Gaussian 09 GINC-KIMIK2030 CBGUSER 000185768 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22707.inp" -scrdir="/scratch/" chk=000185768.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 000185768 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 16 16 16 16 12 12 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 1 1 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 5 6 8 12 20 19 21 6 7 22 8 23 10 11 9 12 13 14 24 15 25 17 18 26 16 27 16 28 29 19 30 19 31 32 33 34 35 36 37 1.4682 1.4603 1.2077 1.3614 1.4501 1.3692 1.4502 1.5102 1.4868 1.0996 1.525 1.0973 1.403 1.4018 1.481 1.4108 1.4096 1.3972 1.0885 1.3972 1.0924 1.4097 1.3862 1.0937 1.3993 1.0889 1.3986 1.0892 1.0889 1.3961 1.0888 1.4134 1.0831 1.0959 1.0999 1.0979 1.0986 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 12 19 1 1 6 6 7 1 1 5 5 8 5 5 10 2 2 6 8 8 12 7 7 14 7 7 15 3 3 9 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 4 4 17 3 3 3 32 32 33 4 4 4 35 35 36 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 22 7 22 22 8 23 8 23 23 10 11 11 6 9 9 12 13 13 14 24 24 15 25 25 9 17 17 18 26 26 16 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 120.579 118.2724 116.6051 112.6676 120.2014 119.3404 115.9593 113.9715 113.8219 121.9949 120.4805 114.16 119.1455 120.7004 120.1536 119.2454 124.3826 116.3312 124.9386 116.7689 118.2256 119.6905 120.3265 119.9829 119.8457 119.3561 120.7976 128.2195 110.7473 121.0165 122.1392 118.6874 119.1729 120.1971 119.8617 119.9411 120.0857 119.8538 120.0604 120.0268 119.9681 120.0051 118.6289 120.2156 121.1536 118.2558 120.4307 121.3097 113.1542 125.1146 121.7297 110.148 110.4737 101.4492 112.699 110.8947 110.6237 101.5834 110.3128 110.3146 111.0278 110.9702 112.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 12 21 21 19 19 19 7 7 22 22 1 1 6 6 22 22 1 1 5 5 23 23 5 5 11 11 5 5 10 10 2 2 6 6 8 8 13 13 8 8 12 12 7 7 24 24 7 7 25 25 3 3 9 9 9 9 26 26 10 10 27 27 11 11 28 28 12 12 30 30 13 13 31 31 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 17 17 17 17 18 18 18 18 12 12 20 20 20 19 19 21 21 21 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 9 17 32 33 34 17 18 35 36 37 8 23 8 23 10 11 10 11 10 11 2 9 2 9 2 9 14 24 14 24 15 25 15 25 12 13 12 13 3 17 3 17 18 26 18 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 15 29 15 29 14 29 14 29 4 18 4 18 4 17 4 17 -0.08 178.4296 65.6477 -59.504 -176.8413 179.083 -1.3622 -179.3092 62.8872 -61.571 154.6865 -3.3926 -0.5684 -158.6475 -178.1006 2.1677 -110.4801 69.7882 45.5765 -134.1552 101.2854 -80.9338 168.7832 -13.436 -31.8644 145.9164 -179.9416 0.0468 -0.2084 179.78 179.7427 0.0155 0.0137 -179.7135 -76.6157 100.3475 105.7306 -77.3062 -4.5352 177.0912 178.5422 0.1686 -177.3057 2.4409 -0.131 179.6156 0.228 -179.8854 -179.7605 0.1261 0.1623 -179.8245 179.8854 -0.1014 -179.1066 1.3802 -0.473 -179.9861 0.3916 179.69 -179.3538 -0.0554 -0.0531 179.8633 -179.9396 -0.0232 -0.1431 179.9405 179.8437 -0.0727 -179.678 0.7502 -0.1696 -179.7415 179.7713 -0.71 0.4793 179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10869 LenP2D= 34735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.85D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00561 0.00870 0.01030 0.01315 0.01608 0.01781 0.01934 0.01987 0.02040 0.02051 0.02069 0.02084 0.02089 0.02092 0.02102 0.02107 0.02110 0.02113 0.02115 0.02126 0.02139 0.02235 0.02622 0.02665 0.02903 0.03506 0.03716 0.05541 0.09928 0.10090 0.10615 0.10709 0.12229 0.15030 0.15292 0.15923 0.15959 0.15989 0.15994 0.15999 0.15999 0.16000 0.16001 0.16008 0.16034 0.16053 0.16099 0.16203 0.16620 0.19149 0.20119 0.21973 0.21999 0.22215 0.22577 0.22935 0.23504 0.23800 0.24533 0.24720 0.24967 0.25292 0.25507 0.25716 0.26896 0.29407 0.31097 0.32100 0.33607 0.33750 0.33815 0.33838 0.33936 0.33965 0.34107 0.34306 0.34364 0.34410 0.34535 0.34880 0.34919 0.34941 0.34956 0.34976 0.35375 0.35656 0.38186 0.38601 0.39255 0.41221 0.41614 0.41709 0.42845 0.44321 0.45364 0.45525 0.45795 0.45871 0.46594 0.47696 0.50980 0.51644 0.79423 0.92925 RFO step: Lambda=-6.04851461D-08. 1 2 0.00133528 0.00000086 0.00000049 0.00000008 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 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 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 2.86045 2.88456 2.40082 2.62559 2.78445 2.64001 2.77246 2.85241 2.82552 2.07404 2.87326 2.07601 2.67908 2.68085 2.80648 2.72031 2.69739 2.66943 2.07385 2.66552 2.07102 2.66958 2.65025 2.07079 2.67161 2.07049 2.67535 2.07046 2.07038 2.66205 2.06462 2.69082 2.06513 2.08274 2.09105 2.07969 2.07766 2.09170 2.09150 2.12980 2.05742 2.04908 1.96149 2.11903 2.04475 2.02044 1.94159 1.96615 2.18728 2.06519 1.99626 2.08430 2.11569 2.08319 2.03966 2.14857 2.09496 2.17447 2.04540 2.04751 2.10146 2.08942 2.09230 2.09746 2.08081 2.10436 2.21185 1.97499 2.09548 2.14497 2.06608 2.06925 2.09496 2.09283 2.09536 2.09948 2.09136 2.09233 2.08966 2.09659 2.09688 2.10913 2.07973 2.09398 2.06707 2.09225 2.12365 2.01262 2.17004 2.10035 1.92450 1.94007 1.82383 1.90891 1.93998 1.92565 1.83220 1.94192 1.94147 1.91513 1.91491 1.91654 -0.30421 2.79231 1.49418 -0.62588 -2.70292 -3.12166 0.00000 3.13649 1.06610 -1.07679 2.76093 -0.08513 0.10228 -2.74377 2.69658 -0.44922 -2.35239 0.78500 0.31255 -2.83325 1.63800 -1.50317 2.81279 -0.32838 -0.61413 2.52788 3.11835 -0.02540 -0.01912 3.12032 -3.12412 0.05305 0.01327 -3.09274 -0.62024 2.32556 2.52091 -0.81648 -0.30267 2.88680 3.03493 -0.05879 -2.89846 0.16032 0.06189 3.12067 0.01034 -3.13962 -3.12909 0.00413 0.00133 -3.13348 3.10685 -0.02796 -3.08264 0.03022 0.01721 3.13008 -0.02140 3.09818 -3.08003 0.03955 0.00439 3.13473 -3.12882 0.00153 -0.01022 -3.14056 3.12459 -0.00576 -3.13547 0.02520 0.03509 -3.08743 3.13912 -0.02336 0.01996 3.14066 0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00026 0.00002 -0.00001 0.00006 0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 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0.00034 0.00045 0.00007 -0.00007 0.00004 -0.00010 -0.00004 0.00017 0.00000 0.00020 -0.00087 -0.00082 -0.00099 -0.00094 0.00004 -0.00034 0.00000 -0.00039 0.00013 0.00026 0.00017 0.00030 -0.00008 -0.00003 0.00006 0.00011 0.00001 -0.00001 -0.00019 -0.00021 -0.00011 -0.00007 0.00023 0.00026 0.00022 0.00009 0.00008 -0.00004 0.00009 0.00014 0.00004 0.00008 -0.00006 -0.00010 -0.00003 -0.00008 -0.00021 0.00017 -0.00025 0.00013 0.00003 -0.00039 0.00016 -0.00026 2.86106 2.88455 2.40084 2.62567 2.78454 2.64000 2.77241 2.85229 2.82539 2.07401 2.87327 2.07601 2.67909 2.68085 2.80651 2.72024 2.69735 2.66942 2.07384 2.66547 2.07101 2.66959 2.65023 2.07080 2.67159 2.07048 2.67534 2.07045 2.07037 2.66203 2.06461 2.69080 2.06514 2.08274 2.09101 2.07970 2.07766 2.09170 2.09149 2.12976 2.05725 2.04894 1.96126 2.11915 2.04459 2.02069 1.94148 1.96638 2.18716 2.06533 1.99614 2.08426 2.11575 2.08317 2.03969 2.14853 2.09496 2.17445 2.04539 2.04754 2.10148 2.08938 2.09232 2.09747 2.08087 2.10429 2.21187 1.97495 2.09551 2.14493 2.06608 2.06930 2.09495 2.09285 2.09536 2.09949 2.09134 2.09233 2.08965 2.09659 2.09689 2.10904 2.07976 2.09402 2.06706 2.09227 2.12364 2.01267 2.16993 2.10041 1.92452 1.94003 1.82374 1.90897 1.94000 1.92566 1.83217 1.94195 1.94142 1.91512 1.91495 1.91656 -0.30368 2.79320 1.49392 -0.62620 -2.70319 -3.12183 -0.00057 3.13705 1.06667 -1.07622 2.76111 -0.08453 0.10195 -2.74368 2.69468 -0.45108 -2.35444 0.78298 0.31089 -2.83487 1.63846 -1.50260 2.81350 -0.32756 -0.61379 2.52834 3.11842 -0.02546 -0.01908 3.12022 -3.12416 0.05322 0.01327 -3.09254 -0.62111 2.32474 2.51992 -0.81741 -0.30263 2.88646 3.03492 -0.05917 -2.89833 0.16058 0.06206 3.12097 0.01026 -3.13966 -3.12903 0.00423 0.00134 -3.13349 3.10666 -0.02817 -3.08276 0.03014 0.01744 3.13034 -0.02118 3.09827 -3.07995 0.03951 0.00448 3.13487 -3.12878 0.00161 -0.01027 -3.14066 3.12455 -0.00584 -3.13568 0.02537 0.03484 -3.08730 3.13915 -0.02375 0.02011 3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.006967 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694560e-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 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 5 6 8 12 20 19 21 6 7 22 8 23 10 11 9 12 13 14 24 15 25 17 18 26 16 27 16 28 29 19 30 19 31 32 33 34 35 36 37 1.5137 1.5264 1.2705 1.3894 1.4735 1.397 1.4671 1.5094 1.4952 1.0975 1.5205 1.0986 1.4177 1.4186 1.4851 1.4395 1.4274 1.4126 1.0974 1.4105 1.0959 1.4127 1.4025 1.0958 1.4138 1.0957 1.4157 1.0956 1.0956 1.4087 1.0925 1.4239 1.0928 1.1021 1.1065 1.1005 1.0994 1.1069 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 12 19 1 1 6 6 7 1 1 5 5 8 5 5 10 2 2 6 8 8 12 7 7 14 7 7 15 3 3 9 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 4 4 17 3 3 3 32 32 33 4 4 4 35 35 36 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 22 7 22 22 8 23 8 23 23 10 11 11 6 9 9 12 13 13 14 24 24 15 25 25 9 17 17 18 26 26 16 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 122.0287 117.8813 117.4037 112.3848 121.4117 117.1556 115.7628 111.2447 112.6521 125.3217 118.3265 114.3773 119.4214 121.22 119.3582 116.8636 123.104 120.0324 124.588 117.1927 117.3134 120.405 119.7148 119.8801 120.1757 119.2217 120.5708 126.7295 113.1586 120.0624 122.8978 118.3778 118.5591 120.0322 119.9105 120.0555 120.2913 119.826 119.8815 119.7284 120.1258 120.1426 120.844 119.1595 119.976 118.4341 119.8771 121.6763 115.3148 124.3343 120.3411 110.2655 111.1576 104.498 109.3725 111.1525 110.3315 104.9771 111.2641 111.2382 109.7286 109.7162 109.8094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 12 12 12 21 21 19 19 19 7 7 22 22 1 1 6 6 22 22 1 1 5 5 23 23 5 5 11 11 5 5 10 10 2 2 6 6 8 8 13 13 8 8 12 12 7 7 24 24 7 7 25 25 3 3 9 9 9 9 26 26 10 10 27 27 11 11 28 28 12 12 30 30 13 13 31 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 17 17 17 17 18 18 18 12 12 20 20 20 19 19 21 21 21 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 9 17 32 33 34 17 18 35 36 37 8 23 8 23 10 11 10 11 10 11 2 9 2 9 2 9 14 24 14 24 15 25 15 25 12 13 12 13 3 17 3 17 18 26 18 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 15 29 15 29 14 29 14 29 4 18 4 18 4 17 4 -17.4302 159.9876 85.61 -35.8601 -154.8658 -178.8578 -0.0002 179.7079 61.0829 -61.6955 158.1895 -4.8776 5.8605 -157.2066 154.5024 -25.7383 -134.782 44.9772 17.9077 -162.333 93.8508 -86.1253 161.161 -18.815 -35.187 144.837 178.6683 -1.4551 -1.0955 178.7811 -178.9992 3.0396 0.7602 -177.2009 -35.5372 133.2449 144.4372 -46.7806 -17.3417 165.4015 173.8885 -3.3682 -166.0693 9.1857 3.5462 178.8012 0.5927 -179.8872 -179.2837 0.2364 0.076 -179.5351 178.0094 -1.6017 -176.6225 1.7312 0.9863 179.3401 -1.2259 177.5127 -176.4727 2.2659 0.2514 179.6071 -179.268 0.0877 -0.5853 -179.9409 179.0256 -0.33 -179.6492 1.4438 2.0103 -176.8966 179.8581 -1.3385 1.1433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282664 0.000000 3.847051 3.566936 0.000000 6.912756 6.385006 4.582986 0.000000 1.468181 3.727776 4.246492 6.234729 0.000000 1.460316 2.362928 4.017182 6.500686 1.510182 0.000000 2.514233 4.947078 5.709665 7.289414 1.486818 2.598133 0.000000 2.503510 1.207659 3.105922 5.649080 2.654542 1.524964 3.966051 0.000000 3.268936 2.381597 2.494062 4.170119 2.997978 2.553934 4.370160 1.481038 0.000000 3.799423 5.796276 6.502272 7.175469 2.492179 3.592767 1.403007 4.759045 4.882030 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13264 0.85898 0.97015 0.97052 1.32435 1.00665 1.01484 0.47658 0.27343 0.26142 1.13247 0.85914 0.97708 0.85385 1.33793 1.06935 0.98962 0.40710 0.24120 0.27447 1.13226 0.85940 0.94301 0.88394 1.22387 1.02173 1.21458 0.39128 0.17553 0.39901 1.13228 0.85939 0.94362 0.89007 1.20207 1.02422 1.22761 0.38601 0.17919 0.41050 1.17435 0.81383 0.76028 0.61824 0.96103 0.75694 0.87323 0.11427 0.03223 0.11138 1.17441 0.81386 0.76672 0.58400 0.92993 0.85687 0.79445 0.13424 0.08404 0.02856 1.17433 0.81390 0.75787 0.38018 0.90329 0.92243 0.79248 -0.18570 -0.17133 0.18722 1.17453 0.81359 0.79608 0.35205 0.92934 0.82718 0.74729 0.07407 0.10621 0.15159 1.17416 0.81392 0.74215 0.38590 0.88167 0.90655 0.88748 0.05564 -0.02588 0.01807 1.17435 0.81403 0.75090 0.53890 0.93970 0.91514 0.77805 0.14720 0.10914 0.24053 1.17435 0.81402 0.75121 0.55146 0.91590 0.94529 0.76873 0.01337 0.22121 0.23185 1.17441 0.81380 0.77469 0.31315 0.88615 0.81703 0.84959 0.05219 -0.00522 0.09665 1.17436 0.81396 0.75063 0.54350 0.86611 0.88922 0.86904 0.18406 0.03652 0.19516 1.17439 0.81412 0.75595 0.51267 0.91933 0.93568 0.76599 -0.03683 0.15375 0.23227 1.17439 0.81411 0.75628 0.50970 0.93711 0.91997 0.76307 0.09927 0.01930 0.23163 1.17439 0.81414 0.75613 0.52069 0.93959 0.91393 0.76628 0.12023 0.01182 0.22266 1.17425 0.81402 0.74305 0.57408 0.87944 0.88833 0.89324 0.21828 0.13265 0.21051 1.17424 0.81411 0.74175 0.52537 0.87046 0.92502 0.87365 0.14354 0.16730 0.17850 1.17444 0.81397 0.77970 0.29330 0.80849 0.85566 0.88561 0.06296 -0.06462 0.02270 1.17430 0.81420 0.74779 0.71852 0.90106 0.77108 0.98774 0.15162 0.10665 0.20412 1.17433 0.81428 0.75171 0.68158 0.97648 0.74770 0.92718 0.20571 0.08741 0.17291 0.51114 0.22742 0.51177 0.22351 0.51906 0.23842 0.51288 0.21528 0.51715 0.24567 0.51915 0.24943 0.51865 0.24771 0.51887 0.24653 0.50776 0.20699 0.51922 0.23019 0.51478 0.23300 0.50882 0.21262 0.51536 0.25014 0.51361 0.23910 0.51737 0.26083 0.51674 0.25769 1.7461 -4.2254 -0.6916 4.6239 -115.3135 -109.3042 -127.9743 8.4868 1.1959 9.3433 2.2172 8.2265 -10.4436 8.4868 1.1959 9.3433 93.2129 -18.2634 -41.7636 -28.7439 -33.8327 -19.6822 1.0009 8.3886 -5.6678 -14.6574 -6360.8195 -2220.2001 -652.8543 -56.1214 59.4549 -48.4920 51.2681 -77.4606 -9.8551 -1284.4170 -1334.8358 -546.2876 48.8435 -29.2552 -33.1037 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 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.245804 0.000000 4.651145 3.194832 0.000000 7.317253 6.411876 4.702111 0.000000 1.513687 3.774639 5.107750 6.702875 0.000000 1.526444 2.381514 4.451794 6.682348 1.509432 0.000000 2.571038 5.001438 6.601023 7.821705 1.495200 2.620407 0.000000 2.514719 1.270458 3.135214 5.710127 2.691472 1.520464 4.017679 0.000000 3.371158 2.425001 2.528818 4.250014 3.163781 2.603399 4.554165 1.485123 0.000000 3.829978 6.104544 7.399392 7.798103 2.515570 3.780987 1.417709 5.003123 5.211156 0.000000 2.984812 5.412129 7.436277 9.113764 2.539110 3.166043 1.418646 4.685247 5.542759 2.448374 0.000000 4.361379 3.075955 1.389403 3.685662 4.403320 3.880575 5.851291 2.589409 1.439525 6.478352 6.843924 0.000000 4.000796 3.551373 3.770284 3.740267 3.216849 3.075137 4.335710 2.486068 1.427397 4.627550 5.508472 2.448549 0.000000 4.997365 7.317679 8.796630 9.053940 3.817518 4.975493 2.456111 6.286951 6.582020 1.412604 2.828313 7.876040 5.945255 0.000000 4.379379 6.750235 8.825237 10.207465 3.829521 4.524220 2.452310 6.035812 6.845904 2.822807 1.410533 8.177329 6.652774 2.447050 0.000000 5.221730 7.598656 9.434821 10.184536 4.332657 5.279414 2.837714 6.727930 7.295475 2.448098 2.451203 8.633687 6.841540 1.413757 1.415732 0.000000 5.569561 4.388990 2.338790 2.370473 5.369798 5.055029 6.735994 3.850263 2.470893 7.122965 7.867972 1.412679 2.803495 8.504234 9.135329 9.420388 0.000000 5.296104 4.742139 4.232263 2.494641 4.453562 4.471289 5.471767 3.791500 2.485742 5.494355 6.736579 2.852482 1.402451 6.753482 7.796469 7.807056 2.457337 0.000000 5.966492 5.070375 3.656356 1.397036 5.401099 5.297850 6.587783 4.318421 2.856352 6.714046 7.832552 2.453710 2.428196 8.024916 8.980055 9.068377 1.408699 1.423921 0.000000 3.939089 2.869939 1.473468 6.060724 4.802708 4.074056 6.257171 3.015317 3.054979 7.257706 6.874088 2.504602 4.448608 8.607089 8.283282 9.061941 3.705385 5.232727 4.918433 0.000000 8.064778 7.384314 6.049168 1.467120 7.210799 7.351696 8.122674 6.575185 5.163284 7.856560 9.461299 4.905603 4.289464 8.981178 10.412868 10.201210 3.717151 2.888776 2.453797 7.348410 0.000000 2.182013 4.124594 4.753361 5.862902 1.097535 2.234992 2.206069 2.903656 2.829189 2.701986 3.473470 3.924780 2.697235 4.106657 4.646834 4.903754 4.693919 3.737653 4.630301 4.677355 6.350198 0.000000 2.197404 2.631396 5.278540 7.540898 2.249202 1.098579 2.828501 2.213039 3.484399 4.056419 2.929398 4.765757 3.873341 5.035842 4.181436 5.088882 5.952125 5.266269 6.162793 4.818672 8.151680 3.168465 0.000000 4.147961 6.196629 7.076522 6.950146 2.718847 4.028421 2.180982 4.994519 4.882244 1.097436 3.443032 6.051762 4.109462 2.178172 3.920179 3.441656 6.508318 4.759620 5.967173 7.125878 6.924014 2.457927 4.516958 0.000000 2.626358 4.925222 7.137441 9.367759 2.748254 2.938883 2.175235 4.412735 5.489787 3.437766 1.095935 6.723232 5.721763 3.923752 2.182459 3.447259 7.881118 7.044245 8.028084 6.405159 9.861971 3.797374 2.542364 4.343226 0.000000 3.821328 3.767786 4.682631 4.637619 2.751884 2.737833 3.591607 2.657178 2.173734 3.805397 4.742629 3.440475 1.095816 5.045313 5.784425 5.913761 3.898546 2.153390 3.417966 5.148478 4.942555 2.447325 3.360867 3.385917 5.071195 0.000000 5.956135 8.200692 9.497677 9.264803 4.691339 5.895925 3.447174 7.115705 7.245442 2.177029 3.923950 8.496959 6.448536 1.095657 3.441247 2.179625 8.979756 7.070732 8.358702 9.420214 9.029017 4.796093 6.014309 2.505681 5.019286 5.559789 0.000000 5.020406 7.288925 9.547905 11.196973 4.710936 5.213582 3.443844 6.721943 7.670873 3.918380 2.174242 8.991599 7.580635 3.439715 1.095639 2.179517 10.023715 8.775332 9.938894 8.892577 11.441656 5.605689 4.713641 5.015702 2.513014 6.721135 4.346651 0.000000 6.288560 8.642068 10.529543 11.156981 5.428237 6.347619 3.933310 7.798801 8.371423 3.441445 3.443432 9.716786 7.870195 2.180330 2.182288 1.095597 10.478899 8.788990 10.077358 10.149528 11.095100 5.980209 6.092317 4.347020 4.352970 6.914818 2.512386 2.511753 0.000000 6.402250 5.119166 2.512555 2.571773 6.337099 6.004183 7.734195 4.740796 3.456584 8.136948 8.848897 2.166418 3.895516 9.526235 10.138917 10.445848 1.092549 3.446456 2.171647 3.947627 4.035563 5.645476 6.903668 7.504698 8.813955 4.990843 9.992024 11.014190 11.509460 0.000000 5.974686 5.626590 5.324769 2.794774 4.919396 5.104140 5.696660 4.638710 3.466034 5.463635 6.994763 3.945140 2.165190 6.592362 7.907126 7.735017 3.456167 1.092819 2.203649 6.305057 2.594964 4.202688 5.811956 4.639100 7.443442 2.471033 6.756123 8.919702 8.644539 4.361818 0.000000 3.982716 2.230079 2.123867 6.641594 4.936813 3.913814 6.327247 2.821914 3.280913 7.442247 6.776878 2.998148 4.705186 8.740327 8.179076 9.066988 4.290104 5.627693 5.443092 1.102140 7.892902 5.030158 4.439112 7.431868 6.193087 5.279150 9.616356 8.698495 10.139006 4.607981 6.678565 0.000000 3.011924 2.935019 2.138338 6.186771 3.932186 3.436145 5.357813 2.723784 2.862243 6.359441 5.989046 2.700506 4.158740 7.693320 7.386540 8.143072 3.945726 5.068442 4.972347 1.106534 7.363783 3.808340 4.279101 6.263999 5.565394 4.732260 8.513595 8.019040 9.226691 4.364345 6.084010 1.802277 0.000000 4.772826 3.901437 2.047970 6.605042 5.730986 5.098855 7.164428 4.111195 4.076618 8.157647 7.749075 3.312786 5.431543 9.501171 9.149449 9.946482 4.292036 6.091208 5.600510 1.100525 7.961561 5.558431 5.834646 8.009692 7.241694 6.182350 10.306925 9.727964 11.027875 4.276494 7.171237 1.816934 1.811574 0.000000 9.077814 8.329336 6.745049 2.048157 8.265634 8.405932 9.190695 7.573466 6.138323 8.898592 10.539291 5.719633 5.352972 10.006196 11.488555 11.250910 4.418101 3.959873 3.325349 8.101802 1.099448 7.377604 9.220075 7.939257 10.936890 6.037831 10.008420 12.523546 12.131642 4.496094 3.688883 8.685813 8.183857 8.620252 0.000000 7.785626 7.561498 6.328130 2.134364 6.822304 7.185401 7.617797 6.609521 5.220512 7.208147 8.999796 5.134600 4.215966 8.280226 9.877736 9.561259 4.081613 2.872481 2.777920 7.508689 1.106879 5.895434 8.020716 6.211081 9.491267 4.747231 8.248023 10.936706 10.422959 4.517261 2.392522 8.115199 7.361851 8.140170 1.804321 0.000000 8.173862 7.277332 6.366072 2.133963 7.248493 7.278849 8.084209 6.519813 5.215822 7.814068 9.370959 5.145849 4.222726 8.879448 10.275795 10.057529 4.095159 2.880549 2.781776 7.647473 1.106774 6.499399 7.963137 6.938853 9.781947 4.732646 8.926274 11.281049 10.922913 4.547779 2.388703 8.054417 7.689578 8.358052 1.804096 1.811204 0.000000 0.4660193 0.1634474 0.1274048 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10679 LenP2D= 33953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.681619707126 -956.781153621578 -0.099533914453 -956.877276095084 -0.096122473505 -956.217233262347 0.660042832737 -956.908236933466 -0.691003671119 -956.971634921118 -0.063397987652 -956.973469345332 -0.001834424214 -956.973696683307 -0.000227337975 -956.973725025545 -0.000028342238 -956.973729103093 -0.000004077549 -956.973806853606 -0.000077750513 -956.973807220567 -0.000000366961 -956.973807088678 0.000000131889 -956.973807313066 -0.000000224388 -956.973807319714 -0.000000006648 -956.973807320185 -0.000000000471 -956.973807320259 -0.000000000074 -956.973807320267 -0.000000000008 -956.973807320 18 9.535696785915e+02 -5.414719060274e+03 1.913597026876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86979717e-01 -1.66238264e+00 -2.72099223e-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 34 35 36 37 8 8 8 8 6 6 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 1 1 0.004380619 0.024959156 0.028675047 -0.020535498 0.062110762 -0.047612679 -0.003598046 0.011114313 0.009779902 -0.011191640 -0.008270668 0.007243305 0.003062443 -0.012564874 -0.002620774 -0.006527126 -0.008696679 -0.021865560 -0.007758172 0.002919281 0.001122619 0.029073665 -0.050439593 0.035655761 -0.004246692 -0.000820658 0.002662419 -0.003996671 -0.004102848 -0.000250323 -0.000360118 0.010252239 0.001482062 -0.013853462 -0.013542790 0.003913532 0.011461933 0.002984973 -0.004228418 0.000678482 -0.010012623 -0.002548430 0.007694004 0.005735091 0.001378138 0.010415100 -0.004434525 -0.000350408 0.007316030 0.000657433 -0.008434231 -0.006402044 -0.007639763 0.000888461 0.000487383 0.006393652 0.003875668 -0.005438058 0.007613081 0.010015194 -0.009385610 0.001743830 0.010639891 -0.001845230 -0.000059161 -0.005357072 0.002300640 -0.001635684 -0.000549779 -0.004860009 -0.002803788 -0.000751411 -0.001013524 0.001400295 0.000828490 0.001560344 -0.000284209 -0.001649862 0.000655567 -0.004518708 -0.001030088 0.003587149 0.002338126 0.000977066 0.004276712 -0.002003218 -0.000009108 -0.000622675 0.000091751 0.001112013 0.000035371 -0.005528398 -0.004017264 0.001950122 0.005013767 -0.002613506 0.003590536 0.002690875 -0.001081887 0.004416266 0.006358519 -0.000583178 0.000066451 -0.007120797 -0.004242086 0.005769998 -0.007009658 -0.002030199 -0.001144240 -0.002888501 -0.008423304 0.062110762 0.012101135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.996522028262 -956.996539272563 -0.000017244301 -956.996537497346 0.000001775217 -956.996539562912 -0.000002065566 -956.996539585815 -0.000000022903 -956.996539602362 -0.000000016547 -956.996539603548 -0.000000001186 -956.996539603633 -0.000000000085 -956.996539603647 -0.000000000014 -956.996539604 9 9.524048242694e+02 -5.337806646311e+03 1.875903645655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807059 -18.796716 -18.791556 -18.760755 -9.998118 -9.984299 -9.982733 -9.971794 -9.968099 -9.962138 -9.938446 -9.929923 -9.929289 -9.927500 -9.919191 -9.918674 -9.917670 -9.916537 -9.916163 -9.914395 -9.908748 -0.983522 -0.978785 -0.972375 -0.950541 -0.791523 -0.788363 -0.715734 -0.704617 -0.698971 -0.685363 -0.667243 -0.636947 -0.630341 -0.607411 -0.572144 -0.560312 -0.550570 -0.533707 -0.514481 -0.490189 -0.479251 -0.463328 -0.455645 -0.447015 -0.434042 -0.425328 -0.415369 -0.408376 -0.404896 -0.402800 -0.396603 -0.391633 -0.383756 -0.376302 -0.367229 -0.362950 -0.356797 -0.352930 -0.346220 -0.342663 -0.326793 -0.316973 -0.309912 -0.305633 -0.298069 -0.293829 -0.277696 -0.272171 -0.239994 -0.235966 -0.232906 -0.210498 -0.207356 -0.201753 -0.097543 -0.058090 -0.048703 -0.047567 -0.027182 0.029619 0.037039 0.044655 0.048065 0.080150 0.081960 0.089866 0.093027 0.096563 0.102620 0.112219 0.119309 0.123797 0.133502 0.138005 0.147605 0.153470 0.157740 0.158326 0.162567 0.167399 0.172251 0.174131 0.185452 0.188349 0.197306 0.206284 0.210536 0.218093 0.221276 0.230244 0.240334 0.242392 0.246601 0.248696 0.260306 0.271146 0.275441 0.280890 0.285051 0.287198 0.294471 0.309824 0.311987 0.319485 0.322282 0.328004 0.331108 0.337797 0.343430 0.351758 0.354983 0.363299 0.366361 0.369270 0.375846 0.378967 0.387261 0.388863 0.391034 0.395365 0.399078 0.406024 0.414366 0.423595 0.426784 0.430958 0.435815 0.436825 0.452742 0.463879 0.464383 0.476885 0.487127 0.495873 0.509987 0.523694 0.531453 0.561526 0.563354 0.570943 0.582511 0.601651 0.608304 0.618259 0.625518 0.632830 0.646115 0.652991 0.696049 0.702275 0.706544 0.728887 0.757702 0.766973 0.774339 0.795509 0.804579 0.820042 0.836396 0.836938 0.845119 0.863814 0.877678 0.900292 0.904762 0.919187 0.923924 0.940724 0.948102 0.969907 0.984376 1.005547 1.009844 1.023994 1.035199 1.040797 1.041836 1.062199 1.069199 1.078354 1.102114 1.112412 1.130281 1.149348 1.159716 1.178830 1.189174 1.221217 1.244223 1.262149 1.297810 1.316490 1.364559 1.373526 1.460742 1.476873 1.687888 1.704165 1.750959 1.799554 22.254196 22.345242 22.486621 22.500701 22.505602 22.529083 22.541605 22.545625 22.566067 22.598404 22.619580 22.667763 22.674908 22.681207 22.705990 22.765113 22.774292 41.505258 41.537383 41.552027 41.559677 29.116330 29.116291 29.117771 29.116759 15.954988 15.956375 15.956917 15.955341 15.955227 15.958272 15.957913 15.954206 15.954640 15.953148 15.954822 15.954131 15.955925 15.956021 15.955973 15.954589 15.952605 2.541137 2.304679 2.529427 2.650816 1.595056 1.507861 1.706470 1.657094 1.726383 1.609837 1.707971 1.855570 1.684650 1.660201 1.566790 1.439353 1.649923 1.561516 1.477045 1.617127 1.134876 1.443578 1.397086 1.547814 1.464338 1.172083 1.427822 1.358871 1.309099 1.406692 1.409858 1.447388 1.193331 1.402975 1.583891 1.608223 1.724316 1.248285 1.537996 1.235430 1.637143 1.498821 1.421012 1.656651 1.700990 2.123113 1.782995 1.867909 1.926849 1.472468 1.456774 1.815774 1.940874 2.089941 2.142497 1.542868 1.421420 1.466659 1.921820 1.990790 2.081935 1.973713 1.962404 1.240634 1.382385 1.372508 1.338143 1.686957 1.563293 1.447357 1.402120 1.163019 1.208513 1.618996 1.562161 1.646092 1.264849 1.301026 1.423267 1.528450 1.944166 1.718145 1.288001 1.386891 1.401881 1.626236 1.301128 1.346103 1.134346 1.723933 1.420715 1.239172 1.617415 1.545352 1.315832 1.376916 1.580046 1.543390 1.481072 1.998078 1.561316 1.862246 1.571945 1.836415 1.452431 1.570699 1.727185 1.953428 1.534125 1.972311 1.747744 1.674562 1.912721 1.553243 2.027988 1.810929 1.762535 1.913265 1.831658 1.862159 1.807668 1.847477 1.822340 2.064992 2.252048 1.809674 1.871248 2.312686 1.858930 1.741753 1.984176 1.700814 2.262288 2.505462 2.001193 2.008666 1.876634 2.069643 2.157620 2.182476 2.257804 2.651515 2.461555 3.103337 2.297378 2.582213 2.295346 1.903765 2.235140 2.374002 2.736117 2.566917 2.517572 2.645633 2.489015 2.522483 2.534565 2.545442 2.607548 2.510517 2.668311 2.680393 2.865305 2.933332 2.847232 2.816071 2.734865 2.952502 2.825957 2.849377 2.832824 2.944387 2.866206 2.870405 2.905736 2.707681 2.941056 2.709269 2.797968 2.789566 2.724421 2.692415 2.726823 2.994804 2.588730 2.794878 2.927373 2.745548 2.741932 2.807020 2.804600 2.796301 2.816277 2.927784 2.962332 2.900330 5.136703 5.255351 5.357577 5.409578 57.412840 57.406994 57.413157 57.392424 57.408260 57.394335 57.406155 57.404890 57.405803 57.401352 57.391732 57.392814 57.389352 57.394250 57.399752 57.380766 57.383415 105.844336 105.842095 105.843432 105.840774 9.524048242694D+02 PT4411.800S 2017-10-10T10:02:33.000+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 34 35 36 37 O O O O C C 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 H H -0.289562 -0.142214 -0.244610 -0.254947 -0.215782 -0.167071 0.425323 0.028081 0.160342 -0.407950 -0.387401 0.227558 -0.322549 -0.227320 -0.224834 -0.239861 -0.527845 -0.413950 0.367796 -0.577070 -0.539297 0.261438 0.264719 0.242526 0.271847 0.237182 0.231426 0.233635 0.234598 0.285252 0.250599 0.252228 0.278565 0.234502 0.247285 0.221800 0.225565 0.00000 -9.98430 -9.98273 -9.97179 -9.96810 -9.96214 -9.93845 -9.92992 -9.92929 -9.92750 -9.91919 -9.91867 -9.91767 -9.91654 -9.91616 -9.91439 -9.90875 -0.98352 -0.97878 -0.97237 -0.95054 -0.79152 -0.78836 -0.71573 -0.70462 -0.69897 -0.68536 -0.66724 -0.63695 -0.63034 -0.60741 -0.57214 -0.56031 -0.55057 -0.53371 -0.51448 -0.49019 -0.47925 -0.46333 -0.45564 -0.44702 -0.43404 -0.42533 -0.41537 -0.40838 -0.40490 -0.40280 -0.39660 -0.39163 -0.38376 -0.37630 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13278 0.85886 0.98014 0.97833 1.29477 0.99286 1.00317 0.46724 0.28817 0.29226 1.13256 0.85911 0.97591 0.88615 1.33267 1.05311 0.97258 0.43600 0.24293 0.32925 1.13230 0.85941 0.94346 0.89469 1.17396 1.02585 1.23622 0.36565 0.20513 0.41903 1.13233 0.85935 0.94651 0.90100 1.15446 0.99412 1.28001 0.36431 0.16938 0.45475 1.17439 0.81383 0.75558 0.65718 0.94265 0.78144 0.85331 0.12701 0.06464 0.11123 1.17445 0.81387 0.76030 0.62718 0.91578 0.86219 0.78461 0.11000 0.09559 0.04503 1.17437 0.81398 0.75792 0.38815 0.89381 0.92120 0.78500 -0.18427 -0.25671 0.19615 1.17459 0.81373 0.78959 0.36985 0.91718 0.83734 0.72030 0.02936 0.06687 0.16481 1.17425 0.81392 0.74317 0.44404 0.88551 0.90186 0.84977 -0.10259 -0.09960 0.18700 1.17439 0.81405 0.75123 0.55560 0.92434 0.91598 0.77204 0.15848 0.10475 0.25199 1.17437 0.81404 0.75137 0.57004 0.90899 0.94746 0.75910 0.02021 0.19929 0.23065 1.17448 0.81382 0.77290 0.34878 0.92186 0.78943 0.80594 0.01285 -0.01548 0.15883 1.17440 0.81392 0.75274 0.57044 0.92633 0.89639 0.78092 0.17690 0.02631 0.22557 1.17442 0.81415 0.75560 0.52578 0.90511 0.93875 0.76023 -0.02204 0.14290 0.23098 1.17442 0.81413 0.75538 0.52969 0.92535 0.92106 0.75718 0.09675 0.01651 0.24186 1.17443 0.81417 0.75648 0.53166 0.92832 0.91293 0.75869 0.12700 -0.00072 0.23494 1.17426 0.81405 0.74283 0.58347 0.92951 0.88736 0.83679 0.19767 0.11516 0.23185 1.17428 0.81411 0.74141 0.54398 0.88472 0.93043 0.83422 0.05547 0.16934 0.26315 1.17450 0.81398 0.77932 0.31931 0.83426 0.86977 0.81722 -0.02169 -0.09565 0.15017 1.17436 0.81429 0.74967 0.70396 0.85380 0.82544 0.95300 0.13607 0.13316 0.19388 1.17435 0.81432 0.74892 0.68889 0.97862 0.71167 0.94490 0.22391 0.07275 0.17752 0.51470 0.22922 0.51150 0.22523 0.51563 0.25312 0.51285 0.22477 0.51584 0.23533 0.51584 0.25578 0.51558 0.25436 0.51552 0.25253 0.50598 0.21335 0.51487 0.23790 0.50702 0.21764 0.50982 0.25405 0.51394 0.25454 0.51250 0.23700 0.51171 0.26514 0.51156 0.26298 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 34 35 36 37 O O O O C C 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 H H -0.288573 -0.220266 -0.255701 -0.256245 -0.281271 -0.188997 0.510410 0.116380 0.202653 -0.422848 -0.375516 0.216574 -0.343929 -0.225879 -0.232344 -0.237892 -0.512948 -0.411116 0.358811 -0.537624 -0.535847 0.256073 0.263270 0.231250 0.262385 0.248828 0.228383 0.230052 0.231956 0.280672 0.247232 0.275335 0.236123 0.231520 0.250491 0.223147 0.225452 0.00000 5.89571885e-01 -2.15603351e+00 -1.01009152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4985 -5.4801 -0.2567 5.6871 -116.0252 -108.6112 -127.2820 8.2140 -4.2481 6.2781 1.2809 8.6949 -9.9758 8.2140 -4.2481 6.2781 122.6740 -40.4037 -40.0278 -30.7137 -40.6002 -37.9479 -9.9071 14.3854 -0.8510 -28.3330 -7360.1802 -2317.5156 -429.3869 81.2007 -30.8825 119.4501 -15.5506 24.9480 -92.7953 -1434.0116 -1478.5524 -508.8649 2.4946 2.6622 -8.7523 0 -956.9965396 6.693E-9 1.853E-5 0.9523252,6.4644723,-7.4167975,6.1068866,-3.158376,4.6676006 C01 [X(C17H16O4)] 0.5895719 -2.1560335 -0.1010092 @ 0.000000636 0.000050584 0.000016570 -0.000009459 0.000022763 -0.000016397 -0.000001280 -0.000020739 0.000027894 0.000027934 -0.000000450 0.000005378 0.000013892 -0.000053207 -0.000079480 -0.000017561 -0.000020952 0.000079172 -0.000002479 0.000002974 0.000014273 0.000003835 0.000015489 -0.000014644 -0.000000120 -0.000072534 -0.000006959 0.000013941 0.000003916 0.000000089 0.000004397 -0.000020403 -0.000029618 0.000030497 -0.000005903 0.000021206 -0.000016305 0.000012178 -0.000008670 0.000005987 0.000015519 0.000002273 -0.000021390 0.000007176 0.000009434 -0.000013410 -0.000002478 0.000008902 -0.000025215 -0.000003437 0.000002904 0.000011120 0.000017136 0.000014690 -0.000022454 0.000012609 -0.000029515 0.000018417 0.000017031 -0.000019352 0.000017657 0.000002666 -0.000009696 -0.000006936 0.000000576 -0.000006168 0.000006105 -0.000000915 -0.000001555 0.000001213 0.000007101 0.000004451 0.000010467 0.000001231 0.000007817 0.000003790 0.000005300 0.000004605 0.000002063 0.000005219 -0.000000154 -0.000003864 -0.000000297 -0.000001453 -0.000004668 0.000002438 -0.000007051 0.000000454 -0.000000698 -0.000004126 -0.000003992 -0.000006371 0.000006790 0.000004785 -0.000000753 0.000003813 -0.000009601 -0.000002191 -0.000005205 -0.000011336 -0.000005956 -0.000001627 -0.000003975 0.000004535 0.000003706 -0.000005392 0.000001808 0.000001775 0.000002249 0.000009034 0.000005929 268.17949999999985 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000185768 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13208.inp" -scrdir="/scratch/" chk=000185768-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 000185768 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 16 16 16 16 12 12 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 1 1 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000152 0.000039 0.109574 0.028457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.525785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.5016416340 242 568 242 75 75 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 37 37 37 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 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.245805 0.000000 4.651146 3.194831 0.000000 7.317253 6.411876 4.702111 0.000000 1.513686 3.774640 5.107751 6.702875 0.000000 1.526444 2.381514 4.451794 6.682348 1.509432 0.000000 2.571038 5.001438 6.601024 7.821704 1.495199 2.620407 0.000000 2.514718 1.270459 3.135214 5.710127 2.691472 1.520463 4.017678 0.000000 3.371159 2.425000 2.528818 4.250014 3.163781 2.603399 4.554165 1.485122 0.000000 3.829978 6.104544 7.399392 7.798103 2.515570 3.780987 1.417709 5.003122 5.211155 0.000000 2.984811 5.412129 7.436277 9.113763 2.539110 3.166043 1.418646 4.685247 5.542759 2.448374 0.000000 4.361379 3.075955 1.389404 3.685662 4.403320 3.880574 5.851291 2.589409 1.439525 6.478351 6.843923 0.000000 4.000796 3.551373 3.770284 3.740268 3.216849 3.075137 4.335709 2.486068 1.427397 4.627550 5.508472 2.448548 0.000000 4.997364 7.317679 8.796630 9.053940 3.817517 4.975493 2.456110 6.286950 6.582020 1.412603 2.828313 7.876040 5.945254 0.000000 4.379379 6.750235 8.825237 10.207464 3.829521 4.524220 2.452310 6.035811 6.845903 2.822806 1.410533 8.177328 6.652774 2.447050 0.000000 5.221730 7.598656 9.434821 10.184536 4.332656 5.279414 2.837714 6.727930 7.295475 2.448098 2.451204 8.633687 6.841540 1.413758 1.415732 0.000000 5.569562 4.388990 2.338791 2.370473 5.369798 5.055029 6.735995 3.850263 2.470894 7.122965 7.867972 1.412679 2.803495 8.504234 9.135329 9.420389 0.000000 5.296104 4.742139 4.232264 2.494642 4.453562 4.471288 5.471767 3.791500 2.485742 5.494355 6.736579 2.852482 1.402451 6.753481 7.796469 7.807056 2.457337 0.000000 5.966492 5.070375 3.656356 1.397036 5.401099 5.297849 6.587783 4.318421 2.856353 6.714046 7.832552 2.453709 2.428196 8.024916 8.980055 9.068378 1.408698 1.423922 0.000000 3.939090 2.869939 1.473468 6.060723 4.802709 4.074056 6.257172 3.015318 3.054979 7.257706 6.874089 2.504602 4.448608 8.607089 8.283282 9.061941 3.705385 5.232727 4.918433 0.000000 8.064778 7.384314 6.049168 1.467120 7.210800 7.351695 8.122674 6.575185 5.163285 7.856560 9.461299 4.905603 4.289464 8.981178 10.412868 10.201210 3.717151 2.888777 2.453798 7.348410 0.000000 2.182012 4.124594 4.753362 5.862902 1.097534 2.234992 2.206068 2.903655 2.829189 2.701986 3.473469 3.924779 2.697235 4.106656 4.646833 4.903754 4.693920 3.737653 4.630302 4.677356 6.350198 0.000000 2.197405 2.631396 5.278540 7.540898 2.249202 1.098579 2.828502 2.213038 3.484399 4.056419 2.929398 4.765757 3.873340 5.035842 4.181435 5.088882 5.952126 5.266269 6.162793 4.818673 8.151680 3.168465 0.000000 4.147961 6.196630 7.076523 6.950146 2.718847 4.028421 2.180981 4.994518 4.882244 1.097436 3.443032 6.051761 4.109462 2.178172 3.920178 3.441655 6.508318 4.759620 5.967173 7.125878 6.924015 2.457927 4.516958 0.000000 2.626358 4.925222 7.137442 9.367758 2.748253 2.938884 2.175235 4.412734 5.489787 3.437765 1.095934 6.723232 5.721763 3.923752 2.182459 3.447258 7.881119 7.044245 8.028084 6.405160 9.861970 3.797373 2.542364 4.343225 0.000000 3.821328 3.767786 4.682631 4.637619 2.751885 2.737833 3.591607 2.657178 2.173733 3.805397 4.742629 3.440475 1.095816 5.045312 5.784424 5.913761 3.898546 2.153389 3.417966 5.148478 4.942555 2.447326 3.360867 3.385918 5.071195 0.000000 5.956135 8.200692 9.497678 9.264803 4.691339 5.895925 3.447174 7.115704 7.245442 2.177029 3.923950 8.496959 6.448536 1.095657 3.441247 2.179625 8.979756 7.070732 8.358702 9.420214 9.029017 4.796093 6.014309 2.505681 5.019286 5.559789 0.000000 5.020406 7.288926 9.547905 11.196973 4.710936 5.213583 3.443845 6.721943 7.670873 3.918380 2.174242 8.991599 7.580635 3.439715 1.095639 2.179516 10.023716 8.775332 9.938894 8.892578 11.441657 5.605689 4.713641 5.015702 2.513014 6.721135 4.346651 0.000000 6.288560 8.642068 10.529544 11.156980 5.428237 6.347620 3.933310 7.798800 8.371423 3.441444 3.443432 9.716785 7.870195 2.180330 2.182289 1.095597 10.478899 8.788990 10.077358 10.149528 11.095099 5.980208 6.092317 4.347020 4.352970 6.914818 2.512385 2.511753 0.000000 6.402250 5.119166 2.512555 2.571772 6.337099 6.004182 7.734195 4.740796 3.456585 8.136948 8.848897 2.166418 3.895516 9.526234 10.138916 10.445848 1.092549 3.446456 2.171647 3.947627 4.035563 5.645476 6.903668 7.504698 8.813955 4.990843 9.992024 11.014191 11.509460 0.000000 5.974686 5.626589 5.324769 2.794775 4.919396 5.104139 5.696660 4.638709 3.466034 5.463635 6.994763 3.945139 2.165190 6.592362 7.907125 7.735016 3.456167 1.092818 2.203650 6.305057 2.594965 4.202688 5.811955 4.639100 7.443441 2.471032 6.756123 8.919701 8.644538 4.361818 0.000000 3.982716 2.230078 2.123867 6.641593 4.936813 3.913814 6.327247 2.821914 3.280912 7.442247 6.776877 2.998148 4.705185 8.740326 8.179075 9.066988 4.290104 5.627693 5.443091 1.102140 7.892901 5.030157 4.439112 7.431868 6.193087 5.279150 9.616356 8.698495 10.139006 4.607981 6.678565 0.000000 3.011924 2.935020 2.138338 6.186771 3.932186 3.436145 5.357813 2.723784 2.862243 6.359441 5.989046 2.700506 4.158740 7.693319 7.386540 8.143072 3.945726 5.068443 4.972346 1.106534 7.363783 3.808340 4.279101 6.263999 5.565394 4.732261 8.513595 8.019040 9.226691 4.364345 6.084010 1.802276 0.000000 4.772826 3.901437 2.047970 6.605042 5.730986 5.098854 7.164428 4.111194 4.076618 8.157647 7.749074 3.312787 5.431543 9.501170 9.149449 9.946481 4.292036 6.091208 5.600509 1.100525 7.961562 5.558431 5.834645 8.009692 7.241694 6.182350 10.306925 9.727964 11.027874 4.276495 7.171237 1.816933 1.811574 0.000000 9.077814 8.329335 6.745048 2.048156 8.265634 8.405931 9.190694 7.573466 6.138322 8.898591 10.539290 5.719632 5.352971 10.006195 11.488554 11.250909 4.418100 3.959872 3.325349 8.101801 1.099447 7.377604 9.220075 7.939257 10.936889 6.037830 10.008419 12.523546 12.131641 4.496093 3.688883 8.685812 8.183857 8.620252 0.000000 7.785626 7.561498 6.328130 2.134364 6.822304 7.185400 7.617797 6.609520 5.220512 7.208147 8.999796 5.134599 4.215966 8.280225 9.877736 9.561259 4.081613 2.872481 2.777920 7.508689 1.106879 5.895435 8.020716 6.211082 9.491267 4.747231 8.248023 10.936706 10.422958 4.517261 2.392522 8.115199 7.361851 8.140170 1.804320 0.000000 8.173863 7.277332 6.366072 2.133963 7.248493 7.278849 8.084209 6.519813 5.215822 7.814068 9.370959 5.145849 4.222726 8.879448 10.275795 10.057529 4.095159 2.880549 2.781777 7.647473 1.106774 6.499399 7.963138 6.938853 9.781946 4.732646 8.926274 11.281049 10.922913 4.547778 2.388703 8.054417 7.689578 8.358053 1.804096 1.811204 0.000000 C17H16O4 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 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,16,14,15,10,11,18,13,17,7,19,9,12,8,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s4s17s18;s3;s4;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4660193 0.1634474 0.1274048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10679 LenP2D= 33953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.714818469322 -956.802493567667 -0.087675098345 -956.857894611282 -0.055401043615 -956.226285762198 0.631608849084 -956.944988622356 -0.718702860158 -956.987430423426 -0.042441801069 -956.996030166180 -0.008599742755 -956.996416372212 -0.000386206032 -956.996465210487 -0.000048838275 -956.996479433072 -0.000014222584 -956.996538833055 -0.000059399983 -956.996538397587 0.000000435468 -956.996539147748 -0.000000750161 -956.996539231229 -0.000000083481 -956.996539273756 -0.000000042527 -956.996539274787 -0.000000001032 -956.996539274864 -0.000000000076 -956.996539274916 -0.000000000052 -956.996539275 18 9.524048089221e+02 -5.337806678559e+03 1.875903688728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468281. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.93D+02 1.03D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D+02 2.51D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 9.19D-01 7.50D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.48D-04 1.34D-03. 86 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.34D-08 1.80D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.18D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.42D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.527 -10.238 240.350 17.507 -4.663 110.171 445.868 -29.397 511.720 52.101 -26.965 204.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3082.800S 2017-10-10T10:15:36.000+02:00 -18.80705 -18.79671 -18.79156 -18.76076 -9.99812 -9.98429 -9.98274 -9.97179 -9.96810 -9.96213 -9.93844 -9.92993 -9.92929 -9.92751 -9.91919 -9.91867 -9.91767 -9.91654 -9.91616 -9.91439 -9.90875 -0.98352 -0.97878 -0.97237 -0.95054 -0.79152 -0.78837 -0.71573 -0.70462 -0.69897 -0.68536 -0.66724 -0.63695 -0.63034 -0.60741 -0.57214 -0.56031 -0.55057 -0.53371 -0.51448 -0.49019 -0.47926 -0.46333 -0.45564 -0.44701 -0.43404 -0.42533 -0.41537 -0.40838 -0.40489 -0.40280 -0.39660 -0.39163 -0.38376 -0.37630 -0.36723 -0.36295 -0.35680 -0.35293 -0.34622 -0.34266 -0.32679 -0.31697 -0.30991 -0.30563 -0.29807 -0.29383 -0.27770 -0.27217 -0.23999 -0.23597 -0.23291 -0.21050 -0.20736 -0.20175 -0.09755 -0.05809 -0.04870 -0.04757 -0.02718 0.02962 0.03704 0.04466 0.04807 0.08015 0.08196 0.08986 0.09303 0.09656 0.10262 0.11222 0.11931 0.12380 0.13350 0.13801 0.14760 0.15348 0.15774 0.15833 0.16257 0.16740 0.17225 0.17413 0.18546 0.18835 0.19731 0.20629 0.21055 0.21809 0.22126 0.23026 0.24034 0.24239 0.24660 0.24869 0.26031 0.27119 0.27541 0.28089 0.28505 0.28719 0.29444 0.30981 0.31198 0.31948 0.32228 0.32800 0.33112 0.33780 0.34348 0.35177 0.35498 0.36332 0.36636 0.36929 0.37585 0.37898 0.38727 0.38884 0.39098 0.39537 0.39910 0.40604 0.41436 0.42359 0.42678 0.43094 0.43578 0.43682 0.45274 0.46391 0.46438 0.47688 0.48713 0.49589 0.50998 0.52367 0.53147 0.56156 0.56336 0.57094 0.58248 0.60165 0.60829 0.61824 0.62551 0.63282 0.64617 0.65294 0.69604 0.70228 0.70655 0.72889 0.75769 0.76696 0.77434 0.79551 0.80458 0.82004 0.83638 0.83694 0.84511 0.86382 0.87767 0.90029 0.90476 0.91918 0.92392 0.94072 0.94810 0.96990 0.98439 1.00558 1.00984 1.02401 1.03517 1.04078 1.04183 1.06221 1.06918 1.07832 1.10211 1.11241 1.13028 1.14936 1.15972 1.17884 1.18920 1.22124 1.24423 1.26216 1.29783 1.31652 1.36454 1.37353 1.46075 1.47686 1.68788 1.70417 1.75096 1.79954 22.25419 22.34524 22.48662 22.50071 22.50560 22.52909 22.54160 22.54562 22.56607 22.59840 22.61958 22.66776 22.67491 22.68120 22.70599 22.76511 22.77429 41.50526 41.53739 41.55203 41.55968 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 34 35 36 37 O O O O C C 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 H H -0.288570 -0.220255 -0.255752 -0.256245 -0.281313 -0.188893 0.510566 0.116194 0.202733 -0.422861 -0.375558 0.216834 -0.344025 -0.225886 -0.232366 -0.237881 -0.513118 -0.411145 0.358919 -0.537628 -0.535824 0.256083 0.263222 0.231247 0.262367 0.248829 0.228383 0.230051 0.231946 0.280712 0.247198 0.275332 0.236141 0.231510 0.250488 0.223134 0.225430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.288570 -0.220255 -0.255752 -0.256245 -0.025230 0.074329 0.510566 0.116194 0.202733 -0.191614 -0.113191 0.216834 -0.095197 0.002497 -0.002315 -0.005935 -0.232407 -0.163946 0.358919 0.205355 0.163228 0.00000 5.38737356e-01 2.16775224e+00 -1.31281381e-01 2.65526985e+02 -1.02375675e+01 2.40349567e+02 1.75073542e+01 -4.66342493e+00 1.10171006e+02 -5.8176 -4.7769 -0.0005 -0.0004 0.0004 1.4852 20.7555 32.4705 37.6217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6900 32.4427 37.5962 60.4430 75.4004 86.3098 119.4787 122.2409 141.9325 176.5301 206.5047 214.1696 218.9649 229.4486 264.5910 265.6182 301.3193 306.4328 335.9362 356.4843 390.7809 403.0061 456.1520 472.6145 485.4714 526.0322 553.3123 595.4792 604.6627 614.3745 632.8385 654.1997 696.1607 702.4717 712.4791 728.9039 756.7404 773.7209 800.2892 809.4883 839.3759 853.8429 859.9394 876.4465 921.9298 939.6307 975.1591 976.5213 989.2328 997.0788 1007.6873 1025.2562 1030.3970 1060.2725 1086.1331 1099.1098 1110.6986 1114.1575 1129.0773 1145.6319 1163.2781 1173.6319 1180.1339 1185.9929 1188.8838 1232.7382 1243.3396 1266.3425 1276.4977 1282.8085 1324.6578 1376.2963 1382.7423 1395.2797 1415.9332 1433.5891 1445.7887 1449.6632 1458.4772 1467.9426 1471.0663 1472.1578 1484.3557 1487.8327 1535.9396 1565.0934 1593.5843 1616.0518 1622.8781 2965.9698 2980.4982 3056.9905 3089.5905 3101.0284 3106.8345 3117.4687 3125.2576 3129.5263 3130.5527 3134.8037 3140.2502 3151.4471 3166.7072 3173.5835 3185.6309 4.6073 4.3342 5.3336 4.9787 4.8014 3.8923 4.6887 3.8776 4.4403 4.3908 1.8580 3.2284 4.8705 2.5908 4.0642 1.6014 2.1917 4.6118 5.4072 4.2138 6.6189 2.8362 3.6144 5.0163 4.9773 4.5561 4.3645 5.6725 6.5126 6.4475 3.6509 4.7026 5.9631 2.0636 3.8518 5.3894 2.3771 2.0888 2.1749 4.7966 4.8153 1.2755 6.0444 1.6191 1.4312 1.3269 7.5922 1.4267 5.9155 1.3361 3.6143 2.3156 3.1623 1.3863 1.5057 1.2819 1.2570 1.2837 1.7543 1.4597 1.4017 1.0817 2.0475 1.2477 1.7077 1.6287 2.4228 2.9703 1.6361 1.6719 1.3797 3.5535 4.7267 3.3317 3.9233 1.2072 2.1951 1.3646 1.1207 1.0505 1.0749 1.1078 2.4110 2.4603 6.6059 8.5775 6.0925 6.0414 6.7832 1.0328 1.0320 1.1043 1.1012 1.0919 1.0869 1.0876 1.1048 1.0863 1.0994 1.0888 1.0912 1.0961 1.1015 1.0944 1.0922 0.0012 0.0027 0.0044 0.0107 0.0161 0.0171 0.0394 0.0341 0.0527 0.0806 0.0467 0.0872 0.1376 0.0804 0.1676 0.0666 0.1172 0.2551 0.3595 0.3155 0.5955 0.2714 0.4431 0.6602 0.6911 0.7428 0.7873 1.1851 1.4029 1.4339 0.8615 1.1858 1.7027 0.6000 1.1520 1.6871 0.8020 0.7367 0.8207 1.8519 1.9989 0.5479 2.6335 0.7328 0.7167 0.6902 4.2537 0.8016 3.4107 0.7826 2.1624 1.4341 1.9782 0.9182 1.0466 0.9124 0.9137 0.9389 1.3176 1.1287 1.1175 0.8778 1.6801 1.0340 1.4221 1.4583 2.2067 2.8064 1.5708 1.6210 1.4264 3.9658 5.3247 3.8216 4.6344 1.4618 2.7034 1.6896 1.4045 1.3338 1.3705 1.4145 3.1298 3.2089 9.1818 12.3791 9.1158 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