Gaussian 09 GINC-KIMIK2034 CBGUSER 000286149 EM64L-G09RevD.01 28-Mar-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 261.61899999999986 0 1 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2283.inp" -scrdir="/scratch/" chk=000286149.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 000286149 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 18 4 4 6 6 7 8 20 9 21 10 11 12 13 22 23 24 14 25 15 26 16 27 17 28 18 29 18 30 19 31 19 32 33 1.7248 1.2174 1.2158 1.5383 1.5493 1.5161 1.5178 1.1289 1.5227 1.1236 1.404 1.404 1.4048 1.4011 1.1006 1.1002 1.0987 1.3971 1.0901 1.3965 1.0908 1.3965 1.0891 1.3986 1.0897 1.3966 1.0902 1.397 1.0903 1.399 1.0894 1.3973 1.0896 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 3 6 6 6 7 7 8 4 4 4 5 5 9 5 5 10 5 5 12 6 6 6 22 22 23 7 7 14 7 7 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 6 6 7 8 20 8 20 20 5 9 21 9 21 21 10 11 11 12 13 13 22 23 24 23 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 18 30 30 19 31 31 19 32 32 14 15 15 17 33 33 125.8058 116.0662 118.1221 109.7278 113.8769 106.6688 109.6922 109.2087 107.5214 108.9341 107.4014 107.1122 112.9391 110.2266 110.0145 119.435 120.8153 119.7497 117.9787 122.5811 119.4331 110.926 112.2384 112.0398 107.0305 106.8679 107.4391 120.4034 120.2521 119.3443 120.4058 120.0548 119.5336 120.2297 120.1498 119.6205 120.1329 120.8657 118.9958 118.7564 120.6456 120.5979 118.7728 120.6458 120.5809 120.1868 119.8426 119.9704 120.3116 119.6633 120.0246 119.0416 119.0475 121.9109 119.7051 120.1175 120.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 3 3 3 7 7 7 8 8 8 20 20 20 6 6 8 8 20 20 6 6 7 7 20 20 4 4 4 5 5 5 21 21 21 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 19 19 19 19 19 19 19 19 5 9 21 5 9 21 4 9 21 4 9 21 4 9 21 10 11 10 11 10 11 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 19 31 19 31 19 32 19 32 1 15 1 15 1 14 1 14 17 33 17 33 16 33 16 33 -125.5055 111.8571 -6.2927 55.3274 -67.3101 174.5401 -176.25 -57.0078 66.4973 60.3681 179.6103 -56.8846 -58.0709 61.1713 -175.3236 108.1292 -71.9109 -126.0633 53.8966 -8.4624 171.4974 -154.5839 26.3831 82.0148 -97.0182 -36.6341 144.3329 179.3782 59.7014 -61.2845 59.2536 -60.4233 178.5908 -64.3686 175.9546 54.9686 -179.7779 0.3413 0.2618 -179.6189 179.7222 -1.1588 -0.3181 178.8009 -179.2329 0.6708 -0.1685 179.7352 179.3511 -1.5186 0.3317 179.462 0.0114 -179.8625 179.8932 0.0193 0.0992 179.8303 -179.0244 0.7067 -0.0241 -179.8951 -179.9283 0.2006 -0.3041 179.4486 -179.4507 0.3021 179.8293 -0.2369 -0.2968 179.637 -179.8843 0.1818 0.3844 -179.5494 0.0543 -179.7567 179.9252 0.1142 0.1096 179.9205 -179.6422 0.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9615 LenP2D= 31503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00365 0.00442 0.00547 0.00650 0.01441 0.01507 0.02026 0.02051 0.02080 0.02083 0.02088 0.02097 0.02109 0.02111 0.02112 0.02117 0.02118 0.02123 0.02129 0.02131 0.02131 0.02133 0.03630 0.04547 0.04571 0.05602 0.05635 0.05761 0.05920 0.06356 0.06407 0.15521 0.15811 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16015 0.16043 0.16152 0.16725 0.17724 0.18268 0.20094 0.21397 0.21996 0.22008 0.22026 0.23238 0.23598 0.24366 0.24929 0.25000 0.25234 0.26335 0.26626 0.29039 0.29518 0.30427 0.30783 0.31326 0.32290 0.32793 0.33638 0.33725 0.33837 0.34751 0.34785 0.34793 0.34858 0.34865 0.34891 0.34978 0.35046 0.35382 0.41578 0.41654 0.41743 0.42077 0.45173 0.45308 0.45422 0.45663 0.45902 0.46075 0.46146 0.47827 0.73857 0.96875 RFO step: Lambda=-3.20978034D-07. 1 2 3 0.00171018 0.00000225 0.00000000 0.00000199 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.44559 2.43000 2.42858 2.91895 2.94436 2.90467 2.90421 2.09232 2.90958 2.08302 2.67804 2.68125 2.68062 2.67947 2.08243 2.08586 2.08543 2.67093 2.07193 2.66737 2.07036 2.66552 2.07322 2.67183 2.07049 2.65917 2.06684 2.66199 2.06695 2.67323 2.07041 2.66849 2.07047 2.07018 2.18246 2.05158 2.04870 1.90877 1.99087 1.84663 1.94761 1.88383 1.88028 1.90292 1.87109 1.81689 1.98660 1.94937 1.92726 2.10035 2.11439 2.06840 2.06105 2.15386 2.06762 1.91181 1.93122 1.93226 1.89886 1.89073 1.89816 2.11693 2.08961 2.07664 2.11323 2.09496 2.07465 2.11294 2.08249 2.08775 2.10518 2.11043 2.06732 2.06992 2.10983 2.10343 2.07382 2.10866 2.10067 2.09502 2.09227 2.09589 2.10132 2.08696 2.09487 2.08027 2.07887 2.12402 2.08428 2.09954 2.09933 -2.23422 1.89091 -0.15163 0.93794 -1.22012 3.02053 -3.11788 -1.03002 1.16710 0.97069 3.05854 -1.02752 -1.09291 0.99494 -3.09112 1.81721 -1.31481 -2.24670 0.90446 -0.18393 2.96723 -2.67327 0.50803 1.43589 -1.66599 -0.62900 2.55230 -3.06929 1.12051 -0.98531 1.10810 -0.98529 -3.09111 -1.10064 3.08916 0.98334 -3.12859 0.01621 0.00368 -3.13470 3.12287 -0.04737 -0.00933 3.10363 -3.10065 0.04175 0.00324 -3.13755 3.10031 -0.06565 -0.00144 3.11579 0.00455 -3.13564 -3.14023 0.00276 0.00655 3.13864 -3.10673 0.02537 -0.00084 -3.13720 3.13994 0.00358 -0.00276 3.12954 -3.12058 0.01173 3.13996 -0.00750 -0.00303 3.13270 3.13777 0.00204 0.00563 -3.13009 -0.00338 -3.13649 3.13297 -0.00014 0.00517 3.13828 -3.12709 0.00602 0.00013 0.00022 0.00023 -0.00007 0.00008 0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00005 0.00002 0.00002 0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00005 -0.00006 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00005 0.00011 -0.00011 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00013 -0.00005 0.00005 -0.00001 0.00004 0.00011 0.00011 0.00000 0.00005 -0.00011 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -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 0.00120 0.00127 0.00125 0.00056 0.00063 0.00061 0.00144 0.00144 0.00133 0.00160 0.00160 0.00149 0.00146 0.00146 0.00135 0.00012 0.00022 -0.00004 0.00005 0.00011 0.00020 -0.00013 -0.00013 0.00009 0.00010 -0.00002 -0.00002 -0.00035 -0.00032 -0.00034 -0.00042 -0.00038 -0.00041 -0.00030 -0.00027 -0.00029 -0.00001 0.00001 -0.00010 -0.00008 0.00001 0.00000 0.00010 0.00009 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00077 0.00029 0.00032 -0.00085 0.00060 0.00014 -0.00007 -0.00016 0.00020 0.00000 0.00009 0.00003 -0.00001 0.00012 -0.00007 0.00000 0.00009 -0.00002 0.00005 0.00006 0.00003 0.00004 0.00007 0.00000 0.00007 0.00007 0.00004 -0.00001 0.00005 0.00005 0.00003 0.00010 0.00003 0.00005 -0.00024 0.00020 0.00003 0.00008 -0.00026 0.00006 0.00003 0.00009 0.00002 0.00015 -0.00018 0.00029 0.00028 -0.00038 -0.00015 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00019 0.00005 -0.00018 0.00031 0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 0.00247 0.00215 0.00225 0.00255 0.00223 0.00234 -0.00001 0.00005 -0.00024 0.00008 0.00014 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0.00017 -0.00040 -0.00015 0.00003 0.00001 -0.00004 0.00003 -0.00005 0.00002 -0.00021 0.00002 -0.00017 0.00030 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00367 0.00342 0.00351 0.00311 0.00286 0.00295 0.00144 0.00150 0.00110 0.00168 0.00174 0.00134 0.00162 0.00168 0.00128 -0.00072 -0.00061 -0.00114 -0.00103 -0.00089 -0.00078 0.00094 0.00077 0.00123 0.00107 0.00098 0.00082 0.00178 0.00153 0.00163 0.00148 0.00123 0.00132 0.00201 0.00176 0.00185 0.00030 0.00040 0.00020 0.00030 -0.00030 -0.00030 -0.00019 -0.00019 -0.00019 -0.00009 -0.00004 0.00006 0.00023 0.00034 0.00007 0.00017 -0.00007 -0.00003 -0.00017 -0.00013 0.00005 0.00000 0.00005 0.00000 0.00005 0.00006 -0.00005 -0.00004 -0.00010 0.00004 -0.00021 -0.00006 -0.00004 -0.00008 -0.00007 -0.00011 0.00004 0.00009 0.00010 0.00014 -0.00009 0.00003 -0.00009 0.00002 0.00011 0.00000 -0.00003 -0.00015 3.44637 2.43034 2.42894 2.91822 2.94484 2.90480 2.90411 2.09216 2.90975 2.08303 2.67813 2.68129 2.68061 2.67957 2.08238 2.08586 2.08551 2.67092 2.07198 2.66743 2.07039 2.66555 2.07330 2.67184 2.07057 2.65923 2.06688 2.66198 2.06700 2.67329 2.07044 2.66859 2.07050 2.07022 2.18222 2.05175 2.04878 1.90872 1.99056 1.84674 1.94763 1.88396 1.88041 1.90317 1.87090 1.81722 1.98677 1.94897 1.92711 2.10038 2.11440 2.06836 2.06108 2.15381 2.06764 1.91160 1.93125 1.93209 1.89916 1.89080 1.89817 2.11695 2.08959 2.07664 2.11326 2.09491 2.07467 2.11295 2.08247 2.08777 2.10517 2.11039 2.06738 2.06990 2.10985 2.10343 2.07378 2.10869 2.10068 2.09501 2.09224 2.09592 2.10131 2.08695 2.09488 2.08025 2.07885 2.12407 2.08428 2.09954 2.09933 -2.23055 1.89433 -0.14812 0.94105 -1.21726 3.02348 -3.11644 -1.02853 1.16819 0.97237 3.06028 -1.02618 -1.09129 0.99662 -3.08984 1.81650 -1.31542 -2.24784 0.90343 -0.18482 2.96645 -2.67234 0.50880 1.43713 -1.66492 -0.62802 2.55312 -3.06750 1.12204 -0.98369 1.10958 -0.98406 -3.08978 -1.09863 3.09091 0.98519 -3.12828 0.01662 0.00388 -3.13440 3.12257 -0.04766 -0.00951 3.10344 -3.10084 0.04166 0.00320 -3.13749 3.10053 -0.06532 -0.00137 3.11596 0.00448 -3.13567 -3.14039 0.00263 0.00660 3.13864 -3.10667 0.02536 -0.00079 -3.13714 3.13989 0.00354 -0.00286 3.12959 -3.12079 0.01166 3.13993 -0.00758 -0.00310 3.13258 3.13781 0.00213 0.00573 -3.12996 -0.00347 -3.13646 3.13287 -0.00012 0.00528 3.13828 -3.12712 0.00587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000032 0.008840 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.097913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 18 4 4 6 6 7 8 20 9 21 10 11 12 13 22 23 24 14 25 15 26 16 27 17 28 18 29 18 30 19 31 19 32 33 1.8233 1.2859 1.2851 1.5446 1.5581 1.5371 1.5368 1.1072 1.5397 1.1023 1.4172 1.4189 1.4185 1.4179 1.102 1.1038 1.1036 1.4134 1.0964 1.4115 1.0956 1.4105 1.0971 1.4139 1.0957 1.4072 1.0937 1.4087 1.0938 1.4146 1.0956 1.4121 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 3 6 6 6 7 7 8 4 4 4 5 5 9 5 5 10 5 5 12 6 6 6 22 22 23 7 7 14 7 7 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 6 6 7 8 20 8 20 20 5 9 21 9 21 21 10 11 11 12 13 13 22 23 24 23 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 18 30 30 19 31 31 19 32 32 14 15 15 17 33 33 125.0455 117.5466 117.3821 109.3646 114.0682 105.8042 111.5897 107.9356 107.7321 109.0291 107.2053 104.0999 113.8235 111.6909 110.424 120.3414 121.1457 118.5107 118.0892 123.4072 118.4658 109.5387 110.651 110.7105 108.7968 108.331 108.7567 121.2909 119.7259 118.9829 121.079 120.0323 118.8688 121.0627 119.3179 119.6194 120.618 120.919 118.4487 118.5979 120.8841 120.5179 118.8211 120.8174 120.3593 120.0358 119.878 120.0855 120.3968 119.5738 120.0273 119.1908 119.1107 121.6977 119.4202 120.295 120.283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 3 3 3 7 7 7 8 8 8 20 20 20 6 6 8 8 20 20 6 6 7 7 20 20 4 4 4 5 5 5 21 21 21 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 19 19 19 19 19 19 19 5 9 21 5 9 21 4 9 21 4 9 21 4 9 21 10 11 10 11 10 11 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 19 31 19 31 19 32 19 32 1 15 1 15 1 14 1 14 17 33 17 33 16 33 16 -128.0114 108.341 -8.6879 53.7401 -69.9076 173.0636 -178.6413 -59.016 66.8696 55.6164 175.2417 -58.8727 -62.6191 57.0061 -177.1082 104.1185 -75.3331 -128.7264 51.8219 -10.5386 170.0097 -153.1672 29.1078 82.2706 -95.4544 -36.039 146.236 -175.8573 64.2003 -56.4543 63.4896 -56.4528 -177.1074 -63.0621 176.9956 56.341 -179.2549 0.929 0.211 -179.6051 178.9271 -2.7138 -0.5344 177.8247 -177.6543 2.3922 0.1854 -179.7681 177.6344 -3.7617 -0.0825 178.5214 0.2607 -179.6591 -179.9218 0.1584 0.3754 179.8311 -178.0024 1.4533 -0.048 -179.7483 179.9054 0.2051 -0.1581 179.3096 -178.7959 0.6718 179.9065 -0.4298 -0.1733 179.4903 179.7809 0.117 0.3227 -179.3412 -0.1939 -179.7077 179.5058 -0.008 0.2962 179.8101 -179.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.952449 0.000000 8.681783 2.166136 0.000000 8.205032 1.217424 1.215792 0.000000 6.020387 3.441017 2.888399 2.512623 0.000000 6.703436 2.343992 2.368039 1.538299 1.549282 0.000000 4.504376 4.710939 4.292433 3.853917 1.516104 2.506905 0.000000 6.696552 3.613341 3.434863 3.022758 1.517827 2.570555 2.480566 0.000000 6.535497 3.299124 2.940602 2.466970 2.560806 1.522681 2.978263 3.922605 0.000000 3.989106 5.768570 4.928599 4.757020 2.522270 3.489875 1.403980 3.602714 3.455005 0.000000 3.989039 5.182655 5.290209 4.594175 2.539773 3.177537 1.403956 3.001689 3.744505 2.428671 0.000000 7.037353 4.761924 4.178752 4.103725 2.505583 3.818824 3.210721 1.404807 5.030236 3.970613 3.831606 0.000000 7.343857 3.322960 3.950310 3.224583 2.560721 2.968302 3.404326 1.401115 4.466535 4.714140 3.432787 2.423030 0.000000 2.695237 6.994185 6.292171 6.046156 3.812442 4.671361 2.430717 4.757292 4.481029 1.397091 2.807727 5.056580 5.746897 0.000000 2.695698 6.515708 6.580067 5.917304 3.823543 4.440628 2.430195 4.317161 4.708002 2.807461 1.396481 4.947630 4.746154 2.442313 0.000000 7.949983 5.494029 5.179369 5.069704 3.799909 4.965376 4.452901 2.428809 6.294478 5.263379 4.802980 1.396501 2.796453 6.229193 5.843372 0.000000 8.225108 4.308272 4.995930 4.389024 3.836978 4.347088 4.595928 2.426243 5.855557 5.845422 4.494324 2.793596 1.398596 6.802792 5.677008 2.418059 0.000000 1.724842 7.291769 6.984125 6.514900 4.295564 5.034757 2.779537 5.022753 4.997271 2.404095 2.404169 5.449821 5.737524 1.396587 1.397047 6.463780 6.710464 0.000000 8.504435 5.306410 5.532739 5.191249 4.324149 5.181957 5.027676 2.807212 6.645710 6.079036 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 32 H 1S 2S 33 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97430 1.01003 1.08686 0.92453 1.78426 1.80182 1.80296 0.22820 0.22762 0.22693 0.69511 0.90936 0.93032 0.54451 0.95203 0.93826 1.13261 0.85893 0.98231 0.91679 1.20213 1.03419 1.11144 0.32627 0.34049 0.28267 1.13260 0.85891 0.98240 0.91078 1.33183 1.05998 0.95756 0.41664 0.35182 0.18573 1.15956 0.83059 0.90931 0.53543 1.03298 0.96961 0.96196 0.16545 0.27908 -0.00136 1.17424 0.81389 0.71477 0.71609 0.87949 0.85574 0.92175 0.03932 0.06337 0.26611 1.17443 0.81391 0.74062 0.59701 0.73770 0.89660 0.93652 0.02391 0.05921 0.16332 1.17436 0.81388 0.75262 0.38695 0.89631 0.78726 0.91764 -0.15692 0.19855 -0.32670 1.17435 0.81385 0.75253 0.39985 0.81572 0.88791 0.89981 0.06415 -0.10094 -0.22165 1.17417 0.81429 0.72168 0.71856 0.91856 0.88732 0.93322 0.18721 0.16775 0.20915 1.17436 0.81400 0.75296 0.54635 0.92111 0.77522 0.93357 0.08304 0.23610 0.21281 1.17434 0.81396 0.75226 0.54255 0.93200 0.77241 0.92946 0.07915 0.21726 0.14711 1.17435 0.81400 0.75235 0.54337 0.82294 0.90024 0.90955 0.20293 0.07788 0.22320 1.17432 0.81398 0.74963 0.54563 0.82356 0.91979 0.89869 0.17808 0.14313 0.15616 1.17435 0.81404 0.75169 0.51520 0.93778 0.78048 0.91412 0.08437 0.21030 0.02362 1.17435 0.81403 0.75158 0.52158 0.91847 0.78289 0.93097 -0.01154 0.22329 0.11800 1.17439 0.81410 0.75600 0.51642 0.80888 0.91182 0.90033 0.14905 0.13251 0.06527 1.17438 0.81408 0.75450 0.52820 0.81439 0.89658 0.91144 0.19817 0.01385 0.16002 1.17438 0.81398 0.75414 0.61869 0.80185 0.83901 0.95732 -0.05816 0.23844 0.02761 1.17439 0.81413 0.75552 0.52777 0.81896 0.91135 0.89136 0.19948 0.12712 0.02427 0.50290 0.23929 0.50660 0.23936 0.50696 0.24232 0.50831 0.25414 0.51097 0.24656 0.51828 0.23277 0.51776 0.22610 0.51955 0.24267 0.52075 0.23401 0.51392 0.22936 0.51365 0.23036 0.51894 0.25039 0.51897 0.24784 0.51886 0.24598 2.0565 0.8453 0.3367 2.2488 -138.2916 -114.8370 -110.0064 -13.5904 -6.7095 -0.7460 -17.2466 6.2080 11.0386 -13.5904 -6.7095 -0.7460 -110.1282 13.0397 -5.0557 -42.9938 40.6148 -0.4176 -20.6559 12.5835 -7.4705 2.7669 -5839.1920 -1957.3137 -690.5482 -169.1337 -122.8999 -132.9384 -162.5577 -61.2897 -142.2179 -1292.3831 -982.8718 -476.6180 -15.6120 -16.6926 -40.6290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.153296 0.000000 8.889489 2.281021 0.000000 8.363738 1.285903 1.285148 0.000000 6.183397 3.542064 2.910803 2.526449 0.000000 6.848595 2.424177 2.421466 1.544642 1.558087 0.000000 4.646437 4.811090 4.348770 3.883428 1.537088 2.525565 0.000000 6.912604 3.693850 3.382801 3.002486 1.536844 2.596656 2.542234 0.000000 6.716013 3.354284 3.004377 2.482638 2.595425 1.539681 3.036125 3.971152 0.000000 4.106451 5.874193 5.004551 4.798995 2.563535 3.493467 1.417157 3.697092 3.462481 0.000000 4.106653 5.292912 5.370026 4.643038 2.575225 3.240673 1.418854 3.068691 3.868931 2.437422 0.000000 7.285191 4.859263 4.105423 4.097728 2.535160 3.851477 3.286715 1.418526 5.076399 4.100553 3.902517 0.000000 7.556915 3.397081 3.925606 3.218821 2.602295 3.033539 3.475298 1.417913 4.557510 4.810439 3.511360 2.437221 0.000000 2.794167 7.106795 6.389541 6.103088 3.872236 4.696698 2.467119 4.875058 4.518068 1.413395 2.828776 5.213468 5.865358 0.000000 2.794271 6.625494 6.678586 5.975809 3.876923 4.505079 2.464389 4.411958 4.833276 2.824204 1.411514 5.058400 4.845598 2.459174 0.000000 8.207706 5.608284 5.112833 5.083014 3.848166 5.025409 4.539586 2.463050 6.365126 5.403035 4.883025 1.410530 2.822412 6.398297 5.963285 0.000000 8.452319 4.398635 4.968077 4.403030 3.892437 4.428792 4.678870 2.460001 5.959691 5.961737 4.576924 2.814297 1.413874 6.942220 5.785118 2.440826 0.000000 1.823327 7.405648 7.091051 6.578141 4.360082 5.084581 2.823112 5.140638 5.086230 2.425247 2.427709 5.598446 5.856507 1.407172 1.408663 6.624072 6.845698 0.000000 8.753714 5.419344 5.489208 5.215188 4.385587 5.264137 5.120427 2.850541 6.743866 6.216458 5.172180 2.447085 2.452247 7.178892 6.289061 1.414610 1.412105 7.191091 0.000000 6.605272 3.933809 2.595856 2.724216 1.107206 2.143179 2.153304 2.150417 2.764534 2.607817 3.453384 2.646793 3.411207 4.017994 4.614338 4.033862 4.572367 4.814261 4.827032 0.000000 6.811907 2.414712 3.263076 2.104882 2.216353 1.102288 2.848058 2.872622 2.184070 4.016284 3.056902 4.268838 2.826771 5.033333 4.294137 5.275884 4.193680 5.121724 5.250597 3.082704 0.000000 5.746061 4.262725 4.023995 3.450537 2.868436 2.172522 2.708434 4.312739 1.101974 2.942693 3.368922 5.391731 4.928423 3.739167 4.079199 6.703346 6.337419 4.217453 7.111531 3.165552 2.535929 0.000000 7.066388 3.833876 2.777047 2.758571 2.831285 2.188081 3.374979 4.246519 1.103789 3.469991 4.482259 5.120948 5.069426 4.609173 5.413818 6.464804 6.424714 5.445427 7.030322 2.546265 3.101238 1.793472 0.000000 7.499751 3.218668 3.321288 2.693773 3.547666 2.188664 4.050675 4.777163 1.103562 4.523804 4.703033 5.965958 5.133643 5.486629 5.630076 7.184762 6.509916 5.954866 7.423375 3.759259 2.511581 1.788054 1.794313 0.000000 4.962451 5.938731 4.673015 4.742864 2.762829 3.664151 2.179765 3.971868 3.453297 1.096419 3.434331 4.213943 5.233127 2.168319 3.920594 5.574855 6.382379 3.416339 6.532193 2.348478 4.427623 3.145793 3.111614 4.524238 0.000000 4.958782 4.884516 5.358655 4.472387 2.786969 3.241329 2.183908 2.856632 4.173198 3.435081 1.095587 3.849972 2.843954 3.923909 2.164703 4.623036 3.825058 3.416508 4.616070 3.830894 2.762335 3.855162 4.919761 4.863759 4.347311 0.000000 7.090696 5.439067 4.254803 4.482039 2.709342 4.158337 3.287281 2.177135 5.128569 3.720885 4.163445 1.097103 3.431993 4.830195 5.182745 2.173221 3.911390 5.444406 3.438805 2.428080 4.774667 5.393394 4.968228 6.106047 3.622929 4.384892 0.000000 7.615254 2.840894 3.947569 2.947881 2.848694 2.721574 3.650925 2.192590 4.198917 5.044942 3.524203 3.441195 1.095658 6.051377 4.841748 3.917559 2.162272 5.943749 3.432486 3.783876 2.167920 4.568371 4.898614 4.587564 5.533204 2.723288 4.352698 0.000000 2.924886 7.973853 7.059987 6.905556 4.749243 5.556973 3.459733 5.798841 5.185309 2.186532 3.922466 6.008268 6.873650 1.093726 3.447827 7.199341 7.938756 2.177031 8.087059 4.702376 5.988528 4.399447 5.105675 6.130055 2.506162 5.017487 5.472576 7.092020 0.000000 2.921583 7.207512 7.520592 6.708895 4.758012 5.271951 3.457637 5.103324 5.668144 3.917943 2.184173 5.770290 5.288322 3.446545 1.093784 6.506717 6.084272 2.176734 6.651006 5.588354 4.869038 4.906931 6.352325 6.358826 5.014307 2.501015 6.016324 5.199759 4.345684 0.000000 8.696743 6.590093 5.875753 6.006714 4.709609 5.977525 5.308457 3.451708 7.238892 5.982133 5.709522 2.174776 3.917993 6.908398 6.674038 1.095612 3.435958 7.202222 2.180678 4.722927 6.308712 7.561588 7.228176 8.102227 6.061143 5.552303 2.498548 5.013117 7.605739 7.226841 0.000000 9.107829 4.674827 5.647580 4.957323 4.773980 5.067846 5.521038 3.447830 6.595372 6.863584 5.241381 3.909874 2.174531 7.789576 6.392140 3.435975 1.095647 7.565177 2.177827 5.527200 4.642805 6.977596 7.163327 7.012933 7.344182 4.342053 5.006959 2.476611 8.820995 6.542973 4.345034 0.000000 9.596292 6.301391 6.450616 6.203823 5.480939 6.331201 6.176393 3.946025 7.823804 7.251544 6.144677 3.441251 3.445510 8.158620 7.185244 2.182823 2.180437 8.111115 1.095492 5.898988 6.269677 8.196678 8.111842 8.474768 7.572444 5.540836 4.344744 4.333500 9.053721 7.455769 2.516456 2.512813 0.000000 0.5038195 0.1993514 0.1622979 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= 219 219 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9574 LenP2D= 31259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.80D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1243.61584803168 -1243.67080040250 -0.054952370822 -1244.02048211671 -0.349681714210 -1244.03813225193 -0.017650135218 -1244.04836750652 -0.010235254593 -1244.04901103770 -0.000643531177 -1244.04923419451 -0.000223156817 -1244.04926860313 -0.000034408617 -1244.04927725784 -0.000008654713 -1244.04938906961 -0.000111811766 -1244.04938922292 -0.000000153307 -1244.04938921142 0.000000011495 -1244.04938956707 -0.000000355649 -1244.04938957849 -0.000000011424 -1244.04938957975 -0.000000001252 -1244.04938958010 -0.000000000353 -1244.04938958012 -0.000000000020 -1244.04938958 17 1.240068260413e+03 -5.893294375663e+03 1.922244727334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.09089040e-01 3.32583210e-01 1.32462642e-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 32 33 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044885124 0.007717415 0.008127079 -0.060877660 -0.018622204 0.073412359 -0.019296034 0.000555616 -0.093266665 0.068407823 0.016123453 0.025748194 -0.005100754 -0.003109357 -0.013302661 0.012677354 0.004244267 0.008305172 -0.006443077 -0.002939889 -0.007156303 -0.000162496 -0.007286852 -0.005800977 0.007696570 -0.008799280 -0.002682044 -0.000638495 -0.000820510 -0.003590473 -0.003825874 -0.000323960 0.005127640 0.000955714 0.001129403 -0.003068315 -0.000315189 -0.003868127 0.005402476 0.003428913 -0.000768951 -0.006952015 -0.001314317 0.000967708 0.007463476 0.000512013 0.008141133 -0.007271093 -0.004199192 0.000205795 0.009793438 -0.021488466 -0.003819772 -0.004454719 -0.005599881 0.008150915 0.003642732 0.003283215 -0.000562928 0.012345312 -0.004923343 -0.002777396 -0.013065438 0.000590103 0.002129577 0.001699254 -0.002098478 0.002033642 -0.003058099 -0.002951116 -0.002370339 0.002658408 -0.001872918 -0.001075385 -0.003190358 -0.001578112 0.001178985 0.002309037 0.002407787 -0.001132779 -0.004471756 -0.001135397 -0.002398492 0.002283948 0.002543111 0.000065042 -0.001390759 0.001660702 0.000626006 0.002080381 -0.000446620 0.003504012 -0.002625794 -0.002076969 0.000118054 0.003609023 -0.002704039 0.003785199 0.001339540 0.093266665 0.017017987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.07006776585 -1244.07020983201 -0.000142066159 -1244.07019539209 0.000014439923 -1244.07021166875 -0.000016276661 -1244.07033223086 -0.000120562113 -1244.07032841508 0.000003815785 -1244.07033269734 -0.000004282260 -1244.07033275693 -0.000000059592 -1244.07033307279 -0.000000315863 -1244.07033307841 -0.000000005613 -1244.07033307872 -0.000000000317 -1244.07033307880 -0.000000000075 -1244.07033307879 0.000000000012 -1244.07033308 13 1.238931552781e+03 -5.842494726350e+03 1.897606386265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711242 -18.807899 -18.807806 -14.207991 -9.979602 -9.978794 -9.943814 -9.941142 -9.934181 -9.933700 -9.931753 -9.930218 -9.928988 -9.915498 -9.915048 -9.914636 -9.914543 -9.913707 -9.913542 -9.190256 -7.016015 -7.002312 -7.001927 -1.114771 -0.961962 -0.824469 -0.803461 -0.778256 -0.767041 -0.714721 -0.703796 -0.683757 -0.681730 -0.643562 -0.627104 -0.579932 -0.559442 -0.552815 -0.543253 -0.521425 -0.486801 -0.480872 -0.476428 -0.462130 -0.447727 -0.442063 -0.428415 -0.420784 -0.414812 -0.404862 -0.400575 -0.389657 -0.382738 -0.377209 -0.368931 -0.361443 -0.352251 -0.344460 -0.339608 -0.328824 -0.323595 -0.311297 -0.305780 -0.294290 -0.276944 -0.275210 -0.255311 -0.252306 -0.245404 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2.679060 2.743565 2.915819 2.967136 2.932437 2.846222 2.872216 2.964749 3.010548 2.927511 2.989140 3.046926 3.066828 3.005158 3.088456 2.884655 2.921501 2.656561 2.768376 2.637233 2.612899 2.867284 3.006543 2.918171 3.134527 2.848294 2.809344 2.903650 3.086687 3.171493 2.979872 4.825430 5.264991 16.519024 16.514976 16.580370 34.859101 57.409833 57.405100 57.413389 57.408710 57.406504 57.407654 57.407679 57.388673 57.394471 57.398399 57.398619 57.398283 57.388134 57.384033 57.385326 80.070931 105.849245 105.839460 561.917132 1.238931552781D+03 PT2899.600S 2018-03-28T02:35:02.000+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 32 33 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.004938 -0.187816 -0.188264 0.157392 -0.444775 -0.143225 0.556051 0.514421 -0.731902 -0.449528 -0.360503 -0.420822 -0.402966 -0.205951 -0.223630 -0.228767 -0.265596 -0.167258 -0.244357 0.257808 0.254040 0.250724 0.237555 0.242468 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71124 -18.80790 -18.80781 -14.20799 -9.97960 -9.97879 -9.94381 -9.94114 -9.93418 -9.93370 -9.93175 -9.93022 -9.92899 -9.91550 -9.91505 -9.91464 -9.91454 -9.91371 -9.91354 -9.19026 -7.01602 -7.00231 -7.00193 -1.11477 -0.96196 -0.82447 -0.80346 -0.77826 -0.76704 -0.71472 -0.70380 -0.68376 -0.68173 -0.64356 -0.62710 -0.57993 -0.55944 -0.55281 -0.54325 -0.52143 -0.48680 -0.48087 -0.47643 -0.46213 -0.44773 -0.44206 -0.42841 -0.42078 -0.41481 -0.40486 -0.40057 -0.38966 -0.38274 -0.37721 -0.36893 -0.36144 -0.35225 -0.34446 -0.33961 -0.32882 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-0.79519 -1.63470 0.52601 0.08936 -0.38048 -2.00813 1.49442 1.44868 -1.21219 0.54535 1.11792 2.00067 0.96499 -0.06296 -0.88440 -0.55310 -1.76259 0.07933 -0.37332 0.00250 0.00151 0.00379 0.01249 -0.04077 -0.09824 0.03336 -0.03882 -0.02232 -0.03737 -0.09818 0.01202 -0.00551 -0.01458 -0.00517 -0.02361 -0.07364 0.03400 -0.02937 -0.00579 -0.00695 -0.01236 0.00261 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97460 1.01039 1.08821 0.92787 1.78290 1.80199 1.80263 0.22883 0.22788 0.22731 0.67098 0.90803 0.92199 0.58304 0.96996 0.95617 1.13277 0.85882 0.99162 0.93754 1.19568 1.01843 1.07009 0.35459 0.35180 0.29463 1.13276 0.85881 0.99124 0.93603 1.32069 1.04998 0.91565 0.43207 0.36595 0.20573 1.15976 0.83050 0.90742 0.60524 1.00617 0.94409 0.93443 0.16082 0.28924 0.00854 1.17427 0.81390 0.71583 0.72026 0.86788 0.84760 0.93109 0.03987 0.06351 0.24821 1.17446 0.81390 0.74318 0.59280 0.71611 0.89357 0.94965 0.01679 0.06140 0.17325 1.17440 0.81392 0.75176 0.41175 0.88807 0.78350 0.90707 -0.15601 0.19203 -0.30155 1.17439 0.81390 0.75100 0.42857 0.81200 0.87706 0.89304 0.06094 -0.09050 -0.21824 1.17420 0.81429 0.72306 0.71988 0.91697 0.87928 0.92798 0.18277 0.16185 0.19881 1.17439 0.81402 0.75243 0.56140 0.91174 0.77445 0.92677 0.07662 0.24128 0.20838 1.17438 0.81398 0.75214 0.56102 0.92349 0.76990 0.92148 0.08429 0.21922 0.14888 1.17438 0.81402 0.75201 0.55999 0.81717 0.89064 0.90641 0.20457 0.07737 0.21612 1.17436 0.81401 0.74931 0.56313 0.81759 0.91156 0.89223 0.18149 0.14614 0.15407 1.17438 0.81408 0.75259 0.52828 0.93025 0.77752 0.90947 0.08127 0.21140 0.02963 1.17438 0.81406 0.75300 0.53077 0.90894 0.78015 0.92768 -0.02104 0.22681 0.11951 1.17442 0.81413 0.75584 0.52701 0.80347 0.90377 0.89653 0.15449 0.13082 0.06505 1.17441 0.81411 0.75474 0.53583 0.80924 0.88720 0.90809 0.19705 0.01425 0.15438 1.17451 0.81399 0.75067 0.65578 0.75961 0.82854 0.94232 -0.04296 0.23339 0.00160 1.17442 0.81416 0.75557 0.54024 0.81261 0.90400 0.88574 0.20248 0.12696 0.02458 0.51062 0.23106 0.51433 0.22381 0.50627 0.24728 0.50696 0.25976 0.50835 0.25004 0.51518 0.24131 0.51477 0.22926 0.51609 0.25247 0.51777 0.23991 0.51134 0.23108 0.51121 0.23254 0.51577 0.25620 0.51590 0.25427 0.51551 0.25248 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.050619 -0.205962 -0.208901 0.153791 -0.422427 -0.135118 0.535073 0.497840 -0.699091 -0.441498 -0.368779 -0.412698 -0.403894 -0.208872 -0.214265 -0.225529 -0.249296 -0.117443 -0.240773 0.258315 0.261867 0.246443 0.233280 0.241604 0.243516 0.255965 0.231441 0.242323 0.257582 0.256256 0.228027 0.229830 0.232011 0.00000 7.45072697e-01 3.34550270e-01 8.33642479e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8938 0.8503 0.2119 2.0867 -141.5804 -114.9358 -109.8713 -14.7531 -7.2243 0.1522 -19.4513 7.1934 12.2579 -14.7531 -7.2243 0.1522 -129.4483 14.3359 -9.3527 -46.1386 42.7120 -2.8387 -23.0330 12.6462 -10.4708 3.0526 -6238.2657 -1989.5634 -703.2735 -173.8150 -150.4009 -129.3846 -162.9429 -68.2655 -141.5557 -1348.3399 -1031.1037 -481.5012 -10.3927 -15.2088 -37.0419 0 -1244.0703331 6.336E-9 5.628E-5 -14.4615286,5.3481102,9.1134184,-10.9685716,-5.3711,0.1131387 C01 [X(C15H14Cl1N1O2)] 0.7450727 0.3345503 0.0833642 @ 0.000124241 0.000014405 0.000021952 -0.000152899 -0.000029165 0.000167237 -0.000087771 -0.000000160 -0.000213870 0.000321677 -0.000012792 0.000048189 0.000011729 0.000092164 -0.000107656 -0.000163926 -0.000034095 0.000025491 -0.000038658 -0.000000285 0.000007973 0.000033845 -0.000010533 0.000000388 0.000033903 -0.000016186 -0.000032452 0.000065222 -0.000010363 0.000003196 0.000026912 0.000003775 0.000013350 0.000001330 -0.000013879 0.000016161 -0.000014068 0.000010306 0.000009372 -0.000087938 -0.000019739 -0.000015631 -0.000043284 -0.000014627 -0.000026561 0.000005486 0.000004049 -0.000020534 -0.000007757 -0.000018278 -0.000001004 -0.000037135 -0.000000610 0.000015863 0.000004552 0.000024349 -0.000001272 -0.000007490 0.000000566 0.000045242 0.000024784 0.000030965 0.000020931 -0.000015816 0.000012605 0.000030088 -0.000016021 -0.000000340 0.000000737 -0.000022419 -0.000015118 0.000017521 -0.000006207 -0.000003234 -0.000015891 -0.000006362 0.000007139 0.000004194 0.000012027 -0.000004584 -0.000026938 0.000018278 -0.000023513 0.000021207 0.000017861 -0.000007932 -0.000011858 0.000010317 0.000010269 0.000019619 0.000004222 0.000004082 -0.000017953 -0.000000612 0.000006472 0.000007001 -0.000008023 0.000014289 -0.000004093 261.61899999999986 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000286149 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2923.inp" -scrdir="/scratch/" chk=000286149-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286149 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000072 0.095120 0.029999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.8864440236 226 524 226 72 72 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.153296 0.000000 8.889489 2.281021 0.000000 8.363739 1.285903 1.285147 0.000000 6.183397 3.542065 2.910803 2.526449 0.000000 6.848596 2.424177 2.421465 1.544641 1.558087 0.000000 4.646437 4.811091 4.348770 3.883429 1.537088 2.525565 0.000000 6.912604 3.693850 3.382801 3.002486 1.536844 2.596655 2.542234 0.000000 6.716013 3.354284 3.004376 2.482638 2.595425 1.539681 3.036125 3.971152 0.000000 4.106451 5.874194 5.004551 4.798996 2.563535 3.493467 1.417157 3.697092 3.462481 0.000000 4.106653 5.292912 5.370025 4.643039 2.575225 3.240673 1.418854 3.068691 3.868931 2.437422 0.000000 7.285191 4.859264 4.105422 4.097728 2.535160 3.851477 3.286716 1.418526 5.076399 4.100553 3.902518 0.000000 7.556915 3.397081 3.925606 3.218821 2.602295 3.033539 3.475298 1.417913 4.557510 4.810439 3.511360 2.437222 0.000000 2.794167 7.106795 6.389540 6.103088 3.872236 4.696698 2.467118 4.875058 4.518068 1.413395 2.828775 5.213468 5.865358 0.000000 2.794272 6.625494 6.678586 5.975810 3.876923 4.505079 2.464389 4.411958 4.833277 2.824203 1.411513 5.058400 4.845597 2.459174 0.000000 8.207706 5.608284 5.112832 5.083014 3.848166 5.025409 4.539586 2.463050 6.365126 5.403035 4.883026 1.410530 2.822413 6.398298 5.963285 0.000000 8.452320 4.398635 4.968076 4.403029 3.892436 4.428792 4.678870 2.460000 5.959691 5.961737 4.576924 2.814297 1.413874 6.942220 5.785117 2.440826 0.000000 1.823327 7.405649 7.091051 6.578141 4.360082 5.084582 2.823112 5.140638 5.086230 2.425247 2.427709 5.598446 5.856507 1.407173 1.408663 6.624073 6.845698 0.000000 8.753714 5.419344 5.489208 5.215188 4.385587 5.264137 5.120428 2.850541 6.743866 6.216457 5.172180 2.447085 2.452248 7.178892 6.289061 1.414610 1.412105 7.191091 0.000000 6.605272 3.933810 2.595855 2.724216 1.107205 2.143178 2.153304 2.150418 2.764534 2.607817 3.453383 2.646794 3.411207 4.017993 4.614338 4.033863 4.572367 4.814261 4.827033 0.000000 6.811908 2.414712 3.263075 2.104882 2.216353 1.102288 2.848059 2.872622 2.184070 4.016284 3.056903 4.268838 2.826771 5.033333 4.294137 5.275884 4.193679 5.121725 5.250597 3.082704 0.000000 5.746062 4.262725 4.023994 3.450538 2.868436 2.172522 2.708434 4.312739 1.101974 2.942694 3.368922 5.391732 4.928423 3.739167 4.079199 6.703346 6.337418 4.217454 7.111531 3.165551 2.535929 0.000000 7.066389 3.833876 2.777047 2.758571 2.831285 2.188080 3.374980 4.246520 1.103790 3.469992 4.482260 5.120948 5.069426 4.609173 5.413819 6.464804 6.424714 5.445428 7.030323 2.546264 3.101238 1.793473 0.000000 7.499752 3.218667 3.321288 2.693773 3.547666 2.188664 4.050675 4.777162 1.103562 4.523804 4.703032 5.965958 5.133643 5.486629 5.630077 7.184762 6.509916 5.954866 7.423375 3.759258 2.511581 1.788053 1.794313 0.000000 4.962451 5.938731 4.673015 4.742865 2.762829 3.664151 2.179765 3.971868 3.453298 1.096420 3.434331 4.213943 5.233127 2.168319 3.920594 5.574856 6.382378 3.416339 6.532193 2.348478 4.427624 3.145793 3.111614 4.524238 0.000000 4.958783 4.884516 5.358654 4.472386 2.786969 3.241329 2.183908 2.856631 4.173198 3.435080 1.095588 3.849973 2.843954 3.923909 2.164704 4.623037 3.825058 3.416508 4.616070 3.830894 2.762335 3.855162 4.919761 4.863759 4.347311 0.000000 7.090696 5.439067 4.254802 4.482039 2.709341 4.158337 3.287281 2.177135 5.128569 3.720885 4.163446 1.097102 3.431993 4.830195 5.182745 2.173221 3.911390 5.444406 3.438805 2.428080 4.774667 5.393393 4.968227 6.106047 3.622929 4.384892 0.000000 7.615254 2.840894 3.947568 2.947881 2.848694 2.721574 3.650925 2.192590 4.198916 5.044941 3.524203 3.441196 1.095658 6.051376 4.841748 3.917559 2.162272 5.943748 3.432487 3.783875 2.167919 4.568370 4.898613 4.587563 5.533204 2.723288 4.352698 0.000000 2.924886 7.973853 7.059987 6.905556 4.749244 5.556973 3.459733 5.798842 5.185309 2.186532 3.922466 6.008268 6.873650 1.093726 3.447826 7.199342 7.938756 2.177031 8.087059 4.702376 5.988529 4.399447 5.105676 6.130055 2.506162 5.017487 5.472577 7.092020 0.000000 2.921584 7.207512 7.520592 6.708896 4.758013 5.271951 3.457637 5.103323 5.668144 3.917943 2.184173 5.770290 5.288321 3.446545 1.093784 6.506718 6.084272 2.176734 6.651006 5.588353 4.869038 4.906931 6.352325 6.358825 5.014308 2.501015 6.016324 5.199758 4.345684 0.000000 8.696743 6.590093 5.875753 6.006713 4.709608 5.977524 5.308457 3.451708 7.238892 5.982133 5.709523 2.174776 3.917993 6.908398 6.674037 1.095611 3.435958 7.202222 2.180678 4.722928 6.308713 7.561588 7.228176 8.102226 6.061143 5.552303 2.498548 5.013118 7.605740 7.226841 0.000000 9.107830 4.674827 5.647579 4.957323 4.773980 5.067846 5.521038 3.447830 6.595372 6.863584 5.241381 3.909874 2.174531 7.789576 6.392140 3.435976 1.095647 7.565177 2.177827 5.527200 4.642805 6.977596 7.163327 7.012932 7.344182 4.342053 5.006959 2.476612 8.820995 6.542972 4.345035 0.000000 9.596292 6.301391 6.450616 6.203822 5.480939 6.331200 6.176393 3.946025 7.823804 7.251544 6.144677 3.441251 3.445510 8.158620 7.185244 2.182823 2.180437 8.111115 1.095491 5.898989 6.269676 8.196678 8.111842 8.474768 7.572444 5.540836 4.344744 4.333500 9.053721 7.455769 2.516456 2.512813 0.000000 C15H14ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:33ClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5038196 0.1993514 0.1622979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9574 LenP2D= 31259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.80D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1243.63884819335 -1243.62563369138 0.013214501971 -1244.02415814261 -0.398524451238 -1243.92920213616 0.094956006459 -1244.01355282129 -0.084350685131 -1244.06183441955 -0.048281598260 -1244.06916257360 -0.007328154050 -1244.07024435768 -0.001081784086 -1244.07032312091 -0.000078763225 -1244.07032650656 -0.000003385650 -1244.07025904372 0.000067462841 -1244.07025850981 0.000000533911 -1244.07025875180 -0.000000241998 -1244.07025899656 -0.000000244760 -1244.07025958146 -0.000000584901 -1244.07025959336 -0.000000011894 -1244.07025959358 -0.000000000220 -1244.07025959360 -0.000000000024 -1244.07025959362 -0.000000000022 -1244.07025959 19 1.238932069757e+03 -5.842495569841e+03 1.897606796467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858001. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.05D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 4.99D+02 8.76D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.00D+00 1.18D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 7.98D-04 3.55D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.19D-07 3.38D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.58D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.61D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.575 14.640 154.664 -10.392 -8.856 159.570 373.148 24.982 256.725 -40.395 -32.028 408.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2761.800S 2018-03-28T02:46:52.000+02:00 -100.71124 -18.80789 -18.80780 -14.20798 -9.97960 -9.97879 -9.94381 -9.94112 -9.93417 -9.93370 -9.93174 -9.93020 -9.92898 -9.91550 -9.91505 -9.91463 -9.91454 -9.91370 -9.91354 -9.19025 -7.01601 -7.00231 -7.00192 -1.11477 -0.96196 -0.82446 -0.80346 -0.77825 -0.76704 -0.71472 -0.70379 -0.68376 -0.68173 -0.64356 -0.62710 -0.57992 -0.55944 -0.55281 -0.54325 -0.52142 -0.48679 -0.48087 -0.47642 -0.46213 -0.44772 -0.44206 -0.42841 -0.42078 -0.41481 -0.40486 -0.40057 -0.38966 -0.38274 -0.37721 -0.36893 -0.36144 -0.35225 -0.34446 -0.33961 -0.32882 -0.32360 -0.31130 -0.30578 -0.29429 -0.27694 -0.27521 -0.25531 -0.25230 -0.24540 -0.23582 -0.23458 -0.22411 -0.12950 -0.06512 -0.06399 -0.04736 -0.04282 -0.02281 0.04171 0.06635 0.07240 0.07526 0.08321 0.08389 0.09602 0.10472 0.11664 0.12417 0.12741 0.13154 0.13428 0.13730 0.14266 0.14793 0.15306 0.15846 0.16660 0.17887 0.19176 0.19531 0.20278 0.21018 0.21701 0.22933 0.23211 0.24289 0.24863 0.25411 0.25720 0.26781 0.27915 0.28588 0.28955 0.29788 0.30655 0.31310 0.32436 0.32904 0.33323 0.33593 0.34100 0.34870 0.35988 0.36412 0.37046 0.37587 0.38078 0.38433 0.39161 0.40024 0.40613 0.40830 0.41212 0.41791 0.42465 0.44153 0.44758 0.45714 0.46593 0.47554 0.48405 0.49788 0.51150 0.51256 0.52582 0.54616 0.55283 0.56592 0.57324 0.58731 0.60148 0.60666 0.61457 0.62230 0.62914 0.63763 0.64595 0.67510 0.67863 0.68346 0.69683 0.71167 0.72170 0.73527 0.74157 0.75358 0.77693 0.78718 0.80808 0.84807 0.87935 0.88413 0.90615 0.90750 0.92311 0.93411 0.93837 0.95587 0.97137 0.99245 1.01563 1.03540 1.04502 1.05557 1.07520 1.09683 1.10362 1.13097 1.15090 1.15836 1.18637 1.19364 1.23227 1.24396 1.28406 1.29847 1.34995 1.40898 1.44510 1.47536 1.51451 1.62599 1.73393 5.86710 5.89847 5.90243 8.79676 22.26366 22.36737 22.49303 22.54275 22.54756 22.55221 22.55750 22.61490 22.62948 22.65173 22.68055 22.68630 22.70175 22.75778 22.77994 31.27004 41.45538 41.54189 217.69815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.050574 -0.205978 -0.208945 0.153805 -0.422255 -0.135080 0.534981 0.497833 -0.699005 -0.441562 -0.368564 -0.412671 -0.404011 -0.208888 -0.214203 -0.225491 -0.249241 -0.117560 -0.240753 0.258263 0.261807 0.246399 0.233246 0.241590 0.243505 0.255908 0.231451 0.242337 0.257575 0.256232 0.228016 0.229824 0.232009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N C C C C C C C C C C C C C C C -0.050574 -0.205978 -0.208945 0.153805 -0.163992 0.126727 0.534981 0.497833 0.022230 -0.198057 -0.112656 -0.181220 -0.161674 0.048687 0.042028 0.002525 -0.019416 -0.117560 -0.008744 0.00000 -7.58474293e-01 3.14364437e-01 -4.70482608e-03 2.26575334e+02 1.46398898e+01 1.54664055e+02 -1.03916234e+01 -8.85606807e+00 1.59569964e+02 -11.9823 -9.5669 -2.8208 0.0013 0.0015 0.0017 23.8508 29.4876 41.8346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3965 29.2381 41.8251 42.7897 58.8778 67.5594 124.8363 138.6857 179.5046 197.7882 205.6094 233.0162 274.1268 289.7148 317.9512 322.3690 360.9001 401.8064 407.6194 409.2409 489.4196 508.8470 541.6035 606.2215 613.2235 617.7836 631.0995 673.7374 688.3626 704.5667 721.6709 756.1485 793.1081 817.7883 829.4786 832.6155 851.7392 856.0121 917.3724 930.6766 953.2844 965.5645 977.8181 991.8357 997.5114 1000.0094 1028.8027 1038.8202 1071.8434 1074.0037 1096.9574 1106.5628 1126.4801 1175.2186 1185.2334 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