Gaussian 09 GINC-KIMIK2068 CBGUSER 000130756 EM64L-G09RevD.01 17-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 287.63309999999984 0 1 AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8922.inp" -scrdir="/scratch/" chk=000130756.chk nprocshared=4 mem=3GB #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 000130756 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 35 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 1 1 1 1 1 1 1 1 34.9688527 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 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 1 1 1 1 1 1 1 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 18 18 18 19 19 21 21 21 5 6 18 46 19 45 6 7 22 9 23 8 24 25 10 26 27 13 28 29 11 30 31 12 32 33 14 34 35 16 15 36 37 38 39 40 17 20 19 20 41 21 42 43 44 1.7848 1.4333 1.4335 1.4278 0.9727 1.4293 0.9724 1.5011 1.4975 1.0812 1.481 1.0824 1.5288 1.0969 1.0963 1.5299 1.0969 1.0963 1.4693 1.0957 1.0946 1.5303 1.0949 1.0967 1.5313 1.0971 1.0972 1.5294 1.0972 1.0973 1.2008 1.5211 1.0961 1.096 1.0947 1.0945 1.0944 1.3717 1.2007 1.5369 1.4709 1.097 1.5279 1.0975 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 18 19 2 2 6 6 7 2 2 5 5 9 5 5 5 8 8 24 7 7 7 10 10 26 6 6 6 13 13 28 8 8 8 11 11 30 10 10 10 12 12 32 11 11 11 14 14 34 12 12 12 15 15 36 14 14 14 38 38 39 3 3 3 19 19 20 4 4 4 18 18 21 1 1 1 19 19 43 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 46 45 7 22 7 22 22 9 23 9 23 23 8 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 19 20 41 20 41 41 18 21 42 21 42 42 19 43 44 43 44 44 107.6294 107.3048 114.5404 116.1644 120.9585 120.424 114.0551 114.5623 118.0229 120.9658 119.3286 113.9895 111.7783 110.5873 108.9257 108.8011 109.87 106.7517 111.4204 109.6768 109.0041 109.4423 109.9556 107.2478 106.0137 111.8913 110.2619 110.1642 110.8271 107.7165 111.215 111.0286 109.6145 108.0078 109.5207 107.3584 113.4411 109.3666 109.0982 109.142 108.8053 106.771 113.4197 109.0616 108.9425 109.0789 109.3751 106.747 111.3718 109.7129 109.8217 109.2344 109.3129 107.2947 110.9917 110.237 111.0274 108.0894 108.3162 108.073 109.0897 109.4469 107.6035 113.3553 108.5927 108.5912 108.646 109.7346 107.984 112.6017 107.8522 109.896 110.5587 106.0761 106.7239 112.037 111.8635 109.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 A83 A84 A85 A86 9 13 16 17 9 13 16 17 13 16 17 20 13 16 17 20 16 17 20 18 16 17 20 18 8 8 11 11 8 8 11 11 -1 -1 -1 -1 -2 -2 -2 -2 179.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9405 179.9612 179.9399 179.9964 180.005 180.123 179.96 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 46 46 46 45 45 45 7 7 22 22 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 3 3 3 20 20 20 41 41 41 4 4 4 18 18 18 42 42 42 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 19 19 19 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 19 20 41 18 21 42 9 23 9 23 8 24 25 8 24 25 8 24 25 13 28 29 13 28 29 13 28 29 10 26 27 10 26 27 10 26 27 11 30 31 11 30 31 11 30 31 3 19 41 3 19 41 3 19 41 12 32 33 12 32 33 12 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 4 21 42 4 21 42 4 21 42 1 43 44 1 43 44 1 43 44 173.9062 -61.5474 56.2754 179.8022 -56.6956 63.0778 -156.9235 -5.1626 -2.2991 149.4618 150.0004 28.6142 -88.4041 83.4062 -37.98 -154.9983 -72.7225 165.8913 48.8731 140.2243 20.1038 -99.759 73.6298 -46.4908 -166.3535 -79.5298 160.3496 40.4869 58.3548 -62.9785 179.8792 -179.2318 59.435 -57.7074 -62.6943 175.9725 58.8301 178.4452 -61.256 57.1898 -60.0851 60.2137 178.6595 57.4754 177.7743 -63.78 120.5944 -117.3219 3.3772 -118.2287 3.855 124.5541 0.9489 123.0326 -116.2683 -177.0562 60.8538 -55.5934 60.8754 -61.2146 -177.6618 -55.746 -177.836 65.7168 176.9716 55.1992 -60.9625 -60.8135 177.414 61.2524 55.3451 -66.4274 177.4109 179.4782 58.4141 -59.2854 -58.759 -179.8231 62.4774 57.6534 -63.4108 178.8897 60.4071 -179.8632 -60.131 -178.2493 -58.5197 61.2125 -61.1257 58.604 178.3361 -173.4684 64.7632 -56.6596 64.3103 -57.4581 -178.8809 -56.4635 -178.2318 60.3454 77.8559 -164.0531 -40.9369 -160.995 -42.904 80.2122 -40.7427 77.3483 -159.5355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 276 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 46 46 46 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= 16290 NPrTT= 80715 LenC2= 13677 LenP2D= 41635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.27D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00260 0.00307 0.00344 0.00361 0.00381 0.00396 0.00482 0.00498 0.00603 0.00652 0.01052 0.01270 0.02171 0.02279 0.02500 0.02589 0.03021 0.03377 0.03435 0.03482 0.03526 0.03536 0.03681 0.03828 0.03905 0.04321 0.04402 0.04492 0.04745 0.04805 0.04821 0.04850 0.04904 0.04921 0.04985 0.05109 0.05192 0.05620 0.05683 0.06084 0.06402 0.06790 0.07239 0.07301 0.08117 0.08330 0.08364 0.08422 0.08456 0.08499 0.08678 0.08971 0.10096 0.12151 0.12239 0.12253 0.12293 0.12314 0.12433 0.12990 0.13556 0.14376 0.14673 0.15549 0.15889 0.15936 0.15979 0.16007 0.16036 0.16233 0.16724 0.17033 0.17315 0.19187 0.19688 0.21014 0.21350 0.21656 0.21897 0.21916 0.22076 0.22425 0.22740 0.23803 0.27187 0.29184 0.29320 0.29393 0.29453 0.29506 0.29750 0.30082 0.30521 0.31445 0.31637 0.32686 0.32892 0.33929 0.33986 0.33998 0.34002 0.34012 0.34025 0.34038 0.34064 0.34072 0.34102 0.34118 0.34153 0.34168 0.34205 0.34261 0.34283 0.34292 0.34331 0.34426 0.34455 0.34548 0.35074 0.35697 0.35779 0.35933 0.37027 0.40358 0.43272 0.51171 0.52707 0.52993 0.91571 1.04445 7.45386 RFO step: Lambda=-8.63193787D-08. 1 2 3 0.00100773 0.00000111 0.00000000 0.00000043 0.00000022 0.00000022 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 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.58968 2.88802 2.84711 2.80086 1.87223 2.76352 1.87693 2.82478 2.86983 2.07727 2.89785 2.07665 2.93377 2.09164 2.09265 2.92304 2.09621 2.09498 2.77756 2.09353 2.09240 2.92090 2.09506 2.09809 2.91980 2.09890 2.09899 2.92205 2.09829 2.09663 2.34667 2.91833 2.09952 2.09720 2.09158 2.09062 2.08931 2.59119 2.34651 2.93238 2.77799 2.09912 2.88886 2.09590 2.07522 2.07737 1.89791 1.88481 2.04726 1.94903 2.12139 2.03310 2.03896 2.02331 1.98463 2.11068 2.05769 2.01528 1.95937 1.88928 1.90989 1.91623 1.91907 1.86751 2.00148 1.90367 1.89290 1.89955 1.90347 1.85742 1.93332 1.89010 1.92111 1.92064 1.93458 1.86229 1.96401 1.91625 1.91203 1.89584 1.91133 1.86150 1.98257 1.90092 1.90794 1.90253 1.90996 1.85562 1.97471 1.91036 1.91119 1.90408 1.90241 1.85741 1.97157 1.90149 1.90701 1.91008 1.91813 1.85162 1.93399 1.94504 1.93045 1.87852 1.88633 1.88738 1.82110 1.96461 1.92630 1.99499 1.85816 1.89514 1.84513 1.96196 1.93723 1.94906 1.85942 1.90795 1.89381 1.85523 1.83670 1.95123 1.96103 1.95780 3.06579 3.12582 3.12472 3.10907 3.16175 3.16427 3.15237 3.12509 -3.04551 -0.87272 1.24773 -3.02871 -0.89805 1.24503 -2.61811 0.03804 0.06684 2.72299 2.53611 0.41818 -1.61127 1.32066 -0.79727 -2.82672 -1.36285 2.80241 0.77296 2.61869 0.51098 -1.51882 1.38718 -0.72053 -2.75033 -1.28007 2.89541 0.86561 1.03222 -1.10285 -3.11896 3.13462 0.99955 -1.01656 -1.09838 3.04974 1.03362 3.10868 -1.06068 0.97808 -1.03720 1.07662 3.11538 0.98242 3.09625 -1.14818 1.90321 -2.26064 -0.21996 -2.33891 -0.21957 1.82111 -0.23664 1.88269 -2.35981 3.09868 0.97478 -1.04590 0.97323 -1.15067 3.11184 -1.05351 3.10578 1.08510 3.12950 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-0.00004 -0.00002 -0.00009 -0.00002 0.00004 0.00001 0.00004 0.00004 0.00006 0.00019 0.00007 -0.00003 -0.00016 -0.00013 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00006 0.00006 -0.00002 0.00002 0.00020 -0.00002 -0.00017 -0.00001 -0.00002 -0.00008 0.00007 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00009 0.00000 0.00008 -0.00013 -0.00009 -0.00004 -0.00011 0.00018 0.00000 0.00003 -0.00006 -0.00013 -0.00004 -0.00027 0.00000 0.00086 0.00005 0.00053 -0.00154 -0.00164 -0.00161 -0.00050 -0.00052 -0.00063 0.00022 0.00032 0.00024 0.00034 -0.00022 -0.00025 -0.00033 -0.00029 -0.00032 -0.00040 -0.00031 -0.00034 -0.00042 0.00126 0.00115 0.00115 0.00119 0.00107 0.00108 0.00112 0.00100 0.00101 0.00049 0.00056 0.00050 0.00058 0.00065 0.00059 0.00055 0.00062 0.00056 -0.00034 -0.00037 -0.00037 -0.00043 -0.00045 -0.00045 -0.00035 -0.00038 -0.00038 -0.00076 -0.00071 -0.00113 -0.00084 -0.00078 -0.00121 -0.00120 -0.00114 -0.00157 -0.00112 -0.00116 -0.00113 -0.00108 -0.00112 -0.00109 -0.00110 -0.00114 -0.00111 0.00018 0.00013 0.00018 0.00018 0.00013 0.00018 0.00018 0.00013 0.00017 0.00022 0.00017 0.00012 0.00026 0.00022 0.00016 0.00023 0.00019 0.00013 -0.00002 -0.00005 0.00008 -0.00001 -0.00004 0.00009 0.00006 0.00003 0.00016 -0.00068 -0.00065 -0.00054 -0.00055 -0.00052 -0.00041 -0.00059 -0.00056 -0.00046 0.00034 0.00034 0.00053 0.00032 0.00032 0.00051 0.00033 0.00033 0.00052 3.58995 2.88818 2.84716 2.80095 1.87221 2.76341 1.87690 2.82481 2.86973 2.07728 2.89764 2.07665 2.93384 2.09163 2.09265 2.92308 2.09621 2.09495 2.77764 2.09352 2.09242 2.92094 2.09507 2.09807 2.91984 2.09889 2.09898 2.92208 2.09828 2.09664 2.34663 2.91837 2.09948 2.09717 2.09159 2.09062 2.08934 2.59119 2.34647 2.93221 2.77804 2.09911 2.88889 2.09591 2.07522 2.07737 1.89789 1.88489 2.04742 1.94886 2.12146 2.03305 2.03895 2.02333 1.98447 2.11069 2.05765 2.01535 1.95923 1.88941 1.90994 1.91626 1.91903 1.86749 2.00139 1.90365 1.89294 1.89956 1.90351 1.85747 1.93338 1.89029 1.92118 1.92060 1.93442 1.86216 1.96404 1.91620 1.91203 1.89583 1.91133 1.86153 1.98253 1.90091 1.90796 1.90259 1.90996 1.85559 1.97474 1.91037 1.91116 1.90409 1.90240 1.85738 1.97155 1.90148 1.90700 1.91014 1.91807 1.85168 1.93398 1.94507 1.93065 1.87850 1.88616 1.88736 1.82109 1.96453 1.92637 1.99496 1.85820 1.89517 1.84513 1.96194 1.93732 1.94905 1.85950 1.90783 1.89372 1.85520 1.83659 1.95140 1.96102 1.95784 3.06573 3.12568 3.12469 3.10880 3.16176 3.16513 3.15242 3.12562 -3.04705 -0.87437 1.24612 -3.02921 -0.89857 1.24440 -2.61789 0.03836 0.06708 2.72334 2.53589 0.41794 -1.61160 1.32036 -0.79759 -2.82712 -1.36316 2.80207 0.77254 2.61995 0.51213 -1.51767 1.38837 -0.71946 -2.74925 -1.27895 2.89641 0.86662 1.03271 -1.10229 -3.11846 3.13520 1.00020 -1.01597 -1.09783 3.05036 1.03419 3.10834 -1.06105 0.97771 -1.03763 1.07617 3.11493 0.98207 3.09587 -1.14855 1.90244 -2.26135 -0.22109 -2.33975 -0.22035 1.81990 -0.23784 1.88155 -2.36138 3.09755 0.97362 -1.04703 0.97215 -1.15179 3.11075 -1.05461 3.10464 1.08399 3.12968 1.00224 -1.02766 -1.03050 3.12524 1.09534 0.99219 -1.13526 3.11803 3.12236 0.99572 -1.02005 -1.02987 3.12668 1.11090 0.99162 -1.13502 3.13239 1.03373 3.12509 -1.05777 -3.12769 -1.03633 1.06400 -1.10085 0.99051 3.09084 -2.94815 1.19615 -0.88585 1.18196 -0.95693 -3.03893 -0.91030 -3.04919 1.15200 1.11017 -3.13257 -0.91305 -3.10246 -1.06202 1.15750 -1.04930 0.99114 -3.07253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.005403 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 18 18 18 19 19 21 21 21 5 6 18 46 19 45 6 7 22 9 23 8 24 25 10 26 27 13 28 29 11 30 31 12 32 33 14 34 35 16 15 36 37 38 39 40 17 20 19 20 41 21 42 43 44 1.8996 1.5283 1.5066 1.4822 0.9907 1.4624 0.9932 1.4948 1.5186 1.0992 1.5335 1.0989 1.5525 1.1068 1.1074 1.5468 1.1093 1.1086 1.4698 1.1078 1.1073 1.5457 1.1087 1.1103 1.5451 1.1107 1.1107 1.5463 1.1104 1.1095 1.2418 1.5443 1.111 1.1098 1.1068 1.1063 1.1056 1.3712 1.2417 1.5518 1.47 1.1108 1.5287 1.1091 1.0982 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 18 19 2 2 6 6 7 2 2 5 5 9 5 5 5 8 8 24 7 7 7 10 10 26 6 6 6 13 13 28 8 8 8 11 11 30 10 10 10 12 12 32 11 11 11 14 14 34 12 12 12 15 15 36 14 14 14 38 38 39 3 3 3 19 19 20 4 4 4 18 18 21 1 1 1 19 19 43 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 46 45 7 22 7 22 22 9 23 9 23 23 8 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 19 20 41 20 41 41 18 21 42 21 42 42 19 43 44 43 44 44 108.7421 107.9915 117.2993 111.671 121.5467 116.4882 116.8239 115.9269 113.7109 120.9331 117.8971 115.467 112.2633 108.248 109.4287 109.792 109.9545 107.0003 114.6764 109.0725 108.4552 108.8362 109.061 106.4226 110.771 108.2946 110.0713 110.0443 110.843 106.7016 112.5295 109.7928 109.5513 108.6238 109.5112 106.6564 113.5928 108.9148 109.3167 109.007 109.4327 106.3192 113.1423 109.4555 109.5029 109.0956 108.9998 106.422 112.9625 108.9474 109.2639 109.4397 109.901 106.0902 110.8097 111.4428 110.6069 107.6312 108.0788 108.1386 104.3416 112.564 110.3688 114.3047 106.465 108.5837 105.7184 112.4123 110.9951 111.6727 106.5369 109.3177 108.5072 106.2971 105.235 111.797 112.3586 112.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 A82 A83 A84 A85 9 13 16 17 9 13 16 13 16 17 20 13 16 17 16 17 20 18 16 17 20 8 8 11 11 8 8 11 -1 -1 -1 -1 -2 -2 -2 175.6567 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.096 179.0335 178.1364 181.1552 181.2993 180.6174 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 46 46 46 45 45 45 7 7 22 22 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 3 3 3 20 20 20 41 41 41 4 4 4 18 18 18 42 42 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 19 19 19 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 19 20 41 18 21 42 9 23 9 23 8 24 25 8 24 25 8 24 25 13 28 29 13 28 29 13 28 29 10 26 27 10 26 27 10 26 27 11 30 31 11 30 31 11 30 31 3 19 41 3 19 41 3 19 41 12 32 33 12 32 33 12 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 4 21 42 4 21 42 4 21 42 1 43 44 1 43 44 1 43 -174.4946 -50.0034 71.4899 -173.5321 -51.4545 71.335 -150.0066 2.1794 3.8299 156.0159 145.3083 23.9602 -92.3189 75.6681 -45.6799 -161.959 -78.0855 160.5665 44.2874 150.0399 29.2772 -87.022 79.4794 -41.2834 -157.5826 -73.3424 165.8949 49.5957 59.1418 -63.1886 -178.7034 179.6006 57.2702 -58.2445 -62.9326 174.737 59.2223 178.1142 -60.7725 56.0397 -59.4275 61.6857 178.498 56.2887 177.4019 -65.7858 109.0458 -129.5253 -12.6029 -134.0094 -12.5805 104.3419 -13.5585 107.8704 -135.2072 177.5412 55.8508 -59.9255 55.762 -65.9285 178.2952 -60.3616 177.948 62.1717 179.3072 57.4167 -58.8909 -59.0537 179.0558 62.7483 56.838 -65.0526 178.6399 178.8858 57.0409 -58.4513 -59.0222 179.1329 63.6407 56.8021 -65.0428 179.465 59.2297 179.0573 -60.6105 -179.2028 -59.3752 60.957 -63.0773 56.7504 177.0826 -168.8777 68.5713 -50.7247 67.7526 -54.7983 -174.0944 -52.1223 -174.6733 66.0307 63.5887 -179.5025 -52.3443 -177.7762 -60.8674 66.2908 -60.1396 56.7691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 287.63309999999984 AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.729576 0.000000 4.417948 9.266500 0.000000 3.257616 8.780044 3.652538 0.000000 9.842468 1.433309 8.370868 7.625319 0.000000 9.790276 1.433456 7.969287 7.853137 1.501053 0.000000 10.650381 2.465737 8.905388 8.101089 1.497511 2.609284 0.000000 9.977934 3.741260 7.961604 7.188589 2.505673 3.361618 1.528756 0.000000 8.874527 2.452155 7.316098 7.362803 2.595019 1.480991 3.932422 4.485109 0.000000 8.844429 4.403175 7.330767 5.968607 2.978252 4.000752 2.527069 1.529914 4.759847 0.000000 8.442252 5.815058 6.684768 5.325884 4.402594 5.202981 3.885825 2.525241 5.829837 1.530290 0.000000 7.569912 6.809101 6.490307 4.381725 5.380613 6.239719 5.085073 3.906778 6.626530 2.559515 1.531316 0.000000 7.582289 3.561731 5.877413 5.993420 3.113696 2.356454 4.261623 4.315133 1.469330 4.277519 5.045368 5.694440 0.000000 7.606964 8.217357 6.368123 4.364550 6.793007 7.541315 6.409242 5.081340 7.893298 3.927730 2.558438 1.529376 6.833672 0.000000 7.075346 9.262122 6.658163 4.022715 7.846325 8.633792 7.602905 6.390315 8.830063 5.078596 3.900049 2.519584 7.716126 1.521112 0.000000 6.582174 4.619567 4.715954 4.917175 3.913347 3.391272 4.853971 4.537814 2.670145 4.234332 4.655856 5.122035 1.200815 6.094127 6.904264 0.000000 5.538776 5.894869 3.423042 3.780436 5.025375 4.671141 5.765960 5.134195 4.041816 4.585463 4.569055 4.762223 2.572487 5.452695 6.133929 1.371673 0.000000 4.102083 8.464858 1.427781 2.410316 7.442865 7.260531 7.930235 6.955222 6.713399 6.150445 5.485263 5.148997 5.244073 5.105660 5.367793 4.043260 2.671590 0.000000 2.726807 9.175513 2.415802 1.429260 8.130006 8.098692 8.697151 7.792340 7.456795 6.757483 6.126346 5.431312 6.020527 5.354523 5.190154 4.861562 3.571796 1.536941 0.000000 4.762494 7.040728 2.366535 2.951776 6.085906 5.825913 6.693884 5.873218 5.242508 5.178505 4.822506 4.758242 3.773180 5.130822 5.648357 2.572366 1.200695 1.470895 2.513588 0.000000 1.784850 9.238636 2.983465 2.419094 8.356962 8.201313 9.154715 8.465219 7.317227 7.462171 7.100144 6.460603 5.961151 6.627071 6.434173 4.902159 3.797807 2.549836 1.527898 3.015492 0.000000 9.175880 2.142400 8.162114 7.013120 1.081153 2.250705 2.175160 2.904233 2.831095 2.800785 4.246368 4.944399 3.114522 6.427646 7.319132 3.778565 4.798747 7.130476 7.630471 5.810805 7.798460 0.000000 10.259800 2.164315 7.977735 8.244059 2.239718 1.082383 2.823930 3.363999 2.160635 4.297822 5.327676 6.529065 2.806606 7.709072 8.918630 3.701441 4.886417 7.382754 8.388517 5.989950 8.592778 3.150367 0.000000 11.521356 2.558677 9.487975 9.000535 2.144976 2.771047 1.096897 2.149686 4.237176 3.467373 4.669665 5.992121 4.753694 7.223865 8.499345 5.439412 6.410012 8.618296 9.502622 7.365044 9.963142 3.065294 2.649969 0.000000 11.113615 2.948684 9.687968 8.520568 2.123530 3.470437 1.096303 2.162930 4.714414 2.792201 4.193339 5.228553 5.094252 6.595151 7.693945 5.673593 6.544537 8.621109 9.257353 7.431333 9.717534 2.442287 3.829983 1.760188 0.000000 9.713108 3.879077 7.289855 7.010725 2.777803 3.125858 2.160924 1.096913 4.152787 2.158945 2.762213 4.207055 3.847996 5.226842 6.598640 4.001189 4.571780 6.420374 7.425606 5.317307 8.103464 3.322744 2.865306 2.474676 3.067668 0.000000 10.791644 4.555960 8.655779 7.862332 3.442584 4.311127 2.151858 1.096302 5.523333 2.165034 2.749033 4.170728 5.382428 5.162858 6.534763 5.559263 6.052186 7.652104 8.511076 6.687696 9.304488 3.872943 4.178337 2.452940 2.476170 1.765848 0.000000 8.850946 2.533990 7.840054 7.523335 2.823827 2.145713 4.303952 5.026010 1.095742 5.111669 6.288797 6.921099 2.114133 8.268672 9.076088 3.216922 4.538004 7.165247 7.709585 5.713584 7.425684 2.749438 3.054901 4.722658 4.881310 4.893732 6.076779 0.000000 9.366258 3.039687 7.589324 8.077449 3.494208 2.124699 4.728307 5.298688 1.094617 5.727375 6.727438 7.582843 2.121513 8.782517 9.750183 3.226155 4.548246 7.177679 8.006389 5.725121 7.782844 3.874285 2.403821 4.828345 5.564583 4.830350 6.283955 1.768847 0.000000 8.025138 4.059155 6.727341 5.351591 2.654175 3.528814 2.797642 2.177498 3.995635 1.094867 2.139263 2.788219 3.394111 4.221240 5.205402 3.329432 3.756081 5.546920 6.086432 4.453459 6.627011 2.238735 4.004030 3.794536 3.182627 2.509694 3.080070 4.268212 5.010425 0.000000 9.316151 4.658685 8.212843 6.450960 3.293136 4.573789 2.744651 2.160990 5.371975 1.096705 2.160123 2.772565 5.047092 4.189956 5.167907 5.089214 5.468350 6.961078 7.395502 6.039958 8.065547 2.938462 4.999167 3.742774 2.558665 3.065235 2.520204 5.543836 6.391841 1.765779 0.000000 8.100496 5.917072 5.846527 5.052106 4.573061 5.064598 4.190214 2.767483 5.583255 2.158479 1.097145 2.156498 4.651004 2.805330 4.202378 4.126682 3.910220 4.762865 5.623897 4.105274 6.639065 4.547354 5.041713 4.846935 4.737657 2.550647 3.095008 6.186775 6.371685 2.470233 3.064038 0.000000 9.407145 6.342529 7.500401 6.226194 4.971161 5.832672 4.141614 2.721335 6.637936 2.155042 1.097154 2.152172 5.964705 2.757696 4.175058 5.642171 5.574095 6.352382 7.032308 5.786558 8.093877 4.943505 5.842025 4.782296 4.340566 3.053607 2.486441 7.136834 7.501375 3.046163 2.519963 1.761290 0.000000 8.129827 6.944837 7.480176 5.037318 5.530315 6.592463 5.165899 4.168631 7.052534 2.761639 2.155482 1.097168 6.271778 2.154004 2.742829 5.833180 5.610303 6.103794 6.221487 5.684460 7.158157 4.994103 6.982226 6.124764 5.076309 4.713583 4.342535 7.219142 8.069991 3.091254 2.521426 3.058917 2.514965 0.000000 6.580761 6.615725 5.798034 3.477754 5.231864 5.972405 5.248505 4.225745 6.122733 2.804499 2.154044 1.097295 5.084382 2.157898 2.738677 4.420168 3.980630 4.406397 4.558195 3.960778 5.466426 4.670498 6.364498 6.211612 5.468681 4.420927 4.731867 6.344087 7.079044 2.585772 3.115027 2.483346 3.054900 1.761148 0.000000 7.251941 8.328593 5.501806 4.048420 6.941401 7.485732 6.626351 5.227888 7.756922 4.236721 2.794485 2.161338 6.591698 1.096120 2.147976 5.742871 4.953502 4.343436 4.794363 4.497564 6.161238 6.669192 7.549931 7.365743 6.979992 5.141058 5.367451 8.237409 8.556891 4.432030 4.741321 2.594488 3.077182 3.062225 2.510360 0.000000 8.679662 8.595086 7.258694 5.445751 7.171768 7.993475 6.565171 5.188064 8.513384 4.211976 2.802866 2.162652 7.549283 1.096025 2.148910 6.893850 6.342182 6.063026 6.397592 6.075269 7.701636 6.900403 8.083704 7.298076 6.679235 5.403111 5.034992 8.930377 9.397431 4.746831 4.374734 3.160194 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AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.036968 0.000000 4.626652 9.603732 0.000000 3.184042 9.165304 3.656500 0.000000 10.097223 1.528277 8.621642 7.950936 0.000000 9.927311 1.506627 8.176982 8.060814 1.494810 0.000000 10.837403 2.602083 8.995550 8.363379 1.518646 2.629854 0.000000 10.086087 3.873075 7.903402 7.395033 2.550093 3.335670 1.552485 0.000000 8.907391 2.577164 7.532023 7.451613 2.634884 1.533475 3.978151 4.447351 0.000000 8.916742 4.618740 7.195016 6.118534 3.101192 4.001187 2.609206 1.546808 4.704777 0.000000 8.476361 6.026935 6.388625 5.457701 4.539312 5.202553 3.977808 2.571749 5.757970 1.545676 0.000000 7.454144 7.022355 5.994492 4.329900 5.513176 6.200228 5.194828 3.960843 6.471109 2.586139 1.545094 0.000000 7.608982 3.783406 6.075569 6.106728 3.295329 2.471957 4.401037 4.361238 1.469823 4.290726 5.022322 5.557576 0.000000 7.409825 8.425961 5.644548 4.238512 6.933084 7.497928 6.528957 5.151419 7.725155 3.966954 2.579973 1.546284 6.671082 0.000000 6.703162 9.511770 5.772783 3.658467 8.024198 8.605188 7.771191 6.497971 8.647789 5.162771 3.959269 2.576647 7.519824 1.544313 0.000000 6.590737 4.878107 4.862525 5.001697 4.125582 3.520392 4.995862 4.574720 2.709556 4.219781 4.583660 4.908579 1.241803 5.840723 6.601673 0.000000 5.566897 6.143150 3.558849 3.858180 5.219863 4.781389 5.874849 5.140857 4.078805 4.525585 4.439390 4.460559 2.612770 5.094539 5.703580 1.371201 0.000000 4.222724 8.715641 1.482150 2.403341 7.615947 7.371218 7.980839 6.896628 6.785282 6.003766 5.231978 4.675837 5.322755 4.477321 4.575806 4.081984 2.711327 0.000000 2.790864 9.549166 2.396683 1.462391 8.441912 8.301744 8.912438 7.914792 7.577535 6.824532 6.119200 5.233933 6.143205 5.016058 4.637162 4.945154 3.648602 1.551750 0.000000 4.792390 7.315386 2.455588 2.977617 6.294816 5.960923 6.800193 5.872751 5.318624 5.094956 4.646293 4.374150 3.854043 4.648135 5.054063 2.612790 1.241719 1.470048 2.539047 0.000000 1.899579 9.660056 2.959243 2.486016 8.729177 8.429810 9.430504 8.624149 7.459721 7.605132 7.148448 6.362867 6.074422 6.379647 6.033587 4.966775 3.839570 2.548925 1.528717 3.004108 0.000000 9.495108 2.187396 8.508739 7.415014 1.099246 2.215524 2.240810 3.036361 2.794131 3.040690 4.512075 5.205699 3.289673 6.702254 7.628509 4.028167 5.056679 7.388947 8.033042 6.093180 8.273576 0.000000 10.376578 2.192963 8.136435 8.441565 2.231419 1.098914 2.822389 3.309066 2.237938 4.265276 5.284065 6.449204 2.911753 7.617159 8.839818 3.809567 4.975691 7.468493 8.559265 6.103264 8.760354 3.146989 0.000000 11.708869 2.631615 9.584061 9.272601 2.141050 2.804440 1.106849 2.190668 4.314056 3.550835 4.760403 6.101035 4.905216 7.340189 8.662335 5.591405 6.529975 8.683847 9.719684 7.485806 10.220211 3.096407 2.661350 0.000000 11.312919 3.122028 9.762735 8.774639 2.156703 3.516714 1.107381 2.193155 4.782430 2.892111 4.302754 5.383291 5.247898 6.762569 7.927719 5.823996 6.653356 8.652132 9.471968 7.527392 10.026699 2.503010 3.854945 1.779928 0.000000 9.830632 3.965649 7.260392 7.249984 2.819010 3.076780 2.183150 1.109268 4.096377 2.175098 2.802101 4.229759 3.877254 5.259147 6.653007 4.032240 4.591906 6.405869 7.568608 5.346809 8.238288 3.457333 2.772834 2.499196 3.100506 0.000000 10.882112 4.693374 8.512424 8.049375 3.490083 4.303702 2.174607 1.108615 5.507663 2.177538 2.780503 4.242083 5.433940 5.250569 6.670540 5.586360 6.035490 7.538226 8.593421 6.648599 9.427257 4.008716 4.134710 2.495594 2.504726 1.776191 0.000000 8.889209 2.628199 8.086644 7.568127 2.782799 2.155326 4.279167 4.926299 1.107850 4.995800 6.169220 6.722639 2.122246 8.068007 8.866609 3.260332 4.573669 7.231168 7.829213 5.783166 7.620345 2.577679 3.107272 4.739968 4.874968 4.794265 6.001746 0.000000 9.397260 3.063890 7.900047 8.193361 3.519014 2.177839 4.798271 5.314962 1.107251 5.718233 6.708191 7.464264 2.131787 8.649765 9.584741 3.298082 4.638561 7.330308 8.161104 5.868001 7.913566 3.811350 2.534030 4.932561 5.647178 4.836368 6.325307 1.777187 0.000000 8.117090 4.261752 6.688190 5.522834 2.776714 3.510467 2.871935 2.187035 3.903902 1.108658 2.170885 2.788493 3.381476 4.238316 5.252857 3.309305 3.713492 5.464819 6.200155 4.409927 6.814052 2.486006 3.962878 3.867723 3.276583 2.520230 3.096431 4.115878 4.959226 0.000000 9.371192 4.904593 8.060728 6.553490 3.413927 4.596529 2.832440 2.185114 5.339700 1.110259 2.183601 2.839044 5.078097 4.270447 5.309756 5.087056 5.407472 6.784051 7.437624 5.940542 8.224533 3.154140 4.996230 3.842582 2.671189 3.094408 2.548241 5.437899 6.396593 1.779726 0.000000 8.232446 6.087584 5.616674 5.319969 4.698247 5.045633 4.247278 2.775229 5.512667 2.176180 1.110688 2.176870 4.640144 2.812778 4.243071 4.084020 3.840870 4.617412 5.721807 4.014650 6.737328 4.820092 4.960611 4.884418 4.812910 2.545550 3.064440 6.090743 6.354277 2.532555 3.095080 0.000000 9.425507 6.582211 7.171453 6.333596 5.124518 5.879940 4.256868 2.813889 6.622332 2.181440 1.110738 2.182432 5.995958 2.802095 4.250458 5.618517 5.481396 6.089988 7.001873 5.629730 8.123064 5.206796 5.854803 4.910903 4.454026 3.157788 2.564323 7.060331 7.548327 3.089338 2.527054 1.777827 0.000000 7.936701 7.216795 6.977939 4.867445 5.696691 6.599760 5.324724 4.267003 6.934957 2.814995 2.182448 1.110365 6.167487 2.178825 2.810200 5.647140 5.322183 5.604275 5.962504 5.299469 7.042100 5.265371 6.959917 6.295143 5.283799 4.781894 4.470423 7.041412 7.986048 3.100918 2.614123 3.095269 2.546959 0.000000 6.485981 6.788969 5.357735 3.456357 5.337376 5.885838 5.331467 4.249336 5.904872 2.826873 2.182408 1.109487 4.878306 2.176930 2.790861 4.138936 3.620146 3.949924 4.390968 3.539910 5.392820 4.910863 6.237373 6.284819 5.606737 4.404483 4.776752 6.094618 6.886153 2.573078 3.187430 2.525181 3.098818 1.777760 0.000000 7.160917 8.469131 4.772569 4.090355 7.037257 7.390664 6.688681 5.244655 7.551215 4.246381 2.796413 2.177384 6.398307 1.111021 2.182048 5.470269 4.599220 3.764397 4.551767 4.037452 5.944621 6.916454 7.393666 7.410730 7.089909 5.115918 5.388912 8.017724 8.385326 4.436431 4.795186 2.570703 3.104886 3.092621 2.533651 0.000000 8.482507 8.828349 6.535200 5.322643 7.325780 7.983220 6.699192 5.276610 8.389973 4.251537 2.811990 2.180583 7.434912 1.109790 2.187080 6.689204 6.032692 5.469502 6.070718 5.642405 7.462598 7.181552 8.027250 7.437407 6.852407 5.462319 5.140086 8.765713 9.318856 4.770743 4.445918 3.148665 2.576464 2.530037 3.092805 1.774670 0.000000 7.217406 9.690155 6.783012 4.268581 8.185725 8.928942 7.896149 6.725899 9.026940 5.317109 4.282678 2.836521 8.004263 2.196460 1.106817 7.186987 6.413262 5.517956 5.433980 5.879645 6.735432 7.702164 9.250951 8.838054 7.899299 7.051208 6.856301 9.136962 10.022297 5.457349 5.230808 4.808870 4.484347 2.616829 3.140375 3.107949 2.557782 0.000000 7.007783 10.491108 5.898393 4.156182 9.006786 9.532837 8.694195 7.348507 9.577360 6.101187 4.778004 3.540044 8.398483 2.204081 1.106308 7.417918 6.416588 4.899699 4.936444 5.625783 6.410317 8.665708 9.692948 9.534159 8.878648 7.434425 7.436192 9.853866 10.475659 6.248344 6.290300 4.936940 4.930769 3.820279 3.813652 2.536601 2.526586 1.786260 0.000000 5.608130 9.372983 5.085118 2.578158 7.938062 8.408308 7.894804 6.704442 8.258628 5.321412 4.274438 2.843713 7.054749 2.192977 1.105615 6.068932 5.084085 3.818325 3.651213 4.353839 4.997767 7.469497 8.707510 8.820364 8.117605 6.784898 7.046676 8.432014 9.163899 5.178071 5.545104 4.445924 4.807416 3.183819 2.605015 2.533899 3.107826 1.790789 1.791055 0.000000 4.939369 8.837049 2.139332 2.528851 7.617902 7.530416 7.776388 6.548546 7.157611 5.608311 4.605540 3.983997 5.738290 3.527718 3.683096 4.533417 3.227057 1.110805 2.149164 2.106116 3.475215 7.423383 7.580388 8.487590 8.391543 6.120978 7.056984 7.632265 7.792506 5.254531 6.354396 4.021558 5.344212 4.943684 3.460095 2.743484 4.465957 4.701585 3.928530 3.091093 0.000000 2.950563 10.582542 2.500543 2.128599 9.444715 9.313398 9.829312 8.742800 8.631202 7.650195 6.786169 5.838844 7.183508 5.340766 4.791489 5.965998 4.631416 2.148898 1.109100 3.445637 2.165374 9.063030 9.513620 10.620368 10.382666 8.381451 9.340943 8.918830 9.194826 7.118891 8.253243 6.367227 7.570504 6.562373 5.124011 4.824921 6.318739 5.632052 4.843143 3.868602 2.471292 0.000000 2.446449 10.131358 2.654490 3.441590 9.283141 8.829536 9.997686 9.178403 7.813294 8.284024 7.795468 7.136588 6.420537 7.074484 6.817629 5.314380 4.191036 2.825843 2.188528 3.349424 1.098160 8.920932 9.064189 10.709824 10.676384 8.677818 9.976755 8.067822 8.136795 7.506498 8.992224 7.255192 8.750235 7.902755 6.210484 6.501753 8.124515 7.605360 7.098777 5.831286 3.839106 2.504204 0.000000 2.431939 8.781378 3.507311 2.730249 7.924625 7.603792 8.745396 8.082030 6.551774 7.097608 6.855599 6.168269 5.225713 6.451088 6.243425 4.211764 3.277184 2.878247 2.196355 2.769038 1.099298 7.428911 8.015534 9.541844 9.335367 7.726144 8.963826 6.635213 7.006516 6.207780 7.699143 6.493064 7.896045 6.802217 5.121040 6.093183 7.552337 6.865353 6.786471 5.218722 3.831834 3.099335 1.823638 0.000000 2.646204 9.769309 4.383482 0.993231 8.584369 8.734510 9.064190 8.175120 8.048683 6.840518 6.261186 5.038549 6.752077 4.968972 4.162495 5.704761 4.640079 3.274437 2.005587 3.834128 2.599589 7.956556 9.194363 10.012747 9.410670 8.095607 8.847585 8.053109 8.789059 6.206491 7.171343 6.218103 7.128591 5.418190 4.160944 4.945717 6.025873 4.597000 4.619317 3.058112 3.476714 2.456104 3.622543 2.869286 0.000000 5.560850 9.277911 0.990741 4.403306 8.345734 7.811545 8.658105 7.551101 7.256563 7.020123 6.222810 6.064816 5.841745 5.751623 6.122374 4.683551 3.490632 2.030264 3.274444 2.583991 3.811503 8.358326 7.648503 9.150933 9.492627 6.807019 8.123848 7.927002 7.560180 6.577982 7.966159 5.330647 6.955036 7.113485 5.523434 4.786181 6.556933 7.161819 6.257778 5.562833 2.475431 3.449063 3.465596 4.192814 5.212201 0.000000 0.3223891 0.1178644 0.0964383 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= 253 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 80715 LenC2= 13646 LenP2D= 41585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1346.64238425951 -1346.76947683095 -0.127092571438 -1347.05597166288 -0.286494831930 -1347.05868529452 -0.002713631645 -1347.07479169092 -0.016106396400 -1347.07881899563 -0.004027304704 -1347.07904986029 -0.000230864663 -1347.07908997042 -0.000040110130 -1347.07937710744 -0.000287137024 -1347.07937781639 -0.000000708944 -1347.07937788867 -0.000000072278 -1347.07938095454 -0.000003065877 -1347.07938127646 -0.000000321919 -1347.07938128617 -0.000000009704 -1347.07938128716 -0.000000000990 -1347.07938128726 -0.000000000108 -1347.07938128723 0.000000000030 -1347.07938129 17 1.342839670855e+03 -6.628608258645e+03 2.205012140884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. -1.55169466e-01 -2.03802278e-01 -7.61846318e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 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 1 1 1 1 1 1 1 1 0.032612271 -0.004766324 0.026392875 -0.059723020 0.025650637 0.025966345 0.029148402 0.018382352 -0.003316071 -0.022215696 -0.016651139 -0.003397317 0.010895472 -0.019251086 -0.012341201 0.008104535 -0.011081643 -0.006987941 -0.001750748 -0.006683939 -0.009089767 0.000536245 0.000922025 0.006980592 0.027354270 0.005389535 -0.002037936 0.005322294 -0.005437621 -0.008917720 0.002274783 -0.002901823 0.004237785 -0.002937722 0.002062490 -0.004184156 -0.061837993 0.035726093 0.018679160 -0.001343771 0.002890299 0.003882395 0.005395101 -0.003101495 -0.000932770 0.067434782 -0.024340610 -0.017658904 -0.067864469 0.023727619 0.016320116 -0.020473831 -0.009702027 0.009617506 0.007363278 0.011540306 -0.003070064 0.065172039 -0.029221510 -0.010569738 -0.021456862 0.012297455 -0.023647891 0.008304609 0.004855262 0.010189870 -0.006554495 -0.003586356 -0.010454471 -0.005692735 0.005087574 -0.001556434 -0.003207184 -0.004848630 0.005165024 0.002310232 0.003814077 -0.005804246 -0.001206100 -0.006657589 -0.003350789 -0.002553271 -0.000354522 0.005943788 -0.000364060 0.007762718 -0.002178207 0.001807694 0.007088610 0.003278167 -0.002891100 -0.004188781 0.006660144 0.002308886 0.004497372 -0.006261782 -0.003634966 -0.006554363 -0.004653897 -0.002647085 -0.004356245 0.006759324 0.004415118 0.005669431 0.003613580 0.001768428 0.004104822 -0.006966096 -0.004283038 -0.005854139 -0.004581123 -0.001995938 -0.004047423 0.006007617 0.006779796 -0.004739448 -0.001485657 0.003320853 0.005972545 0.002665828 -0.001883695 -0.013050049 0.003748648 0.008369866 0.004282916 -0.007889225 -0.001076844 0.002068684 -0.005675549 -0.005788045 -0.001941004 -0.000275224 0.008363959 -0.004535689 0.014895907 -0.005980245 0.004060633 -0.013720497 0.067864469 0.016306239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.11375117266 -1347.11377124530 -0.000020072634 -1347.11377064808 0.000000597213 -1347.11377132021 -0.000000672127 -1347.11377139190 -0.000000071685 -1347.11377140599 -0.000000014094 -1347.11377140701 -0.000000001024 -1347.11377140709 -0.000000000080 -1347.11377140712 -0.000000000024 -1347.11377141 9 1.341182076850e+03 -6.601669735084e+03 2.192505139475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700543 -18.786777 -18.776370 -18.774859 -9.999517 -9.980995 -9.966327 -9.962785 -9.957207 -9.946160 -9.945358 -9.941889 -9.939496 -9.935558 -9.903303 -9.896703 -9.887776 -9.883893 -9.882447 -9.878531 -9.867426 -9.179167 -7.004613 -6.991757 -6.990998 -0.963392 -0.958447 -0.945144 -0.780257 -0.751906 -0.736873 -0.731807 -0.710073 -0.705790 -0.671603 -0.667255 -0.635273 -0.618084 -0.586592 -0.575102 -0.560074 -0.541233 -0.532804 -0.508823 -0.507583 -0.504458 -0.464054 -0.458084 -0.455678 -0.435988 -0.431129 -0.422588 -0.419702 -0.408539 -0.398582 -0.386140 -0.378123 -0.372298 -0.371867 -0.362178 -0.357758 -0.346615 -0.342801 -0.331471 -0.328943 -0.316483 -0.316069 -0.311762 -0.308046 -0.302226 -0.296493 -0.290250 -0.277611 -0.273902 -0.272886 -0.267880 -0.266209 -0.265118 -0.258282 -0.252349 -0.237628 -0.230945 -0.226872 -0.215539 -0.072190 -0.063396 -0.039270 0.024384 0.029050 0.039970 0.045466 0.068540 0.070955 0.076716 0.084932 0.087989 0.092818 0.096557 0.101025 0.113550 0.115496 0.118827 0.122425 0.127769 0.132413 0.135893 0.136588 0.143090 0.148981 0.153797 0.157032 0.159083 0.165877 0.168528 0.174588 0.177499 0.178516 0.183858 0.187585 0.193416 0.195398 0.200379 0.202476 0.207478 0.212939 0.215672 0.218977 0.232743 0.234504 0.235988 0.241183 0.245729 0.254278 0.256301 0.264301 0.271414 0.275452 0.281266 0.287685 0.293557 0.296143 0.304241 0.308914 0.311981 0.320355 0.331824 0.338522 0.341794 0.356940 0.360569 0.369792 0.371038 0.375872 0.383479 0.385536 0.401050 0.407962 0.411279 0.419048 0.424152 0.426035 0.429100 0.436427 0.448631 0.464490 0.473563 0.484838 0.486210 0.497593 0.509676 0.514494 0.517135 0.524247 0.541063 0.549247 0.568227 0.573502 0.589479 0.610177 0.621803 0.635961 0.654742 0.662040 0.689560 0.699533 0.713677 0.722246 0.733973 0.754070 0.759685 0.783822 0.794771 0.810692 0.818575 0.831750 0.854257 0.863760 0.874472 0.875127 0.901808 0.903827 0.916792 0.921286 0.932256 0.942708 0.954911 0.963857 0.974766 0.987804 1.000434 1.002288 1.019108 1.028232 1.039049 1.054811 1.064021 1.080635 1.088851 1.094368 1.105740 1.120550 1.139607 1.148512 1.162700 1.173979 1.177020 1.179587 1.192365 1.212901 1.237485 1.253115 1.275016 1.291920 1.303292 1.322002 1.347213 1.365773 1.386330 1.399681 1.515354 1.666558 1.679142 1.698353 5.893489 5.904513 5.917474 8.674842 22.280767 22.434696 22.471701 22.500510 22.540647 22.560338 22.584980 22.601787 22.615056 22.630359 22.641301 22.654541 22.666768 22.681993 22.692947 22.798849 22.871889 41.484107 41.502508 41.515475 217.552363 137.017122 29.118194 29.118312 29.117939 15.959242 15.959308 15.957442 15.956667 15.957318 15.950972 15.956416 15.948965 15.956081 15.952831 15.957065 15.958338 15.957964 15.958067 15.958988 15.958132 15.957289 21.398416 20.480253 20.496827 20.497988 2.288138 2.442356 2.573091 2.450865 1.726449 1.828623 1.347295 1.845030 1.372915 1.903401 1.441285 1.957675 1.561759 1.764307 1.614790 1.498150 1.698355 1.351327 1.287445 1.560857 1.254878 1.391750 1.309198 1.303685 1.246972 1.148035 1.370640 0.951618 1.670287 1.043064 1.142122 1.170492 1.220158 1.208418 1.066134 1.986954 1.123947 1.457827 1.451717 1.583810 1.287724 1.532503 1.390311 1.305237 1.816349 1.281113 1.300984 1.117127 1.368980 2.118170 1.567850 1.098753 2.258143 1.547545 2.170742 2.214670 1.548677 1.465131 2.079079 1.597163 1.499053 2.420224 1.748449 2.085154 2.118964 1.360204 1.282009 1.116787 1.236619 1.630255 1.238950 1.136177 1.356506 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2.983948 3.004885 2.874857 2.757863 3.076908 3.343378 2.904255 2.775008 2.637543 3.428412 2.632315 2.742022 3.076652 2.853245 2.864656 2.641977 2.680295 2.867319 2.736929 2.703081 2.687804 2.816527 2.869388 2.775648 2.883796 3.242228 3.022380 3.041218 2.909926 2.798937 2.819096 4.903748 5.063155 4.906784 16.524105 16.539515 16.548460 34.775034 57.376112 57.414638 57.408116 57.413957 57.392195 57.408029 57.388640 57.404575 57.382041 57.390366 57.377118 57.393159 57.379354 57.376845 57.372458 57.438584 57.445077 105.851495 105.846766 105.844605 561.745040 1.341182076850D+03 PT9938.100S 2017-07-17T04:36:10.000+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 42 43 44 45 46 Cl 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 H H H H H H H H -0.014804 -0.263711 -0.416081 -0.429349 -0.063216 -0.086248 -0.488722 -0.390678 -0.586083 -0.401388 -0.378894 -0.361836 0.124703 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5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 45 H 1S 2S 46 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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|45 H 1S|2S|46 H 1S|2S 0.74383 1.22404 0.97408 1.01208 1.08163 0.93076 1.79339 1.80209 1.79187 0.22851 0.22781 0.22857 0.79921 0.90958 0.78028 0.79309 0.98284 0.76737 1.13274 0.85891 0.97784 0.96789 1.02838 1.05625 1.21802 0.33467 0.32791 0.39498 1.13238 0.85942 0.94703 0.92543 1.13882 1.28039 1.00861 0.41710 0.47896 0.25866 1.13234 0.85948 0.94255 0.92644 1.20376 1.21914 1.01740 0.44412 0.45854 0.24916 1.17446 0.81402 0.76382 0.52985 0.78656 0.83143 0.93155 0.08902 -0.00169 0.13922 1.17443 0.81406 0.76059 0.53158 0.75485 0.89352 0.90905 0.07513 0.02535 0.13314 1.17428 0.81419 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0.14503 0.06034 0.01036 1.17447 0.81382 0.74923 0.34179 0.91945 0.81565 0.80945 -0.06119 0.14272 0.19523 1.17445 0.81405 0.73393 0.79749 0.84213 0.92787 0.81939 0.19876 0.13719 0.18908 0.51711 0.24521 0.51568 0.24543 0.51034 0.26870 0.51228 0.27493 0.51396 0.28345 0.51387 0.28526 0.50160 0.24385 0.50469 0.24263 0.51580 0.26573 0.51361 0.29313 0.51313 0.30133 0.51353 0.30248 0.51358 0.30280 0.51202 0.27852 0.51469 0.30803 0.51449 0.29307 0.51120 0.28512 0.51174 0.28175 0.50783 0.23805 0.50729 0.23282 0.51139 0.23860 0.50580 0.19420 0.50696 0.19901 0.47921 0.16556 0.48436 0.15999 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 45 46 Cl 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 H H H H H H H H -0.071038 -0.297595 -0.446798 -0.452942 -0.058234 -0.071710 -0.468571 -0.380498 -0.556528 -0.390940 -0.358578 -0.358193 0.124790 -0.350990 -0.721263 -0.112313 -0.100454 -0.207670 -0.029704 0.099378 -0.634344 0.237681 0.238889 0.220957 0.212782 0.202591 0.200875 0.254546 0.252674 0.218472 0.193260 0.185543 0.183987 0.183625 0.209452 0.177284 0.192444 0.203678 0.206510 0.254123 0.259892 0.250014 0.300002 0.294030 0.355226 0.355657 0.00000 -1.81428913e-01 -1.55334460e-01 -7.73131269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4611 -0.3948 -1.9651 2.0567 -157.3547 -133.3943 -130.0470 2.2404 0.1074 -3.4096 -17.0894 6.8710 10.2184 2.2404 0.1074 -3.4096 -69.7888 49.5918 -67.3193 -59.4406 -60.9553 -61.4038 -41.3328 8.4783 -21.9220 -0.6670 -11380.7653 -3533.3151 -879.5300 72.6063 -164.6193 -83.8184 -150.1249 -340.3302 -188.2997 -2315.3025 -1863.9383 -760.1803 -183.4519 -115.0155 -53.3474 0 -1347.1137714 5.195E-9 2.206E-5 -12.7055468,5.1084392,7.5971076,1.6656634,0.0798685,-2.5349901 C01 [X(C17H25Cl1O3)] -0.1814289 -0.1553345 -0.7731313 @ 0.000028160 -0.000003599 0.000051032 -0.000012887 0.000018502 -0.000017433 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-0.000001171 -0.000000026 0.000009067 0.000002814 -0.000003756 -0.000001364 -0.000005860 -0.000007311 -0.000001996 -0.000010269 0.000003661 -0.000004455 0.000001019 0.000002734 -0.000000117 0.000009677 0.000002255 0.000009026 0.000005973 -0.000004544 -0.000000579 0.000010491 0.000001138 0.000001413 0.000008713 0.000003146 0.000001299 0.000016887 0.000011827 -0.000001666 0.000005163 0.000018682 0.000002694 0.000026613 -0.000007904 -0.000010022 0.000020677 0.000011863 0.000013960 0.000003198 -0.000013987 0.000011625 -0.000004950 -0.000006712 -0.000001666 0.000015517 -0.000023526 -0.000007188 0.000001969 0.000007430 -0.000022412 -0.000008087 287.63309999999984 AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000130756 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.63309999999984 0 1 AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9964.inp" -scrdir="/scratch/" chk=000130756-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130756 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 35 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 1 1 1 1 1 1 1 1 34.9688527 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 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 1 1 1 1 1 1 1 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 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| 0.000334 0.000057 0.074118 0.025331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.8687019817 268 616 268 84 84 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 46 46 46 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 0 0 287.63309999999984 AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.036969 0.000000 4.626652 9.603732 0.000000 3.184042 9.165305 3.656500 0.000000 10.097223 1.528277 8.621642 7.950936 0.000000 9.927311 1.506627 8.176982 8.060815 1.494811 0.000000 10.837402 2.602084 8.995549 8.363379 1.518647 2.629855 0.000000 10.086087 3.873076 7.903402 7.395034 2.550093 3.335670 1.552484 0.000000 8.907390 2.577164 7.532023 7.451613 2.634884 1.533475 3.978151 4.447351 0.000000 8.916742 4.618740 7.195015 6.118535 3.101192 4.001188 2.609205 1.546809 4.704778 0.000000 8.476361 6.026936 6.388625 5.457701 4.539313 5.202554 3.977808 2.571750 5.757970 1.545676 0.000000 7.454143 7.022355 5.994492 4.329900 5.513175 6.200228 5.194827 3.960843 6.471109 2.586139 1.545093 0.000000 7.608982 3.783407 6.075569 6.106728 3.295329 2.471957 4.401037 4.361238 1.469823 4.290727 5.022323 5.557576 0.000000 7.409824 8.425961 5.644548 4.238512 6.933084 7.497929 6.528957 5.151420 7.725155 3.966955 2.579973 1.546284 6.671082 0.000000 6.703161 9.511770 5.772782 3.658466 8.024198 8.605189 7.771191 6.497971 8.647788 5.162771 3.959268 2.576648 7.519824 1.544313 0.000000 6.590737 4.878107 4.862524 5.001698 4.125583 3.520392 4.995861 4.574720 2.709556 4.219782 4.583660 4.908578 1.241803 5.840723 6.601673 0.000000 5.566897 6.143150 3.558849 3.858180 5.219863 4.781389 5.874848 5.140857 4.078805 4.525585 4.439390 4.460559 2.612770 5.094540 5.703580 1.371201 0.000000 4.222724 8.715641 1.482150 2.403341 7.615948 7.371218 7.980839 6.896629 6.785282 6.003767 5.231978 4.675837 5.322756 4.477321 4.575806 4.081985 2.711327 0.000000 2.790863 9.549166 2.396684 1.462392 8.441912 8.301744 8.912438 7.914792 7.577534 6.824532 6.119199 5.233933 6.143204 5.016058 4.637161 4.945154 3.648602 1.551750 0.000000 4.792390 7.315386 2.455588 2.977617 6.294816 5.960924 6.800192 5.872752 5.318624 5.094956 4.646293 4.374150 3.854043 4.648135 5.054062 2.612790 1.241720 1.470048 2.539047 0.000000 1.899579 9.660056 2.959244 2.486016 8.729177 8.429810 9.430503 8.624149 7.459721 7.605131 7.148447 6.362866 6.074422 6.379647 6.033586 4.966775 3.839570 2.548925 1.528716 3.004107 0.000000 9.495108 2.187396 8.508739 7.415015 1.099245 2.215525 2.240811 3.036361 2.794131 3.040691 4.512076 5.205699 3.289673 6.702254 7.628509 4.028168 5.056679 7.388947 8.033043 6.093180 8.273576 0.000000 10.376578 2.192963 8.136435 8.441566 2.231420 1.098915 2.822389 3.309067 2.237939 4.265276 5.284066 6.449203 2.911754 7.617160 8.839818 3.809567 4.975691 7.468494 8.559265 6.103265 8.760354 3.146990 0.000000 11.708869 2.631615 9.584061 9.272601 2.141050 2.804440 1.106849 2.190667 4.314057 3.550835 4.760403 6.101034 4.905216 7.340189 8.662335 5.591405 6.529975 8.683847 9.719684 7.485806 10.220211 3.096407 2.661350 0.000000 11.312919 3.122028 9.762735 8.774639 2.156703 3.516714 1.107381 2.193155 4.782430 2.892111 4.302754 5.383291 5.247898 6.762570 7.927720 5.823996 6.653355 8.652133 9.471968 7.527392 10.026698 2.503009 3.854945 1.779928 0.000000 9.830631 3.965649 7.260391 7.249984 2.819011 3.076780 2.183149 1.109268 4.096378 2.175097 2.802101 4.229758 3.877255 5.259148 6.653007 4.032239 4.591906 6.405869 7.568607 5.346809 8.238288 3.457334 2.772834 2.499196 3.100506 0.000000 10.882112 4.693375 8.512424 8.049376 3.490083 4.303702 2.174606 1.108615 5.507663 2.177539 2.780504 4.242083 5.433941 5.250570 6.670541 5.586360 6.035491 7.538226 8.593421 6.648600 9.427258 4.008716 4.134711 2.495593 2.504727 1.776191 0.000000 8.889209 2.628199 8.086644 7.568128 2.782799 2.155326 4.279168 4.926300 1.107849 4.995801 6.169221 6.722639 2.122246 8.068007 8.866609 3.260333 4.573668 7.231169 7.829214 5.783167 7.620345 2.577679 3.107272 4.739968 4.874968 4.794265 6.001747 0.000000 9.397260 3.063890 7.900047 8.193361 3.519014 2.177839 4.798271 5.314963 1.107251 5.718233 6.708191 7.464264 2.131787 8.649765 9.584741 3.298082 4.638561 7.330308 8.161104 5.868001 7.913565 3.811350 2.534030 4.932561 5.647178 4.836368 6.325308 1.777186 0.000000 8.117089 4.261752 6.688189 5.522834 2.776714 3.510468 2.871935 2.187036 3.903902 1.108659 2.170885 2.788493 3.381476 4.238316 5.252857 3.309305 3.713492 5.464820 6.200155 4.409926 6.814052 2.486007 3.962879 3.867723 3.276583 2.520231 3.096432 4.115878 4.959226 0.000000 9.371191 4.904593 8.060727 6.553490 3.413926 4.596529 2.832439 2.185114 5.339700 1.110259 2.183601 2.839044 5.078097 4.270447 5.309756 5.087056 5.407472 6.784051 7.437624 5.940542 8.224533 3.154140 4.996230 3.842582 2.671189 3.094408 2.548241 5.437899 6.396592 1.779726 0.000000 8.232446 6.087585 5.616673 5.319969 4.698247 5.045634 4.247278 2.775230 5.512668 2.176180 1.110688 2.176869 4.640145 2.812778 4.243071 4.084020 3.840870 4.617412 5.721806 4.014650 6.737328 4.820093 4.960612 4.884418 4.812911 2.545551 3.064440 6.090744 6.354277 2.532556 3.095080 0.000000 9.425507 6.582211 7.171453 6.333596 5.124518 5.879941 4.256868 2.813890 6.622332 2.181440 1.110738 2.182431 5.995958 2.802095 4.250458 5.618517 5.481396 6.089988 7.001873 5.629730 8.123063 5.206797 5.854803 4.910904 4.454026 3.157788 2.564324 7.060332 7.548327 3.089338 2.527054 1.777827 0.000000 7.936701 7.216795 6.977939 4.867445 5.696691 6.599761 5.324723 4.267003 6.934958 2.814995 2.182448 1.110365 6.167487 2.178825 2.810200 5.647141 5.322183 5.604276 5.962504 5.299470 7.042100 5.265372 6.959917 6.295142 5.283799 4.781894 4.470423 7.041413 7.986048 3.100918 2.614123 3.095269 2.546959 0.000000 6.485981 6.788969 5.357735 3.456357 5.337376 5.885838 5.331466 4.249336 5.904872 2.826873 2.182407 1.109486 4.878306 2.176930 2.790861 4.138937 3.620147 3.949925 4.390969 3.539910 5.392820 4.910864 6.237373 6.284819 5.606737 4.404482 4.776752 6.094619 6.886153 2.573078 3.187429 2.525181 3.098818 1.777759 0.000000 7.160917 8.469131 4.772569 4.090356 7.037257 7.390665 6.688681 5.244655 7.551215 4.246381 2.796413 2.177384 6.398308 1.111021 2.182048 5.470269 4.599220 3.764397 4.551767 4.037452 5.944621 6.916454 7.393667 7.410730 7.089910 5.115918 5.388912 8.017724 8.385327 4.436431 4.795186 2.570702 3.104886 3.092621 2.533651 0.000000 8.482507 8.828350 6.535200 5.322643 7.325780 7.983221 6.699192 5.276611 8.389974 4.251537 2.811989 2.180584 7.434912 1.109790 2.187081 6.689205 6.032692 5.469502 6.070718 5.642405 7.462598 7.181553 8.027251 7.437407 6.852408 5.462319 5.140087 8.765713 9.318856 4.770744 4.445919 3.148665 2.576464 2.530037 3.092805 1.774670 0.000000 7.217406 9.690155 6.783012 4.268581 8.185725 8.928942 7.896149 6.725900 9.026941 5.317109 4.282678 2.836522 8.004264 2.196460 1.106817 7.186987 6.413262 5.517957 5.433980 5.879645 6.735432 7.702165 9.250952 8.838054 7.899299 7.051207 6.856301 9.136962 10.022298 5.457349 5.230808 4.808870 4.484347 2.616829 3.140375 3.107949 2.557782 0.000000 7.007783 10.491109 5.898392 4.156182 9.006786 9.532838 8.694195 7.348507 9.577361 6.101187 4.778004 3.540045 8.398483 2.204081 1.106309 7.417918 6.416588 4.899700 4.936444 5.625783 6.410317 8.665708 9.692949 9.534159 8.878649 7.434425 7.436192 9.853867 10.475660 6.248345 6.290300 4.936940 4.930769 3.820280 3.813652 2.536601 2.526586 1.786260 0.000000 5.608129 9.372984 5.085118 2.578158 7.938062 8.408309 7.894804 6.704442 8.258628 5.321412 4.274438 2.843714 7.054749 2.192977 1.105615 6.068932 5.084085 3.818325 3.651213 4.353839 4.997766 7.469497 8.707510 8.820364 8.117605 6.784898 7.046676 8.432014 9.163900 5.178071 5.545104 4.445924 4.807416 3.183820 2.605016 2.533900 3.107826 1.790790 1.791056 0.000000 4.939369 8.837050 2.139332 2.528851 7.617902 7.530417 7.776388 6.548546 7.157612 5.608311 4.605540 3.983997 5.738291 3.527718 3.683096 4.533417 3.227057 1.110805 2.149165 2.106117 3.475215 7.423384 7.580388 8.487590 8.391544 6.120978 7.056984 7.632266 7.792507 5.254531 6.354396 4.021558 5.344212 4.943684 3.460095 2.743484 4.465957 4.701585 3.928529 3.091093 0.000000 2.950563 10.582542 2.500543 2.128599 9.444715 9.313398 9.829312 8.742800 8.631202 7.650196 6.786169 5.838844 7.183508 5.340766 4.791488 5.965998 4.631417 2.148898 1.109101 3.445637 2.165373 9.063030 9.513620 10.620367 10.382666 8.381451 9.340943 8.918831 9.194826 7.118891 8.253243 6.367226 7.570503 6.562374 5.124011 4.824921 6.318739 5.632052 4.843143 3.868602 2.471292 0.000000 2.446449 10.131359 2.654491 3.441591 9.283141 8.829536 9.997686 9.178403 7.813295 8.284024 7.795469 7.136588 6.420537 7.074484 6.817629 5.314380 4.191036 2.825843 2.188528 3.349425 1.098160 8.920933 9.064189 10.709824 10.676384 8.677818 9.976756 8.067822 8.136795 7.506498 8.992224 7.255193 8.750235 7.902756 6.210485 6.501754 8.124516 7.605361 7.098778 5.831286 3.839107 2.504204 0.000000 2.431939 8.781378 3.507311 2.730249 7.924626 7.603792 8.745396 8.082030 6.551774 7.097608 6.855599 6.168268 5.225713 6.451088 6.243424 4.211764 3.277184 2.878247 2.196354 2.769038 1.099298 7.428911 8.015534 9.541844 9.335367 7.726144 8.963827 6.635213 7.006516 6.207780 7.699142 6.493064 7.896045 6.802218 5.121041 6.093183 7.552338 6.865353 6.786471 5.218721 3.831834 3.099334 1.823638 0.000000 2.646204 9.769309 4.383482 0.993231 8.584369 8.734511 9.064190 8.175121 8.048684 6.840519 6.261186 5.038549 6.752077 4.968972 4.162494 5.704762 4.640079 3.274438 2.005587 3.834128 2.599589 7.956556 9.194363 10.012746 9.410670 8.095607 8.847585 8.053110 8.789060 6.206491 7.171342 6.218102 7.128590 5.418191 4.160945 4.945717 6.025873 4.597000 4.619317 3.058111 3.476714 2.456104 3.622544 2.869286 0.000000 5.560851 9.277911 0.990741 4.403307 8.345734 7.811544 8.658104 7.551100 7.256563 7.020123 6.222810 6.064816 5.841745 5.751623 6.122374 4.683551 3.490632 2.030264 3.274444 2.583991 3.811503 8.358326 7.648503 9.150932 9.492627 6.807019 8.123848 7.927002 7.560179 6.577981 7.966159 5.330647 6.955036 7.113485 5.523434 4.786181 6.556932 7.161819 6.257778 5.562833 2.475431 3.449064 3.465597 4.192814 5.212202 0.000000 C17H25ClO3 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 0 0 287.63309999999984 AuxInfo=1/0/N:15,14,12,11,10,16,17,8,13,20,7,9,21,18,19,5,6,1,3,4,2/CRV:6.2,7.2,9.2,10.2/rA:46ClOOOCCCCCCCCC2CCC2C2CCC2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s5;s7;s6;s8;s10;s11;s9;s12;s14;s13;s16;s3;s4s18;s17s18;s1s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s18;s19;s21;s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3223891 0.1178644 0.0964383 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= 16290 NPrTT= 80715 LenC2= 13646 LenP2D= 41585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1346.71452108642 -1346.81557781526 -0.101056728833 -1347.07755767847 -0.261979863214 -1347.07565663986 0.001901038612 -1347.10529337923 -0.029636739367 -1347.11246381204 -0.007170432818 -1347.11329742119 -0.000833609149 -1347.11335811266 -0.000060691463 -1347.11336566581 -0.000007553150 -1347.11371054678 -0.000344880978 -1347.11371320156 -0.000002654779 -1347.11371193486 0.000001266706 -1347.11371382446 -0.000001889605 -1347.11371389783 -0.000000073369 -1347.11371390569 -0.000000007863 -1347.11371390609 -0.000000000398 -1347.11371390617 -0.000000000080 -1347.11371390619 -0.000000000019 -1347.11371391 18 1.341182290695e+03 -6.601669973856e+03 2.192505267273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.72D+02 1.11D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 4.48D+02 2.87D+00. 138 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.32D+00 1.15D-01. 138 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.24D-03 2.79D-03. 69 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.45D-07 4.35D-05. 5 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.22D-11 1.92D-07. 1 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.26D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 627 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.635 35.122 187.311 10.714 3.848 159.720 527.593 111.617 309.546 54.456 20.226 282.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5832S 2017-07-17T05:00:37.000+02:00 -100.70055 -18.78678 -18.77635 -18.77486 -9.99952 -9.98099 -9.96633 -9.96278 -9.95720 -9.94616 -9.94536 -9.94188 -9.93949 -9.93556 -9.90330 -9.89670 -9.88777 -9.88389 -9.88244 -9.87853 -9.86742 -9.17917 -7.00462 -6.99176 -6.99100 -0.96339 -0.95844 -0.94514 -0.78026 -0.75191 -0.73687 -0.73181 -0.71007 -0.70579 -0.67160 -0.66725 -0.63527 -0.61808 -0.58659 -0.57510 -0.56007 -0.54123 -0.53280 -0.50883 -0.50758 -0.50446 -0.46405 -0.45808 -0.45568 -0.43599 -0.43113 -0.42259 -0.41970 -0.40853 -0.39858 -0.38614 -0.37812 -0.37230 -0.37186 -0.36218 -0.35776 -0.34661 -0.34280 -0.33147 -0.32894 -0.31648 -0.31607 -0.31176 -0.30805 -0.30222 -0.29649 -0.29025 -0.27761 -0.27390 -0.27289 -0.26788 -0.26621 -0.26512 -0.25828 -0.25235 -0.23762 -0.23094 -0.22687 -0.21554 -0.07218 -0.06340 -0.03927 0.02439 0.02906 0.03997 0.04548 0.06853 0.07096 0.07671 0.08494 0.08800 0.09282 0.09656 0.10102 0.11355 0.11550 0.11883 0.12242 0.12777 0.13241 0.13589 0.13659 0.14309 0.14898 0.15380 0.15703 0.15908 0.16588 0.16853 0.17459 0.17750 0.17853 0.18386 0.18759 0.19342 0.19539 0.20038 0.20248 0.20748 0.21294 0.21567 0.21898 0.23274 0.23451 0.23599 0.24119 0.24573 0.25428 0.25630 0.26430 0.27141 0.27545 0.28127 0.28769 0.29357 0.29616 0.30424 0.30891 0.31199 0.32037 0.33182 0.33852 0.34180 0.35694 0.36057 0.36979 0.37104 0.37588 0.38348 0.38553 0.40104 0.40795 0.41127 0.41904 0.42416 0.42603 0.42911 0.43643 0.44862 0.46449 0.47357 0.48484 0.48620 0.49759 0.50968 0.51452 0.51714 0.52424 0.54106 0.54923 0.56823 0.57351 0.58948 0.61018 0.62181 0.63596 0.65474 0.66204 0.68957 0.69954 0.71367 0.72224 0.73397 0.75407 0.75969 0.78385 0.79478 0.81069 0.81859 0.83175 0.85426 0.86375 0.87446 0.87512 0.90181 0.90384 0.91680 0.92128 0.93227 0.94273 0.95492 0.96385 0.97477 0.98780 1.00044 1.00229 1.01911 1.02823 1.03905 1.05481 1.06403 1.08064 1.08885 1.09438 1.10574 1.12055 1.13962 1.14851 1.16270 1.17398 1.17703 1.17959 1.19237 1.21291 1.23749 1.25311 1.27502 1.29193 1.30330 1.32200 1.34722 1.36579 1.38635 1.39968 1.51535 1.66657 1.67914 1.69835 5.89349 5.90454 5.91744 8.67482 22.28077 22.43470 22.47171 22.50051 22.54065 22.56034 22.58499 22.60179 22.61506 22.63036 22.64130 22.65455 22.66677 22.68200 22.69295 22.79885 22.87189 41.48412 41.50252 41.51548 217.55235 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 45 46 Cl 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 H H H H H H H H -0.071035 -0.297585 -0.446805 -0.452909 -0.058191 -0.071690 -0.468655 -0.380468 -0.556596 -0.390893 -0.358585 -0.358132 0.124774 -0.350958 -0.721278 -0.112255 -0.100491 -0.207632 -0.029866 0.099398 -0.634278 0.237712 0.238852 0.220949 0.212796 0.202576 0.200872 0.254581 0.252681 0.218451 0.193255 0.185535 0.183972 0.183615 0.209431 0.177263 0.192426 0.203665 0.206512 0.254149 0.259894 0.250058 0.299985 0.294027 0.355215 0.355656 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 Cl O O O C C C C C C C C C C C C C C C C C -0.071035 -0.297585 -0.091150 -0.097694 0.179521 0.167162 -0.034910 0.022980 -0.049333 0.020813 0.010923 0.034914 0.124774 0.018731 -0.056952 -0.112255 -0.100491 0.052262 0.220192 0.099398 -0.040266 0.00000 -2.34980419e-01 2.32758904e-01 7.38603684e-01 2.95635277e+02 3.51223056e+01 1.87310725e+02 1.07136916e+01 3.84840593e+00 1.59720370e+02 -9.1901 0.0009 0.0018 0.0018 3.8679 6.1002 13.6504 17.8249 23.8654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9396 17.7159 23.6596 32.0746 46.0413 49.0833 65.4391 70.7622 75.4215 88.8209 94.9891 112.9728 117.7285 133.3603 149.6038 156.2374 166.0710 193.5013 222.3822 238.6429 246.8686 257.2334 273.3677 285.0675 291.9076 312.0018 346.5137 378.1229 386.7605 399.9223 403.9662 417.2615 447.8145 471.5458 495.1642 499.1085 523.4633 542.9346 569.9955 648.2938 710.7310 725.7540 742.6422 747.3732 771.1081 800.3298 831.2687 854.3835 869.6145 886.4810 897.1425 901.8068 933.9669 942.2210 976.2864 999.8517 1004.5527 1009.6554 1024.8827 1040.5099 1056.5102 1064.7159 1071.4603 1079.5427 1086.9016 1092.2408 1124.1663 1133.3002 1151.4380 1178.0298 1194.6445 1198.9968 1210.4835 1215.2678 1232.9973 1244.5109 1250.7928 1251.8939 1263.9769 1278.9531 1280.9477 1287.3969 1291.1732 1299.3012 1301.9743 1319.0562 1326.8487 1336.2703 1337.7294 1355.1433 1359.3074 1360.1464 1373.9854 1395.5973 1436.8422 1437.1677 1452.0999 1461.0071 1461.5473 1466.4710 1468.8263 1475.1997 1480.3205 1485.2527 1497.4197 2173.6031 2295.8776 2946.8708 2949.4080 2956.9513 2962.1398 2962.9660 2968.9232 2969.7500 2983.5532 2984.9914 2986.8992 2993.5385 2999.7015 3008.8336 3027.3515 3034.2738 3040.2728 3049.8825 3062.0138 3073.4093 3073.9623 3087.4640 3096.2853 3167.4974 3527.2243 3572.2460 6.4660 4.7754 5.6637 6.3658 4.2740 5.0705 1.9056 3.2953 3.8573 6.1683 3.9553 3.3045 1.9069 2.7480 2.9160 4.4993 3.6556 3.8048 8.1371 3.5146 1.6236 1.8360 1.7403 1.6959 4.1189 3.6212 3.9384 4.6738 1.4178 2.1800 4.1640 3.0897 3.5548 4.2146 8.2332 5.9997 3.8600 5.5220 5.5197 5.6702 2.0634 1.0960 1.5568 3.7080 1.7560 1.7089 2.7759 1.8404 2.3039 2.7409 1.9177 1.5609 1.9710 4.8283 1.4324 2.2540 2.9213 2.1586 1.6846 1.7131 2.3556 2.4631 1.9555 1.6319 1.7005 2.5328 2.2391 1.8081 1.2493 1.2451 1.6044 1.1935 1.3525 1.2313 1.3674 1.3262 1.2339 1.3083 1.3956 1.2339 1.2141 1.0865 1.2268 1.1973 1.7203 1.2130 1.3945 1.5478 1.3961 1.6266 1.5548 1.7217 1.5227 1.2106 1.1189 2.0914 1.2163 1.0971 1.0915 1.0806 1.0930 1.0884 1.0510 1.0923 1.0596 11.8338 11.9020 1.0591 1.0594 1.0599 1.0635 1.0784 1.0364 1.0593 1.0587 1.0932 1.0662 1.0981 1.0852 1.0997 1.1034 1.0999 1.1029 1.1023 1.0992 1.0560 1.1008 1.0934 1.0886 1.1115 1.0655 1.0666 0.0006 0.0009 0.0019 0.0039 0.0053 0.0072 0.0048 0.0097 0.0129 0.0287 0.0210 0.0248 0.0156 0.0288 0.0385 0.0647 0.0594 0.0839 0.2371 0.1179 0.0583 0.0716 0.0766 0.0812 0.2068 0.2077 0.2786 0.3937 0.1250 0.2054 0.4004 0.3169 0.4200 0.5521 1.1894 0.8806 0.6232 0.9590 1.0566 1.4041 0.6141 0.3401 0.5059 1.2203 0.6152 0.6449 1.1302 0.7915 1.0265 1.2691 0.9094 0.7479 1.0130 2.5255 0.8044 1.3276 1.7369 1.2965 1.0425 1.0928 1.5492 1.6451 1.3227 1.1205 1.1836 1.7803 1.6672 1.3682 0.9759 1.0180 1.3491 1.0109 1.1677 1.0714 1.2248 1.2102 1.1374 1.2081 1.3137 1.1892 1.1738 1.0609 1.2051 1.1909 1.7182 1.2434 1.4465 1.6283 1.4720 1.7600 1.6926 1.8766 1.6937 1.3892 1.3611 2.5451 1.5110 1.3797 1.3737 1.3692 1.3894 1.3955 1.3569 1.4197 1.3998 32.9408 36.9631 5.4188 5.4298 5.4600 5.4981 5.5782 5.3825 5.5044 5.5523 5.7391 5.6044 5.7977 5.7531 5.8658 5.9582 5.9667 6.0066 6.0411 6.0724 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48.3900 4.1023 15.7690 18.5163 17 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 1 1 1 1 1 1 1 1 0.14 -0.09 0.15 -0.05 0.02 0.04 -0.11 0.17 -0.05 0.08 -0.05 -0.14 -0.06 0.03 0.06 -0.01 -0.02 -0.01 -0.04 0.00 0.16 0.00 -0.04 0.14 -0.01 0.01 -0.12 -0.06 0.02 0.09 0.00 -0.04 0.08 -0.05 -0.01 0.03 0.00 0.02 -0.14 0.01 -0.08 0.02 -0.02 -0.06 -0.03 -0.01 0.03 -0.15 -0.01 0.04 -0.15 -0.04 0.09 -0.13 0.02 0.02 -0.06 -0.02 0.06 -0.14 0.04 0.00 0.05 -0.10 0.09 0.04 0.04 -0.08 0.00 0.00 -0.05 0.20 -0.09 0.04 0.22 0.05 -0.09 0.09 0.01 -0.06 0.23 -0.05 0.07 -0.13 0.03 -0.02 -0.16 -0.08 0.04 0.00 -0.11 0.09 0.15 0.04 -0.10 0.03 0.03 -0.05 0.17 -0.09 0.05 0.08 -0.08 0.00 -0.06 0.05 -0.14 -0.02 0.05 -0.08 0.10 -0.06 -0.01 0.01 0.02 -0.11 -0.04 -0.05 -0.06 -0.11 -0.06 0.10 -0.21 0.00 0.05 -0.04 -0.03 0.05 0.11 0.07 -0.03 0.01 0.13 -0.08 -0.09 -0.15 0.22 -0.08 0.06 0.11 0.03 -0.04 0.05 0.04 -0.05 -0.17 0.04 0.01 0.03 0.11 -0.02 0.04 0.07 -0.01 -0.01 0.00 0.01 0.02 0.15 0.06 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