Gaussian 09 GINC-KIMIK2072 CBGUSER 000132224 EM64L-G09RevD.01 15-Jul-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 254.17609999999985 0 1 AuxInfo=1/0/N:17,16,12,19,14,15,9,7,11,10,6,8,5,13,20,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:37OOONCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s8;s6;s1s11;s12s13;s10;s10;s11;s2s15;s16;s3s18s19;s5;s7;s7;s9;s9;s4;s12;s14;s15;s16;s17;s17;s17;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22720.inp" -scrdir="/scratch/" chk=000132224.chk nprocshared=4 mem=3GB #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 000132224 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 19 19 13 35 18 36 20 37 7 9 26 6 7 10 21 8 12 22 23 9 11 24 25 15 16 13 17 14 27 14 28 18 29 19 30 31 32 33 20 20 34 1.3631 0.9726 1.3624 0.9729 1.3622 0.9727 1.4631 1.4656 1.0196 1.5204 1.5444 1.5245 1.1002 1.4072 1.4038 1.0967 1.0985 1.5087 1.402 1.0971 1.095 1.3914 1.3914 1.3946 1.4976 1.3943 1.0872 1.3923 1.0867 1.3948 1.0853 1.3947 1.0864 1.095 1.0952 1.0945 1.3948 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 20 7 7 9 6 6 6 7 7 10 5 5 8 4 4 4 5 5 22 6 6 9 4 4 4 8 8 24 5 5 15 8 8 13 6 6 14 1 1 11 12 12 13 10 10 18 10 10 19 11 11 11 31 31 32 2 2 15 16 16 20 3 3 18 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 35 36 37 9 26 26 7 10 21 10 21 21 8 12 12 5 22 23 22 23 23 9 11 11 8 24 25 24 25 25 15 16 16 13 17 17 14 27 27 11 14 14 13 28 28 18 29 29 19 30 30 31 32 33 32 33 33 15 20 20 20 34 34 18 19 19 109.1 108.3203 109.0056 110.6102 109.5409 109.1067 112.177 113.2941 106.1021 111.2898 105.4603 107.9759 120.4306 120.1464 119.4177 111.5822 109.3793 109.038 110.5306 109.792 106.3713 120.8267 119.5349 119.5663 113.7702 109.5484 106.2981 108.8959 110.1328 108.0334 119.7531 119.7422 120.5047 120.4889 120.931 118.5798 120.5004 120.371 119.1285 120.9019 119.0625 120.0349 120.0182 119.1543 120.8273 119.744 121.7438 118.5007 119.7501 121.0708 119.1791 110.0628 110.9034 113.0994 109.2608 107.5773 105.7638 119.4577 120.5386 120.0037 119.9959 119.2413 120.7628 120.5591 119.4393 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 35 35 36 36 37 37 9 9 9 26 26 26 7 7 7 26 26 26 7 7 10 10 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 5 5 12 12 5 5 8 8 6 6 6 11 11 11 6 6 9 9 5 5 16 16 5 5 15 15 8 8 17 17 8 8 8 13 13 13 6 6 27 27 1 1 11 11 10 10 29 29 10 10 30 30 2 2 15 15 16 16 34 34 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 13 13 18 18 20 20 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 14 15 20 18 19 5 22 23 5 22 23 8 24 25 8 24 25 8 12 8 12 8 12 4 22 23 4 22 23 4 22 23 15 16 15 16 15 16 9 11 9 11 14 27 14 27 4 24 25 4 24 25 13 17 13 17 18 29 18 29 19 30 19 30 1 14 1 14 31 32 33 31 32 33 13 28 13 28 12 28 12 28 2 20 2 20 20 34 20 34 3 19 3 19 3 18 3 18 179.9095 0.2097 179.9724 0.0329 179.9944 0.0191 -64.0943 173.2941 57.3524 175.6035 52.9918 -62.9499 50.8616 -71.2722 172.2356 171.423 49.2893 -67.2029 -15.0564 165.7907 111.9849 -67.168 -129.72 51.1271 45.0549 167.0048 -75.9534 -83.0544 38.8955 155.9373 160.1101 -77.9401 39.1018 -62.8583 117.188 64.6477 -115.306 179.9382 -0.0154 3.2844 -179.8163 -177.5566 -0.6572 179.2871 -0.7446 0.1256 -179.9061 -20.7681 101.7254 -139.9815 162.3336 -75.173 43.1202 0.8624 -179.3609 177.8012 -2.4221 -179.9541 1.2971 -0.0008 -178.7496 179.956 -0.0541 0.0027 179.9926 179.7755 -0.5276 -0.0064 179.6905 -73.1085 47.9161 166.5404 106.6724 -132.303 -13.6787 0.2125 -179.9534 -179.7562 0.0779 179.6891 -0.1422 -0.0133 -179.8447 -179.9413 -0.0014 -1.152 178.7878 -0.0024 179.9826 -179.9925 -0.0075 -0.0343 179.9409 -179.9734 0.0017 179.9757 0.0002 -0.0091 -179.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10645 LenP2D= 34705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00127 0.00597 0.00727 0.01050 0.01281 0.01485 0.01560 0.01598 0.01667 0.02094 0.02104 0.02122 0.02128 0.02157 0.02159 0.02162 0.02164 0.02168 0.02169 0.02173 0.02177 0.02183 0.02189 0.02202 0.02243 0.03951 0.04664 0.05290 0.05381 0.05950 0.06358 0.06821 0.07171 0.07204 0.08296 0.08926 0.09777 0.10424 0.12283 0.14408 0.15265 0.15849 0.15973 0.16000 0.16001 0.16001 0.16003 0.16016 0.16088 0.16475 0.18045 0.18597 0.18959 0.21527 0.22586 0.23351 0.23766 0.24092 0.24337 0.24803 0.24967 0.25027 0.25083 0.25480 0.26131 0.27936 0.29109 0.30147 0.30923 0.31875 0.32808 0.33724 0.33922 0.34083 0.34109 0.34192 0.34254 0.34265 0.34613 0.34749 0.35141 0.35191 0.35224 0.35478 0.35761 0.40311 0.41647 0.42357 0.42541 0.43602 0.43893 0.44911 0.45840 0.46198 0.46603 0.46687 0.46904 0.48324 0.51043 0.52399 0.52726 0.52838 0.52855 0.54559 RFO step: Lambda=-1.55612392D-08. 1 2 3 0.00297921 0.00000557 0.00000000 0.00000445 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.67306 1.86853 2.64802 1.87748 2.68161 1.86418 2.77792 2.77601 1.93592 2.90107 2.93906 2.89552 2.09688 2.68761 2.67534 2.08617 2.11679 2.88433 2.69351 2.12316 2.09087 2.68168 2.67879 2.67725 2.86825 2.65714 2.07181 2.67342 2.07521 2.65520 2.06439 2.67630 2.07192 2.09362 2.09073 2.07880 2.68478 2.65514 2.07428 1.92354 1.89449 1.94969 1.97853 1.99562 1.98510 1.92049 1.97860 1.87798 1.95358 1.86306 1.86395 2.13663 2.07290 2.07352 1.90662 1.90723 1.95997 1.91636 1.89114 1.88217 2.10230 2.11186 2.06889 1.94116 1.96961 1.89818 1.88283 1.91389 1.85591 2.11290 2.09101 2.07885 2.06589 2.12283 2.09445 2.11590 2.07935 2.08792 2.04448 2.12068 2.11802 2.08102 2.10075 2.10142 2.09842 2.10081 2.08384 2.11119 2.08912 2.08287 1.94304 1.94594 1.93066 1.86846 1.87986 1.89321 2.09707 2.09109 2.09502 2.08016 2.10137 2.10164 1.99054 2.18993 2.10271 -3.13389 0.00539 3.13810 -0.00229 3.13135 -0.00759 -1.19871 2.98760 0.89988 2.77043 0.67356 -1.41417 0.88506 -1.23375 2.99451 -3.07900 1.08537 -0.96956 -0.25876 2.86490 1.94388 -1.21564 -2.28229 0.84137 0.82093 2.91219 -1.31938 -1.39576 0.69550 2.74712 2.85383 -1.33809 0.71352 -0.91729 2.25622 1.26769 -1.84199 -2.98244 0.19106 -0.01994 3.10368 3.13959 -0.01997 -3.11428 0.03232 0.01004 -3.12655 -0.26595 1.90280 -2.36614 2.89318 -1.22126 0.79299 0.01662 -3.13230 3.14058 -0.00835 -3.10364 0.02143 0.00626 3.13133 3.10751 -0.03520 -0.00279 3.13768 3.13598 -0.00330 0.00159 -3.13768 -1.20059 0.88475 2.99307 1.93355 -2.26429 -0.15597 0.00292 -3.14159 3.13949 -0.00502 3.13766 -0.00102 -0.00635 3.13815 3.13638 -0.00641 0.01115 -3.13165 -0.00052 3.13772 -3.14100 -0.00276 0.00434 -3.13975 -3.13605 0.00304 3.13921 0.00042 0.00097 -3.13781 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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 -0.00010 0.00000 -0.00009 -0.00004 -0.00007 0.00000 -0.00014 -0.00007 -0.00004 -0.00010 0.00016 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00005 0.00006 -0.00003 0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00006 0.00001 -0.00002 0.00000 0.00004 -0.00009 0.00005 -0.00003 0.00005 0.00002 0.00006 0.00012 0.00004 -0.00001 0.00025 0.00019 -0.00004 0.00018 0.00009 -0.00033 -0.00001 0.00012 0.00005 -0.00001 -0.00003 -0.00008 0.00013 0.00000 0.00000 0.00001 -0.00007 -0.00004 0.00000 0.00005 -0.00006 -0.00006 0.00008 0.00003 -0.00003 0.00005 -0.00004 0.00005 -0.00002 0.00005 0.00001 -0.00006 0.00001 0.00001 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0.00005 0.00000 -0.00016 0.00002 -0.00014 -0.00007 0.00011 -0.00003 0.00015 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00008 -0.00004 -0.00002 0.00003 -0.00008 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00014 0.00005 0.00005 0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00005 -0.00005 0.00004 0.00002 0.00001 -0.00003 0.00009 -0.00006 -0.00004 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00005 0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00019 -0.00020 0.00000 -0.00009 -0.00004 0.00002 0.00016 0.00024 0.00017 -0.00011 -0.00002 -0.00009 -0.00025 -0.00025 -0.00025 0.00002 0.00002 0.00002 -0.00033 -0.00023 -0.00028 -0.00018 -0.00033 -0.00022 0.00011 0.00004 0.00002 0.00010 0.00003 0.00001 0.00016 0.00009 0.00007 0.00010 0.00016 0.00014 0.00020 0.00009 0.00015 0.00025 0.00024 0.00015 0.00013 -0.00020 -0.00015 -0.00009 -0.00005 0.00007 0.00012 0.00005 0.00008 0.00014 0.00007 -0.00007 -0.00009 -0.00009 -0.00010 0.00006 0.00004 0.00000 -0.00002 -0.00009 -0.00004 -0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00036 -0.00038 -0.00034 -0.00038 -0.00040 -0.00036 0.00000 -0.00001 -0.00005 -0.00005 0.00008 0.00008 0.00007 0.00007 -0.00006 0.00003 -0.00004 0.00005 0.00003 -0.00003 -0.00001 -0.00008 0.00012 0.00006 0.00003 -0.00003 -0.00006 0.00000 0.00000 0.00006 -0.00011 0.00000 -0.00005 -0.00003 -0.00008 0.00000 -0.00021 -0.00011 -0.00006 -0.00008 0.00008 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00004 0.00007 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00002 0.00003 0.00000 0.00000 0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00005 -0.00010 0.00005 -0.00002 0.00005 0.00002 0.00007 0.00006 0.00004 0.00013 0.00030 0.00024 -0.00002 0.00015 0.00014 -0.00029 -0.00005 0.00008 -0.00001 0.00002 -0.00002 -0.00006 0.00010 0.00009 -0.00005 -0.00003 -0.00004 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00009 -0.00001 -0.00005 0.00002 -0.00004 0.00004 -0.00002 0.00004 0.00002 -0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00007 -0.00005 0.00002 -0.00002 0.00000 0.00004 0.00016 -0.00020 -0.00002 0.00001 0.00001 -0.00010 0.00010 -0.00002 0.00013 -0.00027 0.00015 -0.00005 0.00007 -0.00001 0.00005 0.00001 -0.00006 0.00005 -0.00001 -0.00004 -0.00076 -0.00082 0.00014 0.00007 0.00121 0.00144 -0.00006 -0.00001 -0.00009 -0.00085 -0.00081 -0.00088 -0.00008 -0.00004 -0.00011 0.00073 0.00078 0.00071 -0.00010 0.00006 -0.00038 -0.00022 -0.00011 0.00005 0.00010 0.00015 0.00005 0.00014 0.00018 0.00009 0.00023 0.00027 0.00018 0.00361 0.00408 0.00347 0.00394 0.00330 0.00378 -0.00004 0.00018 -0.00020 0.00002 -0.00021 -0.00014 -0.00006 0.00001 0.00019 0.00015 0.00014 -0.00002 -0.00006 -0.00008 0.00005 -0.00027 0.00027 -0.00005 0.00053 0.00076 0.00007 0.00029 -0.00059 -0.00062 -0.00012 -0.00016 -0.00015 -0.00009 0.00017 0.00023 -0.00614 -0.00597 -0.00573 -0.00647 -0.00630 -0.00605 0.00003 0.00010 -0.00005 0.00003 0.00011 0.00004 0.00005 -0.00002 0.00001 0.00008 -0.00021 -0.00015 0.00003 -0.00007 0.00007 -0.00003 0.00012 -0.00010 0.00005 -0.00017 -0.00013 0.00011 -0.00003 0.00021 2.67296 1.86854 2.64798 1.87746 2.68154 1.86418 2.77771 2.77590 1.93586 2.90099 2.93913 2.89547 2.09689 2.68764 2.67535 2.08618 2.11684 2.88440 2.69348 2.12320 2.09086 2.68163 2.67882 2.67727 2.86828 2.65715 2.07182 2.67345 2.07522 2.65525 2.06436 2.67628 2.07192 2.09367 2.09064 2.07885 2.68476 2.65519 2.07429 1.92361 1.89456 1.94973 1.97866 1.99592 1.98534 1.92047 1.97875 1.87812 1.95329 1.86301 1.86402 2.13663 2.07292 2.07350 1.90656 1.90733 1.96006 1.91631 1.89111 1.88213 2.10228 2.11186 2.06891 1.94113 1.96960 1.89827 1.88282 1.91384 1.85592 2.11286 2.09105 2.07883 2.06593 2.12285 2.09439 2.11591 2.07935 2.08791 2.04445 2.12075 2.11797 2.08104 2.10073 2.10142 2.09846 2.10097 2.08364 2.11117 2.08913 2.08288 1.94294 1.94605 1.93064 1.86859 1.87959 1.89336 2.09702 2.09116 2.09500 2.08021 2.10138 2.10159 1.99059 2.18992 2.10267 -3.13465 0.00457 3.13824 -0.00221 3.13256 -0.00616 -1.19877 2.98758 0.89979 2.76958 0.67275 -1.41504 0.88498 -1.23378 2.99440 -3.07827 1.08615 -0.96885 -0.25885 2.86496 1.94350 -1.21587 -2.28239 0.84142 0.82103 2.91234 -1.31932 -1.39562 0.69568 2.74721 2.85406 -1.33782 0.71370 -0.91368 2.26030 1.27115 -1.83806 -2.97914 0.19484 -0.01998 3.10386 3.13939 -0.01995 -3.11449 0.03218 0.00997 -3.12654 -0.26576 1.90295 -2.36600 2.89315 -1.22132 0.79291 0.01667 -3.13257 3.14085 -0.00840 -3.10310 0.02219 0.00633 3.13162 3.10693 -0.03582 -0.00292 3.13752 3.13583 -0.00339 0.00176 -3.13746 -1.20673 0.87878 2.98735 1.92708 -2.27059 -0.16202 0.00295 -3.14148 3.13944 -0.00499 3.13777 -0.00099 -0.00630 3.13813 3.13639 -0.00634 0.01094 -3.13180 -0.00049 3.13765 -3.14093 -0.00279 0.00446 -3.13985 -3.13600 0.00288 3.13908 0.00054 0.00094 -3.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.013704 0.002979 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.882740e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 19 19 13 35 18 36 20 37 7 9 26 6 7 10 21 8 12 22 23 9 11 24 25 15 16 13 17 14 27 14 28 18 29 19 30 31 32 33 20 20 34 1.4145 0.9888 1.4013 0.9935 1.419 0.9865 1.47 1.469 1.0244 1.5352 1.5553 1.5322 1.1096 1.4222 1.4157 1.104 1.1202 1.5263 1.4253 1.1235 1.1064 1.4191 1.4176 1.4167 1.5178 1.4061 1.0964 1.4147 1.0982 1.4051 1.0924 1.4162 1.0964 1.1079 1.1064 1.1001 1.4207 1.405 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 18 20 7 7 9 6 6 6 7 7 10 5 5 8 4 4 4 5 5 22 6 6 9 4 4 4 8 8 24 5 5 15 8 8 13 6 6 14 1 1 11 12 12 13 10 10 18 10 10 19 11 11 11 31 31 32 2 2 15 16 16 20 3 3 18 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 35 36 37 9 26 26 7 10 21 10 21 21 8 12 12 5 22 23 22 23 23 9 11 11 8 24 25 24 25 25 15 16 16 13 17 17 14 27 27 11 14 14 13 28 28 18 29 29 19 30 30 31 32 33 32 33 33 15 20 20 20 34 34 18 19 19 110.2107 108.5466 111.709 113.3615 114.3406 113.738 110.0362 113.3653 107.6003 111.9318 106.7452 106.7962 122.42 118.7685 118.8038 109.2414 109.2763 112.298 109.7993 108.3546 107.8401 120.4527 121.0008 118.5387 111.2206 112.8502 108.7577 107.8782 109.6578 106.3357 121.06 119.8062 119.1091 118.3666 121.6289 120.0031 121.2323 119.138 119.6291 117.14 121.5062 121.3537 119.2336 120.3639 120.4023 120.2306 120.3677 119.3951 120.9626 119.6979 119.3396 111.3277 111.4944 110.6185 107.0551 107.7078 108.4729 120.1534 119.8108 120.0357 119.1846 120.3998 120.4152 114.0496 125.4737 120.4765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 35 35 36 36 37 37 9 9 9 26 26 26 7 7 7 26 26 26 7 7 10 10 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 5 5 12 12 5 5 8 8 6 6 6 11 11 11 6 6 9 9 5 5 16 16 5 5 15 15 8 8 17 17 8 8 8 13 13 13 6 6 27 27 1 1 11 11 10 10 29 29 10 10 30 30 2 2 15 15 16 16 34 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 13 13 18 18 20 20 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 14 15 20 18 19 5 22 23 5 22 23 8 24 25 8 24 25 8 12 8 12 8 12 4 22 23 4 22 23 4 22 23 15 16 15 16 15 16 9 11 9 11 14 27 14 27 4 24 25 4 24 25 13 17 13 17 18 29 18 29 19 30 19 30 1 14 1 14 31 32 33 31 32 33 13 28 13 28 12 28 12 28 2 20 2 20 20 34 20 34 3 19 3 19 3 18 3 -179.5586 0.3085 179.8 -0.1312 179.4134 -0.4349 -68.6811 171.1767 51.5591 158.7341 38.5919 -81.0257 50.7104 -70.6884 171.5727 -176.4139 62.1874 -55.5515 -14.8256 164.1469 111.3761 -69.6513 -130.7654 48.2072 47.0358 166.8563 -75.5948 -79.9712 39.8492 157.3982 163.5124 -76.6671 40.8819 -52.5566 129.2717 72.6331 -105.5385 -170.8814 10.947 -1.1424 177.8278 179.8854 -1.1444 -178.435 1.8516 0.5752 -179.1382 -15.238 109.0224 -135.57 165.7668 -69.9728 45.4348 0.9523 -179.4678 179.9418 -0.4783 -177.8253 1.2281 0.3588 179.4123 178.0472 -2.0169 -0.1601 179.7758 179.6783 -0.189 0.0914 -179.776 -68.7888 50.6927 171.4905 110.7844 -129.7342 -8.9364 0.1673 -179.9996 179.8793 -0.2876 179.7744 -0.0586 -0.364 179.803 179.7015 -0.3675 0.6389 -179.4301 -0.0299 179.778 -179.966 -0.1582 0.2489 -179.8944 -179.6823 0.1744 179.8636 0.0243 0.0558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 254.17609999999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13221 0.85952 0.94472 0.87804 1.17670 1.04291 1.27055 0.40336 0.23383 0.47869 1.13223 0.85949 0.94692 0.88479 1.13540 1.28451 1.06523 0.32003 0.48964 0.30339 1.13217 0.85960 0.93780 0.88205 1.05798 1.26783 1.17470 0.27776 0.47318 0.39097 1.15936 0.83092 0.83546 0.77702 1.01000 0.98927 1.04965 0.19527 0.18097 0.25089 1.17423 0.81390 0.71729 0.68011 0.87411 0.86945 0.91848 0.05748 0.08462 0.21964 1.17431 0.81383 0.74781 0.39974 0.87174 0.90687 0.83550 -0.07604 -0.13239 0.04931 1.17429 0.81414 0.72967 0.64795 0.93911 0.89013 0.81839 0.23924 0.15792 0.10293 1.17431 0.81371 0.75081 0.41844 0.89057 0.89011 0.83361 -0.01160 -0.02046 0.12548 1.17423 0.81413 0.72936 0.65481 0.82704 0.89887 0.95243 0.09359 0.19215 0.23472 1.17434 0.81387 0.75374 0.37116 0.88258 0.80849 0.92038 -0.10123 0.14008 -0.39328 1.17426 0.81386 0.74782 0.38642 0.89053 0.89901 0.84335 -0.02995 -0.05273 0.14856 1.17434 0.81399 0.75069 0.53509 0.88658 0.91364 0.83494 0.18614 0.10071 0.24106 1.17433 0.81384 0.77204 0.30709 0.80364 0.92034 0.85719 0.08688 -0.00214 0.12437 1.17427 0.81407 0.74285 0.53568 0.89562 0.91545 0.85244 0.14632 0.18647 0.19733 1.17427 0.81392 0.74819 0.55548 0.90510 0.81261 0.94329 0.14358 0.20379 0.19091 1.17431 0.81404 0.74639 0.54438 0.89721 0.81629 0.93562 0.15996 0.23483 0.21931 1.17412 0.81428 0.72152 0.72595 0.91877 0.93178 0.90922 0.22726 0.22461 0.20252 1.17431 0.81392 0.77187 0.27083 0.95067 0.86464 0.77530 0.01273 0.16505 0.01016 1.17428 0.81408 0.74280 0.52703 0.91798 0.83811 0.90321 0.19405 0.26737 0.01683 1.17426 0.81397 0.76691 0.28104 0.79594 0.86183 0.94500 0.02879 0.17308 0.03013 0.51928 0.26027 0.51917 0.24234 0.52303 0.27900 0.52014 0.26506 0.52032 0.23074 0.51402 0.21934 0.52058 0.23590 0.51980 0.26542 0.50996 0.19035 0.52132 0.24107 0.51223 0.25052 0.51513 0.26217 0.51123 0.21537 0.51954 0.26664 0.49280 0.15008 0.48723 0.13817 0.48766 0.14287 -0.9859 -0.7258 3.0613 3.2970 -102.7051 -100.0616 -117.7222 5.7475 -5.6355 -2.9059 4.1245 6.7681 -10.8926 5.7475 -5.6355 -2.9059 -143.3166 -17.1639 7.4898 35.7088 -60.7977 26.4762 -16.5964 -6.5333 10.0345 -5.1792 -5175.6784 -1164.0145 -960.1329 173.4933 -20.7784 -150.0415 -6.6486 36.8624 13.2921 -989.2898 -1094.0759 -408.5890 -76.9588 16.3012 27.8745 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 0 254.17609999999985 AuxInfo=1/0/N:17,16,12,19,14,15,9,7,11,10,6,8,5,13,20,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:37OOONCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s8;s6;s1s11;s12s13;s10;s10;s11;s2s15;s16;s3s18s19;s5;s7;s7;s9;s9;s4;s12;s14;s15;s16;s17;s17;s17;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.040470 0.000000 9.718719 2.696844 0.000000 6.154679 5.155567 6.706493 0.000000 5.779714 5.001883 5.776002 2.467129 0.000000 4.245240 5.360040 6.548264 2.803689 1.535178 0.000000 6.494992 5.507181 6.486964 1.470014 1.555281 2.532142 0.000000 3.717279 5.784297 7.423490 2.471996 2.592411 1.422224 2.862966 0.000000 4.953042 5.884546 7.672686 1.469000 3.019025 2.559842 2.455908 1.526322 0.000000 6.554444 3.730200 4.244447 3.175229 1.532241 2.563262 2.558676 3.618265 3.995524 0.000000 2.415854 6.608879 8.401130 3.777482 3.900393 2.478406 4.274409 1.425342 2.537713 4.837433 0.000000 3.740147 5.828199 6.776651 4.211401 2.540285 1.415730 3.837024 2.442796 3.849317 3.206351 2.838631 0.000000 1.414524 6.976115 8.552189 4.900641 4.365451 2.831177 5.132921 2.440814 3.832850 5.176593 1.416739 2.433411 0.000000 2.468572 6.626745 7.806980 5.086779 3.847927 2.458811 4.971647 2.830416 4.356648 4.513124 2.468662 1.406100 1.414713 0.000000 6.566654 2.432243 3.689702 3.242979 2.570064 3.104219 3.256981 3.775261 4.014173 1.419082 4.859013 3.772351 5.287069 4.835150 0.000000 7.642403 4.217475 3.774063 4.422010 2.552747 3.713708 3.533410 4.924862 5.337461 1.417555 6.109146 4.043405 6.280315 5.394974 2.445498 0.000000 2.821523 7.458954 9.516276 4.384351 5.161686 3.877142 5.194045 2.569902 2.950930 6.097049 1.517811 4.356289 2.541937 3.852519 5.948173 7.437025 0.000000 7.650389 1.401273 2.382303 4.500064 3.858798 4.446152 4.518258 5.136727 5.345461 2.448635 6.126605 4.910707 6.447576 5.914308 1.405071 2.816229 7.174971 0.000000 8.602645 3.727983 2.510374 5.428070 3.863321 4.905681 4.737656 6.046978 6.414775 2.465951 7.172309 5.133790 7.296226 6.390946 2.836639 1.416238 8.464204 2.453049 0.000000 8.599476 2.441607 1.419049 5.451727 4.362366 5.192625 5.130300 6.126227 6.410013 2.830693 7.172115 5.490927 7.361538 6.609408 2.447662 2.433206 8.343096 1.420723 1.405040 0.000000 6.180324 5.840497 6.205914 3.383840 1.109622 2.149001 2.155135 3.339456 3.872616 2.135799 4.525241 2.724373 4.792467 4.071955 3.440737 2.572262 5.848098 4.582361 3.986133 4.795270 0.000000 7.555889 5.429588 6.116229 2.109767 2.191066 3.479170 1.103953 3.921452 3.394639 2.662672 5.343120 4.696450 6.179450 5.924808 3.368791 3.321108 6.235466 4.402011 4.381586 4.826011 2.599334 0.000000 6.545777 6.614260 7.517667 2.159920 2.184230 2.893410 1.120159 3.100827 2.700570 3.477454 4.385596 4.101013 5.239700 5.137784 4.319334 4.301766 5.228219 5.600587 5.602366 6.141109 2.348164 1.797544 0.000000 5.188444 6.982375 8.678811 2.168432 3.633024 3.196848 2.856592 2.155198 1.123527 4.831548 2.882344 4.408755 4.187665 4.817403 5.038672 6.085731 3.018684 6.390288 7.260054 7.381734 4.267988 3.786994 2.650309 0.000000 5.026572 5.824165 7.914287 2.104163 3.922480 3.357725 3.393077 2.165663 1.106443 4.649850 2.734281 4.530782 4.097534 4.837596 4.339638 6.044398 2.690881 5.547083 6.977494 6.760263 4.867159 4.204375 3.749821 1.784886 0.000000 7.001556 5.507689 7.093898 1.024444 3.371191 3.826690 2.109931 3.389821 2.102157 3.931468 4.595188 5.235704 5.810134 6.086211 3.882775 5.076256 4.960157 4.982299 5.975389 5.927994 4.216047 2.351444 2.648252 2.533183 2.422922 0.000000 4.632071 5.871725 6.376431 4.835115 2.716512 2.172052 4.202843 3.434964 4.728840 3.083780 3.934979 1.096357 3.427790 2.168729 3.859003 3.541930 5.452624 4.816990 4.577209 5.118558 2.588000 4.884339 4.495326 5.296648 5.465421 5.843441 0.000000 2.722006 7.227654 8.214989 6.152670 4.718084 3.452793 5.953763 3.928562 5.454785 5.243662 3.461764 2.178101 2.186271 1.098153 5.586713 5.940886 4.727597 6.526414 6.841000 7.096092 4.797079 6.861164 6.102349 5.893464 5.913438 7.160057 2.503237 0.000000 5.975003 2.657911 4.544201 2.745506 2.786670 2.910577 3.223486 3.169543 3.289858 2.185094 4.160014 3.739849 4.760648 4.594041 1.092427 3.440578 5.081792 2.162037 3.928959 3.434384 3.830080 3.555402 4.257353 4.386275 3.415552 3.379826 4.121663 5.448534 0.000000 7.916052 5.313879 4.675575 4.856830 2.748657 3.970545 3.701481 5.265870 5.723954 2.179813 6.445549 4.197983 6.551107 5.578350 3.440087 1.096411 7.817394 3.912639 2.174747 3.424219 2.305449 3.475841 4.219442 6.314166 6.564208 5.517621 3.562250 6.062056 4.350126 0.000000 3.483798 6.993721 9.255348 4.360478 5.456945 4.284667 5.410507 2.958221 3.045581 6.183479 2.180451 4.873221 3.222048 4.462862 5.786397 7.575074 1.107895 6.905250 8.474415 8.176404 6.291403 6.366519 5.624424 3.338877 2.398828 4.818220 5.948785 5.343419 4.805531 8.091309 0.000000 3.680097 8.028056 10.036765 4.258063 5.310208 4.203011 5.058521 2.842923 2.797416 6.407998 2.181375 4.878652 3.332439 4.547929 6.381002 7.737682 1.106369 7.673099 8.847926 8.812320 5.936851 6.082455 4.910626 2.466885 2.629136 4.694807 5.956242 5.467424 5.537200 8.035789 1.780585 0.000000 2.321176 8.262505 10.310975 5.462549 6.033140 4.640644 6.194113 3.470030 4.031064 6.962634 2.165594 4.843709 2.626904 4.038626 6.825383 8.261119 1.100053 8.012636 9.279343 9.162773 6.636880 7.257427 6.172638 4.025234 3.780382 6.058080 5.918555 4.720184 5.983543 8.610039 1.782959 1.790374 0.000000 9.498831 4.616242 2.792097 6.412951 4.739076 5.826857 5.599427 7.036062 7.426825 3.459898 8.155188 5.944485 8.203630 7.202855 3.934291 2.187210 9.485402 3.450044 1.097660 2.177285 4.665567 5.154791 6.374875 8.222052 8.034899 6.930241 5.251879 7.556390 5.026615 2.508930 9.536902 9.855368 10.280451 0.000000 0.988786 8.387309 9.892421 6.880824 6.203731 4.697169 7.088397 4.424198 5.769158 6.893606 3.249865 3.906779 1.986196 2.510911 6.960975 7.859005 3.806537 7.965570 8.771194 8.812727 6.496846 8.124455 7.146471 6.037222 5.909143 7.777175 4.625889 2.338588 6.479420 8.087646 4.439492 4.648153 3.281990 9.602922 0.000000 8.904205 0.993522 2.140565 6.067921 5.787812 6.231151 6.327181 6.739479 6.857211 4.407097 7.561461 6.611900 7.858782 7.425503 3.243974 4.626092 8.435027 1.958647 3.840827 2.440968 6.540306 6.146579 7.436201 7.947177 6.810897 6.381720 6.539956 7.947992 3.618875 5.703111 7.964808 9.018415 9.217790 4.551127 9.193970 0.000000 10.398586 3.681512 0.986484 7.397267 6.272087 7.137586 7.020436 8.118963 8.406406 4.756716 9.125218 7.290281 9.214401 8.366267 4.439763 4.007699 10.304498 3.238008 2.609295 2.005605 6.552558 6.578173 7.996272 9.372079 8.727415 7.790037 6.765625 8.709117 5.376032 4.744648 10.104209 10.806042 11.091808 2.477608 10.520272 3.101779 0.000000 0.6102392 0.1879830 0.1782132 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10600 LenP2D= 34434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.775555523282 -898.869816253570 -0.094260730288 -899.087647921773 -0.217831668203 -899.105561538143 -0.017913616371 -899.135428846162 -0.029867308019 -899.137227706077 -0.001798859915 -899.137284147093 -0.000056441017 -899.137308930192 -0.000024783099 -899.137310237012 -0.000001306820 -899.137580800189 -0.000270563177 -899.137581234549 -0.000000434360 -899.137581123910 0.000000110639 -899.137581320714 -0.000000196804 -899.137581324976 -0.000000004263 -899.137581325214 -0.000000000238 -899.137581325318 -0.000000000104 -899.137581325259 0.000000000059 -899.137581325 17 8.960779675270e+02 -5.154669013624e+03 1.831658505957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87889503e-01 -2.85537654e-01 1.20441469e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 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 1 0.029959267 -0.000917953 -0.019662881 0.004733366 0.005468065 -0.026353869 -0.024640707 -0.006800002 -0.033270772 -0.006562713 -0.006919156 -0.003274547 -0.002783031 0.003880301 0.005314299 -0.008306260 0.007525419 -0.001583109 -0.002488387 0.000731647 0.001939042 -0.004990301 0.000216334 0.005172646 -0.004248682 0.000160797 -0.010405473 0.024455129 0.007420229 0.008546716 0.016129791 0.004901679 -0.010845819 -0.002558633 -0.000876238 0.002186996 -0.019947492 0.004150330 0.011588110 -0.011654030 -0.005670134 0.010193478 -0.001255185 -0.002396126 -0.012173159 -0.005496234 -0.003486553 0.010988009 0.008085545 0.002981511 -0.001396707 0.007892587 0.003266041 0.008901454 0.002616544 0.000589673 0.005789593 0.013599042 0.002503778 0.030931647 -0.003872732 -0.001324198 0.005995072 -0.005922700 -0.000247304 -0.000185728 0.008206761 0.000871445 0.013796594 0.014405944 0.004804492 0.006448345 0.006077813 0.000244424 -0.005731237 -0.003953900 0.007900241 -0.006187145 -0.005266614 -0.001331582 0.003223500 0.002084119 -0.008351324 0.001809973 0.003542814 0.003685758 -0.001619396 0.002828391 0.000538775 0.005930840 -0.000723667 0.004203303 -0.007830024 -0.000215708 0.008428274 -0.000746624 0.001168289 -0.006361926 -0.000140275 -0.007174118 -0.003711487 0.003605174 0.003398064 -0.014198036 0.002926711 -0.015714924 -0.005949280 -0.008905258 -0.011407451 -0.005931217 0.005023827 0.033270772 0.009490625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.158081770662 -899.158103239516 -0.000021468854 -899.158103190262 0.000000049254 -899.158103324979 -0.000000134717 -899.158103334588 -0.000000009609 -899.158103335627 -0.000000001039 -899.158103335735 -0.000000000108 -899.158103335740 -0.000000000005 -899.158103336 8 8.947513023933e+02 -5.114053632049e+03 1.812268190763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800976 -18.784607 -18.775432 -13.978254 -9.961021 -9.955341 -9.954202 -9.921688 -9.917343 -9.906439 -9.905031 -9.904366 -9.904088 -9.901610 -9.899014 -9.898817 -9.895510 -9.894915 -9.886668 -9.880064 -0.979212 -0.960618 -0.948920 -0.830368 -0.772264 -0.766929 -0.717248 -0.691352 -0.671766 -0.667690 -0.649589 -0.611131 -0.590904 -0.574696 -0.559702 -0.542377 -0.519378 -0.512465 -0.493427 -0.466351 -0.458114 -0.451748 -0.427473 -0.423374 -0.408861 -0.398678 -0.388799 -0.385036 -0.373926 -0.369076 -0.366838 -0.363298 -0.353406 -0.349695 -0.340043 -0.333911 -0.331316 -0.323835 -0.315415 -0.306535 -0.302854 -0.301281 -0.290035 -0.283291 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3.024015 2.747356 2.625973 2.572859 2.349500 2.471262 2.566695 2.473536 2.292707 2.425936 2.403223 2.435197 2.489373 2.408930 2.313669 2.373617 2.270833 2.885753 2.979076 2.989947 2.869019 2.994026 3.041856 2.864806 2.845052 2.714575 2.873621 2.865071 2.869344 2.773273 2.798927 2.767572 2.842266 2.801240 2.710008 2.884853 2.787867 2.832628 2.734103 2.824224 2.843201 2.856490 2.801110 2.732863 2.732299 2.835578 3.018542 3.074103 2.693295 2.796579 2.904062 2.901908 2.925759 3.255512 3.486184 4.975365 5.032930 5.103373 57.410538 57.406469 57.408013 57.406865 57.408198 57.406781 57.401973 57.401158 57.396008 57.399769 57.404121 57.397473 57.397671 57.388158 57.386515 57.390211 80.072045 105.845780 105.845501 105.844967 8.947513023933D+02 PT5345.500S 2017-07-15T15:09:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N 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 H -0.420536 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80098 -18.78461 -18.77543 -13.97825 -9.96102 -9.95534 -9.95420 -9.92169 -9.91734 -9.90644 -9.90503 -9.90437 -9.90409 -9.90161 -9.89901 -9.89882 -9.89551 -9.89492 -9.88667 -9.88006 -0.97921 -0.96062 -0.94892 -0.83037 -0.77226 -0.76693 -0.71725 -0.69135 -0.67177 -0.66769 -0.64959 -0.61113 -0.59090 -0.57470 -0.55970 -0.54238 -0.51938 -0.51247 -0.49343 -0.46635 -0.45811 -0.45175 -0.42747 -0.42337 -0.40886 -0.39868 -0.38880 -0.38504 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13230 0.85945 0.94701 0.89825 1.14653 1.04228 1.26566 0.40764 0.25558 0.49269 1.13230 0.85945 0.94800 0.90052 1.12300 1.28921 1.04327 0.32457 0.50542 0.31496 1.13226 0.85954 0.93957 0.90150 1.01580 1.29162 1.15730 0.26594 0.51062 0.41504 1.15928 0.83111 0.82485 0.75441 1.00883 1.04209 1.01422 0.20583 0.25610 0.21928 1.17427 0.81390 0.71771 0.68847 0.86371 0.86822 0.90973 0.06275 0.08444 0.19692 1.17434 0.81385 0.74626 0.42816 0.86489 0.90069 0.82984 -0.07778 -0.12232 0.05828 1.17434 0.81418 0.72921 0.65401 0.93439 0.88012 0.80972 0.23274 0.14227 0.10481 1.17437 0.81374 0.74927 0.46014 0.88063 0.88078 0.82505 -0.03634 -0.01785 0.14493 1.17428 0.81417 0.72703 0.67385 0.82123 0.89004 0.93881 0.09147 0.18331 0.21439 1.17441 0.81391 0.75342 0.40225 0.88199 0.78869 0.90828 -0.10921 0.17306 -0.36071 1.17433 0.81390 0.74685 0.42326 0.88024 0.88734 0.83277 -0.02353 -0.06106 0.14075 1.17437 0.81401 0.75077 0.54953 0.88265 0.90930 0.82578 0.17992 0.08525 0.24380 1.17444 0.81387 0.76959 0.37193 0.78147 0.90633 0.84272 0.07239 0.01230 0.13556 1.17431 0.81412 0.74224 0.54142 0.88557 0.91221 0.84194 0.13376 0.17405 0.20042 1.17432 0.81395 0.74852 0.56251 0.90856 0.79481 0.93258 0.13458 0.21412 0.17854 1.17436 0.81408 0.74594 0.56326 0.89009 0.80206 0.92859 0.13602 0.24779 0.20658 1.17417 0.81430 0.72016 0.73689 0.91196 0.92627 0.89948 0.22242 0.22585 0.19849 1.17439 0.81395 0.76970 0.32242 0.94566 0.84495 0.75998 -0.00766 0.18645 0.00296 1.17432 0.81414 0.74256 0.52813 0.91681 0.82310 0.89643 0.15665 0.26719 0.01431 1.17438 0.81401 0.76444 0.33619 0.77315 0.85102 0.92752 0.02846 0.20051 0.01644 0.51506 0.26889 0.51573 0.25545 0.51302 0.29233 0.50964 0.28862 0.51499 0.24863 0.50616 0.22270 0.51628 0.24440 0.51384 0.27230 0.50799 0.20792 0.51657 0.25434 0.50746 0.26238 0.50981 0.27211 0.50770 0.21616 0.51351 0.27060 0.48520 0.16006 0.47409 0.14612 0.48022 0.15028 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 O O O N 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 H -0.447378 -0.440708 -0.489195 -0.315995 -0.380123 0.383777 -0.475795 0.125278 -0.528596 0.573913 0.185169 -0.415390 0.119404 -0.420033 -0.462495 -0.508757 -0.829981 0.187196 -0.333632 0.113900 0.216044 0.228814 0.194648 0.201738 0.236378 0.271141 0.239314 0.213864 0.284098 0.229098 0.230163 0.218079 0.276140 0.215894 0.354740 0.379789 0.369503 0.00000 -5.93588531e-01 -1.07273030e-01 1.11105754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5088 -0.2727 2.8240 3.2134 -99.1590 -101.2052 -118.1850 3.3990 -6.2249 -3.4747 7.0241 4.9779 -12.0019 3.3990 -6.2249 -3.4747 -182.3629 -17.0241 7.8276 37.7127 -65.8815 22.2941 -16.1233 -1.0240 1.7815 -7.4816 -5134.3520 -1143.7313 -1008.8464 168.6719 4.7671 -182.5911 -40.2520 44.4272 -14.7846 -1021.6603 -1153.0428 -405.2521 -59.0864 25.4205 25.3457 0 -899.1581033 8.341E-9 8.332E-6 5.2222149,3.7009246,-8.9231395,2.5270736,-4.6280665,-2.5833229 C01 [X(C16H17N1O3)] -0.5935885 -0.107273 1.1110575 @ -0.000019848 0.000006777 0.000005398 -0.000000881 -0.000000197 -0.000000300 0.000015024 -0.000001885 0.000009569 0.000012328 0.000009125 0.000033065 -0.000002878 0.000009273 -0.000011485 0.000001702 -0.000007456 0.000004244 0.000007130 -0.000001449 -0.000034161 0.000006292 0.000004376 0.000004227 -0.000021162 0.000005575 -0.000004917 0.000005873 0.000003483 0.000009092 -0.000006336 0.000003288 0.000005979 -0.000001463 0.000001678 0.000000830 0.000022533 -0.000016555 -0.000015108 -0.000007662 0.000002868 0.000002174 0.000016358 0.000002183 -0.000005757 -0.000009038 -0.000004352 0.000006851 0.000003217 0.000009103 0.000006658 -0.000003078 -0.000002902 -0.000003375 0.000006152 0.000004152 0.000000496 -0.000019420 -0.000001928 -0.000016795 -0.000004688 0.000003482 -0.000002312 -0.000005839 -0.000000774 0.000001928 -0.000000061 -0.000000027 0.000007743 0.000006376 0.000000587 0.000001156 0.000004798 -0.000000704 -0.000001492 -0.000002711 -0.000008502 -0.000004113 -0.000001163 0.000000265 0.000001844 0.000000187 -0.000002397 0.000003026 -0.000009302 -0.000010568 0.000003010 0.000001009 -0.000000051 -0.000002314 0.000002761 -0.000008811 -0.000004220 -0.000004503 0.000000665 -0.000002738 0.000004937 -0.000001302 0.000004283 -0.000004419 -0.000001095 -0.000002395 0.000004685 0.000000026 0.000004464 0.000005690 0.000000723 -0.000001454 -0.000002602 0.000003323 -0.000003099 254.17609999999985 AuxInfo=1/0/N:17,16,12,19,14,15,9,7,11,10,6,8,5,13,20,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:37OOONCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s8;s6;s1s11;s12s13;s10;s10;s11;s2s15;s16;s3s18s19;s5;s7;s7;s9;s9;s4;s12;s14;s15;s16;s17;s17;s17;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000132224 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:17,16,12,19,14,15,9,7,11,10,6,8,5,13,20,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:37OOONCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s8;s6;s1s11;s12s13;s10;s10;s11;s2s15;s16;s3s18s19;s5;s7;s7;s9;s9;s4;s12;s14;s15;s16;s17;s17;s17;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23567.inp" -scrdir="/scratch/" chk=000132224-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132224 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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| 0.000340 0.000070 0.089723 0.028011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.8761013097 234 548 234 72 72 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 37 37 37 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 0 254.17609999999985 AuxInfo=1/0/N:17,16,12,19,14,15,9,7,11,10,6,8,5,13,20,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:37OOONCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s8;s6;s1s11;s12s13;s10;s10;s11;s2s15;s16;s3s18s19;s5;s7;s7;s9;s9;s4;s12;s14;s15;s16;s17;s17;s17;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.040470 0.000000 9.718718 2.696843 0.000000 6.154678 5.155567 6.706492 0.000000 5.779714 5.001883 5.776001 2.467129 0.000000 4.245239 5.360040 6.548264 2.803689 1.535178 0.000000 6.494991 5.507181 6.486964 1.470014 1.555281 2.532142 0.000000 3.717278 5.784297 7.423490 2.471996 2.592411 1.422224 2.862965 0.000000 4.953042 5.884546 7.672685 1.468999 3.019024 2.559842 2.455907 1.526322 0.000000 6.554443 3.730199 4.244447 3.175229 1.532241 2.563262 2.558677 3.618265 3.995524 0.000000 2.415853 6.608879 8.401130 3.777482 3.900393 2.478407 4.274409 1.425342 2.537714 4.837433 0.000000 3.740146 5.828200 6.776651 4.211401 2.540285 1.415729 3.837024 2.442796 3.849317 3.206351 2.838630 0.000000 1.414524 6.976114 8.552189 4.900640 4.365450 2.831177 5.132920 2.440814 3.832850 5.176593 1.416739 2.433411 0.000000 2.468572 6.626745 7.806980 5.086778 3.847927 2.458811 4.971647 2.830416 4.356648 4.513124 2.468661 1.406099 1.414712 0.000000 6.566653 2.432242 3.689702 3.242979 2.570065 3.104219 3.256981 3.775261 4.014172 1.419083 4.859013 3.772352 5.287069 4.835150 0.000000 7.642402 4.217474 3.774063 4.422010 2.552747 3.713708 3.533410 4.924862 5.337460 1.417554 6.109145 4.043405 6.280314 5.394974 2.445498 0.000000 2.821523 7.458954 9.516276 4.384351 5.161686 3.877142 5.194045 2.569902 2.950931 6.097049 1.517811 4.356289 2.541937 3.852519 5.948173 7.437025 0.000000 7.650389 1.401272 2.382302 4.500064 3.858798 4.446152 4.518258 5.136727 5.345461 2.448635 6.126605 4.910707 6.447575 5.914308 1.405071 2.816228 7.174972 0.000000 8.602644 3.727982 2.510374 5.428070 3.863321 4.905680 4.737656 6.046978 6.414774 2.465951 7.172309 5.133790 7.296225 6.390945 2.836640 1.416238 8.464204 2.453049 0.000000 8.599475 2.441607 1.419049 5.451727 4.362365 5.192624 5.130300 6.126227 6.410013 2.830693 7.172115 5.490927 7.361538 6.609407 2.447662 2.433205 8.343096 1.420723 1.405040 0.000000 6.180323 5.840497 6.205913 3.383840 1.109621 2.149001 2.155134 3.339455 3.872616 2.135799 4.525241 2.724373 4.792466 4.071955 3.440737 2.572262 5.848098 4.582361 3.986133 4.795269 0.000000 7.555889 5.429588 6.116229 2.109768 2.191067 3.479171 1.103953 3.921453 3.394639 2.662673 5.343120 4.696451 6.179450 5.924808 3.368792 3.321108 6.235467 4.402011 4.381587 4.826011 2.599334 0.000000 6.545776 6.614261 7.517667 2.159921 2.184230 2.893410 1.120159 3.100827 2.700570 3.477454 4.385596 4.101012 5.239699 5.137783 4.319335 4.301767 5.228219 5.600588 5.602366 6.141109 2.348163 1.797544 0.000000 5.188444 6.982375 8.678811 2.168432 3.633024 3.196849 2.856592 2.155199 1.123527 4.831549 2.882345 4.408755 4.187665 4.817403 5.038672 6.085731 3.018684 6.390288 7.260054 7.381734 4.267988 3.786994 2.650309 0.000000 5.026572 5.824166 7.914287 2.104163 3.922481 3.357726 3.393077 2.165664 1.106443 4.649851 2.734282 4.530783 4.097535 4.837597 4.339639 6.044398 2.690882 5.547083 6.977494 6.760263 4.867159 4.204376 3.749821 1.784886 0.000000 7.001556 5.507689 7.093897 1.024445 3.371191 3.826691 2.109931 3.389821 2.102157 3.931468 4.595188 5.235704 5.810134 6.086211 3.882775 5.076256 4.960157 4.982298 5.975388 5.927994 4.216046 2.351444 2.648253 2.533183 2.422922 0.000000 4.632070 5.871724 6.376430 4.835114 2.716512 2.172052 4.202843 3.434964 4.728839 3.083779 3.934979 1.096357 3.427789 2.168729 3.859002 3.541929 5.452624 4.816989 4.577208 5.118557 2.588000 4.884339 4.495326 5.296648 5.465422 5.843440 0.000000 2.722007 7.227654 8.214989 6.152670 4.718084 3.452794 5.953763 3.928562 5.454785 5.243662 3.461764 2.178101 2.186271 1.098154 5.586713 5.940886 4.727597 6.526415 6.841000 7.096092 4.797080 6.861165 6.102348 5.893465 5.913439 7.160057 2.503237 0.000000 5.975002 2.657911 4.544200 2.745506 2.786670 2.910577 3.223486 3.169544 3.289858 2.185094 4.160015 3.739849 4.760648 4.594041 1.092426 3.440578 5.081792 2.162037 3.928959 3.434383 3.830079 3.555402 4.257354 4.386275 3.415553 3.379826 4.121662 5.448534 0.000000 7.916051 5.313879 4.675575 4.856830 2.748657 3.970545 3.701481 5.265870 5.723954 2.179813 6.445550 4.197984 6.551106 5.578350 3.440087 1.096412 7.817394 3.912639 2.174746 3.424218 2.305449 3.475841 4.219442 6.314166 6.564208 5.517621 3.562250 6.062056 4.350126 0.000000 3.483797 6.993722 9.255349 4.360477 5.456946 4.284667 5.410506 2.958221 3.045582 6.183479 2.180451 4.873221 3.222048 4.462862 5.786397 7.575074 1.107895 6.905251 8.474415 8.176405 6.291402 6.366520 5.624423 3.338877 2.398829 4.818220 5.948785 5.343419 4.805532 8.091309 0.000000 3.680096 8.028057 10.036765 4.258063 5.310208 4.203011 5.058521 2.842923 2.797417 6.407999 2.181375 4.878652 3.332439 4.547928 6.381002 7.737681 1.106369 7.673099 8.847926 8.812320 5.936850 6.082456 4.910626 2.466886 2.629137 4.694807 5.956242 5.467424 5.537201 8.035789 1.780584 0.000000 2.321176 8.262506 10.310975 5.462549 6.033140 4.640644 6.194113 3.470031 4.031065 6.962635 2.165594 4.843709 2.626905 4.038626 6.825383 8.261119 1.100053 8.012636 9.279343 9.162774 6.636880 7.257428 6.172638 4.025235 3.780382 6.058080 5.918555 4.720185 5.983543 8.610039 1.782959 1.790374 0.000000 9.498831 4.616241 2.792096 6.412951 4.739076 5.826856 5.599427 7.036062 7.426824 3.459897 8.155188 5.944485 8.203629 7.202854 3.934291 2.187210 9.485402 3.450044 1.097660 2.177284 4.665567 5.154791 6.374875 8.222052 8.034899 6.930240 5.251879 7.556390 5.026614 2.508930 9.536902 9.855368 10.280450 0.000000 0.988786 8.387309 9.892421 6.880823 6.203730 4.697168 7.088396 4.424197 5.769158 6.893606 3.249864 3.906779 1.986196 2.510911 6.960975 7.859004 3.806537 7.965570 8.771193 8.812726 6.496846 8.124456 7.146471 6.037222 5.909143 7.777174 4.625889 2.338589 6.479420 8.087646 4.439492 4.648153 3.281989 9.602922 0.000000 8.904204 0.993522 2.140565 6.067922 5.787813 6.231152 6.327181 6.739480 6.857211 4.407097 7.561461 6.611901 7.858782 7.425503 3.243974 4.626093 8.435028 1.958647 3.840828 2.440968 6.540306 6.146579 7.436202 7.947178 6.810898 6.381720 6.539956 7.947992 3.618875 5.703112 7.964809 9.018416 9.217790 4.551127 9.193970 0.000000 10.398585 3.681511 0.986484 7.397267 6.272087 7.137586 7.020436 8.118963 8.406406 4.756715 9.125218 7.290281 9.214400 8.366267 4.439763 4.007698 10.304498 3.238008 2.609295 2.005605 6.552558 6.578173 7.996272 9.372079 8.727415 7.790037 6.765624 8.709117 5.376032 4.744649 10.104209 10.806042 11.091808 2.477608 10.520271 3.101779 0.000000 C16H17NO3 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 0 254.17609999999985 AuxInfo=1/0/N:17,16,12,19,14,15,9,7,11,10,6,8,5,13,20,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:37OOONCC3CC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s8;s6;s1s11;s12s13;s10;s10;s11;s2s15;s16;s3s18s19;s5;s7;s7;s9;s9;s4;s12;s14;s15;s16;s17;s17;s17;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6102393 0.1879830 0.1782132 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= 11935 NPrTT= 61197 LenC2= 10600 LenP2D= 34434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.821605294106 -898.897171035877 -0.075565741771 -899.105754644002 -0.208583608126 -899.130189742828 -0.024435098826 -899.155651956914 -0.025462214086 -899.157950706218 -0.002298749304 -899.158021084235 -0.000070378017 -899.158045291766 -0.000024207531 -899.158046699816 -0.000001408050 -899.158199203234 -0.000152503418 -899.158199472951 -0.000000269717 -899.158199436833 0.000000036118 -899.158199589679 -0.000000152846 -899.158199596887 -0.000000007208 -899.158199597135 -0.000000000248 -899.158199597179 -0.000000000044 -899.158199597192 -0.000000000013 -899.158199597 17 8.947507085850e+02 -5.114052966194e+03 1.812267956702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501016. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.06D+02 7.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.84D+01 1.45D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.13D-01 6.71D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.11D-04 1.45D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.74D-08 2.33D-05. 9 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.41D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.58D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.541 -4.630 162.229 -18.248 7.365 166.241 402.783 -14.217 291.297 -46.139 15.994 351.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3151.600S 2017-07-15T15:22:26.000+02:00 -18.80098 -18.78461 -18.77543 -13.97827 -9.96102 -9.95534 -9.95420 -9.92170 -9.91735 -9.90644 -9.90504 -9.90437 -9.90410 -9.90161 -9.89902 -9.89883 -9.89551 -9.89492 -9.88667 -9.88007 -0.97921 -0.96062 -0.94892 -0.83038 -0.77227 -0.76694 -0.71725 -0.69136 -0.67176 -0.66769 -0.64959 -0.61113 -0.59091 -0.57470 -0.55971 -0.54238 -0.51938 -0.51247 -0.49343 -0.46635 -0.45812 -0.45176 -0.42747 -0.42338 -0.40886 -0.39868 -0.38880 -0.38504 -0.37393 -0.36908 -0.36684 -0.36330 -0.35341 -0.34969 -0.34004 -0.33391 -0.33132 -0.32383 -0.31542 -0.30654 -0.30285 -0.30128 -0.29004 -0.28329 -0.27667 -0.27029 -0.26551 -0.20765 -0.20346 -0.18246 -0.17729 -0.16331 -0.02909 -0.02495 -0.01824 -0.00699 0.01684 0.03787 0.06544 0.07585 0.08837 0.09416 0.10507 0.10775 0.11173 0.11881 0.12986 0.13311 0.13905 0.14572 0.14761 0.15240 0.15720 0.16189 0.17154 0.17397 0.18110 0.18502 0.19346 0.19465 0.20347 0.20806 0.21620 0.23201 0.23289 0.24204 0.25169 0.25930 0.26217 0.26878 0.27381 0.28338 0.29177 0.30247 0.31294 0.31645 0.32837 0.33255 0.34100 0.34835 0.35194 0.35852 0.35930 0.36323 0.37656 0.37996 0.38343 0.38691 0.39401 0.39439 0.40332 0.40655 0.40823 0.41547 0.42284 0.42418 0.42703 0.43698 0.44334 0.44984 0.46267 0.46404 0.47042 0.49149 0.49680 0.50809 0.51527 0.52140 0.53082 0.54573 0.55904 0.57188 0.58494 0.58675 0.59815 0.62031 0.63456 0.64268 0.65227 0.67049 0.67704 0.68711 0.71004 0.71787 0.72789 0.73685 0.74844 0.76928 0.78250 0.78741 0.79126 0.79964 0.83197 0.85174 0.86606 0.87604 0.87966 0.89394 0.90253 0.93667 0.94087 0.95922 0.96425 0.98770 0.99353 1.00363 1.01908 1.03187 1.04120 1.05171 1.06782 1.09118 1.11154 1.12255 1.13038 1.14449 1.16068 1.17449 1.18173 1.18993 1.20979 1.22208 1.26437 1.27590 1.31676 1.39257 1.41265 1.42526 1.45332 1.50814 1.54027 1.71216 1.73893 1.76100 22.27735 22.37248 22.55009 22.57436 22.58983 22.59741 22.61711 22.63213 22.65561 22.66610 22.70733 22.72102 22.74188 22.74888 22.79884 22.84051 31.51886 41.50915 41.52920 41.54071 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 O O O N 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 H -0.447357 -0.440695 -0.489215 -0.316061 -0.380597 0.383891 -0.475733 0.125069 -0.528560 0.574230 0.185269 -0.415437 0.119292 -0.419932 -0.462604 -0.508766 -0.830102 0.187111 -0.333558 0.113868 0.216120 0.228848 0.194629 0.201767 0.236452 0.271161 0.239304 0.213856 0.284176 0.229124 0.230225 0.218143 0.276164 0.215879 0.354742 0.379791 0.369506 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 O O N C C C C C C C C C C C C C C C C -0.092615 -0.060904 -0.119708 -0.044900 -0.164476 0.383891 -0.052256 0.125069 -0.090341 0.574230 0.185269 -0.176133 0.119292 -0.206076 -0.178429 -0.279642 -0.105571 0.187111 -0.117679 0.113868 0.00000 6.06916504e-01 3.95869160e-02 -1.10844705e+00 2.42540633e+02 -4.62953133e+00 1.62229000e+02 -1.82484094e+01 7.36532974e+00 1.66240596e+02 -0.0008 -0.0005 0.0003 3.8049 5.7216 12.1339 20.6636 36.9820 43.9758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1344 36.9741 43.9453 107.2667 123.9211 127.3964 144.2461 169.9846 219.1727 231.4310 247.0414 255.4584 267.1852 282.4018 309.5027 323.2298 328.7756 347.6809 357.8775 413.9767 428.2660 444.2605 455.7544 476.3443 477.7859 502.2531 515.3457 535.6895 559.0159 580.8214 595.9072 630.4192 667.5316 700.1297 717.6646 740.2377 743.1874 759.7403 783.6530 798.0417 824.1351 850.7415 878.8901 902.1588 910.1478 925.9544 939.0481 974.4174 980.8054 1010.6966 1040.3663 1046.4946 1072.2935 1081.9761 1138.9164 1146.3066 1149.4327 1170.7129 1180.1420 1190.7565 1200.6525 1220.6450 1227.1855 1239.7722 1241.5136 1259.1255 1261.1164 1268.0640 1296.9099 1318.7189 1335.1781 1374.0497 1392.6579 1399.8822 1408.8385 1432.1394 1444.3061 1462.3725 1465.9366 1470.2615 1472.7424 1483.8279 1486.3295 1498.2109 1599.6201 1606.8859 1620.8449 1626.8264 2807.5656 2849.7459 2971.5723 2973.6036 3010.8970 3041.5313 3052.7019 3107.3501 3112.0058 3114.9886 3136.4867 3137.1757 3183.0481 3497.0187 3525.6866 3587.4891 3624.0804 5.1553 5.9049 4.3473 4.4227 1.5636 1.7470 4.4607 3.8264 4.0709 3.9160 1.3024 2.7518 3.5507 5.0681 2.3475 3.6476 3.4148 1.2801 5.5709 3.0817 3.1625 4.0872 3.4010 3.2648 1.2138 3.7381 4.7024 1.9486 5.8029 4.3671 3.4773 3.9825 5.3910 3.7693 3.5611 3.3411 4.5350 5.0516 1.4839 1.5800 3.7435 3.2460 1.7798 1.5196 2.4076 1.5041 2.3382 2.5559 2.0975 2.1151 1.5551 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