Gaussian 09 GINC-KIMIK2028 CBGUSER 000100109 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,24,13,11,12,9,10,8,23,26,25,22,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:44OO1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s1s8;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s1s2s6;s6;s23;s3s4s23;s5s7s24;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s6;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6748.inp" -scrdir="/scratch/" chk=000100109.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100109 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 16 16 16 16 16 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 13 22 22 25 44 25 26 22 23 39 26 42 43 9 10 13 27 11 14 12 15 12 16 17 28 29 18 30 19 31 20 32 21 33 20 34 21 35 36 37 24 25 38 26 40 41 1.4166 1.3733 1.2266 1.3588 0.9811 1.2241 1.2286 1.3789 1.4447 1.0159 1.376 1.0149 1.0146 1.522 1.5221 1.5235 1.0965 1.4133 1.3854 1.4133 1.3855 1.447 1.3854 1.3854 1.0966 1.0967 1.396 1.0844 1.396 1.0844 1.3979 1.0849 1.398 1.0849 1.4048 1.0867 1.4047 1.0868 1.0869 1.087 1.5272 1.5171 1.0981 1.5174 1.0965 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 25 22 22 23 26 26 42 9 9 9 10 10 13 8 8 11 8 8 12 9 9 12 10 10 11 1 1 1 8 8 28 9 9 18 10 10 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 2 6 6 6 24 24 25 23 23 23 26 26 40 3 3 4 5 5 7 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 22 44 23 39 39 42 43 43 10 13 27 13 27 27 11 14 14 12 15 15 12 16 16 11 17 17 8 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 2 6 6 24 25 38 25 38 38 26 40 41 40 41 41 4 23 23 7 24 24 116.429 111.8622 123.719 117.7554 118.4456 122.5112 120.8851 116.6012 101.5703 112.6881 109.2349 112.6823 108.9867 111.2217 110.3998 128.3391 121.255 110.4013 128.342 121.2508 108.8132 120.594 130.5928 108.8109 120.597 130.5921 108.6381 109.6663 109.3037 110.5139 110.1013 108.6031 118.128 121.3283 120.5437 118.1305 121.34 120.5293 118.3351 121.624 120.0408 118.3312 121.6292 120.0396 120.7844 119.7027 119.5128 120.7845 119.7024 119.513 120.9019 119.6282 119.4698 120.9044 119.6319 119.4637 124.0045 110.2564 125.7391 112.7162 108.1653 106.6106 112.4951 109.2933 107.2545 113.1845 110.2386 109.4489 107.7309 109.2131 106.8142 122.8633 111.9427 125.1702 123.916 122.3804 113.6974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 22 22 22 13 13 44 44 23 23 39 39 22 22 22 39 39 39 42 42 43 43 10 10 13 13 27 27 9 9 13 13 27 27 9 9 9 10 10 10 27 27 27 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 9 9 16 16 9 9 12 12 10 10 11 11 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 14 14 34 34 15 15 35 35 6 6 6 25 25 25 38 38 38 6 6 24 24 38 38 23 23 40 40 41 41 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 13 13 13 22 22 25 25 22 22 22 22 23 23 23 23 23 23 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 28 29 2 6 4 23 1 2 1 2 24 25 38 24 25 38 5 24 5 24 11 14 11 14 11 14 12 15 12 15 12 15 1 28 29 1 28 29 1 28 29 12 16 12 16 18 30 18 30 11 17 11 17 19 31 19 31 10 17 10 17 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 26 40 41 26 40 41 26 40 41 3 4 3 4 3 4 5 7 5 7 5 7 179.9976 -59.12 59.8357 0.008 -179.9986 0.6191 178.929 -179.9954 -0.0022 3.3117 -176.695 149.5913 -85.3863 29.6789 -33.7373 91.2852 -153.6496 -179.862 1.0239 -0.4565 -179.5706 0.6446 179.7383 121.4567 -59.4495 -114.3902 64.7036 -0.6492 -179.761 -121.4655 59.4227 114.5688 -64.543 -54.6886 -175.0473 64.9768 59.5379 -60.8208 179.2033 -177.7398 61.9015 -58.0744 -0.426 179.6215 -179.5945 0.453 -179.4658 0.4609 -0.4594 179.4673 0.4381 -179.647 179.6233 -0.4618 179.4698 -0.4192 0.4436 -179.4455 -0.0075 -179.9111 179.9386 0.0351 -0.1702 179.879 179.8891 -0.0618 0.1841 -179.8567 -179.922 0.0372 0.203 -179.8948 -179.7243 0.1779 -0.1678 179.9097 179.7222 -0.2003 -0.0833 -179.9855 179.8683 -0.0338 0.0889 179.981 -179.8711 0.0211 0.0677 179.97 -179.8348 0.0675 -0.0984 -179.9908 179.8242 -0.0682 -56.7964 -177.5274 65.2691 -179.424 59.8451 -57.3584 61.5562 -59.1747 -176.3782 145.0676 -36.6691 -89.7788 88.4844 30.4256 -151.3111 -30.589 148.5405 91.5535 -89.317 -152.7862 26.3433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15564 LenP2D= 47903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.04D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00135 0.00183 0.00458 0.00491 0.00781 0.01195 0.01316 0.01346 0.01501 0.01745 0.01852 0.01959 0.01971 0.01986 0.02005 0.02060 0.02064 0.02071 0.02093 0.02094 0.02099 0.02102 0.02202 0.02203 0.02211 0.02215 0.02217 0.02221 0.02225 0.03570 0.04032 0.04280 0.04392 0.04537 0.04675 0.05320 0.05419 0.05534 0.05570 0.06416 0.06565 0.07005 0.09121 0.11304 0.12715 0.13682 0.13821 0.15435 0.15776 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16047 0.16129 0.17865 0.18697 0.21128 0.21612 0.21986 0.22000 0.22021 0.22223 0.22605 0.22739 0.23837 0.24352 0.24495 0.24688 0.24894 0.24997 0.25025 0.25309 0.25432 0.27868 0.28667 0.29234 0.29607 0.30315 0.30915 0.31430 0.33875 0.33987 0.34026 0.34053 0.34121 0.34484 0.35167 0.35174 0.35187 0.35230 0.35411 0.35434 0.35466 0.35527 0.37300 0.37564 0.37658 0.40390 0.40472 0.42717 0.42771 0.43730 0.44360 0.45034 0.45195 0.45239 0.45825 0.46145 0.47318 0.47330 0.47771 0.49030 0.49329 0.49621 0.50528 0.51110 0.52013 0.87194 0.92127 0.93733 RFO step: Lambda=-1.09450898D-08. 1 2 0.00115594 0.00000091 0.00000051 0.00000003 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 R40 R41 R42 R43 R44 R45 R46 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.79542 2.65501 2.37318 2.64965 1.88058 2.35542 2.38738 2.61111 2.74995 1.92937 2.61525 1.92405 1.92787 2.89352 2.89312 2.90335 2.10180 2.69585 2.65365 2.69603 2.65372 2.78947 2.66850 2.66853 2.08857 2.09034 2.67980 2.07200 2.68002 2.07191 2.67344 2.07112 2.67369 2.07113 2.67811 2.07054 2.67818 2.07061 2.07097 2.07114 2.92660 2.90710 2.09276 2.90798 2.08867 2.09221 2.00603 1.91153 2.11430 2.04674 2.10073 2.13695 2.06609 2.07978 1.78758 2.01093 1.90952 2.00640 1.91081 1.83792 1.92277 2.25477 2.10558 1.92278 2.25446 2.10588 1.89563 2.10238 2.28518 1.89567 2.10226 2.28525 1.88214 1.90439 1.89921 1.94744 1.94250 1.88744 2.07588 2.11329 2.09400 2.07559 2.11349 2.09409 2.07372 2.11097 2.09849 2.07365 2.11080 2.09873 2.10335 2.09116 2.08868 2.10343 2.09066 2.08909 2.10545 2.09122 2.08651 2.10553 2.09117 2.08649 2.17861 1.89875 2.20577 1.95053 1.94075 1.87638 1.93481 1.87756 1.88031 1.92753 1.89081 1.93316 1.87989 1.95141 1.87858 2.14069 1.92673 2.21577 2.13626 2.13133 2.01506 -2.98413 -0.86596 1.18987 0.01974 -3.13317 0.04092 -3.09858 3.08819 -0.06494 0.16674 -2.98640 2.49563 -1.61520 0.43912 -0.87285 1.29950 -2.92936 3.10861 -0.06756 -0.00381 3.10320 0.02361 -3.13036 2.21473 -0.93923 -2.00240 1.12682 -0.02377 3.12938 -2.21786 0.93529 2.00130 -1.12873 -1.02372 -3.11487 1.05816 1.04935 -1.04180 3.13123 -3.12931 1.06272 -1.04743 -0.01544 3.12583 3.13729 -0.00462 -3.12797 0.01935 0.00013 -3.13573 0.01587 -3.12572 -3.13614 0.00546 3.12733 -0.01911 -0.00165 3.13509 -0.00027 3.14132 -3.14149 0.00010 0.00498 -3.13627 -3.13701 0.00492 -0.00447 3.13587 3.13713 -0.00572 0.00389 -3.13736 3.13982 -0.00144 -0.00302 3.14014 -3.13982 0.00334 -0.00098 3.14012 3.14028 -0.00182 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00008 -0.00007 -0.00001 -0.00001 0.00012 0.00004 0.00003 0.00002 -0.00005 -0.00003 -0.00014 0.00018 -0.00019 -0.00024 -0.00017 0.00011 0.00013 -0.00001 -0.00012 0.00034 0.00036 -0.00017 -0.00016 -0.00063 -0.00069 -0.00065 -0.00009 -0.00015 -0.00010 -0.00013 0.00002 0.00015 0.00030 -0.00011 -0.00008 -0.00029 -0.00025 -0.00036 -0.00032 0.00011 0.00007 0.00026 0.00023 0.00036 0.00033 0.00001 -0.00002 0.00008 -0.00011 -0.00014 -0.00004 -0.00006 -0.00009 0.00001 0.00008 0.00006 0.00005 0.00003 -0.00005 -0.00010 -0.00001 -0.00006 -0.00007 -0.00007 -0.00004 -0.00004 0.00005 0.00011 0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 0.00046 0.00055 0.00055 0.00053 0.00062 0.00062 0.00050 0.00060 0.00060 0.00006 -0.00006 0.00002 -0.00010 0.00001 -0.00011 -0.00206 -0.00221 -0.00220 -0.00234 -0.00208 -0.00223 2.79528 2.65495 2.37322 2.64961 1.88058 2.35542 2.38744 2.61108 2.74992 1.92936 2.61521 1.92404 1.92788 2.89346 2.89307 2.90347 2.10180 2.69586 2.65365 2.69604 2.65372 2.78948 2.66850 2.66852 2.08857 2.09035 2.67979 2.07200 2.68001 2.07191 2.67344 2.07112 2.67369 2.07113 2.67810 2.07054 2.67818 2.07061 2.07097 2.07114 2.92669 2.90711 2.09275 2.90790 2.08864 2.09221 2.00611 1.91151 2.11439 2.04678 2.10071 2.13699 2.06599 2.07984 1.78760 2.01085 1.90967 2.00629 1.91095 1.83782 1.92278 2.25479 2.10556 1.92278 2.25449 2.10586 1.89562 2.10239 2.28518 1.89566 2.10228 2.28525 1.88218 1.90444 1.89928 1.94735 1.94244 1.88745 2.07589 2.11328 2.09400 2.07560 2.11349 2.09408 2.07372 2.11096 2.09850 2.07366 2.11079 2.09874 2.10335 2.09116 2.08867 2.10344 2.09066 2.08909 2.10545 2.09123 2.08651 2.10552 2.09117 2.08649 2.17859 1.89878 2.20575 1.95054 1.94070 1.87641 1.93479 1.87756 1.88034 1.92745 1.89074 1.93315 1.87988 1.95153 1.87862 2.14072 1.92675 2.21572 2.13623 2.13118 2.01525 -2.98431 -0.86621 1.18970 0.01986 -3.13304 0.04091 -3.09870 3.08854 -0.06458 0.16656 -2.98656 2.49500 -1.61589 0.43848 -0.87294 1.29936 -2.92946 3.10848 -0.06754 -0.00366 3.10350 0.02349 -3.13043 2.21445 -0.93948 -2.00276 1.12650 -0.02366 3.12945 -2.21760 0.93552 2.00167 -1.12840 -1.02370 -3.11488 1.05825 1.04925 -1.04194 3.13119 -3.12937 1.06263 -1.04743 -0.01536 3.12589 3.13734 -0.00459 -3.12801 0.01926 0.00012 -3.13579 0.01580 -3.12579 -3.13617 0.00542 3.12738 -0.01901 -0.00164 3.13516 -0.00027 3.14132 -3.14148 0.00011 0.00496 -3.13628 -3.13706 0.00489 -0.00444 3.13588 3.13715 -0.00571 0.00387 -3.13739 3.13984 -0.00142 -0.00299 3.14019 -3.13985 0.00333 -0.00098 3.14013 3.14026 -0.00181 -0.00018 3.14047 -3.14051 0.00014 -0.00347 3.13860 3.13779 -0.00333 0.00394 -3.13671 -3.13923 0.00330 -1.24809 2.98019 0.92355 2.85950 0.80459 -1.25205 0.80775 -1.24715 2.97939 3.05668 -0.08283 -1.04534 2.09834 1.00470 -2.13481 -0.67972 2.49620 1.38185 -1.72542 -2.84080 0.33512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.009677 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.898610e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 13 22 22 25 44 25 26 22 23 39 26 42 43 9 10 13 27 11 14 12 15 12 16 17 28 29 18 30 19 31 20 32 21 33 20 34 21 35 36 37 24 25 38 26 40 41 1.4793 1.405 1.2558 1.4021 0.9952 1.2464 1.2633 1.3817 1.4552 1.021 1.3839 1.0182 1.0202 1.5312 1.531 1.5364 1.1122 1.4266 1.4043 1.4267 1.4043 1.4761 1.4121 1.4121 1.1052 1.1062 1.4181 1.0965 1.4182 1.0964 1.4147 1.096 1.4149 1.096 1.4172 1.0957 1.4172 1.0957 1.0959 1.096 1.5487 1.5384 1.1074 1.5388 1.1053 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 25 22 22 23 26 26 42 9 9 9 10 10 13 8 8 11 8 8 12 9 9 12 10 10 11 1 1 1 8 8 28 9 9 18 10 10 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 2 6 6 6 24 24 25 23 23 23 26 26 40 3 3 4 5 5 7 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 22 44 23 39 39 42 43 43 10 13 27 13 27 27 11 14 14 12 15 15 12 16 16 11 17 17 8 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 2 6 6 24 25 38 25 38 38 26 40 41 40 41 41 4 23 23 7 24 24 114.9368 109.5226 121.1403 117.2697 120.3631 122.4381 118.3782 119.1629 102.4206 115.2178 109.4072 114.958 109.4811 105.3052 110.1667 129.189 120.6406 110.1672 129.1713 120.6583 108.6116 120.4575 130.9309 108.6139 120.4509 130.9352 107.8387 109.1134 108.8169 111.5801 111.2973 108.1424 118.9391 121.0824 119.9776 118.9227 121.0943 119.9824 118.8154 120.9498 120.2349 118.8116 120.9397 120.2486 120.513 119.8146 119.6724 120.5178 119.786 119.6962 120.6335 119.8183 119.5482 120.6377 119.8153 119.547 124.8252 108.7902 126.381 111.7571 111.1967 107.5084 110.8565 107.5765 107.7337 110.4393 108.3356 110.7618 107.7095 111.8076 107.6348 122.6525 110.3934 126.954 122.3986 122.116 115.4546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 22 22 22 13 13 44 44 23 23 39 39 22 22 22 39 39 39 42 42 43 43 10 10 13 13 27 27 9 9 13 13 27 27 9 9 9 10 10 10 27 27 27 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 9 9 16 16 9 9 12 12 10 10 11 11 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 14 14 34 34 15 15 35 35 6 6 6 25 25 25 38 38 38 6 6 24 24 38 38 23 23 40 40 41 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 13 13 13 22 22 25 25 22 22 22 22 23 23 23 23 23 23 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 8 28 29 2 6 4 23 1 2 1 2 24 25 38 24 25 38 5 24 5 24 11 14 11 14 11 14 12 15 12 15 12 15 1 28 29 1 28 29 1 28 29 12 16 12 16 18 30 18 30 11 17 11 17 19 31 19 31 10 17 10 17 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 26 40 41 26 40 41 26 40 41 3 4 3 4 3 4 5 7 5 7 5 -170.9779 -49.6161 68.1746 1.1312 -179.5174 2.3447 -177.5355 176.9405 -3.7209 9.5533 -171.1082 142.989 -92.5442 25.1598 -50.0107 74.4561 -167.8399 178.1101 -3.8711 -0.2185 177.8004 1.3525 -179.3563 126.8949 -53.8139 -114.7291 64.5621 -1.362 179.3003 -127.074 53.5882 114.6662 -64.6715 -58.6546 -178.4688 60.6283 60.1235 -59.6907 179.4064 -179.2965 60.8893 -60.0135 -0.8848 179.0968 179.7537 -0.2647 -179.2193 1.1089 0.0074 -179.6643 0.9095 -179.0904 -179.6874 0.3127 179.1828 -1.0951 -0.0945 179.6276 -0.0153 179.9846 -179.9943 0.0056 0.2855 -179.6948 -179.7375 0.2821 -0.2559 179.6719 179.7443 -0.328 0.2227 -179.7577 179.8982 -0.0822 -0.173 179.9169 -179.8982 0.1916 -0.0559 179.9154 179.9246 -0.1041 -0.011 179.9367 -179.9393 0.0084 -0.2004 179.8282 179.7801 -0.1913 0.2281 -179.7198 -179.8617 0.1904 -71.5364 170.7209 52.8842 163.8069 46.0643 -71.7724 46.2519 -71.4907 170.6725 175.1318 -4.742 -59.8945 120.2317 57.5644 -122.3093 -38.8268 143.1481 79.3 -98.7251 -162.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,24,13,11,12,9,10,8,23,26,25,22,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:44OO1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s1s8;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s1s2s6;s6;s23;s3s4s23;s5s7s24;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s6;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296678 0.000000 5.383508 3.996735 0.000000 4.401509 3.998883 2.269357 0.000000 4.569991 4.220594 4.888750 5.244304 0.000000 2.258069 2.319887 3.526603 2.797342 3.134570 0.000000 5.620238 5.870620 5.634406 5.467046 2.299911 3.986281 0.000000 2.388974 4.199479 7.660986 6.525790 6.601066 4.634100 7.594513 0.000000 2.857440 4.881925 7.763548 6.237533 7.204254 4.836485 7.816377 1.522015 0.000000 2.903842 4.894332 8.255827 7.139660 6.264784 4.895357 7.079432 1.522051 2.358484 0.000000 3.488096 5.739555 8.364868 6.705814 7.259008 5.194202 7.521870 2.411142 1.413319 2.325949 0.000000 3.511613 5.746109 8.649333 7.236944 6.703068 5.228034 7.060110 2.411173 2.326004 1.413293 1.447003 0.000000 1.416620 2.701592 6.349594 5.511464 5.625245 3.566758 6.904299 1.523460 2.534994 2.534939 3.527827 3.527849 0.000000 3.533484 5.206970 7.704644 6.047127 7.990814 5.261142 8.564872 2.617627 1.385426 3.723340 2.439002 3.643727 3.227834 0.000000 3.613548 5.231655 8.734347 7.904151 6.056186 5.376439 7.055495 2.617718 3.723376 1.385455 3.643687 2.438955 3.227627 5.064249 0.000000 4.525341 6.733941 8.870293 6.970491 8.085491 5.899000 8.011758 3.725114 2.431013 3.684353 1.385389 2.573305 4.742306 2.837266 4.950552 0.000000 4.565680 6.746145 9.462721 8.075408 6.923461 5.965252 7.004046 3.725170 3.684407 2.431030 2.573303 1.385394 4.742193 4.950597 2.837234 3.249880 0.000000 4.548562 6.280107 8.244175 6.327937 8.743886 5.948491 8.991470 3.847927 2.385768 4.681727 2.776978 4.203245 4.513256 1.396019 6.065616 2.438216 5.320219 0.000000 4.633307 6.307993 9.537590 8.674245 6.287862 6.087060 6.986972 3.848003 4.681764 2.385802 4.203214 2.776946 4.513081 6.065620 1.395993 5.320191 2.438201 6.880169 0.000000 4.963811 6.961209 8.804433 6.780941 8.786165 6.236852 8.734580 4.275541 2.768224 4.665970 2.389945 3.790484 5.132256 2.435153 6.018624 1.397912 4.625455 1.404845 6.567369 0.000000 5.031305 6.982870 9.874669 8.751069 6.715162 6.351759 6.959929 4.275577 4.666014 2.768218 3.790488 2.389941 5.132005 6.018653 2.435047 4.625487 1.397958 6.567405 1.404747 5.981992 0.000000 1.373339 1.226585 4.132076 3.572412 3.813895 1.378946 5.113538 3.670277 4.150175 4.186682 4.805710 4.825186 2.371648 4.596463 4.666713 5.731853 5.768096 5.548826 5.628018 6.048673 6.111719 0.000000 3.641021 2.904701 2.385124 2.437130 2.872136 1.444718 3.703241 6.029986 6.245661 6.299614 6.614081 6.645503 4.848202 6.558017 6.667535 7.239478 7.303297 7.180794 7.316660 7.497099 7.610158 2.490083 0.000000 4.667095 4.294996 3.220852 3.285472 2.410139 2.474611 2.423665 6.995069 7.152315 6.981446 7.251652 7.148871 5.978510 7.586074 7.235819 7.765280 7.547613 8.071225 7.621942 8.154307 7.769004 3.731882 1.527222 0.000000 4.326827 3.448247 1.358818 1.224102 4.355598 2.399083 4.900254 6.625998 6.612308 7.154262 7.110959 7.425945 5.438456 6.607542 7.724936 7.567074 8.218055 7.087501 8.484828 7.546754 8.710201 3.213570 1.517145 2.531232 0.000000 4.772598 4.639475 4.547586 4.651404 1.228631 2.980186 1.376013 6.918705 7.271326 6.609631 7.220889 6.819640 6.014929 7.958180 6.603390 7.859488 7.007860 8.535785 6.786753 8.489599 6.983374 4.034579 2.541555 1.517377 3.890740 0.000000 3.349686 4.836343 8.466569 7.419129 7.500585 5.606714 8.621180 1.096529 2.149078 2.145930 3.099068 3.097709 2.175474 2.968740 2.964030 4.341313 4.339285 4.237692 4.233159 4.787798 4.784351 4.521566 6.961304 7.995248 7.509979 7.905701 0.000000 2.062759 2.667680 6.596399 6.102190 5.405411 3.909815 6.962403 2.166650 3.482034 2.800723 4.354797 4.042073 1.096606 4.266728 3.002157 5.651515 5.102998 5.577560 4.315241 6.156612 5.200473 2.649617 5.057541 6.153538 5.821669 6.007830 2.534220 0.000000 2.058357 2.672867 6.168452 5.353255 6.270309 3.906919 7.588614 2.161531 2.827817 3.480245 4.072520 4.371585 1.096733 3.038389 4.250679 5.143092 5.667610 4.359386 5.568612 5.246359 6.161245 2.649284 5.056311 6.353745 5.363468 6.610801 2.503948 1.781209 0.000000 3.705496 4.945943 7.504495 6.024024 8.223799 5.411165 9.012237 2.905749 2.158188 4.272846 3.428170 4.482867 3.177495 1.084449 5.511593 3.921700 5.841180 2.159543 6.658540 3.419304 6.795943 4.578163 6.614433 7.800381 6.541446 8.263515 3.040863 4.154038 2.633524 0.000000 3.792748 4.975928 8.694720 8.111352 6.057402 5.539076 7.374229 2.906024 4.273029 2.158272 4.482907 3.428136 3.177591 5.511762 1.084373 5.841201 3.921590 6.658686 2.159304 6.796030 3.419025 4.658778 6.738334 7.412162 7.812273 6.769605 3.035726 2.606110 4.123038 5.766431 0.000000 5.280391 7.529275 9.507832 7.580525 8.390401 6.470783 8.068104 4.571895 3.424759 4.222639 2.161574 2.901053 5.608759 3.922052 5.337071 1.084875 3.095969 3.418786 5.430311 2.156280 4.486261 6.457261 7.769444 8.107006 8.171889 8.098571 5.198661 6.448189 6.112974 5.006460 6.323199 0.000000 5.307857 7.537841 9.951928 8.408064 7.517317 6.518742 7.283071 4.571997 4.222764 3.424811 2.901139 2.161645 5.608665 5.337205 3.922033 3.096064 1.084889 5.430429 3.418756 4.486302 2.156321 6.482752 7.816607 7.941375 8.657740 7.450003 5.197441 6.073111 6.471679 6.323307 5.006362 2.587280 0.000000 5.323363 6.810266 8.459671 6.513000 9.491796 6.556546 9.726114 4.756423 3.374363 5.713762 3.863560 5.288792 5.273656 2.152507 7.091229 3.415760 6.400311 1.086728 7.950038 2.158405 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7.426669 8.635677 8.047568 2.552966 1.107439 2.158864 2.151942 2.635768 7.025216 4.839212 5.135268 7.118126 6.419968 8.927230 8.685749 8.672600 7.777646 9.467417 8.802862 0.000000 2.347686 3.223337 4.209696 3.030480 4.068075 1.020977 4.057888 4.601349 4.673969 4.761055 4.904751 4.956478 3.821754 5.131753 5.300215 5.554875 5.657309 5.744515 5.950299 5.937137 6.111905 2.060179 2.159176 2.774010 2.923084 3.454023 5.635720 4.312969 4.251948 5.381475 5.563935 6.080920 6.155949 6.385076 6.628062 6.691408 6.885441 3.003504 0.000000 5.659184 4.920985 2.473072 3.773221 2.884582 3.414582 3.028105 8.057485 8.380050 8.101834 8.621732 8.455879 6.962457 8.783758 8.202077 9.248969 8.897119 9.391990 8.647142 9.611741 8.983012 4.568332 2.167263 1.105275 2.654798 2.150445 8.989616 7.030617 7.280861 8.849115 8.187766 9.653175 9.387058 9.894375 8.964306 10.262921 9.532279 2.547271 3.759506 0.000000 4.793173 4.850126 3.455870 3.617416 3.342889 2.713481 2.582760 7.071676 7.197887 6.983933 7.232470 7.101764 6.233204 7.661755 7.222299 7.735248 7.457241 8.128377 7.561719 8.163765 7.675569 4.070481 2.199962 1.107151 2.898579 2.204458 8.101428 6.490723 6.675153 7.913753 7.427396 8.042178 7.831140 8.699997 8.005654 8.761307 8.197707 3.085710 2.575522 1.785738 0.000000 5.852082 6.101393 5.488619 5.889509 3.241101 4.223620 1.018162 7.795074 8.097179 7.251311 7.834880 7.304725 7.186897 8.875981 7.130582 8.400780 7.244593 9.371439 7.055844 9.152129 7.115658 5.345010 3.990875 2.646148 5.087252 2.112705 8.813301 7.246021 7.900635 9.291420 7.381647 8.476647 7.581574 10.117254 7.256141 9.759653 7.361456 4.501471 4.053820 3.176617 2.324697 0.000000 6.094701 6.052762 6.211966 6.829121 2.551334 4.735996 1.020187 7.864524 8.471174 7.190745 8.271623 7.484655 7.217353 9.411710 6.740490 9.059453 7.357257 10.105079 6.584494 9.944119 6.906827 5.534801 4.530110 3.410373 5.883492 2.073193 8.769545 7.013507 8.023815 9.773292 6.807906 9.166473 7.862233 10.931492 6.534553 10.670732 7.100003 4.643771 4.838188 3.913551 3.598188 1.757770 0.000000 6.323272 5.198980 0.995163 2.410123 5.517384 4.429302 6.266991 8.657765 8.758937 9.264531 9.387063 9.682790 7.382828 8.645927 9.712486 9.884655 10.507761 9.174575 10.529486 9.776569 10.902224 5.174981 3.289042 3.842178 1.972036 5.180556 9.442906 7.643378 7.189703 8.382375 9.621082 10.531241 11.000846 9.325075 11.040292 10.350817 11.664148 3.541229 4.866131 3.353904 4.227931 6.346375 7.166367 0.000000 0.2707112 0.1199828 0.0985662 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15355 LenP2D= 47074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1218.42615125589 -1218.27953771863 0.146613537263 -1218.77611415128 -0.496576432654 -1218.77585402499 0.000260126286 -1218.89611197592 -0.120257950926 -1218.95475106019 -0.058639084273 -1218.95611324884 -0.001362188647 -1218.95642259082 -0.000309341979 -1218.95645663185 -0.000034041035 -1218.95646238815 -0.000005756294 -1218.95651400110 -0.000051612953 -1218.95651748331 -0.000003482207 -1218.95651513715 0.000002346163 -1218.95651862050 -0.000003483351 -1218.95651870759 -0.000000087093 -1218.95651870863 -0.000000001036 -1218.95651870862 0.000000000010 -1218.95651870874 -0.000000000121 -1218.95651871 18 1.214753549908e+03 -7.378942094386e+03 2.680132444470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01632664e-01 2.49288574e-01 -1.92982466e+00 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 8 8 8 8 8 7 7 6 6 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 1 1 0.000417968 0.007005099 -0.034564145 -0.019730972 -0.008440359 0.041881586 -0.021932928 0.009428803 0.016334616 0.020117448 -0.028287680 -0.021507274 0.007878787 0.024214545 0.040456491 0.013136648 0.007124193 -0.011405459 0.000002010 0.005430474 -0.012445252 0.001000365 0.004154001 -0.015506511 0.000451384 0.005467029 0.008947367 0.000304329 -0.008789991 0.005171962 -0.002726043 -0.000567748 0.006290542 -0.002673463 -0.002111418 0.005756066 0.016861715 -0.005677150 0.026046097 -0.002094758 -0.001487891 0.006590048 -0.002074062 -0.001500954 0.006694769 0.003904984 -0.002178709 -0.012230203 0.003714683 0.007229510 -0.010239744 0.001701408 -0.012125895 -0.007148751 0.001272868 0.014111697 -0.001368846 0.001644932 -0.007784139 -0.006429467 0.001386513 0.009775787 -0.002603139 -0.006936267 0.006236326 -0.030300099 0.002949712 0.003942624 0.023210947 -0.001614748 -0.008973154 -0.010728956 -0.006534638 0.017995775 -0.000982372 -0.002085933 -0.015875243 -0.023747976 -0.000786140 -0.002383012 0.010253629 -0.001441075 0.002740774 0.006535695 -0.001430052 -0.005072536 0.005724569 -0.002544950 -0.004226962 0.006267684 -0.002725065 0.001129435 0.007496149 0.002304673 0.004175489 -0.005857757 0.002367856 -0.001318335 -0.007024757 -0.000152428 -0.006304476 -0.000798076 -0.000331520 0.005961524 0.001931084 0.001404407 -0.003567553 -0.004948117 0.001350335 0.005363943 -0.003001628 -0.003231589 0.002728943 0.003200397 0.004804864 -0.000821146 -0.002486414 -0.006174902 -0.002857210 0.002245303 0.000496608 -0.004115960 -0.006498898 -0.000712181 -0.003443554 -0.002016397 0.000858948 0.005069512 0.004410603 -0.002399734 -0.011374404 -0.001605366 0.041881586 0.010783103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.97682360932 -1218.97684393927 -0.000020329947 -1218.97684388059 0.000000058677 -1218.97684400365 -0.000000123060 -1218.97684404549 -0.000000041844 -1218.97684404863 -0.000000003139 -1218.97684404871 -0.000000000076 -1218.97684404870 0.000000000005 -1218.97684405 8 1.213213759697e+03 -7.285556098577e+03 2.634363247505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821272 -18.795052 -18.778845 -18.742428 -18.741817 -14.035071 -14.031629 -10.046488 -10.041064 -10.017683 -9.971283 -9.958371 -9.933471 -9.924249 -9.911239 -9.911019 -9.910917 -9.910624 -9.906457 -9.905985 -9.905860 -9.905733 -9.905542 -9.905307 -9.905272 -9.905006 -1.027867 -1.004310 -0.956522 -0.948933 -0.923518 -0.862800 -0.839515 -0.809604 -0.766089 -0.740918 -0.729036 -0.700455 -0.672513 -0.666287 -0.646936 -0.645947 -0.602892 -0.577812 -0.565136 -0.548504 -0.543274 -0.526455 -0.518966 -0.518292 -0.505576 -0.492424 -0.471973 -0.462166 -0.450345 -0.446314 -0.429516 -0.425398 -0.421379 -0.414421 -0.407214 -0.403221 -0.398524 -0.391687 -0.385706 -0.381463 -0.380350 -0.374032 -0.369270 -0.357886 -0.355612 -0.351227 -0.344670 -0.336614 -0.330114 -0.326504 -0.318430 -0.314373 -0.309118 -0.301976 -0.289603 -0.287427 -0.286901 -0.252948 -0.246360 -0.244585 -0.240169 -0.229216 -0.224555 -0.221822 -0.219810 -0.213763 -0.194459 -0.063976 -0.061666 -0.045218 -0.030884 -0.027704 -0.004447 0.000791 0.029090 0.041365 0.050421 0.070228 0.074517 0.088442 0.090821 0.092505 0.100013 0.108607 0.121246 0.123515 0.125723 0.126346 0.129371 0.132404 0.133862 0.139861 0.140008 0.151348 0.156544 0.160033 0.167341 0.168447 0.175749 0.180603 0.185428 0.192373 0.202845 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13237 0.85933 0.94752 0.89610 0.98561 1.29313 1.14675 0.19319 0.47533 0.36947 1.13252 0.85919 0.97385 0.85477 1.24990 1.07316 1.06042 0.42059 0.40643 0.24870 1.13236 0.85938 0.95335 0.88964 1.04731 1.13258 1.26618 0.27551 0.34966 0.51322 1.13255 0.85913 0.97978 0.84906 1.23542 1.12641 1.00998 0.39660 0.25809 0.36524 1.13253 0.85918 0.97546 0.85457 1.04177 1.27810 1.05556 0.38294 0.42921 0.23786 1.15907 0.83122 0.81876 0.70524 0.94730 1.21712 0.97162 0.10929 0.48798 0.13818 1.15915 0.83128 0.82748 0.72638 1.17058 0.98938 0.97727 0.52894 0.22452 0.18208 1.17425 0.81393 0.71834 0.66674 0.87630 0.86823 0.91101 0.10078 0.20657 0.12337 1.17438 0.81372 0.75358 0.43764 0.78970 0.92639 0.87062 0.15520 -0.10356 -0.15601 1.17438 0.81372 0.75335 0.44219 0.79160 0.91210 0.88291 0.14770 -0.07823 -0.17301 1.17435 0.81372 0.75398 0.46030 0.80083 0.90647 0.90266 0.16091 -0.05074 -0.08617 1.17435 0.81372 0.75404 0.46084 0.79899 0.91474 0.89591 0.16480 -0.06347 -0.07770 1.17443 0.81412 0.74660 0.62677 0.80429 0.98029 0.79398 0.01703 0.21532 0.08385 1.17435 0.81401 0.74869 0.57098 0.79271 0.92556 0.90611 0.22944 0.07924 0.20539 1.17435 0.81401 0.74867 0.57242 0.79372 0.91859 0.91194 0.23249 0.04956 0.23165 1.17436 0.81403 0.74921 0.55079 0.79302 0.92013 0.90572 0.23374 0.09009 0.16815 1.17436 0.81403 0.74915 0.55042 0.79416 0.91449 0.91029 0.24031 0.05017 0.20239 1.17442 0.81415 0.75522 0.52578 0.78087 0.93718 0.88301 0.20340 0.15413 0.01333 1.17442 0.81415 0.75508 0.52589 0.78216 0.93277 0.88621 0.20729 0.13408 0.03106 1.17442 0.81414 0.75485 0.52786 0.78402 0.91627 0.90126 0.22551 0.01500 0.12369 1.17442 0.81414 0.75472 0.52750 0.78300 0.92602 0.89255 0.21481 0.08215 0.06863 1.17450 0.81428 0.80155 0.12531 0.81559 0.78159 0.87475 0.07481 0.15049 0.06346 1.17429 0.81411 0.73070 0.59547 0.77876 0.87151 0.97081 -0.00014 0.04328 0.14871 1.17426 0.81414 0.72608 0.66635 0.94245 0.85164 0.88918 0.24259 0.09768 0.15895 1.17471 0.81385 0.81140 0.24527 0.78501 0.92073 0.70855 0.08194 0.11696 0.18396 1.17460 0.81415 0.79427 0.22587 0.72504 0.89001 0.84401 0.14819 0.10971 0.00397 0.50507 0.24805 0.51192 0.24556 0.51392 0.25401 0.51627 0.24371 0.51603 0.24157 0.51641 0.24529 0.51641 0.24511 0.51594 0.25806 0.51596 0.25792 0.51610 0.25861 0.51620 0.25917 0.49526 0.17997 0.48866 0.18812 0.50354 0.21347 0.51203 0.27537 0.49294 0.19129 0.48679 0.17241 0.47157 0.14264 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 38 39 40 41 42 43 44 O O O O O N N C C 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 H H -0.298800 -0.279551 -0.419194 -0.212267 -0.247173 -0.385791 -0.617075 -0.459512 0.338345 0.333288 0.163691 0.163794 -0.256679 -0.446486 -0.447387 -0.399239 -0.399762 -0.241472 -0.243101 -0.237015 -0.237931 0.323661 -0.127488 -0.563312 0.157620 0.270176 0.246883 0.242517 0.232071 0.240025 0.242394 0.238307 0.238478 0.226001 0.226119 0.225285 0.224630 0.324775 0.323221 0.282986 0.212601 0.315772 0.340799 0.385792 0.00000 -6.56991647e-02 3.16089346e-01 -2.13609454e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1670 0.8034 -5.4294 5.4911 -143.2954 -138.2532 -138.5811 3.8550 20.3404 -12.0147 -3.2522 1.7900 1.4621 3.8550 20.3404 -12.0147 -100.3370 35.0424 -33.5667 11.8018 -69.5129 -102.5445 31.8090 16.0260 -28.8926 40.7085 -9324.0279 -3297.6189 -1334.2784 688.6586 260.6431 99.5701 -118.4142 184.5917 -28.5394 -2000.8587 -1680.1882 -762.3833 -155.7082 95.7999 -23.5074 0 -1218.976844 9.136E-9 1.079E-5 -2.4178977,1.3308351,1.0870626,2.8660879,15.1225823,-8.9326348 C01 [X(C19H18N2O5)] -0.0656992 0.3160893 -2.1360945 @ 0.000010215 0.000009319 0.000028668 -0.000002679 0.000000896 0.000010507 -0.000006199 -0.000000501 0.000000254 -0.000003217 0.000007473 0.000000588 -0.000006547 0.000008193 0.000029306 -0.000002394 -0.000030687 0.000020071 -0.000000987 -0.000004583 0.000002648 0.000052199 0.000001234 -0.000012393 -0.000012971 0.000007124 0.000011761 -0.000012414 -0.000007433 0.000008398 0.000002613 -0.000003453 -0.000005739 0.000002558 0.000004811 -0.000004056 -0.000044334 -0.000002947 -0.000018782 0.000000227 -0.000002656 -0.000003873 0.000000290 0.000004130 -0.000006169 -0.000001126 0.000000262 0.000002448 -0.000000417 -0.000002934 0.000000109 -0.000001166 0.000001521 0.000004255 -0.000000209 -0.000002038 -0.000000987 0.000000257 -0.000000955 0.000000234 -0.000000267 0.000000941 -0.000002874 0.000004005 0.000009599 -0.000030796 0.000014655 -0.000010236 0.000001401 -0.000012877 0.000026006 -0.000001769 0.000011871 0.000000163 0.000004736 0.000005132 -0.000013817 -0.000052110 -0.000010232 0.000000953 0.000004924 0.000006151 0.000002823 -0.000002868 0.000004221 0.000000881 0.000000828 0.000001666 0.000001068 0.000002409 0.000001379 0.000001069 -0.000000743 -0.000000502 -0.000001420 0.000000826 -0.000000470 -0.000001599 -0.000000716 0.000000480 0.000000118 0.000002320 0.000000663 0.000000199 -0.000002209 -0.000000468 -0.000001471 0.000002392 -0.000000373 -0.000001044 -0.000001809 -0.000003017 0.000002250 0.000000903 -0.000002658 0.000004205 0.000000643 0.000004504 -0.000001909 0.000005207 -0.000002262 -0.000003931 -0.000001889 0.000001362 -0.000000776 -0.000000391 0.000001185 -0.000002077 0.000003680 0.000002155 0.000001226 0.000000659 336.21369999999973 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,24,13,11,12,9,10,8,23,26,25,22,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:44OO1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s1s8;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s1s2s6;s6;s23;s3s4s23;s5s7s24;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s6;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000100109 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,24,13,11,12,9,10,8,23,26,25,22,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:44OO1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s1s8;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s1s2s6;s6;s23;s3s4s23;s5s7s24;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s6;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7773.inp" -scrdir="/scratch/" chk=000100109-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 000100109 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 16 16 16 16 16 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000098 0.000028 0.090067 0.026071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.843649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2219.0022401467 296 696 296 93 93 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 44 44 44 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 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,24,13,11,12,9,10,8,23,26,25,22,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:44OO1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s1s8;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s1s2s6;s6;s23;s3s4s23;s5s7s24;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s6;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359293 0.000000 5.718784 4.555675 0.000000 4.340267 3.933526 2.324966 0.000000 4.989768 4.067257 4.523489 5.383037 0.000000 2.265780 2.354747 3.693221 2.838511 3.446342 0.000000 5.596604 5.569971 5.335514 5.900902 2.320535 3.998889 0.000000 2.437456 4.261102 8.113333 6.554811 7.042768 4.690481 7.553457 0.000000 2.975254 5.093744 8.324139 6.461431 7.834819 5.026664 8.040373 1.531184 0.000000 2.984683 4.906009 8.607982 7.242695 6.812155 4.959915 7.025895 1.530972 2.386799 0.000000 3.659961 5.975197 8.900061 7.088498 8.075207 5.459635 7.894607 2.426063 1.426580 2.357699 0.000000 3.664849 5.877386 9.065705 7.541290 7.479840 5.421939 7.271519 2.425971 2.357588 1.426676 1.476125 0.000000 1.479275 2.763425 6.829666 5.443259 5.978817 3.624758 6.838825 1.536385 2.590291 2.586381 3.623484 3.621831 0.000000 3.642543 5.500429 8.363508 6.291441 8.599168 5.481393 8.871130 2.652119 1.404250 3.771574 2.459470 3.691439 3.282397 0.000000 3.658301 5.119343 8.959186 7.911764 6.458676 5.348020 6.768226 2.651763 3.771568 1.404286 3.691673 2.459801 3.275229 5.133560 0.000000 4.737827 7.064664 9.484271 7.529165 9.043558 6.264730 8.614852 3.765174 2.464037 3.743194 1.412111 2.627595 4.868566 2.858076 5.024695 0.000000 4.746267 6.877195 9.831368 8.462552 7.804775 6.190423 7.274529 3.765024 3.743111 2.464049 2.627651 1.412123 4.865745 5.024462 2.858432 3.326497 0.000000 4.713452 6.660794 8.973856 6.772406 9.508581 6.273651 9.510789 3.904484 2.431058 4.754079 2.817526 4.273291 4.611307 1.418088 6.157203 2.460303 5.414372 0.000000 4.730789 6.234124 9.726759 8.788254 6.820915 6.115930 6.758140 3.904150 4.754024 2.430983 4.273435 2.817694 4.604759 6.157127 1.418204 5.414505 2.460504 6.993109 0.000000 5.173485 7.355883 9.511591 7.373488 9.710801 6.627744 9.393466 4.332889 2.817149 4.741219 2.433369 3.862000 5.259783 2.461747 6.110678 1.414724 4.719050 1.417193 6.679653 0.000000 5.187699 7.022974 10.136735 9.039400 7.488176 6.498738 7.016556 4.332597 4.741144 2.817050 3.862118 2.433448 5.254974 6.110520 2.461938 4.719162 1.414858 6.679607 1.417230 6.092993 0.000000 1.404970 1.255831 4.506224 3.515918 3.977313 1.381741 4.969346 3.729025 4.339543 4.234036 5.042418 4.986799 2.432021 4.827491 4.620651 6.050922 5.946060 5.863889 5.633266 6.401892 6.219398 0.000000 3.649757 2.889630 2.415750 2.495127 2.898470 1.455209 3.704359 6.082334 6.450846 6.357516 6.904321 6.850770 4.892026 6.806743 6.614140 7.654424 7.545116 7.557597 7.322128 7.950211 7.756610 2.471128 0.000000 4.683559 4.237508 2.925999 3.549429 2.455838 2.487330 2.472629 7.043732 7.374167 7.025135 7.567695 7.359677 6.026076 7.862392 7.140889 8.231349 7.794609 8.494525 7.578306 8.666806 7.892819 3.703066 1.548689 0.000000 4.419853 3.617243 1.402136 1.246434 4.294065 2.470442 4.978443 6.802477 6.942047 7.322206 7.510392 7.730631 5.588899 6.993006 7.781394 8.091229 8.545802 7.603458 8.584823 8.126792 8.938656 3.322262 1.538372 2.541943 0.000000 4.906731 4.435690 4.205823 4.912052 1.263346 3.092673 1.383928 7.065345 7.633359 6.790923 7.733534 7.231547 6.117849 8.355227 6.607541 8.547513 7.491952 9.106853 6.879739 9.195154 7.317288 4.010488 2.535929 1.538836 3.881234 0.000000 3.371571 4.824551 8.925268 7.386812 7.833775 5.629456 8.511637 1.112226 2.171020 2.171789 3.129445 3.129707 2.121237 3.012898 3.014288 4.392712 4.393135 4.302962 4.304004 4.854338 4.854919 4.530986 6.966493 8.002145 7.651013 7.976484 0.000000 2.116708 2.583683 7.014996 5.952405 5.637483 3.917632 6.755464 2.197975 3.543585 2.871470 4.459857 4.150221 1.105225 4.326259 3.072333 5.787365 5.242630 5.678944 4.429045 6.289929 5.343906 2.629009 5.032268 6.125721 5.895835 5.992491 2.477129 0.000000 2.113628 2.844348 6.760893 5.242955 6.565753 3.990352 7.566622 2.195135 2.879494 3.539413 4.157463 4.461481 1.106163 3.086480 4.316644 5.253348 5.788099 4.444533 5.671300 5.357935 6.286638 2.761293 5.129327 6.436152 5.548605 6.719190 2.467491 1.790664 0.000000 3.759276 5.207455 8.161705 6.110271 8.681862 5.557842 9.210500 2.948341 2.182644 4.327262 3.459659 4.539122 3.195959 1.096456 5.588336 3.954481 5.924158 2.183348 6.758065 3.453096 6.896603 4.752635 6.782398 7.994732 6.847346 8.542582 3.093134 4.180080 2.641757 0.000000 3.776351 4.743721 8.852229 7.971887 6.216319 5.407273 6.881253 2.948069 4.327291 2.182761 4.539337 3.459963 3.187467 5.588416 1.096407 5.924360 3.954788 6.758165 2.183463 6.896759 3.453249 4.511889 6.561157 7.181459 7.755685 6.570520 3.094977 2.627131 4.165961 5.849310 0.000000 5.508785 7.864143 10.100875 8.223521 9.446299 6.868039 8.771140 4.613070 3.462867 4.278386 2.187953 2.948065 5.747689 3.954052 5.405089 1.095991 3.162166 3.452852 5.515398 2.182695 4.569497 6.790353 8.227803 8.628395 8.730130 8.873451 5.251267 6.599058 6.236556 5.050440 6.401610 0.000000 5.514757 7.731113 10.361794 8.916289 8.523247 6.814629 7.746529 4.612886 4.278193 3.462843 2.947989 2.187860 5.745832 5.404674 3.954413 3.162019 1.095994 5.515086 3.453126 4.569204 2.182966 6.716564 8.147544 8.300150 9.068364 8.079913 5.251353 6.226633 6.602216 6.401242 5.050752 2.644712 0.000000 5.475225 7.218415 9.239180 6.961938 10.224796 6.883836 10.279668 4.819465 3.425271 5.792675 3.913161 5.367396 5.365166 2.180954 7.189801 3.448294 6.504208 1.095684 8.070844 2.178612 7.775241 6.496964 8.068989 9.068570 7.916649 9.809746 5.125481 6.436876 5.008273 2.510715 7.732061 4.351349 6.566133 0.000000 5.495361 6.702334 10.188030 9.460418 6.869205 6.696826 6.866268 4.818933 5.792538 3.425090 5.367562 3.913374 5.357944 7.189651 2.180780 6.504428 3.448688 8.070822 1.095722 7.775336 2.178934 6.225284 7.781211 7.937841 9.135931 7.050108 5.126068 4.991604 6.427155 7.731836 2.510430 6.566605 4.351909 9.142970 0.000000 6.166486 8.326235 10.146663 7.969321 10.557439 7.448803 10.090470 5.427784 3.912982 5.774979 3.429113 4.786929 6.331936 3.449757 7.120462 2.178154 5.466703 2.177455 7.589082 1.095911 6.873907 7.340571 8.711900 9.354675 8.788839 9.956853 5.931299 7.372419 6.394662 4.350872 7.946056 2.511552 5.127893 2.500057 8.680618 0.000000 6.182272 7.962792 10.873303 9.871965 8.004528 7.308015 7.312148 5.427571 5.774993 3.912969 4.787129 3.429256 6.327470 7.120378 3.450007 5.466895 2.178315 7.589115 2.177550 6.873977 1.096000 7.144546 8.494381 8.464354 9.719129 7.791522 5.931586 6.380180 7.369666 7.945985 4.351084 5.128255 2.511908 8.680571 2.500533 7.557856 0.000000 3.909184 2.483348 2.634892 3.180970 2.486905 2.076948 3.980375 6.253707 6.847165 6.560193 7.416686 7.254685 4.925082 7.250668 6.654526 8.305793 7.976746 8.150452 7.426670 8.635678 8.047568 2.552966 1.107439 2.158864 2.151942 2.635768 7.025217 4.839213 5.135268 7.118126 6.419968 8.927231 8.685749 8.672601 7.777646 9.467418 8.802863 0.000000 2.347686 3.223336 4.209696 3.030480 4.068074 1.020977 4.057888 4.601349 4.673968 4.761054 4.904751 4.956478 3.821754 5.131754 5.300214 5.554874 5.657308 5.744515 5.950299 5.937138 6.111905 2.060178 2.159176 2.774010 2.923084 3.454023 5.635720 4.312969 4.251948 5.381475 5.563935 6.080921 6.155948 6.385076 6.628062 6.691408 6.885441 3.003504 0.000000 5.659184 4.920985 2.473072 3.773221 2.884582 3.414582 3.028105 8.057484 8.380049 8.101833 8.621732 8.455879 6.962457 8.783758 8.202077 9.248968 8.897119 9.391989 8.647142 9.611741 8.983012 4.568332 2.167263 1.105275 2.654797 2.150445 8.989616 7.030617 7.280860 8.849115 8.187766 9.653175 9.387058 9.894374 8.964306 10.262921 9.532279 2.547270 3.759506 0.000000 4.793173 4.850126 3.455869 3.617415 3.342888 2.713481 2.582760 7.071676 7.197887 6.983933 7.232470 7.101764 6.233204 7.661756 7.222299 7.735248 7.457242 8.128377 7.561720 8.163766 7.675569 4.070481 2.199962 1.107151 2.898578 2.204458 8.101428 6.490723 6.675152 7.913753 7.427396 8.042179 7.831140 8.699997 8.005655 8.761307 8.197707 3.085710 2.575522 1.785737 0.000000 5.852082 6.101393 5.488619 5.889508 3.241101 4.223619 1.018162 7.795073 8.097178 7.251310 7.834880 7.304725 7.186897 8.875981 7.130582 8.400779 7.244593 9.371438 7.055844 9.152128 7.115658 5.345010 3.990875 2.646148 5.087251 2.112705 8.813301 7.246021 7.900634 9.291420 7.381646 8.476647 7.581573 10.117253 7.256141 9.759653 7.361456 4.501471 4.053820 3.176617 2.324698 0.000000 6.094701 6.052763 6.211966 6.829121 2.551335 4.735996 1.020187 7.864524 8.471174 7.190745 8.271623 7.484655 7.217353 9.411710 6.740490 9.059452 7.357257 10.105079 6.584494 9.944119 6.906828 5.534801 4.530111 3.410373 5.883493 2.073193 8.769546 7.013507 8.023815 9.773292 6.807906 9.166473 7.862232 10.931492 6.534553 10.670732 7.100003 4.643770 4.838188 3.913552 3.598189 1.757771 0.000000 6.323272 5.198980 0.995163 2.410124 5.517383 4.429302 6.266991 8.657765 8.758937 9.264530 9.387064 9.682790 7.382828 8.645928 9.712486 9.884655 10.507762 9.174575 10.529487 9.776570 10.902225 5.174981 3.289042 3.842178 1.972036 5.180557 9.442906 7.643378 7.189702 8.382376 9.621082 10.531241 11.000846 9.325075 11.040292 10.350817 11.664148 3.541230 4.866131 3.353904 4.227931 6.346375 7.166368 0.000000 C19H18N2O5 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 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,24,13,11,12,9,10,8,23,26,25,22,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:44OO1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s1s8;s9;s10;s11;s12;s14;s15;s16s18;s17s19;s1s2s6;s6;s23;s3s4s23;s5s7s24;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s6;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707112 0.1199828 0.0985662 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= 18528 NPrTT= 95866 LenC2= 15355 LenP2D= 47074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1218.45976642633 -1218.20375632695 0.256010099381 -1218.78206440629 -0.578308079342 -1218.81451761008 -0.032453203787 -1218.93247261134 -0.117955001265 -1218.97186736063 -0.039394749288 -1218.97630197854 -0.004434617905 -1218.97667342935 -0.000371450818 -1218.97674618181 -0.000072752459 -1218.97675204526 -0.000005863447 -1218.97681385232 -0.000061807058 -1218.97681705647 -0.000003204151 -1218.97681478901 0.000002267454 -1218.97681902370 -0.000004234683 -1218.97681912169 -0.000000097994 -1218.97681912468 -0.000000002990 -1218.97681912480 -0.000000000116 -1218.97681912483 -0.000000000034 -1218.97681912491 -0.000000000075 -1218.97681912 19 1.213213842571e+03 -7.285556230682e+03 2.634363328840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 6.12D+02 1.77D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.04D+02 3.57D+00. 132 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.88D-01 7.64D-02. 132 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.55D-04 1.35D-03. 105 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.26D-08 1.45D-05. 16 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 9.13D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 3.93D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 652 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.609 -6.458 289.914 -31.425 5.389 209.571 290.446 -26.694 541.549 -98.963 12.635 462.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6594S 2017-07-26T07:11:49.000+02:00 -18.82127 -18.79505 -18.77885 -18.74243 -18.74181 -14.03507 -14.03162 -10.04649 -10.04106 -10.01768 -9.97128 -9.95837 -9.93347 -9.92425 -9.91124 -9.91102 -9.91092 -9.91063 -9.90646 -9.90598 -9.90586 -9.90573 -9.90554 -9.90531 -9.90527 -9.90501 -1.02787 -1.00431 -0.95652 -0.94893 -0.92352 -0.86280 -0.83952 -0.80960 -0.76609 -0.74092 -0.72904 -0.70045 -0.67251 -0.66629 -0.64694 -0.64595 -0.60289 -0.57781 -0.56514 -0.54850 -0.54327 -0.52645 -0.51896 -0.51829 -0.50558 -0.49242 -0.47197 -0.46217 -0.45034 -0.44631 -0.42952 -0.42540 -0.42138 -0.41442 -0.40721 -0.40322 -0.39852 -0.39169 -0.38571 -0.38146 -0.38035 -0.37403 -0.36927 -0.35789 -0.35561 -0.35123 -0.34467 -0.33661 -0.33012 -0.32651 -0.31843 -0.31438 -0.30912 -0.30198 -0.28960 -0.28743 -0.28690 -0.25295 -0.24636 -0.24458 -0.24017 -0.22921 -0.22455 -0.22182 -0.21981 -0.21376 -0.19446 -0.06398 -0.06167 -0.04522 -0.03088 -0.02771 -0.00444 0.00079 0.02909 0.04136 0.05042 0.07023 0.07452 0.08844 0.09082 0.09250 0.10001 0.10861 0.12124 0.12352 0.12572 0.12635 0.12937 0.13241 0.13386 0.13986 0.14001 0.15135 0.15654 0.16003 0.16734 0.16845 0.17575 0.18060 0.18543 0.19237 0.20284 0.20488 0.21431 0.22051 0.22788 0.22945 0.24011 0.24373 0.25140 0.26080 0.26261 0.26619 0.26654 0.27333 0.27985 0.28328 0.28783 0.29420 0.29569 0.30188 0.31612 0.32059 0.32443 0.33107 0.33489 0.33976 0.34348 0.35186 0.35649 0.35962 0.36215 0.36770 0.37397 0.37453 0.37982 0.38330 0.38441 0.38990 0.39183 0.39608 0.40287 0.41240 0.41575 0.41767 0.42043 0.43258 0.43683 0.44279 0.44367 0.44831 0.45929 0.46434 0.46975 0.48379 0.48485 0.48718 0.49250 0.50053 0.50447 0.51267 0.51552 0.51641 0.53288 0.54308 0.55038 0.56028 0.56965 0.59312 0.60071 0.60522 0.60701 0.61463 0.61818 0.62110 0.63330 0.63610 0.64934 0.67188 0.69162 0.70379 0.70661 0.72220 0.72445 0.74198 0.76216 0.76881 0.78506 0.78839 0.79591 0.80358 0.80859 0.81880 0.82489 0.83293 0.84599 0.85978 0.86283 0.87566 0.89116 0.90130 0.90577 0.92239 0.92788 0.93956 0.94721 0.95792 0.96492 0.97184 0.98879 0.99952 1.00784 1.01458 1.02281 1.03424 1.04947 1.06874 1.10694 1.12596 1.13398 1.15469 1.16096 1.17920 1.19366 1.20184 1.21021 1.23071 1.24319 1.26148 1.26547 1.28373 1.34186 1.35469 1.35733 1.45699 1.47253 1.49440 1.51322 1.56439 1.65146 1.69095 1.71753 1.76049 22.28974 22.34918 22.39436 22.45185 22.46602 22.51221 22.56659 22.57446 22.58073 22.59468 22.62141 22.62997 22.66972 22.67745 22.71336 22.72771 22.73956 22.79407 22.81568 31.43249 31.50003 41.44252 41.51291 41.52871 41.54465 41.55581 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 38 39 40 41 42 43 44 O O O O O N N C C 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 H H -0.298815 -0.279575 -0.419196 -0.212278 -0.247162 -0.385800 -0.617083 -0.459536 0.338371 0.333339 0.163706 0.163830 -0.256707 -0.446551 -0.447489 -0.399230 -0.399758 -0.241460 -0.243085 -0.236985 -0.237934 0.323689 -0.127426 -0.563325 0.157612 0.270175 0.246879 0.242514 0.232091 0.240034 0.242426 0.238313 0.238488 0.225988 0.226108 0.225275 0.224627 0.324767 0.323220 0.282968 0.212606 0.315775 0.340802 0.385792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.298815 -0.279575 -0.033403 -0.212278 -0.247162 -0.062581 0.039495 -0.212656 0.338371 0.333339 0.163706 0.163830 0.217898 -0.206518 -0.205063 -0.160917 -0.161269 -0.015472 -0.016977 -0.011710 -0.013307 0.323689 0.197341 -0.067752 0.157612 0.270175 0.00000 -3.44312684e-02 3.52055914e-01 -2.13119047e+00 1.91608836e+02 -6.45837774e+00 2.89914154e+02 -3.14248695e+01 5.38884699e+00 2.09570589e+02 -5.4343 -1.6612 -0.0010 -0.0008 -0.0005 5.3053 7.0885 12.5628 24.3089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3192 12.3446 24.1654 32.4712 37.7259 39.8809 48.1699 67.6942 83.2405 92.3554 119.7254 126.8125 146.0933 191.2233 202.2181 221.8910 232.5805 240.5574 294.8292 302.0809 327.6312 361.9621 409.0263 413.8412 422.4886 445.4822 449.4990 480.3032 507.3368 509.0045 524.9256 545.5569 557.5681 560.2759 565.9168 572.9973 591.2232 618.1128 627.1361 650.6050 668.9699 684.1169 704.6945 715.0718 723.2459 745.1306 750.3453 770.8863 786.3421 794.6474 815.4672 839.1034 872.3080 877.0461 885.2328 906.1469 926.4276 946.1553 951.7366 983.8215 985.5294 988.6887 996.4555 1004.6527 1021.7002 1030.2003 1035.3327 1047.7949 1056.8858 1082.5840 1106.8956 1111.3852 1157.4843 1164.3646 1170.5538 1171.2433 1178.7212 1185.0131 1188.4323 1213.4249 1239.1866 1242.7832 1257.7794 1273.9856 1287.6055 1290.0637 1303.7249 1305.5133 1345.6235 1365.6685 1370.7259 1379.4084 1403.2287 1439.3030 1444.4735 1445.2744 1469.6460 1476.2701 1484.2108 1495.9968 1592.6707 1593.5374 1599.4860 1619.9746 1622.7477 1652.1544 1666.0842 1674.3501 2955.5786 2995.3139 3002.9527 3020.0776 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