Gaussian 09 GINC-KIMIK2020 CBGUSER 000249150 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 316.03836099999984 0 1 AuxInfo=1/0/N:18,10,17,13,16,19,20,9,14,15,11,12,8,1,2,6,7,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,19.1,20.4/rA:38ClClP4O1NNNC3CCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s5;s9;s8;s6s8;s10s11;s7;s7;s12;s11;s16s17;s1s14;s2s15;s9;s9;s10;s10;s13;s13;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23940.inp" -scrdir="/scratch/" chk=000249150.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 000249150 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 35 35 31 16 14 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 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 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 3 3 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 19 20 4 5 6 7 8 9 12 27 14 15 11 12 10 21 22 13 23 24 13 17 16 25 26 19 28 29 20 30 31 18 32 18 33 34 35 36 37 38 1.7927 1.7914 1.4794 1.7538 1.7814 1.7403 1.4237 1.4849 1.4388 1.0319 1.4873 1.4797 1.3986 1.4306 1.541 1.1134 1.1145 1.5379 1.1055 1.1106 1.5022 1.4058 1.3907 1.1107 1.1092 1.5344 1.1204 1.1143 1.5344 1.1168 1.1185 1.4055 1.0869 1.3948 1.0885 1.0894 1.1066 1.1045 1.1095 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 8 3 3 12 3 3 14 5 5 11 5 5 5 10 10 21 9 9 9 13 13 23 8 8 13 6 6 8 10 10 10 11 11 25 7 7 7 19 19 28 7 7 7 20 20 30 12 12 18 11 11 18 16 16 17 1 1 1 14 14 35 2 2 2 15 15 37 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 7 6 7 7 8 9 9 12 27 27 14 15 15 11 12 12 10 21 22 21 22 22 13 23 24 23 24 24 13 17 17 8 16 16 11 25 26 25 26 26 19 28 29 28 29 29 20 30 31 30 31 31 18 32 32 18 33 33 17 34 34 14 35 36 35 36 36 15 37 38 37 38 38 118.8228 115.7374 111.6617 95.44 105.7597 107.7979 107.7616 127.8109 117.6168 106.8775 119.127 115.173 115.9723 121.193 116.2668 124.2527 114.3166 121.3619 108.6382 111.6012 108.4352 110.2566 110.0903 107.7977 112.4274 109.5741 109.0523 110.1363 109.1409 106.3168 118.9773 117.9249 123.0889 114.2069 125.9187 119.7339 112.1216 110.1513 109.3347 108.8399 110.4135 105.7855 107.7923 112.1659 111.5829 109.0329 110.2654 105.991 113.9683 109.5777 108.1112 109.6492 109.643 105.5411 118.6555 120.8549 120.487 120.7565 119.4823 119.7611 121.524 118.8958 119.5792 108.0392 107.8248 107.9349 111.8726 112.4358 108.5582 107.9423 107.4759 107.8983 112.6923 112.6166 107.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 9 9 3 3 3 8 8 8 3 3 27 27 3 3 3 15 15 15 3 3 3 14 14 14 5 5 12 12 5 5 11 11 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 17 17 17 8 8 13 13 6 6 8 8 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 12 12 32 32 11 11 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 8 9 8 9 8 9 12 27 12 27 12 27 14 15 14 15 14 15 11 12 11 12 10 21 22 10 21 22 8 16 8 16 19 28 29 19 28 29 20 30 31 20 30 31 13 17 13 17 6 16 6 16 13 23 24 13 23 24 13 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 18 33 18 33 18 32 18 32 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 17 34 17 34 16 34 16 34 -133.5142 76.6389 -10.1267 -159.9737 100.1107 -49.7362 130.8267 -1.8531 5.1277 -127.5521 -103.361 123.9592 18.2251 168.7304 148.8484 -60.6462 -109.9621 40.5433 -170.2888 12.7016 -16.8961 166.0943 -171.5359 66.6926 -51.8958 41.1395 -80.6321 160.7796 1.3805 177.0292 136.1798 -48.1715 -109.9907 10.0467 128.8014 98.0214 -141.9412 -23.1865 -76.816 46.4605 161.0121 73.6075 -163.116 -48.5644 6.2416 -174.8142 -176.95 1.9942 -9.4525 174.6052 173.4421 -2.5002 -57.2431 179.9356 63.9428 65.3457 -57.4757 -173.4685 -175.8448 61.3338 -54.659 48.0944 -73.2704 170.89 170.5991 49.2344 -66.6053 -73.0406 165.5946 49.7549 -21.9489 100.1665 -144.132 159.1646 -78.7201 36.9814 -0.3216 179.578 178.576 -1.5244 -174.1772 5.2457 1.2519 -179.3251 -171.5262 69.9421 -52.5237 66.4776 -52.0541 -174.5199 -49.4999 -168.0316 69.5026 -167.6991 73.776 -48.6966 69.0632 -49.4617 -171.9343 -46.3737 -164.8986 72.6288 0.3969 -179.9884 -179.0283 0.5865 -0.8846 179.5032 179.2161 -0.3961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 12416 LenP2D= 38381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.68D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00240 0.00309 0.00320 0.00433 0.00522 0.00653 0.00667 0.00902 0.01197 0.01361 0.01388 0.01539 0.01717 0.01904 0.02063 0.02096 0.02133 0.02145 0.03242 0.03324 0.04201 0.04485 0.04574 0.04912 0.05078 0.05396 0.05433 0.05472 0.05571 0.05757 0.05765 0.05767 0.06069 0.07347 0.07737 0.08121 0.08606 0.08987 0.09001 0.09109 0.09159 0.10167 0.11275 0.12088 0.12316 0.12744 0.14734 0.15917 0.15973 0.15998 0.16001 0.16009 0.16053 0.16237 0.18916 0.20189 0.20671 0.21642 0.22133 0.22292 0.22404 0.23159 0.23659 0.23880 0.24742 0.24888 0.25057 0.26629 0.26797 0.26999 0.27434 0.27811 0.29020 0.29145 0.29869 0.31235 0.31613 0.31832 0.31840 0.32111 0.32154 0.32211 0.32274 0.32529 0.32570 0.32715 0.32795 0.32981 0.33092 0.33189 0.33204 0.33687 0.34069 0.34900 0.35012 0.35133 0.35220 0.35882 0.38134 0.40553 0.41716 0.42650 0.43526 0.44830 0.45852 0.47232 0.68638 RFO step: Lambda=-3.88295107D-09. 1 2 0.00100830 0.00000075 0.00000054 0.00000010 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 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 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 3.57377 3.57511 3.02157 3.32621 3.33775 3.31013 2.67342 2.78967 2.68071 1.92486 2.79907 2.78960 2.65993 2.68893 2.92715 2.09751 2.08922 2.93401 2.08908 2.08978 2.87650 2.67843 2.65853 2.09710 2.08897 2.90511 2.08397 2.08930 2.90840 2.08841 2.09038 2.68283 2.06966 2.67391 2.07171 2.06947 2.07808 2.08028 2.07710 2.07955 2.12316 2.07955 1.88371 1.55806 1.86577 1.92844 1.97044 2.20243 2.10407 1.98664 2.13177 2.13398 2.08741 2.11592 2.07985 2.17409 1.97185 2.13707 1.91940 1.91820 1.90417 1.91408 1.92279 1.88487 1.95210 1.89177 1.90167 1.92515 1.91154 1.88001 2.05248 2.04459 2.18585 1.93274 2.25593 2.09449 1.93031 1.90691 1.91835 1.92432 1.92473 1.85784 1.92636 1.91736 1.90277 1.90436 1.92291 1.88973 1.94024 1.91665 1.90931 1.91124 1.91257 1.87258 2.06176 2.11449 2.10692 2.11120 2.08195 2.09002 2.11713 2.07884 2.08718 1.90824 1.85050 1.84567 1.94211 1.96519 1.94561 1.90502 1.85125 1.84391 1.95388 1.96339 1.93922 -2.08498 0.93639 0.08549 3.10687 2.02673 -1.23508 2.12256 -0.76028 -0.08393 -2.96677 -1.96531 1.43504 0.09718 -3.04736 2.40850 -0.73603 -2.20439 0.93426 3.05275 -0.06871 0.02379 -3.09767 -2.56185 1.61247 -0.45113 0.45109 -1.65777 2.56182 0.06122 -3.07182 2.94368 -0.18936 -1.54922 0.55148 2.61965 1.59526 -2.58723 -0.51905 -1.64705 0.47076 2.52158 1.49161 -2.67377 -0.62295 -0.01446 -3.13242 3.10517 -0.01280 0.00486 3.13881 -3.11708 0.01686 -0.93013 -3.05628 1.18567 1.18121 -0.94494 -2.98618 -3.02962 1.12741 -0.91383 0.94499 -1.17627 3.07435 3.05184 0.93058 -1.10199 -1.16508 2.99685 0.96428 -0.46852 1.64243 -2.59413 2.64733 -1.52491 0.52172 -0.00139 3.13403 -3.11735 0.01807 3.12623 -0.01028 -0.00612 3.14054 -3.02298 1.22199 -0.97689 1.15173 -0.88649 -3.08537 -0.92069 -2.95891 1.12539 -3.05482 1.18424 -1.01407 1.10740 -0.93673 -3.13504 -0.94217 -2.98630 1.09857 -0.00775 -3.14056 3.12879 -0.00402 0.01173 -3.13868 -3.12366 0.00911 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00006 0.00004 0.00005 0.00004 0.00002 0.00003 0.00004 0.00002 0.00004 0.00003 0.00006 0.00005 0.00004 0.00008 0.00006 0.00003 0.00006 0.00004 -0.00007 -0.00011 -0.00010 -0.00004 -0.00008 -0.00007 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00009 0.00008 0.00007 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00000 0.00012 0.00001 0.00004 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0.00020 0.00024 0.00026 0.00020 0.00024 0.00007 0.00007 0.00009 0.00011 0.00011 0.00012 0.00007 0.00007 0.00009 -0.00016 -0.00013 -0.00014 -0.00012 -0.00009 -0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00023 0.00019 0.00020 0.00020 0.00016 0.00018 0.00007 0.00009 0.00005 -0.00003 -0.00001 -0.00005 0.00004 0.00006 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 3.57378 3.57513 3.02163 3.32614 3.33772 3.31020 2.67344 2.78969 2.68071 1.92485 2.79903 2.78960 2.65992 2.68892 2.92715 2.09750 2.08923 2.93398 2.08908 2.08978 2.87649 2.67842 2.65853 2.09710 2.08898 2.90510 2.08397 2.08932 2.90841 2.08841 2.09037 2.68282 2.06966 2.67391 2.07171 2.06947 2.07808 2.08027 2.07710 2.07955 2.12307 2.07957 1.88375 1.55809 1.86578 1.92841 1.97045 2.20236 2.10413 1.98663 2.13188 2.13399 2.08745 2.11588 2.07985 2.17410 1.97183 2.13707 1.91940 1.91821 1.90416 1.91414 1.92274 1.88487 1.95218 1.89175 1.90165 1.92516 1.91150 1.87999 2.05244 2.04459 2.18588 1.93274 2.25593 2.09448 1.93029 1.90694 1.91833 1.92431 1.92476 1.85782 1.92631 1.91723 1.90293 1.90435 1.92291 1.88976 1.94033 1.91668 1.90926 1.91125 1.91252 1.87255 2.06177 2.11448 2.10692 2.11119 2.08196 2.09002 2.11713 2.07884 2.08718 1.90824 1.85051 1.84562 1.94215 1.96525 1.94554 1.90498 1.85124 1.84392 1.95393 1.96339 1.93921 -2.08524 0.93611 0.08524 3.10659 2.02646 -1.23537 2.12273 -0.76061 -0.08368 -2.96702 -1.96508 1.43476 0.09730 -3.04758 2.40856 -0.73632 -2.20430 0.93401 3.05299 -0.06851 0.02406 -3.09743 -2.56221 1.61205 -0.45156 0.45071 -1.65822 2.56136 0.06102 -3.07202 2.94402 -0.18903 -1.55116 0.54940 2.61764 1.59365 -2.58897 -0.52074 -1.64647 0.47142 2.52220 1.49185 -2.67344 -0.62267 -0.01443 -3.13243 3.10523 -0.01277 0.00486 3.13881 -3.11712 0.01683 -0.92991 -3.05612 1.18586 1.18146 -0.94474 -2.98594 -3.02936 1.12762 -0.91358 0.94507 -1.17620 3.07443 3.05195 0.93069 -1.10186 -1.16501 2.99692 0.96436 -0.46868 1.64230 -2.59427 2.64721 -1.52500 0.52162 -0.00139 3.13403 -3.11738 0.01804 3.12625 -0.01026 -0.00611 3.14057 -3.02295 1.22198 -0.97689 1.15195 -0.88630 -3.08517 -0.92049 -2.95875 1.12557 -3.05475 1.18434 -1.01402 1.10737 -0.93673 -3.13509 -0.94214 -2.98624 1.09859 -0.00773 -3.14057 3.12880 -0.00404 0.01171 -3.13869 -3.12369 0.00911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.005977 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403098e-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 1 2 3 3 3 3 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 19 20 4 5 6 7 8 9 12 27 14 15 11 12 10 21 22 13 23 24 13 17 16 25 26 19 28 29 20 30 31 18 32 18 33 34 35 36 37 38 1.8912 1.8919 1.5989 1.7602 1.7663 1.7516 1.4147 1.4762 1.4186 1.0186 1.4812 1.4762 1.4076 1.4229 1.549 1.11 1.1056 1.5526 1.1055 1.1059 1.5222 1.4174 1.4068 1.1097 1.1054 1.5373 1.1028 1.1056 1.5391 1.1051 1.1062 1.4197 1.0952 1.415 1.0963 1.0951 1.0997 1.1008 1.0992 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 8 3 3 12 3 3 14 5 5 11 5 5 5 10 10 21 9 9 9 13 13 23 8 8 13 6 6 8 10 10 10 11 11 25 7 7 7 19 19 28 7 7 7 20 20 30 12 12 18 11 11 18 16 16 17 1 1 1 14 14 35 2 2 2 15 15 37 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 7 6 7 7 8 9 9 12 27 27 14 15 15 11 12 12 10 21 22 21 22 22 13 23 24 23 24 24 13 17 17 8 16 16 11 25 26 25 26 26 19 28 29 28 29 29 20 30 31 30 31 31 18 32 32 18 33 33 17 34 34 14 35 36 35 36 36 15 37 38 37 38 38 121.6483 119.1496 107.9285 89.2703 106.9005 110.4912 112.8977 126.1901 120.5545 113.8258 122.1412 122.2682 119.6 121.2332 119.1666 124.5663 112.9784 122.4448 109.9736 109.9046 109.1007 109.6688 110.1679 107.9953 111.8471 108.3903 108.9575 110.3029 109.5233 107.7166 117.5982 117.1462 125.2401 110.7377 129.2553 120.0052 110.5985 109.2578 109.9134 110.2555 110.2791 106.4466 110.3724 109.8569 109.0204 109.1117 110.1744 108.2735 111.1675 109.8162 109.3953 109.5061 109.5821 107.2909 118.1304 121.1513 120.7177 120.9627 119.2869 119.7494 121.3024 119.109 119.5867 109.3341 106.0261 105.7492 111.2745 112.5969 111.4752 109.1497 106.0691 105.6485 111.9492 112.494 111.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 9 9 3 3 3 8 8 8 3 3 27 27 3 3 3 15 15 15 3 3 3 14 14 14 5 5 12 12 5 5 11 11 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 17 17 17 8 8 13 13 6 6 8 8 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 12 12 32 32 11 11 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 8 9 8 9 8 9 12 27 12 27 12 27 14 15 14 15 14 15 11 12 11 12 10 21 22 10 21 22 8 16 8 16 19 28 29 19 28 29 20 30 31 20 30 31 13 17 13 17 6 16 6 16 13 23 24 13 23 24 13 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 18 33 18 33 18 32 18 32 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 17 34 17 34 16 34 16 -119.4607 53.6513 4.8985 178.0105 116.1231 -70.7649 121.6137 -43.5606 -4.8091 -169.9833 -112.6041 82.2216 5.568 -174.6008 137.9971 -42.1717 -126.302 53.5292 174.9096 -3.9367 1.3631 -177.4832 -146.7834 92.3877 -25.8479 25.8458 -94.9832 146.7812 3.5076 -176.0024 168.6607 -10.8494 -88.7636 31.5974 150.0951 91.4017 -148.2373 -29.7396 -94.369 26.9724 144.4758 85.4629 -153.1957 -35.6923 -0.8283 -179.4747 177.9131 -0.7333 0.2785 179.8404 -178.5958 0.9662 -53.2924 -175.112 67.9336 67.6783 -54.1413 -171.0957 -173.5844 64.596 -52.3584 54.1441 -67.3952 176.1472 174.8577 53.3184 -63.1393 -66.7541 171.7066 55.249 -26.8445 94.1041 -148.6325 151.6807 -87.3707 29.8926 -0.0799 179.5666 -178.6111 1.0354 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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 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 0 316.03836099999984 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6.871174 6.085852 6.930218 1.537315 3.363626 7.458395 8.107236 8.355568 0.000000 5.809292 1.891869 3.643554 4.917980 4.287247 3.586909 2.487696 4.593758 5.225379 6.488240 5.662904 4.244604 6.439215 3.320013 1.539060 5.076176 6.298354 6.042206 4.491835 0.000000 6.134029 5.699401 3.406269 4.349937 2.127665 4.462285 3.562307 3.068573 1.109954 2.188313 3.411196 4.280735 2.876940 4.574794 3.533217 5.446303 4.786526 5.632878 4.319156 4.935208 0.000000 5.644334 6.852726 2.952487 3.238399 2.114157 4.345500 3.619521 3.353248 1.105567 2.191454 3.946217 4.430467 3.523609 4.334426 4.264505 5.714064 5.340264 6.073875 3.931804 5.663498 1.792342 0.000000 7.995444 7.968668 4.978101 5.535403 3.419865 5.819736 5.727977 3.865548 2.168396 1.105495 3.486746 5.265813 2.196326 6.687610 5.906423 6.166720 4.733592 5.924783 6.289172 7.219659 2.463196 2.537100 0.000000 8.050213 8.084063 4.192378 4.576075 2.783651 4.801834 5.424940 3.013702 2.176062 1.105863 2.825711 4.234397 2.186579 6.435272 5.887906 5.090687 3.983714 4.968245 6.315409 7.039736 3.090791 2.467084 1.785806 0.000000 8.825932 6.596837 5.086316 6.229410 3.356456 5.304271 5.653230 3.061303 2.869142 2.186015 2.172138 4.365458 1.109736 6.948749 5.297145 4.914442 3.120048 4.387538 6.972955 6.276654 2.733581 3.885990 2.484950 3.095280 0.000000 9.801301 8.040020 5.629999 6.516173 3.918910 5.686915 6.631067 3.373481 3.522342 2.191286 2.169198 4.595711 1.105435 7.908290 6.565720 4.925737 2.783784 4.165332 7.953628 7.498633 3.882221 4.355696 2.555399 2.493107 1.774298 0.000000 7.036757 5.448513 2.464038 3.236962 3.472151 1.018592 3.404019 3.292781 4.923662 5.759319 4.566572 2.143069 5.792971 4.353424 3.993326 2.867551 4.925710 4.248004 5.588356 3.844670 5.449289 5.237103 6.802088 5.693688 6.291663 6.605107 0.000000 3.021598 5.724700 2.847499 2.547151 4.416671 4.018017 2.125978 5.455642 5.068645 6.519437 6.803565 5.292463 7.300818 1.102789 3.412133 6.554739 7.816796 7.709547 2.165554 3.959878 5.252312 4.694244 7.147564 6.648608 7.546063 8.310403 4.108413 0.000000 2.914670 4.479409 3.674049 4.013834 4.918202 4.664104 2.117491 5.898083 5.478613 7.010259 7.158591 5.792635 7.606295 1.105612 2.640610 6.993506 8.153574 8.079321 2.181303 3.024856 5.300615 5.309863 7.558480 7.399442 7.595765 8.690033 4.840681 1.789729 0.000000 5.772284 3.001506 2.856790 4.326800 2.647051 3.294087 2.122868 3.148926 3.258207 4.473335 4.033859 3.491502 4.479758 3.431201 1.105138 4.562342 4.978462 5.192406 4.035562 2.173914 2.823981 3.871427 5.116603 5.177933 4.243541 5.572173 4.061588 4.236347 3.697359 0.000000 4.527092 2.914213 3.667180 4.759466 3.981646 4.493642 2.118329 4.798935 4.312662 5.727068 5.747074 5.062345 6.012053 2.674093 1.106179 6.187983 6.753127 6.936805 3.107678 2.175669 3.721377 4.569655 6.182255 6.435184 5.700222 7.113857 5.066335 3.718573 2.552338 1.780915 0.000000 9.587878 6.192008 4.582465 5.618200 4.550390 2.875564 5.581251 3.451921 5.908739 6.143304 3.976988 2.184666 5.495984 6.831759 5.606616 1.095216 3.462958 2.191689 7.958359 5.277416 6.398326 6.600142 7.227657 6.090185 5.992242 6.002299 2.798703 6.796805 7.248529 5.195528 6.692251 0.000000 10.904469 7.618686 6.053679 7.188557 4.659225 5.316297 7.087807 3.408352 5.058293 4.251245 2.175096 3.914478 2.846541 8.528431 6.828083 3.457991 1.096301 2.177955 9.020534 7.245984 5.399559 6.033513 4.977310 4.408128 3.244860 2.629429 6.015119 8.852854 9.150970 5.841205 7.606792 4.360569 0.000000 11.205328 7.321744 6.074385 7.206568 5.291026 4.708234 7.129008 3.882913 6.260667 5.918229 3.450732 3.416256 4.781951 8.539409 6.918349 2.174272 2.175217 1.095114 9.411408 6.845508 6.686842 7.155733 6.870906 5.918426 5.226499 4.886421 5.019923 8.684768 9.031831 6.157698 7.889689 2.511929 2.499680 0.000000 2.435989 6.613958 3.344721 2.935619 4.123993 5.069720 2.831539 5.500934 3.998129 5.417135 6.585543 5.952910 6.552583 2.190754 3.928053 7.355409 7.871391 8.197541 1.099673 5.160674 4.073096 3.263302 5.709095 5.631531 6.726440 7.508104 5.572681 2.462491 3.096761 4.397551 3.852459 7.916646 8.760156 9.273523 0.000000 2.432788 5.493282 3.979043 4.228986 4.493488 5.518471 2.740775 5.785576 4.302079 5.796649 6.775677 6.287554 6.688287 2.208102 3.161416 7.638921 8.042245 8.410333 1.100834 4.426009 3.901410 3.909202 6.001455 6.321585 6.565191 7.724614 6.088988 3.101958 2.585390 3.718927 2.609237 8.221662 8.886947 9.468078 1.818649 0.000000 6.544497 2.436900 3.470632 4.809567 4.107345 2.899128 2.835709 4.122782 5.270800 6.389866 5.204354 3.492862 6.200328 3.860050 2.200338 4.158737 5.657081 5.209382 5.143561 1.099155 5.159378 5.793925 7.240575 6.837927 6.159518 7.202513 3.043493 4.280580 3.745925 2.498715 3.100063 4.246205 6.638707 5.952114 5.657064 5.206041 0.000000 5.398523 2.431726 4.102475 5.113514 5.062918 4.157300 2.768624 5.492074 5.988172 7.340752 6.648515 5.047102 7.421572 3.106344 2.208087 5.891118 7.299189 6.967317 4.389960 1.100452 5.729359 6.271041 8.055296 7.834448 7.297427 8.490904 4.213554 3.642103 2.509712 3.108343 2.566840 5.966180 8.277056 7.751455 5.181467 4.453680 1.813937 0.000000 0.3310559 0.1666047 0.1357659 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= 244 245 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 12307 LenP2D= 37825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2005.27966251416 -2005.10076414005 0.178898374107 -2005.53978410037 -0.439019960316 -2005.64919348530 -0.109409384929 -2005.76195188835 -0.112758403051 -2005.76943230953 -0.007480421179 -2005.77066664239 -0.001234332865 -2005.77080965428 -0.000143011887 -2005.77081135122 -0.000001696937 -2005.77061947022 0.000191880996 -2005.77061967236 -0.000000202141 -2005.77061992833 -0.000000255965 -2005.77062053664 -0.000000608314 -2005.77062056950 -0.000000032861 -2005.77062057118 -0.000000001682 -2005.77062057131 -0.000000000122 -2005.77062057134 -0.000000000034 -2005.77062057139 -0.000000000052 -2005.77062057 18 1.999257598711e+03 -8.878751053911e+03 2.799511534809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35198896e+00 1.73310724e-02 -6.89276211e-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 17 17 15 8 7 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 -0.036376156 -0.008227579 0.006680175 -0.004407112 0.015628842 -0.033952411 0.024650900 0.035705351 -0.085662868 -0.039667835 -0.049850627 0.107208787 0.000627054 0.012321345 -0.016347256 0.022789285 -0.006668684 0.001742622 -0.011204689 0.007911697 0.003434273 0.000344088 0.005058270 0.009803151 -0.006743566 -0.005211792 0.008921040 0.004611077 -0.005277538 0.005340083 0.001026541 -0.000725433 -0.000222953 -0.003036473 -0.001874405 -0.005143376 0.006635432 -0.005881749 -0.007835200 -0.000768860 -0.002240433 0.002722270 0.005292632 -0.012939569 -0.004696678 -0.000742745 0.005189553 0.001166094 0.003271508 -0.002552382 -0.003490778 0.006597108 0.012266382 0.000444006 0.026187725 -0.000351514 -0.005149923 0.006009005 -0.000379783 0.030710820 0.000311725 0.001554288 0.001479215 0.001779276 0.004693625 -0.003606275 -0.002102202 -0.000172945 -0.000680561 -0.002792426 0.000889183 -0.001210829 -0.000075828 -0.001607346 0.000220504 -0.001736583 0.000467088 -0.000210549 -0.006671516 -0.004535198 -0.003541324 0.004439294 -0.001566678 -0.009194711 0.004298019 -0.003399326 -0.001495582 -0.005263514 0.001747423 0.003059517 0.003030842 0.003858852 0.005274054 -0.002405018 0.004992348 0.001568812 0.004169628 -0.000682317 -0.003230027 0.002315460 0.003345380 -0.000668607 -0.000481622 0.004765011 -0.000829478 0.000060562 0.002886476 0.001433213 -0.004568119 -0.006425632 -0.002446391 0.000597103 -0.002710185 -0.001592859 0.107208787 0.016775548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2005.80690351956 -2005.80691293755 -0.000009417984 -2005.80691286615 0.000000071394 -2005.80691297161 -0.000000105454 -2005.80691297475 -0.000000003145 -2005.80691297749 -0.000000002736 -2005.80691297763 -0.000000000139 -2005.80691297764 -0.000000000018 -2005.80691298 8 1.998386288057e+03 -8.793472438738e+03 2.757373598658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -100.693215 -100.687396 -76.505582 -18.743382 -14.042920 -14.039783 -14.038888 -9.964300 -9.960995 -9.957958 -9.957203 -9.955997 -9.953890 -9.949580 -9.917609 -9.916924 -9.914354 -9.911311 -9.904690 -9.902268 -9.171825 -9.166020 -6.997525 -6.991712 -6.984069 -6.983759 -6.978269 -6.977950 -6.475257 -4.691777 -4.691441 -4.690668 -0.929895 -0.881828 -0.855881 -0.841266 -0.778419 -0.774974 -0.766213 -0.732615 -0.696699 -0.694379 -0.677406 -0.650650 -0.621332 -0.592310 -0.586201 -0.582019 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97393 1.01241 1.08132 0.92878 1.78523 1.80060 1.80159 0.22908 0.22800 0.22785 0.69617 0.89014 0.90378 0.63051 0.95523 0.95036 0.74383 1.22404 0.97393 1.01245 1.08157 0.92810 1.80296 1.80060 1.78383 0.22774 0.22797 0.22918 0.92135 0.89034 0.67849 0.97865 0.95317 0.59983 0.74218 1.22742 0.95329 1.02761 1.00545 0.24215 1.82965 1.82938 1.83159 0.16565 0.16590 0.16463 0.56043 0.55373 0.58723 0.24780 0.31414 0.20846 1.13272 0.85904 0.96621 1.00315 1.19713 1.11059 1.00607 0.47407 0.44797 0.38349 1.15916 0.83107 0.78856 0.88559 0.99859 0.97023 1.11457 0.28180 0.21438 0.44197 1.15913 0.83116 0.79548 0.87649 1.01119 0.98622 1.11369 0.27970 0.37915 0.42404 1.15925 0.83118 0.79946 0.78691 0.93692 1.16163 0.95653 0.17881 0.47898 0.20022 1.17428 0.81383 0.75431 0.36420 0.87648 0.85272 0.87924 -0.00640 -0.02559 0.13166 1.17433 0.81426 0.73288 0.63123 0.91058 0.78626 0.92914 0.09789 0.10426 0.16496 1.17428 0.81426 0.72237 0.63701 0.84340 0.89637 0.92063 0.05390 0.15923 0.19543 1.17432 0.81396 0.75109 0.36067 0.88066 0.90024 0.82603 -0.16018 -0.07212 0.08690 1.17431 0.81399 0.75955 0.30061 0.81477 0.94053 0.83804 -0.06728 -0.09167 0.13527 1.17425 0.81421 0.72060 0.66160 0.91980 0.85637 0.90241 0.23213 0.09146 0.16923 1.17435 0.81426 0.73696 0.61159 0.80072 0.86143 0.96403 0.08993 0.05160 0.19356 1.17434 0.81422 0.73543 0.61140 0.97277 0.86432 0.79253 0.19643 0.04928 0.09125 1.17432 0.81415 0.74497 0.54046 0.88562 0.90477 0.84202 0.10982 0.13926 0.23229 1.17435 0.81409 0.74646 0.57409 0.90331 0.89550 0.82328 0.20126 0.08405 0.24258 1.17439 0.81419 0.75239 0.51514 0.88657 0.91249 0.80970 0.08264 0.09605 0.17206 1.17451 0.81408 0.73999 0.75583 0.73371 0.88751 0.95340 0.12800 0.11790 0.25611 1.17450 0.81407 0.73832 0.76462 0.97419 0.88872 0.71196 0.27050 0.12169 0.10606 0.51464 0.26747 0.51303 0.25028 0.51255 0.27273 0.51154 0.25546 0.51025 0.26853 0.51211 0.25532 0.48573 0.18436 0.50789 0.21767 0.51202 0.25870 0.51108 0.22644 0.51125 0.24561 0.51418 0.25438 0.51567 0.25093 0.51575 0.26119 0.50801 0.19920 0.51146 0.23479 0.50970 0.20571 0.51111 0.22567 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 Cl Cl P O N 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 -0.062849 -0.058037 1.343299 -0.580419 -0.685920 -0.856267 -0.489877 0.185285 -0.345803 -0.416876 0.438417 0.381871 -0.542043 -0.298430 -0.301980 -0.387690 -0.458973 -0.215617 -0.561046 -0.564642 0.217886 0.236692 0.214725 0.232995 0.221224 0.232570 0.329912 0.274442 0.229274 0.262484 0.243135 0.231444 0.233401 0.223059 0.292791 0.253753 0.284591 0.263223 0.00000 1.09334274e+00 2.51968100e-01 -6.83662817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7790 0.6404 -1.7377 3.3395 -148.6717 -137.3635 -156.1430 -11.2630 -1.7139 19.1826 -1.2790 10.0292 -8.7503 -11.2630 -1.7139 19.1826 301.4531 60.0304 -8.8184 119.4250 63.4448 -22.7930 89.7115 18.9972 17.7662 -28.1566 -6831.7606 -2796.6477 -1748.8553 -883.8278 75.2453 -653.9143 478.0410 84.2342 480.1609 -1689.4022 -1432.2340 -779.6028 220.6248 37.4736 -202.3074 0 -2005.806913 8.74E-9 6.264E-6 -0.9508767,7.4564754,-6.5055988,-8.3737581,-1.2742794,14.2617777 C01 [X(C13H18Cl2N3O1P1)] 1.0933427 0.2519681 -0.6836628 @ -0.000011562 -0.000001759 -0.000004191 0.000004455 0.000000650 -0.000013686 0.000014934 0.000012297 -0.000026432 -0.000003700 -0.000007914 0.000012760 -0.000015374 0.000001201 0.000009469 -0.000013522 -0.000006710 0.000016646 -0.000005304 -0.000006627 -0.000009161 0.000012100 0.000007744 0.000001003 -0.000000052 -0.000008161 -0.000001761 -0.000000690 0.000011478 -0.000000927 0.000000276 0.000001287 0.000003615 -0.000001566 -0.000003583 -0.000000937 -0.000001619 -0.000004767 0.000011963 -0.000002743 0.000001406 -0.000007725 0.000001395 0.000003769 -0.000003613 0.000000486 0.000000437 0.000000239 0.000000912 -0.000000887 0.000003794 -0.000001384 0.000000190 0.000005642 0.000014352 0.000011315 -0.000008802 0.000004435 -0.000008168 0.000007525 -0.000001103 -0.000000094 0.000004601 0.000001728 -0.000001667 0.000003918 0.000000189 -0.000001664 0.000005727 0.000000324 0.000000047 0.000005431 0.000004242 0.000001284 0.000003188 0.000002574 -0.000002149 0.000004332 0.000001829 0.000005518 -0.000006467 -0.000000974 -0.000001625 -0.000002808 -0.000003191 0.000000865 -0.000003049 0.000002140 -0.000001375 -0.000003647 0.000001344 -0.000000548 -0.000002685 -0.000001935 0.000000359 0.000002035 0.000000895 -0.000000299 0.000006561 -0.000000137 -0.000000128 0.000004784 -0.000002699 -0.000001244 -0.000003860 -0.000001076 -0.000004301 -0.000003005 -0.000000967 0.000002404 -0.000004404 0.000000990 0.000001420 -0.000006075 316.03836099999984 AuxInfo=1/0/N:18,10,17,13,16,19,20,9,14,15,11,12,8,1,2,6,7,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,19.1,20.4/rA:38ClClP4O1NNNC3CCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s5;s9;s8;s6s8;s10s11;s7;s7;s12;s11;s16s17;s1s14;s2s15;s9;s9;s10;s10;s13;s13;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249150 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18Cl2N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.03836099999984 0 1 AuxInfo=1/0/N:18,10,17,13,16,19,20,9,14,15,11,12,8,1,2,6,7,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,19.1,20.4/rA:38ClClP4O1NNNC3CCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s5;s9;s8;s6s8;s10s11;s7;s7;s12;s11;s16s17;s1s14;s2s15;s9;s9;s10;s10;s13;s13;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24811.inp" -scrdir="/scratch/" chk=000249150-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 000249150 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 35 35 31 16 14 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 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 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 3 3 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000072 0.086834 0.027716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.9055627060 260 588 260 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 38 38 38 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 0 316.03836099999984 AuxInfo=1/0/N:18,10,17,13,16,19,20,9,14,15,11,12,8,1,2,6,7,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,19.1,20.4/rA:38ClClP4O1NNNC3CCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s5;s9;s8;s6s8;s10s11;s7;s7;s12;s11;s16s17;s1s14;s2s15;s9;s9;s10;s10;s13;s13;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.079356 0.000000 5.250742 5.310329 0.000000 4.847208 6.694970 1.598948 0.000000 6.297228 5.516812 1.760157 2.933980 0.000000 6.757602 5.132384 1.766263 2.903028 2.477629 0.000000 4.148600 4.152306 1.751645 2.710945 2.821175 2.890336 0.000000 7.598535 5.620616 2.652792 3.900760 1.414712 2.338058 3.792387 0.000000 6.283796 6.247206 2.888934 3.660093 1.476231 3.943733 3.574757 2.510780 0.000000 7.758419 7.352902 4.107017 4.776424 2.478060 4.784075 5.046422 2.798975 1.548981 0.000000 8.753597 6.365302 4.014476 5.171110 2.498450 3.675087 5.058935 1.407573 2.966027 2.527957 0.000000 7.837208 5.411895 2.675130 3.905973 2.365969 1.418572 3.838000 1.422918 3.749886 4.183329 2.480923 0.000000 8.795168 7.030224 4.666497 5.665957 2.921259 4.827279 5.559712 2.506686 2.569020 1.552611 1.522179 3.843361 0.000000 2.804443 4.940631 2.797377 2.987711 4.085149 4.066807 1.481202 5.182161 4.604938 6.128240 6.458829 5.189556 6.851090 0.000000 4.953763 2.803243 2.815839 4.097179 3.232966 3.417390 1.476192 3.912071 3.900963 5.276947 4.974536 4.012680 5.466222 2.550359 0.000000 9.187822 5.974055 4.055014 5.198169 3.678276 2.552877 5.136219 2.450712 4.952371 5.092789 2.881822 1.406831 4.400974 6.484388 5.133280 0.000000 9.977840 6.839946 5.025204 6.192853 3.748109 4.221016 6.092316 2.410543 4.379191 3.839900 1.417365 2.818334 2.610691 7.530897 5.905802 2.470842 0.000000 10.165276 6.657666 5.039291 6.203638 4.196274 3.790501 6.120576 2.787839 5.184836 4.933204 2.464686 2.424467 3.895672 7.538734 5.967225 1.419691 1.414972 0.000000 1.891158 5.857374 3.550409 3.472622 4.434752 5.137750 2.478446 5.743821 4.454507 5.965606 6.871174 6.085852 6.930218 1.537316 3.363626 7.458396 8.107236 8.355568 0.000000 5.809291 1.891870 3.643555 4.917980 4.287247 3.586908 2.487696 4.593758 5.225379 6.488240 5.662904 4.244605 6.439216 3.320013 1.539060 5.076177 6.298354 6.042206 4.491836 0.000000 6.134029 5.699402 3.406268 4.349937 2.127665 4.462285 3.562307 3.068574 1.109954 2.188313 3.411196 4.280735 2.876941 4.574794 3.533216 5.446303 4.786526 5.632878 4.319155 4.935208 0.000000 5.644334 6.852726 2.952486 3.238399 2.114157 4.345500 3.619521 3.353249 1.105567 2.191454 3.946217 4.430467 3.523609 4.334425 4.264504 5.714064 5.340264 6.073876 3.931804 5.663498 1.792341 0.000000 7.995444 7.968668 4.978100 5.535403 3.419865 5.819736 5.727976 3.865549 2.168395 1.105494 3.486746 5.265813 2.196325 6.687610 5.906422 6.166720 4.733591 5.924783 6.289172 7.219659 2.463196 2.537100 0.000000 8.050212 8.084063 4.192377 4.576075 2.783651 4.801834 5.424940 3.013702 2.176061 1.105863 2.825711 4.234397 2.186578 6.435271 5.887905 5.090687 3.983713 4.968246 6.315408 7.039735 3.090791 2.467084 1.785805 0.000000 8.825932 6.596838 5.086316 6.229410 3.356456 5.304270 5.653231 3.061303 2.869142 2.186015 2.172137 4.365459 1.109736 6.948749 5.297145 4.914442 3.120047 4.387538 6.972955 6.276654 2.733581 3.885990 2.484950 3.095279 0.000000 9.801300 8.040020 5.629998 6.516173 3.918910 5.686915 6.631067 3.373481 3.522341 2.191286 2.169197 4.595710 1.105434 7.908290 6.565720 4.925737 2.783783 4.165332 7.953628 7.498633 3.882221 4.355696 2.555399 2.493107 1.774298 0.000000 7.036756 5.448513 2.464037 3.236963 3.472151 1.018591 3.404019 3.292781 4.923662 5.759318 4.566572 2.143068 5.792971 4.353424 3.993325 2.867550 4.925710 4.248004 5.588356 3.844670 5.449289 5.237102 6.802087 5.693688 6.291663 6.605107 0.000000 3.021598 5.724700 2.847499 2.547150 4.416671 4.018016 2.125978 5.455642 5.068645 6.519436 6.803564 5.292463 7.300818 1.102790 3.412134 6.554738 7.816795 7.709547 2.165555 3.959878 5.252311 4.694243 7.147564 6.648607 7.546062 8.310402 4.108413 0.000000 2.914669 4.479410 3.674050 4.013834 4.918203 4.664104 2.117491 5.898083 5.478613 7.010259 7.158592 5.792635 7.606296 1.105612 2.640610 6.993507 8.153574 8.079321 2.181303 3.024856 5.300615 5.309863 7.558480 7.399441 7.595765 8.690033 4.840682 1.789729 0.000000 5.772284 3.001506 2.856790 4.326800 2.647051 3.294087 2.122867 3.148926 3.258207 4.473335 4.033859 3.491502 4.479759 3.431201 1.105137 4.562342 4.978463 5.192406 4.035562 2.173914 2.823981 3.871427 5.116603 5.177933 4.243542 5.572173 4.061587 4.236346 3.697359 0.000000 4.527091 2.914213 3.667180 4.759467 3.981646 4.493642 2.118329 4.798936 4.312663 5.727068 5.747074 5.062346 6.012053 2.674093 1.106180 6.187984 6.753127 6.936805 3.107678 2.175670 3.721377 4.569655 6.182255 6.435183 5.700223 7.113857 5.066335 3.718574 2.552338 1.780915 0.000000 9.587878 6.192009 4.582464 5.618200 4.550390 2.875564 5.581252 3.451921 5.908739 6.143304 3.976988 2.184665 5.495984 6.831758 5.606616 1.095215 3.462959 2.191689 7.958359 5.277416 6.398326 6.600142 7.227657 6.090185 5.992242 6.002298 2.798703 6.796805 7.248529 5.195528 6.692251 0.000000 10.904468 7.618687 6.053678 7.188557 4.659225 5.316297 7.087808 3.408352 5.058293 4.251246 2.175096 3.914478 2.846541 8.528431 6.828082 3.457991 1.096300 2.177955 9.020535 7.245984 5.399559 6.033513 4.977310 4.408128 3.244860 2.629429 6.015119 8.852854 9.150970 5.841205 7.606792 4.360569 0.000000 11.205328 7.321745 6.074385 7.206569 5.291026 4.708235 7.129009 3.882913 6.260667 5.918229 3.450732 3.416257 4.781952 8.539409 6.918349 2.174273 2.175218 1.095114 9.411409 6.845508 6.686842 7.155734 6.870907 5.918426 5.226499 4.886421 5.019923 8.684768 9.031832 6.157698 7.889689 2.511929 2.499679 0.000000 2.435989 6.613958 3.344721 2.935619 4.123993 5.069719 2.831538 5.500934 3.998129 5.417134 6.585543 5.952910 6.552583 2.190754 3.928053 7.355409 7.871391 8.197541 1.099673 5.160674 4.073095 3.263301 5.709095 5.631531 6.726440 7.508103 5.572681 2.462491 3.096761 4.397551 3.852458 7.916646 8.760156 9.273524 0.000000 2.432788 5.493282 3.979043 4.228986 4.493488 5.518470 2.740775 5.785576 4.302079 5.796648 6.775676 6.287554 6.688286 2.208103 3.161416 7.638921 8.042245 8.410333 1.100835 4.426009 3.901409 3.909201 6.001454 6.321584 6.565191 7.724614 6.088988 3.101959 2.585390 3.718926 2.609236 8.221662 8.886947 9.468079 1.818649 0.000000 6.544497 2.436900 3.470633 4.809568 4.107346 2.899128 2.835710 4.122782 5.270801 6.389867 5.204354 3.492863 6.200329 3.860050 2.200338 4.158738 5.657082 5.209382 5.143561 1.099155 5.159378 5.793926 7.240575 6.837927 6.159518 7.202513 3.043493 4.280581 3.745925 2.498715 3.100064 4.246206 6.638707 5.952115 5.657064 5.206041 0.000000 5.398523 2.431726 4.102475 5.113514 5.062918 4.157299 2.768624 5.492073 5.988172 7.340751 6.648515 5.047102 7.421572 3.106344 2.208086 5.891118 7.299190 6.967317 4.389960 1.100451 5.729358 6.271041 8.055295 7.834448 7.297426 8.490904 4.213554 3.642103 2.509712 3.108342 2.566840 5.966180 8.277055 7.751455 5.181466 4.453680 1.813937 0.000000 C13H18Cl2N3OP 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 0 316.03836099999984 AuxInfo=1/0/N:18,10,17,13,16,19,20,9,14,15,11,12,8,1,2,6,7,5,4,3/E:(6,7)(9,10)(14,15)/CRV:1.3,3.3,5.3,11.3,12.3,13.3,19.1,20.4/rA:38ClClP4O1NNNC3CCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s5;s5;s9;s8;s6s8;s10s11;s7;s7;s12;s11;s16s17;s1s14;s2s15;s9;s9;s10;s10;s13;s13;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310559 0.1666047 0.1357659 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= 14196 NPrTT= 69106 LenC2= 12307 LenP2D= 37825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2005.30913528208 -2004.91741961559 0.391715666490 -2005.47005737412 -0.552637758527 -2005.67021158788 -0.200154213758 -2005.78059135207 -0.110379764198 -2005.80291706989 -0.022325717812 -2005.80642403135 -0.003506961462 -2005.80675885338 -0.000334822032 -2005.80677237551 -0.000013522130 -2005.80677690588 -0.000004530375 -2005.80687778957 -0.000100883682 -2005.80687655653 0.000001233034 -2005.80687846109 -0.000001904561 -2005.80687866499 -0.000000203894 -2005.80687870783 -0.000000042841 -2005.80687870914 -0.000000001311 -2005.80687870945 -0.000000000306 -2005.80687870940 0.000000000048 -2005.80687870944 -0.000000000045 -2005.80687871 19 1.998386490090e+03 -8.793472452439e+03 2.757373520933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540396. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.12D+02 1.11D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 7.83D+01 1.82D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.49D-01 4.77D-02. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.31D-04 1.01D-03. 84 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.67D-08 2.29D-05. 7 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.97D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.18D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.393 21.925 177.522 -8.663 12.564 167.577 437.595 57.578 305.987 -33.862 19.715 323.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3882.700S Sun Feb 4 00:49:54 2018 -100.69323 -100.68739 -76.50558 -18.74338 -14.04291 -14.03978 -14.03889 -9.96430 -9.96099 -9.95796 -9.95719 -9.95599 -9.95389 -9.94957 -9.91761 -9.91692 -9.91435 -9.91130 -9.90468 -9.90226 -9.17184 -9.16602 -6.99754 -6.99171 -6.98408 -6.98377 -6.97827 -6.97795 -6.47525 -4.69177 -4.69144 -4.69067 -0.92989 -0.88183 -0.85588 -0.84127 -0.77842 -0.77497 -0.76621 -0.73261 -0.69670 -0.69438 -0.67740 -0.65065 -0.62133 -0.59231 -0.58620 -0.58202 -0.56623 -0.53667 -0.51706 -0.48962 -0.47860 -0.46557 -0.45814 -0.44553 -0.43757 -0.42703 -0.42527 -0.41133 -0.40623 -0.39683 -0.38745 -0.38257 -0.38052 -0.37667 -0.36494 -0.36080 -0.35517 -0.34875 -0.34189 -0.33560 -0.33368 -0.32409 -0.31034 -0.30165 -0.28154 -0.27437 -0.26462 -0.25858 -0.25805 -0.25491 -0.25082 -0.24285 -0.22163 -0.20298 -0.18004 -0.04551 -0.03372 -0.02574 -0.02304 -0.01908 0.00990 0.02965 0.05445 0.06195 0.07108 0.07473 0.07824 0.08795 0.09061 0.09690 0.10228 0.10403 0.11318 0.11670 0.12694 0.13514 0.13829 0.14414 0.14656 0.15265 0.16124 0.16202 0.16588 0.17444 0.18188 0.18581 0.18969 0.19256 0.19388 0.20795 0.21383 0.21747 0.21821 0.22662 0.23951 0.24904 0.25429 0.25875 0.27162 0.27736 0.28400 0.29426 0.30249 0.30376 0.31026 0.31584 0.33020 0.33513 0.34850 0.35443 0.35670 0.36371 0.36744 0.38108 0.38384 0.38636 0.38778 0.39576 0.40405 0.40801 0.41552 0.41706 0.43097 0.43502 0.44197 0.45292 0.46150 0.49026 0.50497 0.51559 0.52711 0.53712 0.54221 0.55790 0.56916 0.58739 0.59503 0.60894 0.61713 0.62484 0.63449 0.64081 0.65027 0.67414 0.69872 0.70345 0.71444 0.71802 0.72440 0.72887 0.74064 0.75170 0.76217 0.79089 0.81604 0.82354 0.83569 0.85027 0.86925 0.87569 0.88753 0.89964 0.91128 0.91815 0.93350 0.94359 0.95339 0.96576 0.97919 0.99679 1.01917 1.03495 1.04983 1.06316 1.08272 1.09341 1.10394 1.10913 1.12099 1.13555 1.14764 1.15559 1.16754 1.17683 1.20522 1.20736 1.25033 1.26026 1.31647 1.35386 1.38890 1.41705 1.42084 1.50623 1.53583 1.61825 4.69760 4.69799 4.83661 5.90016 5.90099 5.90593 5.90790 5.91768 5.92325 6.33843 8.63986 8.67287 22.30180 22.44954 22.48391 22.50784 22.56784 22.57868 22.58789 22.60987 22.61969 22.65490 22.68481 22.70239 22.79256 31.45896 31.52171 31.56039 41.51713 166.71469 217.51060 217.54829 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 Cl Cl P O N 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 -0.062860 -0.058038 1.343623 -0.580388 -0.685763 -0.856399 -0.490067 0.185275 -0.346095 -0.416666 0.438575 0.381867 -0.542251 -0.298311 -0.301885 -0.387769 -0.459064 -0.215670 -0.561266 -0.564475 0.217956 0.236735 0.214706 0.232953 0.221263 0.232592 0.329909 0.274431 0.229235 0.262439 0.243092 0.231454 0.233422 0.223085 0.292832 0.253818 0.284516 0.263186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl P O N N N C C C C C C C C C C C C C -0.062860 -0.058038 1.343623 -0.580388 -0.685763 -0.526489 -0.490067 0.185275 0.108596 0.030994 0.438575 0.381867 -0.088396 0.205355 0.203646 -0.156315 -0.225641 0.007414 -0.014615 -0.016772 0.00000 1.17288923e+00 2.01869701e-01 -5.56466600e-01 2.65392766e+02 2.19251360e+01 1.77522087e+02 -8.66297640e+00 1.25642927e+01 1.67577325e+02 -10.2499 -2.7668 -0.0017 -0.0017 -0.0015 2.7007 17.1577 28.4118 33.9659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8683 28.3378 33.8282 40.9734 70.2116 87.4995 90.6411 96.9113 109.3116 161.9263 174.3787 197.1100 203.9761 215.1878 225.9226 256.5666 275.1598 299.3029 301.1939 326.9460 386.2594 388.3124 434.5689 439.8055 466.6384 480.0240 493.3297 511.1570 533.2026 563.6455 593.8005 618.6515 654.6511 688.6854 697.8354 737.4161 752.5181 769.2854 775.3828 779.7747 788.2681 837.1451 861.5209 878.0589 882.7601 933.2326 948.6718 951.0752 999.4730 1018.1397 1032.4665 1040.0817 1043.5081 1047.2639 1060.2391 1068.5400 1082.3678 1117.7563 1130.9068 1175.7505 1188.7201 1195.5192 1209.1411 1227.1607 1230.9854 1249.9076 1255.2842 1256.8776 1273.1355 1285.2222 1292.0711 1326.5693 1328.3910 1331.8003 1346.3856 1348.5054 1363.4595 1368.8702 1415.6854 1446.9954 1452.5052 1455.0826 1459.4067 1465.6634 1470.7531 1472.8307 1482.0813 1493.3085 1612.5660 1623.9339 2956.6891 2968.8654 3000.8631 3004.9818 3017.3105 3040.0113 3044.7055 3055.3357 3059.1312 3064.5562 3071.1648 3088.4102 3126.3542 3141.0419 3147.4997 3148.9928 3162.9390 3605.4300 7.2779 7.5430 12.2070 6.9618 4.8986 4.7177 2.4234 2.4922 2.7443 4.0092 5.3876 4.5167 5.1917 4.7054 9.5535 3.7903 5.6403 1.9663 3.4570 3.8007 4.2207 7.1456 3.7010 4.7505 1.7878 2.5936 4.0541 5.0305 4.9328 4.1570 5.0408 3.0420 7.5894 5.3343 4.5360 2.0250 5.2646 2.0565 1.1853 1.1738 4.5677 2.8747 1.5339 2.5183 1.4553 3.0792 1.3270 2.6739 1.4576 3.3405 4.1037 2.2406 2.7519 3.7516 2.1645 2.0538 2.0331 1.4767 2.5445 1.2417 1.4069 1.4046 2.5789 1.3725 1.6045 1.1609 1.3377 1.2440 2.6203 1.6317 1.1694 2.0102 1.2270 1.5106 1.2940 1.3392 1.2603 1.5696 3.6581 1.0808 1.0935 1.1865 1.0865 1.1267 1.0847 1.4232 2.3258 2.3714 7.7805 7.6932 1.0660 1.0662 1.0605 1.0619 1.0615 1.0962 1.0941 1.0567 1.0604 1.0993 1.1046 1.1027 1.0868 1.0911 1.1122 1.1122 1.0987 1.0785 0.0012 0.0036 0.0082 0.0069 0.0142 0.0213 0.0117 0.0138 0.0193 0.0619 0.0965 0.1034 0.1273 0.1284 0.2873 0.1470 0.2516 0.1038 0.1848 0.2394 0.3710 0.6348 0.4118 0.5414 0.2294 0.3521 0.5813 0.7744 0.8263 0.7781 1.0472 0.6860 1.9164 1.4906 1.3015 0.6488 1.7565 0.7171 0.4199 0.4205 1.6722 1.1870 0.6708 1.1440 0.6682 1.5800 0.7036 1.4250 0.8579 2.0402 2.5774 1.4281 1.7655 2.4243 1.4335 1.3816 1.4034 1.0870 1.9174 1.0113 1.1713 1.1828 2.2215 1.2177 1.4325 1.0686 1.2419 1.1578 2.5024 1.5880 1.1502 2.0842 1.2757 1.5786 1.3820 1.4348 1.3804 1.7329 4.3196 1.3332 1.3593 1.4801 1.3634 1.4260 1.3824 1.8190 3.0100 3.1157 11.9204 11.9535 5.4904 5.5369 5.6266 5.6496 5.6942 5.9689 5.9756 5.8120 5.8468 6.0828 6.1383 6.1967 6.2588 6.3428 6.4920 6.4978 6.4762 8.2604 0.1341 0.0837 0.4986 0.3404 2.0232 3.2964 1.1289 3.2457 1.8820 5.3913 1.4471 2.5572 4.6176 1.5212 8.7153 4.7566 11.9098 7.4913 20.3020 6.2717 2.7473 4.2428 23.8555 20.5336 61.2529 70.8990 32.4590 8.9966 10.3926 2.0343 4.0669 1.1872 5.7901 102.8954 143.4806 47.8114 29.8682 31.8074 34.6415 11.7719 114.8446 51.7542 15.4290 4.1901 1.4910 8.0688 0.9212 142.9681 0.9810 28.7162 85.8439 11.9530 8.1172 5.6399 26.3126 29.0624 31.9257 47.2797 80.6374 1.1446 30.8847 6.8860 65.3063 30.9747 18.3645 14.0900 2.1950 20.0402 30.4452 16.8274 6.7418 177.8655 17.8183 44.9970 3.3179 3.7894 3.9177 23.7331 0.8892 11.2051 2.7283 11.8226 28.3110 14.0858 10.4252 47.4458 32.1265 154.2124 11.3798 12.4073 46.7500 35.7969 13.1116 22.5555 16.8065 17.7815 37.5069 16.0849 14.7668 10.0658 37.9253 1.3025 3.6642 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