 1.91898 1.93069 1.89111 1.87774 1.89990 2.09986 2.09875 2.08457 2.08145 2.09777 2.10211 2.08473 2.08599 2.11231 1.92226 1.93118 1.93938 1.91308 1.85406 1.90220 1.92948 1.93302 1.83811 1.92078 1.92254 1.91850 -1.64006 1.56669 1.07138 -1.06234 -3.13559 0.00701 -3.13505 -1.65771 1.44644 0.48333 -2.69570 2.57580 -0.60323 1.08272 -1.02313 -3.12396 -1.06108 3.11625 1.01543 -3.14132 1.03601 -1.06481 1.07475 -3.11180 -1.01286 -3.09303 -0.99640 1.10255 -1.01970 1.07692 -3.10731 0.00262 -3.10140 3.13055 0.02653 -0.00524 3.13685 -3.13373 0.00835 -3.13442 0.00421 -0.00640 3.13223 3.13853 0.01495 -0.00354 -3.12711 -3.07951 -0.00324 0.04365 3.11992 0.75255 2.87045 -1.29708 -2.37037 -0.25246 1.86318 3.12212 -0.00018 -0.01654 -3.13884 -0.04144 3.08084 -3.11711 0.00518 -0.00001 0.00004 -0.00007 0.00012 -0.00031 0.00007 0.00009 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00009 -0.00004 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00009 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00006 0.00002 -0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00012 -0.00012 0.00000 0.00005 -0.00008 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00010 0.00000 -0.00011 0.00020 -0.00006 0.00030 -0.00008 0.00005 0.00004 -0.00005 -0.00023 0.00017 -0.00008 -0.00008 0.00000 0.00008 0.00005 0.00005 0.00005 0.00005 0.00006 0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00002 0.00004 0.00010 0.00011 -0.00001 -0.00021 -0.00009 -0.00006 0.00000 -0.00008 0.00000 -0.00003 0.00016 -0.00003 -0.00010 0.00013 0.00012 -0.00013 0.00002 -0.00001 0.00010 -0.00008 0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00012 0.00007 0.00012 0.00007 -0.00007 -0.00017 0.00000 0.00005 0.00011 0.00009 -0.00017 0.00009 0.00008 0.00007 -0.00006 -0.00002 0.00001 -0.00013 0.00012 -0.00010 -0.00005 -0.00004 0.00013 -0.00002 0.00008 0.00005 -0.00012 -0.00026 0.00008 0.00010 0.00014 0.00007 0.00009 -0.00036 -0.00042 -0.00037 -0.00001 -0.00010 -0.00053 -0.00026 -0.00057 -0.00030 -0.00042 -0.00015 -0.00005 -0.00006 -0.00002 -0.00002 -0.00002 0.00002 -0.00019 -0.00020 -0.00016 -0.00017 -0.00026 -0.00026 -0.00025 -0.00033 -0.00034 -0.00018 -0.00027 -0.00027 -0.00015 -0.00043 -0.00021 -0.00048 -0.00011 -0.00002 -0.00006 0.00003 0.00007 0.00002 0.00002 -0.00004 0.00007 0.00018 -0.00002 0.00009 -0.00002 -0.00004 -0.00013 -0.00015 0.00038 0.00044 0.00048 0.00049 0.00055 0.00059 0.00013 -0.00008 0.00018 -0.00003 -0.00013 0.00008 -0.00012 0.00010 -0.00008 0.00016 -0.00004 0.00002 -0.00045 0.00003 0.00040 -0.00006 -0.00001 0.00000 0.00033 0.00004 -0.00012 0.00003 -0.00020 0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00006 -0.00005 -0.00005 -0.00003 -0.00007 0.00006 -0.00002 -0.00004 0.00002 0.00003 0.00002 -0.00002 0.00014 0.00006 -0.00010 -0.00028 0.00005 0.00029 -0.00002 -0.00010 0.00008 0.00002 0.00002 0.00011 -0.00013 0.00015 -0.00008 -0.00007 0.00003 -0.00029 0.00026 0.00003 0.00012 0.00015 -0.00009 -0.00010 -0.00013 -0.00006 0.00007 -0.00009 0.00002 0.00010 -0.00004 -0.00002 -0.00003 0.00005 0.00045 -0.00043 0.00002 0.00023 -0.00023 0.00001 -0.00004 0.00017 -0.00006 -0.00028 -0.00012 0.00031 0.00016 -0.00010 0.00017 -0.00021 -0.00004 0.00004 0.00225 0.00150 -0.00170 -0.00148 -0.00157 0.00011 0.00009 0.00040 0.00040 0.00044 0.00044 0.00017 0.00017 0.00027 0.00028 0.00027 0.00033 0.00034 0.00032 0.00014 0.00015 0.00013 -0.00018 -0.00014 -0.00020 -0.00013 -0.00010 -0.00016 0.00024 0.00028 0.00022 -0.00021 -0.00022 0.00014 0.00014 0.00016 0.00017 -0.00018 -0.00017 -0.00027 0.00001 0.00008 0.00036 0.00008 0.00023 0.00007 0.00021 -0.00062 0.00011 -0.00077 -0.00005 0.00431 0.00404 0.00451 0.00446 0.00419 0.00466 0.00071 0.00009 0.00044 -0.00018 -0.00005 0.00058 -0.00081 -0.00019 0.00003 0.00016 -0.00015 0.00022 -0.00052 0.00033 0.00032 -0.00001 0.00003 -0.00004 0.00011 0.00021 -0.00020 -0.00005 -0.00021 0.00013 0.00002 0.00005 0.00009 0.00001 0.00012 -0.00002 -0.00006 0.00001 -0.00010 0.00008 0.00000 -0.00001 0.00013 0.00014 0.00001 -0.00022 0.00005 0.00001 -0.00010 -0.00036 0.00004 0.00027 0.00014 -0.00013 -0.00002 0.00016 0.00014 -0.00002 -0.00012 0.00014 0.00002 -0.00016 0.00004 -0.00031 0.00027 -0.00004 0.00006 0.00003 -0.00001 0.00002 -0.00006 -0.00013 -0.00010 -0.00009 0.00007 0.00021 0.00005 -0.00018 0.00005 0.00013 0.00052 -0.00049 0.00001 0.00024 -0.00036 0.00014 -0.00014 0.00012 -0.00010 -0.00015 -0.00013 0.00039 0.00021 -0.00023 -0.00010 -0.00013 0.00006 0.00018 0.00232 0.00159 -0.00206 -0.00189 -0.00193 0.00010 0.00000 -0.00013 0.00014 -0.00014 0.00014 -0.00025 0.00002 0.00022 0.00022 0.00025 0.00031 0.00031 0.00033 -0.00006 -0.00005 -0.00003 -0.00035 -0.00041 -0.00047 -0.00038 -0.00043 -0.00049 0.00006 0.00001 -0.00005 -0.00037 -0.00064 -0.00007 -0.00035 0.00005 0.00015 -0.00024 -0.00013 -0.00019 0.00003 0.00010 0.00032 0.00015 0.00040 0.00005 0.00030 -0.00065 0.00006 -0.00091 -0.00020 0.00468 0.00449 0.00499 0.00495 0.00475 0.00525 0.00084 0.00001 0.00062 -0.00021 -0.00018 0.00066 -0.00093 -0.00010 3.70051 2.65346 2.79710 2.59519 1.97266 2.44836 2.89013 2.94863 2.91700 2.09151 2.78273 2.72804 2.69631 2.69539 2.67350 2.85579 2.08760 2.08735 2.08725 2.08706 2.08801 2.08395 2.63468 2.06462 2.70400 2.08491 2.08047 2.09132 2.09148 2.08938 2.07844 2.01216 1.85785 1.89514 1.94385 1.90044 1.93944 1.88617 1.89758 2.07815 2.13853 2.06643 2.07379 2.07978 2.12903 2.11506 2.04847 2.11965 2.06601 2.08902 2.12800 1.92297 1.95774 1.91364 1.88920 1.88840 1.89026 1.94403 1.91888 1.93060 1.89118 1.87794 1.89995 2.09968 2.09880 2.08470 2.08197 2.09729 2.10211 2.08497 2.08563 2.11245 1.92212 1.93130 1.93928 1.91293 1.85393 1.90259 1.92969 1.93280 1.83801 1.92065 1.92260 1.91868 -1.63774 1.56828 1.06932 -1.06423 -3.13752 0.00711 -3.13505 -1.65784 1.44658 0.48320 -2.69556 2.57555 -0.60321 1.08294 -1.02291 -3.12371 -1.06077 3.11657 1.01576 -3.14137 1.03596 -1.06484 1.07440 -3.11221 -1.01332 -3.09340 -0.99683 1.10205 -1.01964 1.07693 -3.10737 0.00226 -3.10204 3.13048 0.02618 -0.00519 3.13700 -3.13397 0.00822 -3.13461 0.00424 -0.00630 3.13255 3.13868 0.01536 -0.00348 -3.12681 -3.08015 -0.00317 0.04274 3.11972 0.75723 2.87494 -1.29209 -2.36542 -0.24772 1.86844 3.12296 -0.00017 -0.01592 -3.13905 -0.04163 3.08150 -3.11804 0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000039 0.008366 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.877032e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 5 5 5 6 6 6 8 9 9 10 10 10 11 11 11 12 12 13 15 15 15 16 16 16 14 13 16 8 28 7 7 10 11 17 7 8 12 9 13 15 18 19 20 21 22 23 14 24 14 25 26 27 29 30 31 1.9582 1.4041 1.4802 1.3732 1.0442 1.2954 1.5292 1.5604 1.5436 1.1068 1.4725 1.4435 1.4269 1.4264 1.4149 1.5111 1.1047 1.1046 1.1045 1.1044 1.1049 1.1028 1.3942 1.0925 1.4309 1.1032 1.1009 1.1067 1.1067 1.1056 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 13 8 7 7 7 10 10 11 7 7 8 4 4 5 3 3 6 8 8 13 5 5 5 18 18 19 5 5 5 21 21 22 6 6 14 2 2 9 1 1 12 9 9 9 25 25 26 2 2 2 29 29 30 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 28 10 11 17 11 17 17 8 12 12 5 6 6 6 9 9 13 15 15 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 9 14 14 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 115.301 106.4441 108.5829 111.3801 108.9079 111.119 108.0546 108.7153 119.0766 122.5302 118.3887 118.811 119.1638 121.991 121.1759 117.368 121.4561 118.3719 119.7096 121.9102 110.1799 112.1668 109.6422 108.2437 108.1962 108.3077 111.3918 109.9493 110.6204 108.3526 107.5865 108.8561 120.3133 120.2495 119.437 119.2583 120.1935 120.4418 119.4463 119.5182 121.0263 110.1373 110.6486 111.1183 109.6115 106.2299 108.9881 110.5508 110.7539 105.3159 110.0526 110.1533 109.9219 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 13 13 13 28 28 10 10 11 11 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 8 8 15 15 8 8 8 13 13 13 6 6 24 24 2 2 9 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 16 16 16 8 8 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 9 14 29 30 31 6 9 4 6 4 6 4 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 4 5 3 9 3 9 14 24 14 24 13 15 13 15 2 14 2 14 25 26 27 25 26 27 1 13 1 13 1 12 1 -93.9682 89.7648 61.3858 -60.8674 -179.6561 0.4016 -179.6253 -94.9799 82.875 27.6929 -154.4522 147.5827 -34.5624 62.0353 -58.6213 -178.9897 -60.7953 178.5481 58.1797 -179.9842 59.3592 -61.0092 61.5789 -178.2932 -58.0324 -177.2173 -57.0894 63.1714 -58.4247 61.7032 -178.036 0.1504 -177.6972 179.3675 1.5199 -0.3 179.7281 -179.5497 0.4784 -179.5891 0.2413 -0.3669 179.4635 179.8244 0.8568 -0.2026 -179.1702 -176.4428 -0.1854 2.5009 178.7584 43.118 164.4649 -74.3175 -135.812 -14.4651 106.7526 178.8841 -0.0104 -0.9476 -179.8422 -2.3746 176.5192 -178.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0305999999998 AuxInfo=1/0/N:10,11,15,16,12,5,9,6,14,7,8,13,1,4,3,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31BrOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s3s6;s8;s5;s5;s6;s2s9;s1s12s13;s9;s2;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084668 0.000000 6.030534 4.731621 0.000000 6.470000 6.349541 2.539046 0.000000 5.549167 6.589141 4.400179 2.401730 0.000000 4.179234 4.201233 2.425317 2.337764 2.596291 0.000000 5.368773 5.671665 2.873449 1.231167 1.528128 1.471611 0.000000 4.691295 3.682204 1.341257 2.775872 3.888284 1.417258 2.492916 0.000000 4.192602 2.392268 2.341130 4.205043 5.081002 2.485138 3.819053 1.429334 0.000000 5.806494 6.976336 5.056770 3.200467 1.531281 3.316039 2.471522 4.535106 5.634779 0.000000 6.928594 7.926773 5.172333 2.781861 1.528008 3.827469 2.505098 4.954239 6.252209 2.534358 0.000000 2.848617 3.685224 3.682787 3.627333 2.990388 1.412930 2.526503 2.431381 2.839455 3.532351 4.386725 0.000000 2.883189 1.386155 3.604053 4.992233 5.244063 2.818555 4.289624 2.413263 1.390742 5.715660 6.558821 2.429802 0.000000 1.896465 2.426299 4.134619 4.766594 4.371042 2.429089 3.788181 2.794972 2.452640 4.805565 5.756107 1.380971 1.422501 0.000000 5.399006 2.861236 2.747396 5.126899 6.399408 3.838776 5.017706 2.526895 1.488746 6.937565 7.464451 4.327999 2.523172 3.831775 0.000000 3.510894 1.453380 5.526384 7.160323 7.366123 5.041728 6.485994 4.537308 3.273984 7.959969 8.595986 4.475532 2.386929 3.220048 3.532146 0.000000 4.837579 6.279566 4.874482 3.250330 1.120681 2.719090 2.176107 4.111944 5.100237 2.172344 2.163098 2.611019 4.997960 3.925483 6.513409 6.923134 0.000000 6.690310 7.527199 5.035395 3.070124 2.187774 3.774449 2.752688 4.778983 5.971173 1.098555 2.791767 4.287829 6.258315 5.532502 7.136156 8.588307 3.101517 0.000000 5.058769 6.233376 4.927142 3.588825 2.193360 3.069873 2.715885 4.226408 5.127412 1.096631 3.498521 3.039609 5.064391 4.145791 6.446029 7.309169 2.539231 1.770832 0.000000 6.225255 7.769966 6.130201 4.177457 2.178974 4.270909 3.443301 5.559489 6.607189 1.096781 2.804218 4.263439 6.553459 5.501391 7.955292 8.708113 2.508311 1.764462 1.768946 0.000000 7.049255 7.962683 5.207901 3.018274 2.184348 3.993665 2.817080 5.022184 6.278293 3.493257 1.096149 4.562908 6.607067 5.863333 7.443334 8.463259 2.476662 3.824763 4.349575 3.784786 0.000000 7.373312 8.700000 6.225883 3.831957 2.181573 4.711969 3.468102 5.930604 7.181100 2.755358 1.095173 5.056313 7.360353 6.419366 8.450747 9.367018 2.554938 3.068526 3.783802 2.578004 1.771048 0.000000 7.682372 8.372237 5.050392 2.516922 2.182313 4.174452 2.714199 5.100678 6.487778 2.852457 1.100602 4.990177 6.988925 6.348434 7.567526 9.120158 3.091265 2.669035 3.844820 3.249621 1.763777 1.772478 0.000000 2.961670 4.574249 4.582334 3.965898 2.597293 2.167376 2.744734 3.423291 3.935341 3.059385 3.987342 1.095887 3.427431 2.152360 5.423869 5.284814 1.929336 4.005508 2.641914 3.558762 4.237281 4.454975 4.752420 0.000000 6.182972 3.757766 2.516120 4.984853 6.530958 4.106041 5.082524 2.729885 2.147867 6.943507 7.538767 4.825086 3.337086 4.532722 1.101963 4.582245 6.823089 6.972539 6.481647 8.006289 7.605711 8.545755 7.487286 5.899353 0.000000 5.356376 2.437972 3.806508 6.122994 7.211138 4.623367 5.907867 3.434606 2.153439 7.648812 8.370943 4.854122 2.664024 4.076620 1.100514 3.082465 7.240136 7.896275 7.039641 8.630772 8.380007 9.317284 8.527491 5.931207 1.778407 0.000000 5.951571 3.467376 2.966250 5.357123 6.760513 4.270591 5.351288 2.961539 2.146777 7.495048 7.674135 4.834934 3.149856 4.399259 1.099566 3.731406 6.846547 7.705223 7.122474 8.508556 7.501198 8.697004 7.775116 5.910147 1.766749 1.782296 0.000000 6.550272 5.633037 1.054601 1.669999 3.863266 2.527023 2.380982 1.998307 3.268985 4.553387 4.416180 3.927549 4.407694 4.675963 3.801822 6.431964 4.518256 4.403634 4.632081 5.611716 4.489011 5.482391 4.149574 4.644514 3.511464 4.856370 3.968514 0.000000 4.380732 2.090236 5.187324 7.014847 7.515274 5.106901 6.493600 4.395219 3.147011 8.246379 8.630427 4.807927 2.703466 3.732222 3.096368 1.093415 7.151669 8.805063 7.694682 9.061528 8.404481 9.478660 9.084946 5.702581 4.182309 2.750872 2.999559 6.123491 0.000000 2.942653 2.107049 5.892206 7.196771 7.096970 5.011149 6.400703 4.788175 3.734169 7.759730 8.294092 4.236046 2.664683 3.016970 4.301592 1.093792 6.507318 8.497985 7.154411 8.410136 8.111569 8.987903 8.930706 4.877608 5.364354 4.032895 4.442454 6.693407 1.811378 0.000000 4.033465 1.989693 6.422812 8.146347 8.334106 6.008236 7.470588 5.469172 4.131589 8.823285 9.612126 5.389612 3.240990 4.063260 4.180971 1.097204 7.886714 9.443480 8.095850 9.552212 9.520097 10.361936 10.131615 6.162455 5.159056 3.477780 4.436656 7.366434 1.811677 1.805876 0.000000 0.5496696 0.2718363 0.1905843 -9.97724 -9.95855 -9.94691 -9.92843 -9.92566 -9.92468 -9.92163 -9.89574 -9.88856 -9.88495 -1.00501 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21192 0.79524 1.31282 0.99857 1.35854 0.46156 0.21852 0.54686 0.02738 0.01850 0.02217 1.13227 0.85946 0.93808 0.90647 0.99546 1.37628 1.08245 0.19092 0.46283 0.32287 1.13223 0.85951 0.94217 0.89010 1.13144 1.09914 1.24509 0.29989 0.30152 0.49590 1.13238 0.85932 0.95993 0.86594 1.30357 1.10483 1.01559 0.43835 0.21953 0.38100 1.17427 0.81408 0.72379 0.58355 0.88270 0.88368 0.87657 0.06134 0.12100 0.05364 1.17419 0.81385 0.74249 0.44677 0.90355 0.91087 0.85115 -0.04633 -0.28606 0.26922 1.17457 0.81364 0.79080 0.33126 0.93569 0.88501 0.66823 0.01107 0.02745 0.16522 1.17440 0.81373 0.77257 0.34615 0.94568 0.81847 0.78557 0.10600 0.05774 0.18123 1.17430 0.81383 0.75230 0.39638 0.90466 0.91625 0.79876 -0.13228 -0.07967 0.23556 1.17422 0.81431 0.72621 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7.107300 8.058321 5.170120 2.800558 1.543591 3.887614 2.538156 5.016487 6.322790 2.559885 0.000000 2.909112 3.734964 3.732375 3.700258 3.051611 1.426931 2.542473 2.465461 2.866563 3.549153 4.488166 0.000000 2.939966 1.404064 3.677774 5.059058 5.320559 2.852022 4.323852 2.440154 1.414865 5.765856 6.669277 2.459311 0.000000 1.958213 2.457619 4.190654 4.835683 4.445682 2.447115 3.810423 2.817755 2.470026 4.834762 5.872025 1.394248 1.430948 0.000000 5.490644 2.900968 2.808166 5.157018 6.458805 3.879120 5.051911 2.540589 1.511148 6.998014 7.541206 4.377438 2.558463 3.868786 0.000000 3.643468 1.480240 5.602905 7.240432 7.483216 5.106001 6.546193 4.576417 3.314547 8.062391 8.749280 4.557393 2.437000 3.302182 3.558331 0.000000 5.018902 6.419843 4.890291 3.271460 1.106805 2.760519 2.158810 4.170854 5.176393 2.174904 2.168885 2.709432 5.112056 4.046989 6.602686 7.082254 0.000000 6.702995 7.547902 5.016897 3.126034 2.200986 3.757345 2.768668 4.777029 5.953129 1.104701 2.815946 4.263871 6.251172 5.510235 7.132588 8.634737 3.095728 0.000000 5.052431 6.306788 5.014303 3.714623 2.226051 3.103004 2.770692 4.302812 5.185492 1.104552 3.532994 3.021929 5.106447 4.142244 6.533342 7.399944 2.537619 1.790081 0.000000 6.331154 7.892564 6.165252 4.239512 2.193900 4.311862 3.471232 5.625119 6.675153 1.104480 2.786577 4.314607 6.640946 5.574629 8.039566 8.853292 2.510448 1.789486 1.790624 0.000000 7.287220 8.110134 5.163635 2.969430 2.201367 4.052578 2.821495 5.067136 6.345537 3.529782 1.104419 4.695414 6.735056 6.014427 7.507011 8.633739 2.514880 3.842056 4.395115 3.794217 0.000000 7.505490 8.805257 6.230837 3.873684 2.183380 4.750678 3.493350 5.983281 7.236179 2.778249 1.104860 5.120308 7.443686 6.500603 8.519011 9.491381 2.514777 3.132772 3.796309 2.547672 1.791332 0.000000 7.836109 8.500228 5.074812 2.573954 2.190390 4.247295 2.781026 5.181553 6.568234 2.837034 1.102792 5.082455 7.098132 6.451338 7.657265 9.277027 3.091557 2.645204 3.855410 3.176266 1.780978 1.795673 0.000000 2.990495 4.608144 4.634986 4.068371 2.697456 2.191008 2.785108 3.463424 3.958956 3.087408 4.132900 1.092544 3.444514 2.152872 5.469861 5.357994 2.081494 4.005671 2.595115 3.625647 4.428728 4.555410 4.874505 0.000000 6.249616 3.790560 2.574978 4.999954 6.568429 4.132833 5.107101 2.735556 2.156067 6.984872 7.586023 4.854318 3.356041 4.547349 1.103243 4.608252 6.886893 6.948026 6.561676 8.067355 7.632394 8.592808 7.545616 5.926398 0.000000 5.412810 2.445450 3.872748 6.156476 7.267573 4.651778 5.935668 3.442125 2.160780 7.705150 8.445351 4.883071 2.667510 4.087419 1.100936 3.071439 7.326983 7.889832 7.119630 8.717012 8.444898 9.380211 8.611540 5.952587 1.801261 0.000000 6.078109 3.529137 2.985521 5.354986 6.803239 4.302453 5.367000 2.959180 2.171038 7.544579 7.735808 4.893013 3.207298 4.458723 1.106685 3.776841 6.920449 7.693011 7.198772 8.576695 7.546816 8.749787 7.859203 5.967971 1.767592 1.797128 0.000000 6.542105 5.642719 1.044159 1.548792 3.738349 2.427313 2.264287 1.946207 3.247729 4.480780 4.311577 3.844756 4.386186 4.611979 3.842816 6.434408 4.387457 4.312733 4.608340 5.528271 4.336627 5.390884 4.106996 4.566417 3.580030 4.896466 3.989181 0.000000 4.498729 2.136822 5.225073 7.036442 7.570656 5.126451 6.501402 4.395259 3.167388 8.301051 8.718460 4.850034 2.742294 3.784618 3.122605 1.106696 7.241891 8.807914 7.749309 9.149250 8.499086 9.538487 9.190220 5.736475 4.213621 2.763739 3.038083 6.098181 0.000000 3.102068 2.138512 6.001186 7.320577 7.253191 5.109498 6.496426 4.864357 3.805823 7.894450 8.495399 4.351253 2.741074 3.134551 4.360066 1.105578 6.703943 8.584697 7.262002 8.586692 8.339875 9.152551 9.137021 4.983449 5.421430 4.045288 4.520237 6.716044 1.812771 0.000000 4.219333 2.064186 6.513933 8.251282 8.494500 6.106969 7.564858 5.530993 4.192714 8.981302 9.798296 5.514943 3.324218 4.190595 4.204901 1.099856 8.092586 9.540515 8.250833 9.761343 9.714479 10.525687 10.314939 6.282897 5.188705 3.471721 4.459509 7.391024 1.809198 1.805726 0.000000 0.5352011 0.2630644 0.1846115 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 7232 LenP2D= 23898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.66D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -704.109126107202 -704.170494291778 -0.061368184576 -704.361894867483 -0.191400575704 -704.391842092851 -0.029947225368 -704.424670523614 -0.032828430763 -704.425931254273 -0.001260730660 -704.426060164507 -0.000128910234 -704.426089042268 -0.000028877761 -704.426092357440 -0.000003315172 -704.426092813284 -0.000000455844 -704.426092837980 -0.000000024696 -704.426092843262 -0.000000005282 -704.426092843891 -0.000000000629 -704.426092843928 -0.000000000037 -704.426092843942 -0.000000000014 -704.426092844 15 6.929408654739e+02 -3.813418600830e+03 1.328677495352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 402653184 MDV= 234409222 LenX= 234409222 LenY= 234372300 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.47888880e-02 -3.92296069e-01 6.06367802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009018066 -0.021192141 -0.000039635 -0.000992717 -0.000722322 -0.010496106 0.029119219 0.036238457 -0.001419318 0.033461252 0.070520477 -0.004099077 -0.002919484 -0.003828570 0.011095041 0.005193325 -0.005155446 -0.000340408 -0.030884053 -0.061913943 0.006686570 -0.015334024 -0.007367567 0.000878926 0.014094794 0.002267895 0.000056057 0.001498738 -0.004733300 -0.009240713 0.006417758 0.003966625 0.001151398 0.009933791 -0.008918233 0.001233546 0.000453952 -0.008066422 -0.004610309 0.003428576 0.010108678 -0.000089141 -0.008668682 0.008921631 -0.005948268 -0.011900183 -0.001416970 -0.007213806 0.004352589 0.006856551 -0.005059262 0.001651926 0.004542648 -0.000867874 -0.004891839 -0.001339856 -0.002705903 0.002946810 -0.004712527 0.001192040 -0.001361027 0.000878664 0.005707973 0.002788570 -0.006108528 -0.000647898 -0.000261985 0.001802481 -0.001973195 -0.003773587 0.000626118 -0.000543972 0.002199449 0.000772183 0.000758295 -0.000665882 -0.002403167 0.000823833 0.000455324 0.003312649 0.003622158 -0.020969961 -0.013337855 0.000268575 -0.001664420 0.005455548 0.007450517 0.000532171 -0.004594159 0.006262585 -0.005222333 -0.000459601 0.008107373 0.070520477 0.013342326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.439805553746 -704.439822730244 -0.000017176498 -704.439820363084 0.000002367159 -704.439823036330 -0.000002673246 -704.439823117189 -0.000000080858 -704.439823120474 -0.000000003285 -704.439823122006 -0.000000001532 -704.439823122095 -0.000000000090 -704.439823122085 0.000000000010 -704.439823122 9 6.921837980426e+02 -3.786372680305e+03 1.315572403080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 402653184 MDV= 234409222 LenX= 234409222 LenY= 234372300 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= 18336 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791826 -18.784163 -18.777556 -10.005844 -9.988381 -9.987622 -9.969104 -9.954236 -9.937909 -9.937577 -9.933491 -9.928361 -9.902274 -9.893325 -9.890156 -0.986708 -0.971004 -0.953450 -0.808243 -0.759802 -0.743751 -0.720925 -0.684908 -0.651565 -0.632213 -0.625778 -0.594206 -0.566630 -0.549591 -0.504683 -0.481544 -0.470545 -0.460936 -0.435074 -0.420377 -0.408192 -0.406319 -0.402634 -0.393685 -0.391298 -0.379799 -0.372541 -0.356374 -0.352069 -0.347973 -0.342279 -0.332802 -0.326354 -0.323142 -0.311519 -0.309330 -0.304965 -0.301389 -0.265149 -0.259881 -0.236925 -0.233767 -0.226151 -0.205447 -0.109970 -0.055026 -0.048467 -0.021489 0.029000 0.032412 0.046093 0.054861 0.079398 0.086019 0.091000 0.094065 0.108870 0.115877 0.126225 0.130936 0.134510 0.140588 0.150251 0.153080 0.159687 0.166501 0.167469 0.170575 0.177434 0.179746 0.193512 0.199728 0.205940 0.208632 0.213503 0.227709 0.228830 0.234324 0.240107 0.255823 0.259069 0.275965 0.284037 0.292517 0.295498 0.298629 0.302552 0.324761 0.328010 0.333088 0.339386 0.340039 0.352415 0.357286 0.360530 0.378950 0.384178 0.395718 0.403930 0.411737 0.420379 0.424609 0.428640 0.436596 0.440701 0.460103 0.468245 0.475705 0.487041 0.492779 0.511376 0.525858 0.535426 0.555772 0.560189 0.592736 0.621548 0.627742 0.648340 0.692361 0.738979 0.750174 0.752632 0.770401 0.828442 0.841865 0.863488 0.868151 0.879576 0.893723 0.908390 0.929495 0.953988 0.971824 0.987734 1.006680 1.033374 1.050424 1.054047 1.061459 1.065108 1.081604 1.094511 1.101449 1.109017 1.123969 1.130880 1.139199 1.145924 1.161568 1.184762 1.213738 1.232925 1.286141 1.313097 1.335873 1.382626 1.663699 1.708836 1.777925 7.949617 22.281022 22.494922 22.513508 22.547299 22.562477 22.605639 22.623640 22.630618 22.656937 22.694061 22.705171 22.791566 41.529919 41.531736 41.559508 29.117134 29.115684 29.116944 15.955676 15.954828 15.955749 15.955502 15.958672 15.952084 15.953590 15.953697 15.957696 15.957034 15.955765 15.956804 2.434780 2.504163 2.697092 1.477689 0.970006 1.504656 1.526066 1.549790 1.618834 1.461988 1.383677 1.739182 1.522764 1.582912 1.553914 1.807861 1.340749 1.320709 1.586814 1.189691 1.462173 1.264380 1.312445 1.143662 1.470676 1.233753 1.319584 1.290949 1.300292 1.064257 1.251476 1.311431 1.418492 1.525243 1.745176 1.499299 1.586708 1.538290 1.136153 0.799290 2.145483 1.687002 2.426403 1.569087 1.922297 1.478649 1.606397 1.826854 1.232025 0.676974 0.405243 0.865839 1.351965 1.478391 1.467640 1.184694 1.293326 1.267425 1.153803 1.229307 1.268046 1.137407 1.466080 1.652049 1.099811 1.110776 1.265656 1.670764 1.287381 1.349256 1.373952 1.458684 1.323436 1.600448 1.582850 1.366123 1.355194 1.116058 1.390490 1.333854 1.523457 1.576101 1.507880 1.594398 1.769284 2.242412 2.063680 1.265862 1.544417 1.456034 1.914976 1.550845 2.089109 1.688666 1.958569 1.760148 2.058040 1.990807 1.976444 2.128187 2.133465 1.954955 1.843875 2.026809 2.059589 1.383424 2.405225 1.695459 1.992897 2.003078 1.611165 2.115192 1.800677 2.737157 2.026754 3.122392 2.340423 2.464166 2.174134 2.389470 2.523223 2.443482 2.657204 2.216536 2.566320 2.652164 2.803521 2.530508 2.712962 2.621818 2.959257 2.713201 3.006035 2.754361 2.920907 2.984533 2.797689 2.839686 2.651527 2.717195 2.791213 2.689564 2.813038 2.678281 2.735555 2.628732 2.743014 2.796134 2.794936 2.741822 2.785291 3.032047 2.880061 2.744256 2.788871 2.843358 2.819225 5.257239 5.317143 5.231532 3.516718 57.408413 57.404748 57.395353 57.408046 57.406318 57.401828 57.395527 57.395470 57.382484 57.391378 57.393445 57.382609 105.842602 105.845611 105.842498 6.921837980426D+02 PT2994.100S 2018-04-10T22:04:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.027911 -0.267086 -0.396995 -0.280427 -0.174615 0.220305 0.197047 -0.001537 0.219911 -0.709394 -0.724235 -0.295836 0.349353 -0.540921 -0.808899 -0.523302 0.221298 0.235851 0.237833 0.231073 0.223010 0.219950 0.243989 0.243183 0.256695 0.250795 0.237593 0.404226 0.228178 0.235822 0.239222 0.00000 -9.98762 -9.96910 -9.95424 -9.93791 -9.93758 -9.93349 -9.92836 -9.90227 -9.89332 -9.89016 -0.98671 -0.97100 -0.95345 -0.80824 -0.75980 -0.74375 -0.72092 -0.68491 -0.65156 -0.63221 -0.62578 -0.59421 -0.56663 -0.54959 -0.50468 -0.48154 -0.47054 -0.46094 -0.43507 -0.42038 -0.40819 -0.40632 -0.40263 -0.39368 -0.39130 -0.37980 -0.37254 -0.35637 -0.35207 -0.34797 -0.34228 -0.33280 -0.32635 -0.32314 -0.31152 -0.30933 -0.30496 -0.30139 -0.26515 -0.25988 -0.23692 -0.23377 -0.22615 -0.20545 -0.10997 -0.05503 -0.04847 -0.02149 0.02900 0.03241 0.04609 0.05486 0.07940 0.08602 0.09100 0.09407 0.10887 0.11588 0.12623 0.13094 0.13451 0.14059 0.15025 0.15308 0.15969 0.16650 0.16747 0.17057 0.17743 0.17975 0.19351 0.19973 0.20594 0.20863 0.21350 0.22771 0.22883 0.23432 0.24011 0.25582 0.25907 0.27597 0.28404 0.29252 0.29550 0.29863 0.30255 0.32476 0.32801 0.33309 0.33939 0.34004 0.35242 0.35729 0.36053 0.37895 0.38418 0.39572 0.40393 0.41174 0.42038 0.42461 0.42864 0.43660 0.44070 0.46010 0.46825 0.47570 0.48704 0.49278 0.51138 0.52586 0.53543 0.55577 0.56019 0.59274 0.62155 0.62774 0.64834 0.69236 0.73898 0.75017 0.75263 0.77040 0.82844 0.84187 0.86349 0.86815 0.87958 0.89372 0.90839 0.92950 0.95399 0.97182 0.98773 1.00668 1.03337 1.05042 1.05405 1.06146 1.06511 1.08160 1.09451 1.10145 1.10902 1.12397 1.13088 1.13920 1.14592 1.16157 1.18476 1.21374 1.23293 1.28614 1.31310 1.33587 1.38263 1.66370 1.70884 1.77792 7.94962 22.28102 22.49492 22.51351 22.54730 22.56248 22.60564 22.62364 22.63062 22.65694 22.69406 22.70517 22.79157 41.52992 41.53174 41.55951 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79183 -18.78416 -18.77756 -10.00584 -9.98838 -9.98762 -9.96910 -9.95424 -9.93791 -9.93758 -9.93349 -9.92836 -9.90227 -9.89332 -9.89016 -0.98671 -0.97100 -0.95345 -0.80824 -0.75980 -0.74375 -0.72092 -0.68491 -0.65156 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21380 0.78817 1.30842 0.98731 1.35874 0.47263 0.23027 0.55527 0.02741 0.01818 0.02331 1.13231 0.85943 0.94017 0.91282 0.98303 1.37654 1.07338 0.19794 0.46634 0.33030 1.13230 0.85942 0.94780 0.89906 1.13359 1.08568 1.23532 0.27822 0.31939 0.49802 1.13248 0.85924 0.96180 0.89909 1.28906 1.07122 1.02325 0.45126 0.23094 0.40245 1.17430 0.81408 0.72375 0.59548 0.87603 0.88232 0.87154 0.06326 0.12554 0.06237 1.17423 0.81388 0.74150 0.47065 0.89474 0.90296 0.84577 -0.06075 -0.25761 0.27196 1.17466 0.81367 0.78927 0.37291 0.92766 0.86311 0.65706 -0.00457 0.01322 0.18022 1.17445 0.81375 0.76999 0.38570 0.93696 0.80982 0.77762 0.07391 0.05955 0.18765 1.17434 0.81386 0.75097 0.42267 0.90119 0.90500 0.79197 -0.12898 -0.08339 0.23939 1.17426 0.81432 0.72553 0.70262 0.92799 0.92101 0.85078 0.22958 0.22155 0.12197 1.17424 0.81432 0.72401 0.70643 0.86253 0.92911 0.91606 0.15380 0.19692 0.21819 1.17435 0.81390 0.75079 0.55852 0.91908 0.93667 0.76690 0.07709 0.10788 0.21863 1.17445 0.81382 0.76722 0.35462 0.77820 0.93784 0.80935 0.01483 -0.15173 0.17865 1.17445 0.81388 0.73049 0.77420 0.91687 0.77579 0.85429 0.17521 -0.03454 0.29296 1.17416 0.81432 0.72179 0.73154 0.92353 0.88622 0.93060 0.21261 0.16743 0.22978 1.17439 0.81430 0.74814 0.69503 0.89379 0.97085 0.75769 0.17224 0.18965 0.10082 0.51655 0.25838 0.50870 0.25708 0.51150 0.25310 0.50996 0.26375 0.51024 0.26771 0.51049 0.27745 0.50722 0.25174 0.51319 0.23341 0.50535 0.23828 0.50741 0.24386 0.50595 0.25826 0.43540 0.17830 0.51306 0.25946 0.51159 0.25056 0.51293 0.24539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.016500 -0.272267 -0.388785 -0.320783 -0.188663 0.202653 0.212805 0.010588 0.212967 -0.689622 -0.695600 -0.323810 0.322752 -0.473596 -0.791974 -0.516903 0.225067 0.234220 0.235397 0.226289 0.222054 0.212060 0.241040 0.253394 0.256370 0.248738 0.235791 0.386299 0.227488 0.237844 0.241689 0.00000 -7.71858111e-03 -6.01856410e-01 6.54459149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0196 -1.5298 1.6635 2.2600 -95.2487 -109.7618 -104.8402 -10.6646 -8.2419 -0.6402 8.0349 -6.4782 -1.5566 -10.6646 -8.2419 -0.6402 15.9690 64.6566 37.4417 15.8725 12.2925 39.8253 19.6549 30.0379 12.8116 4.3721 -4120.5725 -1919.0442 -327.8209 -175.4432 -50.6828 -113.5936 -18.1264 82.7845 -19.3103 -1032.5739 -774.9470 -377.5332 -17.6530 23.4304 -37.0822 0 -704.4398231 9.367E-9 6.518E-5 5.9737362,-4.8164179,-1.1573183,-7.9288395,-6.1276608,-0.4759918 C01[X(C12H15Br1O3)] -0.0077186 -0.6018564 0.6544591 @ -0.000031020 0.000020303 0.000019617 -0.000077399 -0.000132341 0.000053406 0.000339081 0.000103308 0.000016522 0.000013524 0.000073147 -0.000017011 0.000064527 -0.000133320 -0.000049068 -0.000115117 -0.000108487 -0.000018676 -0.000004314 0.000054798 0.000060429 -0.000067428 -0.000096932 0.000037038 0.000051187 -0.000095049 0.000051082 -0.000002311 0.000024089 0.000027225 0.000027026 0.000065138 0.000020257 0.000048558 0.000056104 0.000000213 0.000076892 0.000067704 -0.000056415 -0.000016139 0.000062308 -0.000039658 -0.000049929 0.000037580 0.000010340 0.000020115 0.000031059 -0.000084639 -0.000032775 0.000024844 0.000016188 -0.000001558 -0.000002073 0.000006210 -0.000000045 -0.000005284 -0.000009048 0.000001846 -0.000016997 -0.000003205 -0.000012886 -0.000019318 0.000000028 0.000010154 -0.000018548 -0.000001439 -0.000018592 -0.000013796 -0.000003976 0.000005220 -0.000001020 0.000003002 -0.000006824 -0.000006890 -0.000028846 0.000006643 -0.000002237 0.000002864 0.000048810 0.000014074 -0.000014721 -0.000307652 0.000015044 -0.000022822 0.000005439 0.000008785 0.000028428 0.000024765 -0.000012827 0.000009568 0.000000201 0.000006833 -0.000012893 272.0305999999998 AuxInfo=1/0/N:10,11,15,16,12,5,9,6,14,7,8,13,1,4,3,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31BrOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s3s6;s8;s5;s5;s6;s2s9;s1s12s13;s9;s2;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000291679 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.0305999999998 0 1 AuxInfo=1/0/N:10,11,15,16,12,5,9,6,14,7,8,13,1,4,3,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31BrOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s3s6;s8;s5;s5;s6;s2s9;s1s12s13;s9;s2;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5172.inp" -scrdir="/scratch/" chk=000291679-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 000291679 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000085 0.105053 0.025025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.1766548496 191 439 191 59 59 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0305999999998 AuxInfo=1/0/N:10,11,15,16,12,5,9,6,14,7,8,13,1,4,3,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31BrOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s3s6;s8;s5;s5;s6;s2s9;s1s12s13;s9;s2;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140995 0.000000 6.148381 4.823201 0.000000 6.601770 6.432561 2.502095 0.000000 5.677875 6.690167 4.400802 2.434350 0.000000 4.253752 4.254720 2.453905 2.388628 2.625395 0.000000 5.445360 5.726335 2.872165 1.295439 1.529220 1.472502 0.000000 4.775699 3.723791 1.373198 2.808323 3.930508 1.443507 2.513550 0.000000 4.270370 2.432097 2.391866 4.234674 5.127515 2.503430 3.833847 1.426367 0.000000 5.862917 7.055982 5.090975 3.285405 1.560355 3.341529 2.508788 4.586153 5.676263 0.000000 7.107301 8.058321 5.170120 2.800558 1.543590 3.887614 2.538156 5.016487 6.322790 2.559885 0.000000 2.909112 3.734964 3.732375 3.700258 3.051612 1.426931 2.542473 2.465461 2.866563 3.549152 4.488166 0.000000 2.939966 1.404064 3.677774 5.059058 5.320560 2.852022 4.323852 2.440154 1.414865 5.765856 6.669277 2.459311 0.000000 1.958213 2.457620 4.190654 4.835683 4.445682 2.447114 3.810423 2.817755 2.470026 4.834761 5.872025 1.394248 1.430948 0.000000 5.490644 2.900968 2.808165 5.157018 6.458805 3.879120 5.051910 2.540589 1.511148 6.998013 7.541206 4.377438 2.558463 3.868786 0.000000 3.643468 1.480240 5.602905 7.240433 7.483216 5.106002 6.546194 4.576418 3.314547 8.062391 8.749281 4.557394 2.437000 3.302183 3.558331 0.000000 5.018902 6.419844 4.890291 3.271461 1.106805 2.760520 2.158811 4.170854 5.176393 2.174904 2.168885 2.709432 5.112056 4.046988 6.602687 7.082254 0.000000 6.702994 7.547902 5.016897 3.126033 2.200985 3.757344 2.768667 4.777029 5.953128 1.104700 2.815945 4.263870 6.251172 5.510234 7.132588 8.634737 3.095728 0.000000 5.052432 6.306789 5.014303 3.714623 2.226051 3.103004 2.770692 4.302811 5.185492 1.104552 3.532993 3.021928 5.106448 4.142243 6.533342 7.399945 2.537619 1.790080 0.000000 6.331154 7.892564 6.165252 4.239512 2.193900 4.311861 3.471232 5.625118 6.675152 1.104480 2.786576 4.314606 6.640946 5.574628 8.039565 8.853292 2.510447 1.789486 1.790624 0.000000 7.287220 8.110134 5.163634 2.969430 2.201367 4.052578 2.821495 5.067135 6.345537 3.529782 1.104419 4.695414 6.735056 6.014427 7.507010 8.633740 2.514880 3.842056 4.395115 3.794217 0.000000 7.505490 8.805257 6.230837 3.873684 2.183379 4.750679 3.493350 5.983281 7.236180 2.778249 1.104860 5.120308 7.443687 6.500603 8.519010 9.491382 2.514777 3.132772 3.796309 2.547672 1.791332 0.000000 7.836109 8.500229 5.074812 2.573954 2.190389 4.247296 2.781026 5.181553 6.568235 2.837034 1.102792 5.082455 7.098133 6.451337 7.657265 9.277028 3.091557 2.645205 3.855410 3.176266 1.780978 1.795673 0.000000 2.990494 4.608144 4.634987 4.068371 2.697457 2.191008 2.785108 3.463424 3.958956 3.087408 4.132900 1.092545 3.444514 2.152872 5.469861 5.357994 2.081494 4.005670 2.595116 3.625648 4.428728 4.555411 4.874506 0.000000 6.249615 3.790560 2.574978 4.999954 6.568429 4.132833 5.107101 2.735556 2.156067 6.984872 7.586023 4.854317 3.356040 4.547349 1.103242 4.608252 6.886893 6.948026 6.561676 8.067354 7.632394 8.592808 7.545616 5.926398 0.000000 5.412810 2.445451 3.872747 6.156476 7.267574 4.651778 5.935668 3.442125 2.160780 7.705149 8.445352 4.883071 2.667511 4.087419 1.100936 3.071440 7.326983 7.889832 7.119630 8.717012 8.444898 9.380211 8.611540 5.952588 1.801260 0.000000 6.078109 3.529137 2.985521 5.354986 6.803239 4.302452 5.366999 2.959179 2.171037 7.544578 7.735808 4.893012 3.207297 4.458723 1.106684 3.776841 6.920448 7.693010 7.198772 8.576694 7.546815 8.749786 7.859202 5.967971 1.767592 1.797128 0.000000 6.542105 5.642719 1.044159 1.548792 3.738349 2.427313 2.264286 1.946206 3.247729 4.480779 4.311577 3.844755 4.386186 4.611978 3.842816 6.434408 4.387457 4.312733 4.608340 5.528270 4.336626 5.390884 4.106996 4.566416 3.580030 4.896466 3.989180 0.000000 4.498729 2.136822 5.225073 7.036442 7.570657 5.126451 6.501402 4.395260 3.167388 8.301051 8.718461 4.850034 2.742294 3.784618 3.122606 1.106696 7.241891 8.807914 7.749309 9.149250 8.499086 9.538488 9.190220 5.736475 4.213621 2.763740 3.038083 6.098181 0.000000 3.102068 2.138511 6.001186 7.320578 7.253191 5.109497 6.496426 4.864357 3.805823 7.894449 8.495400 4.351253 2.741073 3.134551 4.360066 1.105578 6.703943 8.584697 7.262002 8.586691 8.339875 9.152551 9.137021 4.983449 5.421429 4.045289 4.520236 6.716044 1.812771 0.000000 4.219333 2.064185 6.513933 8.251282 8.494500 6.106968 7.564858 5.530993 4.192713 8.981302 9.798296 5.514943 3.324218 4.190595 4.204901 1.099855 8.092586 9.540515 8.250833 9.761343 9.714479 10.525687 10.314939 6.282896 5.188705 3.471722 4.459509 7.391024 1.809197 1.805725 0.000000 C12H15BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0305999999998 AuxInfo=1/0/N:10,11,15,16,12,5,9,6,14,7,8,13,1,4,3,2/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31BrOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s3s6;s8;s5;s5;s6;s2s9;s1s12s13;s9;s2;s5;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5352011 0.2630644 0.1846115 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= 7875 NPrTT= 39426 LenC2= 7232 LenP2D= 23898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.66D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -704.134645535547 -704.151459417983 -0.016813882436 -704.335996316776 -0.184536898793 -704.363111687180 -0.027115370404 -704.435979596338 -0.072867909159 -704.439024102608 -0.003044506270 -704.439654028566 -0.000629925958 -704.439806401797 -0.000152373231 -704.439823019727 -0.000016617930 -704.439823742926 -0.000000723199 -704.439823791214 -0.000000048288 -704.439823811490 -0.000000020277 -704.439823812738 -0.000000001247 -704.439823812820 -0.000000000083 -704.439823812837 -0.000000000017 -704.439823812838 -0.000000000001 -704.439823813 16 6.921837796355e+02 -3.786372590942e+03 1.315572332644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783127. IVT= 130663 IEndB= 130663 NGot= 402653184 MDV= 234408906 LenX= 234408906 LenY= 234371984 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171661780. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 8.11D-15 1.04D-09 XBig12= 5.41D+02 1.39D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.11D-15 1.04D-09 XBig12= 1.96D+02 1.91D+00. 93 vectors produced by pass 2 Test12= 8.11D-15 1.04D-09 XBig12= 5.65D-01 8.79D-02. 93 vectors produced by pass 3 Test12= 8.11D-15 1.04D-09 XBig12= 2.84D-04 1.13D-03. 58 vectors produced by pass 4 Test12= 8.11D-15 1.04D-09 XBig12= 3.77D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 8.11D-15 1.04D-09 XBig12= 2.90D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.04D-09 XBig12= 1.16D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.458 2.033 181.542 1.040 -1.256 89.327 420.258 41.146 354.459 10.622 -8.229 140.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.300S 2018-04-10T22:11:58.000+02:00 -18.79182 -18.78416 -18.77756 -10.00585 -9.98838 -9.98763 -9.96910 -9.95423 -9.93791 -9.93758 -9.93351 -9.92836 -9.90226 -9.89333 -9.89016 -0.98671 -0.97100 -0.95345 -0.80824 -0.75980 -0.74375 -0.72093 -0.68491 -0.65156 -0.63221 -0.62578 -0.59421 -0.56663 -0.54959 -0.50468 -0.48154 -0.47055 -0.46094 -0.43507 -0.42038 -0.40819 -0.40632 -0.40263 -0.39368 -0.39130 -0.37980 -0.37254 -0.35638 -0.35207 -0.34797 -0.34228 -0.33280 -0.32635 -0.32314 -0.31152 -0.30933 -0.30496 -0.30139 -0.26515 -0.25987 -0.23692 -0.23377 -0.22615 -0.20545 -0.10997 -0.05503 -0.04847 -0.02149 0.02901 0.03244 0.04622 0.05487 0.07940 0.08603 0.09101 0.09407 0.10888 0.11588 0.12624 0.13094 0.13452 0.14059 0.15025 0.15308 0.15970 0.16651 0.16747 0.17058 0.17742 0.17974 0.19352 0.19973 0.20594 0.20863 0.21351 0.22770 0.22883 0.23432 0.24012 0.25585 0.25907 0.27596 0.28405 0.29252 0.29549 0.29863 0.30256 0.32475 0.32801 0.33308 0.33938 0.34003 0.35241 0.35729 0.36053 0.37897 0.38417 0.39571 0.40390 0.41173 0.42037 0.42460 0.42863 0.43657 0.44067 0.46008 0.46822 0.47568 0.48703 0.49279 0.51134 0.52586 0.53542 0.55576 0.56016 0.59273 0.62154 0.62771 0.64834 0.69237 0.73898 0.75017 0.75263 0.77040 0.82845 0.84186 0.86349 0.86815 0.87957 0.89373 0.90841 0.92951 0.95399 0.97183 0.98773 1.00668 1.03339 1.05041 1.05405 1.06145 1.06511 1.08160 1.09452 1.10145 1.10902 1.12397 1.13086 1.13921 1.14594 1.16155 1.18476 1.21376 1.23292 1.28614 1.31310 1.33588 1.38263 1.66370 1.70883 1.77793 7.94963 22.28102 22.49492 22.51351 22.54730 22.56247 22.60563 22.62364 22.63062 22.65694 22.69406 22.70517 22.79156 41.52992 41.53174 41.55951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.016431 -0.272236 -0.388801 -0.320746 -0.188553 0.202470 0.212727 0.010762 0.212775 -0.689646 -0.695692 -0.323767 0.322519 -0.473209 -0.791949 -0.516844 0.225066 0.234213 0.235395 0.226287 0.222082 0.212073 0.241077 0.253368 0.256379 0.248740 0.235816 0.386285 0.227488 0.237822 0.241668 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 Br O O O C C C C C C C C C C C C 0.016431 -0.272236 -0.002515 -0.320746 0.036513 0.202470 0.212727 0.010762 0.212775 0.006248 -0.020459 -0.070400 0.322519 -0.473209 -0.051014 0.190134 0.00000 -1.77592201e-01 -5.61419615e-01 6.66222866e-01 2.28458373e+02 2.03342511e+00 1.81542077e+02 1.04024957e+00 -1.25579727e+00 8.93268849e+01 -5.6985 -0.0007 -0.0006 -0.0005 7.1204 7.6547 38.0299 43.5423 50.9192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7670 43.4163 50.9139 79.1122 103.2642 107.5282 114.2505 143.9356 144.7956 178.1918 187.8159 194.6193 225.6021 235.2622 261.8643 270.3630 296.1966 321.9237 343.5051 375.9021 393.9053 395.5961 437.3587 494.7171 515.1318 618.2811 626.0899 654.3048 684.2810 727.0123 738.6759 781.3721 838.6506 873.8314 880.5810 907.3555 927.5946 964.0429 967.6185 982.0682 1044.6764 1066.9158 1081.8768 1098.3008 1108.5197 1113.6536 1149.7175 1174.2830 1212.5293 1253.3097 1261.2830 1288.1982 1320.2980 1370.4730 1377.0788 1382.9183 1389.5027 1399.0734 1401.3008 1415.5071 1448.1429 1458.5683 1461.4777 1462.9859 1467.6246 1470.0151 1473.7764 1476.9167 1491.0772 1541.2854 1561.4325 1615.5591 2656.9998 2970.6201 2985.7327 2988.9377 2991.7277 3005.6424 3064.8050 3069.4831 3084.5880 3087.9123 3089.9121 3103.9894 3118.0229 3128.2445 3172.8559 3.9330 2.6021 2.5111 3.4624 1.4753 3.2381 5.6438 2.6174 1.3509 2.0642 1.4198 3.4385 1.2909 4.3183 3.4306 4.0426 2.9457 5.0958 6.5552 4.6788 4.6197 4.5286 4.5890 6.8578 3.4771 4.9509 4.8810 7.5359 5.7950 4.9124 5.5343 4.3816 3.9805 1.5408 4.5498 3.0019 1.1943 1.4575 2.6827 1.0875 1.4988 2.2916 1.7374 2.6222 1.2540 2.7200 1.3679 1.9689 2.2613 6.9510 1.9599 1.6934 2.0982 2.0732 1.5531 2.1520 2.1516 1.4877 1.5807 2.0425 1.4356 1.0607 1.0458 1.0538 1.1728 1.0502 1.1083 1.0468 1.0797 5.7115 3.8495 3.6545 1.0728 1.0311 1.0343 1.0397 1.0368 1.0819 1.1044 1.0935 1.1008 1.1001 1.1007 1.0996 1.1002 1.1016 1.0915 0.0033 0.0029 0.0038 0.0128 0.0093 0.0221 0.0434 0.0319 0.0167 0.0386 0.0295 0.0767 0.0387 0.1408 0.1386 0.1741 0.1523 0.3111 0.4557 0.3895 0.4223 0.4176 0.5172 0.9889 0.5436 1.1151 1.1273 1.9008 1.5987 1.5298 1.7792 1.5762 1.6495 0.6932 2.0786 1.4562 0.6055 0.7981 1.4799 0.6180 0.9637 1.5369 1.1982 1.8637 0.9079 1.9876 1.0653 1.5996 1.9588 6.4330 1.8370 1.6557 2.1550 2.2942 1.7352 2.4248 2.4476 1.7158 1.8288 2.4112 1.7738 1.3295 1.3160 1.3289 1.4884 1.3372 1.4183 1.3453 1.4143 7.9940 5.5296 5.6198 4.4622 5.3609 5.4322 5.4727 5.4675 5.7585 6.1122 6.0700 6.1707 6.1803 6.1917 6.2422 6.3018 6.3515 6.4738 1.6059 2.0501 2.2348 1.2410 1.5124 0.4105 0.9554 0.5462 0.2864 0.6664 0.0895 5.9123 1.4433 0.7532 0.0569 2.9739 4.3644 2.4504 10.2013 3.4965 7.1227 5.8336 2.7724 17.4425 2.8402 8.5118 22.2399 2.2731 1.4227 39.0997 1.5375 6.1760 14.8095 17.1874 17.3991 38.6062 5.7184 3.1723 12.0006 130.5882 3.0523 81.3392 37.2677 88.9822 0.4520 19.6524 14.9257 3.1372 75.0204 86.4792 146.3593 128.2432 59.4737 154.4794 21.1320 72.9604 61.3294 60.9814 17.0997 81.4900 13.9834 21.2285 7.3064 10.7756 5.4717 2.3686 31.4538 17.2942 24.7568 50.6915 26.0544 190.8951 383.5715 61.5211 24.3949 19.6677 34.9066 13.7015 31.9413 11.2792 18.0972 48.4796 17.8782 26.0729 6.2168 21.9806 0.7110 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.06 0.02 -0.04 -0.14 -0.01 0.00 0.12 0.00 0.01 0.15 0.01 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.01 -0.01 -0.11 0.09 -0.12 0.07 -0.06 -0.18 0.01 -0.01 0.05 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.00 -0.02 -0.06 -0.04 0.12 -0.20 0.05 -0.04 -0.06 -0.16 0.13 -0.14 -0.15 0.13 -0.05 -0.10 0.09 -0.23 0.16 -0.14 -0.14 0.07 -0.06 -0.30 0.02 -0.02 -0.18 0.01 0.00 0.08 0.11 0.01 0.06 0.06 -0.04 -0.23 -0.18 -0.04 -0.03 -0.01 0.01 0.17 -0.06 0.18 -0.28 -0.10 0.19 -0.09 -0.02 0.11 -0.27 -0.02 -0.01 0.02 -0.01 -0.05 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.05 -0.01 -0.02 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.20 0.12 -0.08 -0.07 -0.02 0.12 0.00 -0.03 -0.05 -0.01 -0.03 -0.01 0.00 -0.03 -0.03 -0.02 -0.03 0.01 0.05 0.20 0.02 -0.03 -0.07 -0.18 0.25 0.18 0.05 0.26 0.13 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