Gaussian 09 GINC-KIMIK2022 CBGUSER 000053612 EM64L-G09RevD.01 22-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 248.19469999999984 0 1 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1343.inp" -scrdir="/scratch/" chk=000053612.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 000053612 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 7 6 15 16 16 20 5 7 9 8 10 7 21 22 13 14 11 23 12 24 12 25 26 17 27 18 28 20 29 30 19 31 19 32 34 33 1.2459 1.4638 1.3538 1.3546 1.3146 1.3724 1.3966 1.4584 1.395 1.447 1.3964 1.5334 1.095 1.0953 1.3949 1.395 1.3949 1.0864 1.395 1.0877 1.3948 1.086 1.0861 1.3949 1.0875 1.395 1.0875 1.3752 1.0811 1.0816 1.3947 1.086 1.3949 1.0861 1.0861 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 16 5 5 7 4 4 8 2 2 2 7 7 21 1 1 4 5 5 13 4 4 11 5 5 12 9 9 12 10 10 11 8 8 17 8 8 18 2 2 20 2 2 3 13 13 19 14 14 19 17 17 18 3 3 15 2 2 2 3 4 4 4 5 5 5 6 6 6 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 15 16 16 20 7 9 9 8 10 10 7 21 22 21 22 22 4 6 6 13 14 14 11 23 23 12 24 24 12 25 25 11 26 26 17 27 27 18 28 28 20 29 29 3 30 30 19 31 31 19 32 32 18 34 34 15 33 33 125.5689 125.5154 108.9157 104.7627 121.6502 120.1067 118.2431 121.3354 119.7689 118.8957 113.5416 107.5785 106.1696 109.3095 110.7265 109.3828 120.5501 119.8403 119.6096 119.9958 120.0017 120.0024 120.0048 121.936 118.05 120.1204 120.9637 118.9159 120.0012 120.0254 119.9729 119.9979 120.0093 119.9927 120.0018 120.9375 119.0607 119.9867 120.9649 119.0484 104.1033 123.4437 132.4529 111.0605 123.3379 125.6015 120.0022 120.001 119.9968 120.0053 120.0013 119.9934 120.0015 120.0002 119.9983 111.1577 121.2966 127.5456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 6 6 16 16 6 6 15 15 20 20 16 16 7 7 9 9 5 5 9 9 5 5 7 7 4 4 10 10 4 4 8 8 2 2 21 21 22 22 5 5 14 14 5 5 13 13 4 4 23 23 5 5 24 24 9 9 25 25 8 8 27 27 8 8 28 28 2 2 29 29 13 13 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 15 15 15 15 16 16 16 16 16 16 20 20 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 7 21 22 7 21 22 20 29 20 29 3 30 3 30 2 30 15 33 8 10 8 10 1 6 1 6 11 23 11 23 13 14 13 14 12 24 12 24 1 4 1 4 1 4 17 27 17 27 18 28 18 28 12 25 12 25 11 26 11 26 10 26 10 26 19 31 19 31 19 32 19 32 3 33 3 33 18 34 18 34 17 34 17 34 89.9979 -148.9121 -31.8901 -90.0066 31.0834 148.1053 179.9781 -0.1375 -0.018 179.8664 179.9947 0.0982 -0.0092 -179.9058 0.0321 179.9259 -0.0443 -179.959 0.0827 -179.9259 -179.9974 -0.0061 -29.9988 149.918 150.0799 -30.0033 0.0093 178.8879 179.9318 -1.1896 -90.0137 89.9654 89.9948 -90.0261 0.0073 -179.9807 179.9989 0.0109 29.7884 -150.129 -90.3254 89.7572 149.1054 -30.812 179.9862 0.0621 0.0071 -179.917 -179.9844 0.039 -0.0052 -179.9819 -0.0137 179.7401 -178.9354 0.8184 -0.0118 -179.9306 179.9765 0.0577 0.015 179.9338 -179.739 0.1798 -0.0079 -179.9648 179.9176 -0.0393 0.0042 179.9867 179.9813 -0.0362 0.0387 179.9467 -179.8305 0.0775 0.0069 -179.9825 179.9637 -0.0257 -0.005 179.9844 -179.9875 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9920 LenP2D= 32375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.46D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00133 0.00586 0.00743 0.00975 0.01968 0.02037 0.02086 0.02108 0.02142 0.02154 0.02155 0.02156 0.02157 0.02159 0.02162 0.02164 0.02175 0.02179 0.02201 0.02219 0.02282 0.02319 0.02358 0.02392 0.02698 0.03632 0.04603 0.05420 0.06147 0.06465 0.09855 0.13819 0.14896 0.15814 0.15958 0.15991 0.15999 0.16000 0.16000 0.16006 0.16017 0.16082 0.16124 0.16261 0.21353 0.21933 0.22001 0.22051 0.22068 0.22797 0.23104 0.23556 0.24434 0.24629 0.25069 0.25466 0.27019 0.28136 0.30436 0.33441 0.34127 0.34634 0.35091 0.35131 0.35207 0.35260 0.35268 0.35272 0.35279 0.35285 0.35453 0.35739 0.35850 0.35994 0.36564 0.37889 0.39829 0.42155 0.42521 0.42900 0.44529 0.45677 0.46166 0.46262 0.46407 0.46576 0.46723 0.46985 0.47276 0.49169 0.50063 0.51492 0.57920 0.62269 0.83953 RFO step: Lambda=-6.90089305D-08. 1 2 3 0.00167100 0.00000186 0.00000000 0.00000097 0.00000014 0.00000014 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 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 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 2.37481 2.75699 2.65166 2.64510 2.54095 2.65866 2.70884 2.84934 2.68578 2.82475 2.68150 2.92618 2.08437 2.09940 2.68379 2.68229 2.66503 2.07067 2.66754 2.07008 2.66918 2.06899 2.06996 2.66535 2.07313 2.66775 2.07134 2.63792 2.05136 2.05656 2.67292 2.07059 2.67176 2.07039 2.07023 2.05467 2.22238 2.19620 1.86429 1.83598 2.11725 2.08852 2.07135 2.14736 2.06312 2.07121 2.00721 1.89461 1.92860 1.92967 1.84989 1.84720 2.13340 2.11692 2.03226 2.11094 2.10140 2.06954 2.11459 2.09331 2.07355 2.12352 2.06924 2.08996 2.08333 2.09611 2.10368 2.09273 2.09222 2.09813 2.10844 2.08627 2.08814 2.10665 2.08384 2.09209 1.84497 2.13043 2.30633 1.94921 2.14004 2.19390 2.09707 2.09093 2.09516 2.09838 2.08949 2.09529 2.08617 2.09818 2.09884 1.93034 2.11383 2.23896 1.04794 -3.06361 -1.04521 -2.12429 0.04734 2.06574 3.11431 -0.07873 -0.00133 3.08882 -3.11518 0.01865 0.00096 3.13479 -0.00017 -3.13371 -0.00071 -3.13212 -0.21016 2.99101 3.05111 -0.03091 -0.72411 2.38032 2.29895 -0.87980 0.03378 3.11124 -2.99129 0.08618 -0.87801 2.31931 2.20375 -0.88212 0.00663 3.11558 -3.07804 0.03091 -0.32267 2.85570 -2.47576 0.70261 1.81340 -1.29141 -3.10048 0.01328 -0.01362 3.10015 3.10478 -0.07426 0.01760 3.12175 -0.01126 3.11927 -3.08944 0.04109 0.01574 -3.14090 -3.09283 0.03372 -0.01346 -3.13996 3.13924 0.01274 0.00237 3.13562 -3.11137 0.02188 -0.01038 3.12289 -3.11435 0.01892 0.00128 3.13177 -3.08150 0.04899 0.00516 -3.13719 -3.12807 0.01276 -0.00119 3.14117 -3.13443 0.00792 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00008 0.00001 -0.00010 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00002 0.00007 -0.00006 0.00000 -0.00009 0.00010 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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0.00014 0.00000 0.00002 -0.00008 -0.00010 -0.00008 -0.00010 -0.00003 -0.00001 -0.00008 -0.00006 0.00014 0.00012 0.00017 0.00014 0.00007 0.00011 0.00003 0.00008 0.00004 0.00005 0.00002 0.00002 0.00026 -0.00002 -0.00085 -0.00114 -0.00003 -0.00004 -0.00007 -0.00009 -0.00003 -0.00001 -0.00003 -0.00002 2.37474 2.75702 2.65168 2.64517 2.54088 2.65866 2.70871 2.84942 2.68584 2.82474 2.68152 2.92626 2.08444 2.09939 2.68375 2.68231 2.66500 2.07068 2.66751 2.07009 2.66921 2.06899 2.06996 2.66537 2.07313 2.66774 2.07134 2.63792 2.05135 2.05655 2.67290 2.07058 2.67178 2.07039 2.07022 2.05466 2.22259 2.19605 1.86422 1.83590 2.11758 2.08858 2.07096 2.14738 2.06312 2.07121 2.00728 1.89462 1.92873 1.92926 1.85001 1.84730 2.13354 2.11705 2.03200 2.11106 2.10128 2.06954 2.11454 2.09328 2.07362 2.12351 2.06922 2.09000 2.08332 2.09614 2.10367 2.09275 2.09221 2.09812 2.10844 2.08629 2.08812 2.10665 2.08386 2.09207 1.84495 2.13048 2.30635 1.94930 2.13995 2.19391 2.09707 2.09091 2.09518 2.09838 2.08949 2.09529 2.08617 2.09817 2.09885 1.93041 2.11379 2.23893 1.04505 -3.06699 -1.04840 -2.12707 0.04408 2.06267 3.11415 -0.07792 -0.00159 3.08952 -3.11510 0.01860 0.00115 3.13485 -0.00019 -3.13360 -0.00086 -3.13201 -0.20981 2.99110 3.05157 -0.03071 -0.72491 2.37992 2.29807 -0.88028 0.03367 3.11114 -2.99133 0.08614 -0.87814 2.31906 2.20387 -0.88212 0.00649 3.11549 -3.07842 0.03057 -0.32010 2.85788 -2.47292 0.70506 1.81627 -1.28894 -3.10065 0.01315 -0.01367 3.10013 3.10490 -0.07412 0.01760 3.12177 -0.01134 3.11917 -3.08952 0.04099 0.01571 -3.14091 -3.09291 0.03366 -0.01332 -3.13984 3.13941 0.01289 0.00244 3.13573 -3.11133 0.02196 -0.01034 3.12294 -3.11433 0.01894 0.00154 3.13175 -3.08235 0.04785 0.00513 -3.13723 -3.12814 0.01268 -0.00122 3.14115 -3.13446 0.00790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.006847 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.548414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 7 6 15 16 16 20 5 7 9 8 10 7 21 22 13 14 11 23 12 24 12 25 26 17 27 18 28 20 29 30 19 31 19 32 34 33 1.2567 1.4589 1.4032 1.3997 1.3446 1.4069 1.4335 1.5078 1.4213 1.4948 1.419 1.5485 1.103 1.111 1.4202 1.4194 1.4103 1.0957 1.4116 1.0954 1.4125 1.0949 1.0954 1.4104 1.0971 1.4117 1.0961 1.3959 1.0855 1.0883 1.4145 1.0957 1.4138 1.0956 1.0955 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 16 5 5 7 4 4 8 2 2 2 7 7 21 1 1 4 5 5 13 4 4 11 5 5 12 9 9 12 10 10 11 8 8 17 8 8 18 2 2 20 2 2 3 13 13 19 14 14 19 17 17 18 3 3 15 2 2 2 3 4 4 4 5 5 5 6 6 6 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 15 16 16 20 7 9 9 8 10 10 7 21 22 21 22 22 4 6 6 13 14 14 11 23 23 12 24 24 12 25 25 11 26 26 17 27 27 18 28 28 20 29 29 3 30 30 19 31 31 19 32 32 18 34 34 15 33 33 127.333 125.833 106.8158 105.1938 121.3095 119.6635 118.6797 123.0349 118.2081 118.6714 115.0047 108.5534 110.5004 110.5621 105.9911 105.8368 122.2346 121.2907 116.4397 120.9481 120.4012 118.5758 121.1569 119.9378 118.8056 121.669 118.5586 119.7461 119.3662 120.0985 120.5322 119.9046 119.8755 120.2142 120.8049 119.5342 119.6418 120.7021 119.3954 119.8678 105.7088 122.0647 132.1431 111.6815 122.6155 125.7014 120.153 119.8013 120.044 120.2284 119.7188 120.0511 119.5289 120.2166 120.2545 110.6001 121.1136 128.2832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 6 6 16 16 6 6 15 15 20 20 16 16 7 7 9 9 5 5 9 9 5 5 7 7 4 4 10 10 4 4 8 8 2 2 21 21 22 22 5 5 14 14 5 5 13 13 4 4 23 23 5 5 24 24 9 9 25 25 8 8 27 27 8 8 28 28 2 2 29 29 13 13 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 15 15 15 15 16 16 16 16 16 16 20 20 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 7 21 22 7 21 22 20 29 20 29 3 30 3 30 2 30 15 33 8 10 8 10 1 6 1 6 11 23 11 23 13 14 13 14 12 24 12 24 1 4 1 4 1 4 17 27 17 27 18 28 18 28 12 25 12 25 11 26 11 26 10 26 10 26 19 31 19 31 19 32 19 32 3 33 3 33 18 34 18 34 17 34 17 60.0426 -175.532 -59.8859 -121.7131 2.7122 118.3584 178.437 -4.5108 -0.076 176.9761 -178.4865 1.0686 0.0552 179.6103 -0.0098 -179.5484 -0.0404 -179.457 -12.0413 171.3721 174.8155 -1.7711 -41.4887 136.3824 131.7202 -50.4087 1.9352 178.261 -171.3882 4.9377 -50.306 132.8868 126.2655 -50.5416 0.3801 178.5095 -176.3586 1.7708 -18.4878 163.6195 -141.8509 40.2564 103.9002 -73.9925 -177.6446 0.7611 -0.7804 177.6253 177.8905 -4.2549 1.0086 178.8631 -0.6454 178.7208 -177.012 2.3543 0.9018 -179.9601 -177.2058 1.9323 -0.7714 -179.9065 179.8653 0.7301 0.1359 179.6578 -178.2681 1.2538 -0.5946 178.9285 -178.439 1.0841 0.0734 179.437 -176.557 2.8067 0.2955 -179.748 -179.2252 0.7313 -0.0681 179.9755 -179.5896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819279 0.000000 4.241585 2.200640 0.000000 2.350784 3.797034 5.842119 0.000000 2.886682 4.830272 6.731472 1.396606 0.000000 2.409327 1.463833 3.607805 2.586116 3.824849 0.000000 1.245898 2.507440 4.436648 1.458362 2.492957 1.533412 0.000000 2.716907 4.987072 6.559240 2.479189 1.447033 4.346156 2.914387 0.000000 3.538270 4.374020 6.529925 1.394993 2.418894 2.953316 2.449130 3.752758 0.000000 4.259667 6.079514 8.063561 2.415999 1.396406 4.959202 3.764586 2.448811 2.789676 0.000000 4.724897 5.723685 7.895518 2.416134 2.793074 4.323414 3.735828 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0.91539 0.87603 0.86059 0.12661 0.17910 0.09784 1.17428 0.81431 0.77689 0.39262 0.83305 0.86088 0.93508 0.14291 0.18745 0.10857 1.17438 0.81412 0.75625 0.50506 0.77025 0.92695 0.92805 0.23059 0.01441 0.09902 1.17438 0.81411 0.75663 0.50735 0.77030 0.92787 0.92747 0.22352 0.01706 0.10787 1.17438 0.81413 0.75560 0.52147 0.77058 0.94593 0.90853 0.22228 0.14365 -0.01271 1.17432 0.81425 0.76272 0.47263 0.88994 0.87512 0.86925 0.17375 0.21290 0.10039 0.51170 0.23887 0.51398 0.23319 0.52236 0.22957 0.51723 0.21611 0.51971 0.23954 0.51947 0.23724 0.52033 0.24002 0.52007 0.23808 0.51397 0.22516 0.51596 0.22771 0.52077 0.24951 0.52066 0.24814 0.51876 0.22904 0.52054 0.24768 -4.9223 4.6543 -1.7289 6.9914 -135.5747 -100.6188 -109.4474 5.7954 -4.6185 3.5225 -20.3611 14.5949 5.7662 5.7954 -4.6185 3.5225 -180.1643 8.3451 4.4357 -23.8291 49.8694 -23.4114 9.0746 -11.8520 2.3474 25.3349 -5406.5750 -2341.7099 -542.8946 -20.4651 -107.3795 -14.6024 -3.9670 -9.7684 7.2312 -1199.0938 -825.6235 -529.6288 25.3591 -5.8745 30.3513 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 0 248.19469999999984 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854558 0.000000 4.709527 2.271099 0.000000 2.423663 3.878402 6.014690 0.000000 3.037024 5.053506 7.233708 1.433457 0.000000 2.449167 1.458936 3.671609 2.598152 3.812793 0.000000 1.256696 2.536942 4.672865 1.507806 2.564106 1.548469 0.000000 3.053295 5.347156 7.504777 2.573986 1.494791 4.306227 3.043783 0.000000 3.553806 4.368450 6.310592 1.421254 2.468058 3.092603 2.519984 3.858867 0.000000 4.373326 6.300092 8.455123 2.447698 1.418987 4.986666 3.840241 2.506643 2.807870 0.000000 4.752564 5.776337 7.690309 2.466347 2.860893 4.475851 3.824406 4.352745 1.410271 2.444539 0.000000 5.079518 6.610522 8.661438 2.838338 2.471714 5.264076 4.337681 3.819301 2.436722 1.411599 1.412469 0.000000 3.230975 5.005416 7.152146 3.177671 2.536696 4.076152 3.198604 1.420201 4.510640 3.643098 5.212163 4.856969 0.000000 3.859070 6.467733 8.508506 3.729959 2.529133 5.559593 4.171932 1.419407 4.927038 3.079955 5.227256 4.454161 2.441337 0.000000 3.041738 1.403197 2.304336 4.710974 5.652361 2.565240 3.230834 5.586067 5.475295 7.011771 6.874825 7.541231 5.054739 6.554262 0.000000 4.007734 1.399727 1.344615 4.885251 6.185871 2.545337 3.678757 6.638812 5.051778 7.331267 6.417382 7.439419 6.383223 7.739912 2.250468 0.000000 4.119164 5.871864 7.853488 4.544476 3.832730 5.176941 4.374505 2.461295 5.905529 4.831363 6.591044 6.133324 1.410442 2.821710 5.608149 7.270805 0.000000 4.625811 7.158144 9.104220 4.946379 3.828037 6.410078 5.128299 2.460451 6.229763 4.423393 6.603954 5.820870 2.819784 1.411712 6.988096 8.485518 2.443533 0.000000 4.741297 6.900676 8.808346 5.282181 4.342386 6.252745 5.217391 2.848247 6.647748 5.153584 7.194637 6.546327 2.448313 2.449808 6.566597 8.279532 1.414450 1.413837 0.000000 4.213812 2.231194 1.406900 5.915037 6.945930 3.657189 4.443057 6.938318 6.517058 8.276918 7.925820 8.709848 6.442838 7.852944 1.395925 2.186081 6.938591 8.262433 7.845205 0.000000 3.265704 2.090255 3.940031 2.749325 4.112960 1.103001 2.194109 4.915584 2.693270 5.060933 4.017976 5.036502 4.850397 6.193158 3.427055 2.631349 6.062328 7.181936 7.131215 4.286253 0.000000 3.021763 2.120845 4.270684 2.923726 3.889632 1.110957 2.140051 4.201622 3.537933 5.053903 4.801166 5.440398 3.667037 5.546392 2.906390 3.256940 4.707806 6.283459 5.936255 4.089255 1.766253 0.000000 3.789881 3.929068 5.642181 2.185187 3.462179 2.828505 2.719188 4.753059 1.095750 3.902946 2.163032 3.423379 5.249728 5.858002 5.186885 4.344505 6.623189 7.115161 7.449202 6.058581 2.117984 3.454706 0.000000 5.101194 7.210058 9.388618 3.437597 2.167883 5.920741 4.724046 2.682918 3.902788 1.095442 3.435401 2.174177 3.834947 2.839111 7.805293 8.308641 4.799034 4.049368 4.892915 9.108634 6.081220 5.895989 4.998108 0.000000 5.656071 6.374869 8.123738 3.455619 3.955739 5.141290 4.691217 5.447435 2.176292 3.440436 1.094864 2.182904 6.279734 6.298130 7.575862 6.823620 7.666935 7.683096 8.288138 8.523296 4.488468 5.512875 2.487650 4.344589 0.000000 6.146405 7.687442 9.714459 3.933673 3.457854 6.335201 5.432077 4.681368 3.432764 2.175516 2.179934 1.095376 5.749364 5.133578 8.635434 8.476824 6.956816 6.458897 7.268340 9.796268 6.049365 6.484938 4.330537 2.500942 2.519947 0.000000 3.265588 4.405339 6.593538 2.981275 2.749312 3.399179 2.902955 2.180950 4.188713 3.884803 5.009793 4.884486 1.097053 3.436794 4.588954 5.760890 2.173343 3.916506 3.439560 5.978693 4.131604 2.779171 4.797408 4.274454 6.012050 5.823707 0.000000 4.272074 6.987022 8.977112 3.945108 2.735605 6.058369 4.575950 2.177950 4.944003 2.909414 5.039876 4.160359 3.435328 1.096107 7.177881 8.168958 3.917605 2.176139 3.441325 8.423478 6.572088 6.191861 5.904270 2.576296 6.048853 4.712374 4.343926 0.000000 2.756659 2.182801 3.370331 4.609957 5.305169 2.875443 3.167227 4.971499 5.609432 6.713018 6.957471 7.429817 4.310908 5.854498 1.085533 3.284622 4.679911 6.129243 5.604479 2.271675 3.910583 2.985028 5.530673 7.391661 7.774221 8.520603 3.965892 6.572230 0.000000 4.562797 2.187627 2.168001 4.968987 6.360987 2.852915 4.015334 7.033575 4.823197 7.358892 6.098108 7.259160 6.900602 8.179463 3.290865 1.088284 7.920614 9.055672 8.944413 3.246423 2.488224 3.604010 3.944879 8.394612 6.340158 8.239264 6.232123 8.522278 4.278536 0.000000 4.701742 5.996141 7.866835 5.247972 4.708801 5.431637 4.910404 3.450567 6.576069 5.740930 7.343534 6.981359 2.173950 3.917357 5.598213 7.380411 1.095707 3.438208 2.180166 6.875633 6.356910 4.806722 7.199734 5.750820 8.391552 7.820152 2.497666 5.013293 4.631756 8.089616 0.000000 5.465882 8.100684 9.969374 5.855765 4.701873 7.404423 6.063888 3.449209 7.086141 5.126382 7.364719 6.491366 3.915350 2.174119 7.879730 9.398607 3.438281 1.095606 2.179607 9.102306 8.167059 7.338091 7.987566 4.619275 8.418519 7.024633 5.012105 2.500778 7.012112 9.977174 4.346645 0.000000 4.976460 3.295228 2.177720 6.867207 7.812309 4.690460 5.370384 7.663358 7.544146 9.174328 8.949974 9.682358 7.104711 8.476486 2.238629 3.217724 7.423924 8.743306 8.252828 1.087285 5.365976 5.050235 7.118755 9.956170 9.572908 10.772672 6.712657 9.074251 2.798644 4.239025 7.281674 9.524555 0.000000 5.641947 7.695428 9.488224 6.355817 5.437876 7.162277 6.198918 3.943755 7.731516 6.220114 8.289097 7.619713 3.441568 3.443197 7.209625 9.068486 2.181861 2.181713 1.095517 8.424128 8.088179 6.804927 8.511802 5.892299 9.382233 8.310268 4.344202 4.346688 6.185888 9.799004 2.514403 2.514465 8.716161 0.000000 0.4790164 0.2311097 0.1649331 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9771 LenP2D= 31703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.468947114669 -839.563047837604 -0.094100722936 -839.655275223668 -0.092227386064 -838.992370564812 0.662904658856 -839.716957074452 -0.724586509641 -839.766446301744 -0.049489227292 -839.773747775902 -0.007301474158 -839.773995965480 -0.000248189577 -839.774032404240 -0.000036438760 -839.774035945145 -0.000003540905 -839.774019125076 0.000016820069 -839.774018997798 0.000000127278 -839.774019384595 -0.000000386798 -839.774019448604 -0.000000064008 -839.774019468839 -0.000000020235 -839.774019469494 -0.000000000655 -839.774019469616 -0.000000000121 -839.774019469648 -0.000000000032 -839.774019470 18 8.370639225889e+02 -4.796770291053e+03 1.698732180917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93657250e+00 1.83113729e+00 -6.80198871e-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 8 7 7 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 0.010676749 -0.018781795 0.011871995 -0.042875153 0.035088607 0.020832301 0.030170228 -0.019776932 0.007132756 0.009967173 0.014830597 -0.002287569 -0.011066953 0.003235193 0.000484508 0.008821655 -0.001030908 -0.009965843 0.007769817 -0.007258254 0.002568392 -0.000328293 -0.011742051 -0.000306622 -0.002141032 0.017001167 -0.002444707 -0.009116223 0.002245761 -0.002979179 0.001455900 0.013525466 0.001612489 -0.009777025 0.005172798 -0.002848914 0.001949321 -0.001196387 -0.011220817 -0.007076887 -0.004446120 0.010359239 -0.002533399 -0.006395790 -0.031183161 -0.001376334 0.007630623 0.035744678 0.002520795 -0.006510886 -0.008184984 -0.003648265 -0.003105893 0.008743386 0.001057316 -0.013294531 -0.000929811 0.018623936 -0.020049286 -0.026893029 -0.000491596 0.006736333 0.004714266 -0.003566500 0.007597185 -0.001127735 0.006305973 0.001684309 0.001285155 -0.001537153 -0.005771516 -0.000611712 -0.000470675 0.006465737 0.000234382 -0.005613550 0.002935171 -0.001688660 0.000859473 0.005058062 -0.003991960 0.000083338 0.004837429 0.003380872 -0.001539057 0.000412584 -0.002803204 -0.001491851 0.000954730 0.003743567 0.001749415 -0.003307389 -0.005587676 -0.001084107 -0.003082947 0.005674045 0.003131568 -0.002917134 -0.003406550 0.000591396 -0.006743932 0.000080104 0.042875153 0.010926203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.796174385114 -839.796224410228 -0.000050025114 -839.796222248749 0.000002161479 -839.796225005867 -0.000002757119 -839.796225047882 -0.000000042015 -839.796225062261 -0.000000014379 -839.796225062618 -0.000000000357 -839.796225062721 -0.000000000103 -839.796225062725 -0.000000000005 -839.796225063 9 8.356312308217e+02 -4.717577517001e+03 1.659788330035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775793 -14.059911 -13.978558 -10.012325 -9.970564 -9.944704 -9.944527 -9.942976 -9.937382 -9.932765 -9.931164 -9.929308 -9.928033 -9.923449 -9.917367 -9.915814 -9.915167 -9.914880 -9.914657 -9.905811 -0.974763 -0.931811 -0.814281 -0.810549 -0.783769 -0.724929 -0.722018 -0.690319 -0.683867 -0.670715 -0.662260 -0.598492 -0.580106 -0.556307 -0.546103 -0.539314 -0.527014 -0.509945 -0.486734 -0.477472 -0.464222 -0.449249 -0.436983 -0.426256 -0.419544 -0.409037 -0.404710 -0.393166 -0.390056 -0.384709 -0.382047 -0.373843 -0.357608 -0.357418 -0.353335 -0.344640 -0.342458 -0.329787 -0.325297 -0.310701 -0.309046 -0.262178 -0.254015 -0.238695 -0.235010 -0.224812 -0.218626 -0.205502 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2.398231 2.379693 2.660816 2.479323 2.495809 2.502552 2.570543 2.622737 2.703989 2.801572 2.940599 2.805554 2.982267 2.813443 2.880079 2.938343 2.907411 2.885438 2.981209 2.799303 3.074083 2.895365 2.726661 2.671655 2.611069 2.913240 2.660106 2.635937 2.725864 2.937652 3.128896 3.165305 2.696344 2.929598 2.762594 2.782309 3.496115 2.974355 3.422563 3.044479 5.192948 57.411835 57.399241 57.405412 57.399689 57.414393 57.406638 57.403518 57.409505 57.392330 57.398350 57.396413 57.399237 57.397108 57.397364 57.396561 57.382301 57.382790 80.073720 80.070148 105.842652 8.356312308217D+02 PT9785S 2017-05-22T07:37:37.000+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 O N N 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 -0.162772 -0.046747 -0.061176 0.151221 0.225049 -0.500800 0.098525 0.319938 -0.351089 -0.381156 -0.264940 -0.226008 -0.409489 -0.362469 -0.211960 -0.226037 -0.219068 -0.226563 -0.243849 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31.44273 31.51637 41.54186 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77579 -14.05991 -13.97856 -10.01232 -9.97056 -9.94470 -9.94453 -9.94298 -9.93738 -9.93276 -9.93116 -9.92931 -9.92803 -9.92345 -9.91737 -9.91581 -9.91517 -9.91488 -9.91466 -9.90581 -0.97476 -0.93181 -0.81428 -0.81055 -0.78377 -0.72493 -0.72202 -0.69032 -0.68387 -0.67072 -0.66226 -0.59849 -0.58011 -0.55631 -0.54610 -0.53931 -0.52701 -0.50994 -0.48673 -0.47747 -0.46422 -0.44925 -0.43698 -0.42626 -0.41954 -0.40904 -0.40471 -0.39317 -0.39006 -0.38471 -0.38205 -0.37384 -0.35761 -0.35742 -0.35333 -0.34464 -0.34246 -0.32979 -0.32530 -0.31070 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13257 0.85907 0.98052 0.87904 1.31263 1.02342 1.02062 0.41516 0.24025 0.30126 1.15923 0.83108 0.83803 0.65654 0.97842 0.99128 1.11421 0.08156 0.06541 0.38676 1.15987 0.83031 0.89411 0.76223 1.09050 0.92654 0.87614 0.25744 -0.00409 0.30375 1.17434 0.81379 0.74867 0.48258 0.89512 0.91436 0.79669 -0.14423 -0.12641 0.23145 1.17438 0.81373 0.75454 0.48116 0.91633 0.91178 0.75936 -0.14531 -0.11566 0.21334 1.17425 0.81416 0.73077 0.68110 0.79428 0.94509 0.92896 0.04712 0.18547 0.18666 1.17463 0.81367 0.78803 0.41383 0.90995 0.79696 0.74959 0.07466 0.09477 0.11135 1.17435 0.81384 0.75212 0.47019 0.83551 0.89503 0.87111 0.07783 -0.12903 -0.09849 1.17439 0.81399 0.75345 0.55568 0.93992 0.91239 0.75618 0.15743 0.06525 0.24635 1.17439 0.81397 0.75340 0.56264 0.93286 0.92235 0.75641 0.16213 0.06888 0.24145 1.17440 0.81413 0.75467 0.53718 0.90936 0.94098 0.75767 -0.02593 0.14874 0.23653 1.17443 0.81411 0.75769 0.53674 0.93778 0.92104 0.74006 0.09350 0.02016 0.23391 1.17439 0.81396 0.75193 0.55673 0.81797 0.92113 0.87139 0.22956 0.09693 0.16137 1.17439 0.81401 0.75221 0.55915 0.81777 0.91672 0.87697 0.22245 0.06198 0.20628 1.17437 0.81432 0.76441 0.42249 0.91975 0.82965 0.85084 0.03970 0.07961 0.25129 1.17438 0.81438 0.77654 0.39993 0.80566 0.93192 0.84644 0.12218 0.10864 0.22911 1.17441 0.81414 0.75566 0.52099 0.81630 0.91122 0.87727 0.18278 0.00616 0.16261 1.17442 0.81413 0.75528 0.52822 0.81832 0.91775 0.86756 0.19523 0.04984 0.10751 1.17442 0.81416 0.75569 0.53898 0.80969 0.93456 0.85647 0.14986 0.14442 0.06213 1.17438 0.81429 0.76192 0.49526 0.90928 0.86655 0.82612 0.13678 0.09242 0.25155 0.51119 0.24575 0.50478 0.23152 0.51693 0.25641 0.51471 0.22648 0.51479 0.24608 0.51487 0.24815 0.51750 0.25873 0.51568 0.23915 0.50971 0.21533 0.51320 0.23454 0.51592 0.25573 0.51578 0.25580 0.51400 0.23521 0.51560 0.25249 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 O N N 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 -0.164544 -0.102536 -0.096801 0.213622 0.236352 -0.487853 0.072565 0.337533 -0.375020 -0.388475 -0.247742 -0.229414 -0.395351 -0.401937 -0.146431 -0.209189 -0.221535 -0.228245 -0.240392 -0.328557 0.243060 0.263696 0.226661 0.258805 0.239127 0.236980 0.223775 0.245169 0.274959 0.252254 0.228349 0.228421 0.250787 0.231909 0.00000 -2.43878788e+00 6.23352797e-01 -9.17729947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1988 1.5844 -2.3326 6.8100 -139.9229 -95.2576 -118.6670 -5.1476 -9.5311 2.7326 -21.9737 22.6915 -0.7178 -5.1476 -9.5311 2.7326 -265.2400 -9.4009 -5.9701 -24.2315 -45.9393 10.1579 -11.5381 -17.4597 0.7639 1.2662 -6716.6029 -2427.7769 -419.6780 -740.6334 -66.8974 -244.8890 -99.1327 66.8733 -168.0522 -1255.2882 -1060.4901 -547.4546 -104.0472 -14.2781 -87.7182 0 -839.7962251 6.992E-9 2.137E-5 -16.3369359,16.8706085,-0.5336727,-3.8270934,-7.0861644,2.0316387 C01 [X(C17H14N2O1)] -2.4387879 0.6233528 -0.9177299 @ 0.000028384 0.000025051 -0.000004918 -0.000003780 -0.000004239 -0.000046791 0.000005073 0.000030516 0.000000607 -0.000066513 -0.000077608 -0.000010993 0.000013365 0.000032999 0.000004766 0.000008550 0.000025599 -0.000031035 -0.000035141 -0.000003700 0.000025538 0.000024335 -0.000005997 -0.000036205 0.000021262 0.000028783 0.000003506 -0.000007409 0.000003740 0.000002623 0.000019245 -0.000001176 -0.000001712 -0.000004970 -0.000012458 0.000000134 -0.000016837 0.000006441 0.000014931 -0.000005263 0.000004264 0.000007366 -0.000004139 -0.000034490 0.000107439 0.000041513 -0.000033614 0.000015488 -0.000007691 -0.000012291 0.000004295 -0.000002145 0.000007778 0.000007789 0.000008734 0.000000627 -0.000010811 -0.000016045 0.000012448 -0.000040903 -0.000012806 0.000012900 0.000021744 0.000005728 -0.000004123 0.000010841 0.000012314 -0.000005025 -0.000003157 -0.000000013 -0.000001563 -0.000003782 -0.000001886 -0.000000016 0.000003182 -0.000000211 0.000000954 -0.000005169 -0.000001502 -0.000002471 -0.000004420 -0.000003223 -0.000000051 -0.000000727 0.000002373 0.000004410 -0.000043517 -0.000001455 -0.000004373 -0.000001677 0.000003794 0.000001592 0.000001589 -0.000001987 -0.000000349 -0.000002104 -0.000001291 0.000005000 0.000016501 -0.000000360 0.000000438 -0.000000418 248.19469999999984 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000053612 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2806.inp" -scrdir="/scratch/" chk=000053612-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 000053612 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000037 0.080890 0.029643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.789858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.3617272619 228 536 228 69 69 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 34 34 34 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 0 248.19469999999984 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854559 0.000000 4.709527 2.271099 0.000000 2.423663 3.878402 6.014690 0.000000 3.037024 5.053506 7.233708 1.433457 0.000000 2.449168 1.458937 3.671610 2.598151 3.812793 0.000000 1.256696 2.536942 4.672866 1.507806 2.564106 1.548469 0.000000 3.053294 5.347155 7.504776 2.573986 1.494790 4.306226 3.043783 0.000000 3.553807 4.368450 6.310592 1.421254 2.468059 3.092603 2.519985 3.858867 0.000000 4.373326 6.300092 8.455123 2.447697 1.418987 4.986666 3.840241 2.506643 2.807870 0.000000 4.752564 5.776337 7.690310 2.466347 2.860893 4.475850 3.824406 4.352744 1.410271 2.444538 0.000000 5.079518 6.610522 8.661437 2.838338 2.471715 5.264075 4.337681 3.819301 2.436722 1.411599 1.412469 0.000000 3.230975 5.005417 7.152146 3.177671 2.536696 4.076152 3.198604 1.420202 4.510640 3.643098 5.212163 4.856970 0.000000 3.859069 6.467733 8.508505 3.729959 2.529132 5.559592 4.171931 1.419407 4.927038 3.079955 5.227255 4.454161 2.441337 0.000000 3.041738 1.403196 2.304336 4.710974 5.652360 2.565240 3.230834 5.586067 5.475295 7.011770 6.874825 7.541231 5.054740 6.554261 0.000000 4.007735 1.399727 1.344616 4.885251 6.185872 2.545337 3.678757 6.638812 5.051779 7.331267 6.417382 7.439419 6.383224 7.739912 2.250468 0.000000 4.119163 5.871864 7.853488 4.544476 3.832730 5.176940 4.374505 2.461295 5.905529 4.831363 6.591044 6.133325 1.410442 2.821710 5.608149 7.270805 0.000000 4.625811 7.158144 9.104219 4.946378 3.828037 6.410077 5.128299 2.460452 6.229763 4.423394 6.603953 5.820871 2.819783 1.411712 6.988096 8.485518 2.443533 0.000000 4.741297 6.900677 8.808346 5.282181 4.342385 6.252745 5.217391 2.848248 6.647748 5.153585 7.194637 6.546327 2.448313 2.449808 6.566598 8.279533 1.414450 1.413836 0.000000 4.213812 2.231194 1.406900 5.915037 6.945930 3.657190 4.443058 6.938318 6.517058 8.276918 7.925820 8.709848 6.442839 7.852944 1.395926 2.186081 6.938591 8.262433 7.845205 0.000000 3.265704 2.090256 3.940031 2.749325 4.112960 1.103002 2.194110 4.915584 2.693270 5.060932 4.017976 5.036502 4.850397 6.193158 3.427055 2.631349 6.062328 7.181936 7.131215 4.286254 0.000000 3.021763 2.120846 4.270685 2.923726 3.889631 1.110957 2.140051 4.201622 3.537933 5.053903 4.801166 5.440398 3.667037 5.546392 2.906390 3.256941 4.707806 6.283459 5.936254 4.089255 1.766253 0.000000 3.789881 3.929068 5.642182 2.185187 3.462179 2.828505 2.719188 4.753058 1.095750 3.902945 2.163032 3.423378 5.249729 5.858001 5.186885 4.344505 6.623189 7.115161 7.449202 6.058581 2.117984 3.454706 0.000000 5.101193 7.210058 9.388617 3.437597 2.167883 5.920740 4.724046 2.682917 3.902788 1.095442 3.435400 2.174178 3.834946 2.839111 7.805292 8.308641 4.799034 4.049368 4.892914 9.108634 6.081220 5.895989 4.998107 0.000000 5.656072 6.374869 8.123739 3.455619 3.955740 5.141291 4.691217 5.447435 2.176292 3.440436 1.094865 2.182904 6.279735 6.298130 7.575862 6.823620 7.666936 7.683096 8.288138 8.523296 4.488468 5.512875 2.487650 4.344589 0.000000 6.146405 7.687442 9.714459 3.933673 3.457855 6.335201 5.432077 4.681368 3.432764 2.175516 2.179934 1.095376 5.749365 5.133579 8.635434 8.476825 6.956816 6.458897 7.268340 9.796268 6.049365 6.484938 4.330537 2.500943 2.519946 0.000000 3.265589 4.405340 6.593539 2.981275 2.749312 3.399179 2.902955 2.180951 4.188713 3.884803 5.009793 4.884487 1.097053 3.436793 4.588954 5.760891 2.173343 3.916506 3.439560 5.978694 4.131604 2.779171 4.797408 4.274454 6.012050 5.823708 0.000000 4.272074 6.987022 8.977112 3.945108 2.735605 6.058369 4.575951 2.177950 4.944003 2.909414 5.039876 4.160360 3.435328 1.096107 7.177882 8.168959 3.917605 2.176139 3.441325 8.423479 6.572089 6.191861 5.904270 2.576295 6.048853 4.712375 4.343926 0.000000 2.756659 2.182801 3.370331 4.609956 5.305168 2.875442 3.167226 4.971499 5.609432 6.713017 6.957471 7.429816 4.310908 5.854497 1.085533 3.284622 4.679911 6.129243 5.604479 2.271675 3.910582 2.985028 5.530672 7.391660 7.774221 8.520603 3.965892 6.572230 0.000000 4.562797 2.187627 2.168002 4.968986 6.360987 2.852916 4.015334 7.033575 4.823197 7.358892 6.098108 7.259159 6.900602 8.179463 3.290864 1.088284 7.920614 9.055671 8.944413 3.246423 2.488224 3.604010 3.944879 8.394611 6.340158 8.239264 6.232123 8.522278 4.278536 0.000000 4.701742 5.996142 7.866836 5.247972 4.708801 5.431637 4.910404 3.450567 6.576070 5.740931 7.343535 6.981360 2.173950 3.917357 5.598214 7.380412 1.095707 3.438207 2.180166 6.875634 6.356910 4.806722 7.199734 5.750820 8.391553 7.820153 2.497667 5.013294 4.631756 8.089616 0.000000 5.465882 8.100684 9.969375 5.855765 4.701873 7.404422 6.063888 3.449209 7.086141 5.126382 7.364719 6.491367 3.915350 2.174120 7.879730 9.398608 3.438281 1.095606 2.179607 9.102307 8.167059 7.338091 7.987566 4.619275 8.418520 7.024633 5.012105 2.500778 7.012112 9.977174 4.346645 0.000000 4.976461 3.295228 2.177719 6.867207 7.812309 4.690460 5.370384 7.663358 7.544146 9.174328 8.949974 9.682358 7.104711 8.476486 2.238630 3.217724 7.423924 8.743306 8.252829 1.087285 5.365977 5.050236 7.118755 9.956170 9.572908 10.772672 6.712658 9.074252 2.798645 4.239025 7.281674 9.524556 0.000000 5.641946 7.695427 9.488224 6.355817 5.437875 7.162277 6.198917 3.943755 7.731516 6.220115 8.289097 7.619714 3.441567 3.443197 7.209625 9.068486 2.181861 2.181713 1.095517 8.424128 8.088179 6.804926 8.511802 5.892299 9.382233 8.310268 4.344202 4.346688 6.185887 9.799004 2.514403 2.514465 8.716161 0.000000 C17H14N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,17,18,12,11,13,14,10,9,20,15,6,16,8,5,4,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2;s1s4s6;s5;s4;s5;s9;s10s11;s8;s8;s2;s2s3;s13;s14;s17s18;s3s15;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4790164 0.2311097 0.1649331 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= 11026 NPrTT= 57078 LenC2= 9771 LenP2D= 31703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.511393587636 -839.594023843123 -0.082630255486 -839.685360315594 -0.091336472471 -839.099461279841 0.585899035753 -839.750197431789 -0.650736151948 -839.792472328294 -0.042274896505 -839.796091203506 -0.003618875212 -839.796178238890 -0.000087035384 -839.796205672859 -0.000027433969 -839.796208097308 -0.000002424449 -839.796214578805 -0.000006481497 -839.796214439338 0.000000139468 -839.796214842459 -0.000000403122 -839.796214935752 -0.000000093293 -839.796214965728 -0.000000029976 -839.796214967384 -0.000000001656 -839.796214967469 -0.000000000085 -839.796214967467 0.000000000003 -839.796214967 18 8.356313190608e+02 -4.717577849392e+03 1.659788588102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 5.46D+02 9.38D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.22D+02 2.20D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 5.27D-01 6.29D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.91D-04 2.74D-03. 80 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.45D-08 4.09D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 7.45D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.71D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.267 -3.508 247.890 -9.674 3.071 111.821 397.505 -11.459 491.076 -29.022 16.163 216.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2762.100S 2017-05-22T07:49:23.000+02:00 -18.77579 -14.05991 -13.97855 -10.01233 -9.97056 -9.94471 -9.94452 -9.94298 -9.93738 -9.93277 -9.93117 -9.92930 -9.92804 -9.92345 -9.91735 -9.91580 -9.91516 -9.91487 -9.91465 -9.90581 -0.97476 -0.93181 -0.81428 -0.81055 -0.78377 -0.72493 -0.72202 -0.69032 -0.68386 -0.67071 -0.66226 -0.59849 -0.58011 -0.55630 -0.54610 -0.53931 -0.52701 -0.50994 -0.48674 -0.47747 -0.46422 -0.44925 -0.43698 -0.42626 -0.41954 -0.40903 -0.40471 -0.39317 -0.39005 -0.38471 -0.38204 -0.37384 -0.35761 -0.35742 -0.35334 -0.34464 -0.34245 -0.32978 -0.32529 -0.31070 -0.30904 -0.26218 -0.25401 -0.23869 -0.23500 -0.22481 -0.21862 -0.20550 -0.19671 -0.10528 -0.07062 -0.04991 -0.04619 -0.02900 -0.01496 0.02540 0.05370 0.06733 0.07434 0.08545 0.09057 0.10045 0.10386 0.11103 0.11558 0.12113 0.12190 0.12857 0.13325 0.14059 0.14463 0.15455 0.16680 0.17141 0.17896 0.18403 0.18679 0.19305 0.20165 0.20392 0.21121 0.22120 0.23201 0.23659 0.24060 0.25303 0.26569 0.26783 0.27088 0.28028 0.28176 0.29404 0.29903 0.30342 0.31159 0.31605 0.32438 0.32737 0.33029 0.33969 0.34706 0.35280 0.35490 0.35886 0.36059 0.36601 0.37444 0.37553 0.38059 0.38527 0.38952 0.39613 0.39698 0.40463 0.40941 0.41085 0.41278 0.42314 0.44109 0.44263 0.44888 0.44930 0.46524 0.47717 0.47967 0.48319 0.49381 0.49884 0.50251 0.53663 0.54581 0.56694 0.58310 0.59344 0.59970 0.60653 0.61082 0.61448 0.62157 0.62385 0.62888 0.63450 0.63917 0.66966 0.69255 0.70924 0.72715 0.73943 0.75880 0.77777 0.78575 0.81437 0.81975 0.84260 0.86498 0.88967 0.89720 0.90166 0.92092 0.92446 0.92695 0.94174 0.96633 0.98057 0.99458 1.00602 1.02427 1.03919 1.07026 1.09735 1.11309 1.12574 1.14513 1.16111 1.16738 1.19053 1.19747 1.21697 1.22744 1.25162 1.27171 1.29427 1.35288 1.42578 1.45989 1.46967 1.50039 1.70875 22.25809 22.41176 22.41968 22.46344 22.49960 22.54533 22.55421 22.56828 22.58216 22.60253 22.63971 22.64781 22.66552 22.67055 22.69905 22.76643 22.77114 31.44273 31.51637 41.54186 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 O N N 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 -0.164544 -0.102519 -0.096775 0.213814 0.236270 -0.487763 0.072547 0.337727 -0.375160 -0.388476 -0.247760 -0.229440 -0.395390 -0.402062 -0.146530 -0.209288 -0.221541 -0.228324 -0.240389 -0.328529 0.243060 0.263683 0.226724 0.258817 0.239147 0.236984 0.223796 0.245166 0.274983 0.252285 0.228332 0.228464 0.250793 0.231898 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 O N N C C C C C C C C C C C C C C C C C -0.164544 -0.102519 -0.096775 0.213814 0.236270 0.018981 0.072547 0.337727 -0.148435 -0.129659 -0.008613 0.007544 -0.171594 -0.156896 0.128453 0.042996 0.006792 0.000140 -0.008491 -0.077737 0.00000 2.23621849e+00 9.74119337e-01 1.10829108e+00 2.24266719e+02 -3.50782772e+00 2.47890182e+02 -9.67380202e+00 3.07135205e+00 1.11820846e+02 -5.7440 -1.4329 -0.0007 -0.0006 -0.0004 8.4296 13.0598 25.8578 44.7988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4999 25.7939 44.7987 57.6067 76.5075 77.8365 108.6966 134.3286 181.9125 218.2902 257.5274 282.9022 295.9818 316.7406 366.7300 384.6634 405.6480 507.3405 508.5941 548.3498 564.4835 611.8511 612.9246 616.8570 637.1112 651.1455 700.5775 704.4700 724.3527 746.1920 750.7844 762.6995 767.6103 780.2029 815.7336 843.6814 851.2815 877.8397 882.8761 919.9126 932.1343 955.0228 972.4757 975.2306 988.7693 994.6499 995.3524 996.3726 1009.4968 1034.5004 1053.0223 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