Gaussian 09 GINC-KIMIK2030 CBGUSER 000096760 EM64L-G09RevD.01 29-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 288.2154999999998 0 1 AuxInfo=1/0/N:21,23,17,16,22,20,12,11,19,9,10,8,14,6,5,7,13,15,18,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;;s13;s1s3s7;s11;s12s16;s2s4s13;s13;s14;s14;s19;s20s22;s8;s9;s10;s11;s12;s16;s17;s19;s20;s3;s21;s21;s21;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9777.inp" -scrdir="/scratch/" chk=000096760.chk nprocshared=4 mem=7GB #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 000096760 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 16 16 14 14 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 16 16 17 19 19 20 20 21 21 21 22 22 23 15 18 4 15 33 18 37 6 8 11 9 12 8 10 15 24 10 25 26 16 27 17 28 14 18 19 20 21 17 29 30 22 31 23 32 34 35 36 23 38 39 1.2445 1.2286 1.3752 1.3958 1.0146 1.3818 1.0148 1.4152 1.4045 1.4044 1.4045 1.4044 1.3951 1.3918 1.4542 1.0889 1.3952 1.0881 1.0861 1.3952 1.0881 1.3952 1.0881 1.3798 1.4859 1.381 1.395 1.4942 1.3918 1.0861 1.0861 1.3949 1.0861 1.3949 1.0868 1.0951 1.0949 1.0954 1.3947 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 3 3 18 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 5 5 16 6 6 17 14 14 18 13 13 20 1 1 3 11 11 17 12 12 16 2 2 4 13 13 22 14 14 23 14 14 14 34 34 35 19 19 23 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 15 33 33 18 37 37 8 11 11 9 12 12 10 15 15 7 24 24 10 25 25 9 26 26 16 27 27 17 28 28 18 19 19 20 21 21 3 7 7 17 29 29 16 30 30 4 13 13 22 31 31 23 32 32 34 35 36 35 36 36 23 38 38 22 39 39 119.866 115.9233 124.0509 118.69 117.4434 123.8584 119.2679 119.2745 121.4576 119.2817 119.2794 121.4388 120.0469 120.0038 119.9492 120.6853 119.3726 119.9414 120.6794 120.4962 118.8233 120.0387 122.3263 117.6133 120.6789 120.5572 118.7639 120.681 120.5337 118.7852 120.0977 122.116 117.7863 118.9475 122.1566 118.8958 122.4997 120.6316 116.8638 120.0477 119.9499 120.0024 120.0384 119.9517 120.0099 124.9431 119.3669 115.6846 118.9285 121.4509 119.6206 120.0079 120.9705 119.0215 110.5805 110.4797 111.8292 109.331 107.1403 107.3559 120.0054 120.0008 119.9938 119.9947 120.0187 119.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 15 15 33 33 4 4 33 33 3 3 37 37 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 15 15 8 8 15 15 8 8 10 10 6 6 25 25 5 5 27 27 6 6 28 28 18 18 19 19 14 14 19 19 14 14 18 18 13 13 21 21 13 13 13 20 20 20 11 11 29 29 13 13 31 31 14 14 32 32 19 19 38 38 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 4 4 4 4 15 15 15 15 18 18 18 18 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 18 37 18 37 1 7 1 7 2 13 2 13 9 12 9 12 7 24 7 24 16 27 16 27 10 25 10 25 17 28 17 28 5 24 5 24 9 26 9 26 1 3 1 3 7 26 7 26 17 29 17 29 16 30 16 30 20 21 20 21 2 4 2 4 22 31 22 31 23 32 23 32 34 35 36 34 35 36 12 30 12 30 23 38 23 38 22 39 22 39 20 39 20 39 -152.5692 28.4352 31.8395 -147.1561 0.0038 -179.2001 175.2174 -3.9866 0.0016 -179.1497 178.9282 -0.2231 -0.011 -179.9927 179.9875 0.0059 -0.0094 -179.7201 179.9921 0.2814 0.012 -179.9968 -179.9894 0.0017 0.0116 -179.6072 179.9928 0.374 -0.0228 179.9922 179.996 0.011 0.0295 179.7385 179.9644 -0.3265 -0.0289 178.2361 -179.9638 -1.6988 -26.2201 152.9997 153.7149 -27.0653 0.0083 -178.3371 179.6335 1.288 -0.0134 179.991 179.9953 -0.0003 0.0217 -179.9888 -179.993 -0.0035 179.9405 -0.0605 -0.001 179.9981 90.8596 -89.9387 -89.1965 90.0053 -0.0007 179.9936 -179.9434 0.0508 0.0035 -179.9722 -179.9956 0.0287 -57.9669 63.2101 -177.2762 122.0322 -116.7908 2.7229 -0.0035 -179.993 179.9921 0.0026 -0.0002 179.9972 -179.9945 0.0028 -0.0044 -179.993 179.9718 -0.0168 0.0027 179.9913 -179.9947 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11399 LenP2D= 35946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.40D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00101 0.00448 0.00532 0.01054 0.01687 0.01736 0.01872 0.01899 0.01921 0.01981 0.01997 0.02002 0.02062 0.02087 0.02089 0.02092 0.02093 0.02109 0.02113 0.02151 0.02156 0.02159 0.02160 0.02164 0.02168 0.02176 0.02180 0.02191 0.02212 0.02290 0.02363 0.04616 0.04931 0.07090 0.07205 0.14219 0.15730 0.15821 0.15973 0.15997 0.16000 0.16000 0.16001 0.16002 0.16010 0.16013 0.16038 0.16048 0.16124 0.16195 0.16244 0.21927 0.21999 0.22002 0.22265 0.22338 0.22595 0.22812 0.23549 0.24290 0.24434 0.24563 0.24665 0.24883 0.25246 0.25617 0.26767 0.29900 0.30951 0.33145 0.34094 0.34234 0.34332 0.34376 0.34952 0.35032 0.35038 0.35060 0.35189 0.35263 0.35266 0.35275 0.35302 0.35325 0.35499 0.38724 0.39057 0.41278 0.41875 0.42612 0.43003 0.43736 0.44403 0.45182 0.45352 0.45450 0.45719 0.45790 0.45883 0.46276 0.46602 0.46738 0.47143 0.47576 0.48702 0.49202 0.49745 0.51963 0.84436 0.88077 RFO step: Lambda=-1.32148946D-08. 1 2 0.00051683 0.00000016 0.00000010 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D94 2.41994 2.41992 2.63778 2.61355 1.93718 2.61973 1.93867 2.73963 2.70042 2.71188 2.71169 2.70767 2.64786 2.71903 2.82338 2.07082 2.63229 2.07156 2.07111 2.63902 2.07163 2.64086 2.07201 2.70420 2.82807 2.68790 2.67972 2.86788 2.70650 2.06982 2.07019 2.66267 2.07177 2.66904 2.07156 2.08537 2.08748 2.08524 2.66965 2.06918 2.07043 2.05949 1.96700 2.25541 2.05961 1.97942 2.24041 2.07836 2.07714 2.12768 2.07088 2.07884 2.13346 2.08433 2.04350 2.15536 2.11739 2.10341 2.06239 2.11380 2.07517 2.09421 2.10160 2.11279 2.06872 2.10555 2.07502 2.10261 2.10483 2.07757 2.10079 2.10556 2.09571 2.08157 2.05528 2.14242 2.08545 2.07560 2.16139 2.04619 2.09938 2.09783 2.08598 2.10063 2.09683 2.08573 2.07249 2.19476 2.01591 2.11288 2.08942 2.08013 2.12906 2.06887 2.08525 1.93632 1.95250 1.92851 1.84522 1.90380 1.89496 2.08162 2.09683 2.10468 2.09167 2.09309 2.09840 -3.09925 -0.04286 -0.00710 3.04928 0.00111 3.13808 -3.08159 0.05538 0.02831 -3.10582 -3.01351 0.13555 0.00314 -3.14088 -3.13926 -0.00009 0.00190 -3.13966 -3.13887 0.00276 -0.00036 3.14154 3.14040 -0.00088 -0.00416 3.13421 3.13994 -0.00487 0.00060 -3.14120 3.13967 -0.00213 -0.00592 3.13564 3.13770 -0.00393 0.00491 -3.12278 -3.13885 0.01664 0.07954 -3.05718 -3.05993 0.08653 0.00017 3.12821 -3.13817 -0.01013 0.00032 -3.14149 -3.14159 -0.00021 -0.00066 3.14123 3.14114 -0.00015 -3.13227 0.01790 -0.01911 3.13106 0.57626 -2.57341 -2.53713 0.59639 0.01535 -3.08402 3.12890 0.02953 0.01053 -3.13072 -3.13935 0.00258 -1.16354 0.89234 3.00583 1.98677 -2.24054 -0.12704 0.00019 3.14149 -3.14119 0.00011 -0.00217 -3.13272 3.09742 -0.03313 0.00234 3.13742 -3.13960 -0.00452 -0.00665 3.14148 3.12385 -0.01121 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00012 0.00020 0.00003 0.00011 0.00050 0.00038 0.00059 0.00047 0.00000 0.00003 -0.00009 -0.00006 -0.00004 -0.00003 -0.00011 -0.00011 0.00019 0.00024 0.00015 0.00027 0.00032 0.00023 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00005 -0.00006 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00005 2.41994 2.41983 2.63781 2.61356 1.93717 2.61976 1.93868 2.73969 2.70041 2.71186 2.71168 2.70765 2.64788 2.71901 2.82338 2.07082 2.63230 2.07156 2.07112 2.63904 2.07163 2.64088 2.07201 2.70418 2.82817 2.68791 2.67972 2.86792 2.70647 2.06982 2.07019 2.66267 2.07177 2.66904 2.07156 2.08535 2.08749 2.08524 2.66965 2.06918 2.07043 2.05946 1.96710 2.25530 2.05962 1.97941 2.24036 2.07836 2.07713 2.12770 2.07086 2.07883 2.13350 2.08432 2.04349 2.15537 2.11740 2.10341 2.06237 2.11382 2.07518 2.09418 2.10160 2.11279 2.06872 2.10557 2.07503 2.10259 2.10484 2.07758 2.10076 2.10556 2.09570 2.08157 2.05530 2.14237 2.08548 2.07556 2.16145 2.04616 2.09937 2.09780 2.08601 2.10064 2.09679 2.08576 2.07247 2.19484 2.01585 2.11287 2.08940 2.08015 2.12905 2.06888 2.08526 1.93635 1.95241 1.92850 1.84529 1.90382 1.89494 2.08163 2.09682 2.10468 2.09168 2.09308 2.09841 -3.09864 -0.04266 -0.00733 3.04866 0.00081 3.13790 -3.08090 0.05618 0.02820 -3.10582 -3.01315 0.13602 0.00315 -3.14087 -3.13925 -0.00009 0.00187 -3.13970 -3.13888 0.00273 -0.00036 3.14154 3.14040 -0.00089 -0.00417 3.13421 3.13994 -0.00487 0.00059 -3.14120 3.13966 -0.00213 -0.00589 3.13568 3.13769 -0.00393 0.00489 -3.12276 -3.13883 0.01671 0.07937 -3.05747 -3.06015 0.08620 0.00018 3.12817 -3.13816 -0.01017 0.00031 -3.14149 -3.14159 -0.00020 -0.00065 3.14123 3.14115 -0.00016 -3.13215 0.01809 -0.01908 3.13116 0.57675 -2.57302 -2.53654 0.59686 0.01534 -3.08399 3.12880 0.02947 0.01049 -3.13076 -3.13946 0.00248 -1.16335 0.89258 3.00598 1.98704 -2.24022 -0.12681 0.00019 3.14150 -3.14119 0.00011 -0.00218 -3.13274 3.09737 -0.03319 0.00236 3.13740 -3.13958 -0.00454 -0.00664 3.14152 3.12387 -0.01116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.002067 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.311262e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 16 16 17 19 19 20 20 21 21 21 22 22 23 15 18 4 15 33 18 37 6 8 11 9 12 8 10 15 24 10 25 26 16 27 17 28 14 18 19 20 21 17 29 30 22 31 23 32 34 35 36 23 38 39 1.2806 1.2806 1.3959 1.383 1.0251 1.3863 1.0259 1.4497 1.429 1.4351 1.435 1.4328 1.4012 1.4388 1.4941 1.0958 1.3929 1.0962 1.096 1.3965 1.0963 1.3975 1.0965 1.431 1.4965 1.4224 1.418 1.5176 1.4322 1.0953 1.0955 1.409 1.0963 1.4124 1.0962 1.1035 1.1046 1.1035 1.4127 1.095 1.0956 -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|-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 4 4 15 3 3 18 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 5 5 16 6 6 17 14 14 18 13 13 20 1 1 3 11 11 17 12 12 16 2 2 4 13 13 22 14 14 23 14 14 14 34 34 35 19 19 23 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 15 33 33 18 37 37 8 11 11 9 12 12 10 15 15 7 24 24 10 25 25 9 26 26 16 27 27 17 28 28 18 19 19 20 21 21 3 7 7 17 29 29 16 30 30 4 13 13 22 31 31 23 32 32 34 35 36 35 36 36 23 38 38 22 39 39 118.0003 112.7006 129.2254 118.0068 113.4122 128.3658 119.0813 119.0113 121.9073 118.6527 119.1089 122.2383 119.4231 117.0836 123.4931 121.3174 120.5166 118.166 121.1118 118.8984 119.9896 120.4127 121.0538 118.5289 120.6393 118.8902 120.4706 120.5977 119.0358 120.3665 120.64 120.0751 119.2652 117.759 122.7517 119.4876 118.9229 123.8387 117.2378 120.2854 120.197 119.5176 120.3574 120.1393 119.5033 118.7448 125.7507 115.5029 121.059 119.7147 119.1828 121.9863 118.5375 119.4762 110.9429 111.8701 110.4953 105.7233 109.0799 108.5733 119.2681 120.1396 120.5892 119.844 119.9253 120.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 15 15 33 33 4 4 33 33 3 3 37 37 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 15 15 8 8 15 15 8 8 10 10 6 6 25 25 5 5 27 27 6 6 28 28 18 18 19 19 14 14 19 19 14 14 18 18 13 13 21 21 13 13 13 20 20 20 11 11 29 29 13 13 31 31 14 14 32 32 19 19 38 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 4 4 4 4 15 15 15 15 18 18 18 18 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 18 37 18 37 1 7 1 7 2 13 2 13 9 12 9 12 7 24 7 24 16 27 16 27 10 25 10 25 17 28 17 28 5 24 5 24 9 26 9 26 1 3 1 3 7 26 7 26 17 29 17 29 16 30 16 30 20 21 20 21 2 4 2 4 22 31 22 31 23 32 23 32 34 35 36 34 35 36 12 30 12 30 23 38 23 38 22 39 22 39 20 39 20 -177.5737 -2.4559 -0.407 174.7108 0.0634 179.7987 -176.5619 3.1733 1.6218 -177.9503 -172.6616 7.7664 0.18 -179.9592 -179.8661 -0.0053 0.1086 -179.8893 -179.8439 0.1582 -0.0207 179.9969 179.9318 -0.0506 -0.2386 179.5771 179.9052 -0.2791 0.0344 -179.9774 179.89 -0.1218 -0.3392 179.6587 179.777 -0.225 0.2811 -178.9224 -179.843 0.9535 4.5573 -175.1637 -175.3212 4.9578 0.0097 179.2331 -179.8039 -0.5806 0.0182 -179.9938 -179.9997 -0.0118 -0.0376 179.9792 179.9743 -0.0088 -179.4659 1.0254 -1.095 179.3962 33.017 -147.4453 -145.3669 34.1707 0.8794 -176.7012 179.2726 1.6921 0.6031 -179.3773 -179.8715 0.1481 -66.666 51.1272 172.2216 113.8334 -128.3733 -7.279 0.0112 179.9944 -179.9769 0.0064 -0.1244 -179.4915 177.4688 -1.8983 0.1338 179.7608 -179.8859 -0.259 -0.3808 179.9934 178.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13247 0.85924 0.96941 0.85453 1.30598 1.04822 1.04331 0.45210 0.23017 0.37096 1.13247 0.85922 0.97308 0.83992 1.31278 1.05951 1.02996 0.44299 0.20884 0.36877 1.15909 0.83118 0.82479 0.71396 0.88407 1.04060 1.19204 0.10084 0.17402 0.43124 1.15913 0.83116 0.83190 0.68638 0.88088 1.02747 1.20473 0.06812 0.14642 0.46401 1.17427 0.81375 0.75941 0.38243 0.94283 0.92680 0.78358 -0.09856 -0.27704 0.19486 1.17428 0.81378 0.76158 0.37973 0.94258 0.92739 0.77896 -0.07994 -0.28947 0.18621 1.17425 0.81386 0.75600 0.40431 0.91723 0.93440 0.80685 -0.08800 -0.27008 0.21186 1.17433 0.81385 0.75138 0.59850 0.92555 0.95596 0.74747 0.14424 0.23702 0.22021 1.17434 0.81395 0.75174 0.55177 0.92832 0.94113 0.76057 0.10181 0.18088 0.23936 1.17431 0.81398 0.74772 0.56754 0.94512 0.92631 0.77345 0.17109 0.06756 0.23984 1.17435 0.81398 0.75413 0.54200 0.92812 0.94244 0.75954 0.07348 0.19501 0.23925 1.17435 0.81399 0.75350 0.53903 0.92412 0.94327 0.76364 0.05716 0.20416 0.24305 1.17422 0.81378 0.75513 0.37505 0.89924 0.82755 0.94032 -0.06077 0.16407 -0.10443 1.17434 0.81385 0.75917 0.37236 0.91265 0.78658 0.91325 -0.06448 0.14720 -0.10351 1.17442 0.81393 0.79000 0.20810 0.91544 0.85383 0.76668 0.09159 0.07236 0.16278 1.17437 0.81410 0.75581 0.51526 0.94031 0.92895 0.75907 0.08588 0.03439 0.23699 1.17438 0.81410 0.75629 0.51719 0.94845 0.92241 0.75568 0.13825 -0.01661 0.23249 1.17440 0.81389 0.78838 0.26254 0.91974 0.86182 0.75803 0.10888 0.06158 0.17420 1.17434 0.81399 0.75421 0.52272 0.91456 0.79136 0.93604 0.10057 0.23205 0.15627 1.17436 0.81400 0.75463 0.52090 0.90827 0.79155 0.93361 0.11049 0.23579 0.18106 1.17413 0.81427 0.72346 0.72471 0.93430 0.94117 0.88586 0.22976 0.23068 0.16157 1.17437 0.81413 0.75544 0.50383 0.90591 0.78630 0.93628 0.03464 0.20036 0.12754 1.17439 0.81411 0.75751 0.50848 0.92511 0.78095 0.91755 0.16341 0.21504 -0.02667 0.51385 0.20596 0.51923 0.23540 0.52089 0.23380 0.51926 0.23161 0.51958 0.23453 0.51992 0.24195 0.52004 0.24218 0.51986 0.22465 0.52063 0.23364 0.48721 0.16336 0.51066 0.23395 0.51165 0.24714 0.51483 0.25591 0.48252 0.16094 0.52034 0.24294 0.52039 0.24396 -1.4499 0.2522 1.4808 2.0878 -102.1985 -136.8881 -130.5292 12.0225 -0.4726 1.8463 21.0068 -13.6828 -7.3239 12.0225 -0.4726 1.8463 -74.0728 -1.1700 7.7564 -69.5895 55.4503 9.7799 51.5190 -1.9631 6.2626 -17.2022 -13341.6766 -946.6759 -635.2940 277.4127 3.5348 16.1931 21.8634 48.5729 -14.6797 -2682.8552 -2669.2099 -276.2836 14.3450 -2.4544 -9.3483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,16,22,20,12,11,19,9,10,8,14,6,5,7,13,15,18,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;;s13;s1s3s7;s11;s12s16;s2s4s13;s13;s14;s14;s19;s20s22;s8;s9;s10;s11;s12;s16;s17;s19;s20;s3;s21;s21;s21;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766677 0.000000 2.294722 2.660065 0.000000 2.660022 2.295461 1.395853 0.000000 4.281163 7.360444 4.920827 6.160693 0.000000 5.149920 7.296936 5.171205 6.531438 1.449749 0.000000 2.450094 4.937806 2.456927 3.737401 2.467158 2.862814 0.000000 2.852522 6.285451 3.710918 4.850636 1.429002 2.481474 1.401186 0.000000 4.906504 6.127669 4.314390 5.709985 2.481117 1.434966 2.457594 2.832402 0.000000 3.757976 4.845894 2.923111 4.318468 2.850985 2.462735 1.438847 2.452434 1.392947 0.000000 5.179236 8.714593 6.197754 7.352434 1.435064 2.485795 3.786215 2.503846 3.788376 4.285824 0.000000 6.546929 8.606310 6.582652 7.952500 2.485125 1.432838 4.295377 3.785081 2.511125 3.781884 2.842766 0.000000 4.911471 2.473639 3.726334 2.438856 8.594396 8.893371 6.155330 7.288304 7.947740 6.565883 9.788500 10.296056 0.000000 6.195788 3.048766 4.878774 3.694077 9.756241 9.971671 7.316018 8.487179 8.952659 7.602232 10.976982 11.347361 1.431001 0.000000 1.280576 4.041219 1.383030 2.381981 3.805755 4.355680 1.494070 2.470191 3.847197 2.583628 4.972310 5.787613 4.819744 6.044523 0.000000 6.539991 9.797353 7.379954 8.602641 2.460148 2.850643 4.927298 3.775237 4.285192 5.125415 1.396509 2.455056 11.039561 12.200357 6.231697 0.000000 7.130807 9.748837 7.545784 8.867309 2.850141 2.458542 5.133062 4.278894 3.782352 4.921230 2.453328 1.397484 11.269623 12.369755 6.576525 1.432217 0.000000 4.044886 1.280564 2.384862 1.386301 7.303862 7.489919 4.840987 6.070916 6.487825 5.117628 8.567568 8.874121 1.496550 2.543676 3.639356 9.761911 9.898755 0.000000 4.851325 3.658664 4.242862 2.883289 8.852870 9.321893 6.501455 7.482351 8.512629 7.124214 9.940246 10.745472 1.422376 2.472035 5.068457 11.248751 11.615638 2.518733 0.000000 7.167656 4.434526 6.118455 4.831383 10.963550 11.265003 8.540386 9.645716 10.291824 8.924659 12.131787 12.658887 2.439030 1.418049 7.192453 13.396350 13.639718 3.822335 2.804466 0.000000 6.819097 2.925457 5.172208 4.276100 9.920635 9.958573 7.519611 8.765412 8.838944 7.573278 11.203355 11.266266 2.588575 1.517618 6.435601 12.339823 12.368491 3.014844 3.882818 2.536269 0.000000 6.066775 4.880453 5.639181 4.265317 10.179610 10.701866 7.866493 8.788840 9.917185 8.528759 11.215303 12.128542 2.465049 2.866675 6.411208 12.546732 12.967566 3.822610 1.409022 2.444696 4.383656 0.000000 7.126195 5.191556 6.445903 5.072277 11.163824 11.602579 8.790906 9.790381 10.730804 9.340573 12.250704 13.022826 2.833565 2.475399 7.360429 13.564932 13.922479 4.329703 2.434640 1.412395 3.851269 1.412720 0.000000 2.473871 6.647706 3.996417 4.900841 2.198458 3.482131 2.147957 1.095828 3.927901 3.437657 2.757617 4.678704 7.285663 8.524827 2.624080 4.147260 4.939042 6.225433 7.311086 9.579442 8.950723 8.535098 9.596292 0.000000 5.877425 6.410442 4.979084 6.357494 3.472233 2.186594 3.452890 3.928611 1.096220 2.160670 4.667964 2.740696 8.447161 9.359408 4.740362 4.925984 4.131425 6.958441 9.117708 10.733647 9.107400 10.526481 11.265599 5.024074 0.000000 4.119106 4.015973 2.635939 3.962640 3.946781 3.444779 2.213230 3.451412 2.144702 1.095985 5.381468 4.653828 5.984938 6.927177 2.845361 6.190194 5.885281 4.497955 6.684250 8.286910 6.791445 8.090423 8.803290 4.348417 2.464384 0.000000 4.992279 8.995863 6.386694 7.401558 2.186624 3.475585 4.128021 2.731762 4.664232 4.922205 1.096260 3.939022 9.804737 11.024830 5.062018 2.169029 3.451582 8.694785 9.830265 12.098531 11.367112 11.036431 12.115588 2.528979 5.621080 6.005121 0.000000 7.305157 8.812571 7.038860 8.432142 3.475957 2.186386 4.935093 4.664001 2.742374 4.129443 3.939224 1.096458 10.689072 11.673366 6.418519 3.452460 2.168965 9.226507 11.234088 13.023159 11.479995 12.634819 13.469793 5.631923 2.514442 4.812390 5.035479 0.000000 7.314673 10.810542 8.340701 9.515427 3.454603 3.945849 5.904544 4.665657 5.380480 6.196499 2.165324 3.440025 11.951975 13.129563 7.135617 1.095302 2.190140 10.716793 12.097041 14.291690 13.311219 13.361073 14.408732 4.856754 6.003478 7.269436 2.503329 4.348526 0.000000 8.226251 10.733642 8.597215 9.932594 3.945558 3.452705 6.204569 5.374372 4.673195 5.899390 3.438571 2.165747 12.323000 13.404890 7.659341 2.190146 1.095499 10.934963 12.690737 14.690064 13.358064 14.048264 14.995105 6.017122 4.839944 6.811186 4.348333 2.501830 2.511367 0.000000 4.139352 3.895142 3.842465 2.606129 8.157485 8.701327 5.891780 6.783082 7.985042 6.619950 9.192343 10.120484 2.184270 3.463031 4.465035 10.509714 10.930778 2.720648 1.096335 3.900120 4.768523 2.166503 3.425082 6.560113 8.655334 6.293076 9.046637 10.660809 11.329995 12.008564 0.000000 8.158198 5.141616 7.024651 5.789486 11.869484 12.119713 9.447322 10.575796 11.106386 9.761371 13.054590 13.495009 3.431149 2.167448 8.137737 14.300259 14.504641 4.705826 3.900676 1.096220 2.712504 3.434995 2.172619 10.538234 11.494073 9.077091 13.043785 13.818124 15.206421 15.542423 4.996280 0.000000 3.269500 2.202410 1.025110 2.025752 5.164819 5.127632 2.767750 4.147274 4.044243 2.698817 6.534328 6.473814 3.942950 4.919758 2.180992 7.598910 7.572557 2.458244 4.705725 6.258633 4.949194 6.100930 6.764571 4.646503 4.509252 2.056998 6.875646 6.776694 8.617011 8.576514 4.449960 7.081638 0.000000 7.047381 2.594855 5.154831 4.431340 9.868319 9.768043 7.466064 8.787267 8.554914 7.337789 11.210424 11.033924 2.957002 2.172135 6.501991 12.288028 12.207125 3.076983 4.274329 3.228998 1.103531 4.895000 4.470505 9.086100 8.714213 6.450751 11.464251 11.160157 13.298060 13.167035 5.053408 3.416536 4.752510 0.000000 6.342663 2.748336 4.709306 3.971897 9.244869 9.281369 6.918597 8.129162 8.200541 6.971282 10.508295 10.568377 2.873748 2.184574 5.911095 11.621161 11.648407 2.900120 4.231944 3.323760 1.104647 4.918031 4.548728 8.335181 8.486789 6.243696 10.685662 10.793336 12.583448 12.627806 4.995251 3.560088 4.471610 1.760315 0.000000 7.821243 4.013691 6.247571 5.326090 10.951026 10.986444 8.572555 9.798967 9.866325 8.621812 12.219987 12.279282 3.486297 2.166443 7.485656 13.353670 13.380895 4.095344 4.636305 2.613656 1.103462 4.859287 4.024372 9.961775 10.108379 7.835915 12.369425 12.476274 14.317497 14.362266 5.614277 2.323829 6.027338 1.797640 1.792869 0.000000 2.215842 3.265395 2.034423 1.025901 6.231695 6.817246 3.955480 4.838235 6.182357 4.820600 7.288406 8.249940 2.726446 4.030308 2.469112 8.608410 9.034864 2.177103 2.728856 4.958861 4.837471 4.003658 4.962631 4.657135 6.946639 4.663227 7.185181 8.839721 9.446799 10.121295 2.269355 5.965160 2.896501 5.157487 4.551023 5.814604 0.000000 6.367119 5.801165 6.257714 4.924237 10.542706 11.160962 8.329056 9.140460 10.467041 9.094971 11.494270 12.584279 3.455305 3.961544 6.867555 12.845080 13.349756 4.693697 2.175686 3.441254 5.478491 1.094961 2.183817 8.789228 11.131295 8.739861 11.235556 13.145389 13.607854 14.434766 2.493601 4.344325 6.817632 5.967750 5.996494 5.932279 4.503951 0.000000 8.091304 6.268362 7.521978 6.140623 12.192186 12.667225 9.842386 10.805506 11.815028 10.423671 13.246673 14.090861 3.929133 3.460813 8.396444 14.575618 14.969038 5.425321 3.431252 2.176973 4.713133 2.180531 1.095625 10.562733 12.358223 9.896281 13.069102 14.552246 15.397614 16.046088 4.334004 2.498387 7.858562 5.344863 5.452667 4.687619 5.968572 2.521559 0.000000 0.9708549 0.0824998 0.0773057 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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11231 LenP2D= 35285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.65D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.825159062102 -991.600973338407 0.224185723695 -992.145138409389 -0.544165070981 -992.243823590846 -0.098685181457 -992.271356120288 -0.027532529442 -992.275144843055 -0.003788722767 -992.275522847379 -0.000378004323 -992.275585346127 -0.000062498749 -992.275596086656 -0.000010740529 -992.275555313084 0.000040773572 -992.275553828302 0.000001484782 -992.275555817127 -0.000001988826 -992.275555814091 0.000000003037 -992.275555897563 -0.000000083473 -992.275555899368 -0.000000001805 -992.275555899465 -0.000000000096 -992.275555899492 -0.000000000027 -992.275555899514 -0.000000000022 -992.275555900 18 9.889345002317e+02 -5.668514153905e+03 2.008767707925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70449857e-01 9.92424856e-02 5.82598966e-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 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021278195 0.037133673 -0.004870915 -0.027485629 -0.056509537 -0.007723389 -0.020863583 0.008142193 -0.000842928 0.011858027 -0.007632102 0.000113357 0.005540082 0.010166849 0.000713466 -0.004140496 -0.012822228 -0.001330828 -0.005707141 0.008490190 0.007671335 0.013456605 0.007318887 0.000014317 0.020598954 -0.010960875 -0.003025900 -0.019205139 -0.033192100 -0.002577163 -0.019478943 0.013307729 0.003321629 -0.022101553 -0.005668104 0.000284037 -0.027514131 0.003676113 0.009559004 0.011444249 0.008764532 -0.027693111 0.006222772 -0.015257087 0.003540772 0.006242217 0.025636956 0.003516031 -0.003727482 -0.025667536 -0.003712207 0.020593427 0.040049076 0.002447783 0.009298252 0.000242758 0.018638372 0.011037332 0.002970537 -0.000608088 -0.002870679 -0.000238407 -0.006904873 0.007517314 -0.000985879 0.013687977 0.011490973 0.004176118 0.001309335 0.003427114 0.003677528 -0.000408056 -0.003286482 -0.004753557 -0.000875535 0.006395926 -0.002338259 -0.001984055 0.003542830 0.004938827 0.000474052 0.001398198 -0.005777416 -0.000995343 -0.004447118 0.004350361 0.000858013 -0.005854915 -0.002532486 -0.000048371 -0.004265031 -0.002394178 0.003973325 0.000742040 0.001337042 -0.006186070 -0.000196388 -0.006103040 0.001118232 -0.005761263 -0.004696871 -0.002233766 -0.008202961 0.001452058 -0.002674874 0.003638315 0.002092994 -0.002473677 0.000025210 0.007330789 -0.000575196 0.003143686 -0.000042650 0.005784334 0.006217216 0.002317100 0.000718973 0.056509537 0.012282866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.307092671374 -992.307128356931 -0.000035685557 -992.307128087660 0.000000269270 -992.307128461087 -0.000000373427 -992.307128509809 -0.000000048721 -992.307128512602 -0.000000002794 -992.307128512707 -0.000000000105 -992.307128512744 -0.000000000037 -992.307128512731 0.000000000013 -992.307128513 9 9.873856949232e+02 -5.607479366739e+03 1.979205344613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746531 -18.744003 -14.076082 -14.075423 -10.015389 -10.015015 -9.933221 -9.930776 -9.930474 -9.929538 -9.928174 -9.925781 -9.921602 -9.920508 -9.918923 -9.918420 -9.917748 -9.917538 -9.917328 -9.916813 -9.916177 -9.912891 -9.887248 -0.995326 -0.951805 -0.906160 -0.808781 -0.798214 -0.781966 -0.758266 -0.714686 -0.708541 -0.699913 -0.686096 -0.666254 -0.630219 -0.610394 -0.600551 -0.575411 -0.572327 -0.554962 -0.547635 -0.530888 -0.494824 -0.492709 -0.475980 -0.471067 -0.452229 -0.433466 -0.427533 -0.419308 -0.414113 -0.408977 -0.395077 -0.384970 -0.382470 -0.378247 -0.376778 -0.374764 -0.367639 -0.363893 -0.362004 -0.349431 -0.340566 -0.337195 -0.321388 -0.316948 -0.314090 -0.311501 -0.302035 -0.301326 -0.282525 -0.265951 -0.239624 -0.235480 -0.229853 -0.227379 -0.214912 -0.207429 -0.198285 -0.093935 -0.075860 -0.066733 -0.046187 -0.025144 -0.010186 0.001039 0.044017 0.060390 0.069972 0.085562 0.096758 0.098726 0.103810 0.108471 0.112224 0.115894 0.122697 0.124559 0.127236 0.130254 0.135253 0.142809 0.152218 0.158607 0.170485 0.173900 0.175773 0.183706 0.188462 0.201198 0.204127 0.207913 0.216131 0.219217 0.225346 0.229314 0.240705 0.247120 0.250034 0.253755 0.255894 0.259807 0.269008 0.275077 0.280314 0.285319 0.286596 0.293835 0.303116 0.310253 0.319524 0.326059 0.329785 0.340229 0.340992 0.346710 0.349979 0.352661 0.355892 0.361056 0.361993 0.368385 0.370500 0.371233 0.377737 0.379368 0.382688 0.389051 0.390984 0.397303 0.398970 0.405277 0.405603 0.410001 0.412460 0.413220 0.425421 0.429270 0.441282 0.442497 0.447443 0.455681 0.456908 0.460784 0.470790 0.495599 0.502350 0.508024 0.515197 0.535040 0.538004 0.548930 0.563693 0.575297 0.577506 0.589219 0.597764 0.609541 0.617954 0.621563 0.630897 0.637044 0.646711 0.669814 0.691363 0.694810 0.710334 0.718511 0.726538 0.745765 0.759278 0.781749 0.789374 0.804179 0.806161 0.816473 0.831205 0.875174 0.890814 0.899397 0.912871 0.919686 0.924591 0.932377 0.943676 0.951980 0.975575 0.981871 0.990114 0.995809 1.000801 1.016184 1.031362 1.052184 1.076258 1.090371 1.111566 1.119475 1.128037 1.142123 1.150291 1.172032 1.185982 1.201239 1.211807 1.238764 1.272364 1.284099 1.291648 1.317575 1.343366 1.370625 1.428531 1.456207 1.464861 1.494281 1.693445 1.711193 22.249581 22.281618 22.450028 22.500335 22.505919 22.558372 22.564889 22.568163 22.583583 22.616296 22.635036 22.664625 22.673973 22.682517 22.685385 22.745867 22.754182 22.775476 22.784638 31.418055 31.505104 41.552440 41.558300 29.117773 29.118023 22.044556 22.044724 15.956169 15.956355 15.953635 15.955514 15.953851 15.953861 15.953231 15.954491 15.954583 15.954140 15.955794 15.955883 15.952860 15.955340 15.954695 15.954789 15.955723 15.954774 15.955623 2.100675 2.520340 2.601593 1.540060 1.697045 1.785374 1.594083 1.610921 1.561629 1.617594 1.702245 1.650413 1.569800 1.656880 1.635416 1.554102 1.526786 1.501962 1.351113 1.594791 1.625144 1.467175 1.211352 1.352919 1.313662 1.399542 1.332717 1.461823 1.349284 1.269933 1.420963 1.348012 1.491788 1.455070 1.124405 1.383012 1.729014 1.097407 1.941862 1.265447 1.337192 1.578537 1.056283 1.425284 1.547383 1.406383 1.228414 1.427327 1.733036 1.209438 1.365663 1.301348 2.095835 1.378631 2.409288 1.316350 1.996715 1.612607 1.603696 1.579148 1.407202 1.501319 1.722330 1.974647 1.817603 1.873564 1.675989 1.776295 1.263736 1.272950 1.376938 2.004205 1.178133 1.175022 1.691818 1.164361 1.215583 1.224130 1.175776 1.227870 1.361749 1.303276 1.270514 1.258982 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2.852623 2.715383 2.647287 2.878995 2.840343 2.783049 2.797224 2.843446 3.012114 2.850317 2.990052 2.823109 2.856970 2.972861 2.953488 2.903270 2.879752 2.981603 3.809132 5.150292 5.139805 57.412516 57.411841 57.408895 57.408291 57.408009 57.401294 57.405041 57.404506 57.403541 57.401257 57.397184 57.393911 57.401134 57.398960 57.397131 57.399866 57.387963 57.382543 57.379393 80.096129 80.050319 105.844673 105.843275 9.873856949232D+02 PT8422.100S 2017-06-29T01:48:47.000+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 39 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266361 -0.227538 -0.351816 -0.300198 0.397675 0.404901 0.339319 -0.568510 -0.443876 -0.426917 -0.422296 -0.416257 0.215843 0.288573 0.150865 -0.245144 -0.242628 0.076538 -0.396113 -0.424667 -0.819919 -0.238814 -0.229872 0.280190 0.245363 0.245308 0.249136 0.245894 0.238130 0.237776 0.255492 0.245731 0.349427 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85921 0.96909 0.87064 1.28676 1.03646 1.05370 0.46758 0.28461 0.36101 1.13251 0.85920 0.96851 0.87935 1.28810 1.04063 1.04766 0.45811 0.29232 0.34499 1.15913 0.83110 0.82791 0.72939 0.88194 1.07474 1.14502 0.09791 0.23853 0.36278 1.15915 0.83111 0.83072 0.71928 0.87954 1.06577 1.15174 0.09568 0.22444 0.37120 1.17435 0.81380 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0.000004746 -0.000002413 0.000003738 -0.000006173 0.000002451 0.000003901 0.000003523 0.000000163 -0.000000065 -0.000004754 0.000000916 -0.000009145 0.000002365 0.000000937 -0.000002879 0.000000226 -0.000017399 0.000009233 -0.000012376 0.000002257 0.000006879 -0.000003219 -0.000001320 0.000011758 0.000003817 0.000000778 0.000006148 -0.000000141 -0.000001187 0.000002955 0.000002961 -0.000001110 -0.000006525 0.000004433 0.000001691 -0.000006701 0.000003655 288.2154999999998 AuxInfo=1/0/N:21,23,17,16,22,20,12,11,19,9,10,8,14,6,5,7,13,15,18,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;;s13;s1s3s7;s11;s12s16;s2s4s13;s13;s14;s14;s19;s20s22;s8;s9;s10;s11;s12;s16;s17;s19;s20;s3;s21;s21;s21;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000096760 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:21,23,17,16,22,20,12,11,19,9,10,8,14,6,5,7,13,15,18,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;;s13;s1s3s7;s11;s12s16;s2s4s13;s13;s14;s14;s19;s20s22;s8;s9;s10;s11;s12;s16;s17;s19;s20;s3;s21;s21;s21;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10945.inp" -scrdir="/scratch/" chk=000096760-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 000096760 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 16 16 14 14 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000033 0.096235 0.027712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.740785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.5811532186 262 616 262 80 80 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,16,22,20,12,11,19,9,10,8,14,6,5,7,13,15,18,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;;s13;s1s3s7;s11;s12s16;s2s4s13;s13;s14;s14;s19;s20s22;s8;s9;s10;s11;s12;s16;s17;s19;s20;s3;s21;s21;s21;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766677 0.000000 2.294722 2.660065 0.000000 2.660021 2.295462 1.395854 0.000000 4.281163 7.360444 4.920827 6.160693 0.000000 5.149920 7.296936 5.171205 6.531438 1.449749 0.000000 2.450095 4.937806 2.456927 3.737401 2.467158 2.862813 0.000000 2.852523 6.285452 3.710918 4.850636 1.429001 2.481473 1.401186 0.000000 4.906504 6.127669 4.314389 5.709985 2.481118 1.434966 2.457594 2.832402 0.000000 3.757976 4.845894 2.923111 4.318468 2.850985 2.462734 1.438847 2.452434 1.392947 0.000000 5.179237 8.714594 6.197754 7.352435 1.435064 2.485795 3.786215 2.503846 3.788377 4.285825 0.000000 6.546929 8.606310 6.582651 7.952500 2.485125 1.432838 4.295376 3.785081 2.511125 3.781883 2.842766 0.000000 4.911470 2.473639 3.726334 2.438856 8.594397 8.893371 6.155331 7.288304 7.947740 6.565883 9.788500 10.296056 0.000000 6.195787 3.048766 4.878774 3.694077 9.756241 9.971671 7.316018 8.487180 8.952659 7.602232 10.976982 11.347361 1.431002 0.000000 1.280577 4.041219 1.383030 2.381981 3.805755 4.355680 1.494071 2.470191 3.847197 2.583629 4.972311 5.787613 4.819744 6.044523 0.000000 6.539991 9.797353 7.379954 8.602641 2.460147 2.850643 4.927298 3.775236 4.285192 5.125414 1.396509 2.455055 11.039561 12.200357 6.231697 0.000000 7.130808 9.748837 7.545784 8.867310 2.850141 2.458542 5.133062 4.278893 3.782352 4.921231 2.453328 1.397485 11.269623 12.369755 6.576525 1.432217 0.000000 4.044887 1.280564 2.384862 1.386302 7.303863 7.489919 4.840988 6.070916 6.487825 5.117628 8.567569 8.874121 1.496550 2.543676 3.639356 9.761911 9.898755 0.000000 4.851325 3.658664 4.242862 2.883289 8.852870 9.321893 6.501455 7.482351 8.512629 7.124214 9.940247 10.745472 1.422375 2.472035 5.068457 11.248751 11.615638 2.518733 0.000000 7.167656 4.434526 6.118456 4.831383 10.963550 11.265002 8.540386 9.645717 10.291824 8.924659 12.131787 12.658887 2.439030 1.418049 7.192453 13.396349 13.639718 3.822335 2.804465 0.000000 6.819098 2.925457 5.172209 4.276101 9.920636 9.958573 7.519611 8.765413 8.838944 7.573278 11.203356 11.266266 2.588576 1.517619 6.435601 12.339823 12.368492 3.014844 3.882818 2.536270 0.000000 6.066774 4.880453 5.639182 4.265317 10.179610 10.701866 7.866494 8.788841 9.917184 8.528759 11.215303 12.128541 2.465049 2.866676 6.411208 12.546731 12.967566 3.822611 1.409022 2.444696 4.383657 0.000000 7.126195 5.191556 6.445904 5.072277 11.163824 11.602579 8.790906 9.790381 10.730805 9.340574 12.250705 13.022826 2.833564 2.475400 7.360429 13.564932 13.922479 4.329704 2.434640 1.412395 3.851269 1.412720 0.000000 2.473872 6.647706 3.996417 4.900841 2.198458 3.482131 2.147957 1.095829 3.927901 3.437658 2.757617 4.678704 7.285663 8.524827 2.624080 4.147260 4.939042 6.225433 7.311086 9.579442 8.950723 8.535098 9.596292 0.000000 5.877426 6.410443 4.979084 6.357495 3.472233 2.186594 3.452890 3.928611 1.096220 2.160670 4.667965 2.740696 8.447161 9.359408 4.740362 4.925984 4.131425 6.958441 9.117708 10.733647 9.107400 10.526481 11.265600 5.024074 0.000000 4.119106 4.015974 2.635938 3.962640 3.946781 3.444779 2.213229 3.451412 2.144702 1.095985 5.381469 4.653827 5.984939 6.927177 2.845361 6.190193 5.885281 4.497955 6.684250 8.286910 6.791446 8.090423 8.803291 4.348417 2.464384 0.000000 4.992280 8.995864 6.386695 7.401559 2.186624 3.475585 4.128022 2.731762 4.664232 4.922206 1.096260 3.939022 9.804738 11.024830 5.062018 2.169029 3.451582 8.694786 9.830265 12.098531 11.367113 11.036431 12.115589 2.528980 5.621081 6.005121 0.000000 7.305157 8.812571 7.038860 8.432141 3.475957 2.186385 4.935092 4.664000 2.742374 4.129442 3.939224 1.096458 10.689072 11.673366 6.418518 3.452459 2.168965 9.226507 11.234087 13.023158 11.479995 12.634819 13.469793 5.631923 2.514442 4.812390 5.035479 0.000000 7.314674 10.810542 8.340701 9.515427 3.454602 3.945850 5.904544 4.665657 5.380480 6.196499 2.165323 3.440025 11.951975 13.129563 7.135617 1.095302 2.190140 10.716794 12.097041 14.291690 13.311219 13.361073 14.408733 4.856754 6.003478 7.269436 2.503329 4.348525 0.000000 8.226252 10.733642 8.597215 9.932594 3.945557 3.452705 6.204569 5.374372 4.673195 5.899390 3.438571 2.165748 12.323000 13.404889 7.659341 2.190146 1.095498 10.934964 12.690737 14.690064 13.358064 14.048263 14.995105 6.017122 4.839944 6.811186 4.348333 2.501830 2.511367 0.000000 4.139352 3.895142 3.842466 2.606129 8.157485 8.701327 5.891780 6.783083 7.985043 6.619951 9.192344 10.120484 2.184269 3.463031 4.465036 10.509714 10.930779 2.720649 1.096335 3.900120 4.768524 2.166502 3.425082 6.560114 8.655335 6.293077 9.046638 10.660809 11.329995 12.008564 0.000000 8.158198 5.141616 7.024651 5.789486 11.869485 12.119713 9.447322 10.575797 11.106386 9.761371 13.054590 13.495009 3.431149 2.167448 8.137737 14.300259 14.504642 4.705825 3.900675 1.096220 2.712504 3.434995 2.172619 10.538234 11.494074 9.077091 13.043785 13.818123 15.206421 15.542423 4.996280 0.000000 3.269501 2.202410 1.025110 2.025752 5.164820 5.127632 2.767750 4.147275 4.044243 2.698817 6.534328 6.473813 3.942950 4.919758 2.180993 7.598910 7.572557 2.458244 4.705725 6.258633 4.949194 6.100930 6.764572 4.646503 4.509252 2.056998 6.875647 6.776694 8.617011 8.576514 4.449960 7.081638 0.000000 7.047380 2.594854 5.154830 4.431340 9.868319 9.768043 7.466063 8.787267 8.554913 7.337789 11.210424 11.033923 2.957002 2.172135 6.501990 12.288027 12.207124 3.076981 4.274329 3.228998 1.103531 4.895000 4.470505 9.086100 8.714212 6.450751 11.464251 11.160156 13.298059 13.167034 5.053408 3.416536 4.752509 0.000000 6.342663 2.748335 4.709306 3.971897 9.244869 9.281369 6.918597 8.129162 8.200540 6.971282 10.508296 10.568376 2.873749 2.184574 5.911095 11.621160 11.648407 2.900120 4.231945 3.323761 1.104647 4.918032 4.548729 8.335181 8.486789 6.243696 10.685663 10.793335 12.583448 12.627805 4.995251 3.560089 4.471609 1.760315 0.000000 7.821243 4.013691 6.247571 5.326090 10.951027 10.986444 8.572555 9.798967 9.866325 8.621812 12.219987 12.279281 3.486297 2.166443 7.485656 13.353670 13.380895 4.095344 4.636304 2.613656 1.103462 4.859287 4.024372 9.961775 10.108379 7.835915 12.369425 12.476274 14.317497 14.362266 5.614277 2.323829 6.027338 1.797641 1.792870 0.000000 2.215842 3.265395 2.034424 1.025901 6.231696 6.817246 3.955481 4.838236 6.182357 4.820601 7.288407 8.249941 2.726445 4.030308 2.469113 8.608410 9.034865 2.177103 2.728856 4.958861 4.837471 4.003657 4.962631 4.657135 6.946640 4.663228 7.185182 8.839721 9.446799 10.121295 2.269355 5.965160 2.896502 5.157487 4.551023 5.814604 0.000000 6.367119 5.801165 6.257715 4.924237 10.542706 11.160962 8.329056 9.140460 10.467041 9.094971 11.494270 12.584279 3.455304 3.961544 6.867554 12.845080 13.349756 4.693697 2.175686 3.441253 5.478491 1.094960 2.183817 8.789228 11.131295 8.739861 11.235556 13.145388 13.607854 14.434766 2.493601 4.344325 6.817632 5.967750 5.996495 5.932278 4.503950 0.000000 8.091304 6.268361 7.521979 6.140624 12.192186 12.667225 9.842386 10.805507 11.815028 10.423671 13.246674 14.090861 3.929133 3.460813 8.396444 14.575618 14.969039 5.425321 3.431253 2.176973 4.713134 2.180532 1.095625 10.562733 12.358224 9.896281 13.069103 14.552245 15.397614 16.046089 4.334004 2.498386 7.858562 5.344863 5.452668 4.687618 5.968572 2.521560 0.000000 C19H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,16,22,20,12,11,19,9,10,8,14,6,5,7,13,15,18,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;;s13;s1s3s7;s11;s12s16;s2s4s13;s13;s14;s14;s19;s20s22;s8;s9;s10;s11;s12;s16;s17;s19;s20;s3;s21;s21;s21;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9708547 0.0824998 0.0773056 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= 14535 NPrTT= 75222 LenC2= 11231 LenP2D= 35285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.65D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.873854859821 -991.572671208393 0.301183651428 -992.193183305121 -0.620512096728 -992.291853698572 -0.098670393451 -992.302090635610 -0.010236937038 -992.306616776100 -0.004526140490 -992.307082434096 -0.000465657996 -992.307131117681 -0.000048683585 -992.307140877413 -0.000009759732 -992.307151076239 -0.000010198826 -992.307150467708 0.000000608530 -992.307151361834 -0.000000894125 -992.307151392855 -0.000000031021 -992.307151434942 -0.000000042087 -992.307151436449 -0.000000001507 -992.307151436520 -0.000000000070 -992.307151436550 -0.000000000030 -992.307151436547 0.000000000002 -992.307151437 18 9.873855360067e+02 -5.607478708988e+03 1.979204868326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629172. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.12D+03 1.91D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.38D+02 3.07D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 9.19D-01 9.91D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.43D-04 2.11D-03. 88 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.10D-07 3.57D-05. 17 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.41D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.58D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.436 4.125 223.158 -2.203 -4.677 106.803 751.257 28.898 526.286 -7.390 -30.108 178.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3255.500S 2017-06-29T02:02:47.000+02:00 -18.74655 -18.74401 -14.07608 -14.07542 -10.01539 -10.01502 -9.93322 -9.93078 -9.93048 -9.92954 -9.92817 -9.92578 -9.92161 -9.92051 -9.91892 -9.91843 -9.91775 -9.91754 -9.91733 -9.91682 -9.91619 -9.91290 -9.88725 -0.99533 -0.95181 -0.90616 -0.80878 -0.79822 -0.78197 -0.75826 -0.71469 -0.70854 -0.69991 -0.68610 -0.66626 -0.63022 -0.61040 -0.60055 -0.57541 -0.57233 -0.55497 -0.54763 -0.53089 -0.49483 -0.49271 -0.47598 -0.47107 -0.45223 -0.43347 -0.42754 -0.41931 -0.41411 -0.40898 -0.39508 -0.38498 -0.38247 -0.37825 -0.37678 -0.37477 -0.36764 -0.36389 -0.36201 -0.34943 -0.34057 -0.33720 -0.32140 -0.31695 -0.31409 -0.31150 -0.30204 -0.30133 -0.28253 -0.26596 -0.23963 -0.23548 -0.22986 -0.22738 -0.21492 -0.20743 -0.19829 -0.09394 -0.07586 -0.06674 -0.04619 -0.02515 -0.01019 0.00104 0.04401 0.06038 0.06997 0.08556 0.09674 0.09872 0.10380 0.10847 0.11222 0.11589 0.12268 0.12456 0.12723 0.13024 0.13525 0.14280 0.15221 0.15859 0.17048 0.17388 0.17576 0.18369 0.18845 0.20117 0.20412 0.20791 0.21611 0.21920 0.22534 0.22931 0.24067 0.24710 0.24997 0.25373 0.25588 0.25979 0.26897 0.27501 0.28028 0.28530 0.28656 0.29380 0.30310 0.31023 0.31948 0.32607 0.32979 0.34022 0.34098 0.34671 0.34996 0.35265 0.35588 0.36105 0.36199 0.36839 0.37048 0.37124 0.37770 0.37934 0.38270 0.38905 0.39095 0.39731 0.39894 0.40528 0.40561 0.40998 0.41244 0.41322 0.42543 0.42927 0.44129 0.44246 0.44743 0.45569 0.45691 0.46077 0.47078 0.49558 0.50230 0.50803 0.51520 0.53504 0.53803 0.54889 0.56372 0.57530 0.57751 0.58921 0.59778 0.60950 0.61795 0.62158 0.63090 0.63704 0.64671 0.66982 0.69136 0.69483 0.71034 0.71852 0.72655 0.74578 0.75929 0.78175 0.78939 0.80417 0.80617 0.81645 0.83121 0.87517 0.89080 0.89938 0.91287 0.91968 0.92458 0.93238 0.94367 0.95191 0.97553 0.98187 0.99011 0.99576 1.00078 1.01619 1.03136 1.05215 1.07623 1.09037 1.11156 1.11946 1.12803 1.14208 1.15020 1.17200 1.18599 1.20126 1.21181 1.23871 1.27232 1.28405 1.29164 1.31755 1.34335 1.37058 1.42852 1.45620 1.46486 1.49429 1.69343 1.71118 22.24958 22.28161 22.45002 22.50033 22.50592 22.55837 22.56488 22.56816 22.58358 22.61629 22.63503 22.66462 22.67397 22.68251 22.68538 22.74587 22.75418 22.77547 22.78464 31.41806 31.50511 41.55243 41.55829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.321533 -0.311294 -0.348349 -0.328654 0.371059 0.394912 0.299284 -0.549341 -0.434853 -0.359686 -0.407143 -0.406174 0.170750 0.322232 0.188269 -0.238696 -0.235282 0.155332 -0.369818 -0.403960 -0.785312 -0.248128 -0.219240 0.283795 0.240665 0.211791 0.246583 0.241765 0.232120 0.231263 0.246601 0.235463 0.354443 0.264954 0.234046 0.211989 0.362648 0.235239 0.232258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.321533 -0.311294 0.006095 0.033994 0.371059 0.394912 0.299284 -0.265546 -0.194189 -0.147894 -0.160560 -0.164409 0.170750 0.322232 0.188269 -0.006576 -0.004019 0.155332 -0.123217 -0.168497 -0.074323 -0.012889 0.013018 0.00000 -2.45547855e-01 1.18322260e-01 6.61251265e-02 4.56436133e+02 4.12500957e+00 2.23157680e+02 -2.20320166e+00 -4.67689856e+00 1.06802980e+02 -4.5738 -2.8122 -0.0007 0.0004 0.0007 4.4494 13.0815 26.6158 34.7947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3517 26.5481 34.7712 40.4931 88.3703 96.7560 108.6485 127.7001 151.6592 164.4921 178.4307 191.9567 226.1466 250.1216 307.3645 312.7936 334.2389 361.6448 377.3473 394.9015 421.9793 461.7783 480.3451 494.6254 499.5770 512.8950 530.9497 552.7497 582.6935 588.6023 608.5981 631.6037 635.6266 656.4081 689.9085 710.4400 739.7448 759.6888 763.0472 767.9184 781.4139 791.4420 793.5319 823.0893 851.4069 878.4765 882.4012 918.6134 948.1621 953.7889 956.4357 963.5844 979.8118 994.2789 994.9477 997.1265 1022.3997 1038.1952 1048.1150 1052.2662 1085.6158 1130.4790 1139.7030 1169.4163 1175.5756 1178.9443 1190.5490 1206.0388 1222.0098 1234.9506 1252.0578 1275.0756 1284.9989 1296.4029 1353.8814 1371.1660 1400.3910 1405.9528 1414.4061 1422.6078 1424.4903 1436.3080 1456.0884 1467.0941 1472.1533 1484.1538 1507.0149 1522.1856 1531.0159 1566.1989 1582.7244 1589.1505 1604.2940 1612.8782 1640.1343 2992.4340 3077.6926 3093.9431 3122.7937 3124.1833 3124.3762 3129.7523 3130.5409 3144.6317 3145.3735 3146.6811 3148.1979 3164.7693 3165.7446 3491.6826 3505.9153 4.7557 5.3784 6.0609 5.5190 5.2973 5.8480 7.9310 1.2047 3.0183 5.8969 3.5997 4.6704 4.1795 4.9882 7.7376 5.4242 6.4436 4.9028 4.7542 3.1257 3.5395 3.3101 2.6599 3.6841 3.9617 6.7596 4.7825 5.4892 1.8060 3.4319 1.1371 6.5157 2.8152 5.9807 3.8484 2.4721 1.7745 4.8036 5.7271 1.5575 2.0014 2.6851 5.5182 1.4608 6.0048 1.3066 1.5550 5.1366 1.3976 3.6854 1.4380 1.4804 1.4431 1.3395 1.5928 1.3562 2.3329 3.3588 1.6508 2.1845 2.3837 1.7141 1.6218 1.3043 1.1254 1.0718 2.1223 2.2815 2.0643 2.2332 1.6760 1.7360 1.5065 2.1506 1.8973 6.3825 2.9420 1.3045 5.1192 1.8916 2.7916 4.4562 1.0787 2.5339 1.2173 2.4368 3.8438 2.6131 6.9025 6.1509 6.9778 6.6721 5.5400 6.2524 6.8476 1.0366 1.0965 1.1008 1.0864 1.0859 1.0858 1.0894 1.0889 1.0944 1.0939 1.0950 1.0950 1.1005 1.1008 1.0791 1.0791 0.0004 0.0022 0.0043 0.0053 0.0244 0.0323 0.0552 0.0116 0.0409 0.0940 0.0675 0.1014 0.1259 0.1839 0.4307 0.3127 0.4241 0.3778 0.3989 0.2872 0.3713 0.4159 0.3616 0.5310 0.5826 1.0477 0.7943 0.9881 0.3613 0.7005 0.2481 1.5315 0.6701 1.5183 1.0792 0.7351 0.5721 1.6334 1.9647 0.5411 0.7200 0.9910 2.0473 0.5831 2.5646 0.5941 0.7134 2.5539 0.7403 1.9753 0.7750 0.8098 0.8162 0.7802 0.9290 0.7945 1.4368 2.1330 1.0685 1.4251 1.6552 1.2907 1.2412 1.0509 0.9163 0.8777 1.7724 1.9552 1.8162 2.0066 1.5480 1.6629 1.4656 2.1296 2.0490 7.0700 3.3993 1.5193 6.0339 2.2556 3.3375 5.4163 1.3475 3.2133 1.5543 3.1625 5.1433 3.5673 9.5327 8.8897 10.2986 9.9275 8.4010 9.5830 10.8529 5.4688 6.1195 6.2084 6.2423 6.2450 6.2449 6.2871 6.2873 6.3763 6.3765 6.3883 6.3944 6.4941 6.5000 7.7517 7.8145 0.0833 0.8183 1.9221 0.0920 0.8375 1.5977 7.7731 1.0825 1.7178 2.1775 0.9761 9.0617 21.6175 2.6655 3.2670 0.2496 0.0974 14.7281 6.6739 0.1959 10.7538 6.2959 16.8571 12.5567 9.8272 0.7885 23.1504 8.8652 13.9521 13.5218 165.1857 2.3793 1.1271 13.2239 13.5405 7.4524 40.6110 0.6444 8.2070 59.0732 40.9179 0.2416 3.2024 60.2545 0.4543 0.6828 11.0939 0.0845 6.5465 10.0822 0.2412 3.2601 15.1303 0.0396 0.3886 0.2109 4.3054 6.2004 12.1458 6.6849 5.2122 9.3677 2.9987 5.2503 1.2807 1.5956 26.9384 2.9552 19.3735 5.1701 3.2196 12.1042 7.6492 9.4675 46.1678 40.1638 878.3957 71.8520 135.3102 27.1615 24.1970 18.1346 20.3589 80.8780 63.8090 75.3411 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