Gaussian 09 GINC-KIMIK2033 CBGUSER 000179083 EM64L-G09RevD.01 8-Oct-2017 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 273.6329999999998 0 1 AuxInfo=1/0/N:20,19,18,7,8,17,15,12,16,14,6,13,10,11,9,1,5,3,4,2/E:(4,5)/CRV:3.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:36ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;;s13s14;s14;s13;s16s17;s14;s16;s6;s7;s7;s8;s8;s3;s12;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3757.inp" -scrdir="/scratch/" chk=000179083.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179083 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 12 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 20 11 9 6 9 26 5 11 13 12 7 8 21 8 22 23 24 25 10 11 12 27 15 17 15 16 19 28 18 20 18 29 30 31 32 33 34 35 36 1.6735 1.2219 1.4559 1.4022 1.0122 1.3709 1.3987 1.4458 1.358 1.5233 1.5234 1.1066 1.5182 1.0866 1.0879 1.0878 1.0866 1.4693 1.4045 1.4333 1.0786 1.4033 1.4013 1.3997 1.4153 1.4936 1.0922 1.402 1.4935 1.3963 1.0895 1.0907 1.0986 1.1001 1.0999 1.1002 1.0981 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 11 4 3 3 3 7 8 6 6 8 8 22 6 6 7 7 24 2 2 3 9 9 11 1 1 4 5 5 10 4 4 15 15 15 16 13 13 14 14 14 18 13 13 18 16 16 17 14 14 14 31 31 32 16 16 16 34 34 35 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 26 26 11 13 13 12 7 8 21 21 21 22 23 22 23 23 24 25 24 25 25 3 10 10 11 12 12 4 10 10 10 27 27 15 17 17 16 19 19 14 28 28 18 20 20 18 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.4803 117.5009 122.0172 110.5617 121.4062 128.0292 106.8391 118.7739 118.8009 111.8257 119.3629 119.351 120.5058 119.0763 119.5719 119.7841 110.0767 119.079 120.5024 119.7856 119.569 110.0785 120.9243 123.0818 115.9939 123.3844 131.3412 105.2735 124.9765 128.0158 106.997 110.3275 121.8845 127.7875 119.1596 119.5377 121.3024 119.6532 119.4495 120.8972 119.671 119.874 120.4516 119.5107 120.7816 119.7073 118.575 121.4026 120.0188 121.2767 119.7425 118.9802 112.7543 111.2864 111.3493 106.8536 106.9696 107.3235 111.2955 112.7902 111.3289 106.9376 107.2438 106.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 26 26 26 6 6 26 26 11 13 5 5 13 13 5 5 11 11 4 4 3 3 21 21 3 3 21 21 22 22 23 23 2 2 3 3 9 9 12 12 9 9 11 11 4 4 17 17 4 4 15 15 16 16 19 19 15 15 19 19 15 15 15 16 16 16 14 14 20 20 14 14 14 18 18 18 13 13 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 9 9 9 9 5 5 11 11 11 11 13 13 13 13 12 12 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 18 18 18 18 7 8 21 7 8 21 2 10 2 10 12 12 1 10 1 10 15 17 15 17 10 27 22 23 22 23 24 25 24 25 24 25 24 25 11 12 11 12 1 4 1 4 5 27 5 27 14 28 14 28 18 29 18 29 13 28 13 28 18 20 18 20 31 32 33 31 32 33 17 30 17 30 34 35 36 34 35 36 16 30 16 30 145.5746 -145.1237 0.2343 -34.871 34.4307 179.7887 0.1951 -179.8888 -179.3388 0.5774 0.3759 179.8063 178.5656 -0.3225 -0.8172 -179.7053 -42.7378 137.0945 136.5851 -43.5826 -0.2834 179.4676 -0.3551 -141.9371 142.3615 0.7795 141.9813 0.397 -0.76 -142.3444 -141.2151 0.0035 0.0022 141.2208 3.5725 -176.0251 -176.3417 4.0608 1.6081 -179.5484 -178.7051 0.1384 179.7405 0.008 0.0888 -179.6436 -179.3377 1.3225 0.833 -178.5067 178.9631 -1.7311 -1.2083 178.0975 0.0957 179.4315 -179.9734 -0.6375 -0.6186 179.5958 179.4515 -0.3341 0.4427 120.4975 -119.8062 -179.6272 -59.5725 60.1238 0.2324 -179.4939 -179.9796 0.2941 60.137 -179.6686 -59.4508 -119.6482 0.5461 120.7639 0.6691 -179.6025 -178.6466 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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= 12246 NPrTT= 61892 LenC2= 9967 LenP2D= 31282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.00D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00156872 0.00000187 0.00000000 0.00000078 0.00000003 0.00000003 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 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 3.36165 2.40282 2.73219 2.63193 1.92969 2.65812 2.62372 2.71973 2.57151 2.90643 2.88663 2.06441 2.91679 2.06785 2.06605 2.06570 2.07050 2.81132 2.65994 2.70953 2.05893 2.67062 2.66642 2.66885 2.70247 2.86816 2.06740 2.67537 2.86717 2.66548 2.06510 2.07098 2.08347 2.09203 2.09168 2.09205 2.08386 2.09180 2.12336 2.07316 2.08458 1.93267 2.07091 2.27940 1.82150 2.11509 2.09518 1.93274 2.04997 2.07578 2.05457 2.05804 2.05315 2.07272 1.99900 2.06200 2.06369 2.07601 2.05030 1.98654 2.13293 2.15314 1.99706 2.22039 2.25077 1.81139 2.14971 2.24079 1.89005 1.96907 2.06505 2.24699 2.06665 2.11415 2.10181 2.08273 2.09380 2.10665 2.10850 2.07232 2.10230 2.07354 2.10853 2.10110 2.07158 2.11017 2.10133 2.12795 2.07878 2.07638 1.94359 1.94519 1.94638 1.88094 1.88230 1.86170 1.94655 1.94226 1.94737 1.88188 1.86072 1.88127 2.19738 -2.83613 -0.30982 -1.01387 0.23580 2.76211 0.04558 -3.08386 -3.02592 0.12783 0.00101 3.12290 3.06048 -0.00912 -0.05834 -3.12795 -0.66911 2.43613 2.44821 -0.72973 0.00756 3.08607 0.03314 -2.48049 2.50007 -0.01356 2.44190 -0.06834 -0.03505 -2.54528 -2.52770 -0.01653 0.00804 2.51921 0.38077 -2.71600 -2.77314 0.41327 0.12556 -3.09292 -3.05192 0.01279 3.09194 0.02156 -0.01291 -3.08328 3.12290 -0.00764 0.01739 -3.11315 -3.12980 -0.00354 -0.02529 3.10097 0.00129 3.13165 3.14132 -0.01151 -0.01137 3.13743 3.13180 -0.00258 -0.01408 2.08699 -2.11768 3.12593 -1.05619 1.02233 0.00314 -3.12546 3.13756 0.00896 1.03799 3.14026 -1.04086 -2.09629 0.00599 2.10805 0.01514 -3.13943 -3.11120 0.01741 -0.00039 -0.00132 0.00007 0.00011 -0.00005 0.00040 -0.00045 -0.00004 0.00012 -0.00010 -0.00011 0.00012 -0.00006 0.00007 0.00002 0.00003 0.00010 0.00011 0.00007 -0.00035 0.00007 0.00016 -0.00004 -0.00001 0.00012 -0.00003 0.00000 0.00007 -0.00005 0.00005 0.00014 0.00005 0.00009 0.00004 0.00005 0.00001 0.00010 0.00008 0.00006 0.00015 -0.00021 -0.00032 0.00048 -0.00016 0.00016 -0.00001 0.00003 0.00008 -0.00006 -0.00011 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00011 -0.00006 0.00018 -0.00018 0.00010 0.00007 -0.00026 -0.00001 0.00025 -0.00017 0.00032 -0.00011 0.00024 -0.00027 0.00003 -0.00001 -0.00006 0.00006 -0.00002 0.00006 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00005 -0.00003 0.00004 -0.00002 0.00004 -0.00006 -0.00002 -0.00005 -0.00017 -0.00013 -0.00016 -0.00008 -0.00036 0.00002 -0.00026 0.00013 0.00014 -0.00002 0.00024 -0.00004 0.00022 0.00009 0.00014 0.00010 0.00015 -0.00045 0.00012 0.00000 0.00005 0.00004 0.00009 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00025 -0.00006 0.00004 0.00022 -0.00005 -0.00033 -0.00019 -0.00048 0.00044 -0.00023 0.00060 -0.00007 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00004 0.00007 0.00005 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 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0.00015 -0.00007 -0.00005 -0.00008 -0.00012 0.00017 -0.00007 0.00015 0.00170 0.00136 0.00169 0.00143 0.00109 0.00143 -0.00049 -0.00095 -0.00025 -0.00070 0.00099 0.00079 0.00006 -0.00113 0.00026 -0.00092 -0.00208 -0.00181 -0.00230 -0.00203 -0.00050 0.00045 -0.00107 -0.00065 -0.00131 -0.00089 0.00042 0.00023 0.00044 0.00024 -0.00039 -0.00054 -0.00015 -0.00030 0.00077 0.00037 0.00123 0.00083 -0.00078 0.00045 -0.00046 0.00076 0.00017 -0.00091 -0.00015 -0.00123 -0.00041 -0.00021 -0.00066 -0.00046 0.00031 0.00055 0.00059 0.00083 0.00028 0.00007 0.00044 0.00024 0.00017 -0.00002 0.00000 -0.00019 -0.00067 -0.00059 -0.00076 -0.00049 -0.00042 -0.00059 -0.00024 -0.00019 -0.00005 0.00000 0.00096 0.00110 0.00116 0.00077 0.00091 0.00097 -0.00014 -0.00019 -0.00038 -0.00043 3.36151 2.40252 2.73218 2.63177 1.92969 2.65761 2.62361 2.71966 2.57161 2.90637 2.88662 2.06436 2.91671 2.06788 2.06611 2.06575 2.07053 2.81140 2.65985 2.70940 2.05894 2.67066 2.66635 2.66884 2.70249 2.86816 2.06743 2.67540 2.86715 2.66548 2.06521 2.07101 2.08351 2.09205 2.09169 2.09204 2.08391 2.09183 2.12357 2.07332 2.08420 1.93258 2.07169 2.27871 1.82183 2.11481 2.09473 1.93250 2.05039 2.07652 2.05448 2.05802 2.05360 2.07255 1.99888 2.06184 2.06393 2.07574 2.05043 1.98656 2.13322 2.15299 1.99691 2.22032 2.25070 1.81154 2.14935 2.24126 1.89003 1.96869 2.06544 2.24704 2.06695 2.11374 2.10193 2.08270 2.09379 2.10670 2.10843 2.07244 2.10226 2.07362 2.10850 2.10104 2.07155 2.11000 2.10153 2.12789 2.07876 2.07647 1.94353 1.94514 1.94630 1.88106 1.88245 1.86163 1.94650 1.94218 1.94725 1.88205 1.86065 1.88142 2.19908 -2.83477 -0.30813 -1.01244 0.23690 2.76354 0.04508 -3.08481 -3.02616 0.12713 0.00200 3.12369 3.06054 -0.01025 -0.05808 -3.12887 -0.67119 2.43432 2.44591 -0.73177 0.00706 3.08651 0.03208 -2.48114 2.49876 -0.01446 2.44232 -0.06811 -0.03461 -2.54504 -2.52810 -0.01708 0.00789 2.51891 0.38154 -2.71563 -2.77191 0.41411 0.12479 -3.09247 -3.05237 0.01355 3.09211 0.02065 -0.01306 -3.08452 3.12249 -0.00785 0.01673 -3.11361 -3.12949 -0.00298 -0.02470 3.10181 0.00157 3.13172 -3.14142 -0.01127 -0.01120 3.13741 3.13180 -0.00277 -0.01474 2.08640 -2.11844 3.12544 -1.05661 1.02173 0.00290 -3.12564 3.13751 0.00896 1.03895 3.14136 -1.03970 -2.09551 0.00690 2.10902 0.01500 -3.13962 -3.11158 0.01698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001318 0.000172 0.008089 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.208768e-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 R38 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 12 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 20 11 9 6 9 26 5 11 13 12 7 8 21 8 22 23 24 25 10 11 12 27 15 17 15 16 19 28 18 20 18 29 30 31 32 33 34 35 36 1.7789 1.2715 1.4458 1.3928 1.0211 1.4066 1.3884 1.4392 1.3608 1.538 1.5275 1.0924 1.5435 1.0943 1.0933 1.0931 1.0957 1.4877 1.4076 1.4338 1.0895 1.4132 1.411 1.4123 1.4301 1.5178 1.094 1.4157 1.5172 1.4105 1.0928 1.0959 1.1025 1.1071 1.1069 1.1071 1.1027 1.1069 -DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 9 5 5 11 4 3 3 3 7 8 6 6 8 8 22 6 6 7 7 24 2 2 3 9 9 11 1 1 4 5 5 10 4 4 15 15 15 16 13 13 14 14 14 18 13 13 18 16 16 17 14 14 14 31 31 32 16 16 16 34 34 35 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 26 26 11 13 13 12 7 8 21 21 21 22 23 22 23 23 24 25 24 25 25 3 10 10 11 12 12 4 10 10 10 27 27 15 17 17 16 19 19 14 28 28 18 20 20 18 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.6598 118.7835 119.4377 110.7337 118.6542 130.6 104.364 121.1857 120.0452 110.7377 117.4547 118.9337 117.7181 117.9168 117.6366 118.7584 114.5343 118.1441 118.2406 118.9464 117.4733 113.8201 122.2076 123.3656 114.4229 127.2188 128.9598 103.7847 123.1694 128.3879 108.2921 112.8197 118.3187 128.7429 118.4105 121.1318 120.4246 119.3318 119.9661 120.7021 120.8084 118.7354 120.4532 118.8048 120.8098 120.3841 118.6928 120.9038 120.3975 121.9224 119.1054 118.9681 111.3596 111.4513 111.5194 107.7699 107.8476 106.6676 111.5293 111.2833 111.576 107.8238 106.6111 107.789 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 9 9 9 26 26 26 6 6 26 26 11 13 5 5 13 13 5 5 11 11 4 4 3 3 21 21 3 3 21 21 22 22 23 23 2 2 3 3 9 9 12 12 9 9 11 11 4 4 17 17 4 4 15 15 16 16 19 19 15 15 19 19 15 15 15 16 16 16 14 14 20 20 14 14 14 18 18 18 13 13 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 9 9 9 9 5 5 11 11 11 11 13 13 13 13 12 12 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 18 18 18 7 8 21 7 8 21 2 10 2 10 12 12 1 10 1 10 15 17 15 17 10 27 22 23 22 23 24 25 24 25 24 25 24 25 11 12 11 12 1 4 1 4 5 27 5 27 14 28 14 28 18 29 18 29 13 28 13 28 18 20 18 20 31 32 33 31 32 33 17 30 17 30 34 35 36 34 35 36 16 30 16 125.9006 -162.4983 -17.7515 -58.0905 13.5106 158.2574 2.6113 -176.6922 -173.3722 7.3244 0.0579 178.9291 175.3526 -0.5228 -3.3428 -179.2181 -38.3373 139.5799 140.2722 -41.8106 0.433 176.8185 1.899 -142.1216 143.2435 -0.7771 139.9103 -3.9155 -2.0081 -145.834 -144.8267 -0.9473 0.4607 144.3401 21.8163 -155.6155 -158.8893 23.6789 7.1941 -177.2112 -174.8619 0.7328 177.155 1.2353 -0.7394 -176.6591 178.929 -0.438 0.9966 -178.3704 -179.3243 -0.2027 -1.4488 177.6727 0.0741 179.4302 -180.0156 -0.6595 -0.6513 179.7615 179.439 -0.1481 -0.8065 119.5755 -121.3341 179.1026 -60.5155 58.5749 0.1798 -179.0754 179.7687 0.5136 59.4723 179.9239 -59.6369 -120.1083 0.3433 120.7825 0.8677 -179.8761 -178.2584 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 0 273.6329999999998 AuxInfo=1/0/N:20,19,18,7,8,17,15,12,16,14,6,13,10,11,9,1,5,3,4,2/E:(4,5)/CRV:3.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:36ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;;s13s14;s14;s13;s16s17;s14;s16;s6;s7;s7;s8;s8;s3;s12;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944567 0.000000 4.640097 2.284733 0.000000 2.727719 4.258220 4.667000 0.000000 3.887085 4.639691 4.350981 1.370891 0.000000 5.595439 2.776289 1.455875 6.045853 5.803535 0.000000 6.953409 4.168857 2.564224 7.154159 6.719641 1.523344 0.000000 6.903832 4.164387 2.564597 7.146072 6.732163 1.523362 1.518190 0.000000 3.245117 1.221853 1.402197 3.667495 3.730617 2.481274 3.783831 3.782208 0.000000 2.769142 2.368890 2.435351 2.253320 2.291531 3.792973 4.943525 4.943404 1.469307 0.000000 1.673471 2.913671 3.751599 1.398707 2.276536 5.004048 6.237458 6.218187 2.530306 1.404480 0.000000 3.899565 3.729524 3.037349 2.191399 1.358036 4.492734 5.371978 5.395509 2.644909 1.433339 2.255578 0.000000 3.257060 5.459839 6.096722 1.445799 2.456696 7.452933 8.585675 8.568907 5.027769 3.667430 2.557026 3.571958 0.000000 5.369629 7.772241 8.335545 3.740047 4.336373 9.715583 10.850336 10.713123 7.334406 5.954148 4.897628 5.622409 2.423495 0.000000 4.454470 6.570832 6.975701 2.456995 2.975318 8.371548 9.485206 9.339913 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7.663165 4.873654 3.463774 8.018239 7.665604 2.259101 2.282654 1.093120 4.604565 5.832548 7.048741 6.349372 9.412583 11.506918 10.121230 12.196738 10.227832 11.591554 12.389384 13.694630 2.571905 3.166687 2.598580 0.000000 7.324841 4.878263 2.785641 7.056399 6.452360 2.262238 2.267870 1.095659 4.151429 5.027304 6.339657 5.167653 8.450276 10.389167 8.988648 11.223609 9.438202 10.771399 11.146764 12.720790 3.162429 2.556604 3.163559 1.833791 0.000000 5.152572 3.235120 1.021147 4.549272 3.974674 2.134216 2.959991 2.747828 2.092960 2.556348 3.910842 2.659232 5.963531 7.997741 6.587593 8.768115 6.942714 8.282399 8.872164 10.277196 2.990962 2.898492 3.993355 3.730936 2.542205 0.000000 5.028375 4.270562 2.963950 3.216266 2.108428 4.279636 4.822061 5.003541 3.066584 2.279970 3.304264 1.089537 4.502989 6.341014 4.960502 7.186817 5.607043 6.848852 7.159445 8.666379 5.027537 4.328520 5.790369 6.044614 4.668378 2.364388 0.000000 4.992726 6.819941 6.566544 2.641825 2.613516 8.003455 8.984621 8.819700 5.972187 4.526116 3.891818 3.834655 2.163502 2.181205 1.094023 3.451077 3.431671 3.897858 2.750160 4.740747 8.427457 8.695534 9.938278 9.688240 8.424809 6.127887 4.464746 0.000000 2.816802 5.395943 6.611581 2.732255 3.969489 7.819397 8.912157 9.166844 5.347262 4.275316 2.995966 4.678232 2.183815 3.943669 3.445674 3.457156 1.092803 2.177993 5.461241 4.722894 7.757752 8.857914 9.523154 9.926249 9.293535 6.826265 5.692300 4.336620 0.000000 4.944997 7.842287 8.983819 4.642617 5.746696 10.240884 11.353798 11.535993 7.762744 6.590705 5.265287 6.765659 3.417980 3.441671 3.899997 2.171350 2.165158 1.095917 4.730039 2.738874 10.193605 11.260250 11.999648 12.292999 11.578217 9.094229 7.736671 4.993674 2.494350 0.000000 7.025067 9.159946 8.892516 4.935362 4.933763 10.319645 11.284179 11.041834 8.336835 6.901492 6.183561 6.172198 4.043711 2.176725 2.632158 3.480083 4.871612 4.626224 1.102526 4.073791 10.758723 10.957497 12.264623 11.888938 10.553596 8.387743 6.684627 2.380157 5.944282 5.598401 0.000000 7.663793 10.022970 10.015181 5.664885 5.814464 11.458192 12.394737 12.315185 9.312188 7.836755 6.966797 7.155091 4.495192 2.181318 3.272566 2.892019 4.883847 4.217296 1.107054 2.959596 11.842404 12.030039 13.321070 13.198015 11.907224 9.599088 7.720387 3.513477 5.950962 4.981937 1.784979 0.000000 7.238171 9.835049 9.923901 5.684985 6.072881 11.333121 12.427359 12.162837 9.190529 7.786422 6.813567 7.320308 4.503396 2.182029 3.283336 2.880178 4.892496 4.215024 1.106869 2.932219 11.631007 12.202509 13.361766 12.947814 11.766725 9.548770 8.000259 3.536051 5.969614 4.980065 1.785712 1.775849 0.000000 7.647911 10.395544 10.922462 6.284012 6.862213 12.325388 13.342478 13.399981 9.958156 8.546281 7.410309 8.181464 4.876249 2.887625 4.217841 2.181838 4.509711 3.283495 2.944797 1.107065 12.524162 13.063762 14.155243 14.249242 13.175300 10.721307 8.934745 4.991990 5.399086 3.508796 4.012453 2.511660 3.046910 0.000000 6.983257 9.961499 10.851586 6.274845 7.167080 12.185010 13.300741 13.372901 9.735032 8.440576 7.152012 8.373959 4.855503 3.480080 4.628584 2.175464 4.050223 2.640712 4.073831 1.102732 12.227742 13.143850 14.032566 14.151314 13.279754 10.810440 9.265733 5.607346 4.723060 2.368544 5.157471 4.022641 3.997303 1.785766 0.000000 7.209000 10.196520 10.817704 6.287487 7.065592 12.187454 13.350242 13.237001 9.825232 8.481843 7.250830 8.307426 4.873750 2.889372 4.217121 2.182320 4.515067 3.287783 2.949606 1.106930 12.303567 13.200154 14.171178 13.994578 13.024909 10.654540 9.157605 4.995293 5.414807 3.519759 4.009388 3.086502 2.489477 1.775256 1.785262 0.000000 0.9021745 0.1205102 0.1099499 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= 223 223 224 224 224 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 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 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= 12246 NPrTT= 61892 LenC2= 9932 LenP2D= 31119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1279.09299675485 -1278.36231331102 0.730683443830 -1279.22954997365 -0.867236662627 -1279.46309324025 -0.233543266601 -1279.46856257980 -0.005469339547 -1279.50850565623 -0.039943076434 -1279.51061933797 -0.002113681741 -1279.51073092038 -0.000111582414 -1279.51076520721 -0.000034286822 -1279.51084543129 -0.000080224081 -1279.51084332133 0.000002109958 -1279.51084614813 -0.000002826795 -1279.51084611503 0.000000033093 -1279.51084619933 -0.000000084296 -1279.51084620308 -0.000000003757 -1279.51084620350 -0.000000000416 -1279.51084620353 -0.000000000026 -1279.51084620351 0.000000000014 -1279.51084620 18 1.275098862624e+03 -6.135277645973e+03 2.013517546877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34409442e-01 7.64147413e-01 -5.41931698e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011107932 -0.033243771 0.042320450 0.009956363 -0.048920877 0.050130684 0.003616091 -0.008230682 0.008262990 0.001618115 -0.013469783 0.013817965 -0.002859268 0.020601390 -0.021939262 -0.010296034 -0.001562623 0.000809636 0.008266930 -0.009511460 -0.007568925 0.007371917 0.008095861 0.009862873 0.006463281 0.044567149 -0.045157588 -0.002086426 0.002730592 -0.003407115 0.004733503 0.031035469 -0.039515760 -0.006362448 -0.011827514 0.015235659 0.015627689 0.003492388 -0.003117115 0.002351277 0.002644037 -0.001185438 0.005591167 0.001769033 -0.001661302 -0.001962458 -0.003778294 0.001010158 0.005146858 -0.004986668 -0.000780986 -0.000695069 -0.005530792 0.001074229 -0.006069963 0.008820565 -0.000572664 -0.010505946 -0.001253039 0.001414373 -0.001482412 0.007272598 -0.007348717 -0.006155900 0.004159828 -0.004370116 0.003479122 -0.003355076 0.004297203 0.003505911 -0.004129894 0.003542565 -0.006144056 0.004010710 -0.004545180 -0.003230874 0.004777799 -0.004697857 -0.000239381 0.005393579 -0.006619771 0.001611922 0.000336252 -0.000066115 0.001987849 -0.000991395 -0.000620098 -0.002091064 -0.002608230 0.000294844 0.003287400 0.001223945 -0.000495365 -0.004526554 -0.000233409 -0.002081276 -0.003901355 0.000492339 0.003277498 -0.003539440 0.002634106 -0.002615801 0.001458257 -0.003636048 0.000270190 -0.002817071 0.003211918 0.002745135 0.050130684 0.013026135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.52631438946 -1279.52631531718 -0.000000927713 -1279.52647580178 -0.000160484606 -1279.52647101255 0.000004789236 -1279.52647661593 -0.000005603382 -1279.52647658357 0.000000032354 -1279.52647668996 -0.000000106385 -1279.52647669515 -0.000000005189 -1279.52647669536 -0.000000000207 -1279.52647669543 -0.000000000070 -1279.52647669539 0.000000000031 -1279.52647670 11 1.274274059642e+03 -6.096577478919e+03 1.994610032744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -100.726167 -18.727399 -14.100218 -14.039007 -14.030144 -10.005262 -10.005110 -9.960126 -9.945572 -9.942560 -9.931234 -9.923711 -9.922692 -9.916432 -9.912214 -9.912185 -9.910906 -9.905965 -9.899599 -9.899024 -9.204946 -7.031566 -7.016740 -7.015790 -0.984937 -0.941640 -0.853591 -0.819459 -0.806958 -0.775842 -0.768718 -0.719981 -0.708543 -0.698569 -0.646568 -0.626561 -0.604577 -0.571216 -0.555994 -0.550792 -0.545282 -0.536835 -0.506013 -0.491900 -0.467742 -0.450293 -0.444355 -0.435628 -0.422392 -0.419201 -0.410347 -0.393201 -0.390305 -0.386611 -0.375129 -0.371654 -0.360867 -0.358281 -0.349164 -0.347908 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2.284951 1.840489 2.634787 2.128604 2.171435 2.080559 2.134429 1.791950 2.318746 2.844602 2.112533 2.060702 2.375679 2.319134 2.826659 2.307301 2.149493 2.751933 2.922106 2.366838 2.380611 2.539888 2.343161 2.438145 2.721540 2.377077 2.549377 2.332045 2.420147 2.556169 2.666782 2.351003 2.889206 2.980022 2.723981 3.010782 2.719428 2.910768 2.926192 2.972885 2.879168 2.871133 2.791391 2.776450 2.826001 2.618771 3.088473 2.933697 2.896735 2.750182 2.795676 2.843343 2.760877 2.824492 2.733316 2.603189 2.800364 3.078826 2.750389 2.781574 2.906991 2.841371 2.709007 3.098289 2.861889 2.689126 3.544972 3.379150 3.505380 4.085038 5.171209 16.512179 16.575499 16.505900 34.922065 57.410881 57.411079 57.428655 57.412469 57.399968 57.405004 57.397921 57.384117 57.378800 57.394514 57.403302 57.387963 57.392140 57.396255 57.384650 80.083029 80.069943 80.060023 105.844498 562.045949 1.274274059642D+03 PT10188.200S Sun Oct 8 08:24:19 2017 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.149986 -0.250403 -0.399968 -0.218266 -0.028178 -0.090503 -0.500214 -0.500364 0.255221 0.196129 -0.332394 -0.428277 0.537188 0.381150 -0.612255 0.348138 -0.397168 -0.424583 -0.822560 -0.821106 0.278892 0.233943 0.245935 0.246002 0.234024 0.290980 0.251802 0.274512 0.267987 0.242001 0.239321 0.229408 0.229017 0.229205 0.236172 0.229225 0.00000 -10.00526 -10.00511 -9.96013 -9.94557 -9.94256 -9.93123 -9.92371 -9.92269 -9.91643 -9.91221 -9.91219 -9.91091 -9.90596 -9.89960 -9.89902 -9.20495 -7.03157 -7.01674 -7.01579 -0.98494 -0.94164 -0.85359 -0.81946 -0.80696 -0.77584 -0.76872 -0.71998 -0.70854 -0.69857 -0.64657 -0.62656 -0.60458 -0.57122 -0.55599 -0.55079 -0.54528 -0.53684 -0.50601 -0.49190 -0.46774 -0.45029 -0.44436 -0.43563 -0.42239 -0.41920 -0.41035 -0.39320 -0.39031 -0.38661 -0.37513 -0.37165 -0.36087 -0.35828 -0.34916 -0.34791 -0.33986 -0.33147 -0.32534 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74385 1.22398 0.97526 1.00863 1.10633 0.89801 1.80386 1.79484 1.78827 0.22640 0.22779 0.22832 0.94655 0.82413 0.74042 0.91587 0.79976 0.68110 1.13253 0.85918 0.97364 0.86289 1.29982 1.04192 1.03146 0.45400 0.26636 0.34977 1.15915 0.83117 0.82638 0.70787 0.96048 1.00628 1.15090 0.11354 0.18253 0.44506 1.15928 0.83089 0.83633 0.73184 0.99578 1.04184 1.01024 0.10981 0.29015 0.20928 1.16011 0.82995 0.91491 0.82691 0.99178 0.90608 0.91055 0.07646 0.22079 0.19359 1.17421 0.81443 0.73952 0.46764 0.76748 0.93867 0.92816 -0.01343 0.13418 0.14297 1.17425 0.81444 0.73475 0.57956 0.91233 0.89724 0.86401 0.18925 0.17954 0.12606 1.17422 0.81445 0.73149 0.58561 0.91440 0.86829 0.89927 0.21004 0.13180 0.18504 1.17449 0.81405 0.78676 0.22896 0.88826 0.83205 0.78102 0.05858 0.06115 0.15619 1.17424 0.81400 0.74500 0.44778 0.90236 0.86647 0.87587 -0.12782 0.06796 -0.01274 1.17437 0.81404 0.74053 0.69948 0.88408 0.84524 0.81853 0.12696 0.11910 0.06013 1.17434 0.81411 0.76133 0.54437 0.86333 0.85940 0.88942 0.12526 0.20467 0.19642 1.17434 0.81410 0.76366 0.29668 0.78519 0.95408 0.85019 -0.11259 -0.23435 0.19652 1.17441 0.81392 0.75497 0.41388 0.91111 0.89814 0.76659 -0.11957 -0.17206 0.19634 1.17435 0.81395 0.75174 0.56759 0.92263 0.92551 0.77689 0.17973 0.24050 0.23535 1.17441 0.81394 0.75627 0.41671 0.89848 0.91011 0.76458 -0.08293 -0.17301 0.18911 1.17436 0.81405 0.75215 0.54661 0.92780 0.91902 0.77739 0.10223 0.12971 0.24267 1.17439 0.81403 0.75265 0.54787 0.91458 0.92874 0.77011 0.10963 0.14288 0.25286 1.17419 0.81430 0.72280 0.73619 0.92177 0.88900 0.92201 0.22285 0.18389 0.22383 1.17419 0.81430 0.72265 0.73475 0.87522 0.93575 0.92173 0.15335 0.25024 0.22611 0.51015 0.21091 0.51199 0.25379 0.51271 0.23920 0.51266 0.23947 0.51283 0.25613 0.49732 0.19854 0.51319 0.22495 0.51189 0.21745 0.51289 0.22203 0.51624 0.24737 0.51174 0.25240 0.50749 0.26378 0.50780 0.26535 0.50752 0.26419 0.51178 0.25593 0.50754 0.26395 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.066629 -0.271572 -0.383358 -0.215447 -0.031127 -0.093824 -0.471420 -0.514608 0.218480 0.246872 -0.282466 -0.432644 0.512180 0.362280 -0.588249 0.332317 -0.386001 -0.407749 -0.810815 -0.808301 0.278945 0.234217 0.248086 0.247867 0.231043 0.304143 0.261858 0.270669 0.265079 0.236390 0.235858 0.228728 0.226850 0.228298 0.232293 0.228502 0.00000 -7.57701697e-01 1.28997542e+00 -3.69303321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9259 3.2788 -0.9387 3.9167 -92.8697 -123.9897 -128.8405 12.4628 -7.5055 0.4297 22.3636 -8.7564 -13.6072 12.4628 -7.5055 0.4297 -21.7853 133.2262 5.2208 -31.8781 74.9508 -6.0733 15.6887 44.8970 -3.0597 7.0571 -9918.2097 -1142.6770 -601.7487 14.8153 145.8806 102.2492 207.7431 94.5353 206.7157 -2039.1798 -1993.3661 -297.7442 71.7641 5.1844 2.0049 0 -1279.5264767 4.918E-9 3.249E-4 16.6267957,-6.5101601,-10.1166356,9.2657934,-5.5801663,0.3194539 C01 [X(C15H16Cl1N3O1)] -0.7577017 1.2899754 -0.3693033 @ -0.000016354 0.000190149 -0.000354747 -0.000271398 0.001199158 -0.000492708 0.000357282 -0.000010268 -0.000208588 -0.000354512 -0.000295264 0.000645526 0.000336194 0.000636738 0.000539042 -0.000079828 0.000297821 0.000045647 0.000032172 0.000022167 0.000232326 -0.000019569 -0.000288781 0.000004133 0.000202741 -0.001282018 0.000120994 -0.000170138 0.001202245 0.000672849 -0.000231162 -0.000577799 -0.000583886 0.000022215 -0.001280001 -0.001080769 0.000055511 -0.000098916 -0.000110182 0.000002442 0.000097017 -0.000034302 -0.000097966 0.000119587 0.000093324 -0.000117780 -0.000028986 -0.000001674 0.000071681 0.000101199 0.000063928 0.000012533 -0.000017354 0.000069073 0.000065157 -0.000037063 -0.000058750 0.000069262 -0.000031245 -0.000083107 0.000182990 0.000033212 0.000184619 -0.000030638 0.000009660 -0.000067000 -0.000041137 -0.000077015 -0.000048506 0.000034754 0.000023786 0.000008939 -0.000041793 0.000080317 -0.000062847 -0.000188417 -0.000052610 0.000140853 0.000223283 0.000143812 0.000203030 -0.000039671 0.000019895 0.000008457 0.000105629 -0.000086953 0.000094515 -0.000035450 -0.000044951 -0.000004484 0.000076792 0.000049557 -0.000040952 -0.000055829 -0.000020223 -0.000008596 -0.000046142 -0.000013467 0.000027242 -0.000018131 0.000070855 0.000019817 0.000013933 -0.000112581 0.000008019 -0.000008655 0.000058322 0.000058763 273.6329999999998 AuxInfo=1/0/N:20,19,18,7,8,17,15,12,16,14,6,13,10,11,9,1,5,3,4,2/E:(4,5)/CRV:3.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:36ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;;s13s14;s14;s13;s16s17;s14;s16;s6;s7;s7;s8;s8;s3;s12;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000179083 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:20,19,18,7,8,17,15,12,16,14,6,13,10,11,9,1,5,3,4,2/E:(4,5)/CRV:3.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:36ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;;s13s14;s14;s13;s16s17;s14;s16;s6;s7;s7;s8;s8;s3;s12;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1236.inp" -scrdir="/scratch/" chk=000179083-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179083 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001323 0.000330 0.110053 0.027528 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.123937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.1669616315 240 556 240 76 76 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 0 273.6329999999998 AuxInfo=1/0/N:20,19,18,7,8,17,15,12,16,14,6,13,10,11,9,1,5,3,4,2/E:(4,5)/CRV:3.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:36ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;;s13s14;s14;s13;s16s17;s14;s16;s6;s7;s7;s8;s8;s3;s12;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246164 0.000000 4.732929 2.333302 0.000000 2.791917 4.374338 4.645261 0.000000 4.003792 4.728584 4.329902 1.406615 0.000000 5.760041 2.834050 1.445813 6.042046 5.766300 0.000000 7.101479 4.082701 2.599764 7.096975 6.610103 1.538015 0.000000 7.083012 4.320696 2.575908 7.161406 6.710537 1.527540 1.543499 0.000000 3.422330 1.271520 1.392758 3.712969 3.768597 2.478708 3.715652 3.846698 0.000000 2.873259 2.431190 2.422063 2.266214 2.328301 3.785844 4.887577 4.983245 1.487688 0.000000 1.778910 3.066883 3.743465 1.388411 2.299793 5.035759 6.223692 6.276378 2.593780 1.407578 0.000000 3.986950 3.750551 3.008877 2.186321 1.360784 4.434538 5.251794 5.376665 2.636570 1.433820 2.235820 0.000000 3.322844 5.615399 6.070868 1.439221 2.447742 7.458113 8.533950 8.577610 5.088930 3.681848 2.569015 3.547962 0.000000 5.499371 8.018874 8.271803 3.755554 4.275316 9.692560 10.747261 10.670491 7.423071 5.983789 4.953728 5.569995 2.456882 0.000000 4.545674 6.764944 6.879472 2.450312 2.902452 8.307662 9.346768 9.269714 6.083239 4.628181 3.709875 4.172608 1.413231 1.412294 0.000000 5.484742 8.280577 8.897597 4.275513 5.078446 10.276516 11.370237 11.386843 7.881957 6.509158 5.303861 6.318724 2.836847 1.430083 2.453258 0.000000 3.301101 5.970444 6.880673 2.482363 3.651890 8.184819 9.285153 9.435462 5.721245 4.467444 3.179759 4.612770 1.411007 2.851185 2.451078 2.470971 0.000000 4.505568 7.349127 8.262320 3.757517 4.801873 9.577910 10.685891 10.805735 7.117578 5.846941 4.552902 5.894987 2.427255 2.449595 2.804113 1.415743 1.410511 0.000000 6.865404 9.274832 9.274861 4.986030 5.232414 10.707041 11.720714 11.548620 8.570142 7.120740 6.224604 6.530252 3.843261 1.517766 2.537620 2.562263 4.368836 3.849103 0.000000 6.838734 9.740696 10.411357 5.792741 6.560184 11.786348 12.886877 12.894846 9.384135 8.023027 6.798053 7.822571 4.353983 2.563168 3.850622 1.517240 3.854767 2.545439 2.982133 0.000000 5.508325 2.432889 2.098175 6.291996 6.249872 1.092437 2.260132 2.267479 2.591237 4.056415 5.121086 4.984767 7.655235 9.960487 8.616767 10.420749 8.230108 9.617928 11.060970 11.910559 0.000000 7.338822 4.511502 2.808711 6.932818 6.264619 2.264617 1.094262 2.268637 3.933767 4.854098 6.237572 4.936621 8.361782 10.505240 9.105775 11.180757 9.172433 10.556040 11.427116 12.692477 3.144615 0.000000 7.686293 4.508427 3.490188 7.918008 7.515363 2.266130 1.093306 2.280678 4.414820 5.690962 6.965431 6.169008 9.342257 11.623967 10.237335 12.167317 9.989527 11.399026 12.656572 13.678662 2.553590 1.840184 0.000000 7.663165 4.873654 3.463774 8.018239 7.665604 2.259101 2.282654 1.093120 4.604565 5.832548 7.048740 6.349372 9.412583 11.506918 10.121230 12.196737 10.227832 11.591554 12.389384 13.694631 2.571905 3.166687 2.598580 0.000000 7.324840 4.878263 2.785641 7.056399 6.452360 2.262237 2.267870 1.095658 4.151429 5.027304 6.339656 5.167654 8.450276 10.389167 8.988647 11.223609 9.438202 10.771399 11.146764 12.720790 3.162429 2.556604 3.163559 1.833791 0.000000 5.152572 3.235120 1.021147 4.549271 3.974673 2.134217 2.959991 2.747828 2.092960 2.556348 3.910842 2.659232 5.963531 7.997741 6.587592 8.768114 6.942713 8.282399 8.872164 10.277196 2.990963 2.898492 3.993355 3.730937 2.542205 0.000000 5.028375 4.270561 2.963949 3.216266 2.108428 4.279636 4.822061 5.003540 3.066584 2.279971 3.304263 1.089537 4.502989 6.341015 4.960502 7.186817 5.607043 6.848852 7.159445 8.666380 5.027537 4.328519 5.790369 6.044613 4.668378 2.364387 0.000000 4.992725 6.819940 6.566544 2.641825 2.613516 8.003455 8.984620 8.819699 5.972187 4.526117 3.891817 3.834655 2.163502 2.181206 1.094024 3.451077 3.431671 3.897858 2.750160 4.740747 8.427457 8.695533 9.938278 9.688240 8.424809 6.127886 4.464746 0.000000 2.816801 5.395943 6.611581 2.732256 3.969489 7.819397 8.912157 9.166844 5.347262 4.275316 2.995967 4.678233 2.183816 3.943669 3.445674 3.457156 1.092803 2.177994 5.461242 4.722895 7.757752 8.857914 9.523155 9.926249 9.293535 6.826264 5.692300 4.336620 0.000000 4.944996 7.842286 8.983819 4.642617 5.746696 10.240884 11.353798 11.535993 7.762744 6.590705 5.265287 6.765659 3.417980 3.441670 3.899996 2.171350 2.165158 1.095918 4.730039 2.738874 10.193605 11.260250 11.999648 12.292999 11.578217 9.094229 7.736671 4.993674 2.494350 0.000000 7.025067 9.159946 8.892517 4.935363 4.933764 10.319645 11.284179 11.041834 8.336836 6.901493 6.183561 6.172199 4.043712 2.176726 2.632158 3.480084 4.871612 4.626224 1.102526 4.073791 10.758724 10.957497 12.264624 11.888938 10.553596 8.387743 6.684628 2.380157 5.944283 5.598401 0.000000 7.663792 10.022969 10.015181 5.664885 5.814464 11.458192 12.394737 12.315185 9.312188 7.836755 6.966796 7.155091 4.495191 2.181318 3.272566 2.892019 4.883847 4.217296 1.107054 2.959596 11.842404 12.030038 13.321070 13.198015 11.907224 9.599088 7.720387 3.513477 5.950962 4.981937 1.784979 0.000000 7.238171 9.835049 9.923901 5.684986 6.072882 11.333121 12.427359 12.162837 9.190529 7.786423 6.813567 7.320309 4.503397 2.182030 3.283337 2.880179 4.892496 4.215025 1.106869 2.932219 11.631007 12.202510 13.361767 12.947815 11.766726 9.548770 8.000260 3.536052 5.969615 4.980066 1.785712 1.775850 0.000000 7.647911 10.395544 10.922462 6.284013 6.862214 12.325388 13.342478 13.399981 9.958156 8.546282 7.410309 8.181464 4.876249 2.887625 4.217841 2.181839 4.509711 3.283495 2.944797 1.107065 12.524162 13.063762 14.155244 14.249242 13.175300 10.721307 8.934746 4.991990 5.399087 3.508796 4.012453 2.511661 3.046910 0.000000 6.983257 9.961499 10.851585 6.274845 7.167080 12.185010 13.300741 13.372901 9.735032 8.440576 7.152012 8.373958 4.855503 3.480079 4.628584 2.175464 4.050224 2.640711 4.073830 1.102732 12.227742 13.143849 14.032566 14.151314 13.279753 10.810440 9.265733 5.607346 4.723060 2.368544 5.157471 4.022640 3.997303 1.785765 0.000000 7.208999 10.196520 10.817704 6.287486 7.065592 12.187453 13.350241 13.237000 9.825232 8.481843 7.250830 8.307425 4.873749 2.889371 4.217120 2.182320 4.515066 3.287783 2.949605 1.106930 12.303567 13.200153 14.171178 13.994577 13.024908 10.654539 9.157605 4.995292 5.414807 3.519759 4.009388 3.086502 2.489477 1.775256 1.785262 0.000000 C15H16ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:20,19,18,7,8,17,15,12,16,14,6,13,10,11,9,1,5,3,4,2/E:(4,5)/CRV:3.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:36ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;;s13s14;s14;s13;s16s17;s14;s16;s6;s7;s7;s8;s8;s3;s12;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9021746 0.1205102 0.1099499 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= 12246 NPrTT= 61892 LenC2= 9932 LenP2D= 31119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1279.12389889238 -1278.33958221517 0.784316677207 -1279.18689992533 -0.847317710153 -1279.49774936961 -0.310849444283 -1279.50217343515 -0.004424065538 -1279.52409692697 -0.021923491820 -1279.52584243386 -0.001745506889 -1279.52608291918 -0.000240485327 -1279.52624356932 -0.000160650137 -1279.52630294683 -0.000059377508 -1279.52632401086 -0.000021064028 -1279.52646875300 -0.000144742145 -1279.52646699681 0.000001756189 -1279.52646930658 -0.000002309771 -1279.52646927998 0.000000026600 -1279.52646934327 -0.000000063286 -1279.52646935071 -0.000000007439 -1279.52646935108 -0.000000000374 -1279.52646935113 -0.000000000050 -1279.52646935113 0.000000000001 -1279.52646935 20 1.274274077393e+03 -6.096577661680e+03 1.994610153304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207160. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.43D+02 1.34D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.76D+02 2.60D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 9.31D-01 1.30D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 9.19D-04 2.81D-03. 77 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.66D-07 2.64D-05. 12 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.09D-11 2.52D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.15D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.426 9.512 188.700 4.049 -4.445 113.090 479.866 17.354 413.572 7.586 -7.832 188.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485.600S Sun Oct 8 08:39:27 2017 -100.72617 -18.72739 -14.10022 -14.03901 -14.03014 -10.00526 -10.00512 -9.96013 -9.94556 -9.94257 -9.93124 -9.92371 -9.92269 -9.91643 -9.91221 -9.91218 -9.91090 -9.90596 -9.89960 -9.89902 -9.20495 -7.03157 -7.01674 -7.01579 -0.98494 -0.94164 -0.85359 -0.81946 -0.80696 -0.77584 -0.76872 -0.71998 -0.70854 -0.69857 -0.64657 -0.62656 -0.60458 -0.57122 -0.55599 -0.55079 -0.54528 -0.53683 -0.50601 -0.49190 -0.46774 -0.45029 -0.44435 -0.43563 -0.42239 -0.41920 -0.41035 -0.39320 -0.39031 -0.38661 -0.37513 -0.37165 -0.36087 -0.35828 -0.34916 -0.34791 -0.33986 -0.33147 -0.32535 -0.31854 -0.31114 -0.30597 -0.29317 -0.29002 -0.27110 -0.25965 -0.25386 -0.22869 -0.22475 -0.21263 -0.20242 -0.19875 -0.06911 -0.04611 -0.04249 -0.02832 -0.02232 0.05059 0.05455 0.07685 0.07940 0.08440 0.08512 0.09154 0.10094 0.10495 0.11030 0.11386 0.11737 0.12783 0.13385 0.13410 0.13967 0.14108 0.15524 0.16057 0.16439 0.17396 0.18596 0.19341 0.19882 0.20395 0.21314 0.21586 0.22464 0.23234 0.23420 0.23612 0.24264 0.25392 0.26345 0.26747 0.26939 0.27589 0.27744 0.28075 0.28817 0.29213 0.29460 0.29929 0.30771 0.32070 0.32875 0.33122 0.34182 0.34385 0.34674 0.35370 0.35686 0.37052 0.37565 0.38191 0.38200 0.38709 0.39321 0.39685 0.40569 0.40849 0.41384 0.41897 0.42769 0.43217 0.43302 0.44530 0.46018 0.46660 0.47625 0.47987 0.50229 0.50974 0.51532 0.51941 0.53250 0.55082 0.55439 0.57110 0.57681 0.60746 0.61874 0.62574 0.64750 0.65248 0.67171 0.68250 0.70099 0.71452 0.73598 0.74514 0.74895 0.77049 0.80197 0.80931 0.82593 0.85614 0.85856 0.86827 0.89068 0.90869 0.91641 0.92630 0.93909 0.94653 0.95899 0.97123 0.97962 0.99188 1.00844 1.03334 1.04840 1.05732 1.07342 1.07727 1.10367 1.10413 1.11416 1.14351 1.14433 1.15858 1.16798 1.18190 1.19229 1.20173 1.20924 1.21021 1.23577 1.33027 1.35926 1.42414 1.44136 1.46050 1.47066 1.70624 5.87257 5.89240 5.92375 8.88302 22.28415 22.32735 22.43367 22.53152 22.55895 22.57529 22.58443 22.59509 22.60233 22.61901 22.63770 22.67203 22.69640 22.70446 22.78954 31.46787 31.47480 31.49176 41.56865 217.80097 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.066611 -0.271594 -0.383366 -0.215479 -0.031085 -0.093754 -0.471417 -0.514585 0.218472 0.246887 -0.282468 -0.432696 0.512240 0.362456 -0.588426 0.332272 -0.385931 -0.407808 -0.810778 -0.808376 0.278965 0.234176 0.248091 0.247845 0.231015 0.304140 0.261881 0.270735 0.265045 0.236424 0.235837 0.228703 0.226837 0.228320 0.232298 0.228514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N N C C C C C C C C C C C C C C C 0.066611 -0.271594 -0.079226 -0.215479 -0.031085 0.185211 0.010850 -0.035725 0.218472 0.246887 -0.282468 -0.170814 0.512240 0.362456 -0.317691 0.332272 -0.120886 -0.171384 -0.119401 -0.119245 0.00000 7.54264129e-01 -1.30227671e+00 3.31237730e-01 3.24426021e+02 9.51227547e+00 1.88699548e+02 4.04921005e+00 -4.44513769e+00 1.13089713e+02 -24.7850 -4.8826 -3.0777 -0.0017 -0.0016 -0.0008 4.3186 25.1579 32.1402 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 -24.5739 25.0626 31.5133 44.0243 49.7583 74.7679 88.8294 108.3399 137.7067 152.9368 170.1784 181.9271 201.8919 229.8035 242.0691 273.4778 294.8639 320.0080 352.4527 374.0952 406.3138 416.7859 438.2003 450.8473 507.4630 511.9357 528.9304 546.2104 594.8839 630.2415 639.9422 649.0528 719.3350 739.1017 741.9320 751.4700 779.6717 799.6404 824.8984 836.1209 850.5900 865.3563 894.8537 922.8142 937.5496 953.5659 965.9934 991.4722 999.3858 1030.6742 1031.1563 1037.7160 1053.4520 1057.8579 1059.7479 1108.9640 1129.4311 1147.8025 1160.9507 1172.3609 1189.8588 1208.3861 1225.3561 1245.4324 1252.8868 1284.4116 1316.3615 1350.3841 1376.6040 1378.1778 1393.6722 1397.6541 1406.3435 1428.9573 1437.2867 1460.8322 1463.4157 1470.2518 1474.6124 1478.2117 1486.8152 1503.2442 1531.7642 1590.4126 1596.5728 1624.7394 2971.8471 2973.9018 3043.2555 3047.5733 3087.5789 3091.1446 3091.3384 3102.5091 3133.3250 3161.0113 3166.2985 3176.4490 3191.7350 3210.3009 3212.9730 3547.9969 2.6348 4.7681 4.6649 7.5267 4.6535 3.3791 1.1114 4.7542 2.1198 1.7280 5.2117 4.2014 3.5502 4.6433 8.3668 4.4253 2.6298 6.4274 3.9277 3.6663 2.6404 5.5451 3.5991 3.2663 3.2481 1.8246 4.1243 4.1002 4.0639 6.2977 6.9193 6.8459 2.8481 4.5542 4.7465 1.2557 3.7095 1.5646 1.3388 1.4949 2.1931 5.5860 1.4308 2.9023 3.1952 1.3486 2.8350 1.6534 1.7114 1.6640 1.5634 2.2928 1.6497 1.2875 2.8576 1.1913 2.0950 2.3258 1.4035 1.8363 1.8959 2.4666 1.8567 3.2214 2.2365 1.4014 3.4703 2.0580 3.7893 5.2993 1.2451 5.3945 1.2980 2.9016 1.0912 1.0468 1.2887 1.2828 1.0690 1.1387 2.2251 2.7426 7.2531 7.0411 7.2687 6.4604 1.0377 1.0385 1.0968 1.0967 1.0984 1.0534 1.0978 1.0610 1.0899 1.0922 1.0915 1.0955 1.1162 1.0970 1.1140 1.0774 0.0009 0.0018 0.0027 0.0086 0.0068 0.0111 0.0052 0.0329 0.0237 0.0238 0.0889 0.0819 0.0853 0.1445 0.2889 0.1950 0.1347 0.3878 0.2875 0.3023 0.2568 0.5675 0.4072 0.3912 0.4928 0.2817 0.6798 0.7207 0.8473 1.4738 1.6695 1.6992 0.8683 1.4658 1.5394 0.4178 1.3286 0.5895 0.5368 0.6158 0.9349 2.4646 0.6751 1.4562 1.6547 0.7225 1.5587 0.9576 1.0071 1.0415 0.9794 1.4547 1.0786 0.8489 1.8909 0.8632 1.5745 1.8053 1.1145 1.4870 1.5815 2.1221 1.6425 2.9440 2.0684 1.3622 3.5430 2.2111 4.2308 5.9304 1.4249 6.2087 1.5125 3.4908 1.3282 1.3162 1.6260 1.6338 1.3696 1.4660 2.8982 3.6515 10.0267 10.4932 10.9165 10.0479 5.3997 5.4112 5.9851 6.0015 6.1692 5.9306 6.1810 6.0174 6.3043 6.4298 6.4476 6.5124 6.6996 6.6610 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