Gaussian 09 GINC-KIMIK2071 CBGUSER 000289053 EM64L-G09RevD.01 13-Apr-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 295.6137999999998 0 1 AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18713.inp" -scrdir="/scratch/" chk=000289053.chk nprocshared=4 mem=3GB #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 000289053 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 19 9 12 18 20 18 8 12 22 9 12 13 9 10 11 14 15 23 24 25 18 26 27 16 28 17 29 19 30 19 31 21 32 33 34 35 36 1.7243 1.1991 1.2058 1.3645 1.4759 1.2091 1.4999 1.4062 1.0126 1.4299 1.4517 1.4646 1.5714 1.5177 1.5234 1.4065 1.4023 1.1003 1.1006 1.0974 1.5244 1.1201 1.1211 1.3956 1.0999 1.3978 1.0907 1.3971 1.0913 1.3959 1.09 1.5116 1.1036 1.1035 1.0972 1.0992 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 12 9 9 12 6 6 6 9 9 10 2 2 7 8 8 14 8 8 8 23 23 24 3 3 6 7 7 7 18 18 26 10 10 16 10 10 17 14 14 19 15 15 19 4 4 5 1 1 16 4 4 4 21 21 32 20 20 20 34 34 35 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 12 22 22 12 13 13 9 10 11 10 11 11 7 8 8 14 15 15 23 24 25 24 25 25 6 7 7 18 26 27 26 27 27 16 28 28 17 29 29 19 30 30 19 31 31 5 13 13 16 17 17 21 32 33 32 33 33 34 35 36 35 36 36 117.125 112.8427 120.8827 122.5215 112.6098 124.1442 121.9406 102.2723 109.889 110.0725 110.3204 108.0902 115.381 124.6951 129.4761 105.7876 119.4371 121.0134 119.535 111.657 110.9655 112.174 107.2896 106.4149 108.0829 128.2008 125.6894 106.0082 110.3451 109.9172 110.0278 109.5463 109.7339 107.2148 120.4921 121.0249 118.4829 120.5538 120.6662 118.78 118.8041 120.3896 120.8061 118.7689 120.5899 120.6411 122.9195 108.1195 128.9606 119.111 119.0439 121.845 103.582 107.4007 107.4447 113.8119 113.8356 110.1597 111.186 111.5592 111.513 107.8902 107.8682 106.6056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 12 12 12 22 22 22 8 8 22 22 12 12 13 13 9 9 13 13 9 9 9 12 12 12 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 8 8 15 15 8 8 14 14 7 7 26 26 27 27 10 10 28 28 10 10 29 29 14 14 30 30 15 15 31 31 4 4 4 32 32 32 33 33 33 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 20 20 20 8 8 8 8 8 8 12 12 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 5 13 21 32 33 9 10 11 9 10 11 3 7 3 7 2 8 2 8 3 6 3 6 18 26 27 18 26 27 2 7 2 7 2 7 14 15 14 15 14 15 23 24 25 23 24 25 23 24 25 16 28 16 28 17 29 17 29 4 5 4 5 4 5 19 30 19 30 19 31 19 31 1 17 1 17 1 16 1 16 34 35 36 34 35 36 34 35 36 -0.1496 -179.9424 179.8985 -59.3721 59.1214 -6.7341 110.4358 -121.4306 -165.4316 -48.2616 79.8719 -176.3889 7.1481 -18.0903 165.4468 178.2802 0.4248 -14.5903 167.5543 178.8462 -4.576 11.3934 -172.0287 -80.0016 40.9214 158.7691 85.9751 -153.1019 -35.2542 -174.14 3.5756 68.9998 -113.2846 -58.0005 119.7151 -72.2822 106.3258 39.7431 -141.649 162.5756 -18.8165 55.1344 174.7775 -64.2176 -55.8084 63.8347 -175.1604 -179.8183 -60.1752 60.8298 179.0045 -1.1344 0.3757 -179.7631 -178.9451 1.1402 -0.3385 179.7467 -176.9794 3.2443 61.8764 -117.8999 -55.5755 124.6482 -0.1802 179.7091 179.9551 -0.1555 0.1073 -179.7842 -179.9763 0.1321 -179.9661 -0.0558 0.145 -179.9447 -179.9973 0.0924 -0.1058 179.9839 179.6945 -59.8157 59.2643 63.4056 -176.1046 -57.0246 -63.9524 56.5374 175.6173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 65465 LenC2= 11036 LenP2D= 35101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00276 0.00480 0.00529 0.00610 0.00615 0.00709 0.00842 0.01158 0.01388 0.01660 0.02036 0.02085 0.02111 0.02128 0.02133 0.02135 0.02138 0.02153 0.02212 0.02873 0.04039 0.04223 0.04627 0.05328 0.05497 0.05562 0.05628 0.05690 0.05783 0.05853 0.06585 0.07157 0.09449 0.09706 0.11180 0.12822 0.13260 0.13497 0.15447 0.15929 0.15963 0.15994 0.15996 0.16000 0.16001 0.16008 0.16031 0.16086 0.16111 0.18954 0.21628 0.21998 0.22243 0.23097 0.23517 0.24081 0.24491 0.24823 0.24938 0.24998 0.25046 0.25362 0.25577 0.26054 0.28361 0.29392 0.30182 0.30415 0.31200 0.31501 0.31612 0.31732 0.32056 0.33284 0.33298 0.33639 0.33657 0.33760 0.33795 0.33861 0.34022 0.34057 0.34643 0.34798 0.34978 0.35183 0.36138 0.38169 0.39849 0.41720 0.42102 0.43455 0.45166 0.45605 0.45616 0.46194 0.48097 0.51546 0.82203 1.00479 1.03634 RFO step: Lambda=-6.85039781D-08. 1 2 3 0.00190773 0.00000225 0.00000000 0.00000159 0.00000019 0.00000019 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 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 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 3.44652 2.36604 2.36911 2.61229 2.83850 2.36325 2.80842 2.61156 1.92410 2.64451 2.72193 2.74207 2.95658 2.91828 2.91988 2.68576 2.67265 2.08421 2.08457 2.08645 2.90450 2.08464 2.08572 2.66309 2.07298 2.67235 2.06683 2.66304 2.06667 2.65633 2.06690 2.87965 2.08742 2.08743 2.08846 2.08467 2.08471 2.03165 1.99700 2.15603 2.12426 1.96550 2.17648 2.13235 1.75619 1.93480 1.94427 1.92142 1.89525 1.99643 2.20370 2.21496 1.86429 2.07375 2.13393 2.07549 1.91503 1.92265 1.94029 1.89183 1.88583 1.90720 2.26175 2.18018 1.84117 1.93471 1.91607 1.90680 1.90546 1.89876 1.90167 2.10857 2.10386 2.07054 2.11056 2.10779 2.06482 2.07459 2.10461 2.10396 2.07289 2.10745 2.10283 2.17641 1.91261 2.19415 2.07996 2.07907 2.12413 1.86296 1.88311 1.88311 1.96921 1.96895 1.89266 1.91317 1.93709 1.93745 1.89063 1.89070 1.89357 -0.00514 3.13238 -3.13894 -1.01797 1.02359 -0.03245 1.99999 -2.03874 -3.05912 -1.02667 1.21778 -3.12138 0.03405 -0.09239 3.06304 3.12056 0.00087 -0.16143 3.00207 3.13386 -0.02073 0.12861 -3.02599 -1.47388 0.63270 2.71709 1.51451 -2.66211 -0.57772 -3.10190 0.01760 1.13892 -2.02477 -1.05905 2.06045 -1.00405 2.13128 0.92365 -2.22421 3.06310 -0.08476 0.90410 2.98551 -1.18088 -1.01433 1.06708 -3.09932 3.11526 -1.08652 1.03027 3.12283 -0.04158 -0.01271 3.10606 -3.11916 0.02936 0.01616 -3.11850 3.11611 -0.02961 1.00326 -2.14245 -1.07005 2.06742 -0.00045 3.13402 -3.11965 0.01483 -0.00636 3.13929 3.12848 -0.00906 -3.13701 0.01067 0.01170 -3.12380 3.14036 -0.00732 -0.00528 3.13023 -3.14007 -1.05234 1.05508 1.07767 -3.11779 -1.01037 -1.07476 1.01297 3.12038 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00009 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 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0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00014 0.00004 0.00010 -0.00003 -0.00004 0.00008 -0.00003 -0.00008 0.00010 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00314 -0.00325 -0.00323 -0.00074 -0.00085 -0.00070 0.00138 0.00128 0.00142 0.00021 0.00053 -0.00185 -0.00154 -0.00084 -0.00043 -0.00014 0.00027 0.00027 -0.00003 -0.00041 -0.00071 -0.00169 -0.00187 -0.00182 -0.00094 -0.00112 -0.00106 0.00108 0.00067 0.00107 0.00065 0.00107 0.00065 0.00215 0.00210 0.00214 0.00209 0.00206 0.00200 -0.00070 -0.00071 -0.00065 -0.00070 -0.00071 -0.00065 -0.00057 -0.00059 -0.00053 -0.00007 0.00004 -0.00002 0.00009 -0.00004 -0.00001 -0.00009 -0.00006 0.00105 0.00102 0.00134 0.00131 0.00127 0.00124 0.00008 0.00011 -0.00004 0.00000 0.00014 0.00006 0.00012 0.00003 0.00009 -0.00002 0.00006 -0.00006 -0.00020 -0.00009 -0.00011 0.00000 -0.00029 -0.00031 -0.00028 -0.00016 -0.00017 -0.00015 -0.00017 -0.00018 -0.00015 3.44624 2.36602 2.36913 2.61238 2.83837 2.36313 2.80839 2.61163 1.92408 2.64447 2.72182 2.74215 2.95662 2.91824 2.91992 2.68575 2.67261 2.08417 2.08454 2.08641 2.90445 2.08469 2.08577 2.66308 2.07300 2.67232 2.06679 2.66297 2.06665 2.65626 2.06687 2.87967 2.08743 2.08742 2.08846 2.08462 2.08467 2.03166 1.99690 2.15609 2.12409 1.96549 2.17653 2.13241 1.75622 1.93484 1.94426 1.92130 1.89521 1.99651 2.20370 2.21496 1.86428 2.07370 2.13397 2.07549 1.91502 1.92258 1.94023 1.89186 1.88583 1.90731 2.26166 2.18018 1.84125 1.93467 1.91587 1.90698 1.90544 1.89878 1.90172 2.10858 2.10387 2.07052 2.11055 2.10776 2.06485 2.07453 2.10463 2.10400 2.07287 2.10747 2.10284 2.17627 1.91265 2.19426 2.07993 2.07903 2.12421 1.86293 1.88304 1.88321 1.96916 1.96900 1.89267 1.91316 1.93709 1.93748 1.89062 1.89067 1.89358 -0.00514 3.13235 3.14111 -1.02122 1.02036 -0.03319 1.99915 -2.03944 -3.05774 -1.02539 1.21920 -3.12117 0.03458 -0.09424 3.06150 3.11972 0.00045 -0.16157 3.00234 3.13413 -0.02076 0.12820 -3.02669 -1.47557 0.63082 2.71527 1.51357 -2.66323 -0.57878 -3.10082 0.01827 1.13999 -2.02411 -1.05798 2.06111 -1.00190 2.13338 0.92579 -2.22212 3.06515 -0.08275 0.90341 2.98480 -1.18153 -1.01503 1.06637 -3.09997 3.11468 -1.08711 1.02974 3.12276 -0.04154 -0.01273 3.10615 -3.11920 0.02935 0.01608 -3.11857 3.11717 -0.02858 1.00460 -2.14115 -1.06878 2.06866 -0.00037 3.13414 -3.11968 0.01483 -0.00621 3.13935 3.12859 -0.00903 -3.13691 0.01065 0.01176 -3.12386 3.14016 -0.00741 -0.00539 3.13023 -3.14036 -1.05265 1.05480 1.07751 -3.11796 -1.01052 -1.07493 1.01278 3.12023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.007972 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976561e-07 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 19 9 12 18 20 18 8 12 22 9 12 13 9 10 11 14 15 23 24 25 18 26 27 16 28 17 29 19 30 19 31 21 32 33 34 35 36 1.8238 1.2521 1.2537 1.3824 1.5021 1.2506 1.4862 1.382 1.0182 1.3994 1.4404 1.451 1.5646 1.5443 1.5451 1.4212 1.4143 1.1029 1.1031 1.1041 1.537 1.1031 1.1037 1.4092 1.097 1.4141 1.0937 1.4092 1.0936 1.4057 1.0938 1.5238 1.1046 1.1046 1.1052 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 8 8 12 9 9 12 6 6 6 9 9 10 2 2 7 8 8 14 8 8 8 23 23 24 3 3 6 7 7 7 18 18 26 10 10 16 10 10 17 14 14 19 15 15 19 4 4 5 1 1 16 4 4 4 21 21 32 20 20 20 34 34 35 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 12 22 22 12 13 13 9 10 11 10 11 11 7 8 8 14 15 15 23 24 25 24 25 25 6 7 7 18 26 27 26 27 27 16 28 28 17 29 29 19 30 30 19 31 31 5 13 13 16 17 17 21 32 33 32 33 33 34 35 36 35 36 36 116.4048 114.4199 123.5311 121.7111 112.6151 124.7034 122.1747 100.6223 110.8558 111.3983 110.0891 108.5898 114.3868 126.2628 126.9079 106.816 118.8169 122.2653 118.9168 109.7233 110.1598 111.1705 108.3939 108.0501 109.2744 129.5888 124.915 105.4912 110.8505 109.7828 109.2514 109.1749 108.7908 108.9576 120.8121 120.5422 118.6331 120.9261 120.7675 118.3053 118.8653 120.5853 120.5481 118.7681 120.7482 120.4833 124.6993 109.5845 125.7158 119.1732 119.122 121.704 106.7396 107.8944 107.8943 112.8272 112.8128 108.4415 109.6164 110.9871 111.0077 108.325 108.329 108.4934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 12 12 12 22 22 22 8 8 22 22 12 12 13 13 9 9 13 13 9 9 9 12 12 12 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 8 8 15 15 8 8 14 14 7 7 26 26 27 27 10 10 28 28 10 10 29 29 14 14 30 30 15 15 31 31 4 4 4 32 32 32 33 33 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 18 18 20 20 20 8 8 8 8 8 8 12 12 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 13 21 32 33 9 10 11 9 10 11 3 7 3 7 2 8 2 8 3 6 3 6 18 26 27 18 26 27 2 7 2 7 2 7 14 15 14 15 14 15 23 24 25 23 24 25 23 24 25 16 28 16 28 17 29 17 29 4 5 4 5 4 5 19 30 19 30 19 31 19 31 1 17 1 17 1 16 1 16 34 35 36 34 35 36 34 35 -0.2946 179.4719 180.1522 -58.3257 58.6471 -1.8593 114.5912 -116.811 -175.2744 -58.824 69.7738 -178.8417 1.951 -5.2934 175.4992 178.7947 0.05 -9.2493 172.006 179.5572 -1.1877 7.3686 -173.3763 -84.4468 36.2508 155.6775 86.7749 -152.5275 -33.1008 -177.726 1.0082 65.2552 -116.0106 -60.6789 118.0553 -57.5278 122.1134 52.9212 -127.4376 175.5025 -4.8563 51.8012 171.0571 -67.6596 -58.1169 61.139 -177.5777 178.491 -62.2531 59.0302 178.9253 -2.3823 -0.7282 177.9643 -178.7148 1.682 0.9261 -178.6771 178.54 -1.6964 57.4827 -122.7536 -61.3094 118.4542 -0.0256 179.5664 -178.7426 0.8494 -0.3642 179.8681 179.2486 -0.5191 -179.7373 0.6116 0.6706 -178.9806 179.9293 -0.4194 -0.3024 179.349 -179.9126 -60.2946 60.4515 61.746 -178.636 -57.8899 -61.5793 58.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6137999999998 AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.983561 0.000000 8.214599 4.640865 0.000000 8.903490 4.599315 4.551273 0.000000 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AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057275 0.000000 8.498722 4.706261 0.000000 9.228265 4.622103 4.604453 0.000000 7.004300 3.786017 3.765261 2.333052 0.000000 6.826731 3.573302 2.385332 5.658835 4.162759 0.000000 7.659610 2.366171 2.390299 3.660660 2.804490 2.246756 0.000000 6.184977 2.523540 3.632161 5.799269 4.263646 1.486151 2.381812 0.000000 6.877175 1.252055 3.556731 4.511675 3.380358 2.348126 1.399417 1.564557 0.000000 4.641391 3.161484 4.585229 6.293050 4.354508 2.495522 3.442549 1.544288 2.548029 0.000000 6.995565 3.098667 4.623083 6.979890 5.699427 2.504334 3.441803 1.545133 2.525192 2.596672 0.000000 7.649333 3.567653 1.253678 4.532949 3.396365 1.381981 1.440385 2.411785 2.362901 3.460534 3.486686 0.000000 8.576104 2.977041 2.940999 2.386978 2.484037 3.633087 1.451042 3.791701 2.525086 4.706062 4.790288 2.531038 0.000000 4.106287 3.606309 4.555392 5.683862 3.491069 3.038318 3.578176 2.553549 3.026252 1.421244 3.904689 3.613786 4.577334 0.000000 4.107179 4.071861 5.877911 7.630721 5.685242 3.622786 4.766567 2.591719 3.711140 1.414306 2.946925 4.762160 6.045290 2.442150 0.000000 2.796045 4.750564 5.810631 6.599268 4.331266 4.356858 4.948148 3.861064 4.361770 2.461255 5.057033 4.966152 5.831358 1.409249 2.827147 0.000000 2.792411 5.120853 6.905719 8.349009 6.250120 4.788431 5.875042 3.890798 4.870095 2.460863 4.359812 5.863638 7.054221 2.828549 1.414149 2.458426 0.000000 8.089544 3.614789 3.592737 1.382366 1.250577 4.342166 2.460793 4.475561 3.298173 4.942610 5.739614 3.316369 1.536995 4.368529 6.303334 5.382027 7.057076 0.000000 1.823817 5.385383 6.854181 7.880060 5.663970 5.060530 5.926784 4.361285 5.110058 2.817582 5.217263 5.923873 6.942474 2.426793 2.426741 1.409221 1.405670 6.645998 0.000000 9.296435 5.700947 5.680774 1.502069 2.780425 6.715482 4.910497 6.841154 5.648138 7.061630 8.138444 5.668247 3.792780 6.199895 8.354964 6.850743 8.863547 2.452335 8.178722 0.000000 10.759465 6.819242 6.800299 2.428342 4.264930 8.027891 6.087244 8.164213 6.870711 8.492859 9.371667 6.891601 4.794359 7.693149 9.784663 8.355206 10.328417 3.715884 9.666632 1.523847 0.000000 6.827889 4.539660 2.719267 6.487531 4.888446 1.018191 3.220699 2.217453 3.338864 2.878613 2.961417 2.103771 4.550562 3.408196 3.776475 4.555725 4.841051 5.175729 5.141593 7.472246 8.807027 0.000000 8.053811 3.336437 4.390457 6.911949 5.945556 2.695410 3.348623 2.180385 2.736448 3.536028 1.102914 3.383684 4.586010 4.721877 4.038861 5.975621 5.452988 5.766619 6.257135 8.196172 9.323662 3.194154 0.000000 6.937605 2.875279 5.514841 7.242084 6.033763 3.450586 3.955768 2.186121 2.768589 2.874552 1.103108 4.319170 5.170298 4.189910 2.943578 5.213212 4.274755 6.063192 5.226803 8.367183 9.565406 3.987472 1.789155 0.000000 6.892023 4.145589 5.082064 7.899936 6.457856 2.841183 4.312588 2.199704 3.503782 2.865676 1.104104 4.053397 5.720724 4.230561 2.847474 5.230224 4.186986 6.612406 5.189616 9.013574 10.296296 2.916481 1.786082 1.799989 0.000000 9.025367 2.714198 3.924507 2.627780 3.189821 4.327375 2.099043 4.182762 2.710223 5.137956 4.947931 3.394855 1.103141 5.148023 6.371931 6.376871 7.411459 2.166350 7.393311 4.061457 4.858756 5.304957 4.678022 5.126289 5.977654 0.000000 9.438168 3.963155 2.616379 2.651708 3.164109 3.964926 2.092800 4.446667 3.378609 5.488907 5.351990 2.666506 1.103716 5.382905 6.844161 6.657065 7.897178 2.161807 7.795232 4.071584 4.884300 4.765069 4.977214 5.865428 6.211771 1.796162 0.000000 4.957248 3.487327 3.847197 4.693840 2.453370 2.896382 2.960087 2.753900 2.803177 2.192678 4.270358 3.040537 3.757173 1.096974 3.442700 2.161234 3.925178 3.382518 3.415469 5.200088 6.700352 3.398414 4.888416 4.655619 4.746871 4.447705 4.518098 0.000000 4.951750 4.317233 6.281782 8.271833 6.482435 3.918163 5.151174 2.822235 4.020513 2.186111 2.561297 5.143017 6.484705 3.442318 1.093719 3.920583 2.159356 6.956290 3.409777 9.118514 10.502257 4.032205 3.642829 2.420617 2.251458 6.714026 7.239293 4.361379 0.000000 2.927351 5.399214 6.153059 6.494763 4.222163 5.060723 5.431289 4.732608 5.035798 3.454095 6.035219 5.458933 6.111332 2.179546 3.920713 1.093636 3.446758 5.396049 2.179125 6.510265 8.004516 5.258359 6.895075 6.214877 6.255537 6.707584 6.906026 2.491515 5.014045 0.000000 2.921508 5.970063 7.903016 9.404644 7.330371 5.707304 6.873128 4.775393 5.802473 3.453625 4.981662 6.853562 8.075863 3.922271 2.185796 3.447010 1.093757 8.122196 2.175335 9.916162 11.370420 5.688900 6.081273 4.784920 4.664100 8.380741 8.922350 5.018807 2.492078 4.346215 0.000000 9.107298 6.167874 5.419152 2.120379 2.722432 6.610931 5.071254 6.920757 5.914486 7.063002 8.310456 5.564484 4.109617 6.085017 8.378517 6.667697 8.825736 2.702632 8.049459 1.104614 2.201894 7.252544 8.404692 8.652763 9.095104 4.629445 4.268453 5.037179 9.201898 6.230834 9.896997 0.000000 8.623287 5.440879 6.147972 2.120384 2.723261 6.812593 5.066184 6.731279 5.546127 6.759040 8.038528 5.933935 4.116725 5.835481 7.960252 6.336978 8.349600 2.704937 7.610602 1.104620 2.201721 7.592689 8.220866 8.153127 8.915000 4.283971 4.644878 4.933007 8.762001 5.954104 9.367149 1.792297 0.000000 11.031071 7.680085 7.661024 3.400722 4.913206 8.862543 7.014000 8.990823 7.748408 9.181306 10.257591 7.769205 5.787664 8.264711 10.440073 8.776098 10.864808 4.579336 10.090334 2.162010 1.105168 9.604145 10.277039 10.436148 11.157103 5.891742 5.911151 7.286579 11.219421 8.302794 11.895521 2.552464 2.551193 0.000000 11.062569 6.645473 7.234524 2.681699 4.682891 8.301100 6.218590 8.283774 6.877236 8.671063 9.378250 7.198654 4.879870 7.985976 9.916654 8.688006 10.505032 3.993530 9.932443 2.177895 1.103158 9.154928 9.296011 9.465376 10.363959 4.691742 5.054567 7.057625 10.568147 8.420741 11.515726 3.115242 2.548890 1.790248 0.000000 11.443738 7.253732 6.628675 2.683331 4.683303 8.138179 6.224524 8.439865 7.178968 8.910986 9.613864 6.899311 4.875865 8.170781 10.256233 8.932385 10.887779 3.993426 10.272815 2.178170 1.103179 8.876665 9.460749 9.900273 10.520818 5.010962 4.713559 7.131630 10.936569 8.618676 11.951102 2.548522 3.115349 1.790310 1.790532 0.000000 0.3812941 0.1551438 0.1238532 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 65465 LenC2= 10969 LenP2D= 34754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1411.21186220803 -1410.98771755462 0.224144653403 -1411.54298254088 -0.555264986261 -1411.63491311190 -0.091930571022 -1411.69520837435 -0.060295262448 -1411.70361613329 -0.008407758937 -1411.70419732800 -0.000581194709 -1411.70427107767 -0.000073749672 -1411.70428498386 -0.000013906193 -1411.70423877760 0.000046206263 -1411.70423990657 -0.000001128974 -1411.70423954964 0.000000356934 -1411.70424118278 -0.000001633136 -1411.70424126502 -0.000000082246 -1411.70424126836 -0.000000003342 -1411.70424126857 -0.000000000209 -1411.70424126852 0.000000000048 -1411.70424126856 -0.000000000032 -1411.70424127 18 1.406949319301e+03 -6.919006188607e+03 2.298968731262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. 3.86453613e-01 2.03803041e-01 -1.09491436e-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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026441816 -0.037899873 0.005912491 0.006364985 -0.023740513 -0.073623581 0.040145161 0.009856084 0.057487122 0.012215668 0.010091052 -0.004189306 -0.052615369 -0.033500467 0.015452329 0.017114834 -0.009928625 -0.016236827 -0.007476630 -0.001586856 0.001009465 0.011146352 0.007129759 0.005135541 0.002583088 0.027490736 0.084229438 -0.000101823 0.003745025 -0.004115042 -0.005177129 0.007492005 -0.009250942 -0.044994337 -0.005822431 -0.056991357 -0.003080036 0.016311942 -0.003614263 0.012059255 -0.002001927 0.002660769 -0.003586343 0.006640917 -0.002034597 0.005698547 -0.003573660 0.001771025 -0.006245845 0.002707807 -0.000833345 0.040720938 0.032649307 -0.013348480 0.012142561 0.018749432 -0.002851275 0.001335041 0.000361080 -0.000299037 0.008871120 -0.004394062 0.000016052 -0.001109356 0.001725371 0.006151053 0.003518664 -0.000288989 0.001678721 -0.000594528 -0.002012492 -0.001921436 -0.003425738 0.000519638 0.003020204 -0.004384061 -0.002357510 0.008686085 -0.007955563 -0.006068538 -0.004827531 -0.002416644 0.000294208 -0.000615818 -0.001113475 0.001394293 -0.001426803 0.000042910 -0.001784796 0.000384813 -0.002803550 -0.000730759 -0.000090907 0.000198209 -0.004007826 -0.000180050 0.000467160 -0.003614609 0.001880472 0.001039890 -0.005124595 0.001114014 -0.001507618 -0.000220213 -0.003633415 -0.000634522 0.001500086 0.003494418 0.084229438 0.018364141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.72487735048 -1411.72489175659 -0.000014406110 -1411.72489131206 0.000000444529 -1411.72489186276 -0.000000550704 -1411.72489187326 -0.000000010493 -1411.72489187755 -0.000000004289 -1411.72489187779 -0.000000000244 -1411.72489187782 -0.000000000031 -1411.72489187783 -0.000000000005 -1411.72489188 9 1.406022969877e+03 -6.868966745260e+03 2.274506787954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 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 -100.705523 -18.821383 -18.778503 -18.767940 -18.757882 -14.067371 -14.045349 -10.048366 -10.045868 -10.028717 -9.990613 -9.973601 -9.969828 -9.968564 -9.936921 -9.927751 -9.927216 -9.925073 -9.920316 -9.913621 -9.904334 -9.184543 -7.010274 -6.996629 -6.996216 -1.025432 -0.999370 -0.971564 -0.948074 -0.910296 -0.858873 -0.815320 -0.772144 -0.730362 -0.728041 -0.698887 -0.696539 -0.668924 -0.623221 -0.605493 -0.586396 -0.566936 -0.557921 -0.539502 -0.518536 -0.493132 -0.479349 -0.475231 -0.456129 -0.449170 -0.441514 -0.426924 -0.422706 -0.416204 -0.410816 -0.402138 -0.392678 -0.389874 -0.381068 -0.373180 -0.368727 -0.363315 -0.359893 -0.358080 -0.356135 -0.353837 -0.346718 -0.330235 -0.326618 -0.322074 -0.315626 -0.294633 -0.272088 -0.271156 -0.255955 -0.251711 -0.246330 -0.244492 -0.238198 -0.228182 -0.221587 -0.067172 -0.060438 -0.059077 -0.054563 -0.016864 -0.003268 0.035689 0.052296 0.065812 0.070334 0.079785 0.083511 0.094550 0.102915 0.110915 0.116397 0.121348 0.128082 0.133266 0.138671 0.144119 0.146077 0.150958 0.155136 0.157291 0.163942 0.167064 0.171626 0.175615 0.179074 0.187515 0.195300 0.197951 0.208696 0.217945 0.231912 0.239143 0.243665 0.246930 0.259493 0.262828 0.264197 0.269323 0.273701 0.285473 0.290746 0.296424 0.298062 0.316309 0.321657 0.325431 0.329115 0.332885 0.340781 0.344161 0.356434 0.364421 0.367908 0.373963 0.384348 0.387182 0.398884 0.405115 0.409995 0.418210 0.427123 0.435099 0.439259 0.444371 0.450969 0.457696 0.469781 0.477686 0.489063 0.495063 0.506446 0.511976 0.521315 0.530837 0.550478 0.579355 0.589852 0.591110 0.609008 0.629664 0.641609 0.654852 0.676805 0.688935 0.705161 0.716138 0.722052 0.733796 0.744634 0.753604 0.766135 0.769981 0.798089 0.804562 0.815544 0.824195 0.841051 0.848352 0.856695 0.872667 0.879164 0.899111 0.906189 0.919739 0.928169 0.945892 0.953921 0.960369 0.982263 1.000331 1.012709 1.016623 1.056997 1.064569 1.067028 1.071683 1.082329 1.097528 1.098035 1.114477 1.125894 1.143580 1.160583 1.180514 1.204994 1.243351 1.260847 1.327155 1.367137 1.407203 1.466970 1.481502 1.506352 1.637935 1.677336 1.716694 1.751554 5.872598 5.904692 5.908060 8.803397 22.279007 22.368114 22.390815 22.464143 22.477524 22.529064 22.561484 22.570780 22.592779 22.607828 22.625500 22.682347 22.699018 22.775486 31.459881 31.511039 41.489762 41.515943 41.537412 41.560169 217.704729 137.016892 29.115617 29.116939 29.116904 29.117539 22.043773 22.044421 15.958467 15.957151 15.955613 15.958098 15.956494 15.956128 15.959804 15.954841 15.954495 15.954346 15.954444 15.953627 15.955508 15.956513 21.398078 20.479086 20.497474 20.497593 2.477255 2.215696 2.627026 2.814985 2.320444 1.980963 1.865007 2.204136 1.703171 1.757439 1.588893 1.618060 1.871661 1.730868 1.675306 1.673471 1.504178 1.598770 1.605549 1.745512 1.224079 1.461862 1.441957 1.551048 1.339217 1.354042 1.784666 1.585424 1.343077 1.686170 1.440730 1.905438 1.688237 1.868004 1.474356 1.773291 1.505858 1.278173 1.387387 1.516866 1.286065 1.542579 1.660260 1.365074 1.450610 2.062067 1.769158 2.243018 2.376364 2.282299 2.269412 1.577854 1.900961 2.000806 2.342370 1.864471 2.180124 1.983656 1.843185 1.541502 2.661924 2.359019 2.161898 1.642685 1.630426 1.512942 1.266435 1.266463 1.266772 1.277256 1.620460 1.781212 1.473153 1.445470 1.564911 1.611254 1.344854 1.385281 1.288656 1.202041 1.149063 1.639058 1.263436 1.508834 1.510402 1.247648 1.774455 1.873931 1.416433 1.460697 1.482881 1.581410 1.575241 1.675256 1.671293 1.565274 1.806015 1.541776 1.428726 1.480725 1.505671 1.526799 1.555472 1.711303 1.895267 1.910968 2.083009 1.604214 1.722551 1.774088 1.836845 1.975699 1.965668 3.062969 1.947242 1.913032 1.902178 2.007255 2.215165 1.661214 1.975100 2.401872 1.739903 2.041934 2.031344 1.807205 2.224187 2.658760 2.576508 2.647216 2.464062 2.258300 2.335596 2.565921 2.343507 2.306295 2.474771 2.321344 2.228592 3.029945 2.555782 2.277466 2.218477 2.622545 3.161665 2.451243 2.557372 2.719419 2.723115 2.549303 2.533687 2.595230 2.601882 2.668464 2.774036 2.890622 2.648128 2.715097 2.775936 2.833874 2.836006 2.724366 2.829290 2.884997 2.981054 2.807076 3.018363 2.928305 2.888497 3.028203 2.835305 2.909075 2.901594 2.476221 2.955691 2.674199 2.635604 2.807563 3.015811 2.906916 2.701195 2.983963 2.787134 2.891631 2.840998 3.055692 2.729676 2.747943 2.887383 3.095695 3.196683 3.201627 4.053811 3.516728 5.041607 5.092499 5.223378 5.287155 16.519172 16.515272 16.580402 34.859063 57.407395 57.403328 57.397154 57.402591 57.404538 57.405686 57.406019 57.389825 57.401507 57.382942 57.403619 57.391208 57.397413 57.384301 80.072840 80.076143 105.850233 105.843274 105.844264 105.840160 561.918061 1.406022969877D+03 PT5709.600S 2018-04-13T23:06:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.007425 -0.148800 -0.197240 -0.243964 -0.223009 -0.406907 -0.226832 0.039280 0.149238 0.529667 -0.757528 0.203229 -0.511150 -0.376565 -0.388043 -0.243565 -0.227829 0.300833 -0.167854 -0.232822 -0.679659 0.317985 0.247076 0.250766 0.217990 0.285024 0.287875 0.306062 0.239503 0.260832 0.254837 0.232372 0.231874 0.215950 0.233943 0.234854 0.00000 -14.06737 -14.04535 -10.04837 -10.04587 -10.02872 -9.99061 -9.97360 -9.96983 -9.96856 -9.93692 -9.92775 -9.92722 -9.92507 -9.92032 -9.91362 -9.90433 -9.18454 -7.01027 -6.99663 -6.99622 -1.02543 -0.99937 -0.97156 -0.94807 -0.91030 -0.85887 -0.81532 -0.77214 -0.73036 -0.72804 -0.69889 -0.69654 -0.66892 -0.62322 -0.60549 -0.58640 -0.56694 -0.55792 -0.53950 -0.51854 -0.49313 -0.47935 -0.47523 -0.45613 -0.44917 -0.44151 -0.42692 -0.42271 -0.41620 -0.41082 -0.40214 -0.39268 -0.38987 -0.38107 -0.37318 -0.36873 -0.36331 -0.35989 -0.35808 -0.35614 -0.35384 -0.34672 -0.33023 -0.32662 -0.32207 -0.31563 -0.29463 -0.27209 -0.27116 -0.25595 -0.25171 -0.24633 -0.24449 -0.23820 -0.22818 -0.22159 -0.06717 -0.06044 -0.05908 -0.05456 -0.01686 -0.00327 0.03569 0.05230 0.06581 0.07033 0.07979 0.08351 0.09455 0.10292 0.11092 0.11640 0.12135 0.12808 0.13327 0.13867 0.14412 0.14608 0.15096 0.15514 0.15729 0.16394 0.16706 0.17163 0.17561 0.17907 0.18751 0.19530 0.19795 0.20870 0.21795 0.23191 0.23914 0.24366 0.24693 0.25949 0.26283 0.26420 0.26932 0.27370 0.28547 0.29075 0.29642 0.29806 0.31631 0.32166 0.32543 0.32912 0.33288 0.34078 0.34416 0.35643 0.36442 0.36791 0.37396 0.38435 0.38718 0.39888 0.40511 0.40999 0.41821 0.42712 0.43510 0.43926 0.44437 0.45097 0.45770 0.46978 0.47769 0.48906 0.49506 0.50645 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08800 0.92792 1.79592 1.78929 1.80233 0.22786 0.22840 0.22778 0.83616 0.75154 0.91319 0.83200 0.70725 0.97333 1.13253 0.85913 0.97838 0.84968 1.30456 1.02625 1.04330 0.43281 0.34816 0.22294 1.13252 0.85918 0.97589 0.84734 1.19927 1.08352 1.09804 0.36458 0.38719 0.28955 1.13241 0.85926 0.95312 0.89398 1.09095 1.08148 1.24226 0.26710 0.28050 0.45541 1.13253 0.85916 0.97431 0.86519 1.15676 1.19750 1.02401 0.33268 0.34910 0.35739 1.15911 0.83115 0.81578 0.74141 0.95955 1.18016 0.98535 0.13124 0.44137 0.16257 1.15919 0.83102 0.82535 0.68831 0.97366 1.12816 0.99561 0.07123 0.40519 0.10875 1.17438 0.81377 0.72922 0.59064 0.89442 0.89091 0.77229 0.04606 0.07392 -0.01585 1.17454 0.81398 0.78787 0.26193 0.87882 0.74958 0.85389 0.07564 0.15009 0.08184 1.17438 0.81392 0.75131 0.40651 0.89158 0.87792 0.81691 -0.24173 -0.14310 0.11859 1.17422 0.81426 0.72396 0.72476 0.91973 0.87976 0.91922 0.21189 0.18692 0.19243 1.17447 0.81437 0.79265 0.10905 0.86480 0.78959 0.84703 0.13187 0.15834 0.10769 1.17422 0.81422 0.73121 0.69735 0.80182 0.88535 0.99181 0.09267 0.11443 0.20197 1.17437 0.81394 0.75298 0.58875 0.94472 0.88929 0.78164 0.20128 0.02444 0.19838 1.17437 0.81401 0.75091 0.57423 0.90314 0.91556 0.79861 0.08653 0.15784 0.23373 1.17438 0.81406 0.75273 0.53704 0.88626 0.93141 0.80093 -0.03210 0.16269 0.20922 1.17437 0.81407 0.75180 0.53006 0.93494 0.88277 0.80187 0.18100 -0.03927 0.18254 1.17465 0.81401 0.81205 0.21090 0.79531 0.89846 0.73932 0.04776 0.04224 0.15600 1.17452 0.81397 0.75169 0.65533 0.87585 0.80644 0.84635 -0.00316 -0.00008 0.19494 1.17445 0.81422 0.75199 0.60527 0.91911 0.68900 0.96313 0.07153 0.06073 0.17770 1.17421 0.81437 0.72617 0.68366 0.85946 0.92928 0.93430 0.11487 0.21082 0.22248 0.48653 0.18669 0.50920 0.24715 0.50633 0.24015 0.51016 0.26817 0.50193 0.21063 0.50078 0.20968 0.50806 0.20188 0.51724 0.23412 0.51095 0.22840 0.51155 0.23363 0.51263 0.25316 0.51264 0.25288 0.50660 0.27776 0.50836 0.25869 0.50837 0.25873 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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.053807 -0.197743 -0.237066 -0.256491 -0.248629 -0.407685 -0.186466 0.030231 0.171822 0.533686 -0.747153 0.210140 -0.505041 -0.369795 -0.408916 -0.236604 -0.214161 0.309288 -0.115847 -0.227120 -0.669624 0.326784 0.243652 0.253520 0.221668 0.287438 0.289546 0.290064 0.248643 0.260649 0.254823 0.234207 0.234486 0.215643 0.232951 0.232906 0.00000 4.13839619e-01 4.72057004e-01 -1.63935312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0519 1.1998 -0.4167 1.6492 -111.2775 -123.3184 -141.6269 -23.3156 -1.3596 -5.9364 14.1301 2.0892 -16.2193 -23.3156 -1.3596 -5.9364 156.9264 64.1858 13.2469 54.5126 16.0612 -18.8557 8.1366 7.3615 -8.4001 -13.4154 -7144.8678 -2844.8696 -822.7277 -646.3034 41.4408 -394.9393 21.9370 -137.3133 50.2043 -1666.7660 -1388.3207 -624.2600 -6.2696 -66.9690 -126.8085 0 -1411.7248919 4.196E-9 2.271E-5 10.5053659,1.5532554,-12.0586213,-17.33461,-1.0108035,-4.4135642 C01 [X(C14H15Cl1N2O4)] 0.4138396 0.472057 -0.1639353 @ 0.000001659 0.000005968 0.000000393 -0.000001369 0.000016185 0.000000807 -0.000013090 0.000002638 -0.000024432 -0.000044555 -0.000014787 0.000048875 0.000071716 0.000044039 -0.000038269 -0.000031622 0.000042611 0.000027334 -0.000037170 -0.000025651 -0.000006147 0.000009122 -0.000019898 -0.000044838 0.000001125 -0.000004669 0.000041294 -0.000013147 -0.000025876 -0.000022824 -0.000013862 0.000033304 -0.000008719 0.000014148 -0.000023319 0.000011066 0.000032350 0.000013285 0.000017943 -0.000013073 0.000017458 -0.000016276 0.000012125 0.000006118 0.000018065 -0.000033548 -0.000046530 0.000008369 -0.000035272 -0.000048128 0.000006835 -0.000027455 -0.000050396 -0.000005034 0.000058079 0.000081705 -0.000012653 0.000001471 -0.000002765 -0.000018492 -0.000007247 0.000016578 -0.000008298 0.000019605 -0.000012256 0.000002403 -0.000008629 -0.000001477 0.000001015 0.000009485 -0.000003006 0.000011779 0.000022808 -0.000000143 0.000004331 -0.000014572 -0.000007973 -0.000022516 0.000017315 0.000011066 0.000003838 0.000009377 0.000000568 0.000014884 0.000004716 -0.000015736 0.000006504 -0.000003826 0.000009170 -0.000002838 0.000012303 -0.000002247 0.000003701 0.000004544 0.000007102 0.000001513 -0.000004890 0.000006852 0.000002315 0.000003350 0.000003360 -0.000002240 0.000000907 -0.000004524 0.000009116 -0.000002877 -0.000008629 -0.000008803 295.6137999999998 AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000289053 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6137999999998 0 1 AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19508.inp" -scrdir="/scratch/" chk=000289053-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 000289053 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000040 0.103815 0.028607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.470297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.7120655781 248 576 248 81 81 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 36 36 36 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 0 295.6137999999998 AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057275 0.000000 8.498722 4.706261 0.000000 9.228265 4.622104 4.604454 0.000000 7.004300 3.786018 3.765262 2.333052 0.000000 6.826730 3.573301 2.385332 5.658835 4.162759 0.000000 7.659611 2.366171 2.390299 3.660660 2.804491 2.246756 0.000000 6.184977 2.523539 3.632161 5.799269 4.263646 1.486151 2.381812 0.000000 6.877174 1.252055 3.556732 4.511675 3.380359 2.348126 1.399417 1.564557 0.000000 4.641391 3.161484 4.585230 6.293050 4.354508 2.495522 3.442549 1.544289 2.548029 0.000000 6.995565 3.098666 4.623083 6.979890 5.699427 2.504333 3.441803 1.545133 2.525192 2.596672 0.000000 7.649333 3.567653 1.253679 4.532950 3.396365 1.381981 1.440385 2.411785 2.362901 3.460534 3.486686 0.000000 8.576104 2.977041 2.941000 2.386979 2.484038 3.633087 1.451042 3.791701 2.525086 4.706062 4.790287 2.531038 0.000000 4.106288 3.606309 4.555393 5.683862 3.491069 3.038318 3.578176 2.553549 3.026252 1.421245 3.904689 3.613786 4.577334 0.000000 4.107179 4.071861 5.877912 7.630722 5.685242 3.622786 4.766568 2.591720 3.711140 1.414306 2.946926 4.762160 6.045291 2.442151 0.000000 2.796045 4.750564 5.810632 6.599268 4.331265 4.356858 4.948148 3.861064 4.361770 2.461255 5.057032 4.966152 5.831358 1.409249 2.827148 0.000000 2.792411 5.120852 6.905719 8.349010 6.250121 4.788431 5.875042 3.890799 4.870094 2.460863 4.359812 5.863638 7.054222 2.828550 1.414149 2.458426 0.000000 8.089545 3.614790 3.592737 1.382365 1.250577 4.342167 2.460793 4.475561 3.298173 4.942610 5.739614 3.316369 1.536995 4.368529 6.303335 5.382027 7.057077 0.000000 1.823817 5.385382 6.854182 7.880060 5.663970 5.060529 5.926784 4.361284 5.110058 2.817581 5.217263 5.923873 6.942474 2.426793 2.426741 1.409221 1.405670 6.645998 0.000000 9.296435 5.700947 5.680775 1.502068 2.780425 6.715483 4.910497 6.841154 5.648138 7.061630 8.138443 5.668247 3.792780 6.199894 8.354964 6.850743 8.863547 2.452334 8.178722 0.000000 10.759465 6.819242 6.800299 2.428341 4.264929 8.027891 6.087244 8.164212 6.870711 8.492859 9.371666 6.891601 4.794359 7.693148 9.784664 8.355206 10.328417 3.715883 9.666632 1.523847 0.000000 6.827889 4.539660 2.719266 6.487531 4.888446 1.018191 3.220699 2.217453 3.338864 2.878613 2.961417 2.103770 4.550562 3.408196 3.776476 4.555725 4.841051 5.175729 5.141593 7.472246 8.807027 0.000000 8.053810 3.336436 4.390457 6.911949 5.945556 2.695410 3.348623 2.180385 2.736448 3.536028 1.102914 3.383683 4.586009 4.721877 4.038861 5.975620 5.452988 5.766619 6.257134 8.196172 9.323662 3.194154 0.000000 6.937606 2.875279 5.514841 7.242085 6.033763 3.450586 3.955768 2.186121 2.768589 2.874552 1.103107 4.319169 5.170298 4.189911 2.943578 5.213212 4.274755 6.063192 5.226803 8.367183 9.565405 3.987472 1.789154 0.000000 6.892023 4.145589 5.082063 7.899936 6.457856 2.841182 4.312588 2.199704 3.503782 2.865676 1.104104 4.053397 5.720724 4.230561 2.847474 5.230224 4.186986 6.612406 5.189616 9.013574 10.296296 2.916480 1.786082 1.799989 0.000000 9.025367 2.714198 3.924507 2.627781 3.189821 4.327375 2.099042 4.182762 2.710223 5.137956 4.947930 3.394855 1.103141 5.148022 6.371931 6.376872 7.411459 2.166350 7.393311 4.061457 4.858756 5.304956 4.678021 5.126289 5.977654 0.000000 9.438168 3.963155 2.616379 2.651708 3.164108 3.964926 2.092799 4.446666 3.378609 5.488906 5.351989 2.666506 1.103716 5.382904 6.844161 6.657065 7.897178 2.161807 7.795232 4.071584 4.884299 4.765069 4.977214 5.865427 6.211771 1.796162 0.000000 4.957248 3.487327 3.847197 4.693839 2.453370 2.896383 2.960088 2.753900 2.803177 2.192678 4.270358 3.040537 3.757173 1.096974 3.442701 2.161234 3.925179 3.382518 3.415470 5.200088 6.700352 3.398415 4.888416 4.655620 4.746871 4.447705 4.518097 0.000000 4.951751 4.317232 6.281782 8.271833 6.482435 3.918163 5.151174 2.822235 4.020513 2.186111 2.561296 5.143017 6.484705 3.442319 1.093719 3.920583 2.159356 6.956290 3.409778 9.118514 10.502256 4.032206 3.642828 2.420617 2.251458 6.714025 7.239292 4.361379 0.000000 2.927351 5.399214 6.153059 6.494762 4.222162 5.060723 5.431289 4.732608 5.035797 3.454095 6.035218 5.458933 6.111332 2.179546 3.920713 1.093636 3.446759 5.396049 2.179126 6.510265 8.004516 5.258359 6.895075 6.214878 6.255537 6.707584 6.906025 2.491515 5.014046 0.000000 2.921507 5.970063 7.903017 9.404644 7.330371 5.707304 6.873128 4.775394 5.802472 3.453625 4.981663 6.853562 8.075863 3.922272 2.185796 3.447010 1.093757 8.122196 2.175334 9.916162 11.370420 5.688901 6.081273 4.784921 4.664100 8.380741 8.922349 5.018808 2.492079 4.346215 0.000000 9.107298 6.167874 5.419152 2.120378 2.722432 6.610931 5.071253 6.920757 5.914486 7.063002 8.310455 5.564484 4.109617 6.085016 8.378518 6.667697 8.825736 2.702631 8.049459 1.104614 2.201894 7.252543 8.404692 8.652762 9.095103 4.629446 4.268452 5.037178 9.201898 6.230834 9.896997 0.000000 8.623287 5.440879 6.147972 2.120383 2.723260 6.812593 5.066183 6.731278 5.546127 6.759040 8.038527 5.933935 4.116725 5.835481 7.960252 6.336978 8.349600 2.704936 7.610602 1.104620 2.201721 7.592688 8.220865 8.153127 8.914999 4.283971 4.644877 4.933006 8.762001 5.954103 9.367149 1.792297 0.000000 11.031071 7.680085 7.661024 3.400721 4.913206 8.862543 7.013999 8.990823 7.748408 9.181305 10.257591 7.769205 5.787663 8.264710 10.440073 8.776098 10.864808 4.579335 10.090334 2.162010 1.105168 9.604145 10.277039 10.436147 11.157102 5.891742 5.911151 7.286578 11.219421 8.302794 11.895521 2.552464 2.551193 0.000000 11.062569 6.645473 7.234524 2.681698 4.682890 8.301099 6.218590 8.283774 6.877236 8.671063 9.378249 7.198654 4.879870 7.985975 9.916654 8.688006 10.505031 3.993529 9.932442 2.177895 1.103158 9.154927 9.296010 9.465376 10.363959 4.691742 5.054567 7.057624 10.568147 8.420740 11.515726 3.115241 2.548889 1.790248 0.000000 11.443738 7.253732 6.628675 2.683330 4.683303 8.138179 6.224524 8.439864 7.178968 8.910986 9.613863 6.899312 4.875865 8.170781 10.256233 8.932385 10.887780 3.993426 10.272815 2.178170 1.103179 8.876665 9.460749 9.900273 10.520817 5.010963 4.713559 7.131630 10.936569 8.618675 11.951102 2.548522 3.115349 1.790310 1.790533 0.000000 C14H15ClN2O4 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 0 295.6137999999998 AuxInfo=1/0/N:21,11,20,14,15,16,17,13,10,19,18,9,12,8,1,6,7,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:36ClO1O1OO1NNCC3C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s7s8;s8;s8;s3s6s7;s7;s10;s10;s14;s15;s4s5s13;s1s16s17;s4;s20;s6;s11;s11;s11;s13;s13;s14;s15;s16;s17;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3812941 0.1551438 0.1238532 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= 65465 LenC2= 10969 LenP2D= 34754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1411.22908216054 -1410.85662578534 0.372456375202 -1411.54721394883 -0.690588163494 -1411.65104037871 -0.103826429882 -1411.71383674574 -0.062796367024 -1411.72368620449 -0.009849458755 -1411.72456324735 -0.000877042864 -1411.72466644580 -0.000103198444 -1411.72468876961 -0.000022323815 -1411.72490023768 -0.000211468063 -1411.72490013933 0.000000098349 -1411.72490078890 -0.000000649568 -1411.72490249175 -0.000001702858 -1411.72490276500 -0.000000273242 -1411.72490277247 -0.000000007477 -1411.72490277277 -0.000000000302 -1411.72490277280 -0.000000000027 -1411.72490277282 -0.000000000016 -1411.72490277 18 1.406022897934e+03 -6.868966723479e+03 2.274506857194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 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= 750000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.50D+02 7.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.33D+02 2.29D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.32D-01 9.51D-02. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.24D-04 2.39D-03. 82 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.75D-08 2.19D-05. 14 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 9.11D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.17D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.065 12.117 184.893 -12.404 7.837 132.141 391.520 34.369 315.643 -40.125 19.064 265.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4095.700S 2018-04-13T23:24:04.000+02:00 -100.70552 -18.82138 -18.77849 -18.76793 -18.75788 -14.06738 -14.04535 -10.04836 -10.04587 -10.02872 -9.99061 -9.97360 -9.96983 -9.96856 -9.93693 -9.92776 -9.92722 -9.92507 -9.92032 -9.91362 -9.90434 -9.18454 -7.01027 -6.99663 -6.99621 -1.02543 -0.99937 -0.97156 -0.94807 -0.91029 -0.85887 -0.81532 -0.77215 -0.73036 -0.72804 -0.69889 -0.69654 -0.66892 -0.62322 -0.60549 -0.58640 -0.56694 -0.55792 -0.53950 -0.51853 -0.49314 -0.47935 -0.47523 -0.45613 -0.44917 -0.44151 -0.42693 -0.42271 -0.41620 -0.41081 -0.40214 -0.39268 -0.38987 -0.38107 -0.37318 -0.36873 -0.36331 -0.35989 -0.35808 -0.35613 -0.35384 -0.34671 -0.33024 -0.32662 -0.32208 -0.31562 -0.29463 -0.27208 -0.27116 -0.25595 -0.25171 -0.24633 -0.24449 -0.23820 -0.22818 -0.22159 -0.06717 -0.06044 -0.05908 -0.05456 -0.01687 -0.00326 0.03569 0.05230 0.06581 0.07033 0.07978 0.08351 0.09455 0.10292 0.11091 0.11639 0.12135 0.12809 0.13327 0.13867 0.14412 0.14607 0.15096 0.15514 0.15729 0.16394 0.16706 0.17162 0.17562 0.17908 0.18753 0.19530 0.19794 0.20868 0.21794 0.23190 0.23912 0.24367 0.24693 0.25951 0.26283 0.26420 0.26932 0.27369 0.28547 0.29075 0.29643 0.29806 0.31631 0.32165 0.32543 0.32912 0.33290 0.34077 0.34416 0.35642 0.36442 0.36791 0.37399 0.38434 0.38715 0.39889 0.40510 0.41000 0.41820 0.42711 0.43506 0.43927 0.44436 0.45095 0.45772 0.46979 0.47769 0.48905 0.49505 0.50644 0.51199 0.52130 0.53083 0.55050 0.57936 0.58985 0.59112 0.60902 0.62964 0.64161 0.65484 0.67681 0.68896 0.70517 0.71614 0.72205 0.73382 0.74463 0.75362 0.76615 0.76997 0.79809 0.80457 0.81555 0.82419 0.84106 0.84835 0.85669 0.87269 0.87916 0.89912 0.90618 0.91973 0.92814 0.94589 0.95390 0.96036 0.98226 1.00033 1.01270 1.01665 1.05700 1.06456 1.06703 1.07168 1.08234 1.09753 1.09803 1.11449 1.12589 1.14355 1.16057 1.18051 1.20499 1.24335 1.26084 1.32715 1.36712 1.40720 1.46697 1.48150 1.50636 1.63793 1.67733 1.71669 1.75156 5.87259 5.90465 5.90806 8.80340 22.27900 22.36811 22.39082 22.46414 22.47753 22.52906 22.56148 22.57078 22.59279 22.60783 22.62550 22.68235 22.69902 22.77548 31.45987 31.51103 41.48977 41.51595 41.53742 41.56018 217.70473 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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.053797 -0.197740 -0.237106 -0.256468 -0.248571 -0.407801 -0.186548 0.030371 0.171835 0.533607 -0.747123 0.210263 -0.505022 -0.369757 -0.408995 -0.236569 -0.214145 0.309155 -0.115874 -0.227052 -0.669661 0.326787 0.243652 0.253524 0.221657 0.287474 0.289529 0.290064 0.248653 0.260638 0.254824 0.234193 0.234489 0.215643 0.232960 0.232912 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 O O O O N N C C C C C C C C C C C C C C -0.053797 -0.197740 -0.237106 -0.256468 -0.248571 -0.081013 -0.186548 0.030371 0.171835 0.533607 -0.028291 0.210263 0.071981 -0.079693 -0.160342 0.024069 0.040679 0.309155 -0.115874 0.241630 0.011853 0.00000 -4.47909468e-01 -4.46480597e-01 -1.43913016e-01 2.36064953e+02 1.21167807e+01 1.84892873e+02 -1.24044985e+01 7.83724300e+00 1.32140921e+02 -5.5858 -1.5769 -0.0023 -0.0020 -0.0018 6.5275 15.7445 26.1229 32.1382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6850 26.1108 32.1252 39.8811 51.6290 71.9367 76.3397 116.0959 131.1216 135.8588 152.3296 187.4747 225.5965 239.0966 248.1301 251.2844 280.6811 286.2583 291.2866 324.1297 341.5989 345.5834 364.2243 408.3337 433.6659 439.4404 489.8170 511.5610 530.0878 537.7135 591.6244 624.9083 642.0603 666.0283 675.7964 703.1898 713.3467 733.2070 744.8046 799.3249 805.2792 828.5436 836.6058 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