Gaussian 09 GINC-KIMIK2064 CBGUSER 000160418 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.49839999999983 0 1 AuxInfo=1/0/N:18,14,16,20,15,13,21,19,17,12,11,10,2,3,1,9,8,7,6,5,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s8s9;s9s15;s15;s1s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s16;s5;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14211.inp" -scrdir="/scratch/" chk=000160418.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000160418 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 19 20 21 10 13 11 29 12 30 14 32 10 15 16 16 17 11 22 12 23 13 24 14 25 26 27 17 18 28 19 20 31 21 21 1.708 1.7337 1.739 1.4405 1.4464 1.4131 0.9724 1.4275 0.9725 1.4102 0.9726 1.4611 1.3731 1.369 1.3142 1.376 1.5211 1.0964 1.516 1.0961 1.5254 1.0936 1.5223 1.096 1.0944 1.0938 1.3921 1.3953 1.0814 1.4051 1.3987 1.0849 1.4005 1.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 16 4 4 4 8 8 11 5 5 5 10 10 12 6 6 6 11 11 13 4 4 4 12 12 14 7 7 7 13 13 26 8 8 17 8 8 9 9 9 15 15 15 20 1 1 17 2 2 18 3 3 19 4 5 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 29 30 32 15 16 16 17 8 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 17 18 18 9 28 28 15 19 19 20 31 31 17 21 21 18 21 21 19 20 20 108.8015 108.0173 107.333 107.6997 126.7544 125.6821 107.5634 105.0524 109.7162 106.1584 107.3556 114.0529 107.031 112.3398 111.8941 113.0541 108.6614 101.478 111.3115 110.3437 109.4706 108.8097 107.8468 102.3 113.4157 114.8141 106.4318 108.3812 106.5818 112.9438 112.2909 109.879 108.2673 107.9015 108.561 112.1344 111.0908 108.7737 104.5038 132.178 123.3182 112.0613 122.7858 125.152 110.819 130.0103 119.1706 116.7443 121.366 121.8896 115.394 126.1076 118.4984 116.6328 122.1052 121.262 118.7646 120.2289 121.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 29 29 29 30 30 30 32 32 32 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 4 4 4 8 8 8 22 22 22 5 5 5 10 10 10 23 23 23 6 6 6 11 11 11 24 24 24 4 4 4 12 12 12 25 25 25 8 8 18 18 8 8 17 17 9 9 15 15 15 15 31 31 1 1 17 17 2 2 18 18 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 11 22 12 14 25 10 12 23 11 13 24 13 26 27 4 11 22 4 11 22 17 18 17 18 9 28 9 28 8 28 15 19 5 12 23 5 12 23 5 12 23 6 13 24 6 13 24 6 13 24 4 14 25 4 14 25 4 14 25 7 26 27 7 26 27 7 26 27 9 19 9 19 20 31 20 31 1 21 1 21 2 21 2 21 3 20 3 20 3 19 3 19 -140.6074 -16.9239 103.4181 -7.4814 114.2729 -127.5103 -59.6182 54.2172 177.0731 -177.0711 -66.0248 59.1052 -59.4607 62.1125 179.8373 -147.082 93.9914 -30.9023 32.8917 -86.0349 149.0714 179.9902 -0.0164 0.0126 -179.994 -179.9944 0.3378 -0.0165 -179.6843 0.0126 179.6711 -0.0043 179.9886 155.0499 34.2357 -83.1513 -84.0224 155.1634 37.7764 37.9954 -82.8188 159.7942 -42.1441 -157.4279 78.3427 77.8523 -37.4315 -161.6609 -164.0606 80.6557 -43.5737 -87.1197 154.0737 29.1417 28.6444 -90.1621 144.9058 151.9373 33.1308 -91.8012 62.0014 -56.9268 -178.8823 179.6699 60.7417 -61.2139 -54.0981 -173.0263 65.0181 -0.0054 -179.9991 -179.9995 0.0067 -179.9972 -0.1223 -0.0049 179.8701 -0.0096 -179.9973 179.9828 -0.0049 -179.9945 0.0014 0.1312 -179.8729 0.0123 -179.9846 179.9986 0.0016 -0.0011 179.9958 -179.9968 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 12880 NPrTT= 64017 LenC2= 10624 LenP2D= 33393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.37D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00147 0.00225 0.00289 0.00307 0.00901 0.01097 0.01521 0.02003 0.02056 0.02085 0.02096 0.02109 0.02117 0.02127 0.02169 0.02357 0.02476 0.03118 0.03631 0.04044 0.04944 0.05021 0.05251 0.05315 0.05673 0.05682 0.05923 0.06212 0.06799 0.07374 0.07947 0.08510 0.10428 0.11495 0.13619 0.14106 0.14399 0.15897 0.15961 0.16070 0.16442 0.17510 0.17805 0.18898 0.20470 0.21812 0.23013 0.23617 0.24024 0.24087 0.24937 0.25026 0.25092 0.25364 0.26445 0.26483 0.28285 0.28771 0.30271 0.31362 0.32551 0.33478 0.34105 0.34166 0.34278 0.34363 0.34421 0.34552 0.35363 0.35498 0.35977 0.36594 0.38291 0.39613 0.40758 0.42144 0.44003 0.44177 0.44716 0.45656 0.45943 0.46486 0.48295 0.49717 0.50697 0.52655 0.53145 0.53417 0.61126 RFO step: Lambda=-1.58196302D-08. 1 2 0.00078588 0.00000030 0.00000067 0.00000065 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 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 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 3.39471 3.42403 3.40598 2.79897 2.83968 2.72382 1.88504 2.78603 1.86580 2.75570 1.87682 2.73978 2.66015 2.65753 2.52826 2.66725 2.94979 2.09060 2.93353 2.08462 2.91610 2.09167 2.90478 2.08971 2.10388 2.08655 2.71152 2.65705 2.05544 2.67088 2.65460 2.06421 2.66828 2.69615 1.89912 1.86028 1.94085 1.88070 2.21424 2.21076 1.85767 1.82444 1.89835 1.83014 1.92182 2.01112 1.89364 1.90746 1.98191 1.98005 1.86564 1.78073 1.91963 1.93649 1.80526 1.96595 1.93233 1.82097 1.96192 1.96851 1.85843 1.86417 1.86844 1.99630 1.95017 1.91882 1.93129 1.94171 1.84156 1.92101 1.92907 1.89765 1.83078 2.30961 2.14274 1.98057 2.13121 2.17090 1.93128 2.26995 2.08195 2.03229 2.15623 2.09465 2.07987 2.12641 2.07691 2.05009 2.09357 2.13953 2.09361 2.09665 2.09292 -2.57951 -0.41927 1.63079 0.04008 2.18018 -2.04822 -1.46609 0.55685 2.69701 2.96273 -1.36481 0.85749 -0.89411 1.24715 -2.98108 -2.11619 2.11875 -0.02569 0.98616 -1.06208 3.07667 3.11567 -0.03762 0.00689 3.13678 -3.11259 -0.00363 -0.00373 3.10524 -0.00127 -3.10938 0.00582 -3.13870 2.76182 0.62446 -1.43172 -1.43507 2.71076 0.65458 0.70199 -1.43537 2.79164 -0.67232 -2.73188 1.41270 1.46630 -0.59325 -2.73186 -2.77281 1.45082 -0.68779 -1.58968 2.63889 0.44473 0.35624 -1.69838 2.39065 2.49052 0.43591 -1.75825 0.97549 -1.17778 3.00899 3.02683 0.87356 -1.22286 -1.04588 3.08404 0.98761 -0.00805 3.13612 -3.13936 0.00481 -3.13680 0.00148 -0.00865 3.12963 0.00409 -3.13734 -3.14065 0.00111 -3.13780 0.00698 0.00698 -3.13143 -0.00114 3.13907 3.14028 -0.00270 0.00039 -3.13982 3.13872 -0.00149 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00001 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 -0.00001 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 0.00000 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 -0.00001 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 0.00001 0.00001 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 0.00000 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 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00006 -0.00001 0.00000 -0.00003 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-0.00054 0.00044 0.00036 0.00038 0.00030 0.00022 0.00024 0.00050 0.00042 0.00044 -0.00010 -0.00013 -0.00012 -0.00004 -0.00007 -0.00006 -0.00014 -0.00016 -0.00015 0.00028 0.00032 0.00028 0.00032 0.00036 0.00032 0.00037 0.00040 0.00036 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00007 0.00008 0.00005 -0.00003 0.00005 -0.00003 -0.00008 -0.00005 -0.00008 -0.00005 0.00001 -0.00003 0.00009 0.00005 -0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00010 0.00005 0.00000 -0.00013 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00004 -0.00002 0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00004 0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00004 0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00003 0.00005 0.00000 0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00006 0.00002 0.00003 0.00004 -0.00006 -0.00001 -0.00002 0.00002 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0.00001 0.00033 0.00038 -0.00015 -0.00011 -0.00002 -0.00006 0.00018 0.00007 -0.00062 -0.00058 -0.00070 -0.00056 -0.00051 -0.00064 -0.00073 -0.00068 -0.00080 0.00054 0.00045 0.00056 0.00038 0.00029 0.00040 0.00066 0.00057 0.00068 0.00003 -0.00001 0.00008 0.00012 0.00008 0.00017 -0.00003 -0.00007 0.00002 0.00019 0.00023 0.00022 0.00024 0.00029 0.00028 0.00022 0.00026 0.00025 -0.00027 -0.00017 -0.00006 0.00003 0.00028 0.00025 0.00001 -0.00001 0.00007 0.00005 -0.00005 -0.00006 -0.00008 -0.00002 -0.00006 0.00000 0.00003 0.00003 0.00005 0.00005 0.00006 0.00005 0.00000 -0.00001 3.39473 3.42402 3.40602 2.79888 2.83957 2.72392 1.88505 2.78588 1.86579 2.75569 1.87681 2.73982 2.66018 2.65748 2.52824 2.66727 2.94978 2.09059 2.93359 2.08461 2.91611 2.09169 2.90481 2.08970 2.10387 2.08655 2.71150 2.65706 2.05545 2.67087 2.65461 2.06421 2.66826 2.69612 1.89922 1.86023 1.94086 1.88071 2.21423 2.21075 1.85767 1.82442 1.89833 1.83028 1.92190 2.01112 1.89358 1.90733 1.98173 1.98004 1.86557 1.78083 1.91982 1.93648 1.80531 1.96602 1.93236 1.82096 1.96183 1.96847 1.85847 1.86418 1.86844 1.99630 1.95021 1.91873 1.93124 1.94174 1.84155 1.92093 1.92917 1.89765 1.83077 2.30961 2.14274 1.98060 2.13123 2.17086 1.93128 2.26995 2.08195 2.03229 2.15623 2.09466 2.07985 2.12644 2.07690 2.05006 2.09360 2.13952 2.09361 2.09664 2.09294 -2.57891 -0.41860 1.63142 0.03958 2.17970 -2.04879 -1.46664 0.55629 2.69637 2.96372 -1.36378 0.85854 -0.89481 1.24634 -2.98187 -2.11501 2.11978 -0.02445 0.98677 -1.06163 3.07732 3.11542 -0.03809 0.00713 3.13680 -3.11226 -0.00325 -0.00388 3.10513 -0.00129 -3.10944 0.00600 -3.13863 2.76119 0.62388 -1.43242 -1.43563 2.71025 0.65394 0.70126 -1.43605 2.79083 -0.67178 -2.73143 1.41326 1.46669 -0.59297 -2.73146 -2.77215 1.45138 -0.68711 -1.58965 2.63888 0.44481 0.35636 -1.69830 2.39082 2.49049 0.43584 -1.75823 0.97568 -1.17754 3.00920 3.02707 0.87385 -1.22259 -1.04566 3.08430 0.98786 -0.00831 3.13595 -3.13942 0.00484 -3.13653 0.00173 -0.00864 3.12962 0.00416 -3.13728 -3.14070 0.00105 -3.13788 0.00696 0.00692 -3.13143 -0.00111 3.13910 3.14033 -0.00264 0.00045 -3.13976 3.13871 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002514 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252175e-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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 19 20 21 10 13 11 29 12 30 14 32 10 15 16 16 17 11 22 12 23 13 24 14 25 26 27 17 18 28 19 20 31 21 21 1.7964 1.8119 1.8024 1.4812 1.5027 1.4414 0.9975 1.4743 0.9873 1.4583 0.9932 1.4498 1.4077 1.4063 1.3379 1.4114 1.561 1.1063 1.5524 1.1031 1.5431 1.1069 1.5371 1.1058 1.1133 1.1042 1.4349 1.4061 1.0877 1.4134 1.4048 1.0923 1.412 1.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 14 10 10 15 16 4 4 4 8 8 11 5 5 5 10 10 12 6 6 6 11 11 13 4 4 4 12 12 14 7 7 7 13 13 26 8 8 17 8 8 9 9 9 15 15 15 20 1 1 17 2 2 18 3 3 19 4 5 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 29 30 32 15 16 16 17 8 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 17 18 18 9 28 28 15 19 19 20 31 31 17 21 21 18 21 21 19 20 20 108.8113 106.5861 111.2024 107.7559 126.8664 126.6672 106.4369 104.5325 108.7674 104.8594 110.1119 115.2289 108.4974 109.2894 113.5549 113.4487 106.8935 102.0284 109.9864 110.9526 103.4336 112.6409 110.7143 104.334 112.4098 112.7874 106.4802 106.8088 107.0535 114.3796 111.7366 109.9401 110.6547 111.2517 105.5133 110.0656 110.5276 108.7273 104.8957 132.3309 122.77 113.4786 122.1092 124.3835 110.6543 130.0586 119.2869 116.4419 123.5431 120.0148 119.1676 121.8345 118.9979 117.4613 119.9525 122.5859 119.9552 120.1291 119.9156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 29 29 29 30 30 30 32 32 32 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 4 4 4 8 8 8 22 22 22 5 5 5 10 10 10 23 23 23 6 6 6 11 11 11 24 24 24 4 4 4 12 12 12 25 25 25 8 8 18 18 8 8 17 17 9 9 15 15 15 15 31 31 1 1 17 17 2 2 18 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 11 22 12 14 25 10 12 23 11 13 24 13 26 27 4 11 22 4 11 22 17 18 17 18 9 28 9 28 8 28 15 19 5 12 23 5 12 23 5 12 23 6 13 24 6 13 24 6 13 24 4 14 25 4 14 25 4 14 25 7 26 27 7 26 27 7 26 27 9 19 9 19 20 31 20 31 1 21 1 21 2 21 2 21 3 20 3 20 3 19 3 -147.795 -24.0222 93.4371 2.2967 124.9153 -117.3545 -84.0008 31.9054 154.5273 169.7522 -78.1977 49.1307 -51.2289 71.4563 -170.8032 -121.2488 121.3956 -1.4719 56.5031 -60.8526 176.2799 178.5146 -2.1555 0.3945 179.7245 -178.3384 -0.2077 -0.2135 177.9172 -0.0729 -178.1542 0.3337 -179.8342 158.2405 35.7789 -82.0317 -82.2234 155.315 37.5044 40.2211 -82.2405 159.949 -38.521 -156.5251 80.9419 84.0131 -33.991 -156.524 -158.8702 83.1257 -39.4073 -91.0819 151.1974 25.4814 20.411 -97.3097 136.9743 142.6964 24.9757 -100.7403 55.8916 -67.4816 172.4022 173.4246 50.0514 -70.0648 -59.9245 176.7023 56.5861 -0.461 179.6863 -179.8719 0.2754 -179.7256 0.0849 -0.4957 179.3148 0.2342 -179.7561 -179.946 0.0638 -179.7826 0.4 0.3998 -179.4176 -0.0653 179.8554 179.9248 -0.1546 0.0223 -179.8983 179.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.49839999999983 AuxInfo=1/0/N:18,14,16,20,15,13,21,19,17,12,11,10,2,3,1,9,8,7,6,5,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s8s9;s9s15;s15;s1s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s16;s5;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516658 0.000000 3.247132 3.193882 0.000000 6.977301 7.018334 8.085053 0.000000 7.216725 5.582133 7.330055 3.594478 0.000000 9.067097 7.357606 9.356893 3.049199 2.717532 0.000000 8.554978 9.701037 10.350657 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4.415739 2.253798 0.000000 2.774795 4.620631 4.100040 4.461758 5.031830 6.559023 6.553632 2.253645 1.411445 3.672493 4.658458 5.965091 5.815850 6.378675 1.434875 2.174818 0.000000 4.683954 2.757517 4.129997 4.275975 4.384849 5.509292 6.949582 2.573777 3.677158 3.226883 4.375671 5.494040 5.536282 6.623335 1.406052 3.644166 2.493968 0.000000 1.796402 4.125532 2.789932 5.768174 6.155476 7.758519 7.873561 3.593733 2.560760 4.951751 5.958838 7.288817 7.159516 7.768062 2.457765 3.564809 1.413368 2.887768 0.000000 4.130951 1.811917 2.804577 5.598668 5.621488 6.883231 8.178065 3.763041 4.202642 4.603408 5.717016 6.889878 6.912277 7.943960 2.389424 4.566599 2.808715 1.404753 2.457382 0.000000 2.810095 2.810704 1.802365 6.243593 6.404731 7.896439 8.601158 4.176624 3.794464 5.325151 6.402961 7.685743 7.631297 8.460178 2.799836 4.558199 2.434386 2.483491 1.411992 1.426742 0.000000 6.747024 5.192693 6.897435 2.131803 2.644124 2.814892 4.920657 2.084138 4.363910 1.106297 2.191215 2.833646 2.963762 4.301799 2.646629 3.421679 4.002091 2.793981 5.095867 4.193571 5.169240 0.000000 7.086885 7.511209 8.343319 2.843453 2.053923 3.333844 4.438822 2.677804 4.063854 2.197869 1.103133 2.202599 2.889903 3.312830 3.927046 2.857639 4.576689 4.863954 5.920997 6.117564 6.581172 3.082989 0.000000 9.401859 8.974155 10.372055 3.347844 2.976808 2.133806 4.113603 4.571190 6.324511 3.395877 2.223746 1.106864 2.220250 2.684087 5.833219 5.014261 6.752573 6.479198 8.103554 7.858337 8.588313 3.901624 2.467910 0.000000 9.226286 8.307560 9.906722 2.110827 4.436787 2.595108 2.723819 4.387100 6.311334 3.123574 3.322290 2.206365 1.105826 2.178318 5.493228 5.060384 6.538656 5.960348 7.817981 7.323506 8.157858 3.339767 3.930349 2.856241 0.000000 8.358941 9.285915 9.992428 2.747795 4.492352 4.210210 2.131416 4.100877 5.132517 3.500950 3.135771 2.777623 2.185548 1.113326 5.499689 3.877694 5.984651 6.557200 7.393124 7.834257 8.214075 4.461499 2.727314 2.713370 3.101219 0.000000 9.943276 10.202884 11.301128 3.413447 5.276329 4.040855 2.051090 5.387233 6.752331 4.420944 4.024980 2.934956 2.184557 1.104156 6.745569 5.463443 7.446562 7.591941 8.841729 8.940887 9.510466 5.113131 3.993861 2.686683 2.502538 1.802225 0.000000 5.370822 7.345428 7.331303 2.976492 4.249319 5.331835 4.068259 2.187889 2.148637 2.860462 3.194310 4.137420 3.819708 3.733005 3.291738 1.087690 3.231596 4.650750 4.591418 5.639658 5.637739 3.901469 2.565841 4.573448 4.812800 3.030969 4.737501 0.000000 8.317948 6.701080 8.507386 3.916184 0.997518 2.035013 6.148209 3.855326 5.867130 2.863161 1.973193 2.474715 3.778194 4.974331 4.532705 4.851035 5.702988 4.657508 6.777372 5.913347 6.865411 2.670348 2.835326 3.002941 4.263558 4.929633 5.398834 5.042346 0.000000 10.268037 8.477540 10.538657 3.865357 3.536168 0.987341 5.133034 5.303038 7.476561 3.867955 3.266108 2.049713 2.867425 4.040670 6.258492 6.230847 7.498928 6.419229 8.707197 7.788250 8.832145 3.701905 4.127609 2.369241 2.660556 4.568769 3.998448 6.114419 2.880424 0.000000 5.776006 2.864272 4.971974 4.153417 4.085902 4.865477 6.923997 2.960457 4.546730 3.103741 4.189861 5.116042 5.249868 6.514381 2.206244 4.250339 3.499241 1.092332 3.979695 2.168333 3.465510 2.331785 4.896872 6.143544 5.527634 6.586560 7.397656 5.145868 4.127780 5.723863 0.000000 7.993913 8.745888 9.432805 2.337704 5.752402 5.042353 0.993172 4.134330 5.082232 3.720507 4.328510 3.992224 2.562219 1.999061 5.269579 4.043083 5.737831 6.204171 7.013914 7.370171 7.739972 4.453409 4.310280 4.459159 2.896522 2.456192 2.870957 3.528351 6.048053 5.377284 6.262174 0.000000 0.4164089 0.1170176 0.1005565 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= 242 242 242 242 242 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 64017 LenC2= 10505 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2252.74155971840 -2252.75513448029 -0.013574761882 -2253.00149915794 -0.246364677650 -2252.99871832881 0.002780829125 -2253.03976570577 -0.041047376962 -2253.04311113511 -0.003345429336 -2253.04326585700 -0.000154721894 -2253.04332240662 -0.000056549621 -2253.04332409182 -0.000001685196 -2253.04330662846 0.000017463361 -2253.04331037558 -0.000003747118 -2253.04331016824 0.000000207338 -2253.04331044261 -0.000000274370 -2253.04331044650 -0.000000003892 -2253.04331044729 -0.000000000787 -2253.04331044729 0.000000000004 -2253.04331044734 -0.000000000057 -2253.04331044732 0.000000000022 -2253.04331045 18 2.247135451298e+03 -9.605661487373e+03 2.962932074385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77517960e+00 1.31974016e+00 -8.08666017e-02 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 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.030259697 -0.033426857 0.008053453 -0.018371795 0.030917171 -0.005343394 -0.033115459 0.002480903 0.001084423 -0.013352031 -0.017234496 -0.015046710 -0.016548901 0.003252745 0.023676524 -0.019397677 0.024602206 -0.006904857 0.023774807 -0.025459641 -0.014050154 0.034657824 0.018506826 -0.007806288 -0.012612078 -0.034984573 0.007502803 -0.020617795 -0.008830571 -0.009721124 0.004122229 0.006852659 0.000332850 0.019146100 -0.012656853 0.002201439 0.019382295 0.000310131 0.018667120 -0.001213806 0.010199592 0.005227052 -0.000164380 0.026898728 -0.006193339 0.019403912 -0.014683326 0.004970211 -0.024773453 -0.003018916 0.001702217 0.004014852 0.001231571 -0.000760766 0.023852782 0.018149334 -0.004513781 0.030173447 -0.006412341 -0.000675678 0.002635023 -0.016466912 0.003172482 -0.002974836 0.010296446 -0.000315667 -0.002488941 -0.000425740 0.003320872 0.003862336 -0.007390971 0.009392609 0.006612323 -0.000078215 -0.002926041 -0.007691203 0.004858383 0.013319643 0.006714859 -0.000149078 0.000576737 0.002767100 -0.001920484 -0.001082467 0.004727599 0.015873648 -0.009791360 0.011144198 0.007650722 -0.007110504 -0.000634092 0.006175551 -0.000393032 -0.012775546 -0.005117641 -0.010565272 0.034984573 0.014211979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2253.07739740014 -2253.07741565116 -0.000018251019 -2253.07741491203 0.000000739135 -2253.07741604620 -0.000001134173 -2253.07741604714 -0.000000000942 -2253.07741606760 -0.000000020455 -2253.07741606790 -0.000000000299 -2253.07741606796 -0.000000000065 -2253.07741606806 -0.000000000095 -2253.07741607 9 2.245369754511e+03 -9.491429277650e+03 2.907130267159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O 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1.17438 0.81396 0.73089 0.70026 0.77514 0.90787 0.87959 -0.03925 -0.02097 0.18528 0.51471 0.24473 0.51631 0.20818 0.51383 0.24056 0.51204 0.22899 0.51295 0.30116 0.51394 0.26540 0.51209 0.22047 0.47024 0.15492 0.48109 0.14732 0.50870 0.22474 0.47988 0.15696 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.040271 -0.006037 0.034568 -0.287909 -0.425827 -0.489617 -0.428522 -0.186753 -0.035270 -0.053408 -0.165314 -0.190439 -0.076426 -0.319886 0.393336 -0.207771 0.090534 -0.365882 -0.199410 -0.083859 -0.107154 0.240559 0.275512 0.245603 0.258976 0.185894 0.220656 0.267434 0.374840 0.371584 0.266560 0.363157 0.00000 3.27750479e+00 1.58983210e+00 8.02247528e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3306 4.0409 0.2039 9.2612 -135.7870 -148.4848 -150.2603 13.8176 7.4805 -4.4185 9.0570 -3.6407 -5.4163 13.8176 7.4805 -4.4185 426.4805 43.9686 28.8300 107.8293 93.9864 59.1489 85.3315 -7.4915 5.5380 -32.2961 -9642.2732 -2232.8601 -896.4562 497.8731 -145.7686 69.7842 179.0960 -310.9697 153.0822 -2073.0902 -1862.1108 -536.7860 -43.2744 -65.3431 -20.2444 0 -2253.0774161 5.099E-9 1.507E-5 6.7336852,-2.706793,-4.0268922,10.2730276,5.5615477,-3.2850819 C01 [X(C12H11Cl3N2O4)] 3.2775048 1.5898321 0.0802248 @ -0.000005520 -0.000014000 0.000006362 0.000001496 0.000008608 0.000001902 -0.000015144 0.000000073 0.000000319 0.000005655 0.000019982 0.000028313 -0.000022402 0.000008503 0.000010965 0.000011805 -0.000037071 0.000016067 -0.000006549 0.000005331 -0.000014240 -0.000007364 -0.000006052 0.000034329 0.000024963 -0.000008229 -0.000007065 0.000021024 -0.000013933 -0.000034586 0.000010310 -0.000029950 -0.000006338 0.000008606 0.000055233 -0.000023387 -0.000039453 -0.000009523 -0.000012354 0.000013834 0.000004783 0.000007552 -0.000002408 -0.000021865 -0.000027630 -0.000009968 0.000011182 -0.000010224 -0.000015021 0.000015698 0.000007551 0.000007211 0.000009555 0.000003615 0.000007580 0.000022044 -0.000011168 -0.000026654 -0.000026742 0.000010078 0.000036510 0.000009795 0.000003431 -0.000003116 0.000003043 0.000009963 0.000002180 0.000010031 0.000006123 -0.000001013 -0.000005709 0.000003885 0.000001438 -0.000001167 0.000002727 -0.000003046 0.000006438 -0.000010924 -0.000000457 -0.000005374 0.000000893 0.000003943 -0.000000906 0.000001510 0.000008058 -0.000000485 -0.000002928 -0.000007709 -0.000002915 -0.000000415 -0.000000936 -0.000001216 0.000002263 0.000002148 -0.000005160 0.000003411 342.49839999999983 AuxInfo=1/0/N:18,14,16,20,15,13,21,19,17,12,11,10,2,3,1,9,8,7,6,5,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s8s9;s9s15;s15;s1s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s16;s5;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000160418 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H11Cl3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.49839999999983 0 1 AuxInfo=1/0/N:18,14,16,20,15,13,21,19,17,12,11,10,2,3,1,9,8,7,6,5,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s8s9;s9s15;s15;s1s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s16;s5;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15774.inp" -scrdir="/scratch/" chk=000160418-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160418 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000429 0.000076 0.082014 0.029834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.907619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.8518182062 256 584 256 90 90 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 32 32 32 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 0 342.49839999999983 AuxInfo=1/0/N:18,14,16,20,15,13,21,19,17,12,11,10,2,3,1,9,8,7,6,5,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s8s9;s9s15;s15;s1s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s16;s5;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610999 0.000000 3.259690 3.236115 0.000000 7.123422 6.862221 8.016495 0.000000 7.593404 6.634386 8.077814 3.693685 0.000000 9.320989 7.651819 9.610878 3.230803 2.632666 0.000000 8.860139 9.522858 10.323867 2.812532 5.908309 4.948778 0.000000 5.006186 5.327978 5.976474 2.382768 3.253719 4.387664 4.797882 0.000000 3.234317 6.011884 5.349864 4.223693 5.071015 6.575968 5.842593 2.294962 0.000000 6.441439 5.875989 7.117052 1.481154 2.512465 2.976493 4.184660 1.449828 3.685089 0.000000 7.335259 6.937755 8.175722 2.411692 1.441383 2.376296 4.484048 2.543199 4.444282 1.560964 0.000000 8.686975 7.968737 9.468147 2.440289 2.503629 1.474306 3.856943 3.729083 5.693115 2.419996 1.552357 0.000000 8.493830 8.071301 9.417646 1.502694 3.728354 2.511261 2.463872 3.623190 5.455198 2.426373 2.444833 1.543136 0.000000 8.863851 9.270003 10.243915 2.440663 4.740328 3.832295 1.458254 4.367038 5.693187 3.517424 3.364792 2.588887 1.537146 0.000000 4.110680 4.053934 4.601920 3.542825 4.015378 5.319722 6.029223 1.407691 2.340890 2.555874 3.698520 4.932604 4.871666 5.719720 0.000000 4.531423 6.294833 6.270322 3.024010 4.077901 5.362004 4.717356 1.406305 1.337896 2.552413 3.232113 4.391762 4.153929 4.415739 2.253798 0.000000 2.774795 4.620631 4.100040 4.461757 5.031830 6.559023 6.553631 2.253644 1.411445 3.672493 4.658458 5.965090 5.815850 6.378675 1.434874 2.174818 0.000000 4.683954 2.757517 4.129997 4.275975 4.384850 5.509292 6.949583 2.573777 3.677158 3.226884 4.375671 5.494040 5.536282 6.623335 1.406053 3.644167 2.493968 0.000000 1.796402 4.125531 2.789932 5.768174 6.155476 7.758519 7.873561 3.593732 2.560760 4.951751 5.958838 7.288817 7.159516 7.768063 2.457764 3.564809 1.413368 2.887768 0.000000 4.130950 1.811917 2.804577 5.598669 5.621488 6.883232 8.178065 3.763041 4.202642 4.603409 5.717016 6.889879 6.912278 7.943960 2.389424 4.566599 2.808714 1.404754 2.457381 0.000000 2.810095 2.810704 1.802365 6.243593 6.404731 7.896439 8.601158 4.176623 3.794464 5.325151 6.402961 7.685744 7.631297 8.460179 2.799835 4.558200 2.434387 2.483491 1.411993 1.426742 0.000000 6.747024 5.192693 6.897435 2.131804 2.644125 2.814892 4.920658 2.084138 4.363910 1.106298 2.191216 2.833646 2.963763 4.301800 2.646630 3.421679 4.002090 2.793981 5.095867 4.193571 5.169240 0.000000 7.086885 7.511209 8.343319 2.843453 2.053923 3.333844 4.438822 2.677804 4.063854 2.197869 1.103133 2.202599 2.889903 3.312830 3.927046 2.857639 4.576689 4.863954 5.920998 6.117564 6.581172 3.082990 0.000000 9.401859 8.974155 10.372055 3.347845 2.976808 2.133807 4.113604 4.571190 6.324511 3.395877 2.223746 1.106864 2.220250 2.684088 5.833219 5.014261 6.752573 6.479198 8.103554 7.858337 8.588313 3.901624 2.467909 0.000000 9.226286 8.307560 9.906722 2.110827 4.436788 2.595109 2.723819 4.387101 6.311334 3.123574 3.322290 2.206365 1.105826 2.178318 5.493229 5.060383 6.538656 5.960349 7.817981 7.323506 8.157859 3.339767 3.930349 2.856241 0.000000 8.358941 9.285915 9.992429 2.747795 4.492352 4.210211 2.131416 4.100878 5.132517 3.500950 3.135772 2.777623 2.185548 1.113326 5.499690 3.877694 5.984651 6.557201 7.393124 7.834258 8.214076 4.461500 2.727314 2.713370 3.101219 0.000000 9.943276 10.202885 11.301129 3.413447 5.276329 4.040856 2.051091 5.387234 6.752331 4.420945 4.024981 2.934957 2.184558 1.104157 6.745570 5.463443 7.446562 7.591942 8.841729 8.940888 9.510467 5.113132 3.993860 2.686683 2.502538 1.802225 0.000000 5.370821 7.345428 7.331303 2.976492 4.249319 5.331836 4.068259 2.187890 2.148636 2.860462 3.194310 4.137421 3.819708 3.733006 3.291738 1.087689 3.231596 4.650751 4.591417 5.639658 5.637739 3.901470 2.565841 4.573449 4.812801 3.030970 4.737502 0.000000 8.317947 6.701080 8.507386 3.916184 0.997519 2.035013 6.148209 3.855326 5.867130 2.863161 1.973192 2.474715 3.778195 4.974332 4.532705 4.851035 5.702988 4.657508 6.777373 5.913347 6.865411 2.670349 2.835326 3.002941 4.263558 4.929633 5.398835 5.042346 0.000000 10.268037 8.477541 10.538657 3.865357 3.536168 0.987341 5.133034 5.303038 7.476561 3.867955 3.266108 2.049713 2.867425 4.040670 6.258492 6.230847 7.498927 6.419230 8.707197 7.788250 8.832145 3.701905 4.127609 2.369240 2.660555 4.568769 3.998448 6.114419 2.880424 0.000000 5.776006 2.864273 4.971975 4.153417 4.085902 4.865477 6.923997 2.960457 4.546730 3.103741 4.189860 5.116042 5.249868 6.514381 2.206244 4.250339 3.499240 1.092332 3.979695 2.168333 3.465511 2.331784 4.896872 6.143544 5.527634 6.586560 7.397656 5.145868 4.127780 5.723863 0.000000 7.993913 8.745887 9.432806 2.337704 5.752402 5.042354 0.993172 4.134330 5.082231 3.720506 4.328510 3.992224 2.562218 1.999061 5.269579 4.043082 5.737831 6.204171 7.013914 7.370171 7.739972 4.453409 4.310279 4.459159 2.896522 2.456191 2.870957 3.528351 6.048053 5.377283 6.262174 0.000000 C12H11Cl3N2O4 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 0 342.49839999999983 AuxInfo=1/0/N:18,14,16,20,15,13,21,19,17,12,11,10,2,3,1,9,8,7,6,5,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s8s9;s9s15;s15;s1s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s16;s5;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4164089 0.1170176 0.1005565 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= 12880 NPrTT= 64017 LenC2= 10505 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2252.80655732102 -2252.79599499940 0.010562321627 -2253.03046787810 -0.234472878703 -2253.01827583739 0.012192040713 -2253.06269911566 -0.044423278270 -2253.07703831654 -0.014339200882 -2253.07718794001 -0.000149623467 -2253.07727592648 -0.000087986471 -2253.07727832570 -0.000002399222 -2253.07741003058 -0.000131704883 -2253.07741325421 -0.000003223626 -2253.07741269983 0.000000554375 -2253.07741343623 -0.000000736398 -2253.07741344300 -0.000000006773 -2253.07741344429 -0.000000001291 -2253.07741344432 -0.000000000025 -2253.07741344438 -0.000000000060 -2253.07741344435 0.000000000032 -2253.07741344 18 2.245369706185e+03 -9.491429192418e+03 2.907130254582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.51D-14 1.01D-09 XBig12= 4.65D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.51D-14 1.01D-09 XBig12= 1.27D+02 2.22D+00. 96 vectors produced by pass 2 Test12= 1.51D-14 1.01D-09 XBig12= 9.17D-01 1.57D-01. 96 vectors produced by pass 3 Test12= 1.51D-14 1.01D-09 XBig12= 2.12D-03 6.28D-03. 83 vectors produced by pass 4 Test12= 1.51D-14 1.01D-09 XBig12= 6.48D-07 6.38D-05. 21 vectors produced by pass 5 Test12= 1.51D-14 1.01D-09 XBig12= 1.10D-10 1.44D-06. 2 vectors produced by pass 6 Test12= 1.51D-14 1.01D-09 XBig12= 1.70D-14 1.06D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.01D-09 XBig12= 8.59D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.066 -7.432 194.448 3.073 -14.416 103.873 444.801 -15.899 385.164 7.865 -44.149 171.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3649.300S Tue Sep 5 18:28:58 2017 -100.71850 -100.71639 -100.71370 -18.82068 -18.80938 -18.79018 -18.77767 -14.08776 -14.01695 -10.02961 -10.00843 -9.99895 -9.99315 -9.99238 -9.99105 -9.99018 -9.98617 -9.97857 -9.97685 -9.96142 -9.94625 -9.19744 -9.19524 -9.19245 -7.02367 -7.02173 -7.01890 -7.00930 -7.00876 -7.00707 -7.00630 -7.00452 -7.00335 -1.00658 -0.98442 -0.96306 -0.95912 -0.94484 -0.85448 -0.84429 -0.80364 -0.78197 -0.76562 -0.75206 -0.72474 -0.68696 -0.68379 -0.65532 -0.60817 -0.59587 -0.58190 -0.57214 -0.54761 -0.53249 -0.51573 -0.49977 -0.48546 -0.47442 -0.46438 -0.45482 -0.44816 -0.43971 -0.42973 -0.42066 -0.41410 -0.40539 -0.40199 -0.40086 -0.38110 -0.37824 -0.36963 -0.36672 -0.34888 -0.34382 -0.32983 -0.31532 -0.29897 -0.29651 -0.29313 -0.28758 -0.28112 -0.28064 -0.27628 -0.26819 -0.26068 -0.24731 -0.24165 -0.23632 -0.22480 -0.21795 -0.08210 -0.06715 -0.05201 -0.02808 -0.02198 -0.00427 0.00521 0.01364 0.02511 0.03748 0.04983 0.06728 0.07243 0.08373 0.08715 0.09456 0.09926 0.10256 0.10971 0.11701 0.12456 0.13065 0.14415 0.15260 0.16596 0.16991 0.18036 0.19334 0.19531 0.20515 0.21318 0.21655 0.22880 0.23772 0.25054 0.25846 0.26991 0.28021 0.28818 0.29878 0.29968 0.30740 0.31211 0.31924 0.32785 0.33429 0.33651 0.34511 0.34993 0.35470 0.35852 0.36036 0.36793 0.37422 0.37969 0.39767 0.40287 0.40812 0.41428 0.42396 0.43615 0.44350 0.45597 0.46423 0.48053 0.48355 0.49562 0.50375 0.52015 0.53760 0.54330 0.55726 0.58150 0.59882 0.60418 0.61380 0.61571 0.62138 0.63116 0.65414 0.65878 0.68065 0.69048 0.69419 0.69854 0.70614 0.72350 0.72917 0.74147 0.75006 0.76123 0.77441 0.79172 0.80491 0.82410 0.83747 0.84592 0.86364 0.88666 0.88915 0.90397 0.91473 0.92401 0.94685 0.95278 0.96759 0.97814 0.98168 1.00172 1.01557 1.02789 1.04740 1.05939 1.06240 1.08143 1.10534 1.11700 1.12729 1.14954 1.16760 1.21167 1.22304 1.23779 1.25202 1.29678 1.32808 1.35610 1.47181 1.49775 1.62772 1.64787 1.75191 1.78618 5.83633 5.84117 5.87005 5.87443 5.89206 5.89997 5.90401 5.91807 5.97961 8.70938 8.86297 8.93690 22.24003 22.38019 22.46455 22.47320 22.51563 22.53324 22.54836 22.58632 22.60371 22.63172 22.67239 22.76225 31.48366 31.53794 41.44641 41.47413 41.50422 41.53368 217.60039 217.77545 217.85309 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.040303 -0.006048 0.034578 -0.288045 -0.425808 -0.489612 -0.428547 -0.186846 -0.035289 -0.053142 -0.165415 -0.190408 -0.076489 -0.319724 0.393298 -0.207728 0.090428 -0.365807 -0.199410 -0.083835 -0.107088 0.240516 0.275477 0.245620 0.258975 0.185839 0.220628 0.267439 0.374851 0.371583 0.266557 0.363149 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 Cl O O O O N N C C C C C C C C C C C C 0.040303 -0.006048 0.034578 -0.288045 -0.050957 -0.118028 -0.065398 -0.186846 -0.035289 0.187374 0.110062 0.055212 0.182486 0.086743 0.393298 0.059710 0.090428 -0.099250 -0.199410 -0.083835 -0.107088 0.00000 3.30724251e+00 1.51397386e+00 2.12251555e-01 2.69065702e+02 -7.43189665e+00 1.94448402e+02 3.07261279e+00 -1.44160123e+01 1.03872944e+02 -8.5128 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