Gaussian 09 GINC-KIMIK2133 CBGUSER 000092406 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.6329999999998 0 1 AuxInfo=1/0/N:8,9,10,15,16,18,19,12,17,14,13,20,11,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:38ClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s6;s6;s3s7;s11;s12;s3s5;s13;s13;s4s5;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22994.inp" -scrdir="/scratch/" chk=000092406.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 7 32 4 11 14 17 14 17 7 8 9 10 11 21 22 23 24 25 26 27 28 29 30 12 13 31 15 16 33 18 34 19 35 36 20 37 20 38 1.7209 1.4363 0.9713 1.3174 1.4279 1.3373 1.3348 1.3128 1.3655 1.5703 1.5459 1.5408 1.5412 1.5462 1.0945 1.0962 1.0959 1.0954 1.096 1.0956 1.0953 1.0925 1.1005 1.0908 1.357 1.4711 1.0892 1.3866 1.3868 1.0819 1.3948 1.0869 1.395 1.0869 1.0798 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 11 3 14 7 7 7 8 8 9 2 2 2 6 6 11 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 7 11 11 13 12 12 15 3 3 5 13 13 18 13 13 19 4 4 5 15 15 20 16 16 20 1 1 18 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 32 11 14 14 17 17 8 9 10 9 10 10 6 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 12 12 13 31 31 15 16 16 5 33 33 18 34 34 19 35 35 5 36 36 20 37 37 20 38 38 18 19 19 108.5552 123.9593 114.2372 121.8035 99.4308 102.3845 109.4616 111.2008 112.1017 107.6599 107.5881 108.6651 109.9317 109.0965 104.3675 115.4901 106.4492 110.9128 111.3608 110.9769 111.6216 107.497 107.3225 107.8635 111.2905 111.0046 111.5169 107.6561 107.3951 107.7891 113.143 108.3396 113.6256 103.7784 113.964 102.7588 117.7804 124.021 118.1986 129.196 119.2819 111.5152 119.4382 119.3915 121.1703 108.1494 126.6626 125.1789 119.421 121.2759 119.3031 119.4185 121.2662 119.3153 115.798 121.0448 123.1572 120.0006 119.1964 120.803 119.9872 119.2014 120.8114 120.003 119.9946 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 32 32 32 11 14 4 4 14 14 4 4 11 11 3 3 17 17 14 14 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 2 2 6 6 21 21 3 3 7 7 11 11 31 31 12 12 16 16 12 12 15 15 13 13 34 34 13 13 35 35 15 15 37 37 16 16 38 38 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 4 4 11 11 11 11 14 14 14 14 17 17 14 14 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 21 17 17 7 12 7 12 5 33 5 33 5 36 3 33 4 36 2 11 21 2 11 21 2 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 12 3 12 3 12 13 31 13 31 15 16 15 16 18 34 18 34 19 35 19 35 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -69.1952 58.3928 176.9877 -179.9866 -0.0034 30.0852 -150.0086 -149.8968 30.0094 0.0292 -178.9143 -179.9871 1.0694 -0.0238 179.9403 -0.0392 178.9239 0.0411 -179.9221 -52.7945 -176.741 59.6804 -171.622 64.4315 -59.147 66.5066 -57.4399 178.9816 -176.0515 -56.3357 64.0192 -55.0526 64.6632 -174.9819 61.9002 -178.3841 -58.0292 177.666 57.7774 -62.4313 57.7633 -62.1253 177.6661 -58.4854 -178.3739 61.4174 -55.2619 -169.7531 76.7344 65.1334 -49.3579 -162.8704 -178.5718 66.9369 -46.5755 -66.5253 113.5629 57.8574 -122.0544 179.0558 -0.856 -179.9013 1.1458 0.0045 -178.9484 -86.5209 93.4994 92.4974 -87.4823 -179.9808 0.0265 -0.0014 -179.9942 179.9862 -0.0386 0.0069 179.9821 -0.0076 179.9971 179.9853 -0.01 -0.0032 179.9805 -179.9789 0.0049 179.9596 0.0112 -0.0451 -179.9936 -179.9542 -0.0057 0.0624 -179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64734 LenC2= 11435 LenP2D= 36870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.45D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00233 0.00236 0.00394 0.00506 0.00673 0.01167 0.01727 0.01959 0.01974 0.02120 0.02156 0.02157 0.02157 0.02161 0.02185 0.02211 0.02241 0.02341 0.02364 0.02633 0.02856 0.03285 0.03671 0.04313 0.04543 0.05039 0.05220 0.05318 0.05336 0.05464 0.05519 0.05544 0.05613 0.06057 0.06211 0.08297 0.14057 0.15068 0.15231 0.15805 0.15888 0.15956 0.15997 0.15998 0.15999 0.16000 0.16002 0.16004 0.16006 0.16015 0.16027 0.16042 0.16068 0.16223 0.17540 0.18895 0.19683 0.21676 0.22045 0.23093 0.23506 0.24084 0.24531 0.24996 0.26062 0.27064 0.27980 0.28454 0.28564 0.29369 0.30580 0.31516 0.32161 0.33467 0.34070 0.34126 0.34156 0.34170 0.34236 0.34242 0.34524 0.34622 0.34853 0.35091 0.35147 0.35168 0.35176 0.35402 0.35766 0.36077 0.38453 0.39090 0.40515 0.42408 0.43122 0.45866 0.46484 0.46555 0.47630 0.48957 0.50981 0.51854 0.54576 0.54983 0.57129 0.58613 0.69704 RFO step: Lambda=-7.47753077D-08. 1 2 0.00070563 0.00000025 0.00000019 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.44277 2.77921 1.90065 2.66279 2.72981 2.61263 2.56682 2.55880 2.62692 2.98709 2.93617 2.93130 2.92857 2.88476 2.08121 2.08927 2.09168 2.08588 2.08934 2.09186 2.09046 2.08701 2.08998 2.08688 2.58279 2.79755 2.07970 2.69244 2.68916 2.05228 2.66607 2.06906 2.66516 2.07165 2.05251 2.66222 2.06687 2.66174 2.06659 1.86871 2.09353 1.90080 2.28871 1.79089 1.80472 1.84640 1.90543 1.98208 1.91012 1.89664 1.92098 1.96364 1.92867 1.83348 2.02203 1.83391 1.86666 1.92698 1.94104 1.92594 1.88319 1.89893 1.88644 1.91944 1.94428 1.95267 1.88098 1.87911 1.88467 1.93958 1.90767 1.96761 1.88053 1.89399 1.87129 2.01575 2.04565 2.22175 2.23896 2.04371 2.00044 2.13968 2.07758 2.06345 1.92777 2.15956 2.19535 2.11178 2.09382 2.07647 2.11886 2.08734 2.07690 2.00059 2.12654 2.15605 2.07696 2.10350 2.10262 2.07106 2.10919 2.10293 2.08075 2.07876 2.12356 -1.53775 0.75245 2.75989 3.12383 -0.00165 0.75176 -2.39880 -2.41007 0.72255 0.00134 -3.10774 -3.12172 0.05239 0.00149 -3.13876 -0.00040 3.10786 -0.00074 3.13949 -1.08327 2.95765 0.90201 -3.13718 0.90373 -1.15190 0.99534 -1.24693 2.98062 3.08052 -1.11270 0.98066 -1.15190 0.93807 3.03143 0.94629 3.03626 -1.15357 2.99378 0.90945 -1.20202 0.98043 -1.10391 3.06781 -1.10282 3.09603 0.98456 -0.93379 -3.00705 1.19692 1.11583 -0.95743 -3.03664 -3.07591 1.13402 -0.94520 -1.07142 2.08020 1.18788 -1.94368 -3.05791 0.09371 3.09925 -0.02895 -0.05252 3.10246 -0.74933 2.46914 2.37915 -0.68556 -3.09662 -0.00635 -0.03131 3.05896 3.10759 -0.04813 0.03951 -3.11622 0.00270 3.12872 -3.08807 0.03794 -0.01864 3.12785 3.13700 0.00031 -3.13867 0.01933 0.01849 -3.10670 -3.13668 -0.01147 0.00003 3.12523 0.00000 0.00002 0.00001 0.00002 0.00006 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00030 0.00020 0.00033 0.00030 0.00021 0.00031 0.00028 0.00019 -0.00031 -0.00028 -0.00025 -0.00038 -0.00035 -0.00032 -0.00033 -0.00030 -0.00027 0.00032 0.00032 0.00035 0.00034 0.00034 0.00037 0.00034 0.00034 0.00037 0.00003 0.00007 0.00010 0.00003 0.00007 0.00010 0.00006 0.00010 0.00013 -0.00036 -0.00043 -0.00034 -0.00041 -0.00029 -0.00036 -0.00040 -0.00022 -0.00032 -0.00015 0.00072 0.00078 0.00055 0.00061 -0.00002 -0.00006 -0.00007 -0.00012 0.00002 -0.00006 0.00009 0.00000 0.00001 0.00003 0.00005 0.00007 -0.00004 -0.00003 0.00005 0.00005 0.00000 0.00005 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00007 0.00002 0.00001 0.00007 -0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00006 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00007 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00005 0.00002 -0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00009 0.00007 0.00005 -0.00006 -0.00001 0.00006 0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00005 -0.00005 -0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00015 0.00005 0.00017 -0.00039 -0.00046 0.00074 0.00054 0.00083 0.00063 -0.00006 0.00010 -0.00014 0.00002 0.00084 -0.00006 0.00054 0.00038 -0.00089 0.00003 0.00062 0.00066 0.00064 0.00059 0.00063 0.00060 0.00061 0.00066 0.00063 -0.00010 -0.00008 -0.00006 -0.00012 -0.00010 -0.00008 -0.00007 -0.00005 -0.00003 0.00020 0.00021 0.00022 0.00018 0.00019 0.00020 0.00014 0.00015 0.00016 -0.00041 -0.00041 -0.00042 -0.00041 -0.00041 -0.00042 -0.00035 -0.00035 -0.00036 0.00000 0.00022 -0.00012 0.00010 -0.00013 0.00009 -0.00014 -0.00005 -0.00036 -0.00027 0.00063 0.00067 0.00054 0.00058 -0.00001 -0.00004 -0.00005 -0.00008 0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00002 0.00005 0.00004 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 3.44276 2.77927 1.90067 2.66280 2.72988 2.61255 2.56680 2.55881 2.62692 2.98706 2.93620 2.93126 2.92852 2.88480 2.08121 2.08927 2.09167 2.08587 2.08934 2.09184 2.09044 2.08697 2.08998 2.08687 2.58276 2.79750 2.07969 2.69245 2.68909 2.05228 2.66603 2.06904 2.66515 2.07164 2.05251 2.66220 2.06687 2.66170 2.06658 1.86873 2.09355 1.90079 2.28871 1.79095 1.80477 1.84641 1.90539 1.98204 1.91015 1.89664 1.92100 1.96355 1.92874 1.83354 2.02197 1.83390 1.86672 1.92702 1.94102 1.92592 1.88319 1.89888 1.88648 1.91946 1.94429 1.95265 1.88096 1.87912 1.88466 1.93951 1.90766 1.96760 1.88057 1.89402 1.87130 2.01580 2.04560 2.22174 2.23902 2.04366 2.00044 2.13964 2.07759 2.06348 1.92776 2.15958 2.19534 2.11176 2.09383 2.07648 2.11884 2.08736 2.07689 2.00051 2.12659 2.15608 2.07695 2.10350 2.10263 2.07106 2.10919 2.10292 2.08076 2.07873 2.12358 -1.53760 0.75249 2.76007 3.12344 -0.00211 0.75250 -2.39826 -2.40925 0.72318 0.00128 -3.10764 -3.12186 0.05241 0.00234 -3.13882 0.00014 3.10824 -0.00162 3.13953 -1.08265 2.95831 0.90265 -3.13660 0.90437 -1.15130 0.99595 -1.24627 2.98125 3.08042 -1.11278 0.98060 -1.15202 0.93797 3.03135 0.94622 3.03621 -1.15359 2.99398 0.90966 -1.20180 0.98061 -1.10372 3.06801 -1.10268 3.09618 0.98472 -0.93420 -3.00746 1.19650 1.11543 -0.95783 -3.03706 -3.07626 1.13367 -0.94556 -1.07142 2.08042 1.18777 -1.94358 -3.05804 0.09380 3.09911 -0.02901 -0.05289 3.10219 -0.74870 2.46981 2.37969 -0.68498 -3.09663 -0.00639 -0.03137 3.05887 3.10761 -0.04818 0.03957 -3.11622 0.00271 3.12874 -3.08803 0.03800 -0.01866 3.12783 3.13704 0.00036 -3.13867 0.01936 0.01848 -3.10668 -3.13667 -0.01150 0.00004 3.12521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.003012 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242783e-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 R39 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 7 32 4 11 14 17 14 17 7 8 9 10 11 21 22 23 24 25 26 27 28 29 30 12 13 31 15 16 33 18 34 19 35 36 20 37 20 38 1.8218 1.4707 1.0058 1.4091 1.4446 1.3825 1.3583 1.3541 1.3901 1.5807 1.5538 1.5512 1.5497 1.5265 1.1013 1.1056 1.1069 1.1038 1.1056 1.107 1.1062 1.1044 1.106 1.1043 1.3668 1.4804 1.1005 1.4248 1.423 1.086 1.4108 1.0949 1.4103 1.0963 1.0861 1.4088 1.0937 1.4085 1.0936 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 11 3 14 7 7 7 8 8 9 2 2 2 6 6 11 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 7 11 11 13 12 12 15 3 3 5 13 13 18 13 13 19 4 4 5 15 15 20 16 16 20 1 1 18 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 32 11 14 14 17 17 8 9 10 9 10 10 6 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 12 12 13 31 31 15 16 16 5 33 33 18 34 34 19 35 35 5 36 36 20 37 37 20 38 38 18 19 19 107.069 119.9504 108.9078 131.1337 102.6104 103.4029 105.7906 109.1729 113.5646 109.4416 108.6694 110.0639 112.5081 110.5046 105.0509 115.8539 105.0751 106.9516 110.408 111.2131 110.3483 107.8987 108.8005 108.0849 109.9757 111.3993 111.8795 107.7719 107.6653 107.9835 111.1296 109.3013 112.7356 107.7466 108.5175 107.217 115.4939 117.2069 127.2969 128.2831 117.0959 114.617 122.5945 119.0367 118.2272 110.4531 123.7335 125.7843 120.996 119.9672 118.9727 121.4019 119.5957 118.9975 114.6256 121.8416 123.5327 119.001 120.5216 120.4713 118.6629 120.8474 120.4891 119.218 119.1041 121.6713 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 32 32 32 11 14 4 4 14 14 4 4 11 11 3 3 17 17 14 14 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 2 2 6 6 21 21 3 3 7 7 11 11 31 31 12 12 16 16 12 12 15 15 13 13 34 34 13 13 35 35 15 15 37 37 16 16 38 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 4 4 11 11 11 11 14 14 14 14 17 17 14 14 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 21 17 17 7 12 7 12 5 33 5 33 5 36 3 33 4 36 2 11 21 2 11 21 2 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 12 3 12 3 12 13 31 13 31 15 16 15 16 18 34 18 34 19 35 19 35 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -88.1066 43.112 158.1302 178.982 -0.0947 43.0727 -137.4413 -138.0871 41.399 0.0765 -178.0605 -178.8613 3.0016 0.0856 -179.8378 -0.0228 178.0674 -0.0422 179.8796 -62.0668 169.4607 51.6816 -179.7475 51.7801 -65.999 57.0286 -71.4438 170.7771 176.5008 -63.7529 56.1876 -65.9988 53.7476 173.6881 54.2186 173.965 -66.0945 171.5311 52.1077 -68.8707 56.1742 -63.2492 175.7724 -63.1869 177.3897 56.4113 -53.5022 -172.2912 68.5785 63.9326 -54.8564 -173.9867 -176.2367 64.9743 -54.156 -61.388 119.1866 68.0607 -111.3646 -175.2056 5.3691 177.574 -1.6589 -3.0092 177.7579 -42.9336 141.4712 136.3153 -39.2799 -177.4232 -0.3637 -1.7941 175.2654 178.0521 -2.7576 2.2636 -178.5461 0.1547 179.2622 -176.9335 2.174 -1.0682 179.2128 179.7368 0.0178 -179.8325 1.1074 1.0595 -178.0006 -179.7186 -0.6575 0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6329999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97433 1.00993 1.08790 0.92234 1.78419 1.80124 1.80358 0.22821 0.22757 0.22687 0.69425 0.90294 0.93844 0.54353 0.93435 0.95026 1.13227 0.85951 0.94001 0.91366 1.09173 1.32735 1.05027 0.26988 0.51926 0.32598 1.15914 0.83086 0.84438 0.66886 1.00260 1.07287 1.04929 0.09846 0.25039 0.18449 1.15990 0.83007 0.90405 0.81704 0.86633 1.03303 0.99517 -0.04543 0.23187 0.23496 1.15978 0.83028 0.89452 0.73024 1.00550 0.98068 0.94911 0.07448 0.24820 0.16933 1.17439 0.81400 0.72857 0.46716 0.85678 0.85243 0.85664 -0.02730 0.01018 -0.03165 1.17442 0.81386 0.73366 0.67091 0.95298 0.86343 0.74245 0.25283 0.05674 0.02330 1.17424 0.81423 0.72632 0.69248 0.92381 0.86443 0.92780 0.23890 0.15503 0.20806 1.17423 0.81423 0.72423 0.70513 0.91872 0.92416 0.87758 0.21382 0.22534 0.15275 1.17422 0.81417 0.72290 0.71208 0.86958 0.92563 0.92883 0.13589 0.21169 0.26037 1.17436 0.81403 0.76200 0.28772 0.82111 0.91764 0.82986 -0.15157 -0.17746 0.18293 1.17430 0.81395 0.74361 0.60064 0.91591 0.92599 0.79617 0.08064 0.17460 0.29130 1.17428 0.81384 0.75575 0.40430 0.90368 0.80654 0.92964 -0.10945 0.16496 -0.20655 1.17424 0.81418 0.77948 0.41756 0.91468 0.84295 0.88560 0.12774 0.15474 0.14717 1.17435 0.81397 0.75392 0.53603 0.91640 0.78577 0.93368 0.06380 0.22662 0.16414 1.17435 0.81394 0.75270 0.53968 0.91772 0.78517 0.93413 0.07081 0.21008 0.18514 1.17432 0.81416 0.78662 0.45754 0.95429 0.82495 0.84354 0.14372 0.18413 0.17754 1.17435 0.81404 0.75352 0.50453 0.92160 0.78646 0.92489 0.03488 0.18742 0.08896 1.17435 0.81404 0.75310 0.50224 0.91850 0.79436 0.92126 0.02253 0.22528 0.06877 1.17436 0.81398 0.75202 0.62307 0.80166 0.84206 0.96103 -0.04795 0.21931 0.04769 0.52024 0.22975 0.51464 0.27203 0.51582 0.27142 0.51262 0.24889 0.51348 0.26631 0.51557 0.26540 0.51696 0.27283 0.51467 0.25010 0.51488 0.26611 0.52137 0.26221 0.51780 0.23946 0.48718 0.16149 0.51119 0.20542 0.51621 0.22088 0.51779 0.23216 0.51631 0.21270 0.51546 0.22543 0.51597 0.22582 0.3452 0.0800 -1.6427 1.6805 -138.4564 -128.5912 -124.7763 8.0164 -3.5833 5.2404 -7.8485 2.0168 5.8317 8.0164 -3.5833 5.2404 -145.8739 23.5179 -2.6371 -19.3476 -26.3442 37.4313 -12.9331 21.3319 0.8735 -4.5348 -7751.5524 -1846.9579 -769.7879 119.7842 -157.1479 59.8551 6.8465 -14.0988 7.1271 -1670.3755 -1301.5995 -434.5856 81.4370 -18.9154 14.0722 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 0 273.6329999999998 AuxInfo=1/0/N:8,9,10,15,16,18,19,12,17,14,13,20,11,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:38ClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s6;s6;s3s7;s11;s12;s3s5;s13;s13;s4s5;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.954086 0.000000 8.449918 2.995247 0.000000 9.434858 2.752789 1.409088 0.000000 10.453132 4.925865 2.247940 2.313213 0.000000 7.949694 2.537996 3.223307 3.646817 4.979259 0.000000 7.154149 1.470694 2.513042 2.966479 4.660117 1.580699 0.000000 8.069165 2.960607 4.640207 4.838375 6.425822 1.553755 2.499888 0.000000 7.474695 3.874655 3.715994 4.569230 5.330988 1.551176 2.552507 2.534703 0.000000 9.434408 3.065732 3.189077 3.228837 4.316155 1.549734 2.618960 2.521389 2.541108 0.000000 7.091260 2.462951 1.444555 2.470774 3.664275 2.633152 1.526550 3.909707 3.022904 3.297982 0.000000 6.128437 3.574446 2.400023 3.583794 4.330378 3.687629 2.593621 4.866944 3.628388 4.543173 1.366752 0.000000 4.649414 4.213478 3.827987 4.920456 5.809386 4.279690 3.209966 5.126176 4.035600 5.464928 2.562556 1.480398 0.000000 9.173078 4.359399 1.382544 2.271458 1.354057 4.172470 3.766290 5.689968 4.308508 3.889159 2.574044 3.088167 4.549036 0.000000 4.107017 3.989737 4.576278 5.391323 6.718524 4.517572 3.308510 4.973609 4.576715 5.841817 3.206741 2.548334 1.424775 5.557478 0.000000 4.102772 5.587740 4.846058 6.081621 6.584181 5.275101 4.459369 6.130384 4.648503 6.458115 3.727591 2.502331 1.423043 5.265409 2.443961 0.000000 10.535294 4.085526 2.160147 1.358302 1.390109 4.654032 4.217674 5.924547 5.400007 3.909260 3.539893 4.486249 5.924903 2.153715 6.568950 6.939447 0.000000 2.794535 5.215124 5.971416 6.798162 8.096860 5.613855 4.564364 5.830725 5.519166 7.039948 4.587293 3.837606 2.467939 6.902730 1.410822 2.824986 7.979268 0.000000 2.792733 6.526710 6.182685 7.361954 7.985948 6.240117 5.460591 6.845977 5.574653 7.559221 4.968317 3.809533 2.470941 6.669122 2.832648 1.410344 8.289846 2.460155 0.000000 1.821835 6.347602 6.634501 7.646793 8.632747 6.362841 5.479659 6.691549 5.936150 7.791666 5.292333 4.306741 2.827587 7.357469 2.429470 2.424608 8.723794 1.408786 1.408534 0.000000 6.179604 2.053551 3.412570 3.974929 5.629755 2.148740 1.101329 2.576528 2.767330 3.509202 2.126888 2.677925 2.737654 4.621858 2.504794 3.967446 5.248684 3.615170 4.752369 4.585151 0.000000 8.841429 3.954303 5.370578 5.547791 6.935007 2.198750 3.485368 1.105593 2.830218 2.716840 4.787743 5.754088 6.041329 6.272613 5.975973 6.929892 6.492845 6.770274 7.625524 7.532087 3.626923 0.000000 7.166160 3.375314 5.145712 5.511392 7.111008 2.209955 2.770473 1.106872 2.742799 3.498241 4.145323 4.843527 4.774216 6.227055 4.446443 5.687410 6.679309 5.090651 6.206126 5.919821 2.378894 1.788771 0.000000 8.527818 2.552287 4.811942 4.710498 6.567322 2.196645 2.690497 1.103799 3.498772 2.813868 4.186819 5.251168 5.569599 5.980275 5.241505 6.722806 5.843899 6.131362 7.441804 7.159744 2.848040 1.796464 1.789433 0.000000 8.175152 4.706536 4.635283 5.384261 6.007606 2.190972 3.517197 2.741273 1.105634 2.808636 4.092510 4.716878 5.073961 5.097549 5.575631 5.562814 6.103291 6.407919 6.391046 6.754246 3.718433 2.584481 3.007254 3.786071 0.000000 6.433631 4.133814 4.226952 5.186298 6.049224 2.210097 2.742781 2.821606 1.106962 3.516043 3.206229 3.463652 3.453494 4.896932 3.891774 3.936308 6.131827 4.646554 4.679237 4.972148 2.511763 3.256443 2.575278 3.799646 1.787436 0.000000 7.713140 4.242321 3.220868 4.270513 4.588716 2.215579 2.888077 3.514778 1.106223 2.782953 2.782666 3.259847 3.916633 3.507394 4.767026 4.397414 4.906709 5.799462 5.493902 6.088100 3.283231 3.821715 3.795058 4.374092 1.785624 1.790317 0.000000 9.916873 2.708702 3.383846 2.957263 4.420656 2.203475 2.835526 2.806130 3.511413 1.104397 3.625717 4.971236 5.930229 4.229105 6.141398 7.067817 3.677471 7.373219 8.163292 8.274231 3.776670 3.096600 3.845183 2.648494 3.833957 4.377573 3.792949 0.000000 10.046682 4.030300 4.222030 4.272382 5.118433 2.181262 3.560139 2.703402 2.813505 1.105972 4.310742 5.480596 6.307861 4.756837 6.680041 7.195484 4.801193 7.788908 8.233809 8.477111 4.306344 2.428131 3.707661 3.112076 2.628734 3.833432 3.165498 1.785350 0.000000 9.660245 3.545961 2.627015 2.813734 3.367281 2.223528 2.977051 3.508045 2.777742 1.104331 3.116414 4.293104 5.415970 2.998768 6.030781 6.315658 3.205481 7.299518 7.535453 7.944781 3.959483 3.728137 4.382467 3.852671 3.130205 3.802138 2.561730 1.792743 1.779254 0.000000 6.627761 4.428258 2.547016 3.784415 3.985121 4.546914 3.551530 5.845765 4.377069 5.177790 2.109362 1.100532 2.181756 2.767956 3.391633 2.745231 4.400548 4.571359 4.115347 4.839667 3.764102 6.679152 5.891482 6.232863 5.415170 4.303881 3.770192 5.612885 6.112382 4.713368 0.000000 8.695732 1.005781 2.512842 1.884673 4.159041 2.930166 2.010694 3.622159 4.253218 2.985964 2.500920 3.721410 4.646507 3.812160 4.632148 6.000261 3.177528 5.943095 7.068504 7.021533 2.857246 4.496086 4.209595 3.215520 5.071137 4.689288 4.415421 2.466748 4.021694 3.238231 4.378405 0.000000 8.878992 5.082713 2.181396 3.311179 2.175465 4.535076 4.231486 6.082886 4.289913 4.428226 2.942169 3.062679 4.399790 1.086019 5.600149 4.831622 3.213757 6.850468 6.234473 7.097960 4.935134 6.617657 6.508478 6.535219 5.040761 4.775533 3.320985 4.970367 5.185964 3.517857 2.545151 4.681322 0.000000 4.958889 3.179859 4.327044 4.878997 6.511714 4.242872 2.866139 4.584405 4.672933 5.481891 3.028955 2.785230 2.187973 5.486567 1.094898 3.440466 6.141977 2.164650 3.926291 3.417483 2.123331 5.657743 4.162644 4.634152 5.679578 4.158527 4.960045 5.596111 6.373602 5.767187 3.701609 3.862852 5.739526 0.000000 4.958321 6.098617 4.811275 6.149152 6.255881 5.552187 4.890513 6.589428 4.753164 6.566482 3.936401 2.705129 2.183528 4.937509 3.440626 1.096270 6.822842 3.921202 2.165620 3.415809 4.600127 7.303713 6.266798 7.252623 5.608959 4.186603 4.265969 7.260124 7.266836 6.256146 2.584401 6.378184 4.308766 4.352727 0.000000 11.502325 4.667927 3.208228 2.140410 2.186375 5.427001 5.045530 6.565284 6.302696 4.511171 4.531209 5.514643 6.929831 3.201256 7.481156 7.987144 1.086142 8.889640 9.323180 9.701832 6.089465 7.079504 7.393007 6.349577 6.935831 7.080260 5.874586 4.072254 5.312767 3.895830 5.435637 3.685370 4.229818 6.960913 7.893915 0.000000 2.925347 5.483749 6.689693 7.360831 8.861972 6.121078 5.063592 6.097702 6.198018 7.560364 5.309368 4.725219 3.459873 7.728700 2.180375 3.918462 8.606133 1.093743 3.448258 2.178004 4.057434 7.044371 5.289500 6.262267 7.040223 5.333980 6.607992 7.786176 8.290268 7.937197 5.509547 6.283206 7.773198 2.496965 5.014583 9.450984 0.000000 2.922600 7.565748 7.019487 8.263033 8.682170 7.104437 6.438631 7.731846 6.275064 8.392472 5.882033 4.684821 3.463420 7.356597 3.926201 2.183277 9.109950 3.448436 1.093593 2.177842 5.763375 8.437973 7.078532 8.397379 7.001323 5.373148 6.120435 9.066732 9.009196 8.311425 4.835081 8.082253 6.794523 5.019639 2.502608 10.162502 4.347316 0.000000 0.5734919 0.1507629 0.1346468 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= 231 231 231 232 233 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64734 LenC2= 11354 LenP2D= 36448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1280.26287614039 -1280.31206938702 -0.049193246623 -1280.59909574869 -0.287026361677 -1280.58785320524 0.011242543449 -1280.66723734334 -0.079384138095 -1280.67228260868 -0.005045265339 -1280.67255016707 -0.000267558388 -1280.67258100582 -0.000030838755 -1280.67258626999 -0.000005264164 -1280.67255657454 0.000029695448 -1280.67255657530 -0.000000000765 -1280.67255675027 -0.000000174970 -1280.67255703261 -0.000000282341 -1280.67255704484 -0.000000012224 -1280.67255704551 -0.000000000677 -1280.67255704558 -0.000000000064 -1280.67255704557 0.000000000008 -1280.67255705 17 1.276927074870e+03 -6.341299766436e+03 2.114539067073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35798250e-01 3.14725661e-02 -6.46287358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 1 1 0.044385166 -0.011332405 0.001380619 0.013912530 -0.005753168 0.022238625 0.111988270 -0.007804388 -0.016682467 -0.026317024 -0.007823076 0.035970767 -0.041472077 0.018423174 -0.008463626 -0.006372542 -0.004656967 -0.007192479 -0.015429416 -0.001825459 -0.011948258 0.002850217 0.002530080 0.005125521 0.002771848 0.005395278 0.001477552 -0.004640087 -0.024369386 -0.011259879 0.028502268 -0.033910390 0.008144370 -0.019109240 0.019096153 -0.003959912 -0.029472348 -0.004671727 -0.000157479 0.012314048 0.024487624 -0.029777536 0.008008885 0.002636230 0.013786235 0.008536226 -0.004352034 -0.012639507 -0.056934492 0.002651236 0.017710284 0.006200270 0.002662172 0.013111734 0.005434042 -0.004039802 -0.013562254 -0.028454888 0.007113501 -0.000959287 0.005645171 0.005844997 -0.001746985 -0.002823617 -0.002074579 -0.005956538 0.006946871 -0.001412637 0.001791589 -0.000808865 0.000885985 0.005632521 -0.003354243 -0.004529078 -0.001679439 0.007479067 -0.001245963 -0.000169023 -0.000884382 0.006915837 -0.004130716 -0.001877582 0.006814272 0.002927266 0.001124650 -0.008289645 -0.003426690 -0.002009136 0.009342522 0.001560821 -0.005662734 0.009922995 -0.000594436 -0.020622675 0.007079675 0.002774687 0.003472619 -0.002133634 -0.000376286 -0.003834182 0.000869654 0.003190979 -0.003793057 -0.000373184 -0.003682128 -0.004696283 0.000521474 0.001225697 0.004495301 -0.000434496 0.003686446 0.004501421 -0.002160840 -0.003370785 0.111988270 0.017081017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.71997040610 -1280.71998592148 -0.000015515376 -1280.71998581692 0.000000104565 -1280.71998600524 -0.000000188328 -1280.71998601291 -0.000000007665 -1280.71998601484 -0.000000001931 -1280.71998601500 -0.000000000163 -1280.71998601500 0.000000000006 -1280.71998601503 -0.000000000030 -1280.71998602 9 1.275442741434e+03 -6.271128036999e+03 2.080380492883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712741 -18.745786 -14.114185 -14.059821 -14.023526 -9.990260 -9.981428 -9.978359 -9.971027 -9.961589 -9.946068 -9.941088 -9.935677 -9.934685 -9.934469 -9.932697 -9.919674 -9.887625 -9.881281 -9.877098 -9.191746 -7.017502 -7.003838 -7.003379 -1.020463 -0.919924 -0.858961 -0.824312 -0.806337 -0.780250 -0.745900 -0.729522 -0.705399 -0.685377 -0.630291 -0.620010 -0.615968 -0.605537 -0.589752 -0.578812 -0.557919 -0.539697 -0.501032 -0.488979 -0.474679 -0.453074 -0.450806 -0.434409 -0.430486 -0.418329 -0.412510 -0.409179 -0.403003 -0.399691 -0.390880 -0.381843 -0.365659 -0.361813 -0.344986 -0.340727 -0.335023 -0.328515 -0.322202 -0.321719 -0.316772 -0.304981 -0.300573 -0.289224 -0.285738 -0.278041 -0.272824 -0.260906 -0.256259 -0.253330 -0.243544 -0.218875 -0.213225 -0.096304 -0.065001 -0.062572 -0.029537 -0.023707 -0.020187 0.053737 0.069987 0.075026 0.080594 0.087767 0.089800 0.104352 0.113006 0.114775 0.120356 0.124941 0.126184 0.128759 0.133651 0.137625 0.142089 0.145196 0.154300 0.159845 0.164253 0.165453 0.174551 0.182978 0.188868 0.197780 0.197977 0.202297 0.206913 0.215089 0.218019 0.221153 0.236938 0.246886 0.251064 0.264758 0.272646 0.277233 0.278984 0.285168 0.287360 0.290172 0.294217 0.305470 0.320001 0.321752 0.327115 0.338638 0.340633 0.343617 0.352055 0.359540 0.363393 0.369929 0.378956 0.380701 0.382703 0.388253 0.393129 0.401488 0.402224 0.410891 0.419258 0.425955 0.433392 0.443225 0.451935 0.462064 0.470574 0.475195 0.482086 0.493245 0.506399 0.508768 0.527636 0.535428 0.548646 0.556143 0.570712 0.590194 0.594516 0.605807 0.617590 0.625571 0.634602 0.641286 0.648864 0.662552 0.680780 0.686619 0.716252 0.729663 0.738175 0.746745 0.764838 0.790521 0.797460 0.817649 0.837099 0.855593 0.878477 0.885657 0.900547 0.917019 0.939774 0.953822 0.967486 0.974268 0.995070 1.002298 1.021694 1.022930 1.028569 1.068441 1.071996 1.075522 1.107944 1.113242 1.118666 1.134387 1.148600 1.157067 1.165496 1.172087 1.188899 1.215236 1.244075 1.266500 1.296850 1.319062 1.337588 1.363827 1.380698 1.406815 1.425187 1.454520 1.525530 1.741103 5.865609 5.896659 5.900782 8.797036 22.297011 22.428762 22.435905 22.449491 22.518375 22.544196 22.550936 22.616420 22.646923 22.653364 22.662303 22.675628 22.691238 22.728779 22.754899 31.434218 31.451052 31.475375 41.552638 217.698751 137.016888 29.117739 22.044091 22.047336 22.047219 15.954431 15.956520 15.955533 15.953985 15.958056 15.954932 15.953424 15.954541 15.954657 15.954594 15.954435 15.960465 15.956298 15.956192 15.956177 21.398100 20.479081 20.497490 20.497661 1.863104 2.428924 2.086106 1.820996 2.045269 2.204237 1.606454 1.772927 1.615022 1.953120 1.689356 1.419883 1.378361 1.607421 1.709968 1.462462 1.698963 1.457172 1.332702 1.292969 1.471968 1.368041 1.606131 1.476781 1.351101 1.187685 1.416984 1.373750 1.261426 1.152203 1.539437 1.098785 1.107420 1.186552 1.385385 1.459059 1.348292 1.289148 1.467718 1.512429 1.164831 1.509406 1.742709 1.370333 1.326185 2.374356 1.617143 1.853752 1.653150 1.233425 2.059297 1.625266 2.205963 1.645163 1.398612 1.841466 1.801452 2.532313 1.939048 1.861464 1.769289 1.420189 1.541412 1.359798 1.502213 1.489703 1.178681 1.248688 1.251779 1.566686 1.478378 1.279356 1.452042 1.486782 1.377289 1.449889 1.604190 1.126325 1.249141 1.241187 1.395227 1.228476 1.075450 1.415548 1.327814 1.361125 1.366207 1.298936 1.214335 1.399618 1.437333 1.878392 1.434909 1.501526 1.465230 1.288840 1.410217 1.394218 1.653450 1.244703 1.507746 1.785869 1.404925 1.597643 1.912148 2.324580 1.999077 1.848288 1.527970 1.968312 1.722321 2.077777 1.649728 1.905483 1.804408 1.479251 1.918011 2.103830 1.976301 2.051717 2.354162 2.404423 1.932859 2.160490 2.264175 3.135274 1.993678 2.482954 2.124674 2.044787 2.391479 2.542929 2.304812 2.177287 2.316459 2.205971 1.962768 2.562032 2.214521 2.430337 2.513348 2.912498 2.309167 2.053968 2.062818 2.188410 3.157782 2.401642 2.375777 2.445576 2.581470 2.229848 2.587343 2.697484 2.388414 2.385102 2.820930 2.608883 2.764335 2.756867 2.608648 2.740870 3.014834 3.077843 2.956284 3.023072 3.051251 2.814135 3.045366 2.832289 2.835383 2.763010 2.867675 3.244710 2.859607 2.779393 2.693680 3.024362 2.860981 2.673495 2.752122 2.674458 2.930800 2.737524 3.029201 2.916512 2.730947 2.995482 2.788014 3.216403 3.240027 3.309903 3.581693 3.049866 4.024622 5.001394 16.518847 16.515096 16.580418 34.860243 57.407168 57.397270 57.406385 57.401673 57.412233 57.405153 57.405009 57.397186 57.397666 57.398544 57.398456 57.395347 57.380842 57.401292 57.380883 80.086500 80.060426 80.067317 105.846118 561.919437 1.275442741434D+03 PT5801.300S 2017-06-20T01:17:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H 0.002211 -0.429920 -0.161355 -0.026996 -0.042131 0.298797 -0.284581 -0.725298 -0.730181 -0.755360 0.539369 -0.517104 0.363014 -0.258345 -0.368678 -0.383730 -0.360795 -0.190657 -0.194429 -0.187224 0.250008 0.213325 0.212765 0.238487 0.220206 0.219028 0.210211 0.235233 0.219001 0.216422 0.242737 0.351328 0.283394 0.262901 0.250046 0.270988 0.259102 0.258213 0.00000 -9.99026 -9.98143 -9.97836 -9.97103 -9.96159 -9.94607 -9.94109 -9.93568 -9.93468 -9.93447 -9.93270 -9.91967 -9.88762 -9.88128 -9.87710 -9.19175 -7.01750 -7.00384 -7.00338 -1.02046 -0.91992 -0.85896 -0.82431 -0.80634 -0.78025 -0.74590 -0.72952 -0.70540 -0.68538 -0.63029 -0.62001 -0.61597 -0.60554 -0.58975 -0.57881 -0.55792 -0.53970 -0.50103 -0.48898 -0.47468 -0.45307 -0.45081 -0.43441 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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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97463 1.01034 1.08876 0.92797 1.78251 1.80178 1.80321 0.22885 0.22782 0.22729 0.66601 0.90618 0.92901 0.57468 0.96228 0.96862 1.13234 0.85946 0.94211 0.92164 1.13514 1.26382 1.04064 0.32493 0.47785 0.35121 1.15932 0.83082 0.84172 0.73381 0.99453 1.08088 0.96979 0.14988 0.33334 0.11588 1.16002 0.83009 0.90324 0.83241 0.86527 0.98006 0.99489 0.02049 0.29089 0.20741 1.15990 0.83023 0.89979 0.76508 0.98702 0.93361 0.96914 0.13965 0.29940 0.11008 1.17443 0.81399 0.72804 0.48248 0.85594 0.84350 0.84932 -0.02276 0.02450 -0.04796 1.17444 0.81381 0.73158 0.68068 0.93181 0.86535 0.75228 0.22084 0.01989 0.06341 1.17426 0.81424 0.72465 0.70756 0.91289 0.86630 0.92321 0.22384 0.16972 0.21777 1.17426 0.81424 0.72291 0.71721 0.90970 0.91910 0.87391 0.21499 0.22381 0.15934 1.17425 0.81425 0.72230 0.71222 0.86228 0.91922 0.92581 0.13622 0.22018 0.24651 1.17440 0.81396 0.76208 0.33386 0.81077 0.89414 0.84796 -0.12805 -0.15806 0.15091 1.17435 0.81393 0.74477 0.64588 0.91114 0.89893 0.81040 0.04175 0.16040 0.28170 1.17436 0.81394 0.75451 0.44112 0.89867 0.80365 0.89896 -0.12569 0.14348 -0.21122 1.17438 0.81426 0.78278 0.42653 0.87066 0.81270 0.90018 0.11659 0.17667 0.12503 1.17440 0.81397 0.75319 0.57171 0.91950 0.77446 0.91350 0.07786 0.21909 0.15645 1.17439 0.81402 0.75248 0.56045 0.91045 0.79151 0.90661 0.06255 0.23565 0.17479 1.17442 0.81423 0.79079 0.44950 0.92157 0.80724 0.85292 0.13004 0.19573 0.14712 1.17438 0.81406 0.75270 0.53127 0.91149 0.79496 0.91054 0.00979 0.22415 0.10363 1.17438 0.81407 0.75234 0.53260 0.92329 0.79221 0.90225 0.06286 0.18483 0.08071 1.17451 0.81397 0.75091 0.65399 0.75555 0.83648 0.93735 -0.03485 0.20704 0.01812 0.51939 0.24621 0.51134 0.27530 0.51157 0.28480 0.50752 0.23927 0.51007 0.27108 0.51032 0.27210 0.51287 0.27602 0.50926 0.25998 0.51052 0.27735 0.51460 0.26845 0.51210 0.24936 0.46221 0.17428 0.50947 0.20698 0.51320 0.20298 0.51490 0.24446 0.51047 0.21662 0.51080 0.22769 0.51131 0.22990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl 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 H H -0.047777 -0.449133 -0.209977 -0.084752 -0.093902 0.298536 -0.254094 -0.734452 -0.729472 -0.733245 0.498014 -0.483255 0.408233 -0.199775 -0.374131 -0.382908 -0.283556 -0.226968 -0.219541 -0.113079 0.234406 0.213362 0.203621 0.253213 0.218847 0.217572 0.211106 0.230753 0.212128 0.216950 0.238540 0.363503 0.283553 0.283821 0.240634 0.272914 0.261515 0.258795 0.00000 1.03627637e-01 1.33405081e-01 -8.57423132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2634 0.3391 -2.1794 2.2212 -140.4668 -128.5638 -125.9482 5.3290 -4.4578 0.1243 -8.8072 3.0958 5.7114 5.3290 -4.4578 0.1243 -174.8968 12.9368 -0.9804 -26.1561 -11.9273 40.4854 -11.7763 23.0357 0.1306 -30.9943 -8347.7209 -1909.5073 -827.4010 31.8898 -195.0628 17.0321 132.7472 56.1090 89.2506 -1719.4832 -1389.4582 -450.7844 82.6786 -18.8004 -2.3779 0 -1280.719986 3.463E-9 1.936E-5 -6.5479291,2.30165,4.2462791,3.9619781,-3.314235,0.0924209 C01 [X(C15H18Cl1N3O1)] 0.1036276 0.1334051 -0.8574231 @ -0.000001097 0.000004146 -0.000005987 0.000003054 -0.000019268 0.000026002 -0.000003975 0.000029794 -0.000025133 -0.000036908 0.000001933 -0.000066568 -0.000038643 -0.000072302 0.000000710 -0.000022308 0.000004724 -0.000006351 0.000039140 0.000004034 -0.000027230 0.000009105 -0.000010663 0.000005498 -0.000001271 0.000004894 0.000008262 0.000001255 -0.000010322 0.000006568 0.000025308 0.000010432 0.000004483 0.000003057 -0.000029953 0.000011409 0.000015127 0.000022626 -0.000042337 0.000052986 -0.000013911 0.000032425 0.000016024 -0.000007839 0.000015701 -0.000022654 -0.000001963 0.000026080 -0.000017626 0.000077376 0.000070663 -0.000014303 0.000008595 -0.000011438 0.000001141 -0.000004148 0.000014519 -0.000019389 0.000006835 -0.000011045 0.000007433 -0.000005791 -0.000009635 0.000001041 -0.000004350 0.000005238 -0.000006325 0.000004740 -0.000006324 -0.000004346 -0.000002600 -0.000005458 0.000003113 0.000003105 -0.000000357 -0.000006812 -0.000001716 -0.000003556 0.000000593 -0.000003924 0.000005827 0.000017297 -0.000002306 -0.000011099 0.000007098 0.000002842 -0.000001038 0.000007984 0.000002144 0.000006244 -0.000001935 -0.000004978 0.000001926 -0.000011067 -0.000001888 -0.000003957 -0.000002484 0.000006812 0.000004491 0.000007752 0.000003273 -0.000008058 0.000002468 -0.000001879 0.000001700 -0.000005167 -0.000002136 0.000002856 0.000000034 0.000000988 -0.000006840 -0.000004701 0.000002643 0.000001807 273.6329999999998 AuxInfo=1/0/N:8,9,10,15,16,18,19,12,17,14,13,20,11,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:38ClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s6;s6;s3s7;s11;s12;s3s5;s13;s13;s4s5;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000092406 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:8,9,10,15,16,18,19,12,17,14,13,20,11,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:38ClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s6;s6;s3s7;s11;s12;s3s5;s13;s13;s4s5;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24712.inp" -scrdir="/scratch/" chk=000092406-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 000092406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000062 0.101110 0.027826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.5848372491 244 564 244 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:8,9,10,15,16,18,19,12,17,14,13,20,11,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:38ClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s6;s6;s3s7;s11;s12;s3s5;s13;s13;s4s5;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.954086 0.000000 8.449919 2.995247 0.000000 9.434859 2.752789 1.409088 0.000000 10.453131 4.925865 2.247939 2.313213 0.000000 7.949694 2.537996 3.223307 3.646816 4.979258 0.000000 7.154149 1.470694 2.513043 2.966480 4.660117 1.580699 0.000000 8.069165 2.960607 4.640207 4.838375 6.425822 1.553755 2.499888 0.000000 7.474694 3.874655 3.715995 4.569230 5.330987 1.551176 2.552507 2.534703 0.000000 9.434407 3.065732 3.189077 3.228837 4.316154 1.549733 2.618959 2.521388 2.541109 0.000000 7.091259 2.462951 1.444556 2.470774 3.664275 2.633152 1.526550 3.909707 3.022904 3.297981 0.000000 6.128437 3.574447 2.400024 3.583794 4.330377 3.687629 2.593621 4.866944 3.628387 4.543173 1.366752 0.000000 4.649414 4.213478 3.827987 4.920456 5.809386 4.279691 3.209967 5.126177 4.035600 5.464928 2.562556 1.480398 0.000000 9.173079 4.359400 1.382544 2.271459 1.354056 4.172470 3.766291 5.689969 4.308508 3.889159 2.574045 3.088168 4.549037 0.000000 4.107016 3.989737 4.576278 5.391323 6.718524 4.517572 3.308510 4.973609 4.576714 5.841817 3.206740 2.548334 1.424775 5.557478 0.000000 4.102772 5.587740 4.846058 6.081621 6.584181 5.275101 4.459369 6.130384 4.648503 6.458115 3.727591 2.502331 1.423043 5.265410 2.443960 0.000000 10.535295 4.085526 2.160146 1.358302 1.390109 4.654032 4.217675 5.924547 5.400007 3.909260 3.539894 4.486249 5.924903 2.153716 6.568951 6.939448 0.000000 2.794535 5.215124 5.971416 6.798162 8.096859 5.613855 4.564363 5.830725 5.519165 7.039947 4.587292 3.837605 2.467938 6.902730 1.410821 2.824985 7.979268 0.000000 2.792733 6.526710 6.182685 7.361955 7.985947 6.240117 5.460591 6.845977 5.574653 7.559221 4.968316 3.809533 2.470941 6.669122 2.832648 1.410344 8.289846 2.460155 0.000000 1.821834 6.347603 6.634502 7.646793 8.632746 6.362841 5.479659 6.691549 5.936150 7.791665 5.292333 4.306741 2.827587 7.357469 2.429470 2.424608 8.723794 1.408786 1.408533 0.000000 6.179604 2.053551 3.412570 3.974929 5.629754 2.148740 1.101329 2.576529 2.767330 3.509201 2.126887 2.677924 2.737654 4.621858 2.504794 3.967445 5.248684 3.615169 4.752368 4.585151 0.000000 8.841429 3.954303 5.370579 5.547791 6.935007 2.198751 3.485368 1.105593 2.830219 2.716840 4.787743 5.754088 6.041330 6.272614 5.975973 6.929892 6.492846 6.770274 7.625524 7.532087 3.626923 0.000000 7.166160 3.375314 5.145712 5.511391 7.111007 2.209955 2.770472 1.106871 2.742799 3.498240 4.145322 4.843527 4.774216 6.227055 4.446443 5.687409 6.679308 5.090651 6.206126 5.919822 2.378894 1.788771 0.000000 8.527817 2.552287 4.811942 4.710498 6.567321 2.196645 2.690496 1.103799 3.498772 2.813867 4.186819 5.251168 5.569599 5.980275 5.241505 6.722806 5.843899 6.131362 7.441804 7.159744 2.848041 1.796464 1.789433 0.000000 8.175151 4.706535 4.635283 5.384260 6.007605 2.190972 3.517197 2.741272 1.105633 2.808636 4.092510 4.716877 5.073961 5.097549 5.575630 5.562814 6.103291 6.407918 6.391046 6.754246 3.718432 2.584481 3.007253 3.786070 0.000000 6.433630 4.133814 4.226953 5.186298 6.049223 2.210097 2.742781 2.821606 1.106962 3.516043 3.206229 3.463652 3.453495 4.896932 3.891774 3.936308 6.131827 4.646554 4.679237 4.972148 2.511763 3.256443 2.575277 3.799646 1.787435 0.000000 7.713140 4.242321 3.220869 4.270513 4.588715 2.215579 2.888078 3.514778 1.106223 2.782953 2.782666 3.259847 3.916633 3.507395 4.767025 4.397414 4.906709 5.799461 5.493902 6.088101 3.283231 3.821716 3.795058 4.374092 1.785624 1.790317 0.000000 9.916872 2.708702 3.383845 2.957262 4.420655 2.203475 2.835526 2.806131 3.511414 1.104398 3.625717 4.971237 5.930229 4.229105 6.141398 7.067817 3.677471 7.373218 8.163292 8.274231 3.776670 3.096600 3.845183 2.648494 3.833958 4.377573 3.792949 0.000000 10.046681 4.030299 4.222030 4.272380 5.118433 2.181262 3.560138 2.703402 2.813505 1.105972 4.310741 5.480596 6.307861 4.756837 6.680040 7.195484 4.801192 7.788907 8.233808 8.477111 4.306344 2.428131 3.707660 3.112075 2.628734 3.833432 3.165497 1.785350 0.000000 9.660245 3.545962 2.627015 2.813733 3.367280 2.223528 2.977051 3.508046 2.777743 1.104331 3.116414 4.293105 5.415970 2.998768 6.030781 6.315658 3.205481 7.299518 7.535453 7.944782 3.959483 3.728138 4.382467 3.852671 3.130205 3.802139 2.561730 1.792743 1.779253 0.000000 6.627760 4.428258 2.547017 3.784415 3.985121 4.546914 3.551530 5.845765 4.377068 5.177789 2.109362 1.100531 2.181755 2.767956 3.391632 2.745231 4.400549 4.571358 4.115347 4.839666 3.764101 6.679152 5.891482 6.232863 5.415169 4.303881 3.770192 5.612885 6.112382 4.713369 0.000000 8.695733 1.005781 2.512841 1.884673 4.159041 2.930166 2.010694 3.622159 4.253218 2.985964 2.500921 3.721411 4.646508 3.812160 4.632148 6.000261 3.177528 5.943095 7.068505 7.021533 2.857246 4.496086 4.209594 3.215520 5.071137 4.689288 4.415421 2.466748 4.021693 3.238231 4.378405 0.000000 8.878992 5.082713 2.181396 3.311179 2.175464 4.535076 4.231487 6.082886 4.289913 4.428226 2.942170 3.062679 4.399790 1.086019 5.600149 4.831623 3.213757 6.850468 6.234473 7.097960 4.935134 6.617658 6.508478 6.535219 5.040762 4.775534 3.320986 4.970367 5.185964 3.517857 2.545152 4.681323 0.000000 4.958889 3.179859 4.327044 4.878997 6.511714 4.242872 2.866139 4.584405 4.672933 5.481891 3.028954 2.785230 2.187973 5.486567 1.094898 3.440466 6.141977 2.164650 3.926291 3.417483 2.123331 5.657743 4.162644 4.634152 5.679578 4.158527 4.960045 5.596111 6.373602 5.767187 3.701608 3.862853 5.739526 0.000000 4.958320 6.098617 4.811276 6.149153 6.255880 5.552187 4.890513 6.589428 4.753164 6.566482 3.936401 2.705129 2.183528 4.937509 3.440625 1.096271 6.822842 3.921201 2.165619 3.415809 4.600126 7.303713 6.266798 7.252623 5.608959 4.186604 4.265969 7.260125 7.266835 6.256146 2.584401 6.378184 4.308767 4.352726 0.000000 11.502325 4.667927 3.208228 2.140410 2.186375 5.427001 5.045530 6.565284 6.302697 4.511171 4.531210 5.514644 6.929831 3.201256 7.481156 7.987144 1.086142 8.889639 9.323180 9.701832 6.089464 7.079505 7.393006 6.349578 6.935831 7.080260 5.874587 4.072254 5.312767 3.895830 5.435637 3.685370 4.229817 6.960913 7.893916 0.000000 2.925347 5.483748 6.689693 7.360831 8.861971 6.121078 5.063591 6.097701 6.198017 7.560363 5.309367 4.725218 3.459872 7.728700 2.180375 3.918462 8.606133 1.093744 3.448258 2.178004 4.057434 7.044371 5.289500 6.262267 7.040223 5.333980 6.607992 7.786175 8.290267 7.937197 5.509546 6.283206 7.773198 2.496965 5.014583 9.450983 0.000000 2.922600 7.565747 7.019487 8.263033 8.682169 7.104436 6.438630 7.731846 6.275063 8.392471 5.882032 4.684820 3.463419 7.356597 3.926201 2.183277 9.109950 3.448435 1.093593 2.177841 5.763374 8.437973 7.078532 8.397378 7.001322 5.373148 6.120435 9.066732 9.009195 8.311425 4.835080 8.082253 6.794523 5.019638 2.502607 10.162502 4.347316 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:8,9,10,15,16,18,19,12,17,14,13,20,11,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:38ClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s6;s6;s3s7;s11;s12;s3s5;s13;s13;s4s5;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s2;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5734920 0.1507629 0.1346468 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64734 LenC2= 11354 LenP2D= 36448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1280.34422087048 -1279.98126102841 0.362959842075 -1280.49635659547 -0.515095567060 -1280.69320487540 -0.196848279928 -1280.70717801420 -0.013973138806 -1280.71886104695 -0.011683032750 -1280.71982209960 -0.000961052649 -1280.71990086619 -0.000078766583 -1280.71991569663 -0.000014830440 -1280.71991476732 0.000000929306 -1280.71991421871 0.000000548613 -1280.71991524068 -0.000001021977 -1280.71991531253 -0.000000071848 -1280.71991537262 -0.000000060086 -1280.71991537760 -0.000000004986 -1280.71991537797 -0.000000000363 -1280.71991537807 -0.000000000108 -1280.71991537807 0.000000000003 -1280.71991538 18 1.275443079064e+03 -6.271128370002e+03 2.080380538311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085196. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.62D+02 1.96D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.12D+02 1.72D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.82D-01 1.42D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.09D-03 3.54D-03. 71 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.65D-07 2.86D-05. 10 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.57D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.43D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.376 16.351 158.165 11.392 -24.664 146.591 538.643 34.486 272.956 33.696 -86.318 294.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3625.600S 2017-06-20T01:32:39.000+02:00 -100.71274 -18.74579 -14.11419 -14.05980 -14.02352 -9.99026 -9.98143 -9.97836 -9.97101 -9.96159 -9.94608 -9.94109 -9.93569 -9.93470 -9.93447 -9.93270 -9.91966 -9.88761 -9.88128 -9.87709 -9.19175 -7.01750 -7.00384 -7.00338 -1.02045 -0.91993 -0.85896 -0.82432 -0.80633 -0.78025 -0.74590 -0.72952 -0.70540 -0.68538 -0.63029 -0.62000 -0.61597 -0.60554 -0.58975 -0.57882 -0.55792 -0.53970 -0.50103 -0.48898 -0.47468 -0.45307 -0.45080 -0.43441 -0.43049 -0.41833 -0.41251 -0.40918 -0.40300 -0.39968 -0.39088 -0.38184 -0.36566 -0.36181 -0.34498 -0.34073 -0.33503 -0.32852 -0.32220 -0.32172 -0.31677 -0.30498 -0.30057 -0.28923 -0.28574 -0.27804 -0.27282 -0.26091 -0.25626 -0.25333 -0.24354 -0.21888 -0.21323 -0.09630 -0.06501 -0.06257 -0.02954 -0.02371 -0.02018 0.05374 0.06999 0.07504 0.08061 0.08775 0.08980 0.10435 0.11302 0.11478 0.12037 0.12495 0.12619 0.12876 0.13366 0.13762 0.14209 0.14520 0.15429 0.15985 0.16427 0.16546 0.17455 0.18299 0.18887 0.19778 0.19799 0.20227 0.20691 0.21509 0.21801 0.22115 0.23694 0.24688 0.25103 0.26475 0.27264 0.27722 0.27898 0.28516 0.28735 0.29018 0.29421 0.30548 0.32000 0.32177 0.32712 0.33862 0.34063 0.34362 0.35207 0.35953 0.36340 0.36995 0.37897 0.38069 0.38267 0.38826 0.39312 0.40149 0.40223 0.41090 0.41926 0.42598 0.43338 0.44323 0.45195 0.46207 0.47056 0.47521 0.48209 0.49324 0.50641 0.50877 0.52763 0.53544 0.54867 0.55616 0.57072 0.59019 0.59453 0.60581 0.61759 0.62560 0.63459 0.64131 0.64886 0.66255 0.68078 0.68664 0.71625 0.72971 0.73816 0.74675 0.76482 0.79054 0.79745 0.81765 0.83710 0.85559 0.87848 0.88566 0.90055 0.91702 0.93977 0.95381 0.96748 0.97426 0.99506 1.00230 1.02171 1.02292 1.02856 1.06843 1.07197 1.07551 1.10796 1.11324 1.11867 1.13438 1.14860 1.15706 1.16550 1.17209 1.18890 1.21524 1.24409 1.26648 1.29684 1.31907 1.33758 1.36383 1.38069 1.40683 1.42518 1.45455 1.52556 1.74109 5.86561 5.89665 5.90078 8.79703 22.29701 22.42877 22.43590 22.44950 22.51837 22.54419 22.55094 22.61641 22.64694 22.65337 22.66230 22.67562 22.69124 22.72878 22.75489 31.43424 31.45105 31.47538 41.55264 217.69875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl 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 H H -0.047770 -0.449200 -0.210022 -0.084666 -0.093879 0.298968 -0.254238 -0.734612 -0.729384 -0.733159 0.498052 -0.483179 0.408120 -0.199787 -0.374063 -0.382976 -0.283607 -0.226971 -0.219444 -0.113108 0.234410 0.213365 0.203602 0.253234 0.218792 0.217490 0.211059 0.230728 0.212107 0.216941 0.238516 0.363479 0.283532 0.283774 0.240684 0.272927 0.261523 0.258764 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 -0.047770 -0.085721 -0.210022 -0.084666 -0.093879 0.298968 -0.019828 -0.064410 -0.082044 -0.073384 0.498052 -0.244663 0.408120 0.083745 -0.090289 -0.142292 -0.010680 0.034552 0.039320 -0.113108 0.00000 1.22434819e-01 -3.02989630e-01 8.10497115e-01 3.10376170e+02 1.63511945e+01 1.58164555e+02 1.13915431e+01 -2.46641466e+01 1.46591025e+02 -8.0217 -4.2448 -0.0028 -0.0025 -0.0021 4.9857 21.1119 33.3841 42.8388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3286 33.1296 42.8174 61.0203 72.8355 95.6732 103.9800 150.3262 156.1241 200.0663 204.4484 231.5900 239.5227 251.7980 255.5586 276.7858 287.8416 302.1414 310.6437 342.3553 377.9100 392.8746 406.9753 415.8765 425.6914 498.0752 512.0131 585.3792 619.0850 625.9386 640.9570 655.0664 664.6577 676.8346 698.1960 719.2108 786.2251 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