Gaussian 09 GINC-KIMIK2030 CBGUSER 000247663 EM64L-G09RevD.01 25-Jan-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 311.0786999999998 0 1 AuxInfo=1/0/N:10,11,15,17,8,20,21,18,19,13,12,14,9,16,7,1,2,5,6,3,4/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:41ClClOO1NNCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s10;s9s11;s9;s6s13;s12;s3s4s7;s14s15;s6;s6;s1s18;s2s19;s8;s8;s10;s10;s11;s11;s13;s15;s5;s5;s17;s18;s18;s19;s19;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27896.inp" -scrdir="/scratch/" chk=000247663.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 000247663 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 18 18 18 19 19 19 20 20 21 21 20 21 16 37 16 7 30 31 14 18 19 8 9 16 10 22 23 12 13 11 24 25 12 26 27 15 14 28 17 17 29 32 20 33 34 21 35 36 38 39 40 41 1.7923 1.7868 1.3678 0.9971 1.2096 1.4807 1.016 1.0173 1.4312 1.4912 1.4864 1.5452 1.5276 1.5588 1.5302 1.1111 1.1058 1.4043 1.4004 1.5325 1.1052 1.1114 1.5032 1.1116 1.1095 1.4057 1.4091 1.0922 1.4122 1.3907 1.091 1.0887 1.5322 1.1136 1.115 1.5325 1.1147 1.1185 1.1062 1.1068 1.105 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 30 14 14 18 5 5 5 8 8 9 7 7 7 10 10 22 7 7 12 8 8 8 11 11 24 10 10 10 12 12 26 9 9 11 9 9 14 6 6 13 12 12 17 3 3 4 14 14 15 6 6 6 20 20 33 6 6 6 21 21 35 1 1 1 18 18 38 2 2 2 19 19 40 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 37 30 31 31 18 19 19 8 9 16 9 16 16 10 22 23 22 23 23 12 13 13 11 24 25 24 25 25 12 26 27 26 27 27 11 15 15 14 28 28 13 17 17 17 29 29 4 7 7 15 32 32 20 33 34 33 34 34 21 35 36 35 36 36 18 38 39 38 39 39 19 40 41 40 41 41 112.6583 112.1528 112.1835 108.1575 117.9328 117.1337 113.8119 109.4509 108.5277 109.7987 112.8402 108.2834 107.9045 109.8714 109.4585 110.5437 110.1677 110.4006 106.3401 121.0169 118.5165 120.447 110.3741 110.3146 109.4915 110.3252 109.8241 106.4315 112.7245 109.8665 109.3438 108.6259 110.2227 105.824 122.6015 118.5407 118.8476 120.7227 119.8201 119.447 119.2955 121.7511 118.7669 121.5306 119.4249 119.0445 120.1223 112.566 127.311 119.9908 120.9355 119.0737 107.2992 110.8691 112.7346 109.7529 110.5295 105.6702 113.0604 108.6518 108.5967 110.6889 110.0997 105.4362 107.8983 108.2112 108.1731 112.0511 112.4138 107.9492 108.1851 107.9127 108.0333 112.5651 111.918 108.0603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 37 37 30 30 30 31 31 31 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 5 5 5 9 9 9 16 16 16 5 5 8 8 16 16 5 5 8 8 9 9 7 7 7 22 22 22 23 23 23 7 7 13 13 7 7 12 12 8 8 8 24 24 24 25 25 25 10 10 26 26 27 27 9 9 11 11 9 9 28 28 6 6 13 13 12 12 29 29 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 7 7 7 7 7 7 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 4 7 8 9 16 8 9 16 13 17 13 17 20 33 34 20 33 34 21 35 36 21 35 36 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 3 4 3 4 3 4 11 24 25 11 24 25 11 24 25 11 15 11 15 14 28 14 28 12 26 27 12 26 27 12 26 27 9 15 9 15 9 15 17 29 17 29 6 17 6 17 15 32 15 32 14 32 14 32 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 1.062 -179.2172 -66.1561 170.3044 52.5778 171.8807 48.3412 -69.3854 -176.2756 8.75 -34.5366 150.489 -91.4989 148.6619 30.4221 125.5409 5.7017 -112.5381 -66.7112 169.9931 55.7901 76.5616 -46.7341 -160.937 -73.9086 164.9937 48.1828 47.0494 -74.0482 169.1409 166.4218 45.3241 -71.4868 103.9548 -74.4435 -17.5274 164.0743 -137.1187 44.483 -163.8319 15.8645 -44.381 135.3154 78.0545 -102.2491 -63.4902 174.3292 57.5214 57.1804 -65.0003 178.1919 174.3334 52.1527 -64.6551 3.0186 -178.1601 -178.6139 0.2073 178.5082 -0.3234 0.1004 -178.7312 48.3259 -72.9735 171.2964 170.5003 49.2009 -66.5292 -72.4872 166.2135 50.4834 -18.4837 162.6985 103.5183 -75.2995 -140.9623 40.2198 -0.414 179.6777 178.4523 -1.4559 -175.3345 -0.2093 3.5015 178.6267 175.0078 -4.9344 0.0076 -179.9345 0.308 -179.7487 -179.7834 0.1599 178.6344 -62.343 59.4423 -60.8164 58.2062 179.9915 55.3461 174.3688 -63.8459 -178.8118 -59.6629 62.2801 -56.6492 62.4997 -175.5573 59.5288 178.6777 -59.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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= 15225 NPrTT= 75190 LenC2= 13142 LenP2D= 41080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00154 0.00230 0.00341 0.00365 0.00435 0.00584 0.00656 0.00867 0.01080 0.01299 0.01578 0.01900 0.01934 0.02019 0.02083 0.02100 0.02116 0.02447 0.02511 0.02833 0.03011 0.03117 0.04278 0.04364 0.04557 0.04720 0.04858 0.04990 0.05038 0.05369 0.05416 0.05458 0.05474 0.05718 0.05784 0.05948 0.06319 0.07429 0.07826 0.07862 0.08054 0.08959 0.09352 0.09426 0.09579 0.11853 0.12490 0.12798 0.13038 0.15206 0.15711 0.15826 0.16003 0.16013 0.16046 0.16100 0.16144 0.16190 0.16217 0.16780 0.18409 0.19576 0.21860 0.22136 0.22279 0.22478 0.22948 0.23315 0.23735 0.24518 0.24832 0.25097 0.25926 0.26443 0.26952 0.27528 0.28082 0.28376 0.28656 0.29369 0.29511 0.30382 0.31432 0.31932 0.32164 0.32302 0.32428 0.32446 0.32588 0.32657 0.32696 0.32884 0.32990 0.33024 0.33101 0.33120 0.33153 0.33255 0.34534 0.34646 0.34701 0.35003 0.35365 0.39816 0.40246 0.42768 0.43349 0.44573 0.44923 0.44952 0.45556 0.47372 0.48354 0.51108 0.54040 0.93031 RFO step: Lambda=-7.06012786D-10. 1 2 0.00014821 0.00000001 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.57694 3.57415 2.64554 1.88268 2.36614 2.79028 1.94130 1.93756 2.67871 2.78109 2.78075 2.95427 2.91699 2.94095 2.90877 2.08934 2.09125 2.68016 2.67495 2.91347 2.09033 2.08882 2.87941 2.09937 2.09180 2.67600 2.68935 2.07137 2.69816 2.65611 2.07372 2.06733 2.91160 2.08693 2.08709 2.91250 2.08715 2.08726 2.07900 2.07749 2.07921 2.07757 1.90531 1.97149 1.97982 1.94602 2.11535 2.12092 2.04662 1.90093 1.88888 1.93032 1.94894 1.87339 1.92168 1.92118 1.91370 1.88943 1.92318 1.93103 1.88463 2.11822 2.05856 2.10538 1.91626 1.92015 1.89252 1.92075 1.92701 1.88675 1.96021 1.90282 1.92794 1.90356 1.91223 1.85385 2.13666 2.04609 2.10042 2.12919 2.05755 2.09629 2.12129 2.11811 2.04379 2.14065 2.07353 2.06897 2.12153 1.97082 2.19002 2.10124 2.11336 2.06858 1.93441 1.90745 1.93920 1.90259 1.91926 1.85907 1.93500 1.90665 1.94021 1.90301 1.91849 1.85857 1.90909 1.84715 1.84818 1.95914 1.96421 1.92883 1.91054 1.84659 1.84971 1.95783 1.96332 1.92884 0.00153 3.10221 -1.30486 2.85633 0.74994 2.74208 0.62008 -1.48631 -3.09956 0.04206 0.01560 -3.12597 -1.47749 2.70848 0.66198 1.68944 -0.40777 -2.45427 -1.46063 2.72497 0.67897 1.65553 -0.44205 -2.48805 -1.24156 2.92322 0.87111 0.84347 -1.27495 2.95614 2.95117 0.83275 -1.21935 1.77800 -1.31518 -0.31413 2.87588 -2.39343 0.79658 -3.13933 -0.04055 -1.06772 2.03106 1.05712 -2.12729 -1.14244 3.02436 0.96427 0.97030 -1.14608 3.07701 3.05318 0.93679 -1.12329 0.05965 -3.08901 -3.13165 0.00287 3.09472 -0.06592 0.00118 3.12372 0.86207 -1.24971 3.00264 2.97809 0.86631 -1.16452 -1.22366 2.94774 0.91691 -0.33340 2.81548 1.77796 -1.35635 -2.48281 0.66606 -0.00023 3.13186 3.13445 -0.01665 3.13398 -0.00764 0.01185 -3.12976 -3.13148 0.01430 0.01013 -3.12727 -0.00648 3.13103 -3.13860 -0.00108 3.12371 -1.11468 1.07455 -1.05937 0.98542 -3.10853 0.97270 3.01750 -1.07646 -3.14009 -1.09585 1.09164 -1.04034 1.00390 -3.09180 0.99093 3.03517 -1.06053 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00010 0.00018 0.00021 0.00018 0.00021 0.00019 0.00023 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00010 -0.00007 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00006 0.00002 0.00009 0.00005 0.00004 0.00005 0.00004 0.00005 -0.00005 -0.00003 -0.00006 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 3.57695 3.57415 2.64555 1.88268 2.36613 2.79027 1.94130 1.93757 2.67871 2.78111 2.78075 2.95427 2.91700 2.94096 2.90877 2.08934 2.09125 2.68015 2.67495 2.91347 2.09033 2.08882 2.87941 2.09937 2.09181 2.67600 2.68936 2.07137 2.69816 2.65611 2.07372 2.06733 2.91159 2.08692 2.08709 2.91249 2.08715 2.08726 2.07900 2.07749 2.07921 2.07757 1.90532 1.97146 1.97979 1.94598 2.11536 2.12093 2.04661 1.90091 1.88886 1.93034 1.94895 1.87342 1.92166 1.92118 1.91370 1.88943 1.92318 1.93103 1.88464 2.11823 2.05854 2.10539 1.91626 1.92015 1.89252 1.92075 1.92701 1.88675 1.96020 1.90282 1.92793 1.90357 1.91223 1.85385 2.13665 2.04609 2.10042 2.12919 2.05756 2.09628 2.12129 2.11811 2.04378 2.14064 2.07353 2.06897 2.12153 1.97081 2.19004 2.10124 2.11336 2.06857 1.93439 1.90746 1.93920 1.90259 1.91927 1.85907 1.93502 1.90665 1.94020 1.90301 1.91848 1.85856 1.90909 1.84714 1.84818 1.95914 1.96421 1.92884 1.91053 1.84659 1.84971 1.95784 1.96332 1.92884 0.00151 3.10223 -1.30473 2.85647 0.75010 2.74232 0.62033 -1.48604 -3.09948 0.04213 0.01563 -3.12595 -1.47756 2.70843 0.66192 1.68944 -0.40777 -2.45428 -1.46064 2.72495 0.67896 1.65547 -0.44213 -2.48812 -1.24159 2.92319 0.87108 0.84340 -1.27501 2.95607 2.95110 0.83269 -1.21941 1.77805 -1.31509 -0.31404 2.87600 -2.39337 0.79668 -3.13915 -0.04033 -1.06755 2.03127 1.05731 -2.12706 -1.14245 3.02435 0.96426 0.97029 -1.14609 3.07701 3.05318 0.93679 -1.12330 0.05959 -3.08904 -3.13175 0.00281 3.09470 -0.06594 0.00119 3.12373 0.86212 -1.24968 3.00268 2.97814 0.86635 -1.16449 -1.22362 2.94777 0.91694 -0.33341 2.81544 1.77796 -1.35638 -2.48281 0.66604 -0.00017 3.13188 3.13454 -0.01660 3.13402 -0.00759 0.01190 -3.12971 -3.13153 0.01427 0.01007 -3.12731 -0.00648 3.13101 -3.13856 -0.00107 3.12370 -1.11469 1.07454 -1.05938 0.98541 -3.10854 0.97269 3.01749 -1.07647 -3.14007 -1.09583 1.09166 -1.04031 1.00393 -3.09176 0.99095 3.03519 -1.06050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000687 0.000148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762404e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 18 18 18 19 19 19 20 20 21 21 20 21 16 37 16 7 30 31 14 18 19 8 9 16 10 22 23 12 13 11 24 25 12 26 27 15 14 28 17 17 29 32 20 33 34 21 35 36 38 39 40 41 1.8928 1.8914 1.4 0.9963 1.2521 1.4766 1.0273 1.0253 1.4175 1.4717 1.4715 1.5633 1.5436 1.5563 1.5393 1.1056 1.1066 1.4183 1.4155 1.5417 1.1062 1.1054 1.5237 1.1109 1.1069 1.4161 1.4231 1.0961 1.4278 1.4056 1.0974 1.094 1.5408 1.1044 1.1044 1.5412 1.1045 1.1045 1.1002 1.0994 1.1003 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 30 14 14 18 5 5 5 8 8 9 7 7 7 10 10 22 7 7 12 8 8 8 11 11 24 10 10 10 12 12 26 9 9 11 9 9 14 6 6 13 12 12 17 3 3 4 14 14 15 6 6 6 20 20 33 6 6 6 21 21 35 1 1 1 18 18 38 2 2 2 19 19 40 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 37 30 31 31 18 19 19 8 9 16 9 16 16 10 22 23 22 23 23 12 13 13 11 24 25 24 25 25 12 26 27 26 27 27 11 15 15 14 28 28 13 17 17 17 29 29 4 7 7 15 32 32 20 33 34 33 34 34 21 35 36 35 36 36 18 38 39 38 39 39 19 40 41 40 41 41 109.1664 112.9578 113.4355 111.4988 121.2009 121.52 117.2627 108.9155 108.2247 110.599 111.666 107.3376 110.1041 110.0756 109.6471 108.2565 110.1901 110.6396 107.9816 121.365 117.9465 120.6296 109.7939 110.0163 108.4332 110.051 110.4098 108.1028 112.3119 109.0234 110.4629 109.0661 109.5626 106.218 122.4215 117.2323 120.345 121.9935 117.8892 120.1083 121.5409 121.3587 117.1004 122.65 118.8044 118.5434 121.555 112.9196 125.4791 120.392 121.0868 118.5208 110.8335 109.2889 111.108 109.0106 109.9656 106.5167 110.8675 109.2431 111.1661 109.0344 109.9211 106.4881 109.3828 105.8336 105.893 112.2505 112.5412 110.5141 109.4657 105.8021 105.9804 112.1756 112.4899 110.5146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 37 37 30 30 30 31 31 31 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 5 5 5 9 9 9 16 16 16 5 5 8 8 16 16 5 5 8 8 9 9 7 7 7 22 22 22 23 23 23 7 7 13 13 7 7 12 12 8 8 8 24 24 24 25 25 25 10 10 26 26 27 27 9 9 11 11 9 9 28 28 6 6 13 13 12 12 29 29 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 3 3 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 7 7 7 7 7 7 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 7 8 9 16 8 9 16 13 17 13 17 20 33 34 20 33 34 21 35 36 21 35 36 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 3 4 3 4 3 4 11 24 25 11 24 25 11 24 25 11 15 11 15 14 28 14 28 12 26 27 12 26 27 12 26 27 9 15 9 15 9 15 17 29 17 29 6 17 6 17 15 32 15 32 14 32 14 32 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 0.0876 177.7436 -74.763 163.6554 42.9683 157.1095 35.528 -85.1592 -177.5916 2.4097 0.8941 -179.1046 -84.6542 155.1845 37.9284 96.798 -23.3633 -140.6194 -83.6881 156.1293 38.9021 94.8548 -25.3278 -142.555 -71.1359 167.488 49.9111 48.3271 -73.049 169.3741 169.0894 47.7133 -69.8635 101.8718 -75.354 -17.9986 164.7756 -137.1335 45.6406 -179.8702 -2.3232 -61.1761 116.371 60.5683 -121.8846 -65.4573 173.2829 55.2485 55.5941 -65.6658 176.2998 174.9342 53.6744 -64.36 3.4177 -176.9872 -179.4304 0.1647 177.3147 -3.7769 0.0675 178.976 49.3931 -71.6032 172.0387 170.6321 49.6358 -66.7224 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0786999999998 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311.0786999999998 AuxInfo=1/0/N:10,11,15,17,8,20,21,18,19,13,12,14,9,16,7,1,2,5,6,3,4/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:41ClClOO1NNCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s10;s9s11;s9;s6s13;s12;s3s4s7;s14s15;s6;s6;s1s18;s2s19;s8;s8;s10;s10;s11;s11;s13;s15;s5;s5;s17;s18;s18;s19;s19;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380731 0.000000 9.354620 5.686917 0.000000 9.766710 5.236681 2.315665 0.000000 8.965739 6.722852 3.742574 2.826262 0.000000 4.152113 4.152242 5.358440 5.668002 5.411433 0.000000 8.746104 6.415736 2.465538 2.500356 1.476553 5.012743 0.000000 9.854028 7.836246 2.936925 3.489229 2.474031 6.313670 1.563335 0.000000 7.321210 6.067748 2.975683 3.552254 2.447150 3.781061 1.543604 2.570717 0.000000 9.658390 8.813090 4.276060 4.865800 3.056487 6.600584 2.542703 1.539255 2.911056 0.000000 8.556136 8.584482 4.440080 5.475105 3.821730 5.832937 3.039799 2.520624 2.578860 1.541744 0.000000 7.224751 7.226439 3.920798 4.870122 3.414619 4.309651 2.583253 2.899043 1.418279 2.546062 1.523721 0.000000 6.324780 4.831398 3.354393 3.661876 3.125070 2.478960 2.536613 3.864203 1.415521 4.315301 3.874450 2.461890 0.000000 4.960103 4.968263 4.502305 5.029636 4.403395 1.417515 3.869543 5.043299 2.482677 5.222389 4.415485 2.892158 1.423144 0.000000 6.045602 7.296034 4.905813 5.936461 4.574036 3.760944 3.856466 4.309434 2.419685 3.848086 2.550917 1.416080 2.787767 2.458616 0.000000 9.227969 5.557018 1.399961 1.252107 2.493825 5.186107 1.556282 2.513184 2.540902 3.878831 4.330544 3.759102 2.943165 4.316290 4.873846 0.000000 4.801728 6.328572 5.161726 6.020888 4.984309 2.480818 4.366033 5.196337 2.824452 5.001534 3.861371 2.475580 2.432137 1.427803 1.405553 5.113047 0.000000 2.809360 4.998218 6.648997 7.126156 6.766804 1.471692 6.352983 7.553851 4.999526 7.675530 6.709155 5.228019 3.828658 2.517268 4.328869 6.596848 2.923664 0.000000 5.019237 2.809880 5.358359 5.229025 5.485261 1.471511 5.233644 6.689591 4.346919 7.236549 6.725318 5.229356 2.931629 2.521049 4.979556 5.066466 3.834379 2.513012 0.000000 1.892834 6.015366 7.720918 7.949795 7.129967 2.480460 6.981488 8.181442 5.628661 8.092043 7.145211 5.730331 4.563689 3.286775 4.747275 7.460672 3.436149 1.540751 3.389201 0.000000 6.010426 1.891357 4.873830 5.012390 5.992262 2.481216 5.465775 6.833154 4.748233 7.615838 7.135170 5.708564 3.442802 3.282959 5.586304 4.897637 4.554993 3.371262 1.541226 4.602415 0.000000 10.060817 7.879371 2.494762 3.732235 3.420712 6.484363 2.197443 1.105634 2.923357 2.183225 2.729098 3.133590 4.138512 5.232371 4.443778 2.638948 5.332619 7.672445 6.892119 8.465249 6.822248 0.000000 10.798423 8.305415 3.405974 3.460178 2.621194 7.171676 2.180053 1.106644 3.503697 2.189710 3.489883 3.958437 4.693326 5.965925 5.374000 2.805589 6.225009 8.474855 7.394541 9.072567 7.508784 1.789561 0.000000 10.627462 9.824204 4.955731 5.641906 3.987339 7.660976 3.506014 2.181393 3.976458 1.106154 2.184027 3.493519 5.389668 6.269469 4.704968 4.686586 5.950791 8.698352 8.318171 9.117091 8.638726 2.560425 2.490818 0.000000 9.565632 8.908018 4.885375 5.005833 2.660349 6.634477 2.717139 2.160345 3.117282 1.105356 2.188010 2.888804 4.404031 5.308078 4.097080 4.194548 5.150183 7.720973 7.221360 7.953194 7.787252 3.082663 2.534845 1.790314 0.000000 8.988732 8.895751 4.389399 5.831015 4.629365 6.272570 3.593764 2.849859 3.171690 2.174336 1.110937 2.159123 4.404918 4.883443 2.969912 4.614267 4.266154 7.083576 7.189426 7.679427 7.402400 2.614199 3.814716 2.445773 3.090733 0.000000 8.522250 9.375946 5.533200 6.461725 4.507975 6.280956 3.976394 3.485777 3.397625 2.189874 1.106935 2.162532 4.571209 4.888842 2.718063 5.359543 4.092686 6.997520 7.298893 7.234853 7.862859 3.782786 4.346549 2.574943 2.489429 1.773810 0.000000 6.788132 3.997922 3.198887 2.979816 3.080320 2.726949 2.681950 4.180142 2.157945 4.910989 4.735322 3.437907 1.096120 2.189031 3.883376 2.603710 3.436192 4.193001 2.581743 4.975862 2.937359 4.476014 4.821633 5.973941 4.945438 5.252222 5.504753 0.000000 6.266574 8.319531 5.785723 6.941155 5.443138 4.635455 4.746163 4.937321 3.415847 4.203246 2.737575 2.169553 3.885050 3.443112 1.097368 5.834488 2.157266 4.950178 5.946922 5.228122 6.560858 5.016910 5.997663 4.879147 4.483358 3.001839 2.528277 4.980734 0.000000 9.858341 6.965291 3.963129 2.568655 1.027289 6.204971 2.102102 2.833775 3.357933 3.634254 4.634275 4.368505 3.957034 5.293704 5.574091 2.622962 5.968024 7.606210 6.091238 7.997308 6.484679 3.749024 2.572421 4.399708 3.246684 5.364019 5.349456 3.696053 6.439693 0.000000 8.230126 6.178295 4.197014 3.130790 1.025315 4.772379 2.106113 3.369430 2.528391 3.805416 4.292757 3.575824 2.766878 3.922551 4.489538 2.947868 4.644558 6.114288 4.774947 6.367331 5.471759 4.244941 3.634492 4.809893 3.317126 5.167717 4.878280 2.632147 5.418405 1.696650 0.000000 3.965962 6.795859 6.159532 7.063941 6.035947 2.744047 5.459381 6.249507 3.917618 5.954121 4.705154 3.447295 3.439640 2.201919 2.154244 6.178527 1.093983 2.591038 4.210892 2.933243 4.977242 6.348504 7.290954 6.851489 6.087940 5.036129 4.765839 4.366682 2.452257 7.025651 5.638519 0.000000 2.974508 4.577806 7.118618 7.544520 7.515840 2.111689 7.088711 8.346417 5.826014 8.598789 7.676392 6.181509 4.559837 3.385269 5.348881 7.129822 3.953908 1.104353 2.568471 2.168418 3.145843 8.412043 9.233523 9.628253 8.671249 7.998551 8.029456 4.720940 5.986040 8.284662 6.841789 3.630589 0.000000 2.942937 5.702367 6.679742 7.495229 7.108559 2.134564 6.513977 7.547085 5.066647 7.580265 6.450266 5.049536 4.088350 2.709332 3.983745 6.810972 2.652388 1.104440 3.365318 2.180777 3.933703 7.549873 8.542075 8.537028 7.744599 6.688055 6.695446 4.641913 4.439497 7.998043 6.576954 2.071238 1.769997 0.000000 4.615263 2.965762 6.444364 6.183926 6.387620 2.111039 6.265252 7.741183 5.371121 8.232556 7.697205 6.188867 3.961789 3.389818 5.812568 6.116686 4.566553 2.575093 1.104471 3.169994 2.169230 7.981299 8.427295 9.324244 8.147727 8.195632 8.195038 3.620455 6.713096 6.968344 5.591130 4.741130 2.312264 3.590780 0.000000 5.741771 2.953069 5.084997 4.535720 4.686311 2.135193 4.664307 6.195296 4.008855 6.791507 6.494350 5.065172 2.668059 2.720897 5.060649 4.525139 4.107369 3.374354 1.104528 3.969487 2.180692 6.536278 6.788066 7.884968 6.663601 7.071691 7.091330 2.062481 6.090379 5.213230 3.906356 4.670652 3.589972 4.231638 1.769832 0.000000 9.863610 5.429548 0.996273 2.385625 4.456448 5.809078 3.328586 3.814229 3.885300 5.220494 5.430793 4.887417 4.045318 5.143875 5.801103 1.966793 5.927078 7.092472 5.603515 8.249492 4.883823 3.339433 4.110234 5.848502 5.810958 5.331769 6.526091 3.683630 6.695556 4.519314 4.860177 6.882999 7.428161 7.165881 6.645398 5.354063 0.000000 2.435062 5.735666 8.035829 7.958025 7.183446 2.801612 7.217832 8.529906 6.004362 8.520887 7.731166 6.298147 4.849502 3.766209 5.481014 7.631229 4.201910 2.206346 3.257754 1.100159 4.610822 8.900989 9.335814 9.581189 8.280219 8.351867 7.856966 5.058888 6.059483 7.972667 6.321176 3.885079 2.514158 3.108339 2.771827 3.688601 8.509061 0.000000 2.435385 6.667586 7.605691 7.858116 6.675912 2.787681 6.583809 7.678423 5.199742 7.412299 6.440158 5.117127 4.346461 3.113558 4.087746 7.278641 2.942864 2.209337 3.897794 1.099363 5.177298 8.029105 8.580142 8.405922 7.216601 7.042300 6.407672 4.931223 4.470640 7.597433 5.951466 2.435989 3.103497 2.565299 3.897924 4.278315 8.244456 1.807385 0.000000 5.707412 2.433354 5.552645 5.982563 6.955293 2.793067 6.319673 7.601205 5.465748 8.322236 7.685354 6.252755 4.192559 3.745124 5.937810 5.773396 4.815965 3.222276 2.205924 4.589799 1.100272 7.488178 8.345575 9.319889 8.564721 7.852816 8.372893 3.879318 6.813551 7.497061 6.457593 5.035570 2.735251 3.630045 2.520498 3.108512 5.534178 4.713665 5.297317 0.000000 6.662145 2.435335 3.817401 4.210205 5.397209 2.795433 4.682785 5.960810 4.078833 6.845866 6.424133 5.088537 2.948683 3.113730 5.156265 3.988334 4.343809 3.887070 2.209158 5.181203 1.099404 5.857507 6.631779 7.824182 7.121668 6.608767 7.245541 2.441279 6.155003 5.866631 5.041345 4.938917 3.883006 4.249095 3.103552 2.558626 3.816045 5.322445 5.582507 1.807516 0.000000 0.2992459 0.1552236 0.1096526 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 15225 NPrTT= 75190 LenC2= 13053 LenP2D= 40715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1762.00594761108 -1762.04490788177 -0.038960270684 -1762.31072653044 -0.265818648676 -1762.11726462159 0.193461908851 -1762.38172066999 -0.264456048395 -1762.39225263476 -0.010531964768 -1762.39351173106 -0.001259096306 -1762.39371157313 -0.000199842071 -1762.39371494610 -0.000003372965 -1762.39393343269 -0.000218486589 -1762.39393358645 -0.000000153765 -1762.39393376371 -0.000000177257 -1762.39393405740 -0.000000293692 -1762.39393410944 -0.000000052035 -1762.39393411183 -0.000000002395 -1762.39393411189 -0.000000000064 -1762.39393411189 0.000000000005 -1762.39393411 17 1.756469778205e+03 -8.120561638240e+03 2.616369846416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41787362e-01 -1.75908351e-01 4.77446485e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031994846 -0.019957061 0.007808556 -0.001476980 0.038162552 0.002807280 0.006293309 -0.003725702 0.031814318 -0.015747437 0.049795684 -0.045741685 -0.001390787 -0.005342016 0.004882788 -0.007581841 0.006111024 0.019616759 0.006324582 0.011663955 -0.005396118 0.003355137 -0.002402927 0.006747417 0.005312177 0.002565687 0.000839886 0.005564667 -0.005517688 -0.006363118 0.008014507 -0.008004183 0.002888881 0.000882146 -0.008380740 0.003056491 -0.001007179 0.001733199 -0.001354219 -0.012360453 0.005318804 -0.009843481 0.002552338 -0.002013900 0.001326448 0.009209215 -0.040646876 0.021823022 -0.008492422 -0.001772306 0.000752996 0.006630619 0.003260711 -0.003396828 0.002674124 -0.003107545 -0.019327464 0.022072707 0.010215797 -0.011955303 0.004588636 -0.030694143 0.006331046 -0.001342425 -0.002011396 -0.004070519 -0.001207987 0.001724077 -0.002745971 0.000606726 -0.000055037 0.001723308 -0.000841829 0.002482347 0.002702258 0.001448312 0.000181324 -0.000407133 -0.001164943 0.001263857 0.000898445 0.002355507 0.001030525 -0.000357123 0.000839284 -0.003516429 0.001457215 0.011392405 0.004604662 -0.002738828 -0.009787835 -0.000927555 -0.003506199 -0.002004601 -0.002314941 0.000078929 0.005075161 -0.002421823 -0.003955759 -0.000782191 0.002081275 -0.004191798 0.004659745 -0.002076665 0.004267129 -0.007993817 0.000134877 0.006828547 -0.001126351 -0.001448061 -0.004553538 0.001068595 0.000280522 0.004645332 -0.001467589 0.003288998 0.002970393 0.000053882 0.000122332 -0.002899701 -0.003202268 0.000314784 -0.003462661 0.049795684 0.011208013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1762.41313773611 -1762.41334561265 -0.000207876544 -1762.41334544069 0.000000171965 -1762.41334650806 -0.000001067366 -1762.41357589281 -0.000229384754 -1762.41357267837 0.000003214438 -1762.41357677586 -0.000004097491 -1762.41357674182 0.000000034044 -1762.41357681639 -0.000000074569 -1762.41357681786 -0.000000001472 -1762.41357681807 -0.000000000215 -1762.41357681817 -0.000000000091 -1762.41357681812 0.000000000046 -1762.41357682 13 1.755675062450e+03 -8.061403167691e+03 2.587200719310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694274 -100.693200 -18.816265 -18.774251 -14.041298 -13.979551 -10.037817 -9.965124 -9.964609 -9.964497 -9.959145 -9.959046 -9.958171 -9.921353 -9.909327 -9.908540 -9.907824 -9.906797 -9.898514 -9.897615 -9.889284 -9.172871 -9.171797 -6.998531 -6.997491 -6.985109 -6.984850 -6.984035 -6.983736 -1.023042 -0.942218 -0.888642 -0.828013 -0.782452 -0.781701 -0.769741 -0.731622 -0.703930 -0.694009 -0.685858 -0.660916 -0.638600 -0.601691 -0.590302 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0.393626 0.402185 0.409189 0.413959 0.417372 0.420941 0.431379 0.447032 0.452042 0.453304 0.470243 0.475629 0.485781 0.488844 0.498776 0.512817 0.514865 0.530393 0.545935 0.551064 0.563881 0.571150 0.585179 0.599760 0.604174 0.618431 0.623150 0.632116 0.643093 0.665148 0.680914 0.692354 0.704103 0.708119 0.718430 0.721094 0.741490 0.762307 0.764441 0.767356 0.773982 0.788194 0.803694 0.817633 0.834896 0.853159 0.855238 0.881061 0.892272 0.900469 0.916189 0.924506 0.942353 0.953836 0.960530 0.980716 0.996831 0.997834 1.011853 1.018301 1.029864 1.032750 1.052546 1.080014 1.093134 1.096805 1.113680 1.120802 1.136753 1.144661 1.153041 1.171747 1.183280 1.207749 1.210656 1.237245 1.257352 1.289672 1.308711 1.377668 1.403552 1.452860 1.467669 1.491089 1.536739 1.555747 1.629728 1.744033 5.898226 5.899555 5.901186 5.904008 5.918431 5.919463 8.656201 8.668771 22.313300 22.471149 22.480517 22.483554 22.556812 22.571861 22.598404 22.605369 22.612764 22.640598 22.683503 22.705310 22.727860 22.764219 22.821804 31.518883 31.543652 41.465488 41.542949 217.529991 217.544355 137.017153 137.017150 29.115845 29.116916 22.047188 22.048202 15.955658 15.957632 15.958530 15.957636 15.958009 15.958122 15.956446 15.953180 15.953963 15.954003 15.952402 15.954017 15.956656 15.956888 15.957536 21.398431 21.398430 20.479978 20.479935 20.497422 20.497773 20.497415 20.497830 2.506162 2.850646 1.783368 1.670757 1.788281 2.213687 2.262812 1.530936 1.931962 1.806488 1.719458 1.664555 1.946746 1.701982 1.659007 1.611586 1.501072 1.556783 1.492819 1.339118 1.262884 1.298739 1.339138 1.287132 1.125375 1.240169 1.870157 1.346759 1.637969 1.422667 1.404998 1.390142 1.312856 1.384940 1.478895 1.814600 1.577827 1.455045 1.298722 1.411664 1.396160 1.917204 1.410073 1.200723 1.422576 1.349081 1.705305 1.940736 1.565349 2.040883 2.333645 2.291505 2.291378 1.704896 2.040137 1.540878 1.716152 1.621600 2.298387 1.601975 2.308904 2.083089 2.085793 1.500413 1.231039 1.139542 1.251006 1.477736 1.203481 1.491939 1.304576 1.327254 1.310726 1.502645 1.532298 1.315086 1.726416 1.241890 1.316049 1.255814 1.364044 1.460118 1.666929 1.317171 1.677064 1.234620 1.149872 1.358952 1.471828 1.492847 1.635730 1.268899 1.457624 1.349122 1.531309 1.638673 1.288640 1.498596 1.884983 1.572969 1.617272 1.663199 1.742823 1.950084 1.369449 1.551481 1.489954 1.416126 1.628073 1.741823 1.591184 1.747162 1.777168 1.858615 1.596858 2.244095 2.120086 1.915306 1.856324 2.164973 1.975953 2.050500 2.109749 1.904904 2.357798 2.115134 2.094279 2.539198 2.150739 2.028932 2.708786 2.447770 1.993356 2.204937 2.220467 2.140380 2.107941 1.982819 1.807562 2.216405 2.414839 2.169857 2.109055 2.808135 2.383129 3.043845 2.845717 2.724562 2.834049 2.266740 2.429506 2.667222 3.114041 3.191750 2.707106 2.737126 2.472167 2.535681 2.377204 2.314609 2.566569 2.498007 2.598767 2.839699 2.753081 2.631452 2.847517 2.875321 2.837650 2.729189 3.048276 3.005784 2.983912 2.979200 3.091579 2.979757 3.052987 3.093880 2.921245 2.866309 2.754482 2.826502 2.875137 2.740371 2.688968 2.761217 2.943592 2.879525 2.755858 2.762530 2.831648 2.750156 2.796116 2.955132 2.842974 2.781673 2.833650 2.946314 2.969594 3.145761 2.960713 3.042652 2.963040 3.195225 3.574314 4.027448 4.856913 5.200564 16.530158 16.522519 16.521310 16.527291 16.559858 16.563037 34.761957 34.768688 57.410061 57.407171 57.400906 57.406966 57.418330 57.378373 57.402032 57.411728 57.389156 57.408829 57.376808 57.395713 57.398602 57.400805 57.390897 80.071577 80.070456 105.853276 105.840307 561.713088 561.728842 1.755675062450D+03 PT10287.500S 2018-01-25T21:24:02.000+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 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.021316 -0.006358 -0.407910 -0.210495 -0.586020 -0.184072 0.050502 -0.490439 0.306334 -0.410343 -0.555632 0.277752 -0.568575 0.480547 -0.427177 0.078375 -0.412797 -0.374268 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97398 1.01232 1.08138 0.92889 1.78790 1.79834 1.80114 0.22892 0.22812 0.22791 0.72955 0.86228 0.89763 0.68718 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0.51115 0.19606 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062069 -0.057709 -0.405632 -0.228511 -0.614887 -0.182911 0.090029 -0.470157 0.277144 -0.407960 -0.549353 0.288669 -0.552122 0.467730 -0.427386 0.077183 -0.413373 -0.382939 -0.392007 -0.586454 -0.584051 0.228960 0.212463 0.204925 0.241099 0.222065 0.222538 0.248789 0.233055 0.282950 0.291678 0.234153 0.246975 0.248194 0.248378 0.248851 0.379810 0.268264 0.293193 0.267635 0.292787 0.00000 3.29976653e-01 -4.46632927e-01 4.38696885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8387 -1.1352 1.1151 1.7988 -145.6991 -152.1221 -136.2476 -5.4452 3.2283 1.8226 -1.0095 -7.4325 8.4420 -5.4452 3.2283 1.8226 298.9126 -129.3326 -2.5263 103.8890 25.7950 16.9248 54.2002 6.8289 27.0156 10.5177 -8477.8531 -4081.0025 -563.1482 -327.4067 -53.5318 36.7079 -31.4111 -8.0174 -53.2389 -2137.8120 -1380.5997 -694.4343 -37.3458 47.4760 32.1790 0 -1762.4135768 3.444E-9 4.082E-6 -0.7505216,-5.5259015,6.2764231,-4.0483654,2.4001973,1.355078 C01 [X(C15H20Cl2N2O2)] 0.3299767 -0.4466329 0.4386969 @ 0.000000103 -0.000009973 0.000004459 -0.000006399 -0.000001808 -0.000003200 -0.000002989 0.000006091 0.000000089 -0.000005372 -0.000005160 0.000002785 0.000001985 -0.000006391 0.000002167 0.000003577 -0.000003738 -0.000006778 -0.000006522 0.000009758 -0.000002988 0.000004319 0.000007263 -0.000002061 0.000001626 -0.000008398 0.000002544 0.000000628 0.000004747 0.000001377 0.000002058 0.000005422 -0.000000588 0.000003715 0.000005330 -0.000000154 0.000000929 0.000002217 -0.000002841 -0.000002326 0.000001910 -0.000000622 0.000000708 0.000000667 0.000003318 0.000000859 0.000011972 -0.000009997 0.000006807 -0.000004471 0.000002315 -0.000003606 -0.000005183 0.000004418 -0.000003529 -0.000004289 0.000005484 0.000005712 -0.000002245 0.000001089 -0.000003847 -0.000006782 -0.000002553 0.000000065 0.000005613 -0.000001218 -0.000001738 0.000005997 -0.000002647 0.000003023 0.000006008 -0.000000837 0.000002061 0.000004047 -0.000001138 0.000004065 0.000004748 0.000000817 0.000005727 0.000003341 0.000001457 -0.000002242 -0.000000916 0.000000307 0.000004820 0.000000971 0.000002500 -0.000003025 0.000004748 -0.000002172 -0.000003519 0.000003134 -0.000001238 0.000003673 -0.000001868 0.000003051 -0.000000412 -0.000006826 0.000001195 0.000001594 -0.000004093 0.000002780 -0.000003505 -0.000005152 -0.000000801 -0.000002640 -0.000003692 -0.000001063 -0.000002228 0.000003592 -0.000003159 -0.000000797 -0.000007963 0.000002375 0.000002033 -0.000006200 0.000003321 -0.000002747 -0.000001973 -0.000000569 -0.000002643 -0.000000453 -0.000001220 311.0786999999998 AuxInfo=1/0/N:10,11,15,17,8,20,21,18,19,13,12,14,9,16,7,1,2,5,6,3,4/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:41ClClOO1NNCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s10;s9s11;s9;s6s13;s12;s3s4s7;s14s15;s6;s6;s1s18;s2s19;s8;s8;s10;s10;s11;s11;s13;s15;s5;s5;s17;s18;s18;s19;s19;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000247663 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0786999999998 0 1 AuxInfo=1/0/N:10,11,15,17,8,20,21,18,19,13,12,14,9,16,7,1,2,5,6,3,4/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:41ClClOO1NNCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s10;s9s11;s9;s6s13;s12;s3s4s7;s14s15;s6;s6;s1s18;s2s19;s8;s8;s10;s10;s11;s11;s13;s15;s5;s5;s17;s18;s18;s19;s19;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26145.inp" -scrdir="/scratch/" chk=000247663-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 000247663 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000045 0.114169 0.024526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.411010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.1137842918 266 608 266 87 87 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 0 311.0786999999998 AuxInfo=1/0/N:10,11,15,17,8,20,21,18,19,13,12,14,9,16,7,1,2,5,6,3,4/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:41ClClOO1NNCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s10;s9s11;s9;s6s13;s12;s3s4s7;s14s15;s6;s6;s1s18;s2s19;s8;s8;s10;s10;s11;s11;s13;s15;s5;s5;s17;s18;s18;s19;s19;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380731 0.000000 9.354620 5.686917 0.000000 9.766711 5.236681 2.315666 0.000000 8.965739 6.722853 3.742575 2.826263 0.000000 4.152113 4.152242 5.358440 5.668004 5.411433 0.000000 8.746104 6.415736 2.465538 2.500356 1.476553 5.012743 0.000000 9.854028 7.836247 2.936926 3.489230 2.474031 6.313670 1.563335 0.000000 7.321210 6.067748 2.975683 3.552255 2.447150 3.781061 1.543604 2.570717 0.000000 9.658390 8.813090 4.276060 4.865800 3.056486 6.600585 2.542703 1.539254 2.911057 0.000000 8.556136 8.584481 4.440080 5.475105 3.821729 5.832937 3.039799 2.520623 2.578860 1.541744 0.000000 7.224752 7.226440 3.920799 4.870123 3.414619 4.309652 2.583254 2.899043 1.418279 2.546062 1.523720 0.000000 6.324779 4.831399 3.354394 3.661877 3.125070 2.478960 2.536613 3.864203 1.415521 4.315301 3.874449 2.461891 0.000000 4.960102 4.968263 4.502305 5.029637 4.403396 1.417515 3.869543 5.043300 2.482677 5.222389 4.415485 2.892159 1.423143 0.000000 6.045603 7.296035 4.905813 5.936461 4.574036 3.760944 3.856467 4.309434 2.419685 3.848085 2.550916 1.416080 2.787767 2.458616 0.000000 9.227969 5.557019 1.399961 1.252108 2.493826 5.186108 1.556281 2.513184 2.540902 3.878831 4.330543 3.759102 2.943165 4.316290 4.873846 0.000000 4.801728 6.328572 5.161725 6.020888 4.984310 2.480818 4.366033 5.196337 2.824452 5.001534 3.861371 2.475580 2.432136 1.427803 1.405553 5.113047 0.000000 2.809360 4.998218 6.648997 7.126157 6.766805 1.471692 6.352983 7.553851 4.999527 7.675531 6.709155 5.228020 3.828657 2.517268 4.328869 6.596849 2.923664 0.000000 5.019237 2.809880 5.358358 5.229026 5.485261 1.471511 5.233643 6.689590 4.346918 7.236549 6.725317 5.229356 2.931629 2.521048 4.979555 5.066466 3.834379 2.513012 0.000000 1.892834 6.015365 7.720917 7.949795 7.129967 2.480459 6.981487 8.181441 5.628660 8.092042 7.145210 5.730331 4.563688 3.286774 4.747275 7.460672 3.436149 1.540750 3.389201 0.000000 6.010425 1.891358 4.873831 5.012390 5.992263 2.481216 5.465775 6.833155 4.748233 7.615838 7.135170 5.708565 3.442802 3.282959 5.586304 4.897637 4.554992 3.371261 1.541226 4.602414 0.000000 10.060817 7.879371 2.494762 3.732236 3.420713 6.484364 2.197443 1.105634 2.923358 2.183225 2.729098 3.133589 4.138513 5.232371 4.443778 2.638947 5.332619 7.672446 6.892119 8.465249 6.822249 0.000000 10.798424 8.305415 3.405974 3.460178 2.621194 7.171677 2.180053 1.106644 3.503697 2.189710 3.489883 3.958437 4.693326 5.965926 5.374000 2.805589 6.225009 8.474856 7.394541 9.072567 7.508784 1.789561 0.000000 10.627462 9.824204 4.955731 5.641907 3.987339 7.660976 3.506014 2.181392 3.976459 1.106154 2.184027 3.493519 5.389669 6.269470 4.704968 4.686586 5.950791 8.698352 8.318170 9.117091 8.638726 2.560425 2.490819 0.000000 9.565632 8.908019 4.885376 5.005833 2.660348 6.634477 2.717139 2.160345 3.117282 1.105356 2.188011 2.888804 4.404032 5.308078 4.097080 4.194548 5.150183 7.720973 7.221359 7.953194 7.787252 3.082662 2.534845 1.790314 0.000000 8.988731 8.895750 4.389398 5.831015 4.629364 6.272570 3.593764 2.849859 3.171690 2.174336 1.110937 2.159122 4.404918 4.883443 2.969912 4.614266 4.266153 7.083576 7.189425 7.679427 7.402400 2.614198 3.814716 2.445773 3.090734 0.000000 8.522251 9.375946 5.533201 6.461725 4.507975 6.280956 3.976395 3.485776 3.397625 2.189874 1.106936 2.162531 4.571209 4.888843 2.718063 5.359542 4.092687 6.997521 7.298892 7.234853 7.862859 3.782786 4.346549 2.574943 2.489430 1.773809 0.000000 6.788132 3.997922 3.198887 2.979816 3.080321 2.726950 2.681949 4.180142 2.157944 4.910989 4.735321 3.437907 1.096121 2.189032 3.883376 2.603709 3.436192 4.193002 2.581743 4.975862 2.937359 4.476013 4.821633 5.973941 4.945438 5.252222 5.504753 0.000000 6.266574 8.319531 5.785722 6.941156 5.443137 4.635454 4.746163 4.937321 3.415847 4.203246 2.737574 2.169553 3.885050 3.443111 1.097367 5.834488 2.157266 4.950178 5.946921 5.228121 6.560857 5.016909 5.997664 4.879147 4.483359 3.001839 2.528278 4.980734 0.000000 9.858341 6.965291 3.963128 2.568655 1.027289 6.204971 2.102102 2.833775 3.357932 3.634253 4.634274 4.368505 3.957034 5.293704 5.574091 2.622962 5.968024 7.606210 6.091238 7.997308 6.484679 3.749024 2.572421 4.399707 3.246683 5.364018 5.349456 3.696053 6.439693 0.000000 8.230126 6.178295 4.197013 3.130789 1.025315 4.772379 2.106112 3.369430 2.528390 3.805416 4.292756 3.575824 2.766878 3.922552 4.489538 2.947867 4.644558 6.114289 4.774947 6.367331 5.471759 4.244941 3.634491 4.809893 3.317126 5.167716 4.878280 2.632147 5.418405 1.696650 0.000000 3.965961 6.795859 6.159532 7.063942 6.035947 2.744047 5.459381 6.249508 3.917618 5.954122 4.705154 3.447296 3.439640 2.201918 2.154244 6.178527 1.093983 2.591038 4.210892 2.933243 4.977241 6.348504 7.290955 6.851489 6.087941 5.036128 4.765839 4.366683 2.452256 7.025651 5.638519 0.000000 2.974509 4.577805 7.118617 7.544520 7.515840 2.111688 7.088710 8.346416 5.826013 8.598789 7.676391 6.181510 4.559836 3.385269 5.348881 7.129822 3.953907 1.104353 2.568471 2.168417 3.145842 8.412042 9.233523 9.628253 8.671249 7.998550 8.029456 4.720940 5.986039 8.284662 6.841789 3.630588 0.000000 2.942938 5.702367 6.679742 7.495229 7.108560 2.134564 6.513977 7.547085 5.066647 7.580265 6.450265 5.049536 4.088349 2.709332 3.983745 6.810972 2.652387 1.104441 3.365317 2.180777 3.933703 7.549872 8.542075 8.537027 7.744599 6.688054 6.695446 4.641913 4.439496 7.998042 6.576953 2.071237 1.769997 0.000000 4.615263 2.965762 6.444364 6.183927 6.387620 2.111039 6.265251 7.741183 5.371120 8.232555 7.697204 6.188867 3.961788 3.389817 5.812568 6.116686 4.566553 2.575093 1.104471 3.169993 2.169229 7.981298 8.427295 9.324244 8.147727 8.195631 8.195038 3.620455 6.713095 6.968344 5.591130 4.741129 2.312263 3.590780 0.000000 5.741772 2.953069 5.084997 4.535720 4.686311 2.135193 4.664306 6.195295 4.008854 6.791506 6.494350 5.065173 2.668059 2.720898 5.060649 4.525139 4.107369 3.374355 1.104528 3.969487 2.180691 6.536278 6.788066 7.884968 6.663601 7.071691 7.091330 2.062481 6.090378 5.213229 3.906355 4.670652 3.589973 4.231639 1.769832 0.000000 9.863610 5.429548 0.996272 2.385625 4.456449 5.809079 3.328585 3.814229 3.885301 5.220494 5.430793 4.887417 4.045319 5.143875 5.801104 1.966793 5.927078 7.092473 5.603515 8.249492 4.883824 3.339434 4.110234 5.848502 5.810958 5.331769 6.526091 3.683630 6.695555 4.519314 4.860177 6.882999 7.428161 7.165881 6.645398 5.354063 0.000000 2.435062 5.735666 8.035828 7.958025 7.183446 2.801612 7.217831 8.529906 6.004362 8.520887 7.731165 6.298148 4.849502 3.766209 5.481014 7.631229 4.201910 2.206346 3.257754 1.100159 4.610821 8.900989 9.335814 9.581189 8.280219 8.351867 7.856966 5.058888 6.059482 7.972667 6.321176 3.885079 2.514158 3.108340 2.771827 3.688601 8.509061 0.000000 2.435385 6.667586 7.605691 7.858116 6.675912 2.787680 6.583809 7.678423 5.199741 7.412298 6.440157 5.117127 4.346460 3.113558 4.087746 7.278641 2.942865 2.209337 3.897793 1.099363 5.177298 8.029105 8.580142 8.405922 7.216601 7.042300 6.407672 4.931223 4.470640 7.597432 5.951466 2.435989 3.103498 2.565299 3.897924 4.278315 8.244456 1.807384 0.000000 5.707412 2.433354 5.552646 5.982564 6.955294 2.793067 6.319673 7.601205 5.465748 8.322236 7.685353 6.252756 4.192559 3.745123 5.937810 5.773397 4.815965 3.222276 2.205924 4.589798 1.100272 7.488179 8.345575 9.319889 8.564722 7.852816 8.372893 3.879318 6.813550 7.497061 6.457593 5.035569 2.735250 3.630045 2.520498 3.108512 5.534179 4.713665 5.297316 0.000000 6.662145 2.435335 3.817401 4.210206 5.397209 2.795434 4.682785 5.960810 4.078833 6.845866 6.424133 5.088537 2.948683 3.113730 5.156265 3.988335 4.343809 3.887070 2.209158 5.181202 1.099404 5.857508 6.631779 7.824182 7.121668 6.608766 7.245541 2.441278 6.155002 5.866631 5.041345 4.938917 3.883006 4.249094 3.103551 2.558626 3.816046 5.322445 5.582507 1.807517 0.000000 C15H20Cl2N2O2 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 0 311.0786999999998 AuxInfo=1/0/N:10,11,15,17,8,20,21,18,19,13,12,14,9,16,7,1,2,5,6,3,4/E:(6,7)(8,9)(16,17)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:41ClClOO1NNCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s10;s9s11;s9;s6s13;s12;s3s4s7;s14s15;s6;s6;s1s18;s2s19;s8;s8;s10;s10;s11;s11;s13;s15;s5;s5;s17;s18;s18;s19;s19;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2992459 0.1552236 0.1096526 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= 15225 NPrTT= 75190 LenC2= 13053 LenP2D= 40715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1762.02636592500 -1762.03244324708 -0.006077322080 -1762.30090302955 -0.268459782473 -1761.97904710849 0.321855921059 -1762.38906542390 -0.410018315403 -1762.41043997421 -0.021374550312 -1762.41305928729 -0.002619313076 -1762.41329271107 -0.000233423780 -1762.41329819364 -0.000005482578 -1762.41352146754 -0.000223273895 -1762.41352139481 0.000000072729 -1762.41352192000 -0.000000525194 -1762.41352216782 -0.000000247815 -1762.41352224856 -0.000000080746 -1762.41352225686 -0.000000008295 -1762.41352225704 -0.000000000177 -1762.41352225708 -0.000000000042 -1762.41352225704 0.000000000038 -1762.41352226 18 1.755675392367e+03 -8.061403795812e+03 2.587201096896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062393. 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= 35511 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= 1.56D-14 1.00D-09 XBig12= 3.88D+02 9.50D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 9.17D+01 2.63D+00. 123 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.94D-01 4.36D-02. 123 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.62D-04 9.36D-04. 81 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.38D-08 1.28D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.81D-12 8.57D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.11D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 582 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.035 4.105 226.592 -4.927 16.568 137.018 401.859 4.604 402.454 -15.120 61.189 250.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4345.600S 2018-01-25T21:42:31.000+01:00 -100.69426 -100.69320 -18.81626 -18.77424 -14.04130 -13.97955 -10.03782 -9.96512 -9.96461 -9.96450 -9.95915 -9.95905 -9.95816 -9.92135 -9.90932 -9.90853 -9.90782 -9.90679 -9.89851 -9.89761 -9.88928 -9.17286 -9.17180 -6.99852 -6.99749 -6.98510 -6.98484 -6.98404 -6.98374 -1.02304 -0.94221 -0.88864 -0.82801 -0.78245 -0.78170 -0.76974 -0.73162 -0.70393 -0.69401 -0.68586 -0.66091 -0.63860 -0.60169 -0.59030 -0.57904 -0.56273 -0.53991 -0.53787 -0.49819 -0.49279 -0.47033 -0.45628 -0.44487 -0.43460 -0.43113 -0.42545 -0.42110 -0.41713 -0.41149 -0.40246 -0.39198 -0.38292 -0.38175 -0.37787 -0.36693 -0.36050 -0.35663 -0.35380 -0.34964 -0.34396 -0.33908 -0.33594 -0.32676 -0.31466 -0.29778 -0.28822 -0.27996 -0.27765 -0.26704 -0.26281 -0.25965 -0.25824 -0.25202 -0.24071 -0.22605 -0.19214 -0.17680 -0.05973 -0.04828 -0.04050 -0.03470 -0.01716 0.02707 0.05866 0.06085 0.07213 0.08394 0.08856 0.08966 0.09601 0.10322 0.10671 0.11244 0.11815 0.12132 0.12245 0.13531 0.13851 0.14071 0.15094 0.15405 0.15483 0.16441 0.16873 0.17318 0.17657 0.18082 0.18424 0.19194 0.19850 0.20074 0.20854 0.21612 0.22064 0.22772 0.23726 0.24185 0.24760 0.25724 0.26475 0.26806 0.27532 0.28254 0.28633 0.29046 0.29201 0.30756 0.32043 0.32275 0.32963 0.34203 0.34591 0.34805 0.35866 0.36969 0.37530 0.38121 0.38581 0.39022 0.39369 0.40219 0.40921 0.41396 0.41737 0.42095 0.43137 0.44704 0.45205 0.45329 0.47025 0.47563 0.48578 0.48886 0.49877 0.51281 0.51488 0.53040 0.54594 0.55106 0.56390 0.57115 0.58520 0.59977 0.60417 0.61842 0.62315 0.63212 0.64310 0.66515 0.68092 0.69235 0.70412 0.70814 0.71843 0.72110 0.74149 0.76231 0.76444 0.76734 0.77399 0.78820 0.80371 0.81763 0.83490 0.85316 0.85525 0.88106 0.89227 0.90048 0.91619 0.92451 0.94235 0.95384 0.96054 0.98072 0.99686 0.99785 1.01184 1.01831 1.02987 1.03274 1.05255 1.08002 1.09314 1.09682 1.11369 1.12079 1.13675 1.14466 1.15304 1.17175 1.18329 1.20775 1.21065 1.23726 1.25734 1.28968 1.30872 1.37766 1.40355 1.45287 1.46768 1.49108 1.53675 1.55573 1.62972 1.74404 5.89822 5.89956 5.90119 5.90401 5.91846 5.91946 8.65620 8.66877 22.31331 22.47115 22.48052 22.48356 22.55682 22.57186 22.59841 22.60537 22.61277 22.64060 22.68351 22.70531 22.72787 22.76423 22.82181 31.51888 31.54365 41.46550 41.54296 217.53000 217.54436 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062060 -0.057705 -0.405604 -0.228491 -0.614942 -0.183094 0.090157 -0.470212 0.277073 -0.407918 -0.549439 0.288739 -0.552254 0.467967 -0.427412 0.077149 -0.413313 -0.382880 -0.391809 -0.586526 -0.584123 0.228964 0.212458 0.204934 0.241074 0.222070 0.222538 0.248809 0.233066 0.282950 0.291676 0.234136 0.246965 0.248194 0.248325 0.248820 0.379803 0.268276 0.293200 0.267640 0.292801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N C C C C C C C C C C C C C C C -0.062060 -0.057705 -0.025801 -0.228491 -0.040316 -0.183094 0.090157 -0.028791 0.277073 0.038089 -0.104831 0.288739 -0.303444 0.467967 -0.194345 0.077149 -0.179177 0.112278 0.105336 -0.025050 -0.023683 0.00000 -3.13186569e-01 -4.42426701e-01 -4.54964721e-01 2.56035451e+02 4.10473925e+00 2.26591959e+02 -4.92722764e+00 1.65678203e+01 1.37017509e+02 -6.4154 -2.3498 0.0021 0.0022 0.0026 7.2026 13.8725 20.9422 31.5464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4252 20.9298 31.4330 32.9669 40.3557 64.0148 84.4228 102.3611 123.2134 137.8127 140.4074 179.3613 201.7236 206.8875 219.7822 236.1320 240.4304 265.5604 280.4985 313.1516 338.0930 353.0042 370.9109 384.8940 413.4668 429.6745 474.4495 494.0698 519.7293 530.1708 560.8428 588.8529 615.4369 624.3458 657.8281 671.9804 683.6628 693.6272 703.9496 706.1550 739.8857 783.3896 789.9163 806.8407 816.4230 858.9917 870.4435 881.0104 909.6209 943.7020 952.2215 966.0310 997.6266 1000.0681 1032.6610 1034.0458 1036.7002 1045.0850 1045.3151 1081.8268 1101.0394 1121.0984 1132.1745 1164.0512 1190.0594 1193.6292 1203.3171 1224.1832 1225.4906 1251.3026 1252.4863 1257.6682 1273.9660 1277.2630 1291.3407 1293.8796 1315.9929 1335.5913 1343.4230 1350.5561 1352.4982 1355.0902 1374.2384 1388.9118 1424.5768 1455.5258 1458.0490 1458.2589 1464.2344 1468.8122 1485.3268 1505.3015 1512.8515 1573.5778 1626.5935 1632.8636 1642.4940 2952.7029 2994.1394 3003.0657 3011.1240 3016.7888 3020.3808 3056.2527 3061.8722 3062.3808 3066.9966 3069.7360 3072.7047 3116.1991 3126.1520 3146.6240 3147.1293 3156.6516 3440.2036 3498.0266 3568.4049 10.4206 9.7393 8.8624 15.0816 7.4587 4.3341 5.1366 2.5258 2.6486 3.6691 3.5437 1.2574 8.7518 4.0822 3.2561 3.8865 3.7792 3.7523 2.4845 3.9137 4.1066 2.9939 4.1588 2.9863 4.2659 3.7140 3.1417 2.9363 3.2797 4.0431 2.8999 1.4392 2.9575 3.9876 6.1304 1.7436 5.2170 4.6658 3.3263 4.0139 3.2035 1.1276 1.1714 1.4837 3.6610 1.8364 1.5821 2.0964 2.5942 2.0410 2.0044 2.3852 2.1520 1.4777 2.2968 4.2505 3.6233 2.1498 1.8458 2.0341 2.0394 1.4187 1.4794 1.5563 1.7038 1.3811 2.0141 2.1335 2.0273 1.4026 1.2228 1.1678 1.4808 1.7655 1.4158 1.2199 1.7727 1.3462 1.6108 1.2726 1.4243 1.4680 2.9166 2.6406 3.3783 1.1097 1.0928 1.0976 1.0892 1.0889 1.0896 1.1067 2.7525 6.9899 6.2044 8.8403 1.1077 1.0649 1.0600 1.0644 1.0600 1.0608 1.0911 1.1025 1.0579 1.0591 1.1006 1.1027 1.1035 1.0886 1.0894 1.1119 1.1119 1.0937 1.0453 1.0641 1.0966 0.0011 0.0025 0.0052 0.0097 0.0072 0.0105 0.0216 0.0156 0.0237 0.0411 0.0412 0.0238 0.2098 0.1029 0.0927 0.1277 0.1287 0.1559 0.1152 0.2261 0.2766 0.2198 0.3371 0.2607 0.4297 0.4040 0.4167 0.4223 0.5220 0.6696 0.5374 0.2940 0.6600 0.9158 1.5630 0.4639 1.4367 1.3226 0.9712 1.1793 1.0333 0.4077 0.4306 0.5691 1.4377 0.7983 0.7063 0.9587 1.2647 1.0709 1.0708 1.3115 1.2619 0.8707 1.4431 2.6777 2.2944 1.3834 1.1883 1.4026 1.4566 1.0506 1.1173 1.2424 1.4217 1.1594 1.7183 1.8838 1.7938 1.2939 1.1301 1.0883 1.4160 1.6970 1.3910 1.2033 1.8089 1.4149 1.7129 1.3676 1.5351 1.5883 3.2453 3.0012 4.0394 1.3852 1.3688 1.3751 1.3758 1.3841 1.4163 1.4775 3.7117 10.1975 9.6718 13.8873 1.7606 5.4704 5.5987 5.6555 5.6627 5.6883 5.8647 6.0676 5.8437 5.8520 6.0999 6.1222 6.1383 6.2285 6.2728 6.4867 6.4882 6.4208 7.2889 7.6715 8.2274 1.4823 0.9124 0.8443 0.1630 0.9053 0.5795 0.4598 1.0496 1.0818 2.2775 0.4486 33.2455 1.6586 3.5049 6.3700 3.7605 13.3409 5.1665 3.4337 0.9897 27.3211 3.5889 4.4276 2.0180 4.0280 12.2768 10.1979 0.1694 14.7281 20.4372 10.6365 97.0599 21.8246 20.8724 31.5681 186.2598 60.2139 86.3739 39.8606 11.7319 13.3118 2.5037 11.0842 39.2174 0.8676 15.3294 6.0466 1.4684 5.3382 7.0535 6.4617 16.8672 8.6271 4.8981 108.8278 11.7142 4.4710 38.1490 31.8208 12.0503 6.8678 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