Gaussian 09 GINC-KIMIK2034 CBGUSER 000214767 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.55099999999976 0 1 AuxInfo=1/0/N:22,20,21,17,18,11,12,9,10,14,15,19,16,7,6,13,5,8,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41ClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s3s5;s6;s6;s7;s7;s4;s9s13;s10s13;;s11s16;s12s16;s4;s16;s19;s21;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13219.inp" -scrdir="/scratch/" chk=000214767.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214767 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 8 8 8 13 19 6 7 8 23 9 10 11 12 14 24 15 25 17 26 18 27 14 15 28 29 17 18 20 30 31 21 32 33 34 35 36 22 37 38 39 40 41 1.7621 1.7739 1.7628 1.372 1.4636 1.5141 1.5151 1.5373 1.1333 1.4133 1.3974 1.4032 1.4019 1.3862 1.0913 1.4007 1.0902 1.3952 1.0899 1.3956 1.0908 1.4131 1.3985 1.0876 1.0845 1.4045 1.4041 1.4938 1.0881 1.0882 1.5282 1.1023 1.1024 1.0983 1.0983 1.1004 1.5233 1.1096 1.1097 1.0965 1.0975 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 6 7 7 8 5 5 9 5 5 11 1 1 1 2 2 3 6 6 14 6 6 15 7 7 17 7 7 18 4 4 14 9 9 13 10 10 13 17 17 18 11 11 16 12 12 16 4 4 4 21 21 32 16 16 16 34 34 35 19 19 19 22 22 37 21 21 21 39 39 40 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 7 8 23 8 23 23 9 10 10 11 12 12 2 3 5 3 5 5 14 24 24 15 25 25 17 26 26 18 27 27 14 15 15 13 28 28 13 29 29 18 20 20 16 30 30 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 118.2349 112.2002 114.9207 106.061 109.0605 108.4735 105.7049 116.8039 124.1001 119.0902 119.249 121.2775 119.4704 106.5259 108.0957 113.4878 107.0 109.9075 111.5038 121.0778 119.7005 119.2209 120.9898 121.3511 117.6591 120.3038 120.1762 119.5167 120.267 120.0146 119.7184 112.8921 125.7703 121.3374 118.6921 121.8986 119.4093 118.8092 119.4523 121.7384 119.309 120.3222 120.3654 120.2951 119.6993 120.0053 120.3538 119.6443 120.0019 102.6236 108.6003 108.6407 112.8872 112.8768 110.7531 112.3399 112.3503 110.6561 106.8817 107.1425 107.1668 110.9615 109.5413 109.5273 110.7318 110.7215 105.1957 111.9356 110.8496 111.9219 107.1234 107.6376 107.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 7 7 8 8 23 23 6 6 8 8 23 23 6 6 6 7 7 7 23 23 23 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 4 4 15 15 4 4 14 14 18 18 20 20 17 17 20 20 17 17 17 18 18 18 4 4 4 32 32 32 33 33 33 19 19 19 37 37 37 38 38 38 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 15 21 32 33 9 10 9 10 9 10 11 12 11 12 11 12 1 2 3 1 2 3 1 2 3 14 24 14 24 15 25 15 25 17 26 17 26 18 27 18 27 13 28 13 28 13 29 13 29 16 30 16 30 16 31 16 31 9 28 9 28 10 29 10 29 11 30 11 30 12 31 12 31 34 35 36 34 35 36 22 37 38 22 37 38 22 37 38 39 40 41 39 40 41 39 40 41 179.375 -0.7867 -179.4929 60.7786 -59.7583 84.1606 -94.951 -150.4917 30.3966 -34.1093 146.7791 -139.9457 40.6946 91.5554 -87.8043 -23.1133 157.527 -80.3206 160.5207 42.0378 46.645 -72.5137 169.0033 163.0936 43.9349 -74.548 -179.6556 0.0114 -0.4974 179.1696 179.783 -0.306 0.6904 -179.3986 -179.7168 -0.3743 -0.3453 178.9972 179.7068 -0.3293 0.3485 -179.6876 -0.0241 -179.9952 -179.6926 0.3362 -0.3557 179.5275 179.7301 -0.3867 0.1826 179.9808 -179.1642 0.634 -0.1892 179.8868 179.8467 -0.0772 -179.7842 0.1877 0.3694 -179.6587 179.9917 0.1113 -0.1827 179.9369 -0.0203 -179.8179 -179.3473 0.855 0.0236 179.9472 179.3503 -0.726 -150.7673 -30.2083 89.5312 29.9128 150.4718 -89.7887 -179.9749 -57.4121 57.4849 -63.2734 59.2894 174.1865 63.2807 -174.1565 -59.2595 60.4278 179.9676 -60.5144 -61.4421 58.0977 177.6157 -177.7271 -58.1873 61.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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= 81519 LenC2= 13488 LenP2D= 40571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00101 0.00356 0.00443 0.00559 0.00774 0.01014 0.01434 0.01479 0.01522 0.01711 0.01824 0.01979 0.02055 0.02067 0.02079 0.02088 0.02090 0.02103 0.02107 0.02111 0.02121 0.02144 0.02158 0.02181 0.02288 0.03673 0.04457 0.04896 0.05251 0.05398 0.05509 0.05597 0.05688 0.06066 0.06854 0.07303 0.07792 0.08210 0.09058 0.10983 0.12083 0.13467 0.14568 0.15220 0.15736 0.15929 0.15992 0.15997 0.15999 0.16003 0.16005 0.16013 0.16016 0.16035 0.16038 0.16091 0.16178 0.17062 0.18156 0.21903 0.21957 0.22007 0.22190 0.22453 0.22952 0.23103 0.23781 0.24150 0.24229 0.24821 0.25015 0.25302 0.26569 0.27058 0.28620 0.29326 0.29916 0.30093 0.30567 0.31870 0.32455 0.32637 0.32688 0.33195 0.33396 0.33426 0.33597 0.33821 0.33916 0.33988 0.34067 0.34241 0.34345 0.34545 0.34686 0.34880 0.35037 0.35068 0.35186 0.35391 0.35792 0.37311 0.39545 0.41163 0.41537 0.41729 0.42331 0.44356 0.44682 0.45292 0.45512 0.45676 0.46129 0.46877 0.48480 0.51347 RFO step: Lambda=-1.00085069D-08. 1 2 0.00034593 0.00000015 0.00000015 0.00000004 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 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 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 3.53634 3.55329 3.53711 2.64794 2.78842 2.90372 2.91051 2.94178 2.09487 2.68660 2.67297 2.67586 2.67891 2.65398 2.07292 2.67059 2.06706 2.66841 2.07165 2.66311 2.06772 2.67823 2.67687 2.06751 2.06714 2.67750 2.68353 2.86991 2.07230 2.07318 2.89199 2.09852 2.09835 2.08879 2.08529 2.09221 2.91867 2.08983 2.08969 2.09055 2.08655 2.09074 2.05920 1.96825 2.01460 1.84803 1.97013 1.86030 1.78039 2.03945 2.18552 2.05745 2.08729 2.13008 2.06544 1.86005 1.88779 1.99647 1.86317 1.91811 1.93228 2.12190 2.08547 2.07581 2.11769 2.09871 2.06647 2.11030 2.08793 2.08492 2.10484 2.09157 2.08670 2.01690 2.17892 2.08735 2.09080 2.11963 2.07272 2.09112 2.07821 2.11384 2.05665 2.11779 2.10861 2.11167 2.08656 2.08495 2.11739 2.08392 2.08186 1.86839 1.91334 1.91242 1.93679 1.93668 1.89609 1.94429 1.94646 1.93963 1.88432 1.86865 1.87703 1.94890 1.89877 1.89851 1.92478 1.92512 1.86556 1.94425 1.93212 1.94450 1.87923 1.88198 1.87894 3.11352 -0.02181 -3.11647 1.06446 -1.01487 1.56064 -1.53803 -2.42226 0.76226 -0.46727 2.71725 -2.33428 0.77723 1.62680 -1.54488 -0.31370 2.79781 -1.31850 2.87352 0.81957 0.98090 -1.11026 3.11897 2.97038 0.87921 -1.17474 -3.10467 0.03620 -0.00275 3.13812 3.10806 -0.06054 0.00979 3.12438 3.12237 -0.02863 0.00975 -3.14124 -3.12610 0.00194 -0.01424 3.11381 -0.00515 -3.13709 3.13716 0.00522 -0.00889 3.12719 -3.12397 0.01211 -0.00107 3.13978 -3.13328 0.00758 0.01023 -3.13703 -3.11786 0.01807 -3.12955 0.00265 0.00614 3.13834 3.13584 -0.00012 0.00074 -3.13522 -0.00323 3.13910 -3.12728 0.01505 -0.00131 -3.13724 3.12283 -0.01310 -2.33406 -0.22733 1.86693 0.82560 2.93233 -1.25660 -3.13797 -1.00958 1.01659 -1.05073 1.07766 3.10383 1.05915 -3.09565 -1.06947 1.05230 -3.14037 -1.05006 -1.06103 1.02948 3.11979 -3.11765 -1.02714 1.06317 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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0.00016 0.00022 0.00026 0.00019 0.00025 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00022 0.00023 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00009 -0.00007 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00011 -0.00005 0.00015 -0.00006 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00044 0.00056 -0.00011 -0.00012 -0.00013 -0.00018 -0.00021 -0.00017 -0.00020 -0.00022 -0.00025 -0.00014 -0.00013 -0.00011 -0.00010 -0.00013 -0.00012 -0.00012 -0.00018 -0.00005 -0.00014 -0.00019 -0.00006 -0.00008 -0.00014 0.00000 0.00005 0.00000 0.00008 0.00004 -0.00003 -0.00001 -0.00007 -0.00005 0.00012 0.00010 0.00011 0.00009 -0.00017 -0.00011 -0.00015 -0.00010 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00001 0.00009 0.00003 0.00011 0.00007 -0.00005 0.00002 -0.00011 0.00006 0.00006 -0.00005 -0.00005 -0.00006 -0.00003 0.00006 0.00009 -0.00009 -0.00017 -0.00016 -0.00024 0.00005 0.00017 0.00012 0.00025 0.00132 0.00113 0.00128 0.00124 0.00105 0.00121 -0.00014 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 3.53612 3.55353 3.53709 2.64794 2.78844 2.90369 2.91051 2.94183 2.09486 2.68661 2.67294 2.67588 2.67887 2.65397 2.07292 2.67060 2.06707 2.66839 2.07165 2.66312 2.06771 2.67823 2.67687 2.06751 2.06713 2.67754 2.68348 2.86993 2.07229 2.07318 2.89198 2.09852 2.09835 2.08882 2.08528 2.09217 2.91867 2.08983 2.08970 2.09054 2.08655 2.09073 2.05922 1.96824 2.01455 1.84802 1.97017 1.86034 1.78037 2.03943 2.18554 2.05745 2.08731 2.13006 2.06544 1.86007 1.88782 1.99657 1.86310 1.91806 1.93225 2.12190 2.08547 2.07581 2.11769 2.09873 2.06646 2.11030 2.08791 2.08494 2.10485 2.09159 2.08668 2.01688 2.17895 2.08735 2.09080 2.11963 2.07272 2.09112 2.07819 2.11386 2.05664 2.11778 2.10863 2.11167 2.08658 2.08493 2.11740 2.08391 2.08186 1.86837 1.91335 1.91239 1.93680 1.93669 1.89610 1.94418 1.94641 1.93978 1.88427 1.86866 1.87710 1.94890 1.89878 1.89850 1.92479 1.92511 1.86556 1.94426 1.93213 1.94450 1.87922 1.88198 1.87894 3.11397 -0.02125 -3.11659 1.06433 -1.01500 1.56047 -1.53824 -2.42242 0.76206 -0.46748 2.71700 -2.33442 0.77710 1.62669 -1.54498 -0.31383 2.79769 -1.31862 2.87334 0.81953 0.98076 -1.11046 3.11891 2.97029 0.87907 -1.17474 -3.10462 0.03621 -0.00267 3.13816 3.10803 -0.06055 0.00973 3.12433 3.12249 -0.02853 0.00987 -3.14116 -3.12627 0.00183 -0.01439 3.11371 -0.00517 -3.13711 3.13718 0.00524 -0.00889 3.12716 -3.12399 0.01206 -0.00107 3.13987 -3.13325 0.00769 0.01030 -3.13709 -3.11784 0.01796 -3.12949 0.00271 0.00609 3.13829 3.13579 -0.00015 0.00080 -3.13513 -0.00332 3.13893 -3.12744 0.01481 -0.00126 -3.13707 3.12295 -0.01285 -2.33274 -0.22620 1.86821 0.82684 2.93338 -1.25539 -3.13812 -1.00972 1.01646 -1.05087 1.07753 3.10371 1.05904 -3.09574 -1.06957 1.05221 -3.14047 -1.05015 -1.06114 1.02937 3.11968 -3.11776 -1.02725 1.06306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002432 0.000346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997421e-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 1 2 3 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 8 8 8 13 19 6 7 8 23 9 10 11 12 14 24 15 25 17 26 18 27 14 15 28 29 17 18 20 30 31 21 32 33 34 35 36 22 37 38 39 40 41 1.8714 1.8803 1.8718 1.4012 1.4756 1.5366 1.5402 1.5567 1.1086 1.4217 1.4145 1.416 1.4176 1.4044 1.0969 1.4132 1.0938 1.4121 1.0963 1.4093 1.0942 1.4173 1.4165 1.0941 1.0939 1.4169 1.4201 1.5187 1.0966 1.0971 1.5304 1.1105 1.1104 1.1053 1.1035 1.1071 1.5445 1.1059 1.1058 1.1063 1.1042 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 6 7 7 8 5 5 9 5 5 11 1 1 1 2 2 3 6 6 14 6 6 15 7 7 17 7 7 18 4 4 14 9 9 13 10 10 13 17 17 18 11 11 16 12 12 16 4 4 4 21 21 32 16 16 16 34 34 35 19 19 19 22 22 37 21 21 21 39 39 40 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 7 8 23 8 23 23 9 10 10 11 12 12 2 3 5 3 5 5 14 24 24 15 25 25 17 26 26 18 27 27 14 15 15 13 28 28 13 29 29 18 20 20 16 30 30 16 31 31 21 32 33 32 33 33 34 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 117.9833 112.7723 115.4281 105.8844 112.8801 106.5872 102.0086 116.8521 125.2212 117.8832 119.5927 122.0446 118.341 106.5731 108.1626 114.3896 106.7518 109.8995 110.7115 121.5761 119.4888 118.9351 121.3349 120.2474 118.4001 120.9114 119.6296 119.4569 120.5983 119.8383 119.5589 115.5598 124.8428 119.5965 119.794 121.4459 118.7579 119.8123 119.0726 121.1143 117.8374 121.3405 120.8144 120.9898 119.5511 119.4591 121.3177 119.3997 119.2819 107.0511 109.6262 109.5733 110.9699 110.9637 108.6377 111.3998 111.5241 111.1327 107.9638 107.0657 107.5459 111.6635 108.7917 108.7767 110.282 110.301 106.8885 111.3973 110.7026 111.4119 107.6719 107.8295 107.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 7 7 8 8 23 23 6 6 8 8 23 23 6 6 6 7 7 7 23 23 23 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 4 4 15 15 4 4 14 14 18 18 20 20 17 17 20 20 17 17 17 18 18 18 4 4 4 32 32 32 33 33 33 19 19 19 37 37 37 38 38 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 13 13 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 15 21 32 33 9 10 9 10 9 10 11 12 11 12 11 12 1 2 3 1 2 3 1 2 3 14 24 14 24 15 25 15 25 17 26 17 26 18 27 18 27 13 28 13 28 13 29 13 29 16 30 16 30 16 31 16 31 9 28 9 28 10 29 10 29 11 30 11 30 12 31 12 31 34 35 36 34 35 36 22 37 38 22 37 38 22 37 38 39 40 41 39 40 41 39 40 178.3918 -1.2496 -178.5608 60.9888 -58.1479 89.4182 -88.1224 -138.7852 43.6743 -26.7724 155.6871 -133.7442 44.532 93.2086 -88.5152 -17.9736 160.3025 -75.5443 164.6407 46.9581 56.2015 -63.6134 178.7039 170.19 50.3751 -67.3076 -177.8844 2.0743 -0.1575 179.8013 178.0785 -3.4684 0.561 179.014 178.8986 -1.6402 0.5588 -179.98 -179.1126 0.1113 -0.8157 178.4082 -0.2949 -179.7418 179.7461 0.2992 -0.5095 179.1746 -178.9903 0.6938 -0.0616 179.8961 -179.5236 0.4341 0.5859 -179.7388 -178.6401 1.0352 -179.3098 0.1519 0.3517 179.8135 179.6706 -0.0069 0.0427 -179.6348 -0.1854 179.8569 -179.1801 0.8622 -0.0751 -179.7507 178.9252 -0.7505 -133.7318 -13.025 106.967 47.3032 168.0101 -71.998 -179.7926 -57.8449 58.2461 -60.2024 61.7453 177.8363 60.6849 -177.3674 -61.2764 60.2925 -179.9302 -60.1642 -60.7927 58.9846 178.7506 -178.6282 -58.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.55099999999976 AuxInfo=1/0/N:22,20,21,17,18,11,12,9,10,14,15,19,16,7,6,13,5,8,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41ClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s3s5;s6;s6;s7;s7;s4;s9s13;s10s13;;s11s16;s12s16;s4;s16;s19;s21;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833757 0.000000 2.853413 2.843019 0.000000 7.061240 8.159017 6.240323 0.000000 2.761805 2.714278 2.730814 5.668958 0.000000 3.468624 4.087813 3.031605 4.160551 1.514066 0.000000 2.993590 3.216563 4.065008 6.382891 1.515064 2.514217 0.000000 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1.096944 3.426871 3.887441 4.239095 3.429575 2.160190 3.911646 5.639403 5.010101 5.286093 5.863667 7.009023 6.949487 8.342633 2.285665 0.000000 2.617329 4.793511 3.377558 4.650175 2.869277 2.180825 3.582186 2.951753 3.430061 1.093843 4.981877 3.407713 3.429123 3.912657 2.159664 5.868016 5.953736 4.713368 4.955828 7.244744 6.483895 7.256754 3.839484 4.344246 0.000000 4.754481 3.080909 4.926378 7.941706 2.746083 4.026455 2.177564 3.502479 4.345708 5.251675 1.096270 3.429967 6.628317 5.705021 6.434617 3.448391 2.172151 3.903619 9.042202 4.730780 10.332641 11.577662 2.336322 3.805105 5.497241 0.000000 3.141654 4.780793 4.929981 5.797044 2.801976 2.820034 2.179551 3.501261 3.847489 2.752931 3.429017 1.094190 4.574210 4.610576 3.747107 3.450676 3.908588 2.169020 6.334230 4.723962 7.765306 8.646892 3.813172 4.411192 2.586568 4.340782 0.000000 6.983399 7.306708 5.853954 2.566378 4.705500 3.463483 5.402309 5.922401 2.184639 3.913077 6.139704 5.770693 2.167404 1.094081 3.433157 7.392166 7.087233 6.770751 4.038932 8.637627 4.779967 6.280727 4.624114 2.506069 5.006489 6.240974 5.559149 0.000000 5.056427 7.088408 5.119755 2.790540 4.785117 3.444968 5.496267 5.212762 3.908414 2.167052 6.857538 5.164808 2.191939 3.449024 1.093883 7.542030 7.755760 6.308852 2.603140 8.805002 4.123345 4.794674 5.534945 5.005345 2.465048 7.368051 4.234264 4.346353 0.000000 6.164190 5.002732 7.180826 9.405229 4.728646 5.831581 3.447903 5.499943 6.138026 6.852272 2.173454 3.911189 8.173738 7.336304 7.957491 2.176781 1.096614 3.427437 10.443865 2.767394 11.695606 12.893069 4.659084 5.663249 6.998410 2.492032 5.005150 7.810581 8.799296 0.000000 5.005383 6.178258 7.172118 7.695945 4.756253 5.076284 3.443943 5.485451 5.805161 5.192299 3.904452 2.169682 6.630242 6.535098 6.002905 2.178106 3.426165 1.097081 8.225401 2.756631 9.520163 10.356764 5.545842 6.096805 5.038954 5.000683 2.487659 7.293914 6.413406 4.338028 0.000000 7.330701 9.231147 7.306841 2.123970 6.672828 5.201498 7.192381 7.389389 5.118651 4.219412 8.444459 6.726983 2.765874 4.090473 2.865145 8.840410 9.182255 7.634709 1.110490 9.928250 2.188979 2.809995 7.296134 6.120240 4.726643 8.992954 5.850412 4.523459 2.368121 10.186652 7.571805 0.000000 7.230031 8.971321 6.592609 2.123233 6.638797 5.158834 7.509775 7.126254 5.078065 4.186250 8.780031 7.323650 2.744926 4.060745 2.841359 9.609102 9.735337 8.446121 1.110401 10.854289 2.188834 2.813740 7.145859 6.077124 4.689191 9.156235 6.470900 4.497283 2.355139 10.723950 8.555683 1.803975 0.000000 6.707988 7.041157 8.881152 10.142689 6.423669 7.161947 4.902768 7.033198 7.783643 7.575439 4.561866 4.166923 9.041079 8.695005 8.518396 2.180185 3.363838 2.804249 10.801533 1.105342 12.061838 12.963876 6.941068 7.767627 7.417475 5.484190 4.891525 9.335124 9.019967 3.651117 2.672622 10.187462 11.155519 0.000000 7.258652 6.851736 8.963484 10.487868 6.416284 7.312172 4.906371 7.144570 7.725939 8.028701 4.084983 4.641120 9.353607 8.742962 9.024239 2.180325 2.678784 3.466729 11.350913 1.103485 12.574940 13.633937 6.653047 7.458361 8.035302 4.765210 5.597971 9.252524 9.697241 2.434668 3.813972 10.875344 11.731015 1.786569 0.000000 7.373569 7.508937 9.112972 9.522547 6.398459 6.940534 4.888952 7.354427 7.245090 7.497253 4.442830 4.265162 8.528634 8.036576 8.276735 2.178209 3.210639 2.961914 10.314701 1.107147 11.446782 12.457675 6.770823 7.115761 7.593282 5.314961 5.039750 8.503265 8.885423 3.404792 2.969926 9.754600 10.813591 1.779280 1.783278 0.000000 9.508993 10.988701 9.001200 2.625489 8.307645 6.787068 8.853139 9.230116 6.196470 6.166102 9.927620 8.552660 3.968068 4.850354 4.801521 10.419315 10.649745 9.384080 2.157636 11.440552 1.105890 2.189203 8.682432 6.968763 6.908153 10.352734 7.846385 4.692122 4.647671 11.546065 9.384435 2.521961 3.091319 11.851410 12.325206 11.101759 0.000000 9.432798 10.776471 8.441964 2.628571 8.282985 6.757191 9.111159 9.025434 6.167204 6.144708 10.213049 9.023866 3.956490 4.829996 4.788277 11.071335 11.125673 10.046885 2.157390 12.242890 1.105819 2.189391 8.561476 6.935902 6.882905 10.495942 8.313114 4.672972 4.640243 12.018686 10.183919 3.091370 2.518461 12.682232 13.077515 12.031319 1.776617 0.000000 9.735343 11.773480 9.640771 4.158277 9.279398 7.797842 9.816815 9.909664 7.638216 6.773742 11.067914 9.287682 5.214913 6.472831 5.406911 11.342230 11.763750 10.109519 2.819078 12.331994 2.203638 1.106270 9.879661 8.595993 7.170964 11.617434 8.372605 6.663405 4.732487 12.764237 9.917534 2.630813 3.190408 12.530307 13.316757 12.070645 2.555358 3.116024 0.000000 10.922240 12.700301 10.386949 4.607010 10.194922 8.666924 10.867767 10.865199 8.281236 7.796272 12.057334 10.508909 5.890424 6.983657 6.385227 12.550309 12.836477 11.397018 3.503796 13.589485 2.193256 1.104156 10.644676 9.142444 8.329113 12.490212 9.664201 6.937978 5.873153 13.789156 11.309329 3.820850 3.822933 13.887658 14.524585 13.302033 2.532324 2.531732 1.784545 0.000000 9.659226 11.573495 9.116475 4.160130 9.256472 7.771022 10.050908 9.717138 7.614021 6.753217 11.325696 9.725262 5.205648 6.457349 5.394188 11.947100 12.198454 10.730689 2.818333 13.083817 2.203898 1.106371 9.772303 8.569029 7.145316 11.745549 8.813323 6.650022 4.723925 13.195517 10.681055 3.183176 2.634148 13.323024 14.019759 12.935581 3.116148 2.556658 1.788127 1.784438 0.000000 0.2947767 0.1128690 0.0926257 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= 262 263 263 265 265 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 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= 81519 LenC2= 13365 LenP2D= 40024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.17D-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= 262 264 264 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2150.97857547208 -2150.70908806275 0.269487409329 -2151.19923359353 -0.490145530778 -2151.34692692794 -0.147693334414 -2151.36233701921 -0.015410091262 -2151.38005750208 -0.017720482875 -2151.38225217194 -0.002194669857 -2151.38253611931 -0.000283947367 -2151.38257166191 -0.000035542602 -2151.38257546364 -0.000003801728 -2151.38289019719 -0.000314733557 -2151.38289080075 -0.000000603557 -2151.38289064087 0.000000159884 -2151.38289122054 -0.000000579676 -2151.38289124258 -0.000000022036 -2151.38289124382 -0.000000001246 -2151.38289124393 -0.000000000109 -2151.38289124396 -0.000000000030 -2151.38289124 18 2.144860250299e+03 -9.493468899924e+03 2.987323245106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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. -5.96062897e-01 8.95995943e-01 1.65038787e-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 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007652039 0.014651288 0.050870427 0.042227486 -0.018878814 -0.021165638 -0.036682148 -0.039273075 -0.003390171 -0.009909595 0.003507463 -0.001677418 -0.000101924 -0.002084271 -0.013889046 0.004019663 -0.001530772 -0.003590908 -0.000839066 -0.001188063 -0.009085144 -0.007611477 0.015227679 -0.018971741 0.006832535 -0.001136566 -0.003317159 -0.000243953 0.000943062 0.008132035 -0.000022926 -0.002746335 -0.005061828 -0.007143507 0.002813488 0.004081940 0.002428490 0.003552078 -0.012705270 -0.000331536 0.000168700 0.002057235 -0.001209741 -0.000370657 0.003380539 0.005967290 0.003356151 0.001320747 0.003448061 0.000478747 -0.001795042 -0.001822102 0.000418170 0.002543547 -0.002225145 0.005668797 -0.015599377 0.007759667 0.009197390 0.001656970 -0.001706432 0.000514635 -0.000079918 -0.008434231 0.002243959 0.001058116 0.000541112 0.002969328 0.015214058 0.002737313 -0.000403651 -0.002797249 0.001387505 -0.000994932 0.000841490 -0.000580597 -0.002769941 -0.002981003 -0.002530066 0.000454232 0.000019307 -0.002869275 0.001481054 -0.002354132 -0.003797232 -0.000274649 0.005010519 0.004980409 0.001147514 -0.002596742 -0.000064572 0.003979825 0.003901556 -0.001861902 0.001323900 0.005852091 -0.003085864 -0.002955840 0.004415847 -0.001278499 0.001349144 0.003898676 0.003368185 -0.001526369 -0.002251549 -0.000272271 0.004600436 -0.002352482 0.001907002 -0.001841485 0.002829833 0.002130002 -0.001253168 0.003080102 0.002356855 0.003409101 0.004938939 -0.004471362 0.001825298 -0.001304612 -0.000648190 -0.006052853 0.001862457 0.050870427 0.009508559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2151.40911660349 -2151.40923431693 -0.000117713439 -2151.40934461714 -0.000110300214 -2151.40934509587 -0.000000478731 -2151.40934491885 0.000000177020 -2151.40934560889 -0.000000690034 -2151.40934563128 -0.000000022395 -2151.40934563222 -0.000000000933 -2151.40934563256 -0.000000000346 -2151.40934563255 0.000000000014 -2151.40934563 10 2.143479568652e+03 -9.376141495263e+03 2.929474608344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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. (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 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 -100.718142 -100.714338 -100.713774 -18.790952 -10.076830 -9.966121 -9.955282 -9.951413 -9.921793 -9.920930 -9.918353 -9.910851 -9.909900 -9.909030 -9.907976 -9.906144 -9.905464 -9.904554 -9.903811 -9.902400 -9.894308 -9.894113 -9.197067 -9.193112 -9.192630 -7.023400 -7.019614 -7.019086 -7.008982 -7.008615 -7.004997 -7.004591 -7.004417 -7.004247 -0.967405 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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 Cl Cl O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.184644 0.179016 0.201559 -0.252534 -0.311645 0.524059 0.523698 -0.950788 -0.402203 -0.383615 -0.423886 -0.344236 0.349987 -0.403383 -0.422052 0.471592 -0.408790 -0.425361 -0.270894 -0.823108 -0.388069 -0.693208 0.275537 0.235744 0.269907 0.244139 0.264399 0.256081 0.251779 0.236227 0.236548 0.206435 0.208175 0.226938 0.226827 0.236600 0.219318 0.219753 0.212739 0.228749 0.213323 0.00000 -9.96612 -9.95528 -9.95141 -9.92179 -9.92093 -9.91835 -9.91085 -9.90990 -9.90903 -9.90798 -9.90614 -9.90546 -9.90455 -9.90381 -9.90240 -9.89431 -9.89411 -9.19707 -9.19311 -9.19263 -7.02340 -7.01961 -7.01909 -7.00898 -7.00862 -7.00500 -7.00459 -7.00442 -7.00425 -0.96740 -0.85304 -0.78893 -0.77871 -0.75718 -0.75335 -0.73592 -0.71932 -0.68928 -0.68245 -0.67557 -0.65618 -0.62183 -0.61107 -0.56676 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0.34044 -0.25445 1.19562 0.04082 0.00120 0.04927 0.25136 0.05269 0.21351 -0.08492 0.21119 -1.48760 0.11096 -0.03178 0.22602 -0.41090 -1.05672 0.32282 -0.99756 -0.12323 0.58382 -0.02731 -0.03740 -0.22834 -0.20508 -0.03135 0.09233 -0.01460 0.05328 0.10472 -0.10439 0.09307 -0.02034 -0.01397 -0.01803 0.05428 -0.02083 0.00089 0.00049 -0.00202 0.00065 -0.00084 -0.00003 0.00108 0.00352 -0.00067 0.00023 0.00161 -0.00428 0.00246 0.00531 -0.00413 -0.05753 0.02403 -0.01169 0.00155 0.00617 -0.13443 0.00314 0.02808 0.05890 -0.00144 0.00307 0.00198 -0.00257 -0.00391 -0.00331 -0.00031 -0.00007 0.00032 -0.00088 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22397 0.97502 1.01047 1.09466 0.90782 1.80276 1.80269 1.78126 0.22714 0.22708 0.22948 0.92521 0.92490 0.64453 0.93484 0.93314 0.52604 0.74387 1.22397 0.97498 1.01066 1.09425 0.90703 1.78522 1.80057 1.80090 0.22910 0.22741 0.22747 0.69566 0.89641 0.89985 0.59008 0.90223 0.89890 0.74387 1.22397 0.97494 1.01085 1.09472 0.90472 1.79339 1.79106 1.80218 0.22817 0.22843 0.22724 0.80294 0.77247 0.91756 0.73269 0.72011 0.92242 1.13233 0.85935 0.94429 0.90912 1.01249 1.28180 1.13562 0.21708 0.44830 0.32531 1.17431 0.81387 0.71723 0.67143 0.88902 0.83906 0.90103 0.10961 -0.00751 0.22085 1.17435 0.81395 0.74752 0.41797 0.86214 0.81384 0.91545 -0.13430 0.16366 -0.29253 1.17439 0.81393 0.75105 0.39955 0.86042 0.84876 0.87275 -0.06391 -0.06492 -0.12308 1.17501 0.81350 0.72175 1.00988 0.73549 0.83274 0.76023 0.21723 0.19291 0.19810 1.17440 0.81402 0.75275 0.55117 0.90902 0.78061 0.92128 0.12979 0.22386 0.14873 1.17437 0.81394 0.74912 0.56731 0.90255 0.78074 0.93325 0.06790 0.22210 0.16604 1.17440 0.81400 0.75378 0.55386 0.86339 0.87803 0.86838 0.11899 0.18046 0.21457 1.17439 0.81395 0.75405 0.55258 0.88996 0.86217 0.85997 0.18109 0.08121 0.18919 1.17446 0.81402 0.77633 0.31321 0.77083 0.80343 0.95650 -0.02658 0.17308 -0.09444 1.17434 0.81408 0.74805 0.55727 0.90716 0.80350 0.91950 0.08150 0.23115 0.14667 1.17431 0.81409 0.74463 0.54485 0.91278 0.81384 0.91327 0.07621 0.25779 0.12652 1.17444 0.81405 0.75920 0.39699 0.85609 0.85499 0.85467 -0.05962 -0.02266 -0.07392 1.17439 0.81404 0.75130 0.55050 0.88041 0.86699 0.86491 0.22397 0.12538 0.16290 1.17438 0.81403 0.74998 0.55892 0.86655 0.87747 0.87052 0.08717 0.18543 0.18828 1.17443 0.81416 0.74773 0.61620 0.84122 0.95822 0.77926 0.05800 0.17803 0.08828 1.17419 0.81432 0.72345 0.73068 0.90460 0.89610 0.93087 0.20666 0.18380 0.24289 1.17427 0.81424 0.72469 0.61658 0.84937 0.92842 0.88867 0.06865 0.20172 0.12753 1.17425 0.81441 0.72396 0.68538 0.89888 0.92014 0.88484 0.19458 0.21574 0.16600 0.50880 0.21909 0.51632 0.25494 0.51443 0.23306 0.51637 0.24678 0.51691 0.23056 0.51181 0.23736 0.51652 0.23709 0.51643 0.25272 0.51604 0.25517 0.51433 0.28456 0.51415 0.28284 0.50847 0.26256 0.51101 0.26424 0.50693 0.25869 0.51187 0.26931 0.51189 0.26881 0.51032 0.27977 0.51053 0.26140 0.51023 0.27923 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 Cl Cl O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.085112 0.091440 0.108281 -0.265687 -0.328905 0.517957 0.531073 -0.656831 -0.405630 -0.377315 -0.419857 -0.358545 0.339144 -0.383205 -0.378297 0.445768 -0.414781 -0.372740 -0.255535 -0.807569 -0.394148 -0.678178 0.272107 0.228739 0.252517 0.236852 0.252530 0.250835 0.246390 0.230850 0.228785 0.201104 0.203015 0.228966 0.224747 0.234378 0.218819 0.219300 0.209904 0.228071 0.210540 0.00000 -6.22159062e-01 1.15295373e+00 1.58022814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5814 2.9305 0.4017 3.3541 -132.6148 -156.0104 -144.3613 7.6296 -11.7912 5.2848 11.7140 -11.6816 -0.0325 7.6296 -11.7912 5.2848 -165.0494 169.1539 -52.8447 -24.5376 98.3470 -4.6483 -28.9121 45.5923 -9.7217 7.7025 -10121.6091 -3645.4807 -1064.5492 412.1275 -132.4643 452.8364 98.9290 123.4559 67.5650 -2339.3657 -1999.7221 -794.0311 56.3480 41.4723 115.5743 0 -2151.4093456 9.505E-9 8.821E-6 8.7091093,-8.6849679,-0.0241414,5.6724003,-8.7664418,3.9291539 C01 [X(C18H19Cl3O1)] -0.6221591 1.1529537 0.1580228 @ -0.000004538 -0.000012271 -0.000017329 0.000012370 -0.000015482 -0.000010045 -0.000002186 0.000004284 0.000000982 0.000000028 -0.000003834 -0.000005412 -0.000007107 0.000013393 -0.000007041 0.000004785 -0.000004946 0.000012027 -0.000007581 0.000006630 0.000010911 -0.000018917 0.000001349 0.000034259 -0.000007563 -0.000001559 -0.000005884 0.000002822 -0.000001919 -0.000006784 0.000009974 0.000010118 -0.000010200 -0.000006337 -0.000012545 -0.000019106 0.000001359 0.000010360 0.000007468 0.000002840 0.000001070 0.000001249 -0.000001140 -0.000000025 -0.000001697 -0.000011588 -0.000005690 0.000028208 0.000000039 -0.000028269 -0.000012271 0.000025140 -0.000004332 -0.000009526 -0.000005828 0.000010378 0.000010203 -0.000002849 0.000015666 -0.000026628 0.000003108 0.000006630 0.000003306 0.000002409 0.000007270 0.000003286 -0.000005815 -0.000004731 -0.000000957 -0.000002945 -0.000000950 0.000000588 -0.000002003 -0.000001475 0.000001803 -0.000005245 -0.000005415 -0.000000377 0.000004557 0.000001645 -0.000002411 -0.000000727 0.000001663 0.000001325 0.000003177 0.000000469 0.000000503 -0.000004068 -0.000001639 -0.000003547 0.000000905 -0.000001500 -0.000005491 0.000000478 0.000004536 0.000001530 0.000001433 0.000004879 0.000001404 0.000004294 -0.000012234 0.000002017 0.000000170 -0.000011391 0.000001449 0.000010554 -0.000006240 0.000003194 0.000001489 0.000006097 0.000003288 -0.000000349 0.000006324 0.000003653 0.000001657 0.000005956 0.000002916 0.000002541 0.000008454 0.000005163 0.000000659 0.000009277 0.000003973 338.55099999999976 AuxInfo=1/0/N:22,20,21,17,18,11,12,9,10,14,15,19,16,7,6,13,5,8,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41ClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s3s5;s6;s6;s7;s7;s4;s9s13;s10s13;;s11s16;s12s16;s4;s16;s19;s21;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000214767 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.55099999999976 0 1 AuxInfo=1/0/N:22,20,21,17,18,11,12,9,10,14,15,19,16,7,6,13,5,8,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41ClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s3s5;s6;s6;s7;s7;s4;s9s13;s10s13;;s11s16;s12s16;s4;s16;s19;s21;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18781.inp" -scrdir="/scratch/" chk=000214767-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214767 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000079 0.073757 0.026695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.682614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.7780283827 282 640 282 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 338.55099999999976 AuxInfo=1/0/N:22,20,21,17,18,11,12,9,10,14,15,19,16,7,6,13,5,8,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41ClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s3s5;s6;s6;s7;s7;s4;s9s13;s10s13;;s11s16;s12s16;s4;s16;s19;s21;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.007479 0.000000 3.031356 3.011295 0.000000 7.166715 8.415146 6.438293 0.000000 2.886395 2.819863 2.826280 5.781559 0.000000 3.547589 4.235951 3.155952 4.251298 1.536583 0.000000 3.286741 3.274858 4.240834 6.507169 1.540175 2.562286 0.000000 1.871353 1.880321 1.871755 6.684452 1.556723 2.615081 2.580687 0.000000 4.949041 5.170404 4.056637 3.682528 2.521063 1.421689 3.359918 3.791395 0.000000 3.412082 5.015669 3.477988 3.764431 2.620846 1.414473 3.455166 3.175992 2.429577 0.000000 4.340018 3.390073 5.088299 7.604413 2.555621 3.737461 1.416006 3.444295 4.217062 4.805689 0.000000 3.408589 4.348228 5.084757 6.435525 2.588183 3.059303 1.417617 3.436231 3.943838 3.448834 2.433221 0.000000 5.850707 7.029655 5.197550 1.401229 4.386402 2.853145 5.156656 5.304123 2.441117 2.448321 6.289646 5.170782 0.000000 5.937501 6.503349 4.994000 2.384471 3.836447 2.466705 4.603345 4.993461 1.404426 2.819110 5.514051 4.915505 1.417256 0.000000 4.727619 6.385298 4.532285 2.497614 3.908509 2.465155 4.681904 4.544369 2.814745 1.413216 5.988066 4.534006 1.416541 2.449136 0.000000 5.338151 5.345845 7.028129 8.464058 4.408770 5.203132 2.869008 5.229391 5.741052 5.853343 2.462056 2.466374 7.278692 6.762906 6.869358 0.000000 5.247618 4.502663 6.430040 8.499884 3.863590 4.905097 2.460347 4.694664 5.333795 5.837741 1.412062 2.814625 7.248982 6.518196 6.949229 1.416872 0.000000 4.501836 5.254881 6.422153 7.473803 3.880432 4.407769 2.455495 4.682788 5.119292 4.781406 2.807407 1.409258 6.303306 6.020473 5.743612 1.420062 2.429651 0.000000 7.563955 9.225803 7.081979 1.475570 6.693551 5.169610 7.402530 7.400009 4.905565 4.318784 8.617204 7.142277 2.465980 3.739088 2.906415 9.290328 9.474546 8.157756 0.000000 6.676986 6.693612 8.528124 9.674529 5.927280 6.673438 4.387610 6.708847 7.141424 7.257304 3.859417 3.857287 8.570214 8.077559 8.191529 1.518690 2.559753 2.555877 10.460446 0.000000 9.089297 10.659045 8.459441 2.417366 8.093899 6.558214 8.787594 8.859044 6.097575 5.813137 9.939434 8.536975 3.735940 4.790631 4.408055 10.577098 10.763381 9.485743 1.530375 11.687189 0.000000 9.842614 11.693859 9.402673 3.810178 9.219207 7.703489 9.896021 9.844246 7.424924 6.766474 11.123052 9.519630 4.996298 6.188668 5.362716 11.622309 11.916673 10.438208 2.544134 12.692116 1.544493 0.000000 3.778458 2.783625 2.962346 6.118086 1.108557 2.126596 2.139127 2.090547 2.547922 3.430854 2.586284 3.432542 4.774390 3.940164 4.569878 4.825950 3.987129 4.576959 7.183063 6.313863 8.495889 9.720809 0.000000 5.451905 5.065870 4.383828 4.544057 2.688433 2.181704 3.392427 4.037473 1.096943 3.426870 3.887441 4.239095 3.429575 2.160190 3.911646 5.639404 5.010101 5.286093 5.863666 7.009023 6.949487 8.342633 2.285665 0.000000 2.617329 4.793510 3.377557 4.650174 2.869277 2.180825 3.582186 2.951752 3.430061 1.093843 4.981876 3.407713 3.429123 3.912657 2.159664 5.868015 5.953736 4.713369 4.955828 7.244743 6.483895 7.256754 3.839483 4.344245 0.000000 4.754481 3.080909 4.926377 7.941705 2.746082 4.026454 2.177565 3.502478 4.345708 5.251674 1.096270 3.429968 6.628316 5.705021 6.434617 3.448391 2.172152 3.903619 9.042201 4.730780 10.332641 11.577662 2.336322 3.805105 5.497241 0.000000 3.141655 4.780793 4.929981 5.797044 2.801977 2.820035 2.179551 3.501262 3.847490 2.752931 3.429017 1.094190 4.574211 4.610576 3.747107 3.450675 3.908588 2.169020 6.334230 4.723961 7.765307 8.646893 3.813173 4.411192 2.586569 4.340782 0.000000 6.983399 7.306708 5.853954 2.566379 4.705500 3.463484 5.402309 5.922401 2.184638 3.913077 6.139704 5.770693 2.167404 1.094081 3.433158 7.392166 7.087233 6.770751 4.038932 8.637626 4.779968 6.280728 4.624114 2.506069 5.006489 6.240974 5.559149 0.000000 5.056427 7.088408 5.119754 2.790540 4.785117 3.444969 5.496267 5.212762 3.908414 2.167052 6.857538 5.164808 2.191940 3.449024 1.093883 7.542030 7.755760 6.308853 2.603140 8.805002 4.123345 4.794675 5.534945 5.005345 2.465048 7.368051 4.234264 4.346354 0.000000 6.164190 5.002732 7.180825 9.405229 4.728646 5.831581 3.447903 5.499942 6.138027 6.852271 2.173454 3.911189 8.173738 7.336304 7.957491 2.176781 1.096614 3.427436 10.443865 2.767394 11.695607 12.893070 4.659084 5.663249 6.998410 2.492032 5.005150 7.810581 8.799296 0.000000 5.005383 6.178258 7.172117 7.695944 4.756253 5.076284 3.443943 5.485451 5.805161 5.192298 3.904452 2.169681 6.630242 6.535098 6.002904 2.178105 3.426165 1.097081 8.225400 2.756631 9.520163 10.356764 5.545842 6.096805 5.038953 5.000683 2.487658 7.293913 6.413406 4.338028 0.000000 7.330700 9.231147 7.306841 2.123970 6.672828 5.201498 7.192381 7.389388 5.118651 4.219412 8.444459 6.726983 2.765874 4.090473 2.865145 8.840409 9.182255 7.634709 1.110489 9.928250 2.188980 2.809995 7.296134 6.120239 4.726643 8.992954 5.850412 4.523460 2.368121 10.186652 7.571805 0.000000 7.230031 8.971321 6.592609 2.123232 6.638797 5.158833 7.509775 7.126253 5.078064 4.186250 8.780031 7.323650 2.744926 4.060744 2.841358 9.609102 9.735336 8.446121 1.110402 10.854288 2.188834 2.813741 7.145859 6.077122 4.689191 9.156234 6.470900 4.497283 2.355139 10.723949 8.555683 1.803975 0.000000 6.707988 7.041158 8.881151 10.142688 6.423669 7.161947 4.902768 7.033198 7.783643 7.575438 4.561866 4.166923 9.041079 8.695005 8.518396 2.180185 3.363838 2.804248 10.801532 1.105342 12.061838 12.963876 6.941068 7.767627 7.417474 5.484191 4.891524 9.335124 9.019966 3.651117 2.672622 10.187462 11.155518 0.000000 7.258653 6.851736 8.963484 10.487868 6.416284 7.312172 4.906371 7.144570 7.725939 8.028701 4.084983 4.641120 9.353608 8.742962 9.024239 2.180325 2.678784 3.466728 11.350912 1.103486 12.574940 13.633937 6.653048 7.458362 8.035302 4.765210 5.597971 9.252524 9.697241 2.434669 3.813972 10.875344 11.731015 1.786569 0.000000 7.373569 7.508938 9.112972 9.522546 6.398459 6.940534 4.888953 7.354427 7.245091 7.497253 4.442831 4.265162 8.528634 8.036576 8.276735 2.178209 3.210639 2.961914 10.314701 1.107148 11.446782 12.457675 6.770823 7.115762 7.593282 5.314962 5.039749 8.503265 8.885424 3.404793 2.969927 9.754601 10.813591 1.779280 1.783278 0.000000 9.508993 10.988701 9.001200 2.625489 8.307646 6.787068 8.853139 9.230116 6.196469 6.166102 9.927619 8.552660 3.968068 4.850354 4.801521 10.419314 10.649745 9.384080 2.157636 11.440551 1.105890 2.189203 8.682432 6.968763 6.908153 10.352734 7.846385 4.692123 4.647671 11.546065 9.384434 2.521961 3.091318 11.851410 12.325206 11.101759 0.000000 9.432798 10.776471 8.441965 2.628572 8.282985 6.757192 9.111159 9.025434 6.167204 6.144709 10.213049 9.023866 3.956490 4.829996 4.788278 11.071336 11.125673 10.046886 2.157390 12.242890 1.105820 2.189391 8.561476 6.935902 6.882905 10.495942 8.313115 4.672973 4.640244 12.018686 10.183920 3.091371 2.518461 12.682233 13.077516 12.031320 1.776618 0.000000 9.735343 11.773479 9.640771 4.158277 9.279398 7.797842 9.816814 9.909664 7.638215 6.773742 11.067913 9.287682 5.214913 6.472831 5.406911 11.342230 11.763751 10.109519 2.819078 12.331994 2.203638 1.106271 9.879661 8.595993 7.170964 11.617433 8.372606 6.663406 4.732487 12.764237 9.917534 2.630813 3.190408 12.530307 13.316757 12.070645 2.555358 3.116024 0.000000 10.922240 12.700301 10.386949 4.607010 10.194922 8.666924 10.867767 10.865199 8.281236 7.796272 12.057334 10.508909 5.890424 6.983657 6.385227 12.550308 12.836477 11.397019 3.503797 13.589485 2.193255 1.104155 10.644676 9.142444 8.329114 12.490212 9.664201 6.937978 5.873153 13.789155 11.309329 3.820850 3.822933 13.887658 14.524585 13.302033 2.532324 2.531732 1.784545 0.000000 9.659226 11.573494 9.116475 4.160130 9.256473 7.771023 10.050907 9.717137 7.614021 6.753217 11.325696 9.725261 5.205647 6.457349 5.394188 11.947100 12.198454 10.730689 2.818333 13.083817 2.203898 1.106371 9.772302 8.569028 7.145316 11.745549 8.813323 6.650023 4.723925 13.195517 10.681054 3.183176 2.634148 13.323024 14.019758 12.935581 3.116148 2.556658 1.788127 1.784438 0.000000 C18H19Cl3O 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 0 338.55099999999976 AuxInfo=1/0/N:22,20,21,17,18,11,12,9,10,14,15,19,16,7,6,13,5,8,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41ClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s3s5;s6;s6;s7;s7;s4;s9s13;s10s13;;s11s16;s12s16;s4;s16;s19;s21;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2947767 0.1128690 0.0926257 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= 81519 LenC2= 13365 LenP2D= 40024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.17D-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= 262 264 264 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2151.02889523066 -2149.34473648396 1.684158746702 -2151.02291995476 -1.678183470804 -2151.37404167415 -0.351121719390 -2151.37222736008 0.001814314071 -2151.40844303651 -0.036215676431 -2151.40929843714 -0.000855400625 -2151.40947561836 -0.000177181220 -2151.40950800683 -0.000032388469 -2151.40937032042 0.000137686404 -2151.40935587888 0.000014441544 -2151.40937477125 -0.000018892373 -2151.40937507177 -0.000000300515 -2151.40937514292 -0.000000071152 -2151.40937522443 -0.000000081510 -2151.40937522577 -0.000000001344 -2151.40937522576 0.000000000011 -2151.40937522577 -0.000000000008 -2151.40937523 18 2.143479287673e+03 -9.376141146670e+03 2.929474455388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489458. 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= 1.76D-14 1.00D-09 XBig12= 4.87D+02 7.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.30D+02 2.40D+00. 123 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 6.76D-01 1.14D-01. 123 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 3.56D-04 1.52D-03. 84 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 8.57D-08 3.04D-05. 12 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 7.08D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.09D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 591 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.245 20.508 205.582 -15.542 10.222 190.301 485.937 28.757 341.750 -46.266 27.322 406.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4079.500S 2017-11-24T23:36:35.000+01:00 -100.71816 -100.71433 -100.71378 -18.79096 -10.07683 -9.96613 -9.95529 -9.95142 -9.92179 -9.92094 -9.91835 -9.91086 -9.90991 -9.90904 -9.90797 -9.90615 -9.90547 -9.90455 -9.90381 -9.90240 -9.89431 -9.89411 -9.19708 -9.19310 -9.19263 -7.02341 -7.01960 -7.01909 -7.00900 -7.00863 -7.00499 -7.00458 -7.00442 -7.00425 -0.96741 -0.85304 -0.78894 -0.77871 -0.75719 -0.75335 -0.73592 -0.71932 -0.68928 -0.68245 -0.67557 -0.65618 -0.62183 -0.61107 -0.56677 -0.55343 -0.55031 -0.53375 -0.52874 -0.51279 -0.48327 -0.45832 -0.45249 -0.43867 -0.43811 -0.42232 -0.41350 -0.41122 -0.40436 -0.40008 -0.38556 -0.37895 -0.37765 -0.37557 -0.37345 -0.37259 -0.35822 -0.34500 -0.33622 -0.33202 -0.32936 -0.31969 -0.31418 -0.31001 -0.30825 -0.30059 -0.29852 -0.29813 -0.29372 -0.28348 -0.27933 -0.27538 -0.27050 -0.26640 -0.25912 -0.23066 -0.22563 -0.21772 -0.19233 -0.08891 -0.05103 -0.04531 -0.04085 -0.03688 -0.03195 -0.02338 0.04842 0.07686 0.08405 0.08793 0.09052 0.09118 0.09788 0.10845 0.11445 0.12041 0.12862 0.13252 0.14403 0.14686 0.14987 0.15117 0.15601 0.15927 0.16320 0.16823 0.16987 0.17606 0.17795 0.18169 0.18833 0.19164 0.19943 0.20582 0.21607 0.21797 0.21954 0.23818 0.24409 0.24676 0.25382 0.25794 0.26717 0.27079 0.27451 0.27927 0.28630 0.30183 0.30245 0.31319 0.31423 0.32391 0.32639 0.33005 0.33221 0.33355 0.34419 0.34754 0.34943 0.35221 0.35962 0.36356 0.36752 0.37892 0.38615 0.39014 0.39589 0.39992 0.40439 0.40973 0.41530 0.42256 0.42579 0.42664 0.43449 0.43987 0.45008 0.45840 0.47021 0.47413 0.48144 0.49073 0.50038 0.51152 0.52315 0.52977 0.53679 0.56402 0.57431 0.58166 0.59769 0.61172 0.62619 0.63104 0.63773 0.64218 0.64814 0.66034 0.67020 0.67747 0.70134 0.71376 0.72298 0.73857 0.74931 0.75931 0.77091 0.77520 0.78458 0.80071 0.82590 0.83753 0.84246 0.87462 0.88516 0.89709 0.90889 0.91329 0.92151 0.93827 0.94222 0.95696 0.96902 0.97360 0.98405 0.99816 1.01033 1.02656 1.03503 1.04731 1.05675 1.06797 1.07343 1.07630 1.08147 1.09900 1.10519 1.10750 1.14144 1.14852 1.17877 1.18663 1.21581 1.22078 1.25009 1.28296 1.29432 1.35054 1.37529 1.41649 1.44686 1.49349 1.51564 1.80418 5.86762 5.86986 5.88297 5.89844 5.91311 5.91561 5.93059 5.93949 5.94153 8.62437 8.75417 8.78520 22.28251 22.37702 22.45319 22.49027 22.55273 22.56323 22.57493 22.57762 22.58957 22.62271 22.64432 22.64984 22.66887 22.68826 22.72013 22.72426 22.78247 22.79925 41.56740 217.50669 217.64065 217.67271 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 Cl Cl O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.085238 0.091465 0.108362 -0.265666 -0.328417 0.517590 0.530957 -0.657198 -0.405499 -0.377143 -0.419938 -0.358598 0.339151 -0.383158 -0.378417 0.445842 -0.414659 -0.372916 -0.255467 -0.807511 -0.394294 -0.678090 0.272032 0.228760 0.252484 0.236824 0.252569 0.250838 0.246439 0.230892 0.228763 0.201100 0.203016 0.228938 0.224730 0.234342 0.218845 0.219319 0.209884 0.228067 0.210522 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 Cl Cl Cl O C C C C C C C C C C C C C C C C C C 0.085238 0.091465 0.108362 -0.265666 -0.056385 0.517590 0.530957 -0.657198 -0.176739 -0.124658 -0.183114 -0.106028 0.339151 -0.132320 -0.131977 0.445842 -0.183768 -0.144153 0.148648 -0.119500 0.043870 -0.029616 0.00000 -7.34378407e-01 1.07835597e+00 1.98365949e-01 3.06244588e+02 2.05077925e+01 2.05581713e+02 -1.55418243e+01 1.02221029e+01 1.90301228e+02 -2.2697 -0.0023 0.0019 0.0021 2.2393 9.2647 19.7471 23.5654 28.2205 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 19.7082 23.4590 28.1758 39.7256 50.9036 55.4651 66.9143 70.0255 85.0616 119.4587 139.1219 147.6323 171.4576 180.6831 189.7633 194.1802 221.7675 225.6647 266.4699 275.4065 295.3612 305.8221 335.2202 352.1579 361.9526 371.0395 407.0857 412.8379 470.3175 499.2808 502.7521 544.6945 581.9932 590.5463 635.0798 643.7311 683.7474 692.2967 718.1214 742.6016 768.3368 783.6121 793.8562 812.9139 821.9437 830.9860 841.3374 847.3672 877.4832 896.7811 902.4024 949.7164 953.2380 967.5806 972.1979 981.3294 989.0014 1001.9908 1013.5708 1014.6212 1047.5009 1053.9596 1122.9341 1127.2323 1136.3260 1141.8952 1181.5932 1185.0935 1197.8702 1206.2312 1225.1418 1230.4876 1233.0433 1249.0017 1287.1486 1297.7320 1310.9863 1320.5766 1323.3933 1376.3231 1379.1811 1389.5638 1395.6964 1398.9761 1408.0513 1422.4650 1470.5232 1472.7317 1475.6206 1479.7380 1480.2976 1489.5573 1501.7837 1505.6377 1581.4678 1584.2336 1621.7195 1623.4359 2945.9413 2976.7885 2978.4361 2998.6887 3003.9383 3004.6870 3052.5025 3055.8788 3080.8994 3083.9071 3086.5270 3119.6733 3121.1197 3123.3951 3143.2592 3148.2307 3159.8871 3165.5365 3169.5352 4.3878 1.0426 3.6613 5.5139 5.5593 5.5946 4.6893 4.5631 1.8159 5.9824 2.7521 4.7478 5.5464 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