Gaussian 09 GINC-KIMIK2068 CBGUSER 000290261 EM64L-G09RevD.01 12-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 355.48006099999986 0 1 AuxInfo=1/0/N:21,16,17,18,19,13,14,10,11,12,15,20,2,3,1,9,8,7,5,6,4/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,19.1,21.4/rA:40ClClClP4O1ONNNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s4;s8;s7;s7;s1s4;s2s10;s3s11;s9;s15;s15;s16;s17;s6s18s19;s6;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s9;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13826.inp" -scrdir="/scratch/" chk=000290261.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 000290261 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 35 35 35 31 16 16 14 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 12 13 14 5 7 8 12 20 21 10 11 9 28 15 33 13 22 23 14 24 25 26 27 29 30 31 32 16 17 18 34 19 35 20 36 20 37 38 39 40 1.7725 1.7933 1.7886 1.4889 1.7428 1.7903 1.8963 1.3777 1.4476 1.484 1.4812 1.4266 1.0427 1.4581 1.0402 1.5335 1.1151 1.1249 1.536 1.121 1.117 1.112 1.1092 1.1054 1.107 1.1046 1.1089 1.4047 1.4104 1.3975 1.0895 1.3873 1.0985 1.3996 1.0855 1.4117 1.0897 1.0985 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 5 5 7 7 8 20 4 4 10 4 4 9 8 8 15 7 7 7 13 13 22 7 7 7 14 14 24 1 1 1 4 4 26 2 2 2 10 10 29 3 3 3 11 11 31 9 9 16 15 15 18 15 15 19 16 16 20 17 17 20 6 6 18 6 6 6 38 38 39 4 4 4 4 4 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 8 12 8 12 12 21 10 11 11 9 28 28 15 33 33 13 22 23 22 23 23 14 24 25 24 25 25 4 26 27 26 27 27 10 29 30 29 30 30 11 31 32 31 32 32 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 113.4063 111.8568 118.0828 103.6357 104.0505 104.3923 117.8206 118.8781 116.8118 116.4286 103.5243 115.3446 113.6949 112.6379 111.9806 109.6867 107.6654 111.7522 112.7902 109.8936 109.717 105.0114 113.953 108.9206 108.2802 109.4959 110.2994 105.5408 114.2139 108.1858 108.45 108.4175 110.4434 106.856 107.7485 108.2215 108.1061 112.2737 112.5987 107.7361 108.3654 107.6463 107.1794 112.7286 111.9326 108.751 117.5613 122.0323 120.108 120.3397 120.6268 119.0306 120.1263 120.3353 119.5356 118.8009 119.6657 121.5333 119.0781 121.5437 119.3782 125.8324 112.625 121.5423 101.6597 110.4182 110.3984 110.901 110.9239 112.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 12 12 5 5 7 7 12 12 5 5 5 7 7 7 8 8 8 21 21 20 20 20 4 4 4 11 11 11 4 4 4 10 10 10 4 4 28 28 8 8 33 33 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 17 17 9 9 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 10 11 10 11 9 28 9 28 9 28 1 26 27 1 26 27 1 26 27 18 19 38 39 40 13 22 23 13 22 23 14 24 25 14 24 25 15 33 15 33 16 17 16 17 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 6 19 6 19 6 18 6 18 163.1477 15.1252 41.6514 -106.3711 -67.2758 144.7017 93.3666 -31.4725 -144.1039 91.057 -35.4312 -160.2703 73.4953 -47.1973 -163.9597 -53.2084 -173.9009 69.3367 -161.576 77.7315 -39.0309 0.7747 -179.4291 179.6208 61.8776 -62.6182 112.4716 -126.7603 -8.7176 -99.3863 21.3818 139.4245 70.1961 -52.3737 -166.6736 -78.6156 158.8147 44.5148 123.5709 -112.2392 -110.5299 13.66 159.2031 -27.0695 33.7579 -152.5147 -178.3857 62.5435 -59.2636 59.6858 -59.3851 178.8078 -55.2936 -174.3645 63.8284 162.3932 43.3566 -79.6261 -75.3528 165.6107 42.628 40.3689 -78.6677 158.3497 173.0059 -6.3647 -0.8477 179.7817 -172.9939 7.6178 0.5775 -178.8108 0.5473 -179.5557 179.9278 -0.1752 -0.0191 179.9081 179.3742 -0.6987 179.7956 0.0164 -0.0993 -179.8786 179.9133 -0.2805 -0.0154 179.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 16290 NPrTT= 78309 LenC2= 13376 LenP2D= 39643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.84D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00275 0.00325 0.00334 0.00439 0.00519 0.00655 0.00770 0.00846 0.01052 0.01090 0.01301 0.01363 0.01689 0.01964 0.01978 0.02011 0.02059 0.02069 0.02094 0.02112 0.02119 0.02155 0.04295 0.04579 0.05142 0.05370 0.05418 0.05447 0.05661 0.05757 0.05819 0.06028 0.06608 0.07776 0.09060 0.09341 0.09583 0.09927 0.10588 0.12500 0.12743 0.13229 0.14274 0.15158 0.15798 0.15846 0.15931 0.15981 0.15995 0.16001 0.16002 0.16005 0.16009 0.16014 0.16024 0.16369 0.16492 0.18367 0.19799 0.20353 0.21292 0.21939 0.22044 0.22210 0.22831 0.22965 0.23565 0.23766 0.24244 0.24419 0.24699 0.24955 0.25609 0.26033 0.26907 0.27224 0.28164 0.28922 0.29171 0.29978 0.31153 0.31544 0.31853 0.32039 0.32192 0.32485 0.32744 0.32798 0.33130 0.33147 0.33205 0.33859 0.34103 0.34385 0.34412 0.34634 0.34851 0.34901 0.35343 0.35691 0.38706 0.39652 0.41029 0.41154 0.41452 0.41685 0.44532 0.44730 0.45301 0.46387 0.47805 0.50479 0.60631 RFO step: Lambda=-2.07441419D-09. 1 2 0.00126877 0.00000089 0.00000068 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.53273 3.57630 3.57456 3.02652 3.31107 3.33965 3.59083 2.65848 2.76505 2.79081 2.80563 2.64802 1.94668 2.69278 1.93662 2.91132 2.09138 2.08537 2.90417 2.08440 2.08783 2.07373 2.07518 2.07812 2.07639 2.08041 2.07771 2.67807 2.68368 2.66845 2.07377 2.65822 2.06643 2.67775 2.06732 2.67595 2.06786 2.07845 2.09390 2.09405 1.92587 2.08428 1.97630 1.77389 1.95886 1.73000 2.04672 2.15824 2.05481 2.06855 2.05288 2.06509 2.05623 2.10904 2.03618 2.04654 1.96064 1.90816 1.90886 1.90386 1.91208 1.86791 1.92265 1.92216 1.90229 1.90680 1.92456 1.88506 1.91738 1.87225 1.88809 1.90317 1.93603 1.94576 1.89060 1.84627 1.85112 1.96918 1.97365 1.92423 1.90781 1.84393 1.85088 1.96416 1.94285 1.94759 2.07466 2.13104 2.07716 2.10832 2.09331 2.08154 2.09956 2.08971 2.09381 2.09149 2.07663 2.11507 2.10382 2.10908 2.07028 2.18047 2.01671 2.08601 1.83583 1.94459 1.94522 1.91304 1.91281 1.91093 2.99687 -0.20620 0.76845 -2.43462 -1.06438 2.01574 1.41931 -1.22778 -2.74197 0.89413 -0.73292 2.90317 1.30454 -0.74270 -2.89203 -0.89017 -2.93742 1.19644 -2.75136 1.48458 -0.66475 0.00701 -3.13768 3.13605 1.06460 -1.07564 1.70932 -2.45773 -0.41773 -1.37034 0.74579 2.78579 1.56874 -0.53569 -2.60072 -1.63108 2.54767 0.48264 2.12908 -1.47102 -1.50448 1.17861 2.97254 -0.19666 0.29206 -2.87714 3.10321 1.06536 -1.13351 0.98462 -1.05324 3.03109 -1.05476 -3.09262 0.99171 2.99896 0.95594 -1.24537 -1.17059 3.06958 0.86827 0.89860 -1.14441 2.93745 3.11062 -0.02612 -0.00424 -3.14098 -3.10913 0.04779 0.00483 -3.12144 0.00003 3.14134 3.13681 -0.00508 -0.00122 -3.13934 3.12501 -0.01311 -3.14119 0.00361 0.00070 -3.13768 3.14148 -0.00303 -0.00351 3.13516 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00007 0.00002 0.00013 0.00012 0.00014 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00002 0.00003 0.00008 0.00001 0.00003 -0.00010 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00113 0.00093 0.00115 0.00095 0.00123 0.00103 -0.00093 -0.00099 -0.00085 -0.00091 -0.00108 -0.00114 -0.00147 -0.00159 -0.00149 -0.00155 -0.00168 -0.00158 -0.00144 -0.00157 -0.00147 0.00001 0.00003 -0.00004 -0.00005 -0.00004 -0.00012 -0.00013 -0.00013 0.00008 0.00007 0.00007 0.00089 0.00093 0.00090 0.00070 0.00073 0.00070 -0.00073 0.00021 -0.00070 0.00024 0.00052 0.00051 -0.00041 -0.00043 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00005 0.00004 0.00004 -0.00011 -0.00012 -0.00009 -0.00017 -0.00018 -0.00015 -0.00015 -0.00016 -0.00013 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 0.00007 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00004 0.00004 0.00002 -0.00006 -0.00004 -0.00004 -0.00002 3.53263 3.57627 3.57453 3.02653 3.31107 3.33971 3.59081 2.65849 2.76505 2.79083 2.80560 2.64797 1.94668 2.69274 1.93661 2.91132 2.09138 2.08538 2.90417 2.08441 2.08783 2.07374 2.07520 2.07812 2.07639 2.08042 2.07771 2.67808 2.68369 2.66846 2.07377 2.65822 2.06643 2.67774 2.06733 2.67595 2.06786 2.07845 2.09390 2.09405 1.92597 2.08423 1.97643 1.77384 1.95865 1.73001 2.04671 2.15809 2.05491 2.06859 2.05295 2.06502 2.05625 2.10916 2.03630 2.04668 1.96064 1.90818 1.90887 1.90385 1.91208 1.86789 1.92263 1.92211 1.90234 1.90680 1.92454 1.88508 1.91741 1.87233 1.88810 1.90320 1.93592 1.94572 1.89059 1.84627 1.85113 1.96919 1.97364 1.92424 1.90783 1.84392 1.85087 1.96417 1.94288 1.94755 2.07468 2.13103 2.07715 2.10832 2.09331 2.08154 2.09957 2.08969 2.09383 2.09149 2.07664 2.11506 2.10382 2.10908 2.07028 2.18046 2.01671 2.08600 1.83583 1.94459 1.94523 1.91303 1.91281 1.91092 2.99800 -0.20527 0.76960 -2.43367 -1.06315 2.01677 1.41838 -1.22876 -2.74282 0.89322 -0.73401 2.90203 1.30308 -0.74429 -2.89352 -0.89172 -2.93909 1.19486 -2.75280 1.48301 -0.66622 0.00702 -3.13765 3.13600 1.06456 -1.07568 1.70920 -2.45786 -0.41785 -1.37027 0.74586 2.78586 1.56964 -0.53476 -2.59982 -1.63038 2.54840 0.48335 2.12835 -1.47081 -1.50518 1.17885 2.97306 -0.19615 0.29164 -2.87756 3.10324 1.06538 -1.13348 0.98464 -1.05322 3.03111 -1.05472 -3.09258 0.99175 2.99885 0.95583 -1.24546 -1.17076 3.06940 0.86811 0.89845 -1.14458 2.93732 3.11057 -0.02615 -0.00428 -3.14099 -3.10908 0.04786 0.00486 -3.12138 0.00003 3.14136 3.13678 -0.00508 -0.00121 -3.13935 3.12499 -0.01315 -3.14113 0.00365 0.00074 -3.13767 3.14142 -0.00307 -0.00355 3.13514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.005269 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414834e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 12 13 14 5 7 8 12 20 21 10 11 9 28 15 33 13 22 23 14 24 25 26 27 29 30 31 32 16 17 18 34 19 35 20 36 20 37 38 39 40 1.8694 1.8925 1.8916 1.6016 1.7521 1.7673 1.9002 1.4068 1.4632 1.4768 1.4847 1.4013 1.0301 1.425 1.0248 1.5406 1.1067 1.1035 1.5368 1.103 1.1048 1.0974 1.0981 1.0997 1.0988 1.1009 1.0995 1.4172 1.4201 1.4121 1.0974 1.4067 1.0935 1.417 1.094 1.4161 1.0943 1.0999 1.108 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 5 5 7 7 8 20 4 4 10 4 4 9 8 8 15 7 7 7 13 13 22 7 7 7 14 14 24 1 1 1 4 4 26 2 2 2 10 10 29 3 3 3 11 11 31 9 9 16 15 15 18 15 15 19 16 16 20 17 17 20 6 6 18 6 6 6 38 38 39 4 4 4 4 4 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 8 12 8 12 12 21 10 11 11 9 28 28 15 33 33 13 22 23 22 23 23 14 24 25 24 25 25 4 26 27 26 27 27 10 29 30 29 30 30 11 31 32 31 32 32 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 110.344 119.4202 113.2336 101.6364 112.2345 99.1214 117.2683 123.6582 117.7319 118.5191 117.6214 118.321 117.8131 120.8389 116.6646 117.2581 112.3367 109.3295 109.3696 109.0833 109.5543 107.0233 110.1596 110.1315 108.993 109.2514 110.269 108.006 109.8575 107.2721 108.1796 109.0439 110.9262 111.4837 108.3234 105.7833 106.0614 112.8259 113.0817 110.2505 109.3092 105.6492 106.0477 112.5379 111.3173 111.5888 118.8694 122.0995 119.0127 120.7978 119.938 119.2636 120.296 119.7317 119.9664 119.8334 118.9823 121.1844 120.54 120.8413 118.6184 124.9316 115.5488 119.5193 105.1852 111.417 111.4531 109.6089 109.5958 109.488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 12 12 5 5 7 7 12 12 5 5 5 7 7 7 8 8 8 21 21 20 20 20 4 4 4 11 11 11 4 4 4 10 10 10 4 4 28 28 8 8 33 33 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 17 17 9 9 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 10 11 10 11 9 28 9 28 9 28 1 26 27 1 26 27 1 26 27 18 19 38 39 40 13 22 23 13 22 23 14 24 25 14 24 25 15 33 15 33 16 17 16 17 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 6 19 6 19 6 18 6 171.7079 -11.8143 44.0287 -139.4935 -60.9844 115.4934 81.3206 -70.3465 -157.1031 51.2298 -41.9935 166.3394 74.7448 -42.5535 -165.701 -51.0032 -168.3016 68.551 -157.6415 85.0601 -38.0873 0.4015 -179.7761 179.6823 60.9973 -61.6295 97.937 -140.8176 -23.934 -78.5148 42.7305 159.6142 89.8823 -30.6927 -149.0101 -93.454 145.971 27.6535 121.9872 -84.2831 -86.2001 67.5296 170.3137 -11.2675 16.7335 -164.8477 177.8008 61.0404 -64.9451 56.4145 -60.3459 173.6686 -60.4334 -177.1938 56.8207 171.8276 54.7716 -71.3546 -67.0699 175.8742 49.7479 51.4859 -65.5701 168.3037 178.2252 -1.4967 -0.2431 -179.965 -178.1399 2.7384 0.2766 -178.8451 0.002 179.9855 179.7257 -0.2908 -0.07 -179.8709 179.0497 -0.7513 -179.977 0.2071 0.0399 -179.776 179.9935 -0.1738 -0.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.48006099999986 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5.705624 3.033689 2.809970 2.599269 10.322961 2.132643 4.352908 5.500007 3.403789 1.103017 3.948130 3.911313 2.167091 6.592535 7.839761 6.711042 8.989277 8.015958 9.070111 11.477022 3.746214 4.231526 0.000000 4.359135 4.443030 2.904138 3.653460 4.057019 10.280991 2.119577 4.827678 6.122380 2.621628 1.104834 4.688804 2.920668 2.181489 6.973559 8.340531 6.733314 9.329926 7.917842 9.145992 11.566447 2.598529 3.687517 1.786257 0.000000 2.432536 6.456223 7.443583 2.485099 3.056972 7.133474 3.941451 3.201965 3.000828 4.684045 4.906227 1.097372 4.951871 5.911979 3.693833 4.408535 4.294506 5.467201 5.368333 5.884561 7.958201 5.723229 4.509432 4.601060 5.595390 0.000000 2.445752 4.828897 7.381756 2.511412 3.833319 6.070838 3.346687 2.810257 2.869087 3.514142 4.622795 1.098139 3.595508 5.731494 3.083614 4.114199 3.068294 4.920449 4.077449 4.906856 7.131500 4.604136 3.167792 4.686605 5.089575 1.814611 0.000000 5.306480 5.636539 5.951385 2.431418 3.342968 6.868045 2.937228 1.030141 2.090884 3.257435 4.068204 3.766714 4.629047 4.075907 3.000654 4.226243 3.330267 5.359980 4.677415 5.548971 7.925997 3.653721 2.684660 4.582796 4.894215 4.207376 3.769046 0.000000 3.889852 2.433726 5.240414 4.221902 5.271487 9.072002 2.818824 5.098399 6.181513 2.212975 3.057858 4.426220 1.099696 4.304538 6.583847 7.931822 5.944410 8.627480 6.837047 8.145205 10.429920 2.548859 3.110254 3.622981 2.389560 5.499799 4.370269 5.379726 0.000000 2.947951 2.437103 6.419286 3.593267 4.944381 7.488795 2.851761 4.243168 5.024380 2.215415 3.773705 3.178903 1.098779 5.092822 5.203300 6.460402 4.528055 7.058990 5.338994 6.572933 8.801443 3.108216 2.536061 4.179066 3.588587 4.247530 2.820354 4.779233 1.803638 0.000000 6.108325 5.475179 2.431776 3.962564 4.189742 10.242290 2.728484 4.390135 5.774107 3.172116 2.206989 5.658728 4.378840 1.100908 6.722036 8.056705 6.627645 9.122157 7.880647 9.048273 11.481988 2.613955 3.791172 3.102326 2.592139 6.424415 5.988327 3.913585 4.352150 5.173227 0.000000 5.668960 6.617946 2.436545 3.335847 2.884538 10.485932 2.841193 4.080643 5.318121 3.958640 2.190703 5.151244 5.149272 1.099475 6.534927 7.745330 6.807155 8.981229 8.178220 9.175817 11.596384 3.870528 4.484320 2.458864 3.095358 5.669111 5.763028 3.774407 5.138374 5.655193 1.819773 0.000000 5.427410 7.349320 7.826439 3.192204 3.679784 6.211044 4.650455 2.074297 1.024818 5.211788 5.784470 3.592720 6.226170 6.038010 2.102001 2.617943 3.377882 4.022199 4.546486 4.811741 6.902150 5.917841 4.573606 5.879473 6.710246 3.331296 3.671367 2.552489 7.021172 5.938897 6.185020 5.481702 0.000000 6.721660 8.431858 10.160630 5.254149 5.920915 4.667319 6.647434 4.057600 2.669547 6.889161 7.937034 4.930519 7.645446 8.332842 2.182872 1.097390 3.442449 2.170999 3.914578 3.438285 4.956141 7.663136 6.042176 8.048740 8.755339 4.484703 4.623223 4.545698 8.578890 7.158716 8.392316 7.856784 2.409814 0.000000 5.056566 4.198961 7.836820 3.698740 5.219687 4.558120 3.917191 2.585760 2.732313 3.287038 5.388632 3.661820 3.882546 6.007392 2.180111 3.436881 1.093506 3.922510 2.170511 3.440511 5.860047 3.972222 2.233433 5.965266 5.793569 4.292246 2.841748 2.921927 4.959092 3.680442 5.745190 6.112672 3.723794 4.348444 0.000000 8.127677 8.977515 12.088395 7.145669 8.100066 2.797459 8.281606 5.863614 4.611269 8.141679 9.701967 6.500791 8.650083 10.212492 3.441598 2.165134 3.922900 1.093981 3.448115 2.193178 2.592923 8.895517 7.156060 9.936575 10.360267 6.202817 5.845085 6.301659 9.685921 8.090466 10.125518 9.898958 4.706976 2.478602 5.016288 0.000000 6.824047 5.217729 10.242998 6.115440 7.625928 2.565542 6.327798 4.983332 4.665141 5.465340 7.782245 5.611228 5.622136 8.452474 3.448854 3.911338 2.180455 3.431170 1.094265 2.164946 4.024921 6.039903 4.458894 8.362995 8.039115 6.074608 4.574872 5.279095 6.709553 5.277618 8.099007 8.610680 5.514543 5.008661 2.513898 4.345032 0.000000 10.208747 9.609859 14.413839 9.735813 11.003945 2.047869 10.431999 8.478683 7.536687 9.815983 11.916406 8.903755 9.963170 12.553335 6.127032 5.370668 5.725110 3.965122 4.435756 3.329424 1.099867 10.459411 8.790204 12.328163 12.313580 8.888639 7.956693 8.836224 11.032961 9.417757 12.277861 12.494783 7.952497 6.053044 6.605984 3.686491 4.496408 0.000000 9.138074 9.481465 13.723222 8.765898 9.901206 2.133720 9.703283 7.627144 6.518867 9.314889 11.168474 7.797694 9.495646 11.860793 5.193555 4.224023 5.127660 2.876079 4.090626 2.772870 1.108042 10.086823 8.333272 11.440477 11.660206 7.606545 6.953829 8.125334 10.539866 8.837666 11.730069 11.704772 6.825331 4.743796 6.129220 2.386939 4.520837 1.804287 0.000000 9.923781 9.708927 13.701338 9.005032 10.133248 2.134228 9.863186 7.598724 6.538623 9.418381 11.332115 8.394449 9.826384 11.812651 5.202079 4.230307 5.134927 2.880095 4.096413 2.777956 1.108123 10.043737 8.355899 11.720334 11.867015 8.277700 7.565079 7.879677 10.912710 9.342185 11.552205 11.618920 6.781026 4.750691 6.131858 2.385935 4.524014 1.804207 1.809678 0.000000 0.3025891 0.0954435 0.0873281 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= 260 260 260 263 264 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 78309 LenC2= 13030 LenP2D= 38325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.73D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 255 256 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2502.88409079518 -2502.64324155212 0.240849243068 -2503.07803487844 -0.434793326319 -2503.28745467833 -0.209419799890 -2503.33349829323 -0.046043614905 -2503.34149441887 -0.007996125637 -2503.34208076778 -0.000586348911 -2503.34228840947 -0.000207641688 -2503.34230693792 -0.000018528453 -2503.34231638360 -0.000009445684 -2503.34293760184 -0.000621218239 -2503.34293918445 -0.000001582604 -2503.34293838215 0.000000802294 -2503.34294050047 -0.000002118320 -2503.34294056574 -0.000000065267 -2503.34294056710 -0.000000001359 -2503.34294056742 -0.000000000324 -2503.34294056750 -0.000000000080 -2503.34294057 18 2.495802935704e+03 -1.061963183892e+04 3.268084090577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. -2.34795510e+00 -6.56318212e-01 7.01264549e-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 33 34 35 36 37 38 39 40 17 17 17 15 8 8 7 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 1 1 1 1 1 1 1 1 0.025565516 0.020733414 0.013419811 -0.016752612 0.024893513 -0.024491074 0.032943403 -0.008798294 -0.018016449 -0.042295760 0.075962283 -0.051804147 0.064523204 -0.081818510 0.059869874 -0.005199563 0.008827500 -0.005821602 0.000939107 -0.008406044 -0.016272226 0.012112488 0.000680092 0.004070662 -0.039637206 -0.010795522 -0.014099395 -0.001077969 0.002372934 0.003710914 0.010050121 0.010154968 0.013627494 -0.040386892 -0.020961823 -0.007319629 0.014064813 -0.011415273 0.020376722 -0.028157580 -0.002184339 0.011956742 0.005664905 -0.009107731 0.012541733 0.002863644 -0.002937972 0.002380376 0.015084944 -0.000976366 -0.001656131 -0.006014124 -0.000881910 0.000959340 -0.002763096 -0.001054568 0.000586331 0.007435036 0.008548446 -0.008547384 0.001394545 0.011091528 -0.009364021 0.000770211 0.000075589 0.005283138 0.018115010 0.000473147 0.003553772 -0.005852856 0.000802884 -0.008142619 -0.005369194 -0.004837875 0.000956961 0.005410989 0.000918747 -0.007541178 0.004635034 -0.004802626 0.000566093 0.001624159 0.009360082 -0.000903728 -0.002214806 -0.002286908 -0.000940777 0.000513903 -0.003566278 -0.004301724 0.000700044 0.002779450 0.001168950 -0.000035247 0.005517056 -0.000067238 0.004145404 0.007298935 0.006342431 0.000655408 -0.003893071 0.003780224 -0.009064947 -0.003514973 0.002221675 -0.005309887 -0.001051720 0.001609809 -0.000787442 0.001840726 -0.001433670 -0.007735016 -0.001383213 0.002984541 -0.004236762 -0.000459712 0.008518363 -0.006320929 -0.007196567 0.000237037 0.081818510 0.017801482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2503.39434728858 -2503.39436013417 -0.000012845589 -2503.39436000408 0.000000130086 -2503.39436024212 -0.000000238034 -2503.39436026792 -0.000000025804 -2503.39436027825 -0.000000010326 -2503.39436027861 -0.000000000362 -2503.39436027860 0.000000000011 -2503.39436027868 -0.000000000084 -2503.39436028 9 2.494652424488e+03 -1.046534037447e+04 3.191467765868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718433 -100.695677 -100.685808 -76.489675 -18.795295 -18.739618 -14.065672 -14.059053 -14.041074 -9.981088 -9.967044 -9.965545 -9.963956 -9.959530 -9.956379 -9.955518 -9.953010 -9.920024 -9.918987 -9.916601 -9.913431 -9.196781 -9.174274 -9.164428 -7.023176 -7.008665 -7.008293 -6.999963 -6.990122 -6.986501 -6.986236 -6.976678 -6.976358 -6.461620 -4.678217 -4.677806 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-0.20207 0.00043 0.07109 -0.07986 0.05397 0.06736 0.00254 0.40065 0.00502 -0.00054 -0.00163 -0.00040 0.00018 -0.00021 0.00068 0.00052 -0.00020 -0.00005 0.00012 -0.00008 -0.00054 0.00019 -0.00084 0.00130 -0.00155 -0.00337 0.00408 -0.17975 0.00799 0.00701 0.01869 0.00492 -0.00420 -0.00055 -0.01785 -0.00806 -0.00109 -0.00005 0.00201 -0.00047 0.04772 -0.00010 0.00007 -0.00020 0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74385 1.22401 0.97437 1.01174 1.08776 0.92673 1.79212 1.79493 1.79984 0.22836 0.22829 0.22789 0.78578 0.81965 0.88230 0.75223 0.82005 0.91406 0.74383 1.22404 0.97396 1.01240 1.08172 0.92819 1.80102 1.79503 1.79132 0.22792 0.22837 0.22861 0.89630 0.82000 0.77353 0.94065 0.84234 0.74819 0.74383 1.22404 0.97391 1.01246 1.08126 0.92885 1.78222 1.80238 1.80281 0.22930 0.22787 0.22776 0.65801 0.91279 0.91915 0.57172 0.98368 0.98123 0.74223 1.22734 0.95391 1.02735 1.01106 0.30393 1.82934 1.83150 1.83003 0.16569 0.16491 0.16550 0.55706 0.58292 0.56620 0.25040 0.24516 0.24010 1.13271 0.85907 0.96314 1.01407 1.12271 1.05136 1.14073 0.44338 0.41823 0.45584 1.13233 0.85936 0.94511 0.90231 0.96969 1.20128 1.25784 0.15425 0.40550 0.43833 1.15924 0.83122 0.79689 0.79753 0.93045 1.08816 1.03712 0.18379 0.40141 0.30608 1.15923 0.83125 0.80492 0.83432 0.87237 1.21024 0.98427 0.18467 0.51174 0.31002 1.15910 0.83124 0.81149 0.75790 0.88559 1.04639 1.15675 0.09910 0.24387 0.38883 1.17434 0.81421 0.73431 0.61659 0.95676 0.81234 0.85819 0.19466 0.01942 0.13045 1.17435 0.81425 0.73706 0.60668 0.75942 0.90502 0.96055 0.06813 0.10211 0.17285 1.17437 0.81408 0.71528 0.90298 0.83318 0.86011 0.92994 0.13310 0.19106 0.23032 1.17450 0.81408 0.73893 0.76074 0.95188 0.80867 0.81538 0.26310 0.08198 0.15341 1.17451 0.81408 0.73975 0.75680 0.68527 0.93610 0.95316 0.09488 0.18163 0.22447 1.17440 0.81410 0.76674 0.31480 0.85562 0.85980 0.85521 -0.12360 -0.01584 0.03197 1.17432 0.81412 0.74262 0.56233 0.89615 0.88814 0.84794 0.08240 0.21171 0.22152 1.17433 0.81411 0.74799 0.52068 0.93388 0.86011 0.83698 0.15039 0.10421 0.19812 1.17433 0.81416 0.74752 0.52179 0.93057 0.86457 0.83762 0.12477 0.09963 0.20679 1.17436 0.81410 0.75018 0.55333 0.89521 0.89023 0.83724 0.02603 0.18672 0.21351 1.17444 0.81408 0.77335 0.30991 0.83314 0.84151 0.86192 -0.08540 0.04903 0.11100 1.17435 0.81432 0.74795 0.68649 0.73670 0.96610 0.93242 0.08798 0.21195 0.17936 0.51130 0.24346 0.51241 0.23753 0.50786 0.21053 0.51243 0.25691 0.50159 0.17152 0.50249 0.18877 0.48686 0.17787 0.51106 0.21968 0.51010 0.20827 0.51159 0.23576 0.50752 0.19485 0.49551 0.20165 0.51466 0.26299 0.51470 0.24007 0.51550 0.24272 0.51097 0.23503 0.51293 0.24063 0.51174 0.26930 0.51178 0.26981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl P O O N 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 H H H H H H H H -0.013957 -0.057401 -0.063277 1.305370 -0.601262 -0.266008 -0.531885 -0.703007 -0.380275 -0.311271 -0.300434 -0.784421 -0.562678 -0.560637 0.466793 -0.441245 -0.340800 -0.321753 -0.340900 0.317024 -0.537608 0.245240 0.250061 0.281603 0.230655 0.326887 0.308746 0.335276 0.269256 0.281632 0.252656 0.297625 0.302834 0.222344 0.245227 0.241788 0.254001 0.246437 0.218959 0.218407 0.00000 -2.47456069e+00 -3.88553262e-01 -8.97455258e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2897 -0.9876 -0.2281 6.3709 -157.0309 -165.2473 -162.1345 15.7239 -11.5851 7.4569 4.4400 -3.7764 -0.6636 15.7239 -11.5851 7.4569 -638.0669 -44.0656 1.2023 -149.4056 79.6301 41.7526 -120.7704 -16.4373 7.6569 21.9404 -11427.0754 -2730.4660 -1924.3150 1074.8209 245.2093 819.9809 308.1696 187.7726 254.3199 -2624.7053 -2441.8744 -815.4118 69.8915 67.1580 268.6305 0 -2503.3943603 4.605E-9 4.399E-6 3.3010065,-2.8076416,-0.4933649,11.6903143,-8.613263,5.544045 C01 [X(C12H19Cl3N3O2P1)] -2.4745607 -0.3885533 -0.0897455 @ -0.000000396 0.000006527 -0.000004632 -0.000000363 -0.000006978 -0.000010550 -0.000001409 -0.000003940 0.000003106 -0.000003195 0.000011358 -0.000001720 0.000000821 -0.000001238 0.000011492 0.000000181 0.000000462 -0.000001353 0.000005383 -0.000007096 -0.000002146 0.000011679 -0.000003117 -0.000004998 -0.000004339 0.000001863 0.000010575 -0.000004233 0.000004786 -0.000004022 -0.000003436 -0.000002535 0.000000025 0.000007776 0.000007084 0.000001271 0.000001886 -0.000006249 -0.000007807 0.000001521 -0.000003547 0.000002218 -0.000006230 -0.000005645 0.000003755 0.000003614 0.000003647 0.000001452 -0.000001434 0.000005249 0.000000064 -0.000002216 0.000007837 0.000001478 0.000006403 -0.000002473 -0.000003786 -0.000003851 -0.000003732 0.000002161 0.000001814 0.000001931 -0.000002068 -0.000000560 -0.000007267 0.000000054 -0.000001621 -0.000003821 -0.000002846 0.000003435 -0.000000894 0.000001752 -0.000000693 -0.000003924 -0.000001204 -0.000000489 0.000006018 -0.000001364 -0.000001601 0.000007688 -0.000003285 -0.000001706 -0.000000867 0.000004107 0.000000376 -0.000002629 -0.000007160 0.000000483 -0.000002701 -0.000006872 -0.000001443 -0.000007757 0.000002422 -0.000001826 -0.000001535 0.000006721 -0.000002100 0.000003675 0.000010399 -0.000000728 0.000004755 0.000006057 -0.000000735 -0.000003061 -0.000000433 -0.000000525 0.000004832 0.000003787 -0.000000778 -0.000003208 -0.000004109 0.000000074 0.000000980 -0.000002975 0.000000514 0.000004911 -0.000001172 -0.000000051 0.000000610 0.000001605 355.48006099999986 AuxInfo=1/0/N:21,16,17,18,19,13,14,10,11,12,15,20,2,3,1,9,8,7,5,6,4/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,19.1,21.4/rA:40ClClClP4O1ONNNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s4;s8;s7;s7;s1s4;s2s10;s3s11;s9;s15;s15;s16;s17;s6s18s19;s6;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s9;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290261 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H19Cl3N3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.48006099999986 0 1 AuxInfo=1/0/N:21,16,17,18,19,13,14,10,11,12,15,20,2,3,1,9,8,7,5,6,4/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,19.1,21.4/rA:40ClClClP4O1ONNNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s4;s8;s7;s7;s1s4;s2s10;s3s11;s9;s15;s15;s16;s17;s6s18s19;s6;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s9;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14879.inp" -scrdir="/scratch/" chk=000290261-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 000290261 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 35 35 35 31 16 16 14 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000382 0.000066 0.085825 0.027318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.013566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2275.8258656219 280 628 280 97 97 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.48006099999986 AuxInfo=1/0/N:21,16,17,18,19,13,14,10,11,12,15,20,2,3,1,9,8,7,5,6,4/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,19.1,21.4/rA:40ClClClP4O1ONNNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s4;s8;s7;s7;s1s4;s2s10;s3s11;s9;s15;s15;s16;s17;s6s18s19;s6;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s9;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381134 0.000000 6.700929 7.021152 0.000000 3.085257 5.360106 5.233941 0.000000 3.731693 6.769461 4.850085 1.601566 0.000000 8.397154 7.738092 12.371370 7.765346 9.090952 0.000000 3.515897 4.155851 4.147885 1.752140 2.754300 8.397153 0.000000 4.442679 5.479731 6.226674 1.767268 2.910135 6.505974 2.728069 0.000000 4.855190 6.367457 7.545404 2.717180 3.637054 5.670634 4.010860 1.401270 0.000000 4.116420 2.790734 4.943146 2.849446 4.147321 7.778520 1.476834 3.164734 4.377914 0.000000 4.096778 4.921980 2.803995 2.774033 3.019537 9.881661 1.484675 4.002402 5.294150 2.545396 0.000000 1.869438 5.386882 6.781886 1.900187 2.928609 7.037231 3.033213 2.792609 2.997900 3.650935 4.099862 0.000000 3.726626 1.892494 5.706012 3.732734 5.029270 7.990543 2.506768 4.316463 5.324015 1.540604 3.266753 3.854645 0.000000 5.513571 5.839117 1.891579 3.533307 3.450917 10.515649 2.477654 4.356106 5.699063 3.374322 1.536820 5.219318 4.443611 0.000000 5.435626 6.277159 8.660307 3.832425 4.968413 4.246072 4.873111 2.457893 1.424958 4.849533 6.285828 3.642756 5.594686 6.783489 0.000000 6.410982 7.556083 9.955028 5.035633 5.975362 3.769890 6.234042 3.731809 2.447222 6.261039 7.616819 4.638560 6.940426 8.087780 1.417175 0.000000 5.477821 5.198519 8.696519 4.186630 5.595916 3.694389 4.759530 2.907547 2.489579 4.313020 6.239434 3.917957 4.874675 6.833925 1.420143 2.444875 0.000000 7.278977 7.906474 11.115358 6.222874 7.288019 2.503977 7.264229 4.913817 3.748695 7.066477 8.703916 5.633696 7.582791 9.234995 2.460002 1.412085 2.829103 0.000000 6.464702 5.688081 9.996302 5.549746 6.972650 2.388017 6.037675 4.312164 3.767971 5.407326 7.519934 5.048716 5.744012 8.151463 2.451744 2.817211 1.406670 2.447534 0.000000 7.304433 7.078458 11.137572 6.441966 7.723581 1.406808 7.183545 5.150546 4.266850 6.705867 8.664697 5.810292 7.064254 9.266727 2.842647 2.448004 2.451177 1.417003 1.416052 0.000000 9.425211 9.180093 13.587136 8.822210 10.033085 1.463204 9.621879 7.546658 6.535965 9.113204 11.103124 8.028700 9.355645 11.713796 5.145884 4.303195 4.900501 2.891911 3.724490 2.450767 0.000000 5.130155 2.911976 4.538400 3.674069 4.779450 8.429043 2.118453 3.845822 5.138278 1.106713 2.702545 4.716425 2.170980 3.124218 5.615818 7.030566 5.031152 7.814615 6.070279 7.402196 9.791899 0.000000 4.428829 2.956324 5.811188 2.890240 4.366702 6.747614 2.116564 2.596630 3.664681 1.103528 3.441336 3.549050 2.174691 4.095565 3.929109 5.336655 3.282723 6.071769 4.367841 5.672377 8.082401 1.776986 0.000000 3.706471 5.705624 3.033689 2.809970 2.599269 10.322962 2.132643 4.352908 5.500007 3.403789 1.103017 3.948130 3.911313 2.167091 6.592536 7.839761 6.711042 8.989278 8.015958 9.070112 11.477022 3.746214 4.231526 0.000000 4.359136 4.443030 2.904138 3.653461 4.057019 10.280991 2.119577 4.827678 6.122380 2.621628 1.104834 4.688804 2.920667 2.181489 6.973559 8.340531 6.733314 9.329927 7.917842 9.145993 11.566448 2.598529 3.687517 1.786257 0.000000 2.432535 6.456223 7.443583 2.485099 3.056971 7.133474 3.941451 3.201964 3.000828 4.684045 4.906227 1.097372 4.951871 5.911979 3.693832 4.408535 4.294506 5.467201 5.368333 5.884562 7.958201 5.723229 4.509431 4.601060 5.595390 0.000000 2.445752 4.828897 7.381756 2.511412 3.833319 6.070838 3.346687 2.810257 2.869087 3.514142 4.622795 1.098139 3.595508 5.731494 3.083614 4.114198 3.068294 4.920449 4.077449 4.906856 7.131500 4.604136 3.167792 4.686606 5.089575 1.814611 0.000000 5.306480 5.636539 5.951386 2.431419 3.342968 6.868045 2.937228 1.030141 2.090884 3.257435 4.068205 3.766714 4.629047 4.075908 3.000654 4.226242 3.330267 5.359980 4.677415 5.548971 7.925997 3.653721 2.684660 4.582797 4.894216 4.207375 3.769046 0.000000 3.889853 2.433726 5.240414 4.221902 5.271487 9.072003 2.818824 5.098399 6.181513 2.212975 3.057858 4.426221 1.099696 4.304538 6.583848 7.931822 5.944410 8.627481 6.837048 8.145206 10.429921 2.548859 3.110255 3.622981 2.389559 5.499799 4.370270 5.379726 0.000000 2.947950 2.437103 6.419286 3.593266 4.944380 7.488795 2.851761 4.243168 5.024379 2.215415 3.773705 3.178903 1.098779 5.092822 5.203299 6.460401 4.528054 7.058990 5.338993 6.572934 8.801443 3.108216 2.536060 4.179066 3.588586 4.247530 2.820354 4.779233 1.803638 0.000000 6.108325 5.475179 2.431776 3.962564 4.189741 10.242290 2.728484 4.390135 5.774107 3.172116 2.206988 5.658728 4.378840 1.100907 6.722036 8.056704 6.627645 9.122157 7.880647 9.048274 11.481988 2.613955 3.791172 3.102325 2.592139 6.424414 5.988327 3.913586 4.352149 5.173226 0.000000 5.668960 6.617946 2.436545 3.335847 2.884538 10.485932 2.841193 4.080643 5.318121 3.958641 2.190703 5.151243 5.149271 1.099475 6.534928 7.745330 6.807155 8.981229 8.178220 9.175817 11.596385 3.870528 4.484320 2.458863 3.095358 5.669110 5.763028 3.774407 5.138374 5.655193 1.819773 0.000000 5.427409 7.349319 7.826439 3.192203 3.679784 6.211044 4.650454 2.074297 1.024817 5.211787 5.784470 3.592719 6.226170 6.038010 2.102001 2.617943 3.377882 4.022199 4.546485 4.811741 6.902151 5.917841 4.573606 5.879473 6.710246 3.331295 3.671366 2.552488 7.021172 5.938897 6.185020 5.481703 0.000000 6.721660 8.431858 10.160631 5.254150 5.920915 4.667319 6.647435 4.057600 2.669548 6.889161 7.937035 4.930519 7.645446 8.332842 2.182873 1.097391 3.442450 2.170999 3.914578 3.438285 4.956141 7.663137 6.042177 8.048740 8.755340 4.484704 4.623223 4.545698 8.578891 7.158716 8.392316 7.856785 2.409814 0.000000 5.056566 4.198961 7.836821 3.698741 5.219686 4.558120 3.917191 2.585761 2.732313 3.287039 5.388632 3.661820 3.882547 6.007393 2.180111 3.436880 1.093506 3.922510 2.170510 3.440511 5.860047 3.972222 2.233433 5.965267 5.793570 4.292245 2.841747 2.921927 4.959093 3.680442 5.745191 6.112672 3.723794 4.348444 0.000000 8.127677 8.977515 12.088394 7.145669 8.100065 2.797459 8.281606 5.863614 4.611269 8.141678 9.701967 6.500791 8.650083 10.212491 3.441598 2.165134 3.922900 1.093981 3.448114 2.193178 2.592923 8.895517 7.156060 9.936575 10.360267 6.202817 5.845085 6.301658 9.685921 8.090465 10.125518 9.898958 4.706976 2.478602 5.016287 0.000000 6.824047 5.217729 10.242999 6.115441 7.625929 2.565542 6.327798 4.983334 4.665142 5.465340 7.782246 5.611229 5.622137 8.452474 3.448854 3.911338 2.180456 3.431171 1.094266 2.164947 4.024921 6.039903 4.458895 8.362996 8.039116 6.074608 4.574873 5.279095 6.709553 5.277618 8.099007 8.610681 5.514543 5.008662 2.513899 4.345032 0.000000 10.208747 9.609858 14.413839 9.735813 11.003944 2.047870 10.431999 8.478684 7.536688 9.815983 11.916406 8.903755 9.963171 12.553335 6.127032 5.370668 5.725111 3.965122 4.435757 3.329424 1.099867 10.459412 8.790204 12.328163 12.313580 8.888640 7.956693 8.836224 11.032962 9.417758 12.277861 12.494783 7.952497 6.053044 6.605984 3.686492 4.496408 0.000000 9.138074 9.481465 13.723222 8.765898 9.901205 2.133719 9.703282 7.627144 6.518867 9.314888 11.168473 7.797694 9.495646 11.860793 5.193555 4.224022 5.127659 2.876079 4.090626 2.772869 1.108042 10.086823 8.333272 11.440477 11.660205 7.606545 6.953828 8.125333 10.539866 8.837666 11.730068 11.704772 6.825331 4.743796 6.129219 2.386939 4.520836 1.804287 0.000000 9.923781 9.708926 13.701338 9.005033 10.133247 2.134228 9.863186 7.598725 6.538624 9.418381 11.332116 8.394449 9.826385 11.812652 5.202080 4.230307 5.134928 2.880096 4.096413 2.777956 1.108123 10.043737 8.355899 11.720335 11.867016 8.277700 7.565079 7.879677 10.912711 9.342185 11.552206 11.618921 6.781027 4.750691 6.131858 2.385935 4.524014 1.804207 1.809677 0.000000 C12H19Cl3N3O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.48006099999986 AuxInfo=1/0/N:21,16,17,18,19,13,14,10,11,12,15,20,2,3,1,9,8,7,5,6,4/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,19.1,21.4/rA:40ClClClP4O1ONNNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s4;s8;s7;s7;s1s4;s2s10;s3s11;s9;s15;s15;s16;s17;s6s18s19;s6;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s9;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3025891 0.0954435 0.0873281 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= 16290 NPrTT= 78309 LenC2= 13030 LenP2D= 38325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.73D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2502.92591916624 -2502.42616387055 0.499755295690 -2503.01855378242 -0.592389911874 -2503.32965344329 -0.311099660867 -2503.37911584169 -0.049462398400 -2503.39190020228 -0.012784360592 -2503.39339369248 -0.001493490196 -2503.39388365377 -0.000489961292 -2503.39398280318 -0.000099149403 -2503.39402555925 -0.000042756072 -2503.39403088627 -0.000005327027 -2503.39432843165 -0.000297545375 -2503.39433120676 -0.000002775107 -2503.39433017991 0.000001026846 -2503.39433149756 -0.000001317646 -2503.39433155269 -0.000000055135 -2503.39433155501 -0.000000002322 -2503.39433155551 -0.000000000498 -2503.39433155541 0.000000000102 -2503.39433155551 -0.000000000104 -2503.39433156 20 2.494652570340e+03 -1.046534105345e+04 3.191468285936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652500 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= 690000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.41D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.08D+02 2.07D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.02D-01 7.41D-02. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.83D-04 1.66D-03. 90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.74D-08 1.54D-05. 10 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.01D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.09D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 583 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.125 -13.402 203.098 -1.353 -4.114 144.651 466.926 -38.784 402.921 3.464 -16.911 232.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4977.100S 2018-04-12T14:55:27.000+02:00 -100.71842 -100.69567 -100.68581 -76.48967 -18.79529 -18.73959 -14.06568 -14.05905 -14.04106 -9.98109 -9.96706 -9.96554 -9.96395 -9.95955 -9.95638 -9.95552 -9.95301 -9.92003 -9.91899 -9.91661 -9.91344 -9.19677 -9.17427 -9.16443 -7.02316 -7.00865 -7.00828 -6.99996 -6.99012 -6.98649 -6.98622 -6.97668 -6.97636 -6.46162 -4.67822 -4.67781 -4.67653 -0.97059 -0.94263 -0.89676 -0.85578 -0.79935 -0.79535 -0.77989 -0.76713 -0.75143 -0.69454 -0.69224 -0.68394 -0.66570 -0.64316 -0.63190 -0.58835 -0.58321 -0.57314 -0.54922 -0.53289 -0.51860 -0.50268 -0.48659 -0.47327 -0.46135 -0.45033 -0.43437 -0.43105 -0.42572 -0.41679 -0.41573 -0.41342 -0.40303 -0.39086 -0.39053 -0.37746 -0.37716 -0.36680 -0.36561 -0.36311 -0.35525 -0.34732 -0.34113 -0.33399 -0.32536 -0.31131 -0.28605 -0.28405 -0.27971 -0.26696 -0.26545 -0.26023 -0.25677 -0.25106 -0.24735 -0.23867 -0.23636 -0.23386 -0.22096 -0.17897 -0.06447 -0.05163 -0.04544 -0.02561 -0.02456 -0.01259 0.01389 0.02199 0.03688 0.04601 0.05123 0.06098 0.06335 0.07869 0.08168 0.08702 0.09389 0.09610 0.10240 0.10937 0.11754 0.12913 0.13616 0.14105 0.14189 0.14793 0.15705 0.16180 0.16321 0.16811 0.17339 0.17972 0.18462 0.19106 0.19631 0.20337 0.20959 0.21804 0.22645 0.22781 0.24246 0.25430 0.26012 0.26324 0.26651 0.27336 0.27716 0.28481 0.29155 0.29705 0.30601 0.30959 0.32056 0.32606 0.33170 0.34359 0.34944 0.36163 0.36526 0.37243 0.37980 0.38684 0.38970 0.39497 0.39650 0.41025 0.41367 0.41554 0.42323 0.42811 0.44525 0.45423 0.46730 0.47790 0.48211 0.49881 0.51194 0.52847 0.53484 0.56376 0.57392 0.58955 0.60368 0.61125 0.61599 0.62315 0.63774 0.64806 0.65527 0.66911 0.68404 0.69043 0.70036 0.70331 0.71847 0.71952 0.72194 0.73285 0.75391 0.76139 0.77462 0.77726 0.78566 0.80641 0.81703 0.83366 0.85093 0.85876 0.87675 0.88644 0.89102 0.90142 0.91048 0.92359 0.93229 0.94531 0.95934 0.97430 0.98284 1.00342 1.02327 1.02949 1.03414 1.03874 1.05393 1.07163 1.07525 1.08852 1.09662 1.12259 1.13972 1.14853 1.16107 1.18319 1.20039 1.20921 1.25275 1.28626 1.32842 1.36125 1.37021 1.43568 1.46185 1.51368 1.57951 1.78420 4.67648 4.71441 4.79165 5.88120 5.89310 5.89695 5.89777 5.90396 5.90764 5.90907 5.91838 5.92476 6.28986 8.62976 8.66425 8.68449 22.26301 22.44775 22.48783 22.50775 22.51939 22.52612 22.56728 22.58015 22.61627 22.62002 22.69839 22.77105 31.40467 31.46244 31.49366 41.50455 41.55533 166.66258 217.49875 217.53749 217.55994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl P O O N 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 H H H H H H H H -0.014009 -0.057440 -0.063286 1.305448 -0.601393 -0.266025 -0.531915 -0.702920 -0.380233 -0.311216 -0.300552 -0.784349 -0.562495 -0.560525 0.466644 -0.441131 -0.340834 -0.321818 -0.340853 0.317141 -0.537612 0.245191 0.250038 0.281631 0.230631 0.326898 0.308741 0.335238 0.269236 0.281578 0.252651 0.297580 0.302836 0.222314 0.245255 0.241758 0.253995 0.246451 0.218957 0.218394 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 P O O N N N C C C C C C C C C C C C -0.014009 -0.057440 -0.063286 1.305448 -0.601393 -0.266025 -0.531915 -0.367682 -0.077397 0.184013 0.211710 -0.148711 -0.011680 -0.010295 0.466644 -0.218817 -0.095578 -0.080060 -0.086858 0.317141 0.146190 0.00000 -2.37132997e+00 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