Gaussian 09 GINC-KIMIK2031 CBGUSER 000257455 EM64L-G09RevD.01 23-Feb-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 345.1147999999997 0 1 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10290.inp" -scrdir="/scratch/" chk=000257455.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 000257455 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 24 22 23 12 40 18 41 6 8 13 7 25 26 9 12 11 27 28 10 14 15 17 18 19 16 29 30 31 20 32 16 33 34 21 35 22 23 36 21 37 38 24 24 39 1.7174 1.7231 1.3813 0.9871 1.3689 0.9939 1.5027 1.4997 1.4938 1.5075 1.1156 1.1165 1.4346 1.3869 1.5073 1.117 1.1152 1.4233 1.434 1.4298 1.4321 1.4174 1.3959 1.4251 1.1032 1.1 1.1011 1.3711 1.0929 1.371 1.0907 1.0859 1.3709 1.0891 1.4039 1.4012 1.0974 1.426 1.0896 1.0882 1.3972 1.3937 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 6 6 8 5 5 5 7 7 25 6 6 9 5 5 5 11 11 27 7 7 10 9 9 15 8 8 18 3 3 7 5 5 5 29 29 30 9 9 20 10 10 16 12 12 15 10 10 21 4 4 11 11 11 23 14 14 21 17 17 20 1 1 18 2 2 19 22 22 23 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 40 41 8 13 13 7 25 26 25 26 26 9 12 12 11 27 28 27 28 28 10 14 14 15 17 17 18 19 19 7 16 16 29 30 31 30 31 31 20 32 32 16 33 33 15 34 34 21 35 35 11 22 22 23 36 36 21 37 37 20 38 38 18 24 24 19 24 24 23 39 39 111.7597 112.9462 111.6481 110.0287 110.55 111.3386 107.5969 112.6351 108.8686 109.9315 106.2511 122.3581 119.6529 117.9775 109.0765 109.3377 113.258 108.4108 110.6621 105.9515 119.439 122.2625 118.2985 119.977 119.5668 120.4561 120.3166 121.2737 118.402 116.6024 120.1714 123.2262 108.8165 114.923 109.1189 108.0179 107.131 108.5576 120.8795 118.5577 120.5549 120.7191 118.7335 120.5473 118.6562 119.7638 121.58 120.6344 118.539 120.8266 115.9221 123.4465 120.6314 119.9169 119.3391 120.7412 120.626 120.7371 118.6365 119.9941 121.1449 118.8608 119.4942 119.6566 120.8492 118.8583 118.8287 122.3129 117.8873 120.709 121.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 40 40 41 41 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 5 5 25 25 26 26 6 6 12 12 6 6 9 9 5 5 27 27 28 28 7 7 14 14 7 7 10 10 9 9 17 17 9 9 15 15 8 8 19 19 8 8 18 18 3 3 7 7 9 9 32 32 10 10 33 33 10 10 35 35 4 4 11 11 11 11 36 36 14 14 37 37 1 1 18 18 2 2 19 19 3 3 4 4 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 18 18 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 7 16 11 22 7 25 26 7 25 26 11 27 28 11 27 28 29 30 31 29 30 31 9 12 9 12 9 12 10 14 10 14 3 16 3 16 18 19 18 19 18 19 15 17 15 17 20 32 20 32 16 33 16 33 21 35 21 35 4 22 4 22 23 36 23 36 15 34 15 34 21 37 21 37 12 34 12 34 20 38 20 38 1 24 1 24 2 24 2 24 17 38 17 38 23 39 23 39 22 39 22 39 178.56 -1.3989 -179.8562 0.2125 -63.2883 177.4929 60.7278 173.5737 54.3549 -62.4103 158.3515 39.9582 -77.9365 -78.8073 162.7993 44.9046 -179.0269 59.7299 -62.445 57.1939 -64.0493 173.7758 -62.2253 119.0365 56.2326 -122.5055 172.2416 -6.4965 -177.9672 2.0897 0.7911 -179.152 -1.9726 177.9849 179.2343 -0.8081 134.3204 -46.7083 -106.707 72.2642 9.0838 -171.9449 -0.3593 179.756 179.586 -0.2986 -179.8712 1.152 0.1851 -178.7917 -0.1009 179.9758 179.7827 -0.1406 0.163 -179.9241 -179.7211 0.1918 -0.9819 178.9515 -179.9823 -0.0489 -179.0893 1.5038 -0.0989 -179.5058 -179.6854 0.2742 0.3585 -179.6819 0.0694 -179.7138 179.0258 -0.7573 0.114 -179.8448 -179.9641 0.077 0.094 179.9133 -179.8169 0.0024 -0.0463 -179.9558 -179.9745 0.1159 -179.8545 0.1885 -0.4561 179.5869 -0.2127 179.9639 179.5749 -0.2485 -179.9409 0.0702 -0.0315 179.9796 179.9222 -0.089 -0.1208 179.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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= 17391 NPrTT= 87289 LenC2= 14854 LenP2D= 46153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.05D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00399 0.00456 0.00602 0.00776 0.01426 0.01487 0.01649 0.01703 0.01767 0.01822 0.01932 0.01947 0.01954 0.01956 0.01989 0.02001 0.02057 0.02069 0.02081 0.02090 0.02092 0.02103 0.02107 0.02111 0.02126 0.02128 0.02152 0.02176 0.02231 0.02282 0.02452 0.04776 0.05099 0.06280 0.06389 0.06917 0.07286 0.09926 0.10091 0.13319 0.13394 0.13830 0.15490 0.15983 0.15997 0.16000 0.16000 0.16000 0.16001 0.16012 0.16022 0.16086 0.16148 0.16540 0.17250 0.18248 0.19152 0.22006 0.22215 0.22418 0.22711 0.23131 0.23747 0.23867 0.24403 0.24424 0.24686 0.24954 0.25000 0.25007 0.25066 0.25470 0.26643 0.27885 0.30410 0.31675 0.31914 0.31928 0.32041 0.32099 0.32294 0.32705 0.33363 0.33507 0.33633 0.33810 0.34008 0.34346 0.34708 0.34740 0.34788 0.34883 0.34957 0.35072 0.35480 0.37041 0.38536 0.39000 0.39787 0.40894 0.41120 0.41149 0.41801 0.42259 0.44464 0.45460 0.46062 0.46838 0.47546 0.48774 0.48921 0.49359 0.49912 0.50195 0.51277 0.53781 RFO step: Lambda=-4.76255747D-08. 1 2 0.00156182 0.00000096 0.00000049 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.47178 3.45015 2.66892 1.86848 2.64308 1.87926 2.82475 2.79879 2.79514 2.87320 2.09365 2.10194 2.72907 2.65382 2.88180 2.09177 2.10571 2.74203 2.71561 2.70714 2.70914 2.68551 2.67095 2.70572 2.08570 2.11322 2.08845 2.64022 2.06638 2.63038 2.07123 2.07520 2.63750 2.07262 2.67520 2.65578 2.06650 2.70371 2.07077 2.06995 2.65359 2.66108 2.06385 1.93045 1.91852 1.97359 1.94570 1.95851 1.98031 1.85696 1.94546 1.90522 1.90263 1.86929 2.12062 2.09811 2.06367 1.96018 1.88322 1.96292 1.89497 1.90556 1.85260 2.09534 2.12809 2.05976 2.07861 2.08928 2.11529 2.09704 2.10907 2.07657 2.05627 2.09609 2.13083 1.91470 1.97233 1.91622 1.88600 1.88574 1.88660 2.11186 2.07204 2.09886 2.10595 2.07986 2.09737 2.09196 2.08943 2.10179 2.10887 2.07223 2.10209 2.06258 2.14446 2.07614 2.09773 2.05418 2.13126 2.10731 2.09132 2.08452 2.08927 2.10225 2.09166 2.05188 2.08699 2.14431 2.08383 2.06692 2.13243 2.03914 2.11716 2.12688 -3.13925 0.00064 -3.11714 0.02670 -1.09759 3.09040 1.05831 2.95960 0.86441 -1.16768 2.73235 0.64447 -1.39289 -1.33158 2.86372 0.82637 -3.07705 1.10037 -1.00724 0.97203 -1.13374 3.04184 -1.16930 2.01558 0.89826 -2.20005 2.93473 -0.16358 -3.09408 0.04427 0.00506 -3.13977 -0.04636 3.09697 3.13712 -0.00274 2.68440 -0.49158 -1.51776 1.58944 0.49476 -2.68122 -0.00417 3.13283 3.14054 -0.00566 -3.12940 0.04317 0.00902 -3.10159 0.00084 -3.14116 -3.13609 0.00510 -0.00052 3.14152 3.13637 -0.00477 -0.02115 3.11828 -3.12899 0.01045 -3.11582 0.03203 -0.00822 3.13963 -3.14037 0.00210 -0.00055 -3.14127 -0.00621 -3.13871 3.10393 -0.02857 0.00152 -3.14095 -3.13967 0.00105 0.00356 3.14005 -3.13850 -0.00200 -0.01033 3.13200 3.13353 -0.00734 -3.13999 0.00254 -0.00494 3.13759 -0.00023 -3.13676 3.13231 -0.00422 -3.13923 0.00192 0.00162 -3.14041 -3.13982 0.00222 0.00085 -3.14031 0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00009 0.00015 -0.00017 -0.00011 -0.00016 -0.00029 0.00010 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00007 0.00012 -0.00006 -0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00009 -0.00003 -0.00002 0.00004 0.00008 0.00011 0.00003 0.00006 0.00003 -0.00002 0.00015 0.00011 0.00005 -0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00002 -0.00004 -0.00009 -0.00002 -0.00004 0.00002 0.00005 0.00012 -0.00005 -0.00001 -0.00008 0.00001 0.00021 0.00012 0.00013 -0.00005 0.00003 -0.00001 0.00002 -0.00004 -0.00013 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00009 -0.00002 0.00001 -0.00008 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 -0.00006 -0.00011 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00006 0.00003 0.00002 -0.00027 -0.00020 -0.00005 0.00005 0.00007 -0.00016 0.00000 0.00001 0.00003 0.00006 -0.00005 -0.00001 -0.00009 0.00002 0.00001 -0.00003 0.00010 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00006 -0.00009 0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00007 0.00000 0.00001 0.00005 -0.00006 -0.00009 0.00005 0.00003 -0.00008 0.00006 0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00006 0.00004 -0.00005 -0.00005 0.00010 -0.00009 -0.00013 0.00021 -0.00021 0.00016 0.00005 -0.00030 -0.00034 -0.00025 -0.00026 0.00069 0.00061 0.00062 0.00116 0.00108 0.00109 0.00095 0.00103 0.00102 0.00040 0.00048 0.00048 -0.00054 -0.00055 -0.00058 0.00004 0.00003 -0.00001 -0.00036 -0.00026 -0.00024 -0.00014 -0.00020 -0.00009 0.00025 0.00011 0.00015 0.00000 -0.00022 -0.00017 -0.00012 -0.00007 0.00026 0.00032 0.00021 0.00027 0.00023 0.00029 -0.00013 -0.00010 0.00000 0.00004 0.00006 0.00020 -0.00008 0.00006 0.00005 -0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00006 -0.00001 -0.00009 -0.00008 -0.00015 -0.00013 0.00003 -0.00002 0.00008 0.00004 0.00004 0.00005 -0.00001 0.00000 0.00007 0.00013 -0.00008 -0.00002 0.00002 0.00001 0.00008 0.00008 -0.00004 0.00002 0.00003 0.00008 0.00014 0.00011 0.00013 0.00009 0.00005 0.00001 0.00010 0.00006 -0.00001 -0.00006 -0.00007 -0.00012 -0.00004 -0.00007 0.00000 -0.00003 -0.00009 -0.00006 -0.00005 -0.00003 3.47183 3.45027 2.66887 1.86847 2.64301 1.87927 2.82496 2.79891 2.79527 2.87315 2.09368 2.10192 2.72910 2.65377 2.88167 2.09182 2.10569 2.74200 2.71560 2.70711 2.70913 2.68551 2.67104 2.70570 2.08571 2.11314 2.08845 2.64018 2.06638 2.63036 2.07123 2.07515 2.63746 2.07261 2.67514 2.65567 2.06649 2.70370 2.07075 2.06993 2.65359 2.66110 2.06379 1.93047 1.91854 1.97332 1.94550 1.95846 1.98036 1.85702 1.94529 1.90522 1.90264 1.86933 2.12068 2.09806 2.06366 1.96009 1.88325 1.96294 1.89493 1.90566 1.85259 2.09531 2.12811 2.05977 2.07863 2.08925 2.11530 2.09704 2.10913 2.07652 2.05618 2.09612 2.13089 1.91471 1.97236 1.91619 1.88599 1.88572 1.88663 2.11188 2.07201 2.09888 2.10598 2.07984 2.09736 2.09190 2.08950 2.10179 2.10887 2.07228 2.10203 2.06250 2.14451 2.07617 2.09765 2.05424 2.13128 2.10728 2.09132 2.08454 2.08929 2.10218 2.09170 2.05184 2.08694 2.14441 2.08375 2.06679 2.13264 2.03893 2.11733 2.12692 -3.13955 0.00030 -3.11739 0.02643 -1.09690 3.09101 1.05894 2.96076 0.86549 -1.16659 2.73330 0.64550 -1.39187 -1.33118 2.86421 0.82684 -3.07759 1.09982 -1.00782 0.97206 -1.13371 3.04183 -1.16966 2.01532 0.89802 -2.20019 2.93454 -0.16367 -3.09383 0.04438 0.00520 -3.13977 -0.04658 3.09679 3.13700 -0.00281 2.68466 -0.49127 -1.51755 1.58971 0.49500 -2.68093 -0.00430 3.13273 3.14054 -0.00562 -3.12934 0.04337 0.00894 -3.10153 0.00089 -3.14117 -3.13607 0.00505 -0.00050 3.14148 3.13643 -0.00477 -0.02124 3.11821 -3.12914 0.01031 -3.11579 0.03201 -0.00814 3.13967 -3.14033 0.00214 -0.00056 -3.14127 -0.00614 -3.13858 3.10385 -0.02858 0.00154 -3.14094 -3.13958 0.00112 0.00352 3.14007 -3.13847 -0.00192 -0.01018 3.13210 3.13366 -0.00725 -3.13994 0.00255 -0.00484 3.13765 -0.00024 -3.13681 3.13224 -0.00434 -3.13927 0.00186 0.00162 -3.14044 -3.13991 0.00215 0.00079 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.007630 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.611570e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 24 22 23 12 40 18 41 6 8 13 7 25 26 9 12 11 27 28 10 14 15 17 18 19 16 29 30 31 20 32 16 33 34 21 35 22 23 36 21 37 38 24 24 39 1.8372 1.8257 1.4123 0.9888 1.3987 0.9945 1.4948 1.4811 1.4791 1.5204 1.1079 1.1123 1.4442 1.4043 1.525 1.1069 1.1143 1.451 1.437 1.4326 1.4336 1.4211 1.4134 1.4318 1.1037 1.1183 1.1052 1.3971 1.0935 1.3919 1.096 1.0982 1.3957 1.0968 1.4157 1.4054 1.0935 1.4307 1.0958 1.0954 1.4042 1.4082 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 18 6 6 8 5 5 5 7 7 25 6 6 9 5 5 5 11 11 27 7 7 10 9 9 15 8 8 18 3 3 7 5 5 5 29 29 30 9 9 20 10 10 16 12 12 15 10 10 21 4 4 11 11 11 23 14 14 21 17 17 20 1 1 18 2 2 19 22 22 23 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 40 41 8 13 13 7 25 26 25 26 26 9 12 12 11 27 28 27 28 28 10 14 14 15 17 17 18 19 19 7 16 16 29 30 31 30 31 31 20 32 32 16 33 33 15 34 34 21 35 35 11 22 22 23 36 36 21 37 37 20 38 38 18 24 24 19 24 24 23 39 39 110.6064 109.9233 113.0783 111.4804 112.2146 113.4632 106.3957 111.4664 109.161 109.0125 107.1027 121.5025 120.213 118.2396 112.3101 107.9007 112.4672 108.5736 109.1807 106.1462 120.054 121.9305 118.0153 119.0957 119.7067 121.197 120.1514 120.8409 118.979 117.8157 120.0968 122.0873 109.7042 113.0063 109.7915 108.0599 108.0451 108.0944 121.0007 118.7193 120.256 120.662 119.1673 120.1707 119.8607 119.7156 120.4236 120.8292 118.7298 120.441 118.1773 122.8684 118.9541 120.1908 117.6961 122.1121 120.7401 119.8238 119.4341 119.7062 120.45 119.8432 117.5643 119.5757 122.86 119.3948 118.4258 122.1793 116.8343 121.3045 121.8611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 40 40 41 41 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 5 5 25 25 26 26 6 6 12 12 6 6 9 9 5 5 27 27 28 28 7 7 14 14 7 7 10 10 9 9 17 17 9 9 15 15 8 8 19 19 8 8 18 18 3 3 7 7 9 9 32 32 10 10 33 33 10 10 35 35 4 4 11 11 11 11 36 36 14 14 37 37 1 1 18 18 2 2 19 3 3 4 4 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 18 18 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 7 16 11 22 7 25 26 7 25 26 11 27 28 11 27 28 29 30 31 29 30 31 9 12 9 12 9 12 10 14 10 14 3 16 3 16 18 19 18 19 18 19 15 17 15 17 20 32 20 32 16 33 16 33 21 35 21 35 4 22 4 22 23 36 23 36 15 34 15 34 21 37 21 37 12 34 12 34 20 38 20 38 1 24 1 24 2 24 2 24 17 38 17 38 23 39 23 39 22 39 22 -179.8658 0.0368 -178.5989 1.5297 -62.8875 177.0669 60.6369 169.5725 49.527 -66.903 156.552 36.9251 -79.8066 -76.2938 164.0793 47.3475 -176.302 63.0466 -57.7104 55.693 -64.9583 174.2847 -66.9957 115.484 51.4666 -126.0537 168.1479 -9.3725 -177.2779 2.5367 0.2899 -179.8956 -2.6562 177.4433 179.7436 -0.157 153.8049 -28.1656 -86.9612 91.0683 28.3478 -153.6227 -0.2388 179.4977 179.9394 -0.324 -179.3013 2.4737 0.5168 -177.7082 0.0479 -179.9752 -179.6845 0.2924 -0.0299 179.9961 179.701 -0.2731 -1.212 178.6646 -179.278 0.5986 -178.5233 1.8352 -0.4711 179.8874 -179.9301 0.1201 -0.0317 -179.9816 -0.3556 -179.8347 177.8423 -1.6369 0.0871 -179.9634 -179.8896 0.0599 0.2038 179.9116 -179.8226 -0.1148 -0.5916 179.4501 179.5379 -0.4203 -179.9083 0.1455 -0.283 179.7707 -0.0133 -179.7229 179.4679 -0.2417 -179.8646 0.1103 0.0928 -179.9323 -179.8982 0.127 0.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.1147999999997 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379364 0.000000 8.613709 8.330026 0.000000 3.024561 5.859411 5.805734 0.000000 6.281857 5.367323 3.806478 4.004010 0.000000 7.637678 6.560802 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4.270930 5.620235 5.874338 3.845930 5.716206 6.530580 2.443484 6.771106 4.656906 5.233955 7.356872 7.466586 6.860617 2.808817 1.405376 5.651423 6.472550 2.395842 0.000000 2.809580 2.786391 7.895563 3.763834 5.148068 6.528085 6.808003 4.390980 6.815592 7.569842 2.866266 7.529043 5.456291 6.503463 8.227047 8.211875 7.979460 2.476513 2.462927 6.981860 7.718037 1.404220 1.408183 0.000000 8.627395 6.906584 3.657895 6.186410 2.096858 1.107912 2.155221 3.403179 2.822871 4.193273 4.567443 3.282531 2.577501 2.867785 4.858347 4.507397 5.197795 5.855011 4.747808 4.187660 5.202863 6.992811 6.109910 7.141332 0.000000 8.016599 7.531822 2.309711 5.216016 2.165301 1.112296 2.156571 2.776175 3.480311 4.655623 4.257605 2.601095 2.796192 4.077284 4.846910 4.027380 5.936738 5.277191 4.949884 5.469861 6.275767 6.603742 6.345492 7.095942 1.785914 0.000000 5.707122 5.752269 3.053883 3.191924 2.103945 2.545467 2.531119 1.106916 3.341296 4.211425 2.150856 2.850935 3.380158 3.981944 4.393900 3.824271 5.356275 3.031411 3.064686 5.155699 5.755314 4.289272 4.309828 4.843796 3.595888 2.826637 0.000000 5.278587 6.200322 3.716830 2.439805 2.167148 2.943535 3.699105 1.114292 4.725826 5.808921 2.164210 4.055680 2.665774 5.126238 6.012674 5.263810 6.967372 2.669592 3.422054 6.389439 7.220242 4.063736 4.582211 4.878012 3.867180 2.812223 1.775645 0.000000 6.039922 5.022251 5.737440 4.308603 2.122929 3.413578 4.627472 2.677233 5.149973 6.524256 2.782772 5.668815 1.103707 4.729547 7.284554 6.929282 7.334416 3.705118 2.957622 5.795497 7.034729 4.521959 3.946701 4.662488 3.589016 3.805387 3.731558 2.899062 0.000000 6.980810 6.694916 4.759518 4.601011 2.175143 2.786652 4.246697 2.806410 5.181909 6.568611 3.680817 5.046973 1.118270 5.119654 7.084352 6.448099 7.618639 4.509035 4.307283 6.399766 7.555025 5.641598 5.483134 6.093820 2.980407 2.665184 3.703521 2.556313 1.798320 0.000000 7.735042 6.004781 5.374658 5.713088 2.125129 2.689630 4.049311 3.409205 4.542031 5.992524 4.051417 5.217833 1.105161 4.039210 6.823253 6.508932 6.799470 5.210350 4.085064 5.160482 6.462725 6.141509 5.238671 6.192888 2.327212 3.150890 4.210412 3.721137 1.787523 1.799885 0.000000 8.252163 5.177224 5.058151 6.454318 2.577438 2.616847 2.739695 3.745064 2.184250 3.465019 4.236687 4.131694 3.314322 1.093483 4.664070 4.929104 3.929610 5.657227 3.730512 2.165012 3.450369 6.444461 4.874970 6.158545 2.315844 3.714822 3.882247 4.675005 3.799804 4.267870 3.014813 0.000000 10.233869 8.710461 4.622448 8.232207 6.274168 5.486147 3.966941 6.308207 3.477328 2.187237 7.049114 3.441737 7.691170 4.659978 1.096049 2.161552 2.722665 7.974037 7.140299 4.906306 4.113235 8.856012 8.122765 8.955425 5.931901 5.918746 5.346557 7.006033 8.336901 8.173962 7.900718 5.616456 0.000000 9.648279 9.337331 2.697747 7.168147 5.686398 4.730078 3.464813 5.493673 3.946849 3.453089 6.573945 2.194264 7.014592 5.383132 2.165989 1.098150 4.660170 7.320814 7.142198 6.190024 5.894064 8.457567 8.300263 8.929997 5.412466 4.688618 4.492797 5.824632 7.774203 7.166542 7.409572 6.009576 2.498879 0.000000 10.582296 7.737676 6.290887 9.026632 6.571066 6.048243 4.688716 6.890349 3.481296 2.183987 7.300795 4.898657 7.883566 3.933305 2.715687 4.102396 1.096785 8.390429 6.901947 3.444765 2.168427 9.019690 7.678807 8.729687 6.210069 6.833034 6.155654 7.834607 8.379745 8.637508 7.879754 5.026312 2.479685 4.809778 0.000000 5.721184 2.958387 5.770290 4.568770 2.506665 3.687929 3.964425 2.725127 3.750553 4.795598 2.151815 5.087439 3.164269 3.157011 5.769875 5.896010 5.249746 3.421034 1.093544 3.821657 4.849046 3.884609 2.191990 3.460570 4.037828 4.588000 3.159860 3.730331 2.884632 4.174350 3.546375 2.700890 6.660397 6.855853 6.217601 0.000000 9.548656 5.176567 7.088125 8.317191 4.952729 5.027422 4.678854 5.879197 3.457985 3.935196 5.958069 5.889494 5.642016 2.162322 5.367717 6.188235 3.431408 7.291736 5.000731 1.095805 2.188319 7.729240 5.666158 7.052490 4.681667 6.124328 5.860218 6.923655 5.874980 6.673460 5.240262 2.493247 5.984058 7.268933 4.344510 3.961457 0.000000 10.633159 6.574059 7.577261 9.440849 6.548088 6.345365 5.407963 7.166646 3.963896 3.456020 7.293359 6.188179 7.582853 3.444199 4.661592 5.890818 2.167344 8.507249 6.469093 2.192400 1.095369 8.922496 7.045487 8.294488 6.216582 7.355798 6.769774 8.233698 7.903042 8.535023 7.351812 4.347320 4.818240 6.819901 2.506509 5.600622 2.514340 0.000000 2.954211 2.933214 8.964935 4.650990 6.209572 7.595372 7.846424 5.483097 7.768339 8.454954 3.958399 8.569789 6.457755 7.387429 9.135969 9.191328 8.749627 3.465636 3.457184 7.732394 8.420836 2.181353 2.190753 1.092144 8.174793 8.182911 5.913321 5.948782 5.603016 7.101885 7.144569 7.064183 9.808178 9.900123 9.451534 4.372657 7.717017 8.896671 0.000000 8.914519 9.362360 0.988758 6.049497 4.785352 3.814551 3.245552 4.520285 4.431976 4.688426 5.869936 1.988787 5.840423 5.730819 3.882440 2.498038 6.103120 6.503275 6.770811 6.898801 7.064955 7.831185 8.044484 8.548863 4.617489 3.268360 3.756050 4.444589 6.667068 5.665665 6.357557 5.957706 4.598927 2.303016 6.569308 6.614439 7.864985 8.116973 9.598335 0.000000 2.447256 6.457203 6.448337 0.994464 5.207979 6.240363 6.657135 3.838574 7.400154 8.176954 3.253669 6.782711 5.511687 7.738535 8.253174 7.610153 9.138891 1.973107 4.413507 8.732746 9.395004 2.518833 4.654893 3.918426 7.173763 6.179744 4.146943 3.400065 5.102008 5.448744 6.600768 7.396126 9.031282 7.952806 9.841467 5.362933 9.177648 10.263281 4.632486 6.846982 0.000000 0.2746978 0.1233832 0.1014352 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= 274 275 275 275 276 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= 17391 NPrTT= 87289 LenC2= 14754 LenP2D= 45537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.18D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1857.71213461864 -1857.79547945059 -0.083344831951 -1858.04810497153 -0.252625520940 -1858.05682736403 -0.008722392498 -1858.10967042745 -0.052843063421 -1858.11210846895 -0.002438041504 -1858.11236206976 -0.000253600805 -1858.11241911598 -0.000057046216 -1858.11242405850 -0.000004942523 -1858.11265734749 -0.000233288989 -1858.11265802349 -0.000000676006 -1858.11265777708 0.000000246418 -1858.11265818770 -0.000000410622 -1858.11265819979 -0.000000012094 -1858.11265820056 -0.000000000769 -1858.11265820069 -0.000000000125 -1858.11265820065 0.000000000033 -1858.11265820 17 1.851934190853e+03 -8.915894496926e+03 2.934087137453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75296286e-01 1.25090983e+00 1.67244980e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050146915 0.014689130 0.007861540 -0.015072175 -0.045191559 0.008646597 0.007311593 0.022481725 -0.005490949 0.012310772 0.025876170 -0.003489664 0.001411176 0.014724128 -0.007072152 0.000087233 -0.003305191 -0.006436239 0.000055091 -0.005911585 -0.002828460 -0.007141937 0.001487762 0.000874502 0.007277588 0.000476309 -0.010139724 -0.009661990 -0.002429930 0.013412767 0.008621776 0.004184813 0.001825678 -0.005246515 -0.000255032 0.005241579 -0.001871187 -0.014519781 0.007559585 0.008866093 0.014390699 -0.011541643 -0.006930929 -0.012869788 0.006238116 0.005722134 0.005820739 -0.006301841 -0.003584931 0.014563466 0.007168014 -0.010727265 -0.007009091 0.000092743 -0.008634454 -0.004555998 -0.000499310 -0.006204401 -0.016009151 0.004601356 0.002409256 -0.016322605 -0.005846769 -0.036891408 -0.012888865 -0.005485569 0.004348550 0.026493833 -0.006173476 0.005353943 -0.001781999 0.001868053 0.003926403 -0.000525217 0.002658007 0.001065508 -0.003521791 0.001891119 0.000645540 -0.002782956 -0.006737421 -0.001621102 -0.003158685 -0.001398089 0.001031593 -0.000030261 0.000306298 0.000609159 0.010114772 -0.000814701 -0.002181147 -0.000342708 -0.002065758 0.000743059 0.000478304 0.000381859 -0.002234141 -0.000254334 0.002923526 -0.002029163 0.006593021 0.004034242 -0.003167325 -0.000074738 0.004103554 0.002794798 0.001224748 -0.000177173 0.001485583 -0.003012454 -0.002659040 -0.002302468 -0.003915562 0.002520464 0.000690645 -0.001045240 0.000391374 0.000042611 0.000660140 0.000445184 -0.001454484 -0.002545239 0.000111821 0.050146915 0.010086673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1858.13027416860 -1858.13032335394 -0.000049185338 -1858.13032140689 0.000001947041 -1858.13052081720 -0.000199410308 -1858.13052133223 -0.000000515025 -1858.13052119676 0.000000135465 -1858.13052148090 -0.000000284143 -1858.13052149465 -0.000000013742 -1858.13052149557 -0.000000000927 -1858.13052149564 -0.000000000063 -1858.13052149568 -0.000000000041 -1858.13052150 11 1.850877148826e+03 -8.831676232394e+03 2.892431421707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 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 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97478 1.01013 1.08708 0.93637 1.78704 1.80013 1.80015 0.22870 0.22744 0.22798 0.72123 0.89012 0.88527 0.67477 0.91711 0.92988 0.74383 1.22402 0.97463 1.01025 1.08783 0.92999 1.80212 1.78266 1.80276 0.22745 0.22891 0.22779 0.91426 0.66711 0.91822 0.95415 0.58653 0.98274 1.13230 0.85945 0.94659 0.90046 1.25810 0.98148 1.21573 0.48955 0.21810 0.44034 1.13230 0.85945 0.94797 0.89818 1.12865 1.04780 1.28087 0.31594 0.31407 0.48981 1.15941 0.83089 0.83001 0.75335 0.90609 1.17474 0.92335 0.08522 0.37793 0.09044 1.17428 0.81410 0.72449 0.70838 0.81234 0.93420 0.90238 0.06056 0.26936 0.14676 1.17430 0.81383 0.74637 0.40542 0.84283 0.90089 0.86343 0.13003 -0.10294 -0.00711 1.17427 0.81412 0.72645 0.69289 0.88224 0.89707 0.87687 0.11140 0.13539 0.13059 1.17436 0.81372 0.75132 0.50524 0.81926 0.91725 0.86381 0.07196 -0.04602 -0.07279 1.17433 0.81381 0.75264 0.44660 0.83058 0.91774 0.86647 0.00207 -0.06657 -0.16620 1.17438 0.81390 0.75605 0.40141 0.87095 0.91487 0.80315 -0.12340 -0.15026 0.17148 1.17445 0.81385 0.76892 0.38265 0.83105 0.81078 0.88715 0.13368 -0.00141 0.07998 1.17428 0.81431 0.73329 0.69551 0.91955 0.93712 0.82205 0.20263 0.22211 0.11247 1.17436 0.81395 0.75288 0.56445 0.83226 0.90674 0.87880 0.20222 0.01685 0.23300 1.17438 0.81397 0.75269 0.56603 0.82176 0.91322 0.87624 0.22392 0.12991 0.18554 1.17432 0.81409 0.74324 0.54797 0.83738 0.93352 0.86467 0.19390 0.18073 0.13104 1.17438 0.81399 0.75201 0.55943 0.82169 0.91425 0.87667 0.22335 0.09473 0.21483 1.17437 0.81387 0.76483 0.33765 0.92430 0.76874 0.85863 -0.00361 0.03207 0.15599 1.17434 0.81390 0.74994 0.55751 0.92577 0.90085 0.80027 0.16371 0.01619 0.18741 1.17441 0.81410 0.75387 0.53741 0.80909 0.93624 0.85910 0.14750 0.13508 0.09402 1.17440 0.81415 0.75305 0.53608 0.81707 0.93195 0.85944 0.17535 0.10359 0.08296 1.17443 0.81392 0.73586 0.70054 0.76024 0.92992 0.86250 0.01120 0.04654 0.22001 1.17446 0.81396 0.74219 0.67760 0.91876 0.75983 0.86519 0.01199 -0.05209 0.20513 1.17434 0.81406 0.74993 0.52834 0.90221 0.90679 0.82138 0.08905 0.08008 0.20259 0.51345 0.26809 0.51096 0.23303 0.50990 0.23227 0.50845 0.25416 0.51281 0.24390 0.50905 0.29238 0.51369 0.26434 0.51493 0.21376 0.51537 0.24531 0.51333 0.27029 0.51637 0.24422 0.50472 0.19372 0.51617 0.25559 0.51606 0.25565 0.50698 0.21362 0.48416 0.15722 0.47396 0.16460 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 C C C C H H H H H H H H H H H H H H H H H -0.066032 -0.065253 -0.442111 -0.415031 -0.131426 -0.546859 0.232950 -0.441285 0.201893 0.428539 0.367458 0.118890 -0.633336 -0.375504 -0.457658 -0.420858 -0.445330 0.173151 -0.289908 -0.260812 -0.248033 -0.255161 -0.117008 -0.268763 0.218459 0.256012 0.257837 0.237390 0.243287 0.198566 0.221973 0.271307 0.239316 0.216380 0.239410 0.301555 0.228243 0.228286 0.279402 0.358627 0.361437 0.00000 -5.31528420e-01 1.16670918e+00 1.97113961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3510 2.9655 0.5010 3.2970 -148.5127 -143.8956 -148.0650 0.8869 -7.0546 6.2951 -1.6883 2.9288 -1.2405 0.8869 -7.0546 6.2951 -136.2296 165.3135 -49.1077 -99.8257 54.1892 37.8965 -70.7633 35.9592 14.2963 -10.9190 -9120.6980 -3276.6713 -1478.6995 551.6779 -319.5680 432.9024 254.6001 -232.6107 158.1838 -1918.8765 -1701.4015 -843.4316 61.1136 -96.1612 153.2384 0 -1858.1305215 9.948E-9 2.255E-5 -1.2551727,2.1774869,-0.9223142,0.6593757,-5.2449294,4.6802519 C01 [X(C19H17Cl2N1O2)] -0.5315284 1.1667092 0.197114 @ 0.000009985 -0.000002451 0.000001352 -0.000002526 -0.000012415 -0.000002819 -0.000002964 -0.000027950 0.000015739 -0.000015781 -0.000068374 -0.000012810 0.000016751 -0.000054062 0.000012210 -0.000036634 0.000035595 0.000013433 0.000009691 0.000032279 -0.000005379 0.000033703 0.000008469 0.000011670 -0.000000913 -0.000011391 0.000020647 0.000006257 0.000015114 -0.000012735 -0.000026330 0.000046076 -0.000014088 0.000006147 -0.000004258 -0.000006789 0.000010113 0.000036509 -0.000032215 -0.000020385 -0.000018408 0.000009523 0.000017245 0.000006512 -0.000008167 -0.000006037 0.000020583 0.000019090 -0.000002169 -0.000011855 -0.000004973 0.000051602 0.000049674 0.000017748 0.000000802 -0.000076960 0.000003623 0.000007419 0.000013394 -0.000014142 -0.000000195 0.000020952 0.000011346 -0.000067231 -0.000009226 -0.000035487 -0.000032196 0.000092219 -0.000024662 0.000069103 -0.000044847 0.000034093 -0.000010441 0.000000249 -0.000004390 0.000006170 -0.000001957 -0.000001412 -0.000003063 0.000005499 0.000016052 -0.000005831 -0.000000806 0.000003712 0.000002329 -0.000003958 -0.000003517 -0.000004336 -0.000023498 0.000007783 0.000000304 -0.000004919 -0.000000301 -0.000002673 0.000002250 0.000003762 0.000001556 0.000000530 0.000000174 0.000005883 -0.000015266 -0.000004297 0.000004084 -0.000002914 -0.000002623 0.000000565 -0.000001721 -0.000000644 -0.000001902 0.000007916 0.000005952 -0.000003551 0.000009898 0.000001885 -0.000018219 -0.000000121 -0.000012480 0.000003797 -0.000004413 -0.000006256 -0.000000131 -0.000001947 0.000000386 345.1147999999997 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257455 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.1147999999997 0 1 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11026.inp" -scrdir="/scratch/" chk=000257455-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 000257455 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000047 0.094655 0.026580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.441736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.2371822149 290 668 290 94 94 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 0 345.1147999999997 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586465 0.000000 8.456152 8.593586 0.000000 3.058767 6.032815 5.575668 0.000000 6.535483 5.408093 3.834867 4.233059 0.000000 7.807502 6.644161 2.829846 5.247624 1.494794 0.000000 8.148627 6.799039 2.412025 5.684341 2.521101 1.520433 0.000000 5.337536 5.347147 3.718870 2.848958 1.481054 2.482651 3.042351 0.000000 8.541719 6.287576 3.728516 6.453700 3.211682 2.586899 1.444164 3.834415 0.000000 9.244565 6.988182 4.247731 7.286399 4.565177 3.911993 2.507985 4.932689 1.451018 0.000000 4.119928 4.121070 5.136358 2.419288 2.496777 3.800285 4.221967 1.524982 4.630283 5.617568 0.000000 8.495419 7.845439 1.412330 5.866795 3.570742 2.536302 1.404340 3.650872 2.444792 2.835403 4.910701 0.000000 6.762571 5.720425 4.882849 4.621807 1.479122 2.457938 3.820303 2.457194 4.497676 5.914270 3.132117 4.852897 0.000000 8.588766 5.474705 4.930642 6.803137 3.216677 3.000179 2.519112 4.138343 1.437040 2.475757 4.640937 3.776921 4.225950 0.000000 9.538200 8.032390 3.731839 7.403794 5.205294 4.390236 2.870893 5.310770 2.485811 1.432556 6.142502 2.443795 6.610069 3.784141 0.000000 9.192232 8.415716 2.464312 6.759418 4.814254 3.868792 2.481629 4.779995 2.848867 2.454283 5.841672 1.431803 6.176524 4.284998 1.391938 0.000000 9.913966 6.958165 5.681243 8.284374 5.562929 5.080874 3.814120 5.995982 2.494479 1.433614 6.432461 4.268926 6.835155 2.836553 2.497010 3.767908 0.000000 2.790404 4.634545 5.902659 1.398660 3.775554 5.017948 5.419207 2.553862 5.916437 6.781504 1.421112 5.879106 4.204151 6.026846 7.139568 6.738702 7.605480 0.000000 4.628087 2.797708 5.986097 3.708110 2.885239 4.217184 4.529950 2.556025 4.513624 5.474886 1.413406 5.467932 3.453560 4.141760 6.277745 6.279023 6.004110 2.442042 0.000000 9.299531 5.463124 6.173555 7.846017 4.510513 4.396867 3.794835 5.344963 2.466835 2.839439 5.592051 4.911259 5.434348 1.397144 4.271938 5.116637 2.444208 6.931413 4.824116 0.000000 9.945604 6.257768 6.497652 8.538881 5.548945 5.279696 4.312636 6.174924 2.868617 2.460504 6.429125 5.117823 6.644043 2.458159 3.772614 4.914731 1.395704 7.678766 5.730866 1.430744 0.000000 1.837187 4.080018 7.247005 2.471736 4.906770 6.236171 6.576106 3.845777 6.861355 7.643247 2.443664 7.106437 5.228169 6.799236 8.096091 7.855416 8.276494 1.415652 2.791252 7.500905 8.219022 0.000000 4.102466 1.825739 7.308054 4.207179 4.270930 5.620235 5.874337 3.845929 5.716206 6.530580 2.443483 6.771106 4.656905 5.233955 7.356872 7.466586 6.860616 2.808817 1.405376 5.651423 6.472550 2.395842 0.000000 2.809580 2.786391 7.895562 3.763834 5.148068 6.528085 6.808003 4.390980 6.815592 7.569842 2.866266 7.529043 5.456292 6.503463 8.227047 8.211874 7.979459 2.476512 2.462927 6.981860 7.718037 1.404220 1.408183 0.000000 8.627394 6.906584 3.657894 6.186409 2.096857 1.107912 2.155222 3.403179 2.822871 4.193273 4.567443 3.282531 2.577501 2.867786 4.858348 4.507397 5.197795 5.855011 4.747808 4.187660 5.202863 6.992811 6.109910 7.141332 0.000000 8.016598 7.531821 2.309711 5.216016 2.165300 1.112296 2.156571 2.776175 3.480310 4.655623 4.257604 2.601095 2.796192 4.077284 4.846910 4.027379 5.936738 5.277191 4.949884 5.469861 6.275767 6.603741 6.345491 7.095941 1.785914 0.000000 5.707122 5.752268 3.053883 3.191924 2.103945 2.545467 2.531118 1.106916 3.341296 4.211424 2.150856 2.850935 3.380157 3.981944 4.393900 3.824270 5.356274 3.031412 3.064686 5.155699 5.755313 4.289272 4.309827 4.843795 3.595888 2.826636 0.000000 5.278587 6.200321 3.716830 2.439804 2.167148 2.943535 3.699106 1.114293 4.725826 5.808921 2.164210 4.055680 2.665774 5.126239 6.012675 5.263810 6.967372 2.669592 3.422054 6.389440 7.220242 4.063735 4.582210 4.878011 3.867180 2.812223 1.775645 0.000000 6.039922 5.022251 5.737439 4.308603 2.122930 3.413578 4.627472 2.677232 5.149973 6.524256 2.782772 5.668815 1.103707 4.729547 7.284554 6.929281 7.334416 3.705119 2.957622 5.795497 7.034729 4.521959 3.946701 4.662488 3.589016 3.805386 3.731558 2.899062 0.000000 6.980810 6.694915 4.759517 4.601010 2.175143 2.786652 4.246697 2.806410 5.181908 6.568610 3.680817 5.046973 1.118269 5.119653 7.084352 6.448098 7.618638 4.509036 4.307283 6.399766 7.555024 5.641598 5.483133 6.093820 2.980406 2.665184 3.703520 2.556312 1.798319 0.000000 7.735041 6.004780 5.374658 5.713087 2.125129 2.689630 4.049312 3.409204 4.542031 5.992524 4.051416 5.217833 1.105160 4.039210 6.823253 6.508931 6.799470 5.210350 4.085064 5.160482 6.462725 6.141508 5.238671 6.192888 2.327212 3.150890 4.210412 3.721136 1.787522 1.799884 0.000000 8.252163 5.177224 5.058151 6.454317 2.577438 2.616847 2.739695 3.745064 2.184249 3.465019 4.236687 4.131695 3.314322 1.093483 4.664070 4.929104 3.929610 5.657227 3.730512 2.165012 3.450369 6.444462 4.874970 6.158545 2.315844 3.714821 3.882246 4.675005 3.799804 4.267869 3.014813 0.000000 10.233868 8.710461 4.622448 8.232206 6.274168 5.486147 3.966941 6.308207 3.477329 2.187237 7.049114 3.441737 7.691170 4.659978 1.096049 2.161553 2.722665 7.974036 7.140298 4.906307 4.113235 8.856012 8.122765 8.955425 5.931901 5.918746 5.346557 7.006033 8.336901 8.173962 7.900719 5.616456 0.000000 9.648279 9.337331 2.697747 7.168146 5.686397 4.730078 3.464813 5.493673 3.946849 3.453089 6.573945 2.194264 7.014591 5.383132 2.165990 1.098150 4.660169 7.320814 7.142198 6.190025 5.894063 8.457567 8.300262 8.929996 5.412467 4.688618 4.492797 5.824633 7.774202 7.166542 7.409573 6.009576 2.498878 0.000000 10.582296 7.737676 6.290887 9.026631 6.571066 6.048243 4.688716 6.890349 3.481296 2.183987 7.300795 4.898657 7.883566 3.933306 2.715687 4.102396 1.096785 8.390429 6.901946 3.444765 2.168427 9.019690 7.678807 8.729687 6.210069 6.833033 6.155654 7.834607 8.379745 8.637507 7.879754 5.026312 2.479686 4.809778 0.000000 5.721184 2.958387 5.770290 4.568770 2.506665 3.687929 3.964425 2.725127 3.750553 4.795598 2.151815 5.087439 3.164268 3.157011 5.769875 5.896009 5.249745 3.421034 1.093544 3.821657 4.849046 3.884609 2.191990 3.460571 4.037827 4.588000 3.159860 3.730331 2.884632 4.174350 3.546374 2.700890 6.660397 6.855853 6.217601 0.000000 9.548656 5.176567 7.088125 8.317191 4.952729 5.027423 4.678854 5.879197 3.457985 3.935196 5.958069 5.889494 5.642016 2.162321 5.367717 6.188235 3.431408 7.291736 5.000731 1.095805 2.188318 7.729240 5.666158 7.052491 4.681667 6.124328 5.860217 6.923656 5.874980 6.673460 5.240263 2.493248 5.984058 7.268932 4.344509 3.961457 0.000000 10.633159 6.574059 7.577262 9.440849 6.548088 6.345365 5.407963 7.166646 3.963896 3.456020 7.293359 6.188179 7.582853 3.444199 4.661592 5.890819 2.167344 8.507249 6.469093 2.192400 1.095369 8.922496 7.045487 8.294488 6.216583 7.355798 6.769774 8.233698 7.903043 8.535022 7.351813 4.347320 4.818240 6.819901 2.506510 5.600622 2.514340 0.000000 2.954211 2.933214 8.964934 4.650989 6.209572 7.595371 7.846423 5.483096 7.768339 8.454953 3.958398 8.569789 6.457754 7.387429 9.135968 9.191327 8.749627 3.465635 3.457184 7.732394 8.420836 2.181352 2.190752 1.092143 8.174793 8.182910 5.913320 5.948781 5.603015 7.101885 7.144568 7.064182 9.808177 9.900122 9.451534 4.372657 7.717017 8.896670 0.000000 8.914520 9.362360 0.988759 6.049497 4.785352 3.814550 3.245552 4.520286 4.431976 4.688426 5.869937 1.988787 5.840422 5.730819 3.882441 2.498037 6.103120 6.503275 6.770811 6.898802 7.064955 7.831185 8.044485 8.548863 4.617489 3.268361 3.756050 4.444590 6.667068 5.665665 6.357557 5.957707 4.598926 2.303016 6.569308 6.614440 7.864985 8.116973 9.598335 0.000000 2.447255 6.457202 6.448337 0.994465 5.207980 6.240364 6.657135 3.838575 7.400155 8.176954 3.253670 6.782711 5.511687 7.738536 8.253175 7.610153 9.138891 1.973107 4.413507 8.732746 9.395004 2.518832 4.654893 3.918425 7.173763 6.179744 4.146943 3.400065 5.102008 5.448745 6.600768 7.396126 9.031282 7.952806 9.841467 5.362934 9.177648 10.263282 4.632485 6.846983 0.000000 C19H17Cl2NO2 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 0 345.1147999999997 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2746978 0.1233832 0.1014352 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= 17391 NPrTT= 87289 LenC2= 14754 LenP2D= 45537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.18D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1857.76042009438 -1857.36684005707 0.393580037305 -1857.73197776610 -0.365137709030 -1857.91208784100 -0.180110074895 -1858.10336098852 -0.191273147526 -1858.12280417507 -0.019443186552 -1858.12965184104 -0.006847665968 -1858.13030563271 -0.000653791671 -1858.13048547900 -0.000179846291 -1858.13048952464 -0.000004045638 -1858.13053457774 -0.000045053095 -1858.13053444254 0.000000135197 -1858.13053489911 -0.000000456575 -1858.13053525743 -0.000000358315 -1858.13053528005 -0.000000022621 -1858.13053528125 -0.000000001200 -1858.13053528128 -0.000000000035 -1858.13053528132 -0.000000000036 -1858.13053528 18 1.850876728119e+03 -8.831675274353e+03 2.892430828737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563304. 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= 42195 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= 1.84D-14 1.00D-09 XBig12= 8.19D+02 1.52D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.49D+02 1.92D+00. 123 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.19D+00 1.68D-01. 123 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.22D-03 3.20D-03. 97 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.60D-07 4.54D-05. 15 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.36D-11 5.02D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.28D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.083 -12.460 303.086 12.953 11.406 178.927 381.379 -23.327 676.211 35.864 42.294 343.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5318.800S 2018-02-23T04:20:01.000+01:00 -100.72586 -100.70056 -18.80510 -18.79970 -13.99413 -9.98595 -9.97866 -9.97287 -9.96809 -9.93236 -9.92940 -9.92319 -9.92200 -9.91853 -9.91802 -9.91590 -9.91574 -9.91555 -9.91424 -9.91037 -9.90566 -9.90447 -9.90379 -9.89934 -9.20466 -9.17954 -7.03013 -7.01712 -7.01628 -7.00538 -6.99149 -6.99126 -0.98661 -0.97672 -0.84277 -0.82393 -0.79558 -0.79366 -0.75849 -0.74654 -0.71575 -0.70122 -0.67163 -0.66799 -0.66360 -0.63953 -0.62722 -0.57860 -0.57094 -0.56398 -0.55493 -0.53231 -0.51149 -0.50703 -0.50153 -0.46417 -0.46155 -0.45287 -0.43341 -0.42797 -0.42232 -0.41464 -0.40452 -0.40266 -0.39205 -0.38604 -0.38223 -0.37645 -0.37119 -0.36517 -0.35879 -0.35268 -0.34810 -0.34109 -0.33194 -0.33028 -0.32839 -0.32811 -0.32595 -0.31326 -0.31068 -0.30839 -0.30227 -0.29533 -0.28701 -0.27413 -0.26684 -0.26523 -0.24792 -0.23097 -0.21383 -0.20266 -0.18762 -0.16653 -0.07260 -0.05370 -0.04748 -0.04015 -0.03763 -0.01051 -0.00052 0.02480 0.04326 0.04704 0.07986 0.08308 0.08896 0.10457 0.10798 0.11512 0.12304 0.12475 0.12966 0.13233 0.13600 0.14280 0.14469 0.14959 0.15157 0.15968 0.16754 0.17088 0.18223 0.18596 0.18849 0.19525 0.20148 0.20625 0.21719 0.21973 0.22982 0.23546 0.23960 0.24358 0.24425 0.25398 0.26368 0.26760 0.27321 0.27472 0.28364 0.29217 0.29516 0.30680 0.31131 0.32074 0.32961 0.33482 0.34027 0.34249 0.34571 0.34948 0.35450 0.35820 0.36433 0.37041 0.37132 0.37248 0.37756 0.38270 0.38622 0.39203 0.39535 0.39776 0.40226 0.40572 0.40802 0.41754 0.41774 0.42417 0.43368 0.43664 0.44255 0.45080 0.45973 0.46758 0.47789 0.47991 0.49137 0.49508 0.50318 0.51789 0.52694 0.53371 0.54455 0.55101 0.56852 0.57719 0.57984 0.58907 0.59531 0.61190 0.61804 0.62781 0.64241 0.64809 0.65285 0.66900 0.68378 0.69099 0.69374 0.70017 0.70494 0.72106 0.72509 0.73229 0.74553 0.75471 0.77146 0.77359 0.80404 0.81894 0.83199 0.83509 0.85117 0.85783 0.88122 0.88554 0.89147 0.91715 0.93059 0.94440 0.94713 0.96158 0.97842 0.98713 0.99485 1.00244 1.01515 1.01697 1.03715 1.04912 1.07030 1.08409 1.08963 1.11567 1.12602 1.14777 1.15069 1.15715 1.17090 1.17846 1.19325 1.21537 1.23571 1.25016 1.26997 1.29416 1.31315 1.34091 1.38917 1.40373 1.43647 1.47151 1.50405 1.57549 1.71814 1.74314 5.85474 5.87973 5.89107 5.89844 5.91371 5.91758 8.77778 8.85481 22.27700 22.30128 22.47406 22.51298 22.55601 22.57046 22.57271 22.57900 22.60872 22.64170 22.65524 22.67737 22.68141 22.68783 22.70727 22.73674 22.77353 22.78680 22.80710 31.53810 41.50940 41.52096 217.67351 217.76608 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 C C C C H H H H H H H H H H H H H H H H H -0.066082 -0.065227 -0.442082 -0.414993 -0.131411 -0.546915 0.232483 -0.441226 0.202173 0.428766 0.367259 0.118921 -0.633367 -0.375770 -0.457747 -0.420687 -0.445406 0.173186 -0.289905 -0.260820 -0.247991 -0.255070 -0.117075 -0.268812 0.218466 0.256029 0.257863 0.237399 0.243300 0.198557 0.221969 0.271408 0.239350 0.216352 0.239434 0.301660 0.228250 0.228261 0.279427 0.358626 0.361449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O N C C C C C C C C C C C C C C C C C C C -0.066082 -0.065227 -0.083457 -0.053544 -0.131411 -0.072421 0.232483 0.054036 0.202173 0.428766 0.367259 0.118921 0.030459 -0.104363 -0.218398 -0.204335 -0.205972 0.173186 0.011756 -0.032570 -0.019729 -0.255070 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