Gaussian 09 GINC-KIMIK2028 CBGUSER 000233985 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0572999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,18,19,16,17,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:12.3,13.3,18.1,19.1/rA:43ClClO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s3s5s12;s4s6s13;s5;s6;s1s16;s2s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2770.inp" -scrdir="/scratch/" chk=000233985.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 000233985 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 18 19 14 15 14 16 34 15 17 35 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 18 36 37 19 38 39 40 41 42 43 1.7947 1.7947 1.219 1.219 1.4045 1.4773 1.0154 1.4045 1.4773 1.0154 1.5347 1.5347 1.1079 1.1079 1.5326 1.1072 1.1071 1.5326 1.1072 1.1071 1.5343 1.1096 1.1094 1.5343 1.1096 1.1094 1.5149 1.1099 1.1091 1.5149 1.1091 1.1099 1.5271 1.1147 1.1221 1.5271 1.1221 1.1147 1.1058 1.1074 1.1074 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 14 16 15 15 17 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 3 3 5 4 4 6 5 5 5 18 18 36 6 6 6 19 19 38 1 1 1 16 16 40 2 2 2 17 17 42 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 16 34 34 17 35 35 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 5 12 12 6 13 13 18 36 37 36 37 37 19 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 120.3096 122.1263 115.8857 120.3087 122.1246 115.8851 111.4189 109.9146 109.921 109.9142 109.9206 105.5889 111.0832 109.8104 109.8168 110.04 110.0529 105.908 111.0832 109.8102 109.8168 110.0402 110.0526 105.9083 111.4601 110.5546 110.5555 109.5516 109.6009 104.913 111.4603 110.5533 110.5561 109.5539 109.5989 104.9132 110.6261 109.9178 109.9686 110.038 110.2009 105.9881 110.6263 109.9693 109.9171 110.1809 110.0581 105.9879 120.1535 125.2996 114.5107 120.1534 125.3 114.5109 111.7458 108.6956 109.1097 110.7256 109.3425 107.0976 111.7471 109.1094 108.6949 109.3422 110.7256 107.0976 109.056 107.685 107.5393 111.7719 112.1867 108.417 109.056 107.5395 107.6851 112.1867 111.7718 108.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 16 16 34 34 14 14 14 34 34 34 17 17 35 35 15 15 15 35 35 35 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 11 11 32 32 33 33 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 12 3 12 18 36 37 18 36 37 4 13 4 13 19 38 39 19 38 39 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 3 5 3 5 3 5 4 6 4 6 4 6 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 -6.1982 175.877 -170.8237 11.2514 -99.2258 138.2805 21.8109 66.3221 -56.1716 -172.6412 6.2003 -175.8611 170.8115 -11.2498 99.2094 -21.8274 -138.2965 -66.325 172.6382 56.1692 179.973 -58.0728 57.9981 -57.9358 64.0184 -179.9107 57.8693 179.8235 -64.1056 -179.9672 58.0784 -57.9927 57.9414 -64.0129 179.9159 -57.8633 -179.8177 64.1112 -179.9956 57.9017 -57.8294 58.1839 -63.9187 -179.6498 -58.1583 179.7391 64.0079 179.9923 -57.9029 57.8281 -58.1873 63.9175 179.6485 58.1552 -179.7401 -64.009 179.9933 -58.2853 58.0332 -57.327 64.3945 -179.2871 57.2781 178.9995 -64.682 -179.9506 -58.0151 58.303 57.3695 179.305 -64.3768 -57.236 64.6995 -178.9823 0.1463 177.9477 -121.5043 56.297 121.9699 -60.2287 0.1126 -177.7034 -121.6985 60.4855 121.7759 -56.04 -63.7963 177.2538 55.229 57.5294 -61.4205 176.5547 175.3024 56.3524 -65.6723 63.7907 -55.2349 -177.2593 -175.3077 65.6667 -56.3577 -57.535 -176.5606 61.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 70594 LenC2= 9896 LenP2D= 30249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.52D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00150 0.00176 0.00247 0.00307 0.00312 0.00323 0.00335 0.00414 0.00420 0.00476 0.00555 0.00881 0.01048 0.01743 0.01943 0.03279 0.03437 0.03453 0.03484 0.03503 0.03578 0.03686 0.04108 0.04124 0.04323 0.04461 0.04553 0.04761 0.04785 0.04789 0.04822 0.04834 0.05333 0.05391 0.05430 0.05485 0.05524 0.05755 0.06012 0.08275 0.08319 0.08375 0.08382 0.08409 0.09313 0.09436 0.09469 0.09765 0.12156 0.12216 0.12236 0.12260 0.12275 0.12738 0.12834 0.13004 0.13147 0.14227 0.15512 0.15896 0.15985 0.16015 0.16241 0.18468 0.21138 0.21508 0.21806 0.21885 0.21912 0.21944 0.21986 0.22034 0.22130 0.22375 0.22668 0.23399 0.24356 0.24749 0.25026 0.26017 0.26343 0.28059 0.28992 0.29027 0.29051 0.29195 0.29324 0.29542 0.30272 0.30583 0.30877 0.31328 0.31387 0.32052 0.32155 0.32459 0.32620 0.32629 0.32660 0.32679 0.32708 0.32767 0.32827 0.32846 0.32870 0.32887 0.32903 0.32903 0.32918 0.33029 0.33053 0.33228 0.33576 0.34290 0.35000 0.36448 0.44912 0.45058 0.45186 0.47189 0.80278 0.96093 RFO step: Lambda=-2.64736672D-08. 1 2 3 0.00206563 0.00000234 0.00000000 0.00000129 0.00000003 0.00000003 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 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.59813 3.59914 2.39943 2.39981 2.62775 2.76817 1.93113 2.62733 2.76834 1.93124 2.92003 2.91991 2.09769 2.09643 2.91722 2.09902 2.09883 2.91735 2.09898 2.09870 2.92120 2.09490 2.08995 2.92339 2.09517 2.09016 2.89460 2.09389 2.09673 2.89323 2.09591 2.09361 2.88732 2.09055 2.09314 2.88594 2.09337 2.09097 2.07878 2.07733 2.07742 2.07866 2.13228 2.09151 2.05724 2.13157 2.09246 2.05819 1.97537 1.90849 1.90660 1.90825 1.90730 1.85389 1.97119 1.90653 1.90523 1.91526 1.90728 1.85469 1.97144 1.90619 1.90629 1.91558 1.90578 1.85489 1.96518 1.91486 1.92550 1.90976 1.88845 1.85676 1.96465 1.91475 1.92431 1.90996 1.88793 1.85907 1.95991 1.93040 1.89750 1.93523 1.87302 1.86392 1.95774 1.89634 1.92937 1.87176 1.93879 1.86608 2.12636 2.14331 2.01343 2.12674 2.14013 2.01626 1.97282 1.92971 1.85392 1.91659 1.89809 1.88978 1.97186 1.85301 1.93159 1.90131 1.91562 1.88750 1.92146 1.83242 1.83564 1.95714 1.96383 1.94462 1.92141 1.83507 1.83158 1.96534 1.95671 1.94483 -0.03940 3.08847 -3.10891 0.01896 -1.98401 2.14255 0.09603 1.08685 -1.06977 -3.11629 0.03016 -3.10086 3.12358 -0.00743 2.04509 -0.03776 -2.08203 -1.04924 -3.13209 1.10682 -3.13480 -0.99823 1.02295 -1.00294 1.13363 -3.12838 1.01914 -3.12748 -1.10630 -3.12440 1.02188 -0.99995 1.02680 -1.11011 -3.13194 -0.99554 -3.13245 1.12891 -3.12906 1.02271 -1.01736 1.02245 -1.10897 3.13414 -1.00478 -3.13619 1.10692 -3.13173 -1.00051 1.04162 -1.00008 1.13114 -3.10991 1.02673 -3.12524 -1.08311 3.02612 -1.08500 0.95628 -1.12277 1.04930 3.09057 0.89337 3.06544 -1.17647 -3.01218 -0.94597 1.09666 1.13708 -3.07989 -1.03727 -0.88164 1.18458 -3.05598 -0.70727 2.44820 -2.87667 0.27880 1.37693 -1.75079 0.79219 -2.36008 -1.28851 1.84241 2.96131 -0.19095 -1.10244 -3.13567 0.93891 1.06139 -0.97183 3.10275 3.12639 1.09317 -1.11544 1.10473 -0.93681 3.13662 -3.12371 1.11794 -1.09182 -1.06013 -3.10167 0.97176 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00004 0.00002 -0.00001 0.00012 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00006 0.00001 0.00008 -0.00008 0.00007 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00012 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00008 0.00003 0.00003 -0.00004 0.00004 0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00015 0.00000 -0.00001 0.00007 0.00007 0.00004 -0.00009 -0.00003 0.00002 0.00007 0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00000 -0.00005 0.00005 0.00012 -0.00014 0.00006 -0.00003 -0.00005 0.00004 -0.00003 -0.00004 0.00000 0.00006 0.00008 -0.00007 -0.00005 -0.00003 0.00001 0.00002 0.00006 -0.00002 0.00004 -0.00003 -0.00008 0.00008 -0.00002 0.00000 -0.00037 -0.00040 0.00005 0.00002 0.00119 0.00125 0.00124 0.00078 0.00083 0.00082 -0.00026 -0.00026 -0.00003 -0.00004 0.00076 0.00073 0.00084 0.00053 0.00050 0.00061 -0.00018 -0.00023 -0.00017 -0.00019 -0.00024 -0.00018 -0.00021 -0.00025 -0.00019 -0.00013 -0.00004 -0.00011 -0.00012 -0.00003 -0.00010 -0.00010 -0.00001 -0.00008 0.00001 0.00001 0.00001 0.00006 0.00006 0.00005 0.00000 0.00000 0.00000 -0.00015 -0.00014 -0.00019 -0.00020 -0.00019 -0.00023 -0.00016 -0.00015 -0.00020 -0.00007 -0.00010 -0.00006 -0.00005 -0.00008 -0.00004 -0.00006 -0.00009 -0.00005 -0.00016 -0.00016 -0.00012 -0.00017 -0.00016 -0.00013 -0.00017 -0.00016 -0.00012 -0.00094 -0.00091 -0.00087 -0.00084 -0.00100 -0.00097 0.00028 0.00028 0.00032 0.00032 0.00024 0.00024 -0.00014 -0.00009 -0.00012 -0.00026 -0.00020 -0.00024 -0.00025 -0.00020 -0.00024 0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00008 -0.00001 -0.00005 -0.00009 -0.00013 0.00011 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00005 -0.00003 0.00000 -0.00009 0.00002 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00008 -0.00006 0.00010 -0.00001 0.00010 -0.00005 0.00010 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 -0.00013 0.00002 0.00003 0.00003 0.00004 0.00000 -0.00012 0.00003 0.00003 0.00004 0.00003 0.00000 0.00015 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 0.00010 -0.00004 -0.00005 0.00000 -0.00003 0.00001 -0.00021 0.00001 0.00005 0.00002 0.00010 0.00003 -0.00016 0.00001 0.00006 0.00008 0.00001 0.00001 -0.00005 -0.00002 0.00007 0.00000 -0.00005 0.00005 0.00021 -0.00017 0.00003 -0.00002 -0.00016 0.00011 -0.00008 -0.00005 0.00012 0.00012 0.00008 -0.00021 -0.00003 0.00006 0.00006 -0.00004 0.00002 -0.00005 0.00005 -0.00007 -0.00009 0.00004 0.00001 0.00004 -0.00027 -0.00008 0.00051 0.00069 0.00292 0.00293 0.00287 0.00216 0.00216 0.00210 -0.00066 -0.00054 0.00060 0.00072 0.00322 0.00315 0.00337 0.00198 0.00191 0.00213 -0.00035 -0.00038 -0.00034 -0.00034 -0.00037 -0.00033 -0.00039 -0.00042 -0.00038 0.00011 0.00012 0.00009 0.00010 0.00011 0.00008 0.00016 0.00017 0.00014 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00006 -0.00001 -0.00025 -0.00021 -0.00025 -0.00027 -0.00023 -0.00027 -0.00023 -0.00018 -0.00023 -0.00004 -0.00015 -0.00007 -0.00002 -0.00013 -0.00006 -0.00008 -0.00018 -0.00011 0.00015 0.00016 0.00021 0.00013 0.00014 0.00019 0.00013 0.00014 0.00020 -0.00070 -0.00089 -0.00059 -0.00077 -0.00070 -0.00088 -0.00006 -0.00018 -0.00003 -0.00015 -0.00009 -0.00021 -0.00027 -0.00030 -0.00022 -0.00036 -0.00039 -0.00031 -0.00034 -0.00036 -0.00028 -0.00021 -0.00018 -0.00028 -0.00024 -0.00022 -0.00032 -0.00038 -0.00035 -0.00045 3.59800 3.59925 2.39944 2.39985 2.62775 2.76816 1.93111 2.62727 2.76835 1.93125 2.92003 2.91991 2.09769 2.09644 2.91721 2.09902 2.09883 2.91736 2.09898 2.09870 2.92121 2.09491 2.08995 2.92343 2.09516 2.09015 2.89461 2.09389 2.09670 2.89325 2.09588 2.09361 2.88737 2.09053 2.09314 2.88586 2.09339 2.09101 2.07879 2.07734 2.07743 2.07864 2.13220 2.09145 2.05734 2.13156 2.09256 2.05815 1.97547 1.90846 1.90659 1.90823 1.90728 1.85386 1.97106 1.90655 1.90526 1.91529 1.90733 1.85469 1.97132 1.90622 1.90632 1.91562 1.90581 1.85490 1.96533 1.91482 1.92547 1.90971 1.88842 1.85675 1.96474 1.91471 1.92427 1.90996 1.88791 1.85908 1.95971 1.93042 1.89755 1.93525 1.87312 1.86395 1.95757 1.89635 1.92943 1.87185 1.93880 1.86610 2.12631 2.14328 2.01350 2.12674 2.14008 2.01631 1.97303 1.92954 1.85395 1.91657 1.89793 1.88989 1.97178 1.85295 1.93172 1.90143 1.91570 1.88729 1.92143 1.83248 1.83569 1.95710 1.96385 1.94457 1.92146 1.83500 1.83149 1.96538 1.95672 1.94487 -0.03966 3.08838 -3.10840 0.01965 -1.98109 2.14548 0.09890 1.08901 -1.06761 -3.11419 0.02949 -3.10140 3.12418 -0.00671 2.04831 -0.03461 -2.07866 -1.04726 -3.13018 1.10895 -3.13515 -0.99861 1.02261 -1.00328 1.13326 -3.12871 1.01874 -3.12790 -1.10668 -3.12429 1.02200 -0.99986 1.02690 -1.11000 -3.13186 -0.99538 -3.13228 1.12905 -3.12909 1.02267 -1.01736 1.02245 -1.10897 3.13419 -1.00483 -3.13625 1.10691 -3.13198 -1.00072 1.04137 -1.00035 1.13092 -3.11018 1.02650 -3.12542 -1.08334 3.02608 -1.08514 0.95621 -1.12279 1.04916 3.09052 0.89330 3.06525 -1.17658 -3.01203 -0.94581 1.09687 1.13720 -3.07976 -1.03708 -0.88150 1.18472 -3.05578 -0.70797 2.44731 -2.87725 0.27803 1.37624 -1.75167 0.79213 -2.36025 -1.28854 1.84227 2.96121 -0.19117 -1.10272 -3.13597 0.93870 1.06103 -0.97223 3.10244 3.12606 1.09280 -1.11571 1.10452 -0.93699 3.13633 -3.12395 1.11772 -1.09214 -1.06050 -3.10202 0.97131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009619 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.669896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 18 19 14 15 14 16 34 15 17 35 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 18 36 37 19 38 39 40 41 42 43 1.904 1.9046 1.2697 1.2699 1.3905 1.4649 1.0219 1.3903 1.4649 1.022 1.5452 1.5451 1.11 1.1094 1.5437 1.1108 1.1107 1.5438 1.1107 1.1106 1.5458 1.1086 1.106 1.547 1.1087 1.1061 1.5318 1.108 1.1095 1.531 1.1091 1.1079 1.5279 1.1063 1.1076 1.5272 1.1078 1.1065 1.1 1.0993 1.0993 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 14 16 15 15 17 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 3 3 5 4 4 6 5 5 5 18 18 36 6 6 6 19 19 38 1 1 1 16 16 40 2 2 2 17 17 42 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 16 34 34 17 35 35 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 5 12 12 6 13 13 18 36 37 36 37 37 19 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 122.1706 119.8347 117.871 122.1298 119.8891 117.9258 113.1803 109.3486 109.2399 109.3349 109.28 106.2201 112.941 109.236 109.1616 109.7363 109.2794 106.2658 112.9552 109.2166 109.2225 109.7549 109.1934 106.2776 112.5967 109.7135 110.323 109.4211 108.2001 106.3844 112.566 109.7071 110.255 109.4325 108.1706 106.517 112.2948 110.6039 108.7185 110.8805 107.316 106.7946 112.17 108.6521 110.545 107.2442 111.0846 106.9188 121.8315 122.8024 115.3611 121.8535 122.6205 115.523 113.0344 110.5642 106.2219 109.8124 108.7524 108.2764 112.979 106.1694 110.6722 108.9368 109.7567 108.146 110.0918 104.9901 105.1744 112.1359 112.5193 111.4185 110.0886 105.1415 104.9419 112.6055 112.1115 111.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 16 16 34 34 14 14 14 34 34 34 17 17 35 35 15 15 15 35 35 35 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 11 11 32 32 33 33 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 12 3 12 18 36 37 18 36 37 4 13 4 13 19 38 39 19 38 39 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 3 5 3 5 3 5 4 6 4 6 4 6 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 -2.2574 176.9561 -178.1272 1.0862 -113.6754 122.7594 5.5023 62.2718 -61.2934 -178.5505 1.7279 -177.6659 178.9682 -0.4257 117.1748 -2.1635 -119.2917 -60.1173 -179.4556 63.4163 -179.6107 -57.1941 58.6108 -57.4643 64.9522 -179.2428 58.3922 -179.1913 -63.3863 -179.0147 58.5492 -57.2929 58.8313 -63.6048 -179.4469 -57.04 -179.476 64.6819 -179.2819 58.5972 -58.2905 58.5818 -63.5391 179.5732 -57.5698 -179.6907 63.4216 -179.4348 -57.3248 59.6805 -57.3002 64.8098 -178.1849 58.827 -179.063 -62.0577 173.384 -62.1657 54.7908 -64.33 60.1202 177.0768 51.1864 175.6367 -67.4068 -172.5853 -54.1998 62.834 65.1497 -176.4649 -59.431 -50.5141 67.8714 -175.0948 -40.5237 140.2714 -164.8208 15.9743 78.8923 -100.3126 45.3889 -135.2224 -73.8261 105.5626 169.6704 -10.9409 -63.1653 -179.6607 53.7957 60.8134 -55.682 177.7743 179.1291 62.6337 -63.9099 63.2964 -53.675 179.715 -178.9756 64.053 -62.557 -60.7409 -177.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 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10.247212 0.000000 2.821110 16.542985 2.845112 12.841130 1.464851 13.709168 7.537151 6.344004 8.889118 4.972716 10.107623 3.856233 11.441935 2.499703 12.661194 0.000000 16.573527 2.820951 12.766826 2.844466 13.709490 1.464944 7.502874 8.866139 6.328030 10.069895 4.944949 11.414319 3.857072 12.624345 2.499100 14.989625 0.000000 1.904047 17.586602 3.889491 13.938666 2.496356 14.811044 8.632302 7.321829 9.900663 6.068096 11.201998 4.753354 12.471075 3.542452 13.745675 1.527905 16.125828 0.000000 17.613105 1.904581 13.947959 3.930238 14.841359 2.495020 8.643015 9.918133 7.340464 11.213308 6.077835 12.487455 4.774509 13.763319 3.566276 16.161614 1.527176 17.232734 0.000000 9.331638 9.235654 5.515150 5.580855 6.311140 6.263619 1.110048 2.180933 2.180699 2.800024 2.810822 4.244926 4.246217 5.274298 5.283639 7.534662 7.488565 8.758071 8.738716 0.000000 9.533668 9.533197 5.202377 5.216308 6.478098 6.440915 1.109385 2.179032 2.179495 2.805344 2.795625 4.240122 4.241695 5.218785 5.210564 7.656649 7.613562 8.745875 8.775879 1.775081 0.000000 7.641901 10.172037 4.997131 7.203516 5.062099 7.568815 2.179999 1.110755 2.801874 2.185166 4.247878 2.808627 5.262762 4.262895 6.671950 6.491806 8.968974 7.438781 9.975990 2.541710 3.094704 0.000000 7.881847 10.455656 4.632737 6.929261 5.258363 7.725205 2.178959 1.110655 2.811779 2.179185 4.243657 2.793421 5.269910 4.181072 6.621899 6.620470 9.081051 7.414225 10.018502 3.095514 2.527919 1.777194 0.000000 10.212013 7.605137 7.191019 5.006218 7.591302 5.042226 2.179675 2.812172 1.110734 4.247336 2.185451 5.273160 2.799026 6.676887 4.257870 8.990892 6.473200 9.985554 7.423511 2.531972 3.094846 2.576240 3.146062 0.000000 10.385935 7.972457 6.948223 4.609834 7.722143 5.272251 2.179640 2.802346 1.110584 4.244933 2.178079 5.259927 2.802236 6.625402 4.179175 9.085625 6.629749 9.965405 7.477953 3.095851 2.538150 3.113378 2.576430 1.777257 0.000000 6.910188 11.732403 3.215893 8.047794 3.796310 8.821258 2.813660 2.183246 4.252712 1.108576 5.280354 2.181319 6.680956 2.836491 7.813831 4.963971 10.067052 6.239437 11.294048 2.581783 3.142469 2.542949 3.097532 4.440579 4.785265 0.000000 7.171694 11.982487 2.616639 7.808924 4.052828 8.960031 2.819699 2.189100 4.264412 1.105954 5.282354 2.163488 6.691243 2.712642 7.776058 5.129356 10.171388 6.208165 11.335832 3.133941 2.595576 3.104950 2.542969 4.797220 4.460051 1.773064 0.000000 11.826236 6.811039 7.983208 3.278325 8.866517 3.741690 2.803956 4.253362 2.183329 5.269650 1.108717 6.680431 2.182591 7.804063 2.841745 10.111502 4.912314 11.305780 6.205404 2.582789 3.110330 4.457099 4.784522 2.551806 3.096757 5.164484 5.454410 0.000000 11.993213 7.190071 7.795328 2.629033 9.001127 4.025368 2.829846 4.263650 2.188376 5.292945 1.106067 6.689644 2.164198 7.784888 2.705348 10.220928 5.099424 11.310135 6.246479 3.167697 2.596063 4.796693 4.442033 3.104479 2.531671 5.491973 5.191575 1.774802 0.000000 5.024637 12.802016 3.343560 9.639967 2.551736 10.173673 4.286576 2.849915 5.323307 2.196100 6.726195 1.108039 7.857281 2.187212 9.227499 4.014381 11.550758 4.861009 12.594993 4.472322 4.814197 2.636096 3.179589 5.211947 5.497871 2.529519 3.091335 6.857065 7.091808 0.000000 5.477508 12.916259 2.885706 9.346665 3.035996 10.188675 4.209083 2.762947 5.227454 2.172910 6.631342 1.109544 7.756766 2.142214 9.092642 4.344172 11.539758 4.944719 12.522467 4.750351 4.408335 3.085249 2.523826 5.409322 5.099900 3.089835 2.531856 6.993684 6.773084 1.780252 0.000000 12.864609 5.606662 9.364487 2.847605 10.194430 3.074949 4.211920 5.221383 2.757659 6.634987 2.172736 7.750339 1.109107 9.099441 2.140313 11.554659 4.378375 12.479488 5.024895 4.752509 4.424448 5.377991 5.104271 3.060864 2.528064 6.996230 6.792920 3.089703 2.534574 7.923466 7.627182 0.000000 12.840946 4.995229 9.620312 3.349929 10.193886 2.547545 4.283000 5.328770 2.854824 6.721451 2.196262 7.862345 1.107892 9.227467 2.189038 11.571343 4.011438 12.596690 4.837495 4.456722 4.810852 5.207368 5.526594 2.631354 3.201878 6.837546 7.087389 2.525397 3.091093 7.842464 7.948920 1.781214 0.000000 2.911009 15.011026 3.234033 11.765522 1.021911 12.364033 6.370553 5.004921 7.529394 3.951967 8.880881 2.603134 10.074116 2.095670 11.409794 2.142355 13.719508 2.839876 14.805881 6.429155 6.751765 4.869930 5.281965 7.438133 7.709015 4.035913 4.522339 8.933270 9.178178 2.249877 3.128428 10.158016 10.063091 0.000000 15.026731 2.897038 11.685843 3.234755 12.337208 1.021969 6.318236 7.499092 4.982869 8.825158 3.908275 10.039297 2.606828 11.359200 2.096073 13.687717 2.143076 14.766779 2.824444 6.338837 6.701478 7.399477 7.723601 4.836145 5.312154 8.844970 9.121479 3.941745 4.488167 10.024929 10.160111 3.197306 2.237527 12.222643 0.000000 3.000611 16.866139 3.622776 13.294857 2.123221 14.064569 7.993820 6.868482 9.356122 5.496343 10.530443 4.498223 11.876374 3.241236 13.076688 1.106272 15.331546 2.168904 16.542889 7.848701 8.184772 6.915612 7.282119 9.384426 9.660374 5.277442 5.747029 10.427454 10.702119 4.484324 5.148246 12.075346 11.943187 2.534634 14.011577 0.000000 3.806585 16.595892 2.329387 12.621826 2.068622 13.656224 7.463036 6.401249 8.889923 4.933061 10.014911 4.038258 11.411186 2.519516 12.550174 1.107644 14.884600 2.156270 16.091194 7.461989 7.427341 6.725238 6.671477 9.121076 9.086271 4.929987 4.855613 10.016778 10.013860 4.459497 4.509173 11.531319 11.638521 2.989930 13.716987 1.794230 0.000000 16.642210 3.808035 12.574876 2.324314 13.691940 2.068099 7.455492 8.881709 6.394286 10.006865 4.925803 11.401314 4.034370 12.541229 2.515775 14.926473 1.107763 16.071868 2.158109 7.470927 7.404324 9.119188 9.070049 6.721639 6.660871 10.027724 9.987951 4.932303 4.837592 11.641673 11.510498 4.503852 4.461308 13.782678 2.990044 15.302335 14.741312 0.000000 16.887897 2.998837 13.121946 3.590594 14.008539 2.124815 7.898592 9.285693 6.816336 10.424460 5.421573 11.794673 4.486346 12.967446 3.222521 15.264703 1.106491 16.459926 2.167715 7.732316 8.062508 9.334709 9.616233 6.881644 7.263514 10.306807 10.566467 5.166694 5.651721 11.885440 12.014474 5.176642 4.494193 14.009016 2.549276 15.532384 15.169591 1.793027 0.000000 2.432900 18.597466 4.607072 14.856119 3.454110 15.781874 9.582292 8.323183 10.895254 7.008119 12.156896 5.767510 13.461641 4.457964 14.703817 2.193451 17.074720 1.100043 18.210940 9.664841 9.645075 8.473049 8.439013 11.007357 10.981139 7.115120 7.072516 12.227775 12.228095 5.909519 5.985404 13.490437 13.608113 3.849639 15.760618 2.509164 2.537495 16.992760 17.390196 0.000000 2.435067 17.405265 3.755189 13.677144 2.755405 14.628403 8.461566 7.119087 9.677953 5.946083 11.004185 4.590749 12.235818 3.486768 13.518345 2.197600 15.947635 1.099275 17.003869 8.722545 8.509269 7.317454 7.052613 9.825035 9.625903 6.306348 5.995658 11.211795 11.058618 4.834150 4.541533 12.153354 12.415770 3.137324 14.610452 3.102738 2.550979 15.865174 16.351514 1.817054 0.000000 17.440892 2.435105 13.785872 3.830679 14.713782 2.754276 8.532723 9.744210 7.175920 11.083210 6.002975 12.307335 4.627114 13.608407 3.530244 16.048407 2.198053 17.052056 1.099325 8.767317 8.620037 9.843498 9.723747 7.318287 7.150773 11.271458 11.171466 6.324010 6.102493 12.451145 12.246457 4.633568 4.799368 14.682508 3.112169 16.496585 15.973780 2.555363 3.102621 18.043728 16.756525 0.000000 18.627053 2.432640 14.851636 4.640092 15.809822 3.452846 9.586578 10.906465 8.336298 12.161274 7.012266 13.471177 5.784331 14.713441 4.475999 17.107896 2.192456 18.204900 1.099982 9.642951 9.664055 10.996470 11.023844 8.457562 8.492999 12.213196 12.242145 7.079595 7.100442 13.604259 13.522844 6.054610 5.890035 15.801856 3.838535 17.478305 17.003836 2.538799 2.507302 19.168138 17.982233 1.817172 0.000000 1.1017751 0.0402531 0.0391626 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 70594 LenC2= 9751 LenP2D= 29770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.43D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 217 217 218 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1688.25467055777 -1688.17504826756 0.079622290203 -1688.53800457015 -0.362956302583 -1688.50143577584 0.036568794308 -1688.68240119590 -0.180965420065 -1688.70549615741 -0.023094961509 -1688.70608071980 -0.000584562385 -1688.70615158984 -0.000070870045 -1688.70615716643 -0.000005576588 -1688.70621698653 -0.000059820096 -1688.70621712888 -0.000000142355 -1688.70621701016 0.000000118718 -1688.70621722837 -0.000000218207 -1688.70621724220 -0.000000013825 -1688.70621724260 -0.000000000402 -1688.70621724260 -0.000000000004 -1688.70621724 16 1.682942281751e+03 -6.968262086614e+03 2.101860960544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.99381909e-04 -6.46946736e-01 -9.44417488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009736269 -0.033440630 -0.015835745 0.009803790 -0.033360303 -0.015967820 0.006492001 0.048619125 0.049210111 -0.006608412 0.048393042 0.049415687 -0.005697158 0.008251626 0.009087707 0.005674452 0.008230595 0.009120716 0.000006014 -0.003720111 -0.003829293 -0.001302831 0.004109377 0.004126624 0.001290939 0.004113300 0.004123930 -0.001470212 0.000172679 0.000048159 0.001471231 0.000142431 0.000083225 0.006563775 -0.001011773 -0.001157803 -0.006557860 -0.001027499 -0.001170841 -0.019603085 -0.044361785 -0.048163039 0.019713028 -0.044124096 -0.048337415 0.002899732 0.012012242 -0.004038837 -0.002924787 0.012019489 -0.003988910 0.003173856 0.025532454 0.022328549 -0.003229647 0.025439672 0.022430100 0.000000037 0.000605944 -0.001500651 0.000001068 -0.001525999 0.000685680 0.000283834 0.001298862 -0.001842790 0.000277593 -0.001855932 0.001317727 -0.000285768 0.001296541 -0.001844406 -0.000275711 -0.001856135 0.001318520 0.000233145 -0.002168783 -0.001124290 0.000316310 -0.001185400 -0.001911158 -0.000230810 -0.002149868 -0.001128480 -0.000307949 -0.001180317 -0.001929357 -0.001118578 0.000459266 0.000981563 -0.000897156 0.000020526 0.000624387 0.000876753 0.000028620 0.000629567 0.001133845 0.000460019 0.000980992 0.003655933 -0.003845454 -0.004771357 -0.003646798 -0.003829608 -0.004793071 0.001312305 -0.002359336 0.005102893 0.002695118 -0.010388324 -0.004989141 -0.002669847 -0.010371148 -0.005032717 -0.001311539 -0.002383882 0.005092331 0.001572655 -0.000061472 -0.002379443 -0.000965058 0.002519323 -0.004302485 0.000962670 0.002537507 -0.004288882 -0.001570608 -0.000054783 -0.002380537 0.049415687 0.014120085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.72665437872 -1688.72667088293 -0.000016504206 -1688.72667057822 0.000000304708 -1688.72667099628 -0.000000418056 -1688.72667103817 -0.000000041890 -1688.72667104300 -0.000000004835 -1688.72667104346 -0.000000000462 -1688.72667104349 -0.000000000028 -1688.72667104 8 1.682242806431e+03 -6.907133280542e+03 2.071601666976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695934 -100.695604 -18.732624 -18.732172 -14.032137 -14.032126 -10.002725 -10.002404 -9.968464 -9.968025 -9.952291 -9.952156 -9.909690 -9.909427 -9.893096 -9.892469 -9.891669 -9.891578 -9.888893 -9.174607 -9.174278 -7.000091 -6.999765 -6.987073 -6.986739 -6.986566 -6.986238 -0.946346 -0.945965 -0.851409 -0.851281 -0.774770 -0.774497 -0.736498 -0.721164 -0.697321 -0.684586 -0.669058 -0.632081 -0.594974 -0.578356 -0.557871 -0.540400 -0.534989 -0.519531 -0.516699 -0.470643 -0.468661 -0.438846 -0.436925 -0.428182 -0.418729 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0.505240 0.515671 0.516923 0.526396 0.543403 0.562071 0.585164 0.588843 0.610027 0.610860 0.631040 0.660182 0.664475 0.691350 0.698580 0.699610 0.714532 0.721203 0.740691 0.775938 0.778889 0.803574 0.817589 0.829233 0.835895 0.840461 0.856316 0.862131 0.865693 0.882442 0.899275 0.926162 0.932443 0.946098 0.947902 0.952715 0.973347 0.975963 0.991033 1.007086 1.009994 1.021188 1.024669 1.031810 1.056111 1.081948 1.085050 1.099064 1.107084 1.117060 1.123666 1.149145 1.155040 1.171859 1.172913 1.191021 1.196071 1.216562 1.222698 1.257647 1.293445 1.343049 1.394066 1.397126 1.430925 1.533373 1.687975 1.691423 5.893866 5.894099 5.904212 5.904380 5.916934 5.916994 8.632689 8.632984 22.412539 22.458055 22.469776 22.470104 22.532961 22.574528 22.588723 22.588957 22.611227 22.643905 22.667934 22.681497 22.688239 31.470583 31.472175 41.557546 41.559036 217.503251 217.503562 137.017164 137.017166 29.117765 29.117771 22.045855 22.045831 15.958090 15.958022 15.958050 15.958053 15.958244 15.958219 15.956231 15.956230 15.958092 15.958100 15.958082 15.958107 15.958013 21.398281 21.398274 20.480115 20.480095 20.496923 20.496932 20.497718 20.497721 2.436949 2.435456 2.085955 2.086506 2.434631 2.434017 1.366651 1.481669 1.765557 1.950364 1.750301 1.596978 1.657885 1.658223 1.586810 1.599555 1.550376 1.353574 1.153264 1.195288 1.202989 1.134328 1.301049 1.043879 1.237843 1.431188 1.209675 1.261777 1.328572 1.133991 1.254594 1.342417 1.260617 1.838232 1.437778 1.364906 1.766747 1.671737 1.811074 1.686826 1.401081 1.434074 1.287902 1.263947 1.184476 1.102665 1.015447 1.626797 2.314147 2.313669 2.308563 2.307299 2.006172 2.005894 2.348600 2.341295 2.414663 2.415088 2.123869 2.124565 1.305637 1.306257 0.929332 1.140730 1.184970 1.185419 1.255052 1.261266 1.210857 1.114323 1.454462 1.438757 1.154371 1.166733 1.244750 0.919578 1.320290 1.272791 1.190745 1.319414 1.317942 1.241675 1.186834 1.442700 1.291681 1.465606 1.254566 1.310945 1.129099 1.277253 1.267627 1.606913 1.390048 1.448827 1.577084 1.568866 1.582005 1.268252 1.319590 1.290152 1.664607 1.305007 1.432480 1.384633 1.343274 1.500264 1.526544 1.473434 1.418351 1.561482 1.667941 1.586928 1.924755 2.016953 1.812783 1.807345 2.087779 1.818480 2.661691 2.713181 2.536945 2.220735 1.763064 2.116849 2.383112 1.896638 1.847036 2.047198 2.203191 2.155003 1.743296 2.710915 2.655710 2.866562 2.139756 2.437356 1.682493 2.235303 2.819379 2.802331 2.578986 2.530934 2.134014 2.321130 2.274868 2.268052 3.098763 3.121846 2.907086 3.076001 2.569414 2.750684 2.742225 2.873563 2.937621 2.624339 2.965500 2.869940 2.824550 2.837464 3.006513 2.847231 2.946429 2.772082 2.965680 2.909557 3.069678 2.982205 3.036466 3.124562 2.581235 2.923297 3.069449 2.639891 2.792866 2.984991 2.863472 2.652941 2.748938 2.633474 2.659667 2.679532 2.672427 2.653814 2.690999 2.583076 2.579898 2.626934 2.734146 2.718265 2.709151 2.685243 2.887185 2.733415 3.648836 3.669544 2.779084 2.821222 5.149321 5.155568 16.521886 16.521812 16.539765 16.539577 16.548190 16.547947 34.750526 34.750658 57.409013 57.406518 57.407774 57.407620 57.413171 57.412479 57.380963 57.381092 57.406728 57.394706 57.381367 57.376347 57.371719 80.074402 80.074377 105.845497 105.845340 561.685794 561.686483 1.682242806431D+03 PT8556.200S 2017-12-18T23:22:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.029000 -0.029001 -0.229643 -0.229637 -0.375885 -0.375883 -0.391551 -0.377275 -0.377272 -0.373786 -0.373812 -0.567144 -0.567148 0.245411 0.245406 -0.363619 -0.363626 -0.589865 -0.589871 0.203510 0.202875 0.191293 0.191067 0.191302 0.191059 0.222128 0.220832 0.221988 0.220981 0.238852 0.232621 0.232725 0.238753 0.303930 0.303947 0.243273 0.258939 0.258935 0.243274 0.266696 0.283757 0.283762 0.266699 0.00000 -14.03213 -10.00272 -10.00240 -9.96846 -9.96802 -9.95229 -9.95216 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41.55755 41.55904 217.50325 217.50356 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 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-0.03003 -0.00720 -0.01918 -0.07005 -0.10086 0.00086 -0.00795 0.01582 0.09019 -0.00023 0.00128 0.00284 -0.00453 0.00203 -0.00311 0.00014 -0.00172 -0.00723 -0.00049 -0.00490 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 N 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 H 1S 2S 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 42 H 1S 2S 43 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 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 N 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 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S 0.74383 1.22405 0.97385 1.01270 1.07909 0.93161 1.80205 1.79575 1.78965 0.22792 0.22845 0.22882 0.90811 0.82779 0.75147 0.98232 0.85437 0.72094 0.74383 1.22405 0.97385 1.01269 1.07916 0.93158 1.80214 1.79891 1.78640 0.22790 0.22822 0.22905 0.90932 0.86777 0.71027 0.98473 0.91701 0.65559 1.13251 0.85921 0.97231 0.85620 1.28539 1.04904 1.04514 0.45998 0.33114 0.28379 1.13251 0.85921 0.97232 0.85561 1.28023 1.05569 1.04365 0.45900 0.35217 0.26511 1.15918 0.83117 0.82607 0.70364 0.96913 1.09620 1.04328 0.13471 0.35825 0.24591 1.15918 0.83117 0.82639 0.70225 0.97283 1.11451 1.02110 0.14230 0.38834 0.20931 1.17430 0.81422 0.72333 0.62199 0.85558 0.88093 0.91669 0.04564 0.14485 0.20851 1.17431 0.81422 0.72340 0.61976 0.86039 0.88084 0.91120 0.04723 0.14651 0.18832 1.17431 0.81422 0.72353 0.61936 0.86009 0.88138 0.91097 0.04655 0.14723 0.18821 1.17429 0.81425 0.72396 0.61947 0.84004 0.88163 0.93611 0.03393 0.12853 0.22023 1.17429 0.81425 0.72407 0.61994 0.84000 0.88124 0.93560 0.03481 0.13197 0.21772 1.17426 0.81416 0.72427 0.65742 0.86524 0.89472 0.91740 0.09724 0.17633 0.21745 1.17426 0.81416 0.72444 0.65729 0.86497 0.89660 0.91567 0.09655 0.17816 0.21356 1.17460 0.81405 0.79131 0.25398 0.87376 0.78486 0.80294 0.07333 0.11974 0.06298 1.17460 0.81405 0.79137 0.25471 0.87260 0.77154 0.81784 0.07723 0.12961 0.04972 1.17427 0.81432 0.73202 0.60418 0.78826 0.88918 0.97447 0.01755 0.09866 0.23786 1.17427 0.81432 0.73197 0.60343 0.78610 0.88768 0.97858 0.01293 0.09676 0.24019 1.17449 0.81410 0.73821 0.76084 0.94337 0.85339 0.77796 0.19221 0.16175 0.13833 1.17449 0.81410 0.73795 0.76218 0.94301 0.89951 0.73246 0.18641 0.18753 0.11956 0.51347 0.29151 0.51314 0.28341 0.51413 0.29755 0.51336 0.29638 0.51413 0.29740 0.51336 0.29557 0.51335 0.28387 0.51011 0.24904 0.51348 0.28457 0.51017 0.24823 0.51350 0.27674 0.50743 0.25937 0.50747 0.26051 0.51386 0.27822 0.49194 0.19868 0.49175 0.19911 0.51088 0.24425 0.49998 0.23406 0.49977 0.23394 0.51076 0.24438 0.50941 0.22236 0.50888 0.21141 0.50883 0.21210 0.50938 0.22220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.082757 -0.082464 -0.274711 -0.275494 -0.367534 -0.367378 -0.386038 -0.366188 -0.365845 -0.372447 -0.373888 -0.538493 -0.535665 0.248440 0.246732 -0.330775 -0.326236 -0.554652 -0.557208 0.195018 0.203448 0.188316 0.190258 0.188469 0.191062 0.202785 0.240850 0.201952 0.241599 0.209759 0.233200 0.232029 0.207920 0.309375 0.309144 0.244869 0.265963 0.266289 0.244855 0.268226 0.279718 0.279068 0.268428 0.00000 -7.66471920e-03 -4.20480064e-01 -1.02606776e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0195 -1.0688 -2.6080 2.8186 -123.1742 -134.5404 -139.1121 -0.6240 0.7800 -9.3636 9.1013 -2.2648 -6.8365 -0.6240 0.7800 -9.3636 8.0712 32.3511 96.5356 10.7923 151.3101 147.4771 -14.7220 1.4778 34.4163 1.8813 -29528.9072 -630.7205 -820.9002 -255.7716 207.9559 -74.1585 -210.6271 60.7179 -198.1021 -5363.4517 -5681.6648 -239.8975 -502.3139 27.5257 -19.5631 0 -1688.726671 9.507E-9 1.345E-5 6.766627,-1.6838569,-5.0827701,-0.4639568,0.5799445,-6.9615739 C01 [X(C13H24Cl2N2O2)] -0.0076647 -0.4204801 -1.0260678 @ 0.000004142 0.000016080 -0.000001206 0.000001252 0.000011089 -0.000010197 -0.000002975 -0.000004372 0.000010013 0.000006836 0.000006855 0.000038126 0.000018170 0.000012522 0.000001167 -0.000042508 -0.000009963 0.000030976 0.000000171 0.000009278 0.000006695 -0.000005461 -0.000005671 -0.000005987 0.000000674 -0.000017096 -0.000011728 0.000010058 0.000010435 0.000012024 -0.000004610 0.000031778 0.000022576 -0.000023304 -0.000029428 0.000009550 0.000039099 -0.000045596 0.000005208 0.000000902 -0.000010899 -0.000013656 -0.000005957 0.000010758 -0.000066253 -0.000012827 -0.000014379 0.000008089 0.000020696 -0.000005348 -0.000006533 0.000007633 0.000007464 0.000001589 -0.000012603 0.000012444 0.000010134 -0.000000834 -0.000002138 0.000007482 -0.000000302 -0.000003286 0.000003801 0.000001433 0.000006641 -0.000004080 0.000001629 -0.000005515 -0.000011607 -0.000001038 0.000007929 -0.000002164 0.000000738 -0.000005344 -0.000010984 -0.000001584 0.000000546 0.000006825 -0.000000177 -0.000006657 0.000000868 -0.000000733 -0.000002808 0.000010404 -0.000000434 -0.000004957 -0.000007348 0.000001844 0.000007338 -0.000005957 0.000004964 0.000005401 -0.000018255 -0.000011148 0.000001245 -0.000019635 -0.000003214 0.000009592 -0.000005091 0.000001224 0.000015677 -0.000000704 0.000015112 0.000007814 -0.000003481 0.000000457 0.000004945 0.000001059 0.000001776 -0.000001969 0.000008657 0.000000254 -0.000005175 0.000007548 -0.000003321 0.000017910 0.000013353 0.000000773 -0.000001879 0.000003229 -0.000006871 -0.000016052 -0.000000810 0.000002336 -0.000012784 -0.000005721 -0.000002276 -0.000002427 -0.000007977 287.0572999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,18,19,16,17,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:12.3,13.3,18.1,19.1/rA:43ClClO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s3s5s12;s4s6s13;s5;s6;s1s16;s2s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233985 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H24Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,18,19,16,17,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:12.3,13.3,18.1,19.1/rA:43ClClO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s3s5s12;s4s6s13;s5;s6;s1s16;s2s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4234.inp" -scrdir="/scratch/" chk=000233985-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 000233985 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000060 0.093788 0.025216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.5621552016 254 576 254 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,18,19,16,17,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:12.3,13.3,18.1,19.1/rA:43ClClO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s3s5s12;s4s6s13;s5;s6;s1s16;s2s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.767461 0.000000 5.257918 14.556259 0.000000 14.589730 5.292628 10.400461 0.000000 3.229462 15.172121 2.325568 11.618943 0.000000 15.197837 3.229661 11.556793 2.325791 12.395251 0.000000 9.214359 9.186721 5.369994 5.396719 6.254763 6.222554 0.000000 7.790972 10.320077 4.418387 6.815288 4.978725 7.519364 1.545212 0.000000 10.324876 7.796585 6.805122 4.425586 7.539066 4.964010 1.545147 2.579687 0.000000 6.761226 11.689535 2.956023 7.910805 3.708591 8.785293 2.574944 1.543727 3.958267 0.000000 11.722951 6.744232 7.883748 2.980046 8.819225 3.680123 2.575160 3.958423 1.543797 5.150076 0.000000 5.311202 12.857356 2.462877 9.297474 2.470736 10.078468 3.953563 2.570320 5.150000 1.545830 6.492226 0.000000 12.868541 5.337479 9.286968 2.460283 10.101298 2.472121 3.954484 5.150560 2.570886 6.492929 1.546992 7.720853 0.000000 4.509240 14.212959 1.269724 10.412961 1.390547 11.339683 5.127567 3.930862 6.472504 2.555867 7.701280 1.531758 9.027280 0.000000 14.238774 4.532086 10.388667 1.269925 11.370701 1.390323 5.126676 6.470015 3.928652 7.700340 2.554360 9.023904 1.531029 10.247212 0.000000 2.821109 16.542985 2.845111 12.841130 1.464851 13.709168 7.537151 6.344003 8.889117 4.972716 10.107623 3.856232 11.441935 2.499703 12.661193 0.000000 16.573526 2.820952 12.766826 2.844466 13.709489 1.464944 7.502873 8.866139 6.328030 10.069895 4.944948 11.414319 3.857071 12.624345 2.499100 14.989624 0.000000 1.904046 17.586602 3.889490 13.938666 2.496356 14.811043 8.632302 7.321828 9.900662 6.068095 11.201997 4.753354 12.471075 3.542451 13.745675 1.527905 16.125827 0.000000 17.613104 1.904582 13.947959 3.930237 14.841359 2.495020 8.643014 9.918132 7.340463 11.213308 6.077835 12.487455 4.774508 13.763319 3.566275 16.161613 1.527176 17.232733 0.000000 9.331638 9.235654 5.515151 5.580855 6.311140 6.263619 1.110049 2.180933 2.180699 2.800024 2.810821 4.244926 4.246218 5.274298 5.283639 7.534662 7.488565 8.758071 8.738716 0.000000 9.533668 9.533197 5.202378 5.216308 6.478099 6.440915 1.109386 2.179032 2.179495 2.805344 2.795625 4.240122 4.241696 5.218785 5.210564 7.656649 7.613561 8.745875 8.775879 1.775081 0.000000 7.641901 10.172037 4.997132 7.203516 5.062100 7.568815 2.179999 1.110755 2.801873 2.185166 4.247878 2.808627 5.262762 4.262896 6.671950 6.491806 8.968973 7.438781 9.975990 2.541710 3.094704 0.000000 7.881846 10.455657 4.632737 6.929261 5.258363 7.725205 2.178959 1.110656 2.811779 2.179185 4.243657 2.793421 5.269911 4.181072 6.621899 6.620469 9.081051 7.414224 10.018502 3.095514 2.527919 1.777194 0.000000 10.212012 7.605137 7.191019 5.006218 7.591302 5.042225 2.179674 2.812172 1.110733 4.247336 2.185451 5.273159 2.799027 6.676887 4.257870 8.990891 6.473200 9.985554 7.423511 2.531972 3.094845 2.576240 3.146062 0.000000 10.385934 7.972458 6.948224 4.609835 7.722143 5.272251 2.179639 2.802346 1.110584 4.244933 2.178080 5.259927 2.802236 6.625402 4.179176 9.085625 6.629749 9.965405 7.477953 3.095851 2.538150 3.113377 2.576430 1.777257 0.000000 6.910188 11.732403 3.215893 8.047795 3.796310 8.821259 2.813661 2.183246 4.252712 1.108577 5.280354 2.181318 6.680957 2.836492 7.813832 4.963970 10.067052 6.239437 11.294048 2.581784 3.142470 2.542950 3.097532 4.440579 4.785265 0.000000 7.171694 11.982487 2.616639 7.808925 4.052828 8.960031 2.819699 2.189100 4.264412 1.105954 5.282354 2.163487 6.691243 2.712642 7.776058 5.129355 10.171388 6.208164 11.335832 3.133941 2.595577 3.104950 2.542968 4.797220 4.460051 1.773065 0.000000 11.826236 6.811039 7.983209 3.278325 8.866517 3.741690 2.803956 4.253362 2.183330 5.269651 1.108717 6.680432 2.182591 7.804064 2.841745 10.111502 4.912314 11.305780 6.205403 2.582789 3.110330 4.457099 4.784523 2.551806 3.096757 5.164484 5.454410 0.000000 11.993212 7.190071 7.795329 2.629033 9.001127 4.025368 2.829846 4.263650 2.188376 5.292945 1.106066 6.689644 2.164199 7.784888 2.705348 10.220928 5.099423 11.310135 6.246479 3.167697 2.596062 4.796693 4.442033 3.104478 2.531671 5.491973 5.191576 1.774802 0.000000 5.024637 12.802016 3.343560 9.639967 2.551736 10.173672 4.286576 2.849914 5.323307 2.196100 6.726195 1.108038 7.857282 2.187212 9.227499 4.014381 11.550757 4.861009 12.594992 4.472322 4.814197 2.636096 3.179588 5.211947 5.497871 2.529519 3.091334 6.857065 7.091807 0.000000 5.477508 12.916259 2.885706 9.346665 3.035996 10.188675 4.209083 2.762947 5.227454 2.172909 6.631341 1.109543 7.756766 2.142213 9.092642 4.344172 11.539758 4.944719 12.522467 4.750351 4.408335 3.085249 2.523825 5.409322 5.099899 3.089834 2.531855 6.993684 6.773084 1.780251 0.000000 12.864609 5.606662 9.364488 2.847605 10.194430 3.074949 4.211919 5.221384 2.757659 6.634987 2.172737 7.750339 1.109107 9.099441 2.140313 11.554659 4.378375 12.479488 5.024895 4.752509 4.424448 5.377991 5.104271 3.060864 2.528064 6.996230 6.792920 3.089703 2.534574 7.923466 7.627182 0.000000 12.840945 4.995230 9.620312 3.349929 10.193886 2.547546 4.282999 5.328770 2.854824 6.721450 2.196263 7.862344 1.107891 9.227467 2.189038 11.571343 4.011438 12.596689 4.837495 4.456722 4.810851 5.207367 5.526594 2.631354 3.201877 6.837547 7.087389 2.525397 3.091093 7.842463 7.948919 1.781215 0.000000 2.911008 15.011026 3.234033 11.765522 1.021911 12.364033 6.370553 5.004921 7.529394 3.951967 8.880881 2.603134 10.074116 2.095669 11.409794 2.142355 13.719507 2.839876 14.805881 6.429155 6.751765 4.869930 5.281965 7.438133 7.709015 4.035913 4.522339 8.933270 9.178177 2.249877 3.128428 10.158016 10.063091 0.000000 15.026731 2.897038 11.685843 3.234755 12.337208 1.021969 6.318236 7.499092 4.982869 8.825158 3.908276 10.039297 2.606828 11.359200 2.096073 13.687716 2.143076 14.766779 2.824444 6.338837 6.701478 7.399476 7.723601 4.836145 5.312154 8.844970 9.121479 3.941745 4.488167 10.024929 10.160111 3.197306 2.237528 12.222643 0.000000 3.000610 16.866139 3.622776 13.294858 2.123221 14.064569 7.993821 6.868482 9.356122 5.496343 10.530444 4.498223 11.876375 3.241236 13.076688 1.106272 15.331546 2.168904 16.542889 7.848702 8.184773 6.915613 7.282119 9.384427 9.660374 5.277442 5.747029 10.427455 10.702119 4.484324 5.148246 12.075347 11.943187 2.534634 14.011578 0.000000 3.806585 16.595892 2.329387 12.621826 2.068622 13.656224 7.463036 6.401249 8.889923 4.933061 10.014911 4.038258 11.411187 2.519516 12.550174 1.107644 14.884600 2.156270 16.091194 7.461989 7.427341 6.725238 6.671477 9.121076 9.086271 4.929987 4.855613 10.016779 10.013860 4.459497 4.509173 11.531319 11.638521 2.989930 13.716987 1.794230 0.000000 16.642210 3.808035 12.574876 2.324314 13.691939 2.068099 7.455491 8.881708 6.394286 10.006865 4.925803 11.401313 4.034370 12.541229 2.515774 14.926472 1.107763 16.071867 2.158109 7.470926 7.404323 9.119187 9.070048 6.721639 6.660871 10.027724 9.987951 4.932302 4.837592 11.641673 11.510497 4.503852 4.461308 13.782677 2.990044 15.302335 14.741312 0.000000 16.887897 2.998837 13.121947 3.590595 14.008539 2.124815 7.898592 9.285693 6.816337 10.424460 5.421573 11.794673 4.486347 12.967447 3.222522 15.264703 1.106491 16.459926 2.167714 7.732317 8.062508 9.334709 9.616234 6.881645 7.263515 10.306807 10.566468 5.166694 5.651721 11.885440 12.014474 5.176642 4.494194 14.009017 2.549276 15.532385 15.169592 1.793027 0.000000 2.432900 18.597466 4.607071 14.856119 3.454110 15.781873 9.582292 8.323182 10.895254 7.008119 12.156895 5.767510 13.461641 4.457964 14.703816 2.193450 17.074719 1.100043 18.210940 9.664841 9.645074 8.473049 8.439012 11.007357 10.981138 7.115119 7.072515 12.227775 12.228095 5.909518 5.985404 13.490437 13.608113 3.849639 15.760617 2.509163 2.537494 16.992760 17.390196 0.000000 2.435067 17.405266 3.755188 13.677144 2.755405 14.628403 8.461567 7.119087 9.677952 5.946083 11.004185 4.590749 12.235818 3.486768 13.518345 2.197600 15.947635 1.099275 17.003869 8.722545 8.509269 7.317454 7.052612 9.825035 9.625903 6.306348 5.995658 11.211795 11.058618 4.834150 4.541533 12.153354 12.415770 3.137324 14.610452 3.102738 2.550980 15.865174 16.351514 1.817054 0.000000 17.440892 2.435106 13.785873 3.830679 14.713782 2.754277 8.532723 9.744210 7.175921 11.083210 6.002976 12.307335 4.627114 13.608407 3.530244 16.048407 2.198054 17.052056 1.099325 8.767317 8.620037 9.843498 9.723747 7.318287 7.150774 11.271459 11.171467 6.324010 6.102494 12.451145 12.246457 4.633569 4.799369 14.682508 3.112170 16.496586 15.973780 2.555364 3.102621 18.043728 16.756525 0.000000 18.627053 2.432640 14.851637 4.640092 15.809822 3.452846 9.586577 10.906465 8.336298 12.161274 7.012266 13.471177 5.784330 14.713442 4.475999 17.107896 2.192457 18.204900 1.099982 9.642951 9.664055 10.996470 11.023844 8.457562 8.492999 12.213196 12.242146 7.079595 7.100442 13.604259 13.522844 6.054610 5.890035 15.801856 3.838535 17.478306 17.003836 2.538799 2.507302 19.168137 17.982233 1.817171 0.000000 C13H24Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,18,19,16,17,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:12.3,13.3,18.1,19.1/rA:43ClClO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s3s5s12;s4s6s13;s5;s6;s1s16;s2s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1017752 0.0402531 0.0391626 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= 70594 LenC2= 9751 LenP2D= 29770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.43D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 217 217 217 217 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1688.27293214286 -1687.92448438457 0.348447758296 -1688.48867214362 -0.564187759051 -1688.53834781498 -0.049675671365 -1688.70695301002 -0.168605195037 -1688.72436917263 -0.017416162609 -1688.72629841862 -0.001929245996 -1688.72650143566 -0.000203017036 -1688.72654229615 -0.000040860491 -1688.72661518984 -0.000072893686 -1688.72661486387 0.000000325964 -1688.72661549219 -0.000000628315 -1688.72661560797 -0.000000115780 -1688.72661571081 -0.000000102846 -1688.72661571399 -0.000000003176 -1688.72661571402 -0.000000000032 -1688.72661571403 -0.000000000010 -1688.72661571 17 1.682242931997e+03 -6.907133342832e+03 2.071601639919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713678. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.52D+02 4.70D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 9.74D+01 1.61D+00. 129 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.72D-01 3.83D-02. 129 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.32D-04 1.40D-03. 63 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.32D-08 9.56D-06. 5 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 8.10D-13 8.72D-08. 1 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.18D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.743 -0.683 177.941 1.124 3.230 126.633 274.783 -1.883 360.011 2.724 22.872 212.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2549S 2017-12-18T23:33:27.000+01:00 -100.69594 -100.69561 -18.73263 -18.73217 -14.03216 -14.03212 -10.00272 -10.00242 -9.96846 -9.96803 -9.95229 -9.95216 -9.90969 -9.90943 -9.89309 -9.89247 -9.89166 -9.89157 -9.88889 -9.17461 -9.17428 -7.00009 -6.99977 -6.98708 -6.98674 -6.98657 -6.98624 -0.94635 -0.94597 -0.85141 -0.85129 -0.77477 -0.77450 -0.73650 -0.72116 -0.69732 -0.68459 -0.66906 -0.63208 -0.59497 -0.57836 -0.55787 -0.54040 -0.53499 -0.51953 -0.51670 -0.47064 -0.46866 -0.43884 -0.43693 -0.42818 -0.41873 -0.41695 -0.41279 -0.40366 -0.40009 -0.39321 -0.37700 -0.37637 -0.37369 -0.35744 -0.35437 -0.34817 -0.34539 -0.33445 -0.33227 -0.33031 -0.31857 -0.31555 -0.29942 -0.29706 -0.28434 -0.28201 -0.27629 -0.27342 -0.26647 -0.26610 -0.26194 -0.26162 -0.22274 -0.22243 -0.20443 -0.20371 -0.03995 -0.03942 -0.02419 -0.02354 0.05553 0.05590 0.08233 0.08505 0.09324 0.09387 0.09533 0.09597 0.10170 0.11510 0.11829 0.11956 0.12541 0.13458 0.14144 0.14361 0.14611 0.15629 0.15790 0.15887 0.16222 0.17016 0.17481 0.17644 0.17731 0.18290 0.18786 0.18890 0.19035 0.20000 0.20093 0.21310 0.22265 0.22496 0.22997 0.23389 0.24507 0.24819 0.25107 0.25181 0.26241 0.26576 0.27433 0.28188 0.28778 0.29410 0.29666 0.30407 0.30416 0.31101 0.31327 0.32901 0.33962 0.34134 0.35423 0.36301 0.37654 0.37908 0.38999 0.39263 0.39637 0.40650 0.41757 0.43150 0.44517 0.45539 0.45752 0.47001 0.47099 0.47292 0.48172 0.50127 0.50521 0.51567 0.51696 0.52638 0.54340 0.56207 0.58515 0.58881 0.61001 0.61085 0.63104 0.66018 0.66447 0.69136 0.69853 0.69960 0.71453 0.72119 0.74069 0.77595 0.77889 0.80358 0.81759 0.82923 0.83589 0.84045 0.85631 0.86213 0.86568 0.88244 0.89926 0.92613 0.93243 0.94611 0.94791 0.95269 0.97335 0.97597 0.99103 1.00709 1.01000 1.02119 1.02467 1.03182 1.05613 1.08195 1.08505 1.09906 1.10708 1.11707 1.12366 1.14914 1.15504 1.17186 1.17292 1.19102 1.19607 1.21654 1.22269 1.25761 1.29345 1.34303 1.39403 1.39710 1.43092 1.53337 1.68799 1.69142 5.89387 5.89405 5.90426 5.90435 5.91694 5.91699 8.63268 8.63298 22.41254 22.45805 22.46978 22.47011 22.53297 22.57453 22.58872 22.58896 22.61123 22.64391 22.66794 22.68150 22.68825 31.47056 31.47218 41.55754 41.55904 217.50325 217.50356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.082757 -0.082439 -0.274679 -0.275454 -0.367574 -0.367335 -0.386012 -0.366170 -0.365819 -0.372461 -0.373889 -0.538463 -0.535622 0.248455 0.246533 -0.330736 -0.326138 -0.554663 -0.557282 0.195002 0.203445 0.188321 0.190243 0.188467 0.191045 0.202773 0.240841 0.201945 0.241599 0.209771 0.233186 0.232033 0.207921 0.309357 0.309171 0.244853 0.265957 0.266276 0.244829 0.268235 0.279705 0.279090 0.268440 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 Cl Cl O O N N C C C C C C C C C C C C C -0.082757 -0.082439 -0.274679 -0.275454 -0.058217 -0.058164 0.012435 0.012394 0.013693 0.071154 0.069656 -0.095506 -0.095668 0.248455 0.246533 0.180073 0.184967 -0.006723 -0.009753 0.00000 -5.34507819e-03 1.06036370e+00 3.24224275e-01 2.39743211e+02 -6.82682683e-01 1.77941370e+02 1.12434644e+00 3.22952032e+00 1.26632598e+02 -15.7727 -3.8384 -0.0015 -0.0011 0.0011 2.4661 6.3076 8.4895 14.3023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5810 8.0132 13.2938 25.4620 26.5507 34.9827 42.6314 46.3192 57.9988 76.9419 83.7110 106.8137 122.9508 127.6068 129.4240 143.2926 147.8832 202.6241 211.6298 253.1602 284.0554 301.2590 312.9233 367.7274 403.6506 426.0706 436.3821 485.0054 491.8181 574.8467 579.1386 598.1678 600.5540 608.1092 614.3666 698.3971 705.3547 721.1251 732.8048 762.3714 807.6723 817.0209 826.0410 894.1644 912.0787 916.6886 974.2759 982.4553 987.4463 998.7133 1008.2934 1024.5922 1032.1150 1055.0854 1073.5690 1078.6635 1081.9972 1087.7930 1091.4935 1126.7070 1129.5332 1165.1226 1166.4284 1195.0302 1200.1747 1217.4226 1218.6213 1233.7378 1235.3871 1255.4612 1257.3598 1278.3970 1286.9024 1288.3933 1292.4976 1295.7183 1298.9385 1313.5846 1333.7481 1349.7603 1357.4315 1357.9329 1365.0811 1366.5659 1440.5298 1441.1579 1443.2116 1445.3633 1445.8006 1448.4331 1462.6894 1463.0804 1471.3248 1479.9258 1480.9183 1481.5465 1488.2375 1615.3055 1616.3053 2946.6292 2949.4580 2961.9000 2969.0203 2971.4288 2981.8511 2982.7293 2988.7093 2990.7335 2992.7817 2996.8042 3020.6701 3023.3549 3029.6200 3048.1178 3050.7223 3058.6329 3061.2460 3065.5742 3065.7579 3153.6642 3153.8696 3547.0422 3547.5480 3.3261 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