Gaussian 09 GINC-KIMIK2124 CBGUSER 000010097 EM64L-G09RevD.01 17-Apr-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 335.6312999999998 0 1 AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7885.inp" -scrdir="/scratch/" chk=000010097.chk nprocshared=8 mem=31GB #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 000010097 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 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 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 (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 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 15 16 17 18 19 20 20 22 22 22 23 23 23 24 24 24 19 8 16 15 22 11 12 18 23 21 24 9 11 12 10 13 25 15 26 27 14 17 28 29 30 16 18 17 19 31 20 21 21 32 33 34 35 36 37 38 39 40 41 1.7213 1.4537 1.3701 1.3816 1.4137 1.2156 1.23 1.3544 1.4298 1.3651 1.425 1.5406 1.5209 1.5266 1.5369 1.532 1.1008 1.5013 1.0976 1.0966 1.4379 1.4851 1.0948 1.0945 1.0955 1.3784 1.3794 1.3398 1.3808 1.0839 1.3954 1.3989 1.4073 1.0878 1.0958 1.0942 1.0954 1.0945 1.0934 1.0946 1.0947 1.0944 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 18 21 2 2 2 9 9 11 8 8 8 10 10 13 9 9 9 15 15 26 4 4 8 5 5 8 9 9 9 28 28 29 11 11 16 3 3 10 2 2 14 12 12 15 6 6 14 1 1 16 18 18 21 7 7 19 3 3 3 33 33 34 6 6 6 36 36 37 7 7 7 39 39 40 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 23 24 9 11 12 11 12 12 10 13 25 13 25 25 15 26 27 26 27 27 8 14 14 8 17 17 28 29 30 29 30 30 16 18 18 10 17 17 14 19 19 15 31 31 14 20 20 16 21 21 21 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 106.9263 110.7175 117.3091 116.9323 109.0965 104.8194 106.5794 114.1421 109.9158 111.8638 111.303 113.8556 107.3029 110.4784 107.6103 105.9046 112.6956 108.5799 110.4654 109.1837 109.0999 106.6259 128.1729 124.5445 107.2685 122.6513 119.2457 118.0571 111.7447 111.2272 110.4323 108.2472 107.5973 107.4165 105.8526 130.9975 123.1497 114.031 121.6794 124.2794 115.1313 124.3469 120.5216 120.3173 117.8446 121.8358 122.2517 120.8011 116.9472 120.7545 121.2773 117.9682 120.6188 119.7372 119.644 120.9097 118.2959 120.7944 111.4222 108.1221 111.4258 107.8275 110.0677 107.8195 110.2583 108.2111 110.7123 108.7672 110.0843 108.7497 110.2746 111.1746 108.2484 109.9115 108.5694 108.5917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 22 22 15 15 15 23 23 18 18 18 24 24 21 21 21 2 2 2 11 11 11 12 12 12 2 2 9 9 12 12 2 2 9 9 11 11 8 8 8 13 13 13 25 25 25 8 8 8 10 10 10 25 25 25 9 9 26 26 27 27 4 4 8 8 5 5 8 8 11 11 18 18 11 11 16 16 3 3 10 10 2 2 14 14 6 6 14 14 1 1 16 16 18 18 32 32 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 16 16 15 15 22 22 22 18 18 23 23 23 21 21 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 11 12 14 19 10 17 33 34 35 14 20 36 37 38 19 20 39 40 41 10 13 25 10 13 25 10 13 25 4 14 4 14 4 14 5 17 5 17 5 17 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 3 17 3 17 3 17 16 18 16 18 15 31 15 31 2 19 2 19 6 20 6 20 12 31 12 31 1 21 1 21 21 32 21 32 7 20 7 20 7 19 7 19 122.3304 -0.3064 -119.0371 0.0582 -179.8035 -91.1114 89.9975 -61.116 -179.439 62.2456 -90.0107 89.9918 -63.8921 177.2626 58.1738 90.0009 -89.927 65.5805 -56.5903 -175.7821 171.6507 -62.6856 54.1605 -71.491 54.1727 171.0189 55.1246 -179.2116 -62.3655 -178.2223 0.4456 62.4741 -118.8581 -63.1221 115.5457 27.2733 -155.2121 145.3682 -37.1173 -86.7442 90.7704 -45.6999 -166.7872 76.6205 -173.2173 65.6953 -50.8969 71.6038 -49.4836 -166.0759 -63.438 57.6639 176.8313 62.6608 -176.2372 -57.0699 178.9064 -59.9917 59.1756 -161.8774 16.9806 -41.1349 137.7231 75.0373 -106.1047 178.3169 -1.5143 -0.4117 179.7572 -173.8751 6.6577 8.5232 -170.944 0.2335 -179.8991 -179.9187 -0.0513 -0.13 179.8676 -179.936 0.0616 -178.8854 0.5601 2.3402 -178.2142 -0.0672 179.8668 -179.9218 0.0122 179.9624 0.0476 -0.0353 -179.9501 0.0198 179.946 -179.9138 0.0123 179.9277 -0.0003 -0.1574 179.9146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 14306 LenP2D= 44851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.69D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00259 0.00424 0.00544 0.00566 0.00714 0.00826 0.01071 0.01079 0.01312 0.01708 0.01786 0.01897 0.02002 0.02074 0.02104 0.02202 0.02262 0.02379 0.02444 0.02693 0.02817 0.02934 0.03258 0.03520 0.03748 0.04565 0.04829 0.05426 0.05479 0.05616 0.05931 0.06582 0.09313 0.09400 0.10062 0.10170 0.10247 0.10793 0.10895 0.10956 0.11410 0.11939 0.13688 0.15064 0.15424 0.15814 0.15846 0.15971 0.15984 0.16004 0.16021 0.16061 0.16096 0.16112 0.16168 0.16898 0.17508 0.18361 0.20139 0.20853 0.22761 0.23514 0.24112 0.24303 0.24771 0.24907 0.25031 0.25109 0.25621 0.25908 0.26444 0.27962 0.28141 0.28946 0.29333 0.31161 0.31768 0.32069 0.33226 0.33460 0.33618 0.33961 0.34078 0.34186 0.34218 0.34270 0.34288 0.34305 0.34328 0.34361 0.34395 0.34424 0.34483 0.34686 0.34981 0.35237 0.35887 0.36062 0.38413 0.39865 0.40572 0.41558 0.42980 0.44150 0.45296 0.46195 0.47729 0.49142 0.49609 0.51798 0.53223 0.55297 0.57802 0.76348 0.88978 0.94921 RFO step: Lambda=-3.66668376D-08. 1 2 0.00064448 0.00000062 0.00000031 0.00000010 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 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 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 3.43209 2.81231 2.62729 2.61230 2.78763 2.39859 2.38847 2.62315 2.80021 2.62334 2.79203 2.92734 2.94618 2.97367 2.92603 2.91456 2.09594 2.84739 2.08839 2.09085 2.76761 2.75558 2.08893 2.08521 2.08846 2.70270 2.71427 2.60443 2.64861 2.06743 2.65815 2.69465 2.68719 2.06359 2.08886 2.07637 2.08820 2.09147 2.07861 2.08239 2.08551 2.08091 2.07992 1.87479 2.06567 2.09643 2.14711 1.89097 1.83382 1.86425 2.00955 1.96281 1.89271 1.92263 1.96522 1.84251 1.94364 1.89013 1.89531 1.95954 1.92011 1.91401 1.90293 1.88979 1.87530 2.13379 2.29433 1.85411 2.09193 2.15306 2.03768 1.94229 1.93379 1.92408 1.89619 1.88195 1.88373 1.86647 2.36131 2.05165 1.94732 2.18133 2.15450 1.98256 2.13193 2.16861 2.12905 2.01338 2.14060 2.21458 1.99944 2.06871 2.05236 2.17902 2.04897 2.14339 2.08161 2.05779 2.22877 1.96952 2.08474 1.93040 1.83219 1.92860 1.92430 1.92032 1.92653 1.91252 1.82092 1.93942 1.91806 1.92617 1.94414 1.94174 1.93806 1.81255 1.91888 1.92416 1.92631 2.30549 0.14900 -1.85926 -0.14820 2.98044 -3.08673 0.04583 -1.08902 3.11881 1.04174 -0.64724 2.52760 -1.02796 -3.08090 1.10531 0.44959 -2.71067 0.73931 -1.40403 2.80887 2.98174 -1.12035 0.94482 -1.25470 0.92639 2.99156 0.92524 3.10633 -1.11169 3.08076 -0.10274 1.00200 -2.18150 -1.21402 1.88567 0.57293 -2.60211 2.64517 -0.52987 -1.39535 1.71280 -0.85873 -2.98129 1.24291 -3.05212 1.10850 -0.95048 1.14826 -0.97430 -3.03328 -1.13483 0.97694 3.06103 1.03473 -3.13668 -1.05259 3.11444 -1.05696 1.02712 -2.74323 0.40724 -0.61088 2.53959 1.42436 -1.70836 3.11455 0.07255 0.02024 -3.02176 -3.12848 0.03105 0.04784 -3.07581 0.07971 -3.04862 -3.14086 0.01400 -0.09892 3.00825 -3.13303 -0.02586 -3.11688 0.00546 0.01465 3.13699 -0.05781 -3.12252 3.06942 0.00471 3.13179 -0.04037 0.02046 3.13149 0.05214 -3.06969 3.11069 -0.01115 -3.12606 -0.00143 0.04571 -3.11285 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00010 0.00012 0.00011 0.00008 0.00014 0.00013 0.00010 0.00011 0.00014 0.00016 0.00016 0.00019 0.00021 0.00014 0.00017 0.00019 -0.00002 -0.00015 -0.00003 -0.00016 -0.00003 -0.00017 0.00031 0.00024 -0.00002 -0.00009 0.00005 -0.00009 0.00008 -0.00006 0.00002 -0.00007 0.00008 -0.00001 0.00014 0.00013 0.00007 0.00006 -0.00012 0.00003 0.00004 0.00018 0.00014 -0.00008 0.00024 0.00002 -0.00012 0.00001 -0.00012 0.00002 -0.00016 -0.00031 0.00008 -0.00008 -0.00001 0.00013 -0.00014 -0.00001 0.00001 -0.00002 -0.00008 -0.00001 0.00012 -0.00004 0.00007 -0.00001 0.00007 -0.00010 0.00012 0.00002 0.00017 -0.00021 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00005 0.00003 0.00000 0.00001 0.00001 0.00005 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00008 0.00018 0.00028 -0.00002 -0.00003 0.00012 -0.00008 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00000 -0.00003 -0.00003 0.00004 -0.00005 0.00006 0.00001 0.00004 -0.00009 0.00004 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00005 0.00011 -0.00004 -0.00002 0.00003 -0.00001 0.00006 -0.00007 0.00001 -0.00002 -0.00012 0.00014 0.00015 -0.00016 0.00001 -0.00013 0.00012 0.00002 0.00004 -0.00003 -0.00001 0.00016 -0.00012 -0.00004 -0.00011 -0.00003 -0.00003 0.00007 0.00005 0.00005 -0.00010 -0.00005 0.00006 0.00001 0.00000 0.00007 -0.00011 0.00012 -0.00012 0.00001 -0.00008 0.00018 -0.00040 -0.00028 -0.00034 0.00012 0.00016 0.00021 0.00037 -0.00078 -0.00079 -0.00082 0.00073 0.00062 -0.00167 -0.00161 -0.00170 -0.00170 -0.00147 0.00179 0.00178 0.00157 0.00013 0.00018 0.00016 0.00003 0.00008 0.00006 -0.00001 0.00004 0.00002 0.00005 0.00033 0.00013 0.00042 0.00018 0.00046 -0.00029 -0.00035 -0.00024 -0.00029 -0.00033 -0.00038 0.00026 0.00029 0.00027 0.00018 0.00021 0.00020 0.00022 0.00025 0.00023 0.00087 0.00090 0.00090 0.00092 0.00095 0.00095 0.00089 0.00092 0.00092 -0.00006 -0.00022 -0.00009 -0.00025 -0.00008 -0.00024 0.00006 -0.00013 -0.00026 -0.00044 0.00028 0.00011 0.00033 0.00016 0.00009 0.00005 0.00025 0.00021 -0.00008 0.00003 -0.00028 -0.00017 -0.00025 -0.00008 -0.00007 0.00011 0.00006 -0.00008 0.00010 -0.00004 0.00008 -0.00005 -0.00002 -0.00016 -0.00006 -0.00030 0.00008 -0.00016 -0.00001 0.00020 0.00012 0.00033 3.43210 2.81229 2.62721 2.61229 2.78775 2.39855 2.38854 2.62314 2.80029 2.62324 2.79216 2.92736 2.94634 2.97346 2.92609 2.91455 2.09594 2.84741 2.08839 2.09086 2.76766 2.75560 2.08893 2.08522 2.08846 2.70275 2.71431 2.60443 2.64864 2.06741 2.65817 2.69468 2.68718 2.06360 2.08886 2.07637 2.08819 2.09150 2.07858 2.08240 2.08551 2.08087 2.07991 1.87484 2.06559 2.09660 2.14740 1.89095 1.83379 1.86436 2.00947 1.96281 1.89272 1.92264 1.96527 1.84248 1.94364 1.89011 1.89529 1.95961 1.92007 1.91401 1.90289 1.88976 1.87534 2.13374 2.29439 1.85412 2.09197 2.15298 2.03772 1.94234 1.93380 1.92402 1.89619 1.88194 1.88375 1.86642 2.36141 2.05160 1.94730 2.18136 2.15449 1.98263 2.13186 2.16863 2.12903 2.01326 2.14074 2.21473 1.99928 2.06872 2.05223 2.17913 2.04900 2.14343 2.08159 2.05778 2.22893 1.96941 2.08470 1.93028 1.83216 1.92857 1.92437 1.92037 1.92658 1.91241 1.82087 1.93948 1.91806 1.92617 1.94421 1.94163 1.93818 1.81243 1.91888 1.92408 1.92649 2.30509 0.14872 -1.85960 -0.14808 2.98059 -3.08652 0.04620 -1.08980 3.11802 1.04092 -0.64650 2.52822 -1.02964 -3.08250 1.10361 0.44790 -2.71214 0.74110 -1.40225 2.81044 2.98187 -1.12018 0.94498 -1.25467 0.92647 2.99162 0.92523 3.10637 -1.11167 3.08080 -0.10241 1.00213 -2.18108 -1.21384 1.88613 0.57264 -2.60246 2.64493 -0.53016 -1.39567 1.71242 -0.85847 -2.98101 1.24317 -3.05193 1.10872 -0.95028 1.14849 -0.97405 -3.03305 -1.13397 0.97784 3.06193 1.03565 -3.13573 -1.05164 3.11533 -1.05605 1.02804 -2.74329 0.40702 -0.61097 2.53933 1.42427 -1.70861 3.11461 0.07242 0.01999 -3.02220 -3.12821 0.03116 0.04817 -3.07565 0.07980 -3.04856 -3.14061 0.01421 -0.09901 3.00828 -3.13331 -0.02603 -3.11713 0.00539 0.01458 3.13709 -0.05775 -3.12260 3.06951 0.00467 3.13187 -0.04043 0.02044 3.13133 0.05208 -3.06999 3.11077 -0.01131 -3.12607 -0.00123 0.04583 -3.11252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.002664 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.378997e-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 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 15 16 17 18 19 20 20 22 22 22 23 23 23 24 24 24 19 8 16 15 22 11 12 18 23 21 24 9 11 12 10 13 25 15 26 27 14 17 28 29 30 16 18 17 19 31 20 21 21 32 33 34 35 36 37 38 39 40 41 1.8162 1.4882 1.3903 1.3824 1.4751 1.2693 1.2639 1.3881 1.4818 1.3882 1.4775 1.5491 1.5591 1.5736 1.5484 1.5423 1.1091 1.5068 1.1051 1.1064 1.4646 1.4582 1.1054 1.1034 1.1052 1.4302 1.4363 1.3782 1.4016 1.094 1.4066 1.4259 1.422 1.092 1.1054 1.0988 1.105 1.1068 1.1 1.102 1.1036 1.1012 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 18 21 2 2 2 9 9 11 8 8 8 10 10 13 9 9 9 15 15 26 4 4 8 5 5 8 9 9 9 28 28 29 11 11 16 3 3 10 2 2 14 12 12 15 6 6 14 1 1 16 18 18 21 7 7 19 3 3 3 33 33 34 6 6 6 36 36 37 7 7 7 39 39 40 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 23 24 9 11 12 11 12 12 10 13 25 13 25 25 15 26 27 26 27 27 8 14 14 8 17 17 28 29 30 29 30 30 16 18 18 10 17 17 14 19 19 15 31 31 14 20 20 16 21 21 21 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.4175 118.3542 120.1165 123.0205 108.3445 105.07 106.8134 115.139 112.4606 108.4441 110.1586 112.599 105.5678 111.3622 108.2963 108.5932 112.2736 110.0142 109.6649 109.0298 108.277 107.447 122.2573 131.4556 106.2326 119.8586 123.3613 116.7504 111.2852 110.7981 110.2415 108.6438 107.828 107.9298 106.9406 135.2929 117.5507 111.5733 124.9811 123.4435 113.5926 122.1505 124.2524 121.9859 115.3582 122.6476 126.8859 114.5595 118.5283 117.5916 124.8485 117.3975 122.8072 119.2677 117.9029 127.6991 112.8454 119.4471 110.6036 104.9767 110.5004 110.2544 110.0264 110.3821 109.579 104.3311 111.1205 109.8965 110.3616 111.3911 111.2537 111.0427 103.8515 109.9436 110.2462 110.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 8 8 22 22 15 15 15 23 23 18 18 18 24 24 21 21 21 2 2 2 11 11 11 12 12 12 2 2 9 9 12 12 2 2 9 9 11 11 8 8 8 13 13 13 25 25 25 8 8 8 10 10 10 25 25 25 9 9 26 26 27 27 4 4 8 8 5 5 8 8 11 11 18 18 11 11 16 16 3 3 10 10 2 2 14 14 6 6 14 14 1 1 16 16 18 18 32 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 8 16 16 15 15 22 22 22 18 18 23 23 23 21 21 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 11 12 14 19 10 17 33 34 35 14 20 36 37 38 19 20 39 40 41 10 13 25 10 13 25 10 13 25 4 14 4 14 4 14 5 17 5 17 5 17 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 3 17 3 17 3 17 16 18 16 18 15 31 15 31 2 19 2 19 6 20 6 20 12 31 12 31 1 21 1 21 21 32 21 32 7 20 7 20 7 19 7 132.095 8.537 -106.5277 -8.4912 170.7665 -176.8565 2.6257 -62.3962 178.6947 59.6873 -37.0839 144.8211 -58.8978 -176.5223 63.3294 25.7597 -155.3102 42.3595 -80.4451 160.9364 170.8411 -64.1915 54.1341 -71.8892 53.0781 171.4037 53.0122 177.9795 -63.6949 176.5143 -5.8867 57.4104 -124.9906 -69.5583 108.0408 32.8265 -149.0898 151.5571 -30.3592 -79.9474 98.1363 -49.2016 -170.8155 71.2134 -174.8735 63.5126 -54.4585 65.7907 -55.8232 -173.7942 -65.0212 55.9746 175.384 59.2856 -179.7185 -60.3091 178.4445 -60.5596 58.8498 -157.1754 23.3329 -35.0007 145.5076 81.6096 -97.882 178.4505 4.1567 1.1598 -173.1339 -179.2489 1.779 2.7409 -176.2311 4.5669 -174.6728 -179.958 0.8023 -5.6678 172.36 -179.5093 -1.4815 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.6312999999998 AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053970 0.000000 8.610053 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AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014870 0.000000 8.479744 5.605847 0.000000 6.292694 3.630262 4.582061 0.000000 4.628404 2.746093 4.843032 3.882349 0.000000 6.079715 4.884070 7.993064 3.452325 5.590955 0.000000 3.336434 4.957214 10.277186 6.705471 6.258698 4.679964 0.000000 4.480124 1.488210 4.279965 2.480733 2.460513 4.746635 6.052249 0.000000 5.353947 2.462835 3.724419 3.142568 3.717632 5.806934 7.198015 1.549084 0.000000 6.805161 3.830178 2.390201 3.135509 4.244524 6.382892 8.483718 2.539758 1.548390 0.000000 5.026863 2.419071 4.944888 1.269279 3.176780 3.313042 5.673760 1.559050 2.623402 3.219369 0.000000 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2.526158 3.662732 4.766755 6.112539 3.679322 4.443251 4.834645 2.503283 6.532402 1.401585 5.875890 2.885769 0.000000 4.176131 4.157249 8.762411 4.682735 5.314930 2.351296 2.341377 4.749201 5.944881 6.983536 3.876723 5.548218 5.827038 2.443668 7.447351 2.770026 6.868501 1.406632 2.459497 0.000000 2.879498 3.714131 8.927399 5.342941 5.116212 3.691207 1.388212 4.707772 5.875923 7.120163 4.288927 5.472772 5.805933 2.863962 7.558468 2.416012 6.895089 2.483587 1.425948 1.422001 0.000000 9.227793 6.506035 1.475148 5.501854 5.137323 8.794771 11.034418 5.238801 4.965024 3.772917 5.884444 4.335912 6.287085 7.237148 2.454370 7.459609 2.878581 8.437107 8.729949 9.564290 9.721747 0.000000 7.022960 5.326436 7.544904 3.015992 6.118574 1.481809 5.967421 4.860881 5.607279 5.925459 3.327844 5.747620 5.343969 3.094483 6.552187 4.475405 6.485427 2.487324 5.244565 3.652208 4.896164 8.448370 0.000000 3.127676 5.472385 11.019908 7.784286 6.999948 6.045976 1.477481 6.767826 7.761901 9.170504 6.656324 7.487284 7.565482 5.291470 9.637818 4.487445 8.937118 4.952712 3.112286 3.706677 2.519025 11.808004 7.245388 0.000000 5.179710 2.593888 3.910838 4.167460 3.798065 6.696635 7.487679 2.133547 1.109122 2.169314 3.522916 2.805645 2.167893 4.343075 2.817514 3.880940 3.071555 5.763532 4.979356 6.537879 6.242492 5.046874 6.626335 7.876238 0.000000 7.498607 4.626235 2.487225 4.142233 5.199187 7.347142 9.348343 3.496874 2.188636 1.105129 4.246469 3.948492 2.829002 5.521179 2.139526 5.645252 3.360631 6.824852 6.946170 7.923312 8.004784 3.943154 6.796042 9.940983 2.476573 0.000000 7.243528 4.246792 2.818067 2.512480 4.676544 5.827129 8.505765 2.872152 2.185116 1.106430 2.976810 3.455331 2.751688 4.372593 2.130779 4.905176 3.096304 5.523361 6.293542 6.769789 7.121884 4.156566 5.169249 9.320899 3.086085 1.782895 0.000000 6.020505 3.501352 5.164758 3.026772 5.329160 5.029616 7.056244 2.882365 2.199655 2.812686 2.795521 4.320616 1.105412 3.497477 4.187882 3.853003 4.748599 4.511715 5.021147 5.525206 5.764144 6.533580 4.467561 7.705876 3.099686 3.203231 2.554344 0.000000 4.695810 2.660031 5.845617 4.119647 5.096986 5.626158 6.312005 2.802910 2.192015 3.515560 3.338087 4.286095 1.103446 3.582571 4.718135 3.236505 5.004102 4.706034 4.132777 5.344770 5.132774 7.143036 5.492554 6.662679 2.517351 3.831666 3.776015 1.794270 0.000000 6.345768 3.971180 5.026044 4.469217 5.855648 6.719559 8.056595 3.525186 2.186227 2.804813 4.123332 4.777164 1.105163 4.856558 4.228841 4.768278 4.981308 6.028942 5.828130 6.887182 6.828750 6.451802 6.247891 8.447813 2.498662 2.630633 3.088627 1.786441 1.786007 0.000000 7.006772 4.577973 2.769019 4.372719 2.622838 7.171292 8.775835 3.559166 3.992427 3.546702 4.326581 2.165569 5.506022 5.404422 2.173293 5.432122 1.094036 6.593713 6.560159 7.528717 7.542268 2.598465 7.230213 9.539283 4.038463 4.263966 4.056277 5.834680 6.064516 6.048229 0.000000 5.038066 5.249138 9.718182 5.472448 6.285523 2.536849 2.492415 5.799112 6.980265 7.963936 4.812946 6.562363 6.791773 3.435477 8.430032 3.861633 7.853843 2.161716 3.436154 1.092007 2.160542 10.496792 3.883021 3.900710 7.609466 8.906218 7.669251 6.399866 6.312646 7.833557 8.478821 0.000000 8.958926 6.436342 2.132025 6.029855 4.917701 9.212563 11.003168 5.338205 5.122986 4.173938 6.204484 4.267903 6.543838 7.458597 2.781670 7.483752 2.871301 8.713265 8.665315 9.732544 9.740270 1.105375 9.017098 11.681784 4.983616 4.335337 4.772707 6.945987 7.291014 6.715609 2.379411 10.702292 0.000000 10.254430 7.491019 2.054531 6.310292 6.232977 9.663344 12.069362 6.196592 5.760874 4.438934 6.795532 5.397854 6.971611 8.190112 3.320193 8.458174 3.943421 9.375656 9.752311 10.545715 10.741584 1.098769 9.201593 12.843579 5.840326 4.390976 4.743385 7.184865 7.892044 7.002505 3.693548 11.466205 1.808335 0.000000 9.255019 6.561517 2.130468 5.182313 4.903129 8.327179 10.789751 5.257001 5.267940 4.127830 5.672485 4.236958 6.602577 6.993622 2.761133 7.353005 2.866089 8.079279 8.615467 9.226192 9.489910 1.105025 8.015322 11.668270 5.502141 4.530647 4.310000 6.719421 7.436697 6.918188 2.410868 10.099100 1.810946 1.809450 0.000000 6.967389 5.340478 7.801538 3.411691 6.591691 2.125987 5.977663 4.987540 5.512926 5.944157 3.579534 6.113849 4.950145 3.285425 6.797892 4.522144 6.872056 2.780993 5.242420 3.805065 4.933256 8.848242 1.106757 7.126315 6.521395 6.702860 5.202037 4.013786 5.022171 5.775658 7.723968 4.054709 9.413252 9.570502 8.536744 0.000000 7.991599 6.393385 8.298899 3.874808 6.990285 2.052448 6.626779 5.893228 6.640378 6.836011 4.341264 6.670179 6.385628 4.121262 7.396035 5.503605 7.332951 3.337274 6.188938 4.336575 5.683001 9.128401 1.099951 7.960899 7.677110 7.692157 6.003295 5.462726 6.568021 7.248501 8.005555 4.324149 9.757419 9.834693 8.611851 1.806490 0.000000 7.074686 4.976862 6.512265 2.069163 5.505657 2.141683 6.491100 4.236020 4.924352 5.037361 2.703115 5.008718 4.854165 2.956487 5.583069 4.369378 5.580383 2.832476 5.374450 4.183022 5.288362 7.393192 1.101951 7.741188 5.979573 5.928853 4.231249 3.992212 5.193280 5.736826 6.313824 4.613833 8.003962 8.123896 6.953274 1.813258 1.818891 0.000000 2.958316 5.216143 10.801296 7.676590 7.119677 6.180074 2.140801 6.551023 7.358035 8.821984 6.526361 7.443875 6.996048 5.226771 9.429769 4.347712 8.859487 5.039096 3.057357 3.941944 2.753459 11.694118 7.219311 1.103602 7.439398 9.504911 8.996692 7.179515 6.018773 7.796677 9.553760 4.262912 11.584122 12.696154 11.643745 6.946601 8.005780 7.697051 0.000000 2.755601 5.455619 10.971250 8.076239 6.735405 6.641813 2.136325 6.814823 7.847453 9.263126 6.897549 7.348780 7.828025 5.620742 9.596984 4.641596 8.794690 5.466154 3.246238 4.303694 2.987891 11.666748 7.876879 1.101168 7.836139 10.033211 9.522046 8.090342 6.938405 8.701586 9.309938 4.618562 11.441950 12.722762 11.543732 7.841999 8.631937 8.261121 1.805419 0.000000 4.214869 6.537020 12.056531 8.649407 8.007844 6.576865 2.042797 7.794708 8.796225 10.188871 7.574417 8.519988 8.534803 6.163389 10.674630 5.489623 9.972421 5.632986 4.143141 4.290280 3.329497 12.842581 7.805626 1.100648 8.947031 10.966308 10.286247 8.609085 7.626561 9.410447 10.563010 4.212763 12.736337 13.879084 12.667934 7.673935 8.418124 8.409228 1.808329 1.807684 0.000000 0.3870917 0.1376945 0.1171331 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 14148 LenP2D= 44115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1567.41947001110 -1567.31342045992 0.106049551182 -1567.67819434616 -0.364773886241 -1567.77683740163 -0.098643055470 -1567.83135653607 -0.054519134442 -1567.83425894369 -0.002902407616 -1567.83491575159 -0.000656807901 -1567.83506733222 -0.000151580632 -1567.83508960242 -0.000022270203 -1567.83511936406 -0.000029761636 -1567.83511928842 0.000000075635 -1567.83512004945 -0.000000761029 -1567.83512037626 -0.000000326807 -1567.83512045196 -0.000000075701 -1567.83512045603 -0.000000004075 -1567.83512045651 -0.000000000481 -1567.83512045660 -0.000000000089 -1567.83512045658 0.000000000022 -1567.83512046 18 1.563415332623e+03 -8.336752906090e+03 2.878813665930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 4160749568 MDV= 3364343761 LenX= 3364343761 LenY= 3364263796 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16630793e-01 -1.52423875e+00 2.44054593e+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 17 8 8 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 1 0.009015225 0.039388638 0.006066574 0.004670111 0.015764096 0.008219946 -0.010970259 0.024186246 0.006672918 -0.051613801 -0.055116068 -0.003300775 0.025985972 0.021269923 -0.032779183 -0.004598812 -0.021119124 -0.026878880 0.013773641 0.012290432 -0.026657495 -0.016168704 0.009082781 0.008553058 -0.001889558 -0.000987484 0.011593239 0.003706555 0.004029233 -0.002446000 0.023899446 0.015169984 -0.001430527 -0.039446816 -0.012879465 0.004290523 0.004285023 -0.001008705 -0.001244666 -0.021829834 0.005168936 0.004623036 0.003219026 0.000340724 0.023010046 0.016449705 0.015262270 -0.002265644 0.021688780 0.004928414 -0.004438068 0.023160032 0.006980230 0.001940560 0.000763368 -0.007215485 -0.000997642 0.006546828 -0.007955657 -0.001839377 -0.006538061 -0.014641205 0.000711801 -0.019227637 -0.029314534 -0.009080945 -0.002741866 -0.009739734 0.010568514 0.011301819 0.000644475 0.015909083 -0.001012488 0.005949293 -0.004542188 -0.004693854 0.001300349 0.003028984 0.001949716 -0.007332437 0.000215093 0.001433314 -0.007425923 -0.000064583 0.005370806 0.003335057 0.000406043 -0.003961529 0.001079367 0.004436079 -0.001999101 0.002719775 -0.006141120 0.004075440 -0.001430316 -0.001480339 0.004162088 -0.002828029 -0.006622869 -0.005456689 0.000804711 0.001132797 0.005114720 -0.007191978 0.002769468 0.007917043 -0.000631680 0.006337713 -0.001628464 -0.002931033 -0.004082079 -0.005558069 0.001923903 0.006689367 0.000783619 -0.008246928 0.005489959 -0.003447029 0.004192059 0.007148961 0.003510292 0.002184887 -0.003521386 0.055116068 0.013383343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1567.89162820349 -1567.89165099132 -0.000022787828 -1567.89165042608 0.000000565246 -1567.89165119256 -0.000000766480 -1567.89165121497 -0.000000022411 -1567.89165124800 -0.000000033031 -1567.89165124930 -0.000000001297 -1567.89165124934 -0.000000000047 -1567.89165124933 0.000000000015 -1567.89165125 9 1.561499198144e+03 -8.248993576930e+03 2.836618487221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 4160749568 MDV= 3364343761 LenX= 3364343761 LenY= 3364263796 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711433 -18.825616 -18.813908 -18.808460 -18.796093 -18.760185 -18.750080 -9.999261 -9.998291 -9.997394 -9.991507 -9.990612 -9.988984 -9.982702 -9.970776 -9.968389 -9.955833 -9.937286 -9.933415 -9.930274 -9.919648 -9.913200 -9.911070 -9.895108 -9.190269 -7.016601 -7.001935 -7.001705 -1.007871 -1.001527 -0.983834 -0.972005 -0.952064 -0.943552 -0.813298 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0.267969 0.269614 0.279047 0.284286 0.287170 0.293266 0.303943 0.308102 0.312986 0.320836 0.322348 0.325252 0.339285 0.343349 0.351360 0.359049 0.363819 0.371355 0.377597 0.381341 0.388370 0.391012 0.399439 0.403033 0.410999 0.415228 0.425033 0.434303 0.440353 0.453391 0.457578 0.466634 0.472824 0.479311 0.486028 0.500501 0.502888 0.515024 0.519464 0.530153 0.535040 0.546394 0.556062 0.567966 0.575835 0.588714 0.599639 0.602853 0.629435 0.653942 0.675953 0.683831 0.698446 0.706002 0.732707 0.744204 0.756601 0.762710 0.772428 0.779612 0.797419 0.805480 0.815247 0.818025 0.828342 0.843038 0.847930 0.852085 0.861055 0.882806 0.887778 0.893355 0.912616 0.933040 0.936209 0.948038 0.970406 0.973099 0.988093 1.002560 1.013317 1.018138 1.022193 1.043187 1.049970 1.062221 1.063810 1.075433 1.077990 1.083418 1.096522 1.108172 1.112533 1.132669 1.144037 1.157781 1.160992 1.168765 1.200666 1.209430 1.218481 1.243416 1.264537 1.289871 1.308820 1.321582 1.351668 1.377488 1.475217 1.693463 1.715646 1.767385 1.786677 1.788114 1.873640 5.880915 5.908575 5.959384 8.869658 22.261375 22.397918 22.493391 22.499689 22.517448 22.530411 22.540915 22.555338 22.561067 22.602897 22.638168 22.654221 22.670376 22.690989 22.700465 22.723020 22.781934 41.520890 41.529648 41.552861 41.561645 41.582673 41.603862 217.777698 137.016862 29.115857 29.115145 29.116418 29.116579 29.116750 29.116781 15.954096 15.957018 15.957027 15.953046 15.954910 15.956422 15.956070 15.954342 15.958021 15.958505 15.957779 15.958252 15.951397 15.955060 15.952570 15.952638 15.956273 21.398433 20.478751 20.498231 20.497947 2.395185 2.557875 2.549585 2.546830 2.660503 2.659609 2.031137 1.568050 2.235440 1.831831 1.746596 1.732455 1.859407 1.689833 1.740584 1.471361 1.762319 1.666963 1.706343 1.641057 1.678467 1.798589 1.652631 1.579149 1.574365 1.413328 1.675913 1.308498 1.769987 1.275034 1.315778 1.287678 1.549683 1.519999 1.316425 1.295803 1.165239 1.384994 1.452574 1.516747 1.597210 1.885843 1.556319 1.822925 1.547701 1.659877 1.573614 2.049479 1.703228 1.472167 1.702796 1.728532 1.940294 1.711300 2.098089 2.183732 2.169999 2.332108 2.178380 1.802456 2.350990 1.963209 2.240514 2.063815 2.065456 2.026664 1.998858 2.469291 1.967097 1.931077 1.967531 2.178510 1.940125 2.203592 1.202833 1.337321 1.516139 1.549225 1.561261 1.827381 1.454962 1.260866 1.653067 1.438374 1.499350 1.996633 1.246978 1.537285 1.644987 1.759076 1.538646 1.483528 1.234549 1.421484 1.763113 1.507207 1.284729 1.194029 1.800211 1.810176 1.815918 1.462791 1.488369 1.363179 2.074812 1.392348 1.570786 1.745396 1.753306 1.665417 1.500123 1.601059 1.598850 1.920569 1.863480 1.577426 1.924198 1.735743 1.696880 1.722160 2.039436 1.957833 1.782667 1.736417 1.659425 1.854759 1.881164 1.972965 2.166567 2.006136 2.117612 1.936759 1.788690 2.451949 2.374629 2.522837 1.749550 1.972846 1.921150 2.074756 2.103447 1.705597 2.056491 2.138526 2.470628 2.212114 2.275249 2.078032 2.520537 2.200603 2.109695 2.124023 2.111278 2.262474 1.913454 2.294915 2.782509 2.713634 2.097768 2.471858 2.360976 2.625970 2.689978 2.628448 2.411691 2.721190 2.479411 2.361618 2.675054 2.710803 2.553992 2.529168 2.651441 2.618421 2.667765 2.724951 2.714241 2.776411 2.771414 2.924856 2.899208 2.761265 2.739035 2.847231 2.872296 2.878899 2.789691 2.795860 2.842986 2.990107 2.895456 2.831030 3.017621 2.704262 2.532551 2.593653 2.691221 2.774130 2.780399 2.726367 2.719859 2.828480 2.802312 2.917625 2.870088 2.825643 2.903773 2.868286 2.879408 2.896457 2.999515 3.150937 3.020469 2.934590 3.181556 3.344771 2.827311 3.000212 3.180718 2.988158 5.247267 5.314105 5.429565 5.272078 5.400120 5.584556 16.515458 16.580463 16.505847 34.890891 57.410669 57.408853 57.391621 57.390825 57.403212 57.393676 57.405140 57.412863 57.409408 57.402209 57.398220 57.399353 57.387362 57.399517 57.391842 57.395244 57.384341 105.842974 105.842160 105.841575 105.841952 105.839872 105.837355 562.004081 1.561499198144D+03 PT20695.500S 2017-04-17T05:09:39.000+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 38 39 40 41 Cl O O 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 H 0.069941 -0.232787 -0.263574 -0.164154 -0.151876 -0.245906 -0.260507 0.104074 -0.136568 -0.549680 0.037492 0.154217 -0.745330 -0.089484 0.367075 0.502459 -0.470928 0.308533 -0.784621 -0.592820 0.630324 -0.544466 -0.522949 -0.533640 0.269149 0.253131 0.272767 0.220956 0.250458 0.229333 0.279043 0.277998 0.231016 0.237493 0.219158 0.214281 0.244365 0.225087 0.217497 0.228909 0.244537 0.00000 -18.76019 -18.75008 -9.99926 -9.99829 -9.99739 -9.99151 -9.99061 -9.98898 -9.98270 -9.97078 -9.96839 -9.95583 -9.93729 -9.93341 -9.93027 -9.91965 -9.91320 -9.91107 -9.89511 -9.19027 -7.01660 -7.00193 -7.00170 -1.00787 -1.00153 -0.98383 -0.97200 -0.95206 -0.94355 -0.81330 -0.78146 -0.77423 -0.72210 -0.71807 -0.69616 -0.68722 -0.67282 -0.64699 -0.63483 -0.62759 -0.58591 -0.57035 -0.54277 -0.54130 -0.51342 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97491 1.00954 1.09259 0.92285 1.80370 1.78059 1.80300 0.22680 0.22919 0.22770 0.93988 0.63995 0.92226 0.93263 0.55186 0.97528 1.13239 0.85921 0.94919 0.93919 0.96092 1.16083 1.29103 0.17643 0.33458 0.44635 1.13235 0.85931 0.94873 0.90423 1.02216 1.26768 1.13497 0.20478 0.45873 0.31632 1.13251 0.85915 0.97122 0.87263 1.23289 1.13117 1.01009 0.37711 0.28442 0.37672 1.13255 0.85911 0.97849 0.86717 1.25656 0.98343 1.12058 0.37535 0.34084 0.27644 1.13231 0.85940 0.94385 0.89818 1.24334 0.99169 1.19776 0.39283 0.19585 0.40807 1.13230 0.85940 0.94349 0.89798 1.04787 1.13701 1.25003 0.25202 0.29994 0.44749 1.17448 0.81360 0.73547 0.64648 0.78906 0.81156 0.91267 -0.00889 -0.02084 0.09728 1.17433 0.81410 0.72341 0.59130 0.84852 0.91834 0.85009 0.02606 0.15571 0.03185 1.17421 0.81412 0.72258 0.67045 0.88773 0.93716 0.87311 0.13488 0.19500 0.12136 1.17456 0.81361 0.77835 0.36139 0.90254 0.86679 0.71413 0.04456 0.06319 0.17342 1.17459 0.81371 0.78737 0.34489 0.90646 0.71671 0.85054 0.02255 0.15226 0.04850 1.17422 0.81429 0.72180 0.72250 0.91893 0.92482 0.87216 0.21222 0.21516 0.15781 1.17419 0.81389 0.73860 0.43777 0.89875 0.88536 0.87812 0.00932 -0.09694 0.28232 1.17459 0.81389 0.78581 0.32338 0.76432 0.75882 0.95706 -0.05942 0.16837 -0.05346 1.17442 0.81369 0.77380 0.32147 0.84375 0.89529 0.80123 -0.18367 -0.06490 0.15770 1.17425 0.81406 0.73790 0.56074 0.89193 0.84862 0.92381 0.12757 0.27983 0.12154 1.17446 0.81384 0.77354 0.32481 0.94687 0.77892 0.79787 -0.03217 -0.01425 0.16621 1.17426 0.81395 0.71423 0.80048 0.92066 0.75144 0.92609 0.28639 -0.03562 0.28717 1.17426 0.81404 0.74245 0.58502 0.92559 0.89447 0.83391 0.16618 0.16675 0.25430 1.17447 0.81392 0.77590 0.29648 0.78675 0.93508 0.79829 -0.03454 -0.22795 0.17816 1.17435 0.81430 0.75026 0.69486 0.89053 0.97291 0.77078 0.17998 0.18598 0.10068 1.17436 0.81427 0.74856 0.70813 0.90410 0.86663 0.86089 0.15734 0.15660 0.14746 1.17438 0.81432 0.75113 0.68625 0.91432 0.77318 0.93896 0.18222 0.09982 0.17910 0.51240 0.23595 0.50811 0.24923 0.50331 0.20898 0.51012 0.26521 0.50910 0.24359 0.51029 0.26865 0.50877 0.22728 0.50512 0.21132 0.51051 0.25527 0.51234 0.23576 0.50994 0.25016 0.51237 0.27588 0.51364 0.25325 0.50255 0.20173 0.51132 0.25744 0.51107 0.24267 0.51328 0.24785 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 Cl O O 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 H -0.000556 -0.250130 -0.249262 -0.247909 -0.190518 -0.263282 -0.267526 0.049136 -0.133708 -0.530600 0.107462 0.182417 -0.733915 -0.021374 0.366652 0.467233 -0.480257 0.269898 -0.639068 -0.556973 0.503436 -0.534630 -0.538356 -0.513687 0.251654 0.242657 0.287707 0.224671 0.247306 0.221056 0.263949 0.283559 0.234225 0.251904 0.239898 0.211751 0.233104 0.295717 0.231241 0.246256 0.238862 0.00000 -9.28482805e-01 1.83791064e-02 1.37192388e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3600 0.0467 3.4871 4.2109 -106.9805 -146.5768 -146.2341 4.3908 11.2180 -0.7810 26.2833 -13.3130 -12.9703 4.3908 11.2180 -0.7810 -152.9260 18.9765 -64.2997 -3.9496 82.6019 -65.7172 -53.1254 7.8075 -10.9747 -9.6700 -6828.7822 -2333.2147 -1083.9622 93.3985 480.4259 -244.7740 6.4531 -1.7032 85.6137 -1762.3965 -1526.8972 -604.8052 40.7132 24.7445 -74.7354 0 -1567.8916512 9.683E-9 1.846E-5 19.5409775,-9.897893,-9.6430845,3.264485,8.3402996,-0.5806837 C01 [X(C17H17Cl1O6)] -0.9284828 0.0183791 1.3719239 @ -0.000003863 0.000001595 -0.000001284 0.000013778 -0.000009579 0.000002269 0.000019266 0.000016493 0.000027516 0.000009032 0.000027947 0.000001000 0.000014073 0.000011484 -0.000032901 0.000039386 0.000026180 0.000041532 -0.000050631 -0.000030322 0.000023222 -0.000030262 0.000046961 -0.000045694 0.000010127 -0.000002517 0.000018013 -0.000011817 -0.000011197 -0.000001720 -0.000011100 -0.000056606 -0.000010385 0.000002675 -0.000019557 0.000065656 -0.000002903 -0.000001339 -0.000004497 0.000014212 -0.000003763 0.000007517 -0.000012879 -0.000017586 -0.000012815 -0.000019390 0.000018857 0.000012082 -0.000024080 -0.000009206 -0.000003856 -0.000026539 -0.000016373 -0.000026734 0.000000640 0.000003403 0.000009353 0.000015961 0.000015662 -0.000006364 0.000036625 -0.000002535 -0.000018986 -0.000015838 -0.000015838 -0.000041995 -0.000014614 -0.000020937 -0.000016066 0.000020814 0.000056411 -0.000020326 -0.000001276 0.000000018 -0.000003181 -0.000001897 -0.000000649 -0.000004671 0.000003917 -0.000003147 -0.000005070 0.000000975 -0.000000161 0.000000361 -0.000003387 0.000002325 0.000000279 -0.000009083 -0.000003413 -0.000002747 0.000014212 -0.000004148 -0.000008564 0.000004940 0.000003522 0.000010637 0.000005144 -0.000001004 0.000001189 0.000003667 -0.000011560 -0.000002654 0.000007384 -0.000004907 -0.000006037 0.000013688 0.000000294 0.000007243 0.000003494 0.000006278 -0.000002985 0.000000703 0.000006642 0.000009219 -0.000000991 0.000001450 0.000009547 -0.000009367 0.000004113 0.000017744 -0.000004794 -0.000003292 0.000015151 335.6312999999998 AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000010097 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17ClO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.6312999999998 0 1 AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10270.inp" -scrdir="/scratch/" chk=000010097-Freq.chk nprocshared=24 mem=100GB #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 000010097 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 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 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 (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| 0.000305 0.000074 0.100871 0.027027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.315278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.9842517599 282 656 282 92 92 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 41 41 41 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 0 335.6312999999998 AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014871 0.000000 8.479744 5.605846 0.000000 6.292694 3.630262 4.582061 0.000000 4.628404 2.746093 4.843031 3.882350 0.000000 6.079716 4.884070 7.993064 3.452324 5.590955 0.000000 3.336434 4.957214 10.277186 6.705470 6.258698 4.679964 0.000000 4.480124 1.488210 4.279966 2.480733 2.460513 4.746634 6.052249 0.000000 5.353948 2.462835 3.724418 3.142568 3.717632 5.806933 7.198015 1.549083 0.000000 6.805161 3.830177 2.390201 3.135509 4.244524 6.382891 8.483717 2.539758 1.548389 0.000000 5.026863 2.419071 4.944888 1.269279 3.176780 3.313041 5.673760 1.559050 2.623402 3.219369 0.000000 5.034818 2.458815 3.778290 3.120565 1.263923 5.513694 6.743052 1.573601 2.595856 2.981154 2.541498 0.000000 5.524133 3.014031 4.925281 3.573749 4.988730 5.696551 7.074483 2.571894 1.542321 2.552658 3.076978 3.975532 0.000000 4.131954 2.360103 6.348614 2.493463 3.594723 2.526530 4.241323 2.419111 3.619962 4.550664 1.464554 3.404184 3.753715 0.000000 7.130275 4.236611 1.382371 3.545274 3.641713 6.855906 8.903512 2.906785 2.537024 1.506775 3.684720 2.480899 3.896959 5.038860 0.000000 2.760613 1.390302 6.588141 3.575743 3.284866 3.774529 3.743342 2.320858 3.501153 4.763327 2.326173 3.276148 3.710302 1.430209 5.211177 0.000000 6.412506 3.739768 2.448452 3.553111 2.398093 6.503806 8.185451 2.582278 2.913816 2.541409 3.441474 1.458188 4.416445 4.607016 1.378206 4.653277 0.000000 4.696933 3.676657 7.601658 3.326972 4.698555 1.388114 3.670739 3.846863 5.009648 5.857759 2.682920 4.699143 4.952862 1.436332 6.340481 2.451300 5.882149 0.000000 1.816185 2.443620 7.914523 4.893211 4.160388 4.266717 2.526158 3.662731 4.766755 6.112539 3.679322 4.443251 4.834645 2.503284 6.532402 1.401585 5.875890 2.885769 0.000000 4.176131 4.157249 8.762411 4.682734 5.314931 2.351297 2.341377 4.749201 5.944881 6.983536 3.876723 5.548218 5.827038 2.443668 7.447351 2.770026 6.868501 1.406632 2.459498 0.000000 2.879499 3.714131 8.927398 5.342940 5.116212 3.691207 1.388212 4.707771 5.875922 7.120162 4.288927 5.472772 5.805932 2.863962 7.558468 2.416011 6.895089 2.483586 1.425949 1.422001 0.000000 9.227793 6.506035 1.475148 5.501854 5.137323 8.794770 11.034418 5.238801 4.965024 3.772917 5.884444 4.335912 6.287085 7.237147 2.454370 7.459609 2.878581 8.437106 8.729949 9.564289 9.721747 0.000000 7.022961 5.326436 7.544904 3.015992 6.118575 1.481808 5.967421 4.860881 5.607279 5.925459 3.327845 5.747621 5.343969 3.094484 6.552187 4.475406 6.485428 2.487324 5.244566 3.652208 4.896164 8.448370 0.000000 3.127676 5.472385 11.019907 7.784285 6.999947 6.045976 1.477482 6.767826 7.761901 9.170504 6.656323 7.487284 7.565482 5.291470 9.637818 4.487445 8.937118 4.952711 3.112286 3.706677 2.519025 11.808003 7.245388 0.000000 5.179710 2.593888 3.910838 4.167460 3.798064 6.696635 7.487678 2.133547 1.109122 2.169314 3.522916 2.805645 2.167892 4.343074 2.817514 3.880940 3.071556 5.763531 4.979355 6.537879 6.242491 5.046873 6.626336 7.876237 0.000000 7.498608 4.626235 2.487225 4.142233 5.199186 7.347142 9.348342 3.496874 2.188636 1.105129 4.246469 3.948492 2.829002 5.521179 2.139527 5.645252 3.360631 6.824852 6.946170 7.923312 8.004784 3.943154 6.796042 9.940982 2.476573 0.000000 7.243528 4.246792 2.818068 2.512480 4.676544 5.827129 8.505765 2.872152 2.185116 1.106430 2.976810 3.455331 2.751689 4.372592 2.130780 4.905176 3.096304 5.523360 6.293542 6.769789 7.121883 4.156566 5.169249 9.320899 3.086085 1.782895 0.000000 6.020506 3.501352 5.164759 3.026772 5.329160 5.029616 7.056244 2.882364 2.199655 2.812686 2.795521 4.320616 1.105413 3.497477 4.187883 3.853004 4.748600 4.511715 5.021147 5.525207 5.764144 6.533580 4.467561 7.705876 3.099686 3.203231 2.554343 0.000000 4.695811 2.660031 5.845617 4.119647 5.096986 5.626158 6.312006 2.802910 2.192015 3.515560 3.338087 4.286095 1.103445 3.582570 4.718135 3.236506 5.004102 4.706034 4.132777 5.344770 5.132774 7.143036 5.492555 6.662679 2.517351 3.831665 3.776015 1.794270 0.000000 6.345768 3.971179 5.026045 4.469217 5.855647 6.719559 8.056595 3.525186 2.186227 2.804813 4.123333 4.777164 1.105164 4.856558 4.228841 4.768279 4.981308 6.028942 5.828130 6.887182 6.828749 6.451802 6.247892 8.447812 2.498663 2.630633 3.088627 1.786441 1.786006 0.000000 7.006772 4.577973 2.769018 4.372720 2.622838 7.171292 8.775834 3.559166 3.992427 3.546703 4.326581 2.165569 5.506022 5.404422 2.173293 5.432122 1.094036 6.593713 6.560159 7.528717 7.542268 2.598465 7.230214 9.539283 4.038463 4.263966 4.056277 5.834681 6.064516 6.048230 0.000000 5.038066 5.249137 9.718182 5.472448 6.285523 2.536850 2.492414 5.799111 6.980265 7.963935 4.812945 6.562363 6.791772 3.435477 8.430032 3.861633 7.853844 2.161716 3.436154 1.092007 2.160541 10.496792 3.883021 3.900710 7.609466 8.906218 7.669251 6.399867 6.312646 7.833557 8.478820 0.000000 8.958926 6.436343 2.132025 6.029857 4.917701 9.212563 11.003168 5.338206 5.122986 4.173939 6.204485 4.267904 6.543838 7.458598 2.781670 7.483753 2.871301 8.713265 8.665315 9.732544 9.740270 1.105376 9.017099 11.681784 4.983616 4.335338 4.772708 6.945988 7.291015 6.715609 2.379412 10.702292 0.000000 10.254431 7.491019 2.054531 6.310293 6.232977 9.663344 12.069362 6.196593 5.760874 4.438935 6.795533 5.397854 6.971612 8.190112 3.320194 8.458175 3.943421 9.375656 9.752312 10.545716 10.741584 1.098769 9.201593 12.843579 5.840327 4.390977 4.743385 7.184865 7.892044 7.002506 3.693549 11.466205 1.808336 0.000000 9.255019 6.561517 2.130468 5.182315 4.903129 8.327179 10.789751 5.257002 5.267940 4.127831 5.672485 4.236959 6.602578 6.993623 2.761133 7.353006 2.866089 8.079280 8.615467 9.226192 9.489910 1.105025 8.015322 11.668270 5.502142 4.530647 4.310001 6.719422 7.436698 6.918189 2.410868 10.099101 1.810946 1.809450 0.000000 6.967389 5.340478 7.801538 3.411690 6.591691 2.125987 5.977663 4.987539 5.512926 5.944157 3.579534 6.113849 4.950145 3.285425 6.797893 4.522144 6.872056 2.780993 5.242420 3.805065 4.933256 8.848241 1.106757 7.126315 6.521395 6.702860 5.202037 4.013786 5.022171 5.775658 7.723967 4.054709 9.413253 9.570503 8.536744 0.000000 7.991599 6.393385 8.298900 3.874808 6.990286 2.052447 6.626779 5.893228 6.640378 6.836011 4.341264 6.670179 6.385628 4.121263 7.396035 5.503606 7.332952 3.337275 6.188939 4.336575 5.683000 9.128401 1.099951 7.960900 7.677110 7.692158 6.003295 5.462726 6.568022 7.248501 8.005555 4.324149 9.757420 9.834693 8.611852 1.806491 0.000000 7.074687 4.976861 6.512265 2.069162 5.505657 2.141683 6.491099 4.236019 4.924351 5.037360 2.703115 5.008718 4.854165 2.956487 5.583069 4.369378 5.580384 2.832477 5.374450 4.183022 5.288361 7.393192 1.101951 7.741188 5.979573 5.928853 4.231248 3.992212 5.193280 5.736826 6.313824 4.613833 8.003963 8.123896 6.953274 1.813258 1.818891 0.000000 2.958316 5.216143 10.801296 7.676589 7.119677 6.180074 2.140801 6.551023 7.358035 8.821984 6.526361 7.443875 6.996047 5.226771 9.429769 4.347712 8.859487 5.039096 3.057357 3.941944 2.753459 11.694118 7.219311 1.103601 7.439398 9.504911 8.996691 7.179515 6.018774 7.796677 9.553759 4.262912 11.584122 12.696154 11.643745 6.946601 8.005780 7.697051 0.000000 2.755601 5.455619 10.971250 8.076238 6.735405 6.641813 2.136324 6.814823 7.847453 9.263126 6.897549 7.348780 7.828025 5.620742 9.596984 4.641595 8.794690 5.466153 3.246238 4.303694 2.987891 11.666748 7.876879 1.101167 7.836139 10.033211 9.522045 8.090343 6.938406 8.701586 9.309938 4.618562 11.441951 12.722763 11.543732 7.841999 8.631936 8.261121 1.805419 0.000000 4.214868 6.537019 12.056531 8.649406 8.007844 6.576865 2.042796 7.794707 8.796224 10.188871 7.574416 8.519987 8.534803 6.163388 10.674630 5.489622 9.972421 5.632985 4.143141 4.290280 3.329497 12.842581 7.805626 1.100648 8.947030 10.966308 10.286246 8.609085 7.626561 9.410446 10.563009 4.212763 12.736337 13.879084 12.667934 7.673934 8.418124 8.409227 1.808329 1.807684 0.000000 C17H17ClO6 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 0 335.6312999999998 AuxInfo=1/0/N:13,22,23,24,10,17,20,9,15,18,21,12,14,19,16,11,8,1,5,4,3,6,7,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41ClOOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s4s8;s5s8;s9;s11;s3s10;s2s14;s12s15;s6s14;s1s16;s18;s7s19s20;s3;s6;s7;s9;s10;s10;s13;s13;s13;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3870916 0.1376945 0.1171331 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= 16653 NPrTT= 84809 LenC2= 14148 LenP2D= 44115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1567.49248441167 -1566.67819432069 0.814290090978 -1567.39688336078 -0.718689040085 -1567.76019116740 -0.363307806619 -1567.84419147001 -0.084000302611 -1567.87765871227 -0.033467242259 -1567.88858213905 -0.010923426786 -1567.89066946436 -0.002087325304 -1567.89133007798 -0.000660613627 -1567.89143321012 -0.000103132131 -1567.89146065044 -0.000027440326 -1567.89146588925 -0.000005238811 -1567.89150679548 -0.000040906232 -1567.89150613921 0.000000656276 -1567.89150723440 -0.000001095194 -1567.89150736622 -0.000000131813 -1567.89150749448 -0.000000128260 -1567.89150750200 -0.000000007528 -1567.89150750227 -0.000000000263 -1567.89150750235 -0.000000000081 -1567.89150750234 0.000000000005 -1567.89150750 21 1.561500045947e+03 -8.248995063764e+03 2.836619258555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807743236. IVT= 266128 IEndB= 266128 NGot= 13421772800 MDV= 12625362017 LenX= 12625362017 LenY= 12625282052 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 13421772104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489402. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 8.34D+02 1.62D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 3.86D+02 3.26D+00. 123 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.07D+00 1.10D-01. 123 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 8.72D-04 3.35D-03. 100 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.52D-07 2.89D-05. 14 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.28D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 4.35D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.157 17.755 216.045 12.323 1.440 149.227 612.536 84.397 449.190 79.324 7.595 276.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3112S 2017-04-17T05:11:57.000+02:00 -100.71141 -18.82560 -18.81389 -18.80846 -18.79610 -18.76018 -18.75009 -9.99925 -9.99829 -9.99738 -9.99150 -9.99061 -9.98897 -9.98269 -9.97076 -9.96838 -9.95584 -9.93729 -9.93339 -9.93026 -9.91963 -9.91319 -9.91107 -9.89509 -9.19025 -7.01658 -7.00192 -7.00169 -1.00786 -1.00152 -0.98384 -0.97201 -0.95206 -0.94356 -0.81329 -0.78144 -0.77422 -0.72209 -0.71807 -0.69616 -0.68722 -0.67282 -0.64699 -0.63483 -0.62759 -0.58590 -0.57035 -0.54276 -0.54130 -0.51341 -0.49658 -0.48448 -0.47755 -0.47258 -0.46223 -0.45981 -0.44071 -0.43651 -0.42368 -0.42153 -0.41052 -0.40713 -0.39866 -0.39656 -0.38385 -0.38103 -0.37647 -0.37314 -0.36794 -0.36516 -0.36134 -0.35838 -0.34774 -0.34044 -0.33374 -0.32852 -0.32350 -0.31939 -0.31456 -0.31260 -0.30367 -0.30283 -0.29603 -0.28941 -0.27323 -0.26524 -0.24007 -0.22263 -0.21395 -0.20950 -0.20341 -0.19559 -0.09807 -0.08573 -0.04088 -0.03159 -0.00992 0.01098 0.02258 0.03148 0.04414 0.05660 0.07632 0.08467 0.09528 0.10089 0.10619 0.11221 0.11460 0.11760 0.12680 0.13939 0.14193 0.14674 0.15056 0.15330 0.15731 0.15932 0.16455 0.16797 0.16957 0.17438 0.17904 0.18369 0.18981 0.19828 0.20131 0.20329 0.20501 0.21516 0.21667 0.22132 0.22405 0.22599 0.22960 0.23323 0.24284 0.25095 0.25811 0.26799 0.26962 0.27907 0.28429 0.28718 0.29330 0.30397 0.30811 0.31300 0.32086 0.32236 0.32525 0.33929 0.34338 0.35141 0.35908 0.36386 0.37137 0.37763 0.38136 0.38838 0.39105 0.39945 0.40307 0.41103 0.41525 0.42504 0.43431 0.44036 0.45341 0.45755 0.46668 0.47282 0.47933 0.48605 0.50056 0.50295 0.51504 0.51949 0.53018 0.53506 0.54641 0.55610 0.56798 0.57588 0.58873 0.59965 0.60285 0.62947 0.65397 0.67596 0.68386 0.69847 0.70603 0.73272 0.74423 0.75661 0.76272 0.77244 0.77964 0.79742 0.80550 0.81526 0.81804 0.82835 0.84306 0.84793 0.85208 0.86109 0.88281 0.88779 0.89339 0.91264 0.93307 0.93621 0.94804 0.97042 0.97312 0.98812 1.00257 1.01335 1.01820 1.02222 1.04319 1.04998 1.06223 1.06383 1.07545 1.07800 1.08342 1.09652 1.10816 1.11249 1.13266 1.14403 1.15781 1.16100 1.16875 1.20068 1.20945 1.21847 1.24343 1.26453 1.28988 1.30884 1.32161 1.35168 1.37748 1.47520 1.69348 1.71564 1.76739 1.78667 1.78813 1.87363 5.88096 5.90858 5.95940 8.86968 22.26138 22.39793 22.49340 22.49969 22.51745 22.53041 22.54092 22.55535 22.56107 22.60290 22.63818 22.65424 22.67039 22.69099 22.70047 22.72303 22.78194 41.52089 41.52966 41.55286 41.56164 41.58267 41.60387 217.77772 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 Cl O O 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 H -0.000729 -0.250117 -0.249329 -0.248025 -0.190495 -0.263311 -0.267526 0.049092 -0.133177 -0.530585 0.107649 0.182258 -0.734098 -0.021513 0.366779 0.467238 -0.480351 0.270018 -0.638689 -0.556856 0.503263 -0.534608 -0.538284 -0.513806 0.251528 0.242607 0.287633 0.224648 0.247317 0.221053 0.263974 0.283550 0.234216 0.251902 0.239879 0.211730 0.233073 0.295705 0.231260 0.246255 0.238873 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 Cl O O O O O O C C C C C C C C C C C C C C C C C -0.000729 -0.250117 -0.249329 -0.248025 -0.190495 -0.263311 -0.267526 0.049092 0.118351 -0.000345 0.107649 0.182258 -0.041080 -0.021513 0.366779 0.467238 -0.216376 0.270018 -0.638689 -0.273306 0.503263 0.191390 0.202224 0.202582 0.00000 9.34213352e-01 7.62023097e-03 1.36781165e+00 3.31156926e+02 1.77552996e+01 2.16045360e+02 1.23231354e+01 1.44036078e+00 1.49226996e+02 -9.1967 -5.9380 -0.0009 -0.0009 -0.0008 2.5137 20.8643 27.8374 32.9405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7617 27.8094 32.8354 49.8895 66.5827 89.8977 103.1601 120.9102 126.2250 136.4568 149.4503 159.1987 187.8645 191.5794 199.6512 200.7262 215.5277 225.1241 237.2858 239.1316 253.5216 260.0292 272.3242 298.3715 332.4082 345.7669 355.3020 359.8324 394.6982 414.3561 433.7018 473.6415 480.8295 518.6907 547.6750 572.3043 576.2109 592.4636 601.7793 610.7252 632.2582 666.4220 696.6953 705.2859 758.1312 772.6019 823.0512 859.6506 861.3892 866.2521 893.0434 898.0016 917.2836 934.2486 954.4582 969.5353 997.0084 1027.8516 1044.4948 1073.8686 1103.9680 1105.6435 1107.4686 1113.8073 1122.4283 1147.3186 1150.3353 1159.5344 1172.1533 1175.4288 1197.8048 1211.6890 1224.9898 1245.7753 1286.7840 1305.2694 1324.4250 1334.7769 1354.8184 1373.6810 1390.3692 1396.3639 1431.0594 1432.7868 1438.0991 1449.8194 1458.4227 1459.7599 1466.2699 1467.1242 1470.1440 1475.6381 1476.3456 1481.1990 1488.2902 1534.1078 1583.7692 1594.4006 1617.3153 1619.0773 2973.9670 2982.9903 2985.0048 2989.2583 2999.2484 3001.6533 3059.9958 3077.4136 3081.2469 3082.5107 3093.5612 3111.5596 3128.4541 3131.3756 3142.7187 3163.6983 3191.8779 3.7848 4.8392 5.2517 5.2566 5.1673 2.6423 3.0837 5.4784 3.9658 2.8266 3.9408 2.5326 2.6456 2.4089 2.2569 1.8972 1.1466 2.9671 1.4950 3.6033 4.2048 4.2949 4.7247 4.5692 9.0829 6.6345 8.8815 9.2802 4.4940 3.9197 4.6849 4.4491 4.9870 5.3184 3.8877 5.8259 4.8913 7.5773 4.7435 5.3733 8.1765 7.3437 6.7942 4.7724 5.6383 5.3694 6.2526 2.1049 1.6781 2.3282 5.6159 2.2376 2.4649 6.3529 5.6980 3.9951 2.4069 3.5489 5.3521 5.6464 1.2564 1.6976 2.6119 1.4199 1.2445 1.4851 1.4960 1.6016 2.3119 2.0427 2.9801 2.4628 1.7774 3.0597 1.4375 4.5697 1.4938 1.4881 6.6026 2.3473 1.2681 4.4909 1.5647 1.2322 1.0936 1.3166 1.0776 1.0721 1.0541 1.0493 1.0543 2.7765 1.0642 1.0542 1.0668 7.9516 10.3170 9.5600 7.7680 8.1465 1.0322 1.0315 1.0368 1.0811 1.0293 1.0621 1.1002 1.0995 1.1047 1.1031 1.0996 1.1044 1.1051 1.1035 1.1018 1.0913 1.0916 0.0010 0.0022 0.0033 0.0077 0.0135 0.0126 0.0193 0.0472 0.0372 0.0310 0.0519 0.0378 0.0550 0.0521 0.0530 0.0450 0.0314 0.0886 0.0496 0.1214 0.1592 0.1711 0.2064 0.2397 0.5913 0.4673 0.6606 0.7080 0.4125 0.3965 0.5192 0.5881 0.6793 0.8430 0.6870 1.1243 0.9568 1.5671 1.0121 1.1808 1.9258 1.9216 1.9430 1.3987 1.9094 1.8884 2.4956 0.9165 0.7336 1.0293 2.6389 1.0631 1.2219 3.2670 3.0584 2.2126 1.4096 2.2090 3.4402 3.8364 0.9022 1.2227 1.8874 1.0378 0.9238 1.1518 1.1664 1.2687 1.8715 1.6628 2.5192 2.1304 1.5715 2.7978 1.4024 4.5871 1.5438 1.5620 7.1405 2.6097 1.4443 5.1592 1.8880 1.4904 1.3325 1.6306 1.3504 1.3460 1.3352 1.3307 1.3425 3.5621 1.3666 1.3627 1.3923 11.0259 15.2471 14.3187 11.9716 12.5822 5.3791 5.4080 5.4430 5.6915 5.4553 5.6382 6.0699 6.1350 6.1796 6.1755 6.2003 6.3000 6.3725 6.3755 6.4116 6.4352 6.5522 6.6808 2.3912 0.9789 1.8208 3.1751 4.3468 0.4233 0.1827 5.7267 3.1222 0.3895 0.5894 1.1558 6.5257 6.7780 1.4320 0.7757 1.2630 0.4936 2.2950 3.1749 6.3400 10.3822 2.5111 0.9447 2.7039 7.2092 1.2659 2.6312 13.1989 2.9078 3.9527 22.9974 1.5933 6.7440 6.0325 6.4002 2.6602 4.9556 26.0759 35.8797 11.0212 16.3786 5.1597 16.0006 6.9130 16.5391 41.5981 31.4931 25.9448 29.5369 8.9906 3.4468 16.0994 21.5901 152.5540 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