Gaussian 09 GINC-KIMIK2032 CBGUSER 000264925 EM64L-G09RevD.01 5-Mar-2018 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 297.0719999999998 0 1 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22102.inp" -scrdir="/scratch/" chk=000264925.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 000264925 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 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 19 20 6 11 6 12 9 16 17 7 21 8 14 13 18 13 15 11 12 22 23 24 25 26 27 28 15 29 30 19 31 32 20 33 34 35 36 37 38 39 40 41 1.7863 1.7865 1.4408 1.4424 1.4409 1.4428 1.4222 1.4838 1.4837 1.5012 1.109 1.4104 1.4013 1.399 1.4944 1.4122 1.4138 1.5296 1.5293 1.1034 1.1106 1.1053 1.1034 1.1036 1.1051 1.0871 1.3915 1.096 1.0865 1.5329 1.1153 1.1183 1.533 1.1182 1.1152 1.0982 1.0972 1.1048 1.1093 1.1077 1.1076 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 16 3 3 3 4 4 7 6 6 8 7 7 13 5 5 13 11 11 11 12 12 22 3 3 3 10 10 24 4 4 4 10 10 26 8 8 9 7 7 15 9 9 14 5 5 5 19 19 31 5 5 5 20 20 33 8 8 8 35 35 36 1 1 1 16 16 38 2 2 2 17 17 40 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 16 17 17 4 7 21 7 21 21 8 14 14 13 18 18 13 15 15 12 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 28 15 29 29 14 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 114.1845 113.9706 119.1059 119.1459 114.7325 109.3513 106.4867 109.4236 107.5189 108.8766 115.0554 120.6208 120.0566 119.3166 119.8157 120.5475 119.6366 120.3248 120.3935 119.1394 109.3233 111.318 109.1006 111.2868 109.1814 106.5566 110.1311 102.0692 108.9683 112.6031 112.4666 110.0686 110.1724 108.8446 102.0314 112.5349 112.6931 110.0127 120.6622 118.7855 120.5212 121.2313 118.9182 119.8493 119.7832 121.1325 119.0587 113.498 108.6676 108.4921 110.2396 110.0957 105.5206 113.4542 108.4666 108.7125 110.1067 110.2336 105.545 111.4394 112.9105 110.6372 107.2499 107.5353 106.7921 108.1678 108.0178 108.0821 112.1292 112.171 108.1192 108.1841 108.0813 108.041 112.1671 112.103 108.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 11 11 11 6 6 6 12 12 12 6 6 6 16 16 17 17 9 9 9 17 17 17 9 9 9 16 16 16 3 3 4 4 21 21 6 6 14 14 6 6 8 8 7 7 18 18 7 7 7 13 13 13 5 5 15 15 5 5 13 13 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 7 7 29 29 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 11 11 11 6 6 6 12 12 12 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 14 14 14 14 13 13 13 13 18 18 18 18 18 18 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 7 21 10 24 25 3 7 21 10 26 27 13 15 13 15 19 31 32 19 31 32 20 33 34 20 33 34 8 14 8 14 8 14 13 18 13 18 15 29 15 29 9 28 9 28 35 36 37 35 36 37 8 28 8 28 14 30 14 30 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 9 30 9 30 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 57.5584 173.4498 -61.6138 -56.4412 -176.2419 67.364 -57.6334 -172.8648 61.8768 56.7362 -67.0987 176.6395 166.9394 -17.4334 17.7655 -166.6073 -69.6393 167.3316 53.0758 80.8391 -42.1899 -156.4458 69.4496 -53.2313 -167.526 -81.0162 156.3028 42.0082 71.8255 -107.2742 -171.0582 9.8421 -49.5866 131.3137 178.254 -1.5975 -2.6397 177.5088 -178.3246 1.2764 2.564 -177.835 1.3924 179.3746 -178.7547 -0.7725 72.6961 -166.5179 -46.8932 -107.1556 13.6303 133.2551 175.6663 -2.2807 -0.0153 -177.9624 -175.7755 2.364 -0.0969 178.0426 52.3363 165.5297 -69.4136 175.6899 -71.1167 53.94 -66.9969 46.1965 171.2532 -52.5445 69.1233 -165.7688 -175.9166 -54.2488 70.8591 66.7387 -171.5934 -46.4856 -1.194 -179.3722 179.2086 1.0305 -179.1584 -60.1541 61.7326 -56.9978 62.0065 -176.1068 59.0156 178.0199 -60.0934 -179.9976 -60.8814 60.9747 -58.2272 60.889 -177.2549 57.819 176.9352 -61.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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= 14535 NPrTT= 71357 LenC2= 12181 LenP2D= 37837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00329 0.00347 0.00488 0.00701 0.00751 0.00778 0.00950 0.01205 0.01507 0.01578 0.01925 0.01957 0.01993 0.02035 0.02057 0.02106 0.02147 0.02657 0.02746 0.03761 0.03786 0.04650 0.04887 0.05035 0.05145 0.05368 0.05373 0.05484 0.05689 0.05728 0.05777 0.05884 0.06408 0.06845 0.06877 0.07168 0.07293 0.07665 0.08396 0.09196 0.09210 0.10040 0.11517 0.11580 0.11999 0.12627 0.12995 0.13066 0.14106 0.15911 0.15938 0.15987 0.16000 0.16005 0.16022 0.16081 0.16099 0.16140 0.16484 0.18164 0.19204 0.20236 0.22260 0.22314 0.22333 0.22485 0.22796 0.23847 0.24683 0.24997 0.25008 0.25228 0.26704 0.27216 0.27917 0.28842 0.29100 0.29315 0.29673 0.30922 0.31941 0.32058 0.32205 0.32281 0.32569 0.32667 0.32702 0.32839 0.32888 0.32972 0.33101 0.33120 0.33132 0.33194 0.33268 0.33305 0.33376 0.33786 0.33945 0.34073 0.34140 0.34624 0.35243 0.35726 0.35833 0.37049 0.37443 0.38499 0.39813 0.41114 0.41525 0.43718 0.44685 0.45466 0.46675 0.48812 RFO step: Lambda=-3.52560060D-07. 1 2 3 0.00198177 0.00000360 0.00000000 0.00000295 0.00000028 0.00000028 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 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.57726 3.57819 2.79895 2.79859 2.75772 2.79484 2.68078 2.78160 2.78111 2.85272 2.11605 2.69145 2.66726 2.66890 2.87264 2.69748 2.69568 2.91089 2.91215 2.09331 2.08693 2.08127 2.10599 2.10451 2.08094 2.06826 2.65804 2.06586 2.06696 2.91372 2.08639 2.08852 2.91397 2.08884 2.08633 2.09413 2.08445 2.08664 2.07886 2.07745 2.07744 2.07869 1.92043 1.93009 2.10725 2.11046 2.06540 1.94033 1.89367 1.86503 1.91494 1.88663 1.96331 2.10103 2.10608 2.07605 2.08087 2.11869 2.08363 2.11449 2.11862 2.05006 1.89964 1.92897 1.90902 1.92216 1.91063 1.89334 1.92079 1.83956 1.90982 1.96302 1.92477 1.90366 1.92917 1.90377 1.83863 1.92476 1.96215 1.90284 2.13398 2.04670 2.10248 2.12395 2.06737 2.09183 2.10128 2.11554 2.06634 1.95066 1.90343 1.93005 1.90380 1.91082 1.86280 1.95156 1.93004 1.90419 1.91056 1.90305 1.86207 1.94586 1.94207 1.93052 1.87644 1.87015 1.89617 1.90846 1.84283 1.84767 1.96488 1.96141 1.93082 1.90813 1.84683 1.84334 1.96160 1.96520 1.93091 1.06434 -3.11157 -0.99057 -1.02240 3.14009 1.09524 -1.05523 3.13325 0.98654 1.00928 -1.10975 3.13298 -3.13462 -0.00021 -0.00741 3.12700 -1.42735 2.74949 0.70623 1.72827 -0.37809 -2.42134 1.43128 -0.70259 -2.74541 -1.72436 2.42496 0.38214 1.24867 -1.88505 -2.91160 0.23787 -0.81085 2.33861 -3.12875 0.01177 0.00510 -3.13756 3.13106 -0.01956 -0.00277 3.12980 0.00584 3.13989 -3.13470 -0.00065 1.13221 -3.05622 -0.94686 -2.01045 0.08430 2.19366 3.11613 -0.01768 -0.01855 3.13082 -3.11405 0.02021 0.02061 -3.12831 0.97320 3.01851 -1.13548 3.08621 -1.15166 0.97754 -1.11357 0.93173 3.06093 -0.96349 1.14307 -3.01257 -3.08067 -0.97411 1.15343 1.12229 -3.05434 -0.92680 -0.01050 3.13822 3.14024 0.00577 3.07830 -1.16238 1.03189 -1.09876 0.94376 3.13802 0.93374 2.97625 -1.11267 -3.06828 -1.02300 1.17179 -0.92331 1.12197 -2.96642 1.10775 -3.13016 -0.93537 0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00005 -0.00004 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00006 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00005 0.00004 0.00016 0.00001 -0.00017 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00003 0.00004 -0.00002 -0.00010 0.00003 0.00001 0.00003 0.00006 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00003 -0.00007 0.00003 0.00003 -0.00002 -0.00002 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0.00010 0.00000 0.00021 0.00016 -0.00007 -0.00012 0.00006 0.00029 0.00016 0.00039 -0.00354 -0.00322 -0.00332 -0.00364 -0.00332 -0.00342 0.00026 0.00002 -0.00023 -0.00047 -0.00023 -0.00017 0.00026 0.00032 0.00042 0.00026 0.00035 0.00088 0.00072 0.00081 0.00074 0.00058 0.00067 -0.00044 -0.00045 -0.00033 -0.00090 -0.00091 -0.00079 -0.00077 -0.00078 -0.00067 -0.00011 -0.00018 -0.00006 -0.00012 -0.00013 0.00000 0.00011 -0.00017 -0.00004 0.00008 -0.00011 0.00002 0.00013 0.00025 -0.00001 0.00013 -0.00012 -0.00038 -0.00024 0.00003 -0.00023 -0.00010 0.00019 0.00016 -0.00015 -0.00001 0.00014 -0.00003 -0.00010 -0.00004 -0.00011 -0.00010 -0.00010 -0.00003 -0.00001 -0.00005 -0.00013 -0.00001 0.00009 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00007 -0.00010 0.00001 -0.00007 -0.00003 -0.00002 -0.00010 0.00010 0.00001 -0.00002 0.00008 0.00000 0.00002 -0.00008 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00002 0.00024 0.00020 0.00060 -0.00001 -0.00055 -0.00017 0.00003 0.00003 0.00009 -0.00015 0.00016 0.00001 0.00004 -0.00005 0.00010 -0.00013 0.00003 -0.00030 0.00029 0.00002 -0.00013 0.00025 -0.00013 0.00027 -0.00014 -0.00013 -0.00015 -0.00020 0.00000 0.00018 0.00003 0.00013 -0.00014 0.00006 -0.00024 0.00006 0.00012 0.00013 -0.00007 0.00019 -0.00012 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00010 -0.00004 0.00008 0.00001 0.00003 -0.00020 0.00001 -0.00009 0.00012 -0.00017 0.00029 -0.00015 0.00014 0.00021 -0.00021 0.00016 -0.00027 -0.00005 -0.00003 -0.00007 -0.00010 0.00008 -0.00010 0.00020 0.00003 -0.00006 -0.00015 -0.00025 0.00019 0.00023 -0.00030 -0.00027 -0.00004 -0.00019 -0.00021 -0.00026 0.00032 0.00033 0.00018 0.00013 0.00010 0.00005 -0.00239 -0.00215 0.00171 0.00195 0.00075 0.00069 0.00092 -0.00325 -0.00331 -0.00308 -0.00111 -0.00083 -0.00066 0.00290 0.00318 0.00335 -0.00042 -0.00054 -0.00055 -0.00067 -0.00058 -0.00070 -0.00003 -0.00028 0.00009 -0.00016 -0.00001 0.00005 -0.00013 -0.00007 0.00017 0.00052 0.00042 0.00077 -0.00552 -0.00508 -0.00514 -0.00578 -0.00533 -0.00540 -0.00015 -0.00051 -0.00038 -0.00075 0.00011 0.00029 0.00034 0.00052 0.00037 0.00014 0.00045 0.00077 0.00054 0.00086 0.00069 0.00046 0.00078 -0.00037 -0.00035 -0.00006 -0.00077 -0.00074 -0.00045 -0.00069 -0.00067 -0.00037 -0.00009 -0.00027 -0.00015 -0.00033 0.00060 0.00054 0.00080 0.00062 0.00057 0.00083 0.00040 0.00035 0.00061 0.00017 -0.00003 0.00022 -0.00006 -0.00027 -0.00001 -0.00018 -0.00038 -0.00013 3.57745 3.57835 2.79880 2.79858 2.75787 2.79481 2.68068 2.78156 2.78100 2.85262 2.11595 2.69142 2.66725 2.66885 2.87251 2.69747 2.69577 2.91087 2.91213 2.09328 2.08696 2.08126 2.10592 2.10442 2.08095 2.06818 2.65801 2.06584 2.06686 2.91382 2.08640 2.08850 2.91404 2.08884 2.08636 2.09404 2.08441 2.08668 2.07886 2.07744 2.07747 2.07871 1.92067 1.93030 2.10784 2.11045 2.06485 1.94016 1.89370 1.86507 1.91502 1.88647 1.96347 2.10103 2.10612 2.07601 2.08097 2.11856 2.08366 2.11418 2.11890 2.05008 1.89951 1.92922 1.90890 1.92243 1.91049 1.89321 1.92064 1.83936 1.90982 1.96321 1.92480 1.90379 1.92904 1.90382 1.83839 1.92482 1.96227 1.90297 2.13391 2.04689 2.10236 2.12397 2.06733 2.09185 2.10125 2.11556 2.06635 1.95077 1.90339 1.93013 1.90381 1.91085 1.86260 1.95156 1.92995 1.90431 1.91039 1.90334 1.86192 1.94600 1.94228 1.93030 1.87660 1.86988 1.89612 1.90843 1.84276 1.84757 1.96496 1.96131 1.93102 1.90816 1.84678 1.84318 1.96135 1.96539 1.93114 1.06404 -3.11184 -0.99061 -1.02259 3.13987 1.09498 -1.05491 3.13358 0.98672 1.00940 -1.10965 3.13302 -3.13701 -0.00236 -0.00570 3.12895 -1.42660 2.75018 0.70715 1.72501 -0.38140 -2.42443 1.43016 -0.70342 -2.74607 -1.72146 2.42814 0.38549 1.24824 -1.88560 -2.91215 0.23719 -0.81144 2.33791 -3.12878 0.01149 0.00519 -3.13773 3.13104 -0.01951 -0.00290 3.12973 0.00602 3.14041 -3.13428 0.00012 1.12669 -3.06130 -0.95200 -2.01623 0.07896 2.18827 3.11598 -0.01819 -0.01893 3.13008 -3.11395 0.02050 0.02095 -3.12779 0.97357 3.01864 -1.13502 3.08698 -1.15113 0.97839 -1.11288 0.93219 3.06171 -0.96386 1.14272 -3.01263 -3.08143 -0.97485 1.15298 1.12160 -3.05501 -0.92717 -0.01059 3.13795 3.14008 0.00544 3.07889 -1.16184 1.03269 -1.09813 0.94432 3.13885 0.93414 2.97660 -1.11206 -3.06811 -1.02304 1.17202 -0.92337 1.12170 -2.96643 1.10757 -3.13055 -0.93550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000027 0.008502 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.659749e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 19 20 6 11 6 12 9 16 17 7 21 8 14 13 18 13 15 11 12 22 23 24 25 26 27 28 15 29 30 19 31 32 20 33 34 35 36 37 38 39 40 41 1.893 1.8935 1.4811 1.4809 1.4593 1.479 1.4186 1.472 1.4717 1.5096 1.1198 1.4243 1.4115 1.4123 1.5201 1.4274 1.4265 1.5404 1.541 1.1077 1.1044 1.1014 1.1144 1.1137 1.1012 1.0945 1.4066 1.0932 1.0938 1.5419 1.1041 1.1052 1.542 1.1054 1.104 1.1082 1.103 1.1042 1.1001 1.0993 1.0993 1.1 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 9 9 16 3 3 3 4 4 7 6 6 8 7 7 13 5 5 13 11 11 11 12 12 22 3 3 3 10 10 24 4 4 4 10 10 26 8 8 9 7 7 15 9 9 14 5 5 5 19 19 31 5 5 5 20 20 33 8 8 8 35 35 36 1 1 1 16 16 38 2 2 2 17 17 40 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 16 17 17 4 7 21 7 21 21 8 14 14 13 18 18 13 15 15 12 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 28 15 29 29 14 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 110.0328 110.5863 120.7362 120.9202 118.3386 111.1727 108.4992 106.8585 109.7178 108.0957 112.4896 120.38 120.6694 118.9491 119.2251 121.3918 119.3831 121.1513 121.3878 117.4597 108.8415 110.5218 109.3789 110.1314 109.4713 108.4802 110.0531 105.3991 109.4246 112.4729 110.2812 109.0715 110.5334 109.0778 105.3456 110.2804 112.4228 109.025 122.2682 117.2672 120.4631 121.6932 118.4516 119.8531 120.3943 121.2117 118.3927 111.7648 109.0583 110.5837 109.0799 109.482 106.7307 111.816 110.5831 109.1022 109.4673 109.037 106.6889 111.4895 111.2722 110.6105 107.512 107.1515 108.6424 109.3467 105.5865 105.8635 112.5792 112.3806 110.6278 109.3276 105.8158 105.6154 112.3913 112.5974 110.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 6 6 6 12 12 12 6 6 6 16 16 17 17 9 9 9 17 17 17 9 9 9 16 16 16 3 3 4 4 21 21 6 6 14 14 6 6 8 8 7 7 18 18 7 7 7 13 13 13 5 5 15 15 5 5 13 13 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 7 7 29 29 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 11 11 11 6 6 6 12 12 12 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 14 14 14 14 13 13 13 13 18 18 18 18 18 18 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 7 21 10 24 25 3 7 21 10 26 27 13 15 13 15 19 31 32 19 31 32 20 33 34 20 33 34 8 14 8 14 8 14 13 18 13 18 15 29 15 29 9 28 9 28 35 36 37 35 36 37 8 28 8 28 14 30 14 30 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 9 30 9 30 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 60.982 -178.2798 -56.7555 -58.5792 179.9137 62.7525 -60.46 179.522 56.5246 57.8274 -63.5839 179.5065 -179.6007 -0.012 -0.4248 179.1639 -81.7809 157.534 40.4641 99.0223 -21.6628 -138.7327 82.0061 -40.2553 -157.3004 -98.7986 138.94 21.8949 71.5432 -108.0055 -166.8224 13.6288 -46.4585 133.9928 -179.2643 0.6743 0.2921 -179.7692 179.3963 -1.1207 -0.1588 179.3242 0.3348 179.9024 -179.6051 -0.0375 64.8709 -175.1088 -54.251 -115.1906 4.8298 125.6876 178.5413 -1.0128 -1.063 179.383 -178.4221 1.1578 1.1811 -179.2389 55.7604 172.9478 -65.058 176.827 -65.9855 56.0087 -63.803 53.3844 175.3786 -55.2037 65.4933 -172.6076 -176.5092 -55.8122 66.0869 64.3023 -175.0008 -53.1016 -0.6017 179.8067 179.9224 0.3308 176.3734 -66.5992 59.1227 -62.9541 54.0733 179.7952 53.4993 170.5267 -63.7514 -175.7994 -58.6137 67.1386 -52.9015 64.2841 -169.9635 63.4692 -179.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299189 0.000000 9.159488 8.862513 0.000000 8.167608 9.147191 2.351176 0.000000 4.067186 4.067172 6.305452 6.318542 0.000000 8.238695 8.230314 1.440805 1.440919 5.742568 0.000000 6.938987 6.921517 2.357379 2.373225 4.241410 1.501217 0.000000 7.042855 5.832644 3.040546 3.700910 3.740069 2.529806 1.410426 0.000000 4.786428 4.779770 4.942723 4.939694 1.422201 4.321663 2.820626 2.442657 0.000000 10.407466 11.050292 2.436987 2.437740 8.232883 2.872658 4.180657 5.251535 6.859319 0.000000 10.434547 10.231667 1.442393 2.820705 7.736411 2.420578 3.688828 4.419855 6.364931 1.529616 0.000000 9.521082 10.493177 2.817786 1.442846 7.747922 2.418126 3.698467 4.924135 6.362341 1.529344 2.495348 0.000000 6.080673 4.640506 4.315095 4.791577 2.458687 3.810211 2.430763 1.398982 1.412214 6.499642 5.735754 6.123299 0.000000 5.848175 7.013599 3.346262 2.651023 3.727795 2.514901 1.401341 2.426638 2.426823 4.705652 4.586487 4.075601 2.792737 0.000000 4.652670 6.074939 4.537023 4.034166 2.460868 3.802507 2.433575 2.814244 1.413754 6.063248 5.864067 5.460432 2.436680 1.391539 0.000000 2.692318 4.798906 7.268822 6.899982 1.483825 6.601908 5.140657 4.944163 2.505473 8.933903 8.655594 8.329603 3.795804 4.274718 2.885553 0.000000 4.791026 2.692780 7.129910 7.379584 1.483697 6.606228 5.139337 4.281541 2.505875 9.243763 8.567813 8.789115 2.885102 4.928340 3.797479 2.499054 0.000000 8.422562 6.238916 3.105953 4.342100 4.958152 2.934820 2.522885 1.494375 3.806134 5.401544 4.252874 5.276091 2.501580 3.801124 4.308426 6.277089 5.175280 0.000000 1.786346 4.893045 7.764642 7.006341 2.522994 6.846573 5.472319 5.391799 3.173521 9.257779 9.098094 8.419627 4.373064 4.578265 3.331819 1.532940 3.250327 6.715611 0.000000 4.885721 1.786523 7.589546 7.618779 2.522295 6.848287 5.467131 4.581956 3.171577 9.646023 8.984269 9.009671 3.331117 5.370582 4.370304 3.251389 1.532988 5.334407 3.288487 0.000000 8.784229 8.291215 2.090076 2.083269 6.298537 1.108965 2.212130 2.851941 4.892456 3.270825 2.697979 2.688401 4.187297 3.351522 4.545225 7.220738 6.994172 2.832016 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 0.74381 1.22406 0.97377 1.01194 1.08111 0.92306 1.79827 1.78753 1.80283 0.22776 0.22844 0.22744 0.86580 0.73126 0.92298 0.85767 0.62723 0.97135 0.74381 1.22406 0.97376 1.01194 1.08104 0.92311 1.79607 1.78973 1.80283 0.22790 0.22830 0.22744 0.83820 0.75882 0.92297 0.81060 0.67464 0.97153 1.13236 0.85935 0.94549 0.89241 0.98925 1.31860 1.12727 0.19422 0.45841 0.31503 1.13232 0.85938 0.94042 0.90499 1.02840 1.08102 1.33210 0.24506 0.28208 0.45937 1.15921 0.83103 0.81340 0.75994 0.93182 0.91715 1.21123 0.06151 0.05297 0.43748 1.17450 0.81390 0.75762 0.59689 0.90246 0.77730 0.83190 0.04857 0.07660 0.13636 1.17424 0.81384 0.74830 0.41843 0.88166 0.92781 0.83097 -0.12697 -0.12905 0.18942 1.17437 0.81379 0.75663 0.39584 0.91872 0.91443 0.76125 -0.11132 -0.15408 0.19195 1.17439 0.81402 0.76746 0.30407 0.82858 0.96035 0.79062 -0.08492 -0.23087 0.16332 1.17424 0.81428 0.72768 0.59138 0.90996 0.88135 0.89431 0.18234 0.09032 0.12024 1.17438 0.81418 0.74770 0.59109 0.71268 0.91781 0.97095 0.05505 0.10794 0.22933 1.17438 0.81415 0.74739 0.58903 0.71196 0.96678 0.92036 0.05281 0.22568 0.11772 1.17425 0.81393 0.74257 0.54648 0.92140 0.91468 0.82845 0.17104 0.21866 0.28483 1.17436 0.81391 0.75090 0.57562 0.92725 0.94992 0.74653 0.07426 0.17589 0.22316 1.17425 0.81405 0.74259 0.53559 0.92232 0.91793 0.82243 0.06156 0.13275 0.27858 1.17435 0.81421 0.73267 0.63408 0.91986 0.82737 0.87949 0.19646 0.12550 0.08373 1.17435 0.81421 0.73261 0.63432 0.89665 0.85109 0.87914 0.18461 0.13902 0.08341 1.17414 0.81425 0.72197 0.73525 0.94181 0.88813 0.92637 0.25411 0.17818 0.23280 1.17436 0.81409 0.73089 0.78002 0.92241 0.78655 0.92586 0.25901 0.10798 0.13324 1.17436 0.81409 0.73102 0.78004 0.89561 0.81302 0.92594 0.22995 0.13727 0.13343 0.51903 0.28603 0.51059 0.28303 0.50824 0.26187 0.51568 0.25128 0.51762 0.29516 0.51752 0.29297 0.51581 0.25487 0.52172 0.23587 0.51086 0.21137 0.52136 0.24201 0.50883 0.24867 0.50846 0.24803 0.50869 0.24846 0.50891 0.24693 0.51213 0.26137 0.51488 0.25427 0.50470 0.22812 0.51351 0.22675 0.50757 0.18975 0.50791 0.18924 0.51332 0.22599 -3.5599 -0.6903 -0.6844 3.6902 -120.0883 -141.2190 -136.1210 0.3732 7.7426 1.8814 12.3878 -8.7429 -3.6449 0.3732 7.7426 1.8814 -411.2127 -8.8202 32.0508 -131.2980 9.8148 24.7366 -67.7322 -2.0716 26.9507 -2.7168 -9861.3738 -2844.0045 -520.9442 -57.7040 283.1852 -101.8250 58.8586 119.0317 58.1640 -2427.0320 -1762.0739 -552.3680 13.3321 106.8809 -7.6323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.090605 0.000000 9.336068 8.975759 0.000000 8.420917 9.467065 2.425851 0.000000 4.159639 4.159731 6.406960 6.437860 0.000000 8.460578 8.444833 1.481139 1.459324 5.797790 0.000000 7.138809 7.119243 2.427246 2.427968 4.288431 1.509595 0.000000 7.280476 5.941041 3.111104 3.754258 3.781232 2.545991 1.424253 0.000000 4.926631 4.927007 5.040368 5.058490 1.418606 4.379499 2.870023 2.486941 0.000000 10.690734 11.253885 2.475964 2.482132 8.427818 2.874639 4.264903 5.313107 7.036215 0.000000 10.664601 10.315383 1.480948 2.877265 7.867699 2.426885 3.749052 4.454918 6.485580 1.540379 0.000000 9.842348 10.764321 2.874138 1.478964 7.892912 2.415522 3.750303 4.943851 6.499659 1.541041 2.506154 0.000000 6.296393 4.725023 4.383028 4.862149 2.478929 3.834559 2.446904 1.412320 1.427446 6.596975 5.793040 6.177617 0.000000 5.964069 7.245733 3.433412 2.743766 3.762058 2.538657 1.411455 2.442698 2.458389 4.880677 4.712681 4.216747 2.797005 0.000000 4.732928 6.298761 4.626946 4.142992 2.480980 3.841243 2.461038 2.840245 1.426495 6.259719 5.999482 5.619221 2.439347 1.406573 0.000000 2.809754 5.082848 7.330110 7.053836 1.471960 6.674627 5.201875 4.999462 2.512676 9.135024 8.771282 8.531246 3.827308 4.320557 2.914250 0.000000 5.079435 2.809948 7.171152 7.514710 1.471699 6.670548 5.195156 4.325039 2.514739 9.376309 8.624456 8.922372 2.913549 4.972633 3.829491 2.527677 0.000000 8.707720 6.255287 3.201336 4.399492 5.009141 2.979564 2.568034 1.520134 3.864800 5.422107 4.260160 5.256185 2.532234 3.849721 4.360062 6.345006 5.216058 0.000000 1.893006 5.489147 7.993903 7.289917 2.495423 7.090678 5.683039 5.611118 3.271669 9.582065 9.365880 8.750927 4.548691 4.714833 3.406603 1.541872 3.439501 6.968448 0.000000 5.481521 1.893494 7.782561 7.946456 2.496075 7.089849 5.678522 4.714747 3.277083 9.925649 9.166985 9.314746 3.407356 5.588836 4.556403 3.438288 1.542004 5.413863 3.737992 0.000000 9.092802 8.504466 2.099912 2.097291 6.324121 1.119768 2.196808 2.809764 4.926951 3.187169 2.607742 2.615303 4.170173 3.369486 4.574216 7.309357 7.055336 2.782560 7.618489 7.260746 0.000000 11.745559 12.235807 3.439518 3.440099 9.514949 3.864666 5.310486 6.303058 8.116275 1.107734 2.190021 2.185621 7.625415 5.960801 7.349057 10.233671 10.439734 6.260306 10.648678 10.945491 3.970072 0.000000 10.447678 11.474514 2.751630 2.765225 8.370835 3.299327 4.463488 5.594739 7.032769 1.104358 2.172853 2.174624 6.759825 4.834650 6.152475 8.954485 9.395114 5.902532 9.476449 10.092292 3.903106 1.795054 0.000000 11.306021 10.756070 2.066983 3.858524 8.374577 3.349754 4.492584 5.052232 7.045636 2.209688 1.101358 3.486541 6.322217 5.432987 6.635888 9.292641 9.060347 4.751337 10.024496 9.709804 3.598062 2.602643 2.504999 0.000000 11.143930 10.304569 2.129072 3.295311 8.220182 2.695632 4.063071 4.578172 6.830274 2.191994 1.114443 2.794911 5.978779 5.198202 6.470340 9.224886 8.873514 4.087398 9.737994 9.247647 2.384976 2.513103 3.099591 1.804736 0.000000 10.326703 10.781848 3.304048 2.122325 8.251948 2.691815 4.071091 5.083647 6.850849 2.191977 2.798470 1.113660 6.376144 4.737165 6.108386 8.992098 9.183532 5.167552 9.125399 9.408110 2.401643 2.506042 3.100030 3.837246 2.625693 0.000000 9.917741 11.494406 3.850180 2.064445 8.411833 3.333132 4.491233 5.788030 7.064376 2.209523 3.485567 1.101184 6.924482 4.665014 6.023733 8.890361 9.546127 6.250659 9.000471 9.948914 3.607205 2.597327 2.504544 4.365169 3.835107 1.803433 0.000000 6.776082 3.865471 5.113130 5.833691 2.729689 4.691119 3.423062 2.146827 2.195359 7.427860 6.475615 7.080398 1.094475 3.891044 3.442457 4.196216 2.564628 2.682750 4.964796 2.891191 4.875350 8.418403 7.643341 6.925862 6.560587 7.192169 7.887190 0.000000 6.191132 8.280789 3.619095 2.330363 4.646294 2.723350 2.158132 3.427217 3.447952 4.506030 4.685871 3.740054 3.890147 1.093204 2.168959 4.956869 5.948066 4.722902 5.210358 6.571341 3.628378 5.554597 4.342720 5.442958 5.269519 4.412113 3.962690 4.984066 0.000000 3.887541 6.793897 5.476811 4.724799 2.746090 4.692061 3.434931 3.933388 2.201894 6.874185 6.794866 6.179403 3.446681 2.153593 1.093787 2.581573 4.212116 5.453407 2.906741 4.985319 5.477656 7.954594 6.650405 7.424617 7.339690 6.751519 6.415011 4.373297 2.470903 0.000000 2.997411 4.927923 8.203304 8.089590 2.108782 7.647658 6.162574 5.832484 3.386494 10.094203 9.665261 9.562675 4.565682 5.346622 3.949505 1.104072 2.580813 7.087842 2.170089 3.569539 8.282594 11.198312 9.880618 10.117514 10.131667 10.035216 9.941700 4.733589 5.997334 3.622279 0.000000 2.915679 6.067184 6.990250 6.665601 2.128853 6.423514 5.027996 5.072976 2.706046 8.658288 8.404281 8.122178 4.091325 3.977323 2.645402 1.105197 3.363344 6.500841 2.176116 4.433916 7.193203 9.759822 8.361018 8.884849 8.973163 8.702386 8.410452 4.650540 4.450039 2.060619 1.772843 0.000000 6.065616 2.910160 6.723432 7.416979 2.128747 6.415036 5.015332 3.973122 2.708120 9.055133 8.159265 8.759140 2.645618 5.037777 4.091617 3.364464 1.105366 4.650099 4.434710 2.176168 6.778531 10.097165 9.091706 8.496269 8.392977 9.010555 9.476382 2.047837 6.071549 4.662742 3.427904 3.993472 0.000000 4.925633 3.001790 8.081145 8.435144 2.109089 7.643749 6.156993 5.352647 3.387562 10.279673 9.550468 9.861374 3.948702 5.808948 4.566790 2.582286 1.104040 6.253348 3.575007 2.169625 8.092124 11.357913 10.221771 9.934446 9.859326 10.181350 10.446357 3.605996 6.720988 4.749734 2.154337 3.426459 1.772472 0.000000 9.142459 6.697641 3.517805 4.344986 5.668483 3.026853 2.931662 2.184730 4.503088 5.384699 4.315604 5.044294 3.243033 4.243643 4.881397 6.969992 5.899749 1.108164 7.388577 5.854914 2.433698 6.119043 6.037962 4.955882 3.894718 4.730638 6.036398 3.408426 5.010694 5.951286 7.775060 7.174068 5.448088 6.979156 0.000000 8.881026 5.503792 4.195363 5.479160 4.952199 4.067600 3.480260 2.178112 4.049209 6.479266 5.245696 6.358811 2.622834 4.619965 4.854949 6.382494 4.841761 1.103043 7.076143 4.953969 3.867981 7.299558 6.932708 5.618873 5.045048 6.250090 7.352180 2.304278 5.585887 5.933814 6.993110 6.675172 4.149967 5.844356 1.783355 0.000000 9.407458 7.135492 2.573055 4.318663 5.716023 2.863631 2.846802 2.170667 4.532247 4.843004 3.511404 4.980978 3.291785 4.184144 4.869898 7.002226 5.972394 1.104201 7.744882 6.346973 2.757389 5.630726 5.301249 3.826954 3.392091 4.963408 6.030838 3.500632 4.931020 5.940355 7.727814 7.021526 5.308161 6.950802 1.780165 1.792943 0.000000 2.431612 4.873254 8.649377 8.007750 2.845692 7.706844 6.284211 6.020812 3.784121 10.324600 10.024082 9.457601 4.869578 5.478345 4.200401 2.211355 3.351317 7.250770 1.100083 3.251761 8.114743 11.378936 10.301381 10.700420 10.303054 9.732455 9.757133 5.081871 6.064993 3.878964 2.506620 3.106027 4.434128 3.421873 7.610753 7.229535 8.119705 0.000000 2.435100 5.947784 7.396338 6.449196 2.785154 6.365875 5.046061 5.151930 3.073685 8.820100 8.700942 7.883203 4.299111 4.037789 2.898374 2.208327 3.920310 6.538816 1.099337 4.090063 6.857557 9.859650 8.764554 9.438343 9.039888 8.222999 8.086691 4.882663 4.443552 2.413756 3.103559 2.570320 4.813853 4.311640 6.844063 6.787685 7.321609 1.808544 0.000000 5.933037 2.434852 7.143606 7.257176 2.782431 6.364616 5.039685 4.034848 3.077582 9.232485 8.464434 8.568875 2.900039 5.125406 4.304570 3.913824 2.208574 4.628778 4.079680 1.099334 6.412222 10.214465 9.497265 9.068782 8.451059 8.567853 9.235689 2.404257 6.123651 4.897214 4.302646 4.809294 2.573902 3.103291 4.931730 4.217136 5.638440 3.686324 4.140643 0.000000 4.867365 2.432411 8.528295 8.427569 2.850990 7.717007 6.291753 5.490429 3.795406 10.550440 9.909605 9.823617 4.206181 6.014506 4.886040 3.353312 2.211631 6.306495 3.258759 1.099997 7.902959 11.576876 10.696255 10.512639 10.005514 9.923374 10.368172 3.866403 6.905180 5.112130 3.414768 4.437009 3.105643 2.503419 6.665803 5.935273 7.268619 2.511179 3.707835 1.808529 0.000000 0.3626563 0.1197187 0.0934325 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= 239 239 239 239 239 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 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= 14535 NPrTT= 71357 LenC2= 12064 LenP2D= 37257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1707.97033513479 -1708.05966857460 -0.089333439812 -1708.24639313284 -0.186724558232 -1708.24860808719 -0.002214954359 -1708.26583104872 -0.017222961530 -1708.26706739502 -0.001236346300 -1708.26713265557 -0.000065260547 -1708.26714242436 -0.000009768790 -1708.26719169666 -0.000049272295 -1708.26719202865 -0.000000331991 -1708.26719223665 -0.000000207998 -1708.26719267646 -0.000000439818 -1708.26719268608 -0.000000009612 -1708.26719268686 -0.000000000789 -1708.26719268696 -0.000000000098 -1708.26719268697 -0.000000000005 -1708.26719268700 -0.000000000029 -1708.26719269 17 1.702605321528e+03 -7.647199062785e+03 2.424371464587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40055494e+00 -2.71574949e-01 -2.69257560e-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 8 8 7 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 0.018562623 0.033871373 -0.003233542 0.022497602 -0.031399822 -0.003401562 0.013603526 -0.010387618 0.017395273 0.017298986 0.010092092 -0.005223145 0.011647401 0.000779794 -0.009737024 0.001842435 0.009404297 0.003511349 -0.000250323 -0.000875804 -0.005546857 -0.000026994 -0.002022126 -0.001516654 0.015047140 0.002079016 0.008393817 -0.008140419 0.006132534 0.006782130 -0.008270164 -0.003373368 0.009156693 -0.004223801 0.010336408 -0.002511149 -0.000692439 0.001624005 0.001538614 -0.007015819 0.009792270 -0.003218119 0.001952494 0.001639122 0.001978932 -0.007653435 -0.003135199 0.017068463 -0.007672255 0.002483618 0.017046319 -0.008843389 -0.011399130 0.003706193 -0.014591208 -0.025514661 -0.008114095 -0.017338610 0.023681109 -0.007964223 -0.000365548 -0.004918859 -0.004330039 -0.002208705 -0.001329227 -0.002096652 0.001427290 -0.002328760 -0.002643111 -0.006941927 -0.000287505 -0.004267267 -0.005726729 -0.002744199 -0.004804026 -0.005559623 -0.003005776 -0.003910113 -0.007474928 -0.002934701 -0.001939519 0.000658183 -0.004115508 0.000089496 0.001066086 -0.002705953 -0.000921135 0.001254069 0.004004319 0.000183886 -0.004659515 -0.000665254 -0.004908594 0.006153640 -0.003988324 -0.005057804 0.005546239 0.004513434 -0.005009432 -0.004800214 0.000013538 -0.004798850 -0.002206991 -0.002063325 -0.006063398 0.004822782 -0.001652534 0.000478428 -0.000183060 0.000474013 -0.001483401 -0.002536213 0.007964892 0.004098399 0.002833611 -0.000864245 0.003613527 0.002650545 0.001159097 0.003605707 -0.001482346 -0.008333033 0.004052485 0.033871373 0.008562850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1708.29027464463 -1708.29030997106 -0.000035326424 -1708.29019259274 0.000117378321 -1708.29019232590 0.000000266840 -1708.29019375095 -0.000001425055 -1708.29019388006 -0.000000129110 -1708.29019393783 -0.000000057765 -1708.29019393901 -0.000000001188 -1708.29019393930 -0.000000000282 -1708.29019393927 0.000000000031 -1708.29019393923 0.000000000033 -1708.29019394 11 1.701760310441e+03 -7.568333939635e+03 2.385436871934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692209 -100.691248 -18.770562 -18.765337 -14.037594 -9.995692 -9.963038 -9.962163 -9.954865 -9.954300 -9.952567 -9.952046 -9.949357 -9.915866 -9.907429 -9.900035 -9.898430 -9.898284 -9.897783 -9.887721 -9.170811 -9.169849 -6.996465 -6.995516 -6.983048 -6.982799 -6.982083 -6.981826 -0.969617 -0.906419 -0.883382 -0.780218 -0.779043 -0.767972 -0.728198 -0.703533 -0.696045 -0.682566 -0.646589 -0.623132 -0.615142 -0.604232 -0.579144 -0.569412 -0.541213 -0.523423 -0.511650 -0.485086 -0.462621 -0.457574 -0.439306 -0.432789 -0.429747 -0.425279 -0.415509 -0.413080 -0.399169 -0.392916 -0.387399 -0.378127 -0.375465 -0.368369 -0.364660 -0.361400 -0.354714 -0.350306 -0.345339 -0.338984 -0.330199 -0.321661 -0.319424 -0.314917 -0.296909 -0.280784 -0.268771 -0.266496 -0.258639 -0.258053 -0.256206 -0.250585 -0.222192 -0.216661 -0.211941 -0.175270 -0.043551 -0.032485 -0.025173 -0.024178 0.051844 0.054938 0.065997 0.069599 0.086150 0.086948 0.091222 0.092760 0.095621 0.110802 0.113163 0.113294 0.116302 0.117930 0.122836 0.128823 0.144335 0.147418 0.151327 0.154365 0.157776 0.161198 0.165183 0.174062 0.174512 0.175232 0.193913 0.195966 0.196155 0.205071 0.210492 0.214019 0.220143 0.232362 0.235635 0.243212 0.245058 0.248061 0.257771 0.264631 0.278366 0.281221 0.287306 0.291756 0.294889 0.296887 0.304605 0.310274 0.317525 0.319589 0.325926 0.335372 0.347290 0.357612 0.358694 0.363768 0.367177 0.374809 0.386017 0.392050 0.398545 0.401581 0.407000 0.412986 0.419695 0.421308 0.431946 0.438213 0.443262 0.462028 0.470544 0.475616 0.486775 0.496800 0.516630 0.525087 0.526804 0.567761 0.570321 0.577814 0.605641 0.621073 0.625419 0.643995 0.654215 0.674134 0.679120 0.701103 0.711799 0.727956 0.731796 0.744477 0.763841 0.812108 0.824632 0.826303 0.841322 0.853756 0.861040 0.879557 0.888150 0.895129 0.902988 0.903449 0.914093 0.931745 0.946304 0.960314 0.977977 0.979334 0.992153 1.008675 1.030314 1.044179 1.055410 1.071870 1.077311 1.084793 1.094196 1.097812 1.113511 1.118997 1.128077 1.142134 1.156103 1.158809 1.179474 1.203164 1.214008 1.224023 1.231145 1.252249 1.304252 1.318647 1.378890 1.384054 1.439795 1.447735 1.497129 1.557621 1.742963 1.795778 5.900850 5.901242 5.901957 5.905889 5.918767 5.923410 8.649433 8.679959 22.322896 22.471531 22.479661 22.493191 22.551539 22.552694 22.568059 22.603615 22.617311 22.622767 22.642833 22.650640 22.698057 22.761475 22.822310 31.545890 41.538557 41.561318 217.521794 217.557172 137.017152 137.017151 29.116869 29.117354 22.047301 15.959908 15.957596 15.957598 15.958075 15.958103 15.958974 15.956980 15.959025 15.954961 15.956959 15.952623 15.953000 15.954238 15.953972 15.955447 21.398425 21.398429 20.479979 20.479974 20.497415 20.497755 20.497417 20.497770 2.314909 2.679105 1.785387 1.722772 2.235392 2.260939 1.550186 1.724519 1.972700 1.729843 1.979228 1.594898 1.658491 1.712192 1.722213 1.597833 1.396464 1.405749 1.436332 1.100275 1.287413 1.244093 1.682563 1.259342 1.186308 1.147858 1.288068 1.318888 1.360341 1.262246 1.427292 1.361626 1.330687 1.017714 1.788092 1.340051 1.667293 1.299187 1.476845 1.300406 1.374372 1.262561 1.229635 1.429505 1.501335 1.966269 2.100193 2.107674 2.340430 2.299415 2.298672 1.605960 2.093487 1.404857 2.218102 1.611496 2.277852 1.582220 1.818496 2.412051 1.617961 1.750703 1.505963 1.125661 1.361432 1.453289 1.279043 1.252172 1.437736 1.413912 1.276772 1.557565 1.389649 1.297083 1.381357 1.443589 1.501794 1.444073 1.334266 1.468522 1.123983 1.418297 1.390399 1.484855 1.246955 1.508565 1.244001 1.321482 1.413685 1.406087 1.670934 1.349729 1.450820 1.395568 1.198232 1.650118 1.848194 1.591627 1.650837 1.318130 1.340879 1.416209 1.338405 1.417492 1.797798 1.629355 1.542784 1.565492 1.652541 1.795582 1.900421 1.501133 1.679472 1.973312 1.975315 2.065227 2.464408 1.935910 2.148228 1.720626 2.250594 1.704620 2.004759 2.313862 1.809046 2.128294 1.839238 2.351352 2.094668 2.219176 2.251776 1.790129 1.712878 2.406674 2.182194 1.747080 2.033850 1.839300 2.102864 2.265203 2.375950 3.011784 3.071888 2.687423 2.617769 2.554801 2.658504 3.178784 3.192155 3.175341 2.344406 2.420258 2.701230 2.686647 2.645555 2.699809 2.869101 2.948566 2.781743 2.814897 2.937802 2.943534 2.906604 2.907552 2.890095 2.934106 2.965089 3.047012 2.929223 2.955534 2.831985 2.736386 2.839990 2.958920 2.986823 2.887042 2.684057 2.633909 2.952186 2.892351 2.790575 2.687242 2.684502 2.809305 2.863549 2.807211 2.780587 2.871458 2.894346 2.898733 2.807962 2.846136 2.828158 2.886878 2.816826 2.975080 3.001365 2.859403 2.995904 4.124549 5.280621 5.199788 16.527689 16.526193 16.521941 16.527227 16.557530 16.564461 34.757264 34.774142 57.408341 57.409375 57.411919 57.406788 57.398059 57.408491 57.378261 57.405369 57.401706 57.387615 57.378013 57.394459 57.395467 57.399363 57.386908 80.070169 105.845049 105.844722 561.701895 561.740725 1.701760310441D+03 PT4178.800S Mon Mar 5 19:55:59 2018 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 O O N 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 -0.006307 -0.006763 -0.232386 -0.265143 -0.175754 -0.116093 0.271350 0.338423 0.512975 -0.386103 -0.321113 -0.320271 -0.616300 -0.411792 -0.402038 -0.387723 -0.389405 -0.867009 -0.634412 -0.634736 0.194938 0.206383 0.229885 0.233041 0.187211 0.189504 0.229318 0.242407 0.277773 0.236626 0.242500 0.243513 0.242851 0.244161 0.226492 0.230847 0.267181 0.259740 0.302687 0.302850 0.260693 0.00000 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 0.74383 1.22404 0.97398 1.01232 1.08139 0.92862 1.79945 1.78577 1.80216 0.22806 0.22908 0.22782 0.87616 0.70253 0.91064 0.91219 0.64663 0.97721 0.74383 1.22404 0.97398 1.01232 1.08128 0.92866 1.79821 1.78707 1.80211 0.22816 0.22898 0.22783 0.86028 0.71894 0.90998 0.88856 0.67222 0.97627 1.13247 0.85925 0.95201 0.91549 0.97730 1.31032 1.10211 0.22075 0.45929 0.31245 1.13240 0.85931 0.94569 0.91980 1.00716 1.08437 1.31639 0.24812 0.29575 0.45447 1.15910 0.83119 0.80483 0.73239 0.94526 0.92534 1.21736 0.07940 0.05744 0.43902 1.17455 0.81388 0.75340 0.62012 0.89900 0.78123 0.80498 0.04617 0.08758 0.11978 1.17427 0.81387 0.74714 0.43663 0.87815 0.92109 0.82558 -0.14448 -0.15513 0.20937 1.17441 0.81380 0.75492 0.43107 0.91336 0.90469 0.75215 -0.11660 -0.15258 0.19440 1.17441 0.81406 0.76622 0.31047 0.81870 0.95467 0.79336 -0.08456 -0.21394 0.18563 1.17426 0.81428 0.72783 0.59338 0.90071 0.88288 0.89128 0.17111 0.10188 0.12250 1.17443 0.81416 0.74570 0.60713 0.70875 0.90927 0.96116 0.05994 0.11401 0.22234 1.17443 0.81413 0.74583 0.60353 0.69967 0.96748 0.91021 0.05408 0.22743 0.11706 1.17428 0.81395 0.74203 0.56086 0.91592 0.90791 0.82206 0.15977 0.20632 0.29240 1.17438 0.81393 0.75110 0.58177 0.92380 0.94753 0.74090 0.08483 0.17613 0.22860 1.17429 0.81407 0.74216 0.55028 0.91708 0.91100 0.81626 0.06213 0.11635 0.28310 1.17432 0.81423 0.73500 0.62606 0.92577 0.82219 0.89058 0.18170 0.09941 0.09647 1.17432 0.81423 0.73492 0.62631 0.90937 0.83894 0.89036 0.17079 0.11175 0.09755 1.17418 0.81427 0.72171 0.74139 0.93479 0.87669 0.92495 0.25204 0.17848 0.22972 1.17450 0.81405 0.73782 0.77191 0.92823 0.72467 0.92199 0.26000 0.11595 0.14061 1.17450 0.81405 0.73802 0.77189 0.90924 0.74314 0.92204 0.24573 0.13048 0.14121 0.51480 0.30561 0.50902 0.28884 0.50996 0.25400 0.51678 0.24818 0.51287 0.30788 0.51305 0.30365 0.51682 0.25048 0.51878 0.24655 0.51247 0.21341 0.51797 0.24925 0.51347 0.24955 0.51178 0.23847 0.51186 0.23841 0.51353 0.24749 0.50850 0.26946 0.51272 0.26031 0.50510 0.23123 0.51208 0.22672 0.51080 0.19228 0.51108 0.19200 0.51204 0.22563 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 O O N 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 -0.061857 -0.062719 -0.241445 -0.263462 -0.191323 -0.100680 0.293517 0.330374 0.480982 -0.380111 -0.316877 -0.313832 -0.595511 -0.422981 -0.386712 -0.365721 -0.368538 -0.848215 -0.589726 -0.590313 0.179594 0.202142 0.236033 0.235032 0.179258 0.183295 0.232705 0.234674 0.274118 0.232780 0.236984 0.249750 0.249736 0.238975 0.222034 0.226975 0.263679 0.261204 0.296928 0.296928 0.262325 0.00000 -1.38653192e+00 -3.72470157e-01 -3.41774587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5242 -0.9467 -0.8687 3.7511 -118.0539 -147.2179 -135.5146 1.8064 6.7427 1.6685 15.5416 -13.6225 -1.9191 1.8064 6.7427 1.6685 -428.1557 -14.3354 16.4410 -157.5644 5.8221 5.8043 -60.5407 -2.4801 16.3852 -1.3823 -10062.4747 -3404.1772 -437.7782 -31.7775 153.5778 -89.9767 52.9149 48.2658 52.0127 -2695.1943 -1785.3475 -612.9957 6.3880 69.0708 -3.7745 0 -1708.2901939 4.111E-9 4.043E-5 11.5547714,-10.1279599,-1.4268116,1.3430384,5.0130526,1.2404771 C01 [X(C15H21Cl2N1O2)] -1.3865319 -0.3724702 -0.3417746 @ 0.000021686 0.000050032 0.000004078 0.000032488 -0.000039373 -0.000023252 -0.000028215 0.000035646 -0.000041497 -0.000077796 0.000010477 0.000011602 -0.000179893 -0.000005764 0.000016880 0.000099282 -0.000086416 0.000002927 -0.000073306 -0.000035416 0.000000748 0.000022687 0.000027528 0.000004363 0.000060268 -0.000018908 0.000008182 -0.000027432 -0.000080118 -0.000080675 -0.000031072 -0.000026222 0.000008646 -0.000005195 -0.000011862 -0.000014168 -0.000007527 -0.000088777 0.000011977 0.000035296 0.000001564 -0.000001019 -0.000063016 0.000069914 -0.000006702 0.000099862 0.000009651 -0.000044052 0.000094825 0.000005464 -0.000055086 0.000035005 0.000080478 -0.000066155 -0.000005928 -0.000099337 -0.000030136 -0.000030901 0.000107409 -0.000030333 0.000008056 0.000042527 0.000023665 0.000008689 0.000038119 0.000060140 0.000013593 0.000010197 0.000030795 0.000033335 -0.000013041 0.000010471 0.000015718 0.000019840 0.000014849 0.000009464 0.000020056 0.000037164 0.000027779 0.000014904 0.000014827 0.000003439 0.000039456 -0.000030819 -0.000006409 -0.000004377 0.000018257 -0.000016970 -0.000035947 -0.000005772 -0.000018278 -0.000006575 0.000024949 0.000004939 -0.000008813 0.000020893 0.000002880 0.000000078 -0.000004843 -0.000018786 -0.000000785 0.000036565 -0.000002327 0.000001801 0.000023296 -0.000023030 -0.000019309 -0.000000980 0.000011666 -0.000022481 0.000016330 0.000009248 0.000012340 0.000000573 -0.000016968 0.000015001 0.000027344 -0.000039516 -0.000000348 0.000018691 0.000022360 -0.000008613 -0.000012722 297.0719999999998 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264925 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-319.inp" -scrdir="/scratch/" chk=000264925-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 000264925 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 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000053 0.047731 0.011807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.223786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.8465450871 258 588 258 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 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 0 297.0719999999998 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.090604 0.000000 9.336068 8.975758 0.000000 8.420918 9.467066 2.425851 0.000000 4.159639 4.159731 6.406960 6.437861 0.000000 8.460578 8.444832 1.481139 1.459324 5.797790 0.000000 7.138809 7.119242 2.427246 2.427969 4.288431 1.509596 0.000000 7.280475 5.941040 3.111104 3.754258 3.781232 2.545991 1.424252 0.000000 4.926631 4.927006 5.040368 5.058491 1.418606 4.379499 2.870023 2.486941 0.000000 10.690735 11.253885 2.475964 2.482132 8.427819 2.874639 4.264903 5.313107 7.036215 0.000000 10.664602 10.315383 1.480949 2.877265 7.867700 2.426886 3.749053 4.454918 6.485581 1.540379 0.000000 9.842349 10.764321 2.874139 1.478964 7.892913 2.415522 3.750304 4.943851 6.499660 1.541041 2.506154 0.000000 6.296393 4.725022 4.383028 4.862150 2.478929 3.834560 2.446904 1.412320 1.427446 6.596975 5.793040 6.177618 0.000000 5.964070 7.245733 3.433412 2.743766 3.762059 2.538657 1.411455 2.442697 2.458389 4.880676 4.712681 4.216747 2.797005 0.000000 4.732928 6.298761 4.626946 4.142992 2.480980 3.841243 2.461038 2.840245 1.426495 6.259720 5.999482 5.619221 2.439347 1.406574 0.000000 2.809754 5.082848 7.330110 7.053836 1.471959 6.674627 5.201874 4.999461 2.512675 9.135024 8.771283 8.531246 3.827308 4.320557 2.914249 0.000000 5.079435 2.809948 7.171152 7.514711 1.471700 6.670548 5.195155 4.325038 2.514738 9.376310 8.624456 8.922373 2.913549 4.972633 3.829491 2.527677 0.000000 8.707720 6.255287 3.201336 4.399493 5.009142 2.979564 2.568034 1.520134 3.864801 5.422107 4.260160 5.256185 2.532235 3.849721 4.360062 6.345006 5.216059 0.000000 1.893006 5.489147 7.993902 7.289917 2.495423 7.090678 5.683039 5.611117 3.271669 9.582065 9.365881 8.750927 4.548691 4.714833 3.406603 1.541873 3.439502 6.968448 0.000000 5.481521 1.893494 7.782560 7.946456 2.496075 7.089848 5.678521 4.714746 3.277083 9.925649 9.166985 9.314746 3.407355 5.588836 4.556403 3.438288 1.542004 5.413863 3.737992 0.000000 9.092803 8.504466 2.099913 2.097292 6.324121 1.119768 2.196808 2.809764 4.926952 3.187170 2.607743 2.615303 4.170173 3.369486 4.574217 7.309356 7.055336 2.782559 7.618489 7.260746 0.000000 11.745559 12.235807 3.439518 3.440099 9.514950 3.864666 5.310486 6.303058 8.116275 1.107734 2.190021 2.185621 7.625415 5.960801 7.349057 10.233671 10.439734 6.260306 10.648678 10.945491 3.970072 0.000000 10.447678 11.474514 2.751630 2.765225 8.370836 3.299327 4.463488 5.594740 7.032769 1.104358 2.172853 2.174625 6.759825 4.834650 6.152476 8.954484 9.395114 5.902532 9.476449 10.092292 3.903107 1.795055 0.000000 11.306021 10.756070 2.066984 3.858524 8.374577 3.349753 4.492584 5.052232 7.045636 2.209689 1.101359 3.486541 6.322218 5.432987 6.635888 9.292641 9.060347 4.751337 10.024495 9.709804 3.598062 2.602643 2.504999 0.000000 11.143930 10.304569 2.129072 3.295312 8.220182 2.695632 4.063072 4.578173 6.830275 2.191995 1.114443 2.794911 5.978779 5.198202 6.470340 9.224886 8.873514 4.087398 9.737994 9.247646 2.384976 2.513103 3.099591 1.804737 0.000000 10.326702 10.781847 3.304048 2.122324 8.251948 2.691815 4.071091 5.083647 6.850850 2.191977 2.798469 1.113659 6.376144 4.737164 6.108386 8.992097 9.183532 5.167552 9.125399 9.408109 2.401643 2.506042 3.100030 3.837246 2.625693 0.000000 9.917741 11.494405 3.850180 2.064444 8.411833 3.333132 4.491233 5.788030 7.064376 2.209523 3.485567 1.101184 6.924482 4.665014 6.023733 8.890360 9.546127 6.250659 9.000470 9.948914 3.607205 2.597328 2.504544 4.365169 3.835108 1.803433 0.000000 6.776082 3.865470 5.113130 5.833692 2.729689 4.691120 3.423062 2.146827 2.195360 7.427861 6.475616 7.080399 1.094475 3.891045 3.442457 4.196216 2.564628 2.682751 4.964796 2.891190 4.875351 8.418403 7.643342 6.925862 6.560587 7.192169 7.887190 0.000000 6.191133 8.280789 3.619096 2.330364 4.646295 2.723350 2.158132 3.427217 3.447953 4.506029 4.685871 3.740054 3.890148 1.093205 2.168960 4.956869 5.948067 4.722903 5.210358 6.571341 3.628378 5.554597 4.342720 5.442958 5.269519 4.412112 3.962689 4.984067 0.000000 3.887541 6.793897 5.476812 4.724800 2.746089 4.692062 3.434931 3.933388 2.201894 6.874186 6.794867 6.179404 3.446681 2.153594 1.093788 2.581572 4.212116 5.453408 2.906740 4.985318 5.477657 7.954595 6.650405 7.424617 7.339691 6.751519 6.415011 4.373297 2.470903 0.000000 2.997411 4.927923 8.203304 8.089590 2.108782 7.647658 6.162574 5.832483 3.386494 10.094203 9.665262 9.562675 4.565682 5.346623 3.949505 1.104072 2.580813 7.087843 2.170089 3.569539 8.282594 11.198312 9.880618 10.117514 10.131667 10.035216 9.941700 4.733589 5.997334 3.622278 0.000000 2.915680 6.067183 6.990250 6.665601 2.128852 6.423513 5.027995 5.072975 2.706045 8.658288 8.404281 8.122178 4.091325 3.977323 2.645401 1.105196 3.363343 6.500841 2.176116 4.433915 7.193203 9.759822 8.361018 8.884849 8.973163 8.702385 8.410451 4.650540 4.450040 2.060619 1.772843 0.000000 6.065617 2.910159 6.723431 7.416979 2.128748 6.415036 5.015332 3.973121 2.708120 9.055133 8.159266 8.759141 2.645618 5.037777 4.091617 3.364465 1.105366 4.650100 4.434710 2.176168 6.778531 10.097165 9.091706 8.496269 8.392977 9.010555 9.476381 2.047837 6.071550 4.662742 3.427905 3.993472 0.000000 4.925633 3.001789 8.081144 8.435144 2.109089 7.643749 6.156993 5.352646 3.387561 10.279673 9.550468 9.861374 3.948702 5.808948 4.566790 2.582287 1.104040 6.253348 3.575008 2.169625 8.092124 11.357913 10.221771 9.934446 9.859326 10.181350 10.446357 3.605996 6.720989 4.749734 2.154338 3.426459 1.772472 0.000000 9.142459 6.697641 3.517804 4.344986 5.668484 3.026853 2.931662 2.184730 4.503088 5.384699 4.315604 5.044294 3.243033 4.243643 4.881397 6.969992 5.899749 1.108163 7.388577 5.854914 2.433697 6.119042 6.037962 4.955882 3.894718 4.730638 6.036398 3.408427 5.010694 5.951286 7.775060 7.174068 5.448088 6.979156 0.000000 8.881025 5.503791 4.195363 5.479161 4.952199 4.067599 3.480259 2.178112 4.049208 6.479267 5.245697 6.358811 2.622833 4.619964 4.854948 6.382494 4.841761 1.103043 7.076143 4.953968 3.867981 7.299558 6.932708 5.618874 5.045049 6.250090 7.352180 2.304278 5.585887 5.933814 6.993109 6.675171 4.149966 5.844355 1.783356 0.000000 9.407458 7.135492 2.573054 4.318663 5.716023 2.863631 2.846802 2.170668 4.532247 4.843004 3.511405 4.980979 3.291785 4.184144 4.869898 7.002225 5.972393 1.104200 7.744881 6.346972 2.757389 5.630727 5.301249 3.826955 3.392091 4.963409 6.030838 3.500632 4.931020 5.940355 7.727814 7.021525 5.308160 6.950801 1.780165 1.792943 0.000000 2.431612 4.873253 8.649377 8.007751 2.845691 7.706844 6.284211 6.020811 3.784120 10.324599 10.024082 9.457601 4.869577 5.478345 4.200400 2.211355 3.351317 7.250770 1.100083 3.251760 8.114743 11.378936 10.301381 10.700419 10.303054 9.732454 9.757133 5.081871 6.064993 3.878963 2.506619 3.106026 4.434128 3.421872 7.610753 7.229534 8.119705 0.000000 2.435099 5.947783 7.396338 6.449197 2.785154 6.365876 5.046061 5.151929 3.073685 8.820101 8.700943 7.883204 4.299110 4.037789 2.898374 2.208326 3.920310 6.538816 1.099336 4.090063 6.857557 9.859651 8.764555 9.438343 9.039888 8.222999 8.086691 4.882663 4.443552 2.413756 3.103558 2.570319 4.813853 4.311640 6.844063 6.787684 7.321609 1.808544 0.000000 5.933037 2.434852 7.143606 7.257176 2.782431 6.364616 5.039684 4.034847 3.077582 9.232485 8.464434 8.568875 2.900038 5.125406 4.304569 3.913823 2.208574 4.628778 4.079680 1.099334 6.412222 10.214465 9.497264 9.068782 8.451059 8.567853 9.235689 2.404256 6.123651 4.897214 4.302646 4.809293 2.573902 3.103291 4.931729 4.217135 5.638440 3.686324 4.140642 0.000000 4.867365 2.432410 8.528294 8.427569 2.850990 7.717007 6.291753 5.490429 3.795406 10.550439 9.909605 9.823617 4.206180 6.014506 4.886039 3.353313 2.211631 6.306495 3.258760 1.099997 7.902958 11.576876 10.696255 10.512639 10.005514 9.923373 10.368171 3.866402 6.905180 5.112130 3.414768 4.437009 3.105643 2.503419 6.665803 5.935272 7.268618 2.511179 3.707835 1.808529 0.000000 C15H21Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:18,10,15,14,19,20,16,17,11,12,13,8,9,7,6,1,2,5,3,4/E:(5,6)(7,8)(9,10)(16,17)(19,20)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:41ClClOONCC3C3C3CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s5;;s3s10;s4s10;s8s9;s7;s9s14;s5;s5;s8;s1s16;s2s17;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3626563 0.1197187 0.0934325 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= 14535 NPrTT= 71357 LenC2= 12064 LenP2D= 37257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1708.00343648106 -1708.08392153009 -0.080485049026 -1708.26743201582 -0.183510485729 -1708.27286507875 -0.005433062929 -1708.28905605460 -0.016190975854 -1708.29019944828 -0.001143393682 -1708.29026609950 -0.000066651220 -1708.29028107664 -0.000014977138 -1708.29019950371 0.000081572934 -1708.29020223347 -0.000002729762 -1708.29020133432 0.000000899149 -1708.29020266835 -0.000001334024 -1708.29020268070 -0.000000012353 -1708.29020268150 -0.000000000795 -1708.29020268158 -0.000000000085 -1708.29020268165 -0.000000000070 -1708.29020268167 -0.000000000016 -1708.29020268 17 1.701760279567e+03 -7.568333817911e+03 2.385436790576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 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= 402652512 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= 720000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.20D+02 1.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.16D+01 2.32D+00. 123 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.59D-01 4.26D-02. 123 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.11D-04 6.69D-04. 75 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.35D-08 9.97D-06. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.29D-12 9.43D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.23D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.341 2.464 215.980 9.522 1.402 122.199 417.990 5.396 387.460 29.065 4.691 202.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4730.900S Mon Mar 5 20:15:50 2018 -100.69221 -100.69125 -18.77056 -18.76534 -14.03760 -9.99569 -9.96304 -9.96216 -9.95487 -9.95430 -9.95256 -9.95205 -9.94936 -9.91586 -9.90743 -9.90003 -9.89843 -9.89829 -9.89778 -9.88772 -9.17081 -9.16985 -6.99647 -6.99551 -6.98305 -6.98280 -6.98208 -6.98182 -0.96962 -0.90642 -0.88339 -0.78022 -0.77904 -0.76797 -0.72820 -0.70353 -0.69604 -0.68257 -0.64659 -0.62313 -0.61514 -0.60423 -0.57914 -0.56941 -0.54121 -0.52342 -0.51165 -0.48509 -0.46262 -0.45758 -0.43931 -0.43279 -0.42975 -0.42528 -0.41551 -0.41308 -0.39917 -0.39292 -0.38740 -0.37813 -0.37547 -0.36837 -0.36466 -0.36140 -0.35471 -0.35031 -0.34534 -0.33898 -0.33020 -0.32166 -0.31942 -0.31492 -0.29691 -0.28078 -0.26877 -0.26650 -0.25864 -0.25805 -0.25621 -0.25059 -0.22219 -0.21666 -0.21194 -0.17527 -0.04355 -0.03248 -0.02518 -0.02418 0.05185 0.05494 0.06600 0.06960 0.08615 0.08695 0.09122 0.09276 0.09562 0.11080 0.11316 0.11329 0.11630 0.11793 0.12284 0.12882 0.14434 0.14742 0.15133 0.15437 0.15778 0.16120 0.16519 0.17406 0.17451 0.17523 0.19391 0.19596 0.19616 0.20507 0.21049 0.21402 0.22015 0.23236 0.23561 0.24321 0.24506 0.24807 0.25777 0.26463 0.27837 0.28122 0.28730 0.29176 0.29489 0.29689 0.30461 0.31028 0.31753 0.31958 0.32593 0.33537 0.34730 0.35763 0.35870 0.36377 0.36718 0.37482 0.38603 0.39205 0.39855 0.40159 0.40700 0.41300 0.41969 0.42134 0.43194 0.43822 0.44326 0.46203 0.47054 0.47564 0.48676 0.49680 0.51664 0.52509 0.52680 0.56776 0.57033 0.57783 0.60564 0.62108 0.62542 0.64399 0.65422 0.67413 0.67912 0.70110 0.71180 0.72796 0.73181 0.74446 0.76383 0.81209 0.82463 0.82629 0.84132 0.85376 0.86104 0.87956 0.88815 0.89513 0.90299 0.90344 0.91410 0.93174 0.94630 0.96031 0.97798 0.97933 0.99215 1.00867 1.03032 1.04417 1.05541 1.07187 1.07731 1.08479 1.09421 1.09782 1.11350 1.11898 1.12807 1.14213 1.15609 1.15880 1.17948 1.20316 1.21399 1.22402 1.23114 1.25225 1.30424 1.31866 1.37889 1.38404 1.43979 1.44773 1.49714 1.55761 1.74296 1.79580 5.90086 5.90124 5.90197 5.90590 5.91876 5.92340 8.64943 8.67996 22.32289 22.47153 22.47966 22.49319 22.55154 22.55269 22.56806 22.60361 22.61731 22.62277 22.64284 22.65064 22.69806 22.76147 22.82231 31.54588 41.53855 41.56132 217.52179 217.55717 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 O O N 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 -0.061852 -0.062722 -0.241456 -0.263495 -0.191347 -0.100674 0.293553 0.330384 0.480908 -0.380083 -0.316930 -0.313795 -0.595622 -0.422967 -0.386610 -0.365647 -0.368535 -0.848194 -0.589791 -0.590274 0.179619 0.202138 0.236024 0.235042 0.179279 0.183282 0.232698 0.234717 0.274110 0.232751 0.236965 0.249745 0.249746 0.238973 0.222021 0.226969 0.263666 0.261217 0.296943 0.296916 0.262328 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 Cl Cl O O N C C C C C C C C C C C C C C C -0.061852 -0.062722 -0.241456 -0.263495 -0.191347 0.078946 0.293553 0.330384 0.480908 0.058079 0.097392 0.102185 -0.360905 -0.148857 -0.153860 0.121063 0.120183 -0.135537 -0.031631 -0.031031 0.00000 -1.38547893e+00 -3.51557642e-01 -3.67223891e-01 2.82340911e+02 2.46436904e+00 2.15979556e+02 9.52230053e+00 1.40213705e+00 1.22199317e+02 -0.0021 0.0013 0.0015 2.7234 6.1238 7.4792 27.9463 32.7540 36.1581 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 27.4010 32.7454 35.7251 38.0412 55.7828 72.4896 91.4491 106.5031 121.0573 133.9706 166.7812 195.4403 201.1099 211.2796 226.6485 241.8638 257.6625 259.0805 267.0661 324.5746 349.1621 395.1213 417.6224 438.9516 449.7145 459.0036 496.3103 530.8944 549.9053 577.0289 594.9738 603.9262 671.2701 678.4111 709.8600 728.5306 777.6070 787.4768 808.5244 812.9310 850.3256 857.9424 861.5233 876.9372 887.7552 906.9267 922.9606 963.1197 963.8065 969.0000 996.4436 1008.5158 1031.7384 1043.4784 1046.8641 1047.8383 1053.8786 1056.7243 1116.7361 1121.7821 1128.3837 1171.2661 1190.7948 1210.9278 1213.5488 1222.9335 1245.0655 1249.2370 1255.0247 1258.5097 1282.4022 1298.6856 1304.3564 1317.0389 1343.4073 1348.0409 1350.6707 1352.2106 1359.6248 1363.7426 1383.8977 1390.2347 1398.2992 1430.9501 1437.1505 1453.0618 1456.3859 1460.7042 1465.5041 1472.2512 1480.2866 1484.7946 1496.2037 1515.4356 1575.8053 1628.6927 2861.5840 2927.0366 2938.9991 2971.2273 2998.7717 3008.2847 3010.9639 3054.3643 3060.0219 3063.1015 3068.2313 3070.9690 3074.0298 3086.5236 3090.4671 3092.6453 3144.2527 3146.6001 3148.8381 3150.9356 3176.5840 5.5194 6.9371 7.7322 10.7519 4.1208 4.5887 3.9604 2.4072 2.6181 1.1211 4.1567 6.5754 4.3945 3.3937 4.1819 3.2623 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