Gaussian 09 GINC-KIMIK2133 CBGUSER 000056022 EM64L-G09RevD.01 24-May-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:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4639.inp" -scrdir="/scratch/" chk=000056022.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 000056022 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 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 15 12 6 17 18 7 12 25 10 15 7 21 22 23 24 9 10 14 11 13 12 15 16 19 26 27 28 29 20 30 31 32 33 34 35 36 20 37 38 1.7266 1.243 1.4572 1.4644 1.4644 1.4453 1.3989 1.0162 1.3501 1.3522 1.5216 1.0985 1.0978 1.096 1.0935 1.3997 1.3865 1.4959 1.4102 1.4044 1.4562 1.3964 1.4047 1.3959 1.0869 1.0929 1.0958 1.0956 1.3947 1.0864 1.0957 1.096 1.0958 1.0971 1.0961 1.0942 1.3929 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 6 17 7 7 12 10 3 3 3 7 7 21 4 4 4 6 6 23 9 9 10 8 8 11 5 5 8 9 9 15 2 2 4 9 9 19 8 8 8 27 27 28 1 1 5 11 11 20 3 3 3 31 31 32 3 3 3 34 34 35 13 13 20 16 16 19 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 17 18 18 12 25 25 15 7 21 22 21 22 22 6 23 24 23 24 24 10 14 14 11 13 13 8 12 12 15 16 16 4 10 10 19 26 26 27 28 29 28 29 29 5 11 11 20 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 19 38 38 110.6454 110.6496 110.2457 123.4935 117.8005 118.7059 116.4078 110.3364 111.5434 109.626 109.8718 108.7487 106.6089 111.228 108.867 104.6053 110.9747 112.5024 108.4049 118.4795 121.8343 119.6862 118.9439 121.9447 119.1114 124.2243 114.4323 121.3433 117.4842 119.825 122.6908 122.6304 120.4293 116.931 120.5837 121.9114 117.5049 114.5566 110.181 110.0898 106.0671 106.5391 109.1974 111.7452 123.7946 124.4602 120.2963 121.9995 117.7042 110.5532 112.16 110.61 108.3782 106.5335 108.4074 110.2949 112.4958 111.9351 107.5689 104.8047 109.373 120.1323 119.9232 119.9445 120.0514 119.9872 119.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 12 12 12 25 25 25 7 7 25 25 15 15 10 10 3 3 3 21 21 21 22 22 22 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 13 13 8 8 11 11 5 5 8 8 9 9 16 16 9 9 15 15 9 9 26 26 11 11 30 30 13 13 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 12 12 12 12 10 10 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 7 21 22 7 21 22 31 32 33 31 32 33 34 35 36 34 35 36 6 23 24 6 23 24 2 10 2 10 8 12 1 11 4 23 24 4 23 24 4 23 24 11 13 11 13 5 12 5 12 27 28 29 27 28 29 15 16 15 16 19 26 19 26 2 4 2 4 1 5 1 5 20 30 20 30 20 37 20 37 19 38 19 38 16 38 16 38 -178.3992 59.1849 -58.6574 59.109 -63.3068 178.8509 58.9022 -62.1811 176.6584 -178.3706 60.5461 -60.6144 171.4784 51.3799 -72.2502 48.7537 -71.3447 165.0251 -90.0028 32.5827 148.2947 89.9129 -147.5016 -31.7896 0.002 -178.8919 -179.9129 1.1932 -0.0091 179.9577 -179.9993 0.01 178.7818 57.42 -64.2355 -57.8256 -179.1874 59.157 58.5113 -62.8504 175.494 0.0093 179.998 -179.973 0.0157 -0.0004 -179.9649 179.9823 0.0177 -177.8418 -58.3612 62.1336 2.1761 121.6568 -117.8485 -0.0084 179.99 -179.9974 0.001 -179.9952 -0.0809 -0.0066 179.9077 91.1134 -89.9669 -88.9187 90.0009 -179.991 -0.0014 0.0107 -179.9998 0.0027 -179.9982 -179.999 0.0002 0.0085 179.9815 -179.9095 0.0635 -0.0009 -179.9992 180.0 0.0017 -0.0047 179.9936 -179.9777 0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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= 10763 LenP2D= 33838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00253 0.00394 0.00578 0.00794 0.00837 0.00865 0.01196 0.01633 0.01942 0.01984 0.02036 0.02057 0.02076 0.02092 0.02096 0.02113 0.02158 0.02163 0.02172 0.02209 0.02301 0.02770 0.03021 0.04288 0.04424 0.04599 0.05614 0.05727 0.07044 0.07066 0.07298 0.07423 0.07440 0.07520 0.09210 0.09536 0.12507 0.12925 0.13881 0.15751 0.15861 0.15935 0.15998 0.16000 0.16002 0.16017 0.16026 0.16038 0.16070 0.16128 0.16208 0.16318 0.17859 0.18575 0.19253 0.21959 0.21987 0.22151 0.22649 0.23669 0.24317 0.24827 0.25022 0.25143 0.25472 0.26552 0.26928 0.29211 0.30447 0.33031 0.33801 0.33984 0.34011 0.34066 0.34127 0.34136 0.34153 0.34161 0.34188 0.34273 0.34361 0.34463 0.34706 0.35178 0.35238 0.35256 0.35314 0.36419 0.36672 0.37394 0.38593 0.39563 0.40255 0.41585 0.43313 0.43661 0.44145 0.45252 0.45585 0.45789 0.46305 0.46616 0.48163 0.53270 0.60400 0.62465 0.84767 RFO step: Lambda=-1.23219345D-08. 1 2 0.00078013 0.00000029 0.00000018 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 A67 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 3.48316 2.41248 2.79391 2.78957 2.78856 2.77177 2.59934 1.93965 2.64045 2.47387 2.93361 2.11652 2.08688 2.08474 2.08721 2.74956 2.65993 2.86367 2.74065 2.70832 2.87775 2.71544 2.69717 2.64206 2.06619 2.07526 2.09152 2.09150 2.64083 2.06746 2.08614 2.11671 2.08906 2.08786 2.11789 2.08618 2.69808 2.06998 2.06931 1.97929 1.97801 1.95576 2.13039 2.13156 2.02091 2.10325 1.94490 1.96046 1.89936 1.90901 1.87353 1.87311 1.95934 1.90331 1.89016 1.88415 1.93289 1.89283 2.04959 2.08228 2.15132 2.10203 2.12815 2.05301 2.12243 1.96891 2.19185 2.01126 2.10253 2.16940 2.14029 2.17028 1.97261 2.11376 2.08202 2.08741 1.92876 1.93149 1.93047 1.89983 1.89985 1.87212 2.03205 2.07332 2.17781 2.09729 2.07452 2.11138 1.91432 1.98323 1.91175 1.88738 1.88387 1.88053 1.91402 1.97314 1.92875 1.88532 1.87709 1.88249 2.10466 2.09184 2.08669 2.09513 2.09702 2.09104 -2.63740 1.49673 -0.57478 1.39043 -0.75862 -2.83013 0.96478 -1.14984 3.02939 -3.05179 1.11678 -0.98718 -3.02519 1.15304 -0.95880 0.99071 -1.11424 3.05711 -1.44105 0.64613 2.70267 1.67187 -2.52413 -0.46759 -0.00655 3.14021 -3.12117 0.02558 0.00037 3.14143 3.14148 -0.00049 -3.08987 1.09499 -0.97476 -0.91172 -3.01005 1.20339 1.11524 -0.98309 -3.05284 -0.00036 3.14052 -3.13960 0.00128 0.00005 -3.14094 3.13919 -0.00180 -3.13869 -1.03292 1.03936 0.00540 2.11117 -2.09974 0.00027 3.14133 -3.14064 0.00041 -3.14125 -0.00017 -0.00034 3.14074 3.12046 -0.02640 -0.02170 3.11463 3.14137 0.00016 0.00033 -3.14087 -0.00018 3.14159 3.14083 -0.00059 0.00004 3.14141 -3.14104 0.00033 -0.00014 -3.14148 3.14127 -0.00006 0.00021 3.14155 -3.14116 0.00018 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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-0.00003 -0.00001 3.48331 2.41242 2.79387 2.78959 2.78853 2.77181 2.59933 1.93966 2.64041 2.47387 2.93360 2.11650 2.08687 2.08474 2.08721 2.74956 2.65996 2.86365 2.74061 2.70834 2.87782 2.71540 2.69718 2.64207 2.06618 2.07526 2.09153 2.09149 2.64084 2.06745 2.08614 2.11670 2.08906 2.08786 2.11787 2.08620 2.69809 2.06998 2.06931 1.97936 1.97798 1.95576 2.13038 2.13160 2.02089 2.10325 1.94487 1.96050 1.89936 1.90895 1.87362 1.87308 1.95938 1.90328 1.89017 1.88424 1.93281 1.89279 2.04958 2.08226 2.15135 2.10204 2.12813 2.05301 2.12242 1.96893 2.19184 2.01126 2.10255 2.16938 2.14029 2.17031 1.97258 2.11374 2.08205 2.08739 1.92876 1.93142 1.93056 1.89980 1.89985 1.87214 2.03200 2.07336 2.17782 2.09726 2.07455 2.11137 1.91432 1.98323 1.91175 1.88737 1.88384 1.88055 1.91401 1.97315 1.92875 1.88533 1.87708 1.88250 2.10467 2.09185 2.08666 2.09513 2.09703 2.09102 -2.63703 1.49716 -0.57433 1.39075 -0.75824 -2.82973 0.96470 -1.14991 3.02928 -3.05183 1.11674 -0.98725 -3.02491 1.15331 -0.95855 0.99091 -1.11406 3.05727 -1.44100 0.64631 2.70278 1.67236 -2.52352 -0.46704 -0.00633 3.14034 -3.12137 0.02530 0.00027 3.14117 3.14130 -0.00057 -3.08938 1.09542 -0.97428 -0.91124 -3.00962 1.20386 1.11570 -0.98268 -3.05239 -0.00049 3.14039 -3.13984 0.00103 0.00025 -3.14056 3.13951 -0.00130 -3.13924 -1.03354 1.03876 0.00473 2.11042 -2.10046 0.00023 3.14126 -3.14068 0.00035 -3.14117 -0.00006 -0.00027 3.14084 3.12054 -0.02623 -0.02177 3.11464 -3.14156 0.00032 0.00062 -3.14069 -0.00017 3.14159 3.14081 -0.00062 0.00001 3.14138 -3.14110 0.00027 -0.00010 -3.14146 3.14132 -0.00003 0.00018 3.14154 -3.14119 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003142 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.652787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 15 12 6 17 18 7 12 25 10 15 7 21 22 23 24 9 10 14 11 13 12 15 16 19 26 27 28 29 20 30 31 32 33 34 35 36 20 37 38 1.8432 1.2766 1.4785 1.4762 1.4756 1.4668 1.3755 1.0264 1.3973 1.3091 1.5524 1.12 1.1043 1.1032 1.1045 1.455 1.4076 1.5154 1.4503 1.4332 1.5228 1.437 1.4273 1.3981 1.0934 1.0982 1.1068 1.1068 1.3975 1.0941 1.1039 1.1201 1.1055 1.1048 1.1207 1.104 1.4278 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 6 17 7 7 12 10 3 3 3 7 7 21 4 4 4 6 6 23 9 9 10 8 8 11 5 5 8 9 9 15 2 2 4 9 9 19 8 8 8 27 27 28 1 1 5 11 11 20 3 3 3 31 31 32 3 3 3 34 34 35 13 13 20 16 16 19 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 17 18 18 12 25 25 15 7 21 22 21 22 22 6 23 24 23 24 24 10 14 14 11 13 13 8 12 12 15 16 16 4 10 10 19 26 26 27 28 29 28 29 29 5 11 11 20 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 19 38 38 113.405 113.3314 112.0568 122.0623 122.1292 115.7897 120.5074 111.4346 112.326 108.8255 109.3782 107.3456 107.3214 112.262 109.0516 108.298 107.9537 110.7463 108.4511 117.4327 119.3058 123.2614 120.4377 121.9338 117.6285 121.6063 112.8101 125.5836 115.2365 120.4658 124.2977 122.6293 124.3479 113.0221 121.1094 119.2908 119.5998 110.5099 110.6662 110.6079 108.8522 108.8534 107.2648 116.4281 118.7925 124.7795 120.1658 118.8613 120.9729 109.6825 113.6305 109.5352 108.1388 107.9377 107.7464 109.6654 113.0524 110.5095 108.0209 107.5494 107.8587 120.5883 119.8534 119.5583 120.0421 120.1501 119.8077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 12 12 12 25 25 25 7 7 25 25 15 15 10 10 3 3 3 21 21 21 22 22 22 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 13 13 8 8 11 11 5 5 8 8 9 9 16 16 9 9 15 15 9 9 26 26 11 11 30 30 13 13 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 12 12 12 12 10 10 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 7 21 22 7 21 22 31 32 33 31 32 33 34 35 36 34 35 36 6 23 24 6 23 24 2 10 2 10 8 12 1 11 4 23 24 4 23 24 4 23 24 11 13 11 13 5 12 5 12 27 28 29 27 28 29 15 16 15 16 19 26 19 26 2 4 2 4 1 5 1 5 20 30 20 30 20 37 20 37 19 38 19 38 16 38 16 -151.112 85.7563 -32.9326 79.666 -43.4656 -162.1546 55.2775 -65.8807 173.5712 -174.8549 63.9868 -56.5613 -173.3307 66.0643 -54.9351 56.7637 -63.8413 175.1593 -82.5662 37.0206 154.8515 95.7912 -144.6221 -26.7912 -0.375 179.9207 -178.8301 1.4657 0.0214 179.9907 179.9938 -0.0279 -177.0364 62.7381 -55.8496 -52.2377 -172.4632 68.9491 63.8986 -56.327 -174.9147 -0.0208 179.9387 -179.886 0.0735 0.0027 -179.9625 179.8621 -0.1031 -179.8339 -59.1818 59.5507 0.3092 120.9613 -120.3062 0.0155 179.9848 -179.9457 0.0237 -179.9803 -0.0097 -0.0197 179.9509 178.7889 -1.5128 -1.2432 178.4551 -180.013 0.0092 0.019 -179.9588 -0.0101 179.9999 179.9563 -0.0337 0.0022 179.9896 -179.9683 0.019 -0.0081 -179.9933 179.9817 -0.0035 0.0122 179.9975 -179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536872 0.000000 8.345472 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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 0.97474 1.00906 1.09512 0.89917 1.80379 1.78318 1.80173 0.22665 0.22830 0.22745 0.94307 0.68082 0.90977 0.93753 0.51906 0.94505 1.13249 0.85919 0.97326 0.85658 1.28079 1.03216 1.07726 0.40822 0.37021 0.22888 1.15938 0.83090 0.83658 0.72362 0.90599 0.99563 1.12087 0.05769 0.14383 0.26451 1.15917 0.83113 0.82656 0.69507 0.97494 1.16282 0.97441 0.12229 0.47829 0.12896 1.15973 0.83026 0.88646 0.75049 1.04106 1.04693 0.85055 0.03200 0.03402 0.25830 1.17431 0.81416 0.73755 0.59041 0.80355 0.89702 0.95437 0.00358 0.10710 0.26451 1.17425 0.81420 0.73487 0.63064 0.77077 0.91653 0.97891 0.03956 0.13462 0.21128 1.17429 0.81374 0.75336 0.37466 0.92432 0.92058 0.77871 -0.11275 -0.05472 0.19032 1.17424 0.81370 0.75769 0.38780 0.94129 0.92877 0.79177 -0.08969 -0.19528 0.19018 1.17424 0.81373 0.76438 0.38157 0.94288 0.88508 0.80921 0.07294 0.13318 0.25640 1.17420 0.81374 0.75428 0.35832 0.93235 0.92763 0.81451 -0.13646 -0.32199 0.18698 1.17444 0.81377 0.79028 0.24597 0.91666 0.75265 0.85499 0.13249 0.17271 0.02724 1.17432 0.81396 0.75123 0.55647 0.92005 0.94975 0.76695 0.03018 0.18750 0.23854 1.17412 0.81426 0.72141 0.73413 0.94888 0.88274 0.93184 0.26267 0.16986 0.20332 1.17430 0.81384 0.74822 0.70841 0.92347 0.82946 0.83607 0.32345 0.00660 0.24615 1.17434 0.81395 0.75283 0.56501 0.91449 0.96114 0.75356 0.05015 0.18657 0.22598 1.17425 0.81429 0.73615 0.67469 0.90446 0.84615 0.94760 0.19312 0.13361 0.21292 1.17424 0.81431 0.73456 0.68601 0.93888 0.91176 0.85186 0.22327 0.18099 0.13952 1.17439 0.81405 0.75756 0.52050 0.93535 0.93809 0.74864 0.08561 0.04643 0.22763 1.17437 0.81409 0.75657 0.51802 0.94371 0.92492 0.75948 0.14170 -0.03107 0.23287 0.51959 0.30857 0.51717 0.21250 0.51081 0.22524 0.52286 0.25167 0.49902 0.19386 0.51998 0.22161 0.51365 0.21118 0.51104 0.24527 0.51250 0.25520 0.51534 0.22468 0.51654 0.24639 0.51828 0.29124 0.51697 0.25460 0.51628 0.25646 0.51770 0.29121 0.51990 0.24007 0.51971 0.24097 0.51927 0.23966 -2.0961 2.9330 4.9958 6.1607 -100.1153 -122.1013 -132.3074 -6.0453 9.1387 1.8970 18.0594 -3.9267 -14.1327 -6.0453 9.1387 1.8970 -69.7903 82.8282 2.6115 -18.4952 7.9483 51.2750 -6.1446 15.6870 -3.5345 11.7350 -8713.7229 -1838.6558 -461.0404 -234.8447 18.2260 -133.8286 -8.7004 -6.1620 3.3653 -1838.8831 -1788.8420 -383.6126 50.9619 -25.7027 -39.9622 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:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.325960 0.000000 8.242693 4.549409 0.000000 4.894197 2.327125 3.805471 0.000000 2.694273 3.638632 6.275037 2.602781 0.000000 6.923171 3.408486 1.478471 2.507303 4.864477 0.000000 6.182388 2.847452 2.504658 1.466759 4.056518 1.552399 0.000000 4.642453 3.063623 7.141031 3.755506 2.448485 5.744552 5.070444 0.000000 4.150909 4.504031 8.384995 4.849954 2.812007 6.947772 6.261408 1.455003 0.000000 4.025725 2.478428 5.991348 2.418568 1.397264 4.579049 3.815052 1.407573 2.446501 0.000000 2.830827 5.258519 8.591193 4.945955 2.434067 7.141170 6.412535 2.521589 1.450290 2.838199 0.000000 5.092077 1.276629 4.611749 1.375512 2.433350 3.278122 2.487047 2.606697 3.896881 1.522839 4.350959 0.000000 5.297428 5.513412 9.627952 6.195401 4.244331 8.205119 7.566047 2.525276 1.433182 3.777237 2.466806 5.126261 0.000000 6.157717 2.930875 7.381819 4.479144 3.855418 6.100836 5.543936 1.515388 2.563572 2.572433 3.899732 3.124958 2.956678 0.000000 1.843209 4.795859 7.534731 3.904945 1.309116 6.116532 5.348559 2.800414 2.438281 2.350169 1.436951 3.666519 3.747297 4.315794 0.000000 3.159235 6.675100 9.948008 6.317449 3.742992 8.496244 7.782518 3.827267 2.497901 4.265477 1.427278 5.776900 2.838849 5.061290 2.532453 0.000000 9.328329 5.209124 1.476178 4.934533 7.287267 2.469589 3.778841 7.871232 9.148884 6.864863 9.475380 5.496737 10.297816 7.924022 8.525030 10.831629 0.000000 8.387347 5.716446 1.475645 4.456729 6.798675 2.468100 3.184271 8.063944 9.197217 6.792940 9.194374 5.533902 10.520673 8.502009 7.991969 10.484833 2.447990 0.000000 5.459398 6.849036 10.824193 7.306095 5.080613 9.376903 8.725906 3.804006 2.465631 4.911600 2.829473 6.351451 1.398120 4.354585 4.263898 2.447289 11.526924 11.633103 0.000000 4.554568 7.353972 10.972231 7.362183 4.882455 9.509901 8.824736 4.320042 2.865149 5.112593 2.448389 6.630039 2.454552 5.242309 3.791643 1.397469 11.773735 11.620286 1.427762 0.000000 6.413942 4.001548 2.167575 2.711315 4.655953 1.120013 2.195037 5.835360 6.884319 4.623485 6.902176 3.590990 8.179588 6.391294 5.805412 8.181504 2.983726 2.657736 9.253686 9.258030 0.000000 7.207628 2.866307 2.111667 2.763181 4.927826 1.104330 2.156783 5.342980 6.620318 4.370371 7.010657 3.052337 7.769574 5.479653 6.165956 8.387503 2.532405 3.387864 9.001097 9.279241 1.791782 0.000000 6.924850 2.577332 2.755081 2.103520 4.619584 2.163977 1.103197 5.201737 6.502256 4.110580 6.843296 2.653986 7.713660 5.416284 5.918669 8.244443 3.894141 3.650591 8.948890 9.187348 3.089063 2.433464 0.000000 6.198777 3.856287 2.744964 2.094888 4.437244 2.201049 1.104502 5.815176 6.889537 4.483501 6.853148 3.337976 8.246805 6.433969 5.656873 8.158529 4.190626 2.894559 9.328091 9.292573 2.599936 3.084313 1.791160 0.000000 3.991694 3.209236 4.417693 1.026418 2.067927 3.136167 2.192320 3.871724 4.705677 2.464485 4.501868 2.043054 6.119786 4.885913 3.275119 5.787197 5.603711 4.802290 7.088342 6.950209 3.009789 3.545876 2.991804 2.407217 0.000000 6.277872 5.424237 9.741640 6.503434 4.896600 8.367701 7.778982 2.752122 2.186958 4.144467 3.461792 5.292885 1.093380 2.573996 4.621982 3.932139 10.311779 10.752475 2.158788 3.442696 8.452936 7.814857 7.796816 8.551706 6.592816 0.000000 6.612264 2.057802 6.539258 4.006355 4.070276 5.354965 4.851435 2.160684 3.478818 2.676279 4.681130 2.639308 4.040558 1.098182 4.813921 5.951423 7.030019 7.738000 5.438213 6.262247 5.791077 4.671228 4.592533 5.809553 4.617907 3.659108 0.000000 6.636308 3.637482 7.887813 5.221283 4.492601 6.599243 6.263103 2.169154 2.861961 3.299004 4.234812 3.887330 2.913120 1.106787 4.818847 5.250614 8.269386 9.054320 4.239424 5.253478 6.807887 5.867861 6.194871 7.208032 5.607903 2.345848 1.793453 0.000000 6.632883 3.642749 8.184329 5.202815 4.488063 6.957109 6.244726 2.168407 2.863588 3.294697 4.234540 3.881193 2.918310 1.106773 4.815981 5.251455 8.776953 9.296087 4.244212 5.256365 7.320870 6.376536 5.999205 7.072932 5.591480 2.353615 1.793456 1.782423 0.000000 2.689746 7.358612 10.265814 6.679347 4.081209 8.838234 8.119040 4.696797 3.480814 4.888335 2.177507 6.344365 3.932823 6.028623 2.774541 1.094052 11.210111 10.659579 3.447245 2.173366 8.426894 8.846916 8.677580 8.370047 6.007603 5.026150 6.853496 6.258130 6.258103 0.000000 9.467167 4.701173 2.120263 4.929688 7.224434 2.691719 3.904223 7.459641 8.794038 6.602921 9.281513 5.217444 9.847043 7.320710 8.467010 10.659903 1.103939 3.398950 11.125596 11.499441 3.374829 2.301141 3.815586 4.549660 5.727129 9.754880 6.374721 7.609031 8.152473 11.138686 0.000000 9.321778 5.719097 2.181587 5.312048 7.446414 2.840513 4.334377 8.121014 9.313925 7.122115 9.567194 5.886771 10.459358 8.254693 8.612454 10.869378 1.120117 2.799895 11.631872 11.822684 2.944896 2.878331 4.664512 4.734271 5.858111 10.519463 7.440481 8.493433 9.188358 11.203278 1.800906 0.000000 10.283552 6.102286 2.119564 5.833037 8.271389 3.414078 4.553706 8.872166 10.173884 7.855790 10.502978 6.442332 11.323887 8.880097 9.525538 11.867692 1.105482 2.673097 12.568594 12.821749 3.955402 3.570113 4.546278 4.808855 6.501633 11.315484 7.943937 9.255217 9.684859 12.233763 1.786753 1.797669 0.000000 9.446742 6.535627 2.120267 5.438393 7.848143 3.413311 4.078488 9.041043 10.216131 7.792918 10.252056 6.473029 11.524035 9.393486 9.055882 11.554573 2.676293 1.104847 12.664226 12.681652 3.718836 4.214308 4.340821 3.745855 5.831816 11.713592 8.569765 9.955133 10.151974 11.735922 3.664451 3.124459 2.423462 0.000000 8.280653 6.222637 2.174570 4.822386 6.917109 2.832084 3.770293 8.320839 9.361304 7.041403 9.257506 5.919943 10.694962 8.857622 8.028612 10.485930 2.790417 1.120737 11.742587 11.650810 2.571953 3.712767 4.439596 3.510882 5.013463 10.987566 8.169363 9.324270 9.727289 10.594187 3.811042 2.678758 3.113834 1.800798 0.000000 7.805468 5.641058 2.130205 4.081036 6.357906 2.700343 2.860509 7.817779 8.890358 6.483962 8.788263 5.297231 10.255568 8.377533 7.523616 10.050778 3.406010 1.103960 11.323831 11.234615 2.872026 3.757055 3.391151 2.217635 4.299746 10.555007 7.673403 9.031684 9.104448 10.169060 4.231322 3.823882 3.667147 1.781843 1.798231 0.000000 6.520055 7.665554 11.762713 8.302893 6.151046 10.325626 9.699661 4.686189 3.455852 5.890029 3.924825 7.280201 2.163169 4.979113 5.359180 3.434172 12.409084 12.625108 1.095385 2.186640 10.233108 9.887572 9.866955 10.338849 8.135983 2.483447 6.077233 4.729220 4.735139 4.347861 11.949619 12.516854 13.448746 13.645452 12.746799 12.343335 0.000000 5.152755 8.446912 11.999444 8.387596 5.860039 10.535358 9.853632 5.415037 3.960100 6.181956 3.443363 7.703017 3.440925 6.306214 4.691621 2.165463 12.808186 12.602056 2.189053 1.095032 10.237881 10.328070 10.243278 10.280254 7.921466 4.338386 7.340217 6.268391 6.271461 2.510519 12.554876 12.825435 13.860679 13.671609 12.595474 12.196770 2.512458 0.000000 0.6021790 0.1325248 0.1120505 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= 231 231 231 231 231 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 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= 10690 LenP2D= 33443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.09D-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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1280.33639516185 -1279.57308272418 0.763312437666 -1280.44046308097 -0.867380356784 -1280.65298279430 -0.212519713334 -1280.69190943807 -0.038926643768 -1280.73324599272 -0.041336554650 -1280.73779628931 -0.004550296590 -1280.73823607013 -0.000439780819 -1280.73840114491 -0.000165074784 -1280.73840681149 -0.000005666583 -1280.73827042390 0.000136387596 -1280.73826950042 0.000000923477 -1280.73827097402 -0.000001473603 -1280.73827103009 -0.000000056067 -1280.73827108338 -0.000000053291 -1280.73827108744 -0.000000004060 -1280.73827108779 -0.000000000348 -1280.73827108784 -0.000000000046 -1280.73827108779 0.000000000042 -1280.73827109 19 1.276832666706e+03 -6.215934155917e+03 2.052452462908e+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. -8.24672692e-01 1.15393001e+00 1.96548987e+00 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 -0.015965519 -0.043292446 0.003963729 0.016277851 0.005308911 -0.034051484 0.008423561 0.002572695 -0.003024738 -0.027557776 -0.003284080 -0.008712906 -0.022432257 -0.020008725 0.006019853 -0.000535518 0.004128456 -0.011601606 -0.005912795 0.004082538 0.001284416 0.024195192 0.014646970 -0.006347063 -0.001946380 0.012772761 -0.000830417 -0.010693565 0.004746846 0.013015612 -0.015759133 -0.015325974 0.002937977 0.029959397 0.005229058 0.023559366 -0.021809775 0.013270532 0.004360144 -0.000970775 0.006959006 0.000242394 0.052308288 0.013263422 -0.011718041 -0.023843128 -0.002687213 0.004996118 0.004027158 0.001231923 -0.010427988 0.011912513 0.009761940 -0.005092913 0.007518193 0.022438847 -0.001623254 -0.004411786 -0.022635794 0.001253991 -0.003567449 -0.007640205 0.013737075 -0.001287575 -0.001045558 -0.004789657 0.003087233 0.000551538 -0.005380100 0.007760269 0.003987079 0.004307548 -0.004056640 -0.002886206 0.002847786 0.004925526 0.003512574 -0.001196212 0.005182208 -0.004158272 -0.001479754 -0.004383772 0.005614670 -0.002535925 -0.003531438 0.006673184 0.004514113 0.003702309 -0.006556490 -0.000687767 -0.003743323 -0.002884556 -0.004097838 0.000382950 -0.010289292 0.011305733 0.005451599 0.002588792 0.000390887 0.005629092 -0.002000030 -0.001388689 -0.003662476 -0.005216651 0.014229464 -0.004951249 0.004263790 0.000323554 -0.004136814 0.004726003 0.000658087 -0.005584197 -0.002420043 0.001038506 0.052308288 0.011941480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.77951622625 -1280.77952819936 -0.000011973106 -1280.77952812828 0.000000071080 -1280.77952828708 -0.000000158809 -1280.77952828979 -0.000000002704 -1280.77952829201 -0.000000002218 -1280.77952829230 -0.000000000292 -1280.77952829233 -0.000000000028 -1280.77952829235 -0.000000000020 -1280.77952829 9 1.275412058227e+03 -6.159836472167e+03 2.025373000786e+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 -100.709262 -18.728325 -14.027565 -14.016117 -13.984981 -10.008582 -9.999602 -9.964490 -9.951314 -9.948085 -9.946661 -9.933926 -9.932739 -9.932331 -9.930488 -9.923820 -9.912489 -9.907383 -9.905100 -9.889531 -9.188235 -7.013763 -7.000632 -6.999900 -0.941661 -0.905316 -0.840609 -0.826911 -0.806154 -0.785280 -0.742335 -0.715426 -0.698031 -0.676873 -0.643358 -0.631921 -0.605857 -0.598101 -0.581801 -0.541329 -0.529373 -0.511998 -0.504069 -0.498557 -0.463567 -0.445645 -0.431119 -0.418543 -0.413561 -0.410192 -0.408011 -0.401059 -0.396043 -0.385052 -0.373728 -0.370246 -0.363991 -0.362369 -0.354687 -0.340892 -0.340332 -0.337235 -0.330405 -0.324264 -0.320933 -0.317867 -0.314898 -0.294204 -0.289535 -0.278344 -0.264693 -0.258085 -0.247151 -0.221216 -0.211123 -0.197202 -0.155247 -0.102874 -0.088933 -0.033553 -0.027402 -0.014633 0.047300 0.073288 0.083327 0.085635 0.095302 0.108591 0.109872 0.112907 0.113260 0.121294 0.127639 0.131622 0.138662 0.143140 0.148302 0.149405 0.157221 0.167323 0.172337 0.176333 0.179864 0.189157 0.190623 0.192326 0.198249 0.206409 0.210570 0.212588 0.220006 0.222508 0.230104 0.234134 0.239480 0.241007 0.260116 0.262102 0.262440 0.269492 0.280291 0.282207 0.293927 0.301269 0.308182 0.320612 0.321037 0.325704 0.334021 0.339809 0.341031 0.345486 0.349874 0.353742 0.358118 0.362932 0.367544 0.368699 0.369190 0.376697 0.385015 0.394949 0.399039 0.408316 0.413005 0.417394 0.426240 0.434799 0.442059 0.458456 0.462730 0.470107 0.478253 0.493789 0.498777 0.518569 0.525467 0.533776 0.552640 0.573483 0.584827 0.607577 0.610892 0.615974 0.625671 0.652391 0.661948 0.675288 0.680128 0.686370 0.696236 0.722879 0.748212 0.761308 0.778759 0.797195 0.828069 0.834482 0.837544 0.847962 0.854800 0.881688 0.903132 0.906787 0.921958 0.931288 0.943410 0.949547 0.964868 0.973504 0.981691 1.003309 1.015961 1.025217 1.034304 1.072954 1.078905 1.081765 1.087671 1.097389 1.127934 1.129469 1.144081 1.155368 1.166976 1.174505 1.194538 1.225339 1.241470 1.252030 1.271975 1.297355 1.316828 1.357813 1.402183 1.446936 1.458880 1.475635 1.528517 1.726105 5.874028 5.910156 5.928121 8.861050 22.260909 22.454889 22.508828 22.529974 22.550257 22.565271 22.577133 22.596553 22.625937 22.637892 22.644789 22.662526 22.685557 22.743182 22.782153 31.499603 31.525692 31.544882 41.576183 217.769229 137.016800 29.117604 22.044183 22.044829 22.050306 15.954795 15.956346 15.953911 15.952807 15.953520 15.954384 15.955335 15.954644 15.954968 15.954006 15.958250 15.958377 15.957819 15.958005 15.954681 21.398214 20.479410 20.497156 20.497593 2.383370 1.955771 1.997045 1.862936 1.571778 2.393506 1.870842 1.887442 1.678153 1.558215 1.669507 1.419199 1.517535 1.642326 1.588714 1.604148 1.709561 1.460632 1.302917 1.487551 1.444103 1.449182 1.305425 1.151540 1.258550 1.181014 1.178469 1.341906 1.857250 1.266691 1.416855 1.046298 1.223742 1.362887 1.529172 1.071554 1.663700 1.130564 1.517103 1.366308 1.497526 1.234027 1.422244 1.293209 1.671067 2.370596 1.530906 1.339594 2.033356 1.480482 1.981961 2.383490 1.666164 1.526301 1.699678 1.608047 2.841827 1.866298 1.995201 1.311790 1.193124 1.234662 1.247301 1.346023 1.347299 1.190549 1.955290 1.252761 1.217595 1.242370 1.258337 1.105042 1.354110 1.274564 1.179653 1.184306 1.392253 1.095107 1.695274 1.344615 1.312889 1.347616 1.382452 1.539433 1.333652 1.610703 1.490659 1.339759 1.294736 1.256715 1.469793 1.501315 1.488455 1.452716 1.402481 1.937165 1.684299 1.317611 1.685931 1.629258 1.385492 1.756733 1.476252 1.300393 1.937484 1.545973 1.528369 1.705602 1.852107 1.972953 1.837447 2.052974 1.752972 1.807633 1.854858 2.628660 2.437110 2.057098 2.187323 1.816502 2.267650 1.782454 1.610975 2.185794 2.168172 2.137735 2.128611 1.823972 2.426161 2.689811 2.046764 2.222889 2.774614 1.880605 2.339762 2.252205 2.335184 3.277361 1.961723 1.937920 2.468334 2.830087 2.282645 3.068899 2.861722 2.794922 2.315850 2.473039 2.781271 2.484811 2.578856 2.512174 2.693922 2.540037 2.769802 2.393586 2.531198 2.641609 2.807080 2.970696 2.905661 2.883928 2.966341 2.894058 2.865448 2.956545 2.757069 2.795629 2.839745 2.868573 2.629083 2.929073 2.564053 2.591328 2.693938 2.750741 2.620630 2.592097 2.737728 2.905937 2.965997 2.923980 2.849950 2.850377 2.714267 3.120797 2.792763 2.805446 3.135178 3.102019 3.082535 3.184720 3.883169 4.080286 3.385696 5.144177 16.518427 16.567583 16.523934 34.887313 57.412640 57.408936 57.395707 57.411867 57.400020 57.401283 57.406876 57.396917 57.396639 57.394085 57.387828 57.398213 57.398110 57.389253 57.387860 80.073501 80.072229 80.069071 105.844150 561.992554 1.275412058227D+03 PT6129.700S 2017-05-24T19:19:23.000+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 0.047668 -0.219038 -0.038997 -0.353644 0.110195 -0.346559 -0.405602 0.237505 0.299527 -0.233585 0.496430 0.118802 -0.388963 -0.843220 -0.609966 -0.398026 -0.637248 -0.655391 -0.248256 -0.234652 0.171841 0.270332 0.263943 0.225474 0.307119 0.258411 0.275172 0.243697 0.232300 0.259985 0.237067 0.190481 0.228425 0.227259 0.191088 0.240027 0.239322 0.241074 0.00000 -10.00858 -9.99960 -9.96449 -9.95131 -9.94808 -9.94666 -9.93393 -9.93274 -9.93233 -9.93049 -9.92382 -9.91249 -9.90738 -9.90510 -9.88953 -9.18824 -7.01376 -7.00063 -6.99990 -0.94166 -0.90532 -0.84061 -0.82691 -0.80615 -0.78528 -0.74234 -0.71543 -0.69803 -0.67687 -0.64336 -0.63192 -0.60586 -0.59810 -0.58180 -0.54133 -0.52937 -0.51200 -0.50407 -0.49856 -0.46357 -0.44565 -0.43112 -0.41854 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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 0.74384 1.22400 0.97501 1.00953 1.09274 0.91297 1.80321 1.79199 1.79204 0.22714 0.22847 0.22846 0.93030 0.78237 0.78309 0.96151 0.77410 0.77505 1.13250 0.85921 0.96923 0.86475 1.27441 1.04171 1.06572 0.42683 0.32039 0.33469 1.15936 0.83100 0.83016 0.72038 0.89773 1.20107 0.91824 0.07356 0.38883 0.06676 1.15915 0.83113 0.82584 0.70799 0.96913 1.07800 1.06715 0.11568 0.31109 0.28434 1.15960 0.83044 0.87122 0.73209 1.09102 0.92504 0.95638 0.10556 0.12486 0.17851 1.17436 0.81421 0.73508 0.61552 0.78646 0.91368 0.92257 0.01293 0.19863 0.15924 1.17432 0.81422 0.73507 0.62522 0.75328 0.95457 0.92644 0.05109 0.19312 0.16057 1.17441 0.81376 0.75582 0.42633 0.90338 0.82901 0.83252 -0.11643 0.04837 0.05510 1.17437 0.81377 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0.000040782 -0.000041806 0.000001280 -0.000009479 0.000010455 0.000004309 -0.000006508 -0.000005137 -0.000007794 -0.000009361 -0.000011637 -0.000000481 -0.000001091 0.000000915 -0.000002051 -0.000003118 -0.000000310 -0.000005483 0.000002773 -0.000003228 0.000007327 -0.000001148 -0.000001482 -0.000006479 0.000002474 0.000008263 0.000003690 -0.000001228 0.000001664 -0.000005080 0.000000397 0.000004082 -0.000004831 -0.000001325 0.000000818 -0.000002522 0.000004389 0.000003927 0.000002587 -0.000001409 0.000001293 -0.000000979 0.000002553 0.000000121 -0.000001752 -0.000003874 -0.000005221 0.000000500 0.000006600 0.000000050 -0.000000513 0.000007615 -0.000002430 0.000000209 0.000006548 -0.000001296 0.000000123 0.000004618 -0.000001736 0.000001579 0.000004435 -0.000004457 -0.000000592 0.000000086 0.000001818 -0.000001228 -0.000000049 0.000001469 -0.000000729 -0.000002891 -0.000000660 273.6329999999998 AuxInfo=1/0/N:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000056022 EM64L-G09RevD.01 24-May-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:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20797.inp" -scrdir="/scratch/" chk=000056022-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056022 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| 0.000085 0.000031 0.072123 0.027662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.360160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.2719400090 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:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.325960 0.000000 8.242692 4.549409 0.000000 4.894196 2.327125 3.805470 0.000000 2.694272 3.638632 6.275037 2.602781 0.000000 6.923171 3.408486 1.478470 2.507303 4.864478 0.000000 6.182388 2.847451 2.504658 1.466758 4.056518 1.552399 0.000000 4.642453 3.063623 7.141031 3.755506 2.448485 5.744553 5.070443 0.000000 4.150909 4.504031 8.384995 4.849954 2.812008 6.947772 6.261407 1.455003 0.000000 4.025725 2.478428 5.991347 2.418568 1.397264 4.579049 3.815051 1.407573 2.446501 0.000000 2.830827 5.258519 8.591193 4.945955 2.434067 7.141170 6.412534 2.521589 1.450290 2.838199 0.000000 5.092077 1.276629 4.611748 1.375512 2.433350 3.278122 2.487046 2.606697 3.896881 1.522839 4.350958 0.000000 5.297428 5.513412 9.627952 6.195401 4.244331 8.205120 7.566046 2.525276 1.433181 3.777237 2.466806 5.126260 0.000000 6.157717 2.930876 7.381819 4.479144 3.855418 6.100836 5.543935 1.515388 2.563572 2.572433 3.899732 3.124959 2.956678 0.000000 1.843209 4.795859 7.534731 3.904945 1.309116 6.116532 5.348559 2.800414 2.438281 2.350169 1.436951 3.666519 3.747297 4.315794 0.000000 3.159235 6.675100 9.948007 6.317449 3.742991 8.496243 7.782517 3.827266 2.497901 4.265477 1.427278 5.776900 2.838850 5.061290 2.532453 0.000000 9.328330 5.209124 1.476178 4.934533 7.287267 2.469589 3.778842 7.871233 9.148884 6.864863 9.475380 5.496737 10.297816 7.924022 8.525030 10.831629 0.000000 8.387347 5.716445 1.475644 4.456728 6.798675 2.468099 3.184271 8.063944 9.197216 6.792939 9.194373 5.533902 10.520672 8.502008 7.991969 10.484832 2.447989 0.000000 5.459398 6.849036 10.824193 7.306096 5.080613 9.376903 8.725905 3.804006 2.465630 4.911600 2.829473 6.351451 1.398121 4.354585 4.263898 2.447289 11.526924 11.633102 0.000000 4.554568 7.353972 10.972230 7.362183 4.882454 9.509901 8.824735 4.320042 2.865149 5.112592 2.448389 6.630039 2.454552 5.242309 3.791643 1.397470 11.773735 11.620285 1.427762 0.000000 6.413941 4.001547 2.167575 2.711315 4.655953 1.120013 2.195037 5.835359 6.884318 4.623484 6.902176 3.590990 8.179587 6.391294 5.805411 8.181503 2.983726 2.657736 9.253685 9.258029 0.000000 7.207628 2.866307 2.111667 2.763181 4.927826 1.104331 2.156782 5.342980 6.620318 4.370371 7.010657 3.052337 7.769574 5.479652 6.165956 8.387502 2.532406 3.387863 9.001097 9.279241 1.791782 0.000000 6.924849 2.577332 2.755081 2.103520 4.619583 2.163977 1.103196 5.201737 6.502256 4.110579 6.843296 2.653986 7.713660 5.416284 5.918669 8.244442 3.894142 3.650590 8.948890 9.187347 3.089062 2.433463 0.000000 6.198777 3.856286 2.744964 2.094888 4.437244 2.201049 1.104502 5.815176 6.889537 4.483501 6.853147 3.337975 8.246804 6.433969 5.656873 8.158529 4.190626 2.894559 9.328091 9.292573 2.599935 3.084313 1.791160 0.000000 3.991694 3.209236 4.417693 1.026418 2.067927 3.136168 2.192320 3.871724 4.705677 2.464485 4.501868 2.043054 6.119785 4.885913 3.275119 5.787197 5.603711 4.802290 7.088342 6.950209 3.009789 3.545876 2.991804 2.407217 0.000000 6.277872 5.424238 9.741640 6.503434 4.896600 8.367702 7.778982 2.752122 2.186958 4.144467 3.461792 5.292885 1.093379 2.573997 4.621982 3.932139 10.311780 10.752475 2.158787 3.442695 8.452936 7.814857 7.796816 8.551706 6.592816 0.000000 6.612263 2.057802 6.539258 4.006355 4.070276 5.354965 4.851434 2.160683 3.478817 2.676278 4.681129 2.639308 4.040557 1.098181 4.813921 5.951422 7.030020 7.738000 5.438213 6.262246 5.791077 4.671228 4.592533 5.809553 4.617906 3.659107 0.000000 6.636308 3.637482 7.887812 5.221283 4.492601 6.599244 6.263102 2.169154 2.861960 3.299004 4.234812 3.887330 2.913119 1.106786 4.818846 5.250613 8.269387 9.054319 4.239423 5.253477 6.807887 5.867861 6.194870 7.208031 5.607903 2.345849 1.793452 0.000000 6.632883 3.642749 8.184329 5.202815 4.488063 6.957109 6.244725 2.168407 2.863588 3.294697 4.234539 3.881193 2.918309 1.106773 4.815981 5.251455 8.776954 9.296087 4.244212 5.256365 7.320869 6.376536 5.999205 7.072932 5.591479 2.353615 1.793455 1.782422 0.000000 2.689745 7.358612 10.265814 6.679347 4.081209 8.838235 8.119040 4.696797 3.480814 4.888335 2.177507 6.344365 3.932824 6.028623 2.774541 1.094052 11.210111 10.659579 3.447246 2.173366 8.426893 8.846916 8.677579 8.370046 6.007603 5.026149 6.853495 6.258130 6.258103 0.000000 9.467167 4.701173 2.120263 4.929688 7.224434 2.691718 3.904223 7.459641 8.794038 6.602920 9.281513 5.217444 9.847043 7.320710 8.467010 10.659902 1.103940 3.398949 11.125596 11.499440 3.374829 2.301141 3.815586 4.549660 5.727129 9.754881 6.374721 7.609031 8.152473 11.138686 0.000000 9.321777 5.719097 2.181587 5.312047 7.446414 2.840513 4.334377 8.121013 9.313924 7.122115 9.567194 5.886770 10.459358 8.254692 8.612454 10.869377 1.120116 2.799894 11.631871 11.822683 2.944896 2.878331 4.664512 4.734271 5.858111 10.519464 7.440481 8.493433 9.188358 11.203278 1.800906 0.000000 10.283551 6.102286 2.119564 5.833037 8.271388 3.414078 4.553706 8.872166 10.173884 7.855789 10.502977 6.442332 11.323886 8.880096 9.525537 11.867691 1.105481 2.673096 12.568593 12.821748 3.955402 3.570112 4.546278 4.808855 6.501633 11.315484 7.943937 9.255216 9.684859 12.233763 1.786753 1.797668 0.000000 9.446742 6.535626 2.120268 5.438392 7.848142 3.413310 4.078488 9.041043 10.216130 7.792918 10.252055 6.473028 11.524035 9.393485 9.055882 11.554573 2.676293 1.104847 12.664225 12.681652 3.718836 4.214307 4.340821 3.745855 5.831816 11.713592 8.569765 9.955133 10.151974 11.735921 3.664451 3.124458 2.423462 0.000000 8.280652 6.222637 2.174571 4.822386 6.917109 2.832084 3.770294 8.320839 9.361304 7.041403 9.257505 5.919943 10.694961 8.857622 8.028612 10.485929 2.790418 1.120737 11.742586 11.650810 2.571954 3.712767 4.439596 3.510883 5.013464 10.987566 8.169364 9.324270 9.727289 10.594187 3.811042 2.678758 3.113834 1.800797 0.000000 7.805468 5.641057 2.130205 4.081036 6.357905 2.700342 2.860510 7.817779 8.890357 6.483962 8.788262 5.297231 10.255568 8.377533 7.523616 10.050777 3.406010 1.103961 11.323830 11.234614 2.872026 3.757055 3.391150 2.217635 4.299746 10.555006 7.673403 9.031683 9.104448 10.169059 4.231322 3.823882 3.667147 1.781844 1.798232 0.000000 6.520055 7.665554 11.762712 8.302893 6.151045 10.325626 9.699660 4.686189 3.455851 5.890029 3.924825 7.280201 2.163169 4.979113 5.359180 3.434172 12.409084 12.625107 1.095385 2.186640 10.233107 9.887572 9.866954 10.338848 8.135983 2.483446 6.077232 4.729220 4.735138 4.347861 11.949618 12.516854 13.448745 13.645451 12.746799 12.343335 0.000000 5.152755 8.446913 11.999444 8.387597 5.860040 10.535358 9.853632 5.415038 3.960101 6.181957 3.443364 7.703017 3.440926 6.306214 4.691622 2.165464 12.808186 12.602056 2.189053 1.095034 10.237881 10.328071 10.243279 10.280254 7.921466 4.338386 7.340217 6.268391 6.271461 2.510519 12.554876 12.825435 13.860679 13.671609 12.595474 12.196770 2.512458 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:14,17,18,19,20,13,16,7,6,8,9,11,10,15,12,1,4,5,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:38ClO1NNN2CCC3C3C3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s8;s5s8;s9;s2s4s10;s9;s8;s1s5s11;s11;s3;s3;s13;s16s19;s6;s6;s7;s7;s4;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6021790 0.1325249 0.1120505 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= 10690 LenP2D= 33443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.09D-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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1280.41424448076 -1279.08960716947 1.324637311291 -1280.26184757814 -1.172240408674 -1280.72104079537 -0.459193217224 -1280.75784892578 -0.036808130415 -1280.77583101146 -0.017982085679 -1280.77779280841 -0.001961796945 -1280.77905452315 -0.001261714745 -1280.77928033543 -0.000225812276 -1280.77933996307 -0.000059627646 -1280.77937332872 -0.000033365646 -1280.77937593779 -0.000002609071 -1280.77949275748 -0.000116819691 -1280.77949440186 -0.000001644382 -1280.77949280834 0.000001593526 -1280.77949521058 -0.000002402247 -1280.77949531094 -0.000000100353 -1280.77949531705 -0.000000006115 -1280.77949531716 -0.000000000113 -1280.77949531719 -0.000000000022 -1280.77949532 20 1.275412272772e+03 -6.159837076677e+03 2.025373368579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 7.02D+02 1.68D+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= 2.21D+02 2.73D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.55D-01 1.25D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.66D-04 3.23D-03. 75 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.80D-07 3.84D-05. 14 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.70D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.01D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.876 7.438 218.678 -17.234 -1.180 106.315 529.927 13.180 473.166 -49.675 -0.801 169.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3683.600S 2017-05-24T19:36:22.000+02:00 -100.70926 -18.72833 -14.02756 -14.01611 -13.98495 -10.00859 -9.99960 -9.96449 -9.95131 -9.94807 -9.94666 -9.93393 -9.93274 -9.93233 -9.93048 -9.92382 -9.91249 -9.90738 -9.90510 -9.88954 -9.18823 -7.01376 -7.00063 -6.99990 -0.94166 -0.90531 -0.84061 -0.82690 -0.80615 -0.78528 -0.74233 -0.71542 -0.69803 -0.67687 -0.64336 -0.63192 -0.60586 -0.59810 -0.58180 -0.54133 -0.52937 -0.51200 -0.50407 -0.49855 -0.46357 -0.44564 -0.43112 -0.41854 -0.41356 -0.41019 -0.40801 -0.40106 -0.39604 -0.38505 -0.37373 -0.37025 -0.36399 -0.36237 -0.35469 -0.34089 -0.34033 -0.33723 -0.33041 -0.32426 -0.32093 -0.31786 -0.31490 -0.29420 -0.28953 -0.27835 -0.26469 -0.25808 -0.24715 -0.22121 -0.21112 -0.19720 -0.15523 -0.10287 -0.08893 -0.03355 -0.02740 -0.01463 0.04730 0.07330 0.08332 0.08563 0.09529 0.10860 0.10987 0.11291 0.11325 0.12129 0.12762 0.13163 0.13866 0.14313 0.14830 0.14941 0.15724 0.16734 0.17234 0.17631 0.17988 0.18916 0.19064 0.19233 0.19825 0.20642 0.21057 0.21260 0.22000 0.22251 0.23009 0.23409 0.23948 0.24103 0.26012 0.26210 0.26243 0.26952 0.28029 0.28218 0.29391 0.30123 0.30819 0.32063 0.32103 0.32572 0.33404 0.33981 0.34105 0.34550 0.34989 0.35375 0.35811 0.36293 0.36753 0.36872 0.36917 0.37669 0.38502 0.39494 0.39904 0.40834 0.41301 0.41742 0.42627 0.43479 0.44205 0.45846 0.46274 0.47015 0.47826 0.49378 0.49875 0.51857 0.52546 0.53377 0.55262 0.57349 0.58485 0.60759 0.61087 0.61598 0.62564 0.65241 0.66196 0.67530 0.68011 0.68636 0.69624 0.72289 0.74822 0.76130 0.77871 0.79720 0.82805 0.83447 0.83752 0.84798 0.85480 0.88168 0.90314 0.90678 0.92195 0.93128 0.94341 0.94954 0.96487 0.97348 0.98167 1.00334 1.01600 1.02528 1.03431 1.07298 1.07889 1.08176 1.08766 1.09735 1.12793 1.12947 1.14408 1.15537 1.16700 1.17452 1.19453 1.22534 1.24149 1.25206 1.27195 1.29734 1.31683 1.35781 1.40219 1.44693 1.45890 1.47565 1.52854 1.72614 5.87404 5.91014 5.92814 8.86107 22.26091 22.45489 22.50883 22.52997 22.55026 22.56527 22.57713 22.59656 22.62594 22.63789 22.64479 22.66253 22.68556 22.74318 22.78216 31.49961 31.52572 31.54489 41.57618 217.76923 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 -0.035812 -0.289346 -0.087138 -0.349510 0.025147 -0.332706 -0.387872 0.277686 0.256247 -0.131002 0.475204 0.156618 -0.366475 -0.853535 -0.585187 -0.375163 -0.618170 -0.616484 -0.239570 -0.226816 0.180442 0.249209 0.254611 0.217850 0.349486 0.259147 0.328045 0.227645 0.228591 0.259800 0.234665 0.186788 0.219999 0.226110 0.188718 0.219616 0.235235 0.237927 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 -0.035812 -0.289346 -0.087138 -0.000024 0.025147 0.096945 0.084589 0.277686 0.256247 -0.131002 0.475204 0.156618 -0.107328 -0.069255 -0.585187 -0.115364 0.023283 0.017960 -0.004335 0.011111 0.00000 -1.16131237e+00 8.63884600e-02 5.26675117e-01 3.11876143e+02 7.43790195e+00 2.18677840e+02 -1.72344700e+01 -1.17993115e+00 1.06315430e+02 -17.6149 -5.6130 -4.3155 -0.0003 0.0001 0.0015 9.8675 24.2659 25.3275 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 -10.2774 24.1488 25.2742 61.5880 63.1761 85.3938 119.6025 126.0849 134.0828 171.8976 177.2476 205.1430 212.7331 215.8893 229.8003 263.4096 270.3411 340.0136 345.0687 348.7575 362.1071 365.6766 403.0050 416.2690 427.3212 472.0218 487.0653 505.5930 568.6041 595.2239 598.6486 643.6175 653.4884 694.9621 727.3783 752.3251 757.2049 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