Gaussian 09 GINC-KIMIK2077 CBGUSER 000198854 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.16040319999985 0 1 AuxInfo=1/0/N:19,15,17,18,6,7,8,9,14,10,13,16,12,11,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:38FOO1NNCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s4;s3s5s10;s5;;s12s13;s13;s1s12;s13;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10786.inp" -scrdir="/scratch/" chk=000198854.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198854 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 17 17 18 19 19 19 16 8 9 11 6 7 10 11 12 30 8 20 21 9 22 23 24 25 26 27 11 28 29 14 16 14 15 17 31 19 32 33 18 18 34 35 36 37 38 1.3379 1.4422 1.4408 1.2173 1.5015 1.5006 1.4935 1.4024 1.4266 1.0303 1.5366 1.1117 1.1118 1.5382 1.1107 1.1115 1.1044 1.1044 1.1043 1.1045 1.5333 1.1149 1.1153 1.4038 1.4178 1.4024 1.506 1.4025 1.098 1.5282 1.1107 1.1092 1.3927 1.3971 1.0881 1.0903 1.0965 1.0955 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 6 6 7 11 11 12 4 4 4 8 8 20 4 4 4 9 9 22 2 2 2 6 6 24 2 2 2 7 7 26 4 4 4 11 11 28 3 3 5 5 5 14 14 14 15 12 12 13 13 13 13 19 19 32 1 1 12 13 13 18 16 16 17 15 15 15 36 36 37 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 7 10 10 12 30 30 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 5 10 10 14 16 16 15 17 17 13 31 31 19 32 33 32 33 33 12 18 18 18 34 34 17 35 35 36 37 38 37 38 38 112.307 110.1182 110.6658 110.7679 125.6507 117.2324 116.869 108.4661 112.9078 108.5388 109.8294 109.9618 107.108 108.3023 108.6311 112.9089 109.7761 109.7314 107.4605 110.4656 109.0915 102.4308 111.9011 112.1722 110.3524 110.5404 102.4822 109.1182 112.1173 111.7884 110.3852 110.8112 109.9123 114.2765 107.8355 107.7439 105.9649 123.8097 120.7685 115.363 122.6516 119.8551 117.4896 119.5853 120.2476 120.1657 120.7966 119.6556 119.5477 110.8956 110.261 110.5509 109.7868 109.9444 105.2559 119.9729 117.7114 122.3157 120.1679 120.1827 119.6492 118.9821 120.5658 120.4521 111.5247 111.2127 111.3069 107.7652 107.2444 107.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 12 12 30 30 11 11 30 30 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 28 28 29 29 5 5 16 16 5 5 14 14 15 15 17 17 14 14 14 17 17 17 14 14 15 15 13 13 13 32 32 32 33 33 33 1 1 12 12 13 13 34 34 2 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 6 24 25 7 26 27 8 20 21 8 20 21 9 22 23 9 22 23 11 28 29 11 28 29 3 10 3 10 14 16 14 16 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 3 5 3 5 3 5 13 31 13 31 1 18 1 18 12 31 12 31 19 32 33 19 32 33 18 34 18 34 36 37 38 36 37 38 36 37 38 17 35 17 35 16 35 16 35 58.8656 -64.5342 178.5189 -58.9845 -178.6374 64.3413 58.9833 -62.9796 178.4297 -178.2132 59.8239 -58.7668 -58.958 -178.1407 62.7662 178.2985 59.1157 -59.9774 76.3797 -164.5305 -45.5643 -161.1953 -42.1054 76.8607 1.4114 178.6354 175.4907 -7.2853 -4.618 176.0971 -178.7165 1.9986 -57.8191 63.9369 -171.4096 66.0063 -172.2377 -47.5842 -176.3689 -54.6129 70.0406 57.9783 171.6453 -63.7868 176.4362 -69.8968 54.6711 -65.6785 47.9885 172.5564 -142.2287 40.4556 97.4372 -79.8785 -16.5367 166.1476 -179.2807 0.6137 0.0202 179.9146 -0.8483 179.1205 179.8304 -0.2008 179.7629 -0.1316 0.1874 -179.7071 -87.3557 34.4593 150.4316 92.2202 -145.9648 -29.9925 -0.2218 179.6125 -179.7949 0.0394 -59.6767 179.9978 60.0511 178.2312 57.9057 -62.041 62.8885 -57.437 -177.3836 -179.8617 0.1243 0.1689 -179.8452 0.0458 -179.9401 -179.7893 0.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 9996 LenP2D= 31810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.52D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00392 0.00515 0.00583 0.00734 0.00841 0.01115 0.01340 0.01478 0.01510 0.01664 0.01762 0.01961 0.02033 0.02048 0.02078 0.02096 0.02127 0.02157 0.03115 0.03224 0.03508 0.04164 0.04337 0.04824 0.04994 0.05183 0.05459 0.05483 0.05553 0.05581 0.05722 0.06218 0.06294 0.06444 0.08465 0.08727 0.08854 0.09010 0.09314 0.09817 0.10801 0.11602 0.11838 0.12816 0.13256 0.13898 0.14854 0.15486 0.15881 0.15986 0.15997 0.16004 0.16008 0.16065 0.16182 0.18530 0.21642 0.21862 0.21934 0.22932 0.23405 0.23715 0.24140 0.24804 0.24938 0.25074 0.27224 0.27540 0.28888 0.29645 0.30399 0.31670 0.31762 0.32020 0.32083 0.32270 0.32422 0.32427 0.32485 0.32507 0.32630 0.32660 0.32804 0.33196 0.33208 0.33264 0.33287 0.33976 0.34104 0.34187 0.34542 0.34790 0.35058 0.37935 0.38328 0.40442 0.40869 0.41244 0.42963 0.43723 0.44728 0.44834 0.45548 0.46510 0.47420 0.54173 0.91740 RFO step: Lambda=-3.18136748D-08. 1 2 0.00111766 0.00000060 0.00000039 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.68796 2.78229 2.78131 2.39418 2.81871 2.81298 2.79644 2.61424 2.66439 1.96348 2.90540 2.10849 2.09046 2.90787 2.09031 2.10870 2.10115 2.08245 2.08294 2.10058 2.92513 2.09141 2.10081 2.68147 2.67882 2.67851 2.87769 2.68072 2.06579 2.93415 2.09076 2.09128 2.63837 2.67363 2.07042 2.06708 2.08846 2.08902 2.08791 1.91577 1.93314 1.97167 2.00481 2.24898 1.94868 2.08525 1.91244 1.93466 1.90374 1.91194 1.91499 1.88584 1.91072 1.90195 1.94326 1.91248 1.90501 1.89017 1.93718 1.91723 1.84264 1.91340 1.93957 1.91275 1.93967 1.84273 1.91581 1.93821 1.91238 1.91400 1.95818 1.90734 1.98665 1.86853 1.87243 1.86484 2.20594 2.12597 1.95093 2.17678 2.05586 2.05052 2.09204 2.08519 2.10549 2.10942 2.06233 2.11142 1.96004 1.91640 1.91666 1.89990 1.90347 1.86483 2.04566 2.08726 2.15023 2.10666 2.09230 2.08422 2.06435 2.09041 2.12840 1.93655 1.93454 1.93370 1.88886 1.88069 1.88760 1.02272 -1.09616 3.12611 -1.02320 -3.12638 1.09509 1.00072 -1.11152 3.09733 -3.00526 1.16568 -0.90865 -0.99870 -3.09013 1.10928 3.02481 0.93339 -1.15039 1.47527 -2.73828 -0.65522 -2.56740 -0.49777 1.58530 0.02106 3.13432 3.13676 -0.03317 -0.03729 3.09612 3.13195 -0.01783 -1.01190 1.10924 -3.05687 1.11403 -3.04802 -0.93095 -3.10163 -0.98050 1.13658 1.01165 3.05745 -1.10865 3.09660 -1.14078 0.97630 -1.11941 0.92639 3.04347 -2.87599 0.29244 1.31480 -1.79995 -0.68171 2.48673 3.13673 0.00118 0.00330 -3.13225 -0.00507 -3.13825 3.12894 -0.00425 3.10805 -0.03976 -0.00077 3.13461 -1.48616 0.63027 2.67586 1.62227 -2.54448 -0.49889 -0.00108 -3.13742 -3.10964 0.03720 -1.04441 3.13961 1.04392 3.11291 1.01375 -1.08194 1.08427 -1.01489 -3.11058 -3.13050 0.00419 0.00249 3.13719 0.00026 -3.13428 3.13663 0.00209 0.00003 0.00002 0.00002 0.00000 0.00000 0.00003 0.00006 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00003 -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 0.00000 -0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 -0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00007 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00009 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00005 -0.00004 0.00002 -0.00007 -0.00001 0.00002 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0.00003 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00008 0.00006 -0.00002 -0.00002 0.00006 0.00004 0.00002 -0.00001 -0.00006 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00012 0.00005 -0.00013 -0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00008 0.00008 -0.00003 -0.00005 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00005 -0.00010 -0.00007 0.00007 0.00001 0.00004 0.00004 0.00003 0.00008 -0.00003 -0.00004 0.00000 0.00079 0.00086 0.00081 0.00085 0.00093 0.00087 -0.00052 -0.00040 0.00021 0.00034 0.00019 0.00027 -0.00060 -0.00051 0.00001 -0.00001 0.00002 0.00010 0.00008 0.00010 -0.00001 -0.00003 0.00000 0.00003 0.00005 0.00003 0.00006 0.00007 0.00006 0.00001 0.00003 0.00001 -0.00057 -0.00068 -0.00068 -0.00080 -0.00066 -0.00078 0.00011 0.00021 0.00002 0.00012 -0.00001 -0.00006 0.00007 0.00002 0.00000 -0.00010 -0.00007 -0.00018 0.00135 0.00134 0.00135 0.00142 0.00141 0.00142 0.00008 0.00003 0.00001 -0.00005 -0.00022 -0.00023 -0.00023 -0.00025 -0.00026 -0.00026 -0.00020 -0.00021 -0.00021 -0.00007 -0.00008 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00003 2.68800 2.78234 2.78135 2.39418 2.81867 2.81306 2.79658 2.61422 2.66436 1.96346 2.90542 2.10849 2.09049 2.90787 2.09033 2.10870 2.10114 2.08245 2.08295 2.10058 2.92514 2.09142 2.10071 2.68150 2.67884 2.67854 2.87769 2.68068 2.06579 2.93419 2.09077 2.09127 2.63836 2.67369 2.07043 2.06706 2.08845 2.08902 2.08790 1.91573 1.93312 1.97168 2.00490 2.24904 1.94866 2.08522 1.91250 1.93470 1.90376 1.91193 1.91494 1.88578 1.91072 1.90198 1.94326 1.91248 1.90504 1.89011 1.93718 1.91721 1.84265 1.91341 1.93954 1.91278 1.93970 1.84273 1.91579 1.93819 1.91238 1.91400 1.95830 1.90739 1.98652 1.86851 1.87242 1.86484 2.20592 2.12591 1.95101 2.17686 2.05583 2.05047 2.09198 2.08521 2.10552 2.10943 2.06233 2.11141 1.96003 1.91644 1.91669 1.89988 1.90346 1.86480 2.04563 2.08723 2.15029 2.10666 2.09229 2.08423 2.06431 2.09047 2.12838 1.93654 1.93456 1.93372 1.88886 1.88069 1.88758 1.02270 -1.09619 3.12606 -1.02323 -3.12641 1.09508 1.00067 -1.11163 3.09726 -3.00520 1.16569 -0.90861 -0.99866 -3.09009 1.10936 3.02478 0.93335 -1.15039 1.47605 -2.73742 -0.65441 -2.56655 -0.49684 1.58617 0.02054 3.13392 3.13698 -0.03283 -0.03710 3.09639 3.13135 -0.01834 -1.01189 1.10923 -3.05685 1.11412 -3.04795 -0.93084 -3.10164 -0.98053 1.13658 1.01168 3.05750 -1.10862 3.09666 -1.14071 0.97636 -1.11940 0.92642 3.04348 -2.87656 0.29176 1.31412 -1.80075 -0.68237 2.48594 3.13684 0.00139 0.00332 -3.13213 -0.00507 -3.13831 3.12901 -0.00423 3.10805 -0.03986 -0.00084 3.13443 -1.48481 0.63161 2.67721 1.62369 -2.54307 -0.49747 -0.00100 -3.13739 -3.10963 0.03716 -1.04464 3.13938 1.04369 3.11266 1.01349 -1.08220 1.08407 -1.01510 -3.11079 -3.13057 0.00411 0.00248 3.13716 0.00022 -3.13430 3.13664 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003912 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.384546e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 15 15 15 16 17 17 18 19 19 19 16 8 9 11 6 7 10 11 12 30 8 20 21 9 22 23 24 25 26 27 11 28 29 14 16 14 15 17 31 19 32 33 18 18 34 35 36 37 38 1.4224 1.4723 1.4718 1.2669 1.4916 1.4886 1.4798 1.3834 1.4099 1.039 1.5375 1.1158 1.1062 1.5388 1.1061 1.1159 1.1119 1.102 1.1022 1.1116 1.5479 1.1067 1.1117 1.419 1.4176 1.4174 1.5228 1.4186 1.0932 1.5527 1.1064 1.1067 1.3962 1.4148 1.0956 1.0939 1.1052 1.1055 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 6 6 7 11 11 12 4 4 4 8 8 20 4 4 4 9 9 22 2 2 2 6 6 24 2 2 2 7 7 26 4 4 4 11 11 28 3 3 5 5 5 14 14 14 15 12 12 13 13 13 13 19 19 32 1 1 12 13 13 18 16 16 17 15 15 15 36 36 37 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 7 10 10 12 30 30 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 5 10 10 14 16 16 15 17 17 13 31 31 19 32 33 32 33 33 12 18 18 18 34 34 17 35 35 36 37 38 37 38 38 109.7655 110.7606 112.9686 114.8674 128.8571 111.6512 119.4758 109.5748 110.8478 109.0765 109.5458 109.721 108.0505 109.4764 108.9737 111.3404 109.5772 109.1493 108.2985 110.992 109.8491 105.5757 109.6297 111.1289 109.5925 111.1352 105.5805 109.7677 111.0511 109.5711 109.6643 112.1952 109.2826 113.8267 107.0591 107.2825 106.8473 126.3909 121.8089 111.78 124.7203 117.7921 117.486 119.8649 119.4725 120.6356 120.8607 118.163 120.9754 112.3018 109.8016 109.8165 108.8562 109.061 106.8467 117.2079 119.5915 123.199 120.7027 119.8797 119.4168 118.2788 119.7715 121.9485 110.9563 110.8411 110.793 108.2239 107.7558 108.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 12 12 30 30 11 11 30 30 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 28 28 29 29 5 5 16 16 5 5 14 14 15 15 17 17 14 14 14 17 17 17 14 14 15 15 13 13 13 32 32 32 33 33 33 1 1 12 12 13 13 34 2 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 6 24 25 7 26 27 8 20 21 8 20 21 9 22 23 9 22 23 11 28 29 11 28 29 3 10 3 10 14 16 14 16 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 3 5 3 5 3 5 13 31 13 31 1 18 1 18 12 31 12 31 19 32 33 19 32 33 18 34 18 34 36 37 38 36 37 38 36 37 38 17 35 17 35 16 35 16 58.5978 -62.8056 179.1131 -58.625 -179.1284 62.7443 57.3368 -63.6857 177.4639 -172.1889 66.7887 -52.0618 -57.2214 -177.0512 63.5573 173.3089 53.4791 -65.9123 84.5266 -156.8921 -37.5415 -147.1011 -28.5198 90.8308 1.2069 179.5833 179.7233 -1.9002 -2.1364 177.3944 179.4475 -1.0216 -57.9776 63.5545 -175.146 63.8291 -174.6388 -53.3393 -177.7105 -56.1784 65.1211 57.9632 175.1791 -63.5211 177.4221 -65.362 55.9378 -64.1376 53.0783 174.3781 -164.7821 16.7557 75.3325 -103.1297 -39.059 142.4789 179.7213 0.0675 0.1891 -179.4647 -0.2903 -179.8086 179.2751 -0.2432 178.0782 -2.2778 -0.0441 179.5999 -85.1508 36.1117 153.3156 92.9494 -145.7882 -28.5843 -0.0618 -179.761 -178.1693 2.1315 -59.8403 179.8863 59.8125 178.3567 58.0833 -61.9905 62.1242 -58.1492 -178.223 -179.3646 0.2401 0.1428 179.7475 0.0149 -179.5808 179.7154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.16040319999985 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13090 0.86138 1.02163 0.90864 1.32040 1.28828 1.34220 0.43146 0.42389 0.44916 1.13234 0.85941 0.94598 0.88300 1.11874 1.01402 1.30079 0.34748 0.18466 0.44633 1.13241 0.85926 0.96937 0.83906 1.24896 1.04020 1.13124 0.37382 0.28617 0.33750 1.15951 0.83078 0.83684 0.77700 0.99372 0.95684 1.02615 0.21305 0.11628 0.23093 1.15913 0.83113 0.82020 0.75912 0.99102 1.08670 1.04147 0.18390 0.34094 0.23843 1.17433 0.81419 0.73334 0.62160 0.92570 0.81727 0.89198 0.15448 0.10092 0.10848 1.17434 0.81419 0.73421 0.61320 0.84643 0.88205 0.90354 0.10809 0.15199 0.11575 1.17438 0.81416 0.74706 0.60108 0.82537 0.86716 0.90809 0.11874 0.14558 0.12254 1.17438 0.81415 0.74606 0.60291 0.94490 0.77109 0.88468 0.18631 0.08154 0.11812 1.17432 0.81406 0.73048 0.68366 0.85101 0.95202 0.84211 0.09536 0.21371 0.10883 1.17450 0.81401 0.79080 0.26125 0.89427 0.79907 0.80996 0.06224 0.10844 0.12861 1.17431 0.81404 0.75929 0.30154 0.82950 0.88403 0.88847 -0.03696 0.09819 0.00128 1.17437 0.81391 0.75723 0.38265 0.89923 0.82451 0.87276 -0.20293 0.03058 -0.12067 1.17430 0.81393 0.74606 0.58500 0.89683 0.83836 0.91035 0.08301 0.21888 0.23703 1.17423 0.81421 0.72154 0.68319 0.89965 0.89062 0.89692 0.15847 0.15940 0.14995 1.17434 0.81390 0.77408 0.29084 0.87054 0.80579 0.87349 0.05957 0.13365 0.09404 1.17434 0.81404 0.75008 0.53854 0.91760 0.83710 0.88017 0.21610 0.17665 0.11629 1.17431 0.81411 0.74989 0.52659 0.89242 0.85548 0.90132 0.04607 0.19346 0.19185 1.17424 0.81435 0.72870 0.66758 0.90973 0.91282 0.89454 0.20442 0.20234 0.17896 0.51094 0.28024 0.51111 0.26204 0.51216 0.27437 0.51181 0.28267 0.51507 0.28613 0.51480 0.26532 0.51518 0.26774 0.51521 0.28697 0.50674 0.25876 0.50632 0.26282 0.47883 0.17833 0.50153 0.17940 0.51212 0.27156 0.51360 0.28029 0.51926 0.23654 0.51234 0.23713 0.51426 0.26321 0.51548 0.26443 0.51352 0.25520 -0.0651 1.0945 -0.0993 1.1009 -109.5037 -110.6546 -115.4174 5.6625 -9.1433 -5.0556 2.3549 1.2040 -3.5588 5.6625 -9.1433 -5.0556 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0.000000 4.853659 1.471805 6.107719 2.472067 4.662613 2.874307 1.538780 2.408230 0.000000 4.715005 4.319157 2.463445 1.479815 2.428766 2.477376 2.501664 3.813611 3.828988 0.000000 4.089786 5.318682 1.266948 2.513267 1.383396 3.251043 3.790446 4.496402 4.893907 1.547913 0.000000 2.424168 6.163124 3.020718 4.007089 1.409933 4.486077 5.260695 5.133560 5.811444 3.808752 2.519741 0.000000 4.222774 8.569047 4.355663 6.422538 3.786904 6.787903 7.703049 7.440914 8.270565 5.996650 4.500368 2.466961 0.000000 3.712576 7.466308 2.988378 5.126394 2.506078 5.569785 6.428050 6.381110 7.130230 4.597957 3.087620 1.418973 1.417408 0.000000 5.745204 9.955597 5.024566 7.663594 5.051024 8.025982 8.966584 8.803230 9.654508 7.037544 5.492889 3.856636 1.522808 2.545115 0.000000 1.422406 6.200641 4.414755 4.603546 2.421002 4.966616 5.707634 5.200048 5.900154 4.800488 3.750847 1.417572 2.800591 2.424816 4.323020 0.000000 3.718991 8.558351 5.408829 6.779519 4.250662 7.084280 7.979332 7.453364 8.294786 6.645246 5.272455 2.843271 1.418576 2.449480 2.555952 2.413019 0.000000 2.435949 7.463104 5.444934 5.996545 3.727916 6.284838 7.091232 6.431250 7.208308 6.145763 4.980004 2.475107 2.462437 2.838388 3.858952 1.396163 1.414823 0.000000 6.471906 10.727307 5.503489 8.284431 5.696008 8.880206 9.460226 9.706528 10.231536 7.545871 6.043930 4.600050 2.554276 3.349061 1.552688 5.096076 3.430828 4.656677 0.000000 5.532231 2.768580 4.693893 2.157401 4.197115 1.115766 2.752551 2.180965 3.311163 2.811700 3.829735 5.423639 7.652451 6.387899 8.798607 6.021597 8.056606 7.333503 9.650531 0.000000 4.145368 3.432104 3.817261 2.127711 2.906314 1.106224 3.406779 2.176094 3.863201 2.665654 2.915165 3.896078 6.018357 4.851662 7.204457 4.447676 6.364172 5.685134 8.176494 1.798211 0.000000 5.112036 3.432708 4.936161 2.123700 4.032852 3.406375 1.106146 3.864017 2.175335 2.707139 3.880804 5.308894 7.686146 6.425925 8.914392 5.778121 7.982483 7.132795 9.230000 3.764867 4.232885 0.000000 6.010654 2.768571 5.299220 2.161008 4.738013 2.758116 1.115876 3.316152 2.177048 2.842318 4.327918 6.118219 8.522000 7.192959 9.714495 6.681466 8.899014 8.074705 10.220643 2.587907 3.769844 1.801059 0.000000 3.324259 2.125022 5.638303 2.751835 3.784153 2.179143 3.291191 1.111879 2.683159 4.080759 4.456405 4.545553 6.802141 5.867966 8.233063 4.362773 6.648937 5.527922 9.135041 3.100485 2.486979 4.080501 4.003299 0.000000 5.006570 2.062382 6.317244 3.440500 4.971625 2.190811 3.860348 1.101985 3.334673 4.651858 5.274731 5.842916 8.010265 7.015555 9.335707 5.866767 7.995386 7.001232 10.356900 2.489650 2.562643 4.897366 4.104377 1.808973 0.000000 5.815018 2.062189 7.029966 3.437240 5.686202 3.856979 2.191182 3.335074 1.102244 4.673624 5.848126 6.842050 9.296777 8.155230 10.676845 6.906031 9.303753 8.192716 11.186837 4.099284 4.896286 2.562252 2.481938 3.668697 4.113694 0.000000 4.038334 2.123311 6.123987 2.748008 4.346673 3.286521 2.179309 2.681159 1.111578 4.094667 4.866977 5.317772 7.723666 6.695176 9.160769 5.197378 7.603733 6.437550 9.705511 3.997857 4.079952 2.483324 3.096960 2.474031 3.666471 1.809738 0.000000 5.221685 4.811949 2.855741 2.120462 3.013248 3.392409 2.557950 4.585202 4.018497 1.106727 2.150813 4.329557 6.441855 5.056876 7.426888 5.314619 7.115146 6.638562 7.719334 3.652170 3.734312 2.322268 2.854783 4.824600 5.505076 4.688228 4.273244 0.000000 5.627609 4.674435 2.644446 2.180571 3.264875 2.647721 3.070087 4.143235 4.419936 1.111702 2.157399 4.567805 6.585705 5.179625 7.498978 5.643071 7.348258 6.951065 8.072780 2.557755 2.766665 3.442559 3.023245 4.627788 4.793483 5.198822 4.882932 1.781542 0.000000 2.327018 4.154812 3.207027 2.021397 1.039028 2.742226 3.183641 3.341673 3.706037 2.388460 2.013461 2.123481 4.590394 3.426070 5.949571 2.605772 4.807529 4.001195 6.591783 3.746327 2.607930 3.360879 4.102084 2.904397 4.253959 4.741678 3.326846 2.967342 3.335898 0.000000 4.582100 7.728240 2.272026 5.159562 2.744930 5.639057 6.472068 6.669368 7.375524 4.340990 2.797800 2.161656 2.190660 1.093169 2.765374 3.411447 3.448226 3.931382 3.410842 6.309912 4.922844 6.453251 7.109091 6.322158 7.299343 8.379901 7.081817 4.749541 4.758311 3.773972 0.000000 6.212484 9.981429 4.632488 7.594245 5.101268 7.873648 8.952829 8.788003 9.750784 6.834754 5.296902 4.095371 2.164378 2.702756 1.106383 4.820072 3.397322 4.583608 2.178378 8.536351 6.999796 8.962664 9.598288 8.339654 9.266240 10.786671 9.374439 7.272585 7.140679 6.071417 2.534775 0.000000 6.221915 10.619407 6.018079 8.491100 5.883209 8.740368 9.816890 9.411551 10.402544 7.965813 6.429578 4.605022 2.164777 3.414877 1.106660 4.821232 2.685299 4.082370 2.181247 9.536923 7.867619 9.815560 10.588777 8.783369 9.867929 11.441866 9.864810 8.418186 8.419506 6.720807 3.764629 1.777207 0.000000 4.604911 9.546148 6.429066 7.861013 5.345991 8.128342 9.047265 8.431924 9.306408 7.739619 6.354647 3.938887 2.182043 3.443064 2.764273 3.406530 1.095621 2.173663 3.533610 9.103966 7.386303 9.040723 9.979761 7.587920 8.926864 10.304576 8.573690 8.199624 8.430704 5.881641 4.358022 3.721072 2.477199 0.000000 2.657301 7.715098 6.465726 6.608389 4.580244 6.835233 7.592884 6.747056 7.500844 6.943406 5.899937 3.454702 3.464188 3.931921 4.752747 2.159265 2.199112 1.093853 5.497031 7.917662 6.301930 7.648835 8.616939 5.746823 7.268296 8.436354 6.637450 7.431558 7.785142 4.663694 5.024730 5.543613 4.805450 2.531904 0.000000 6.362716 10.914332 6.165411 8.600393 6.000671 9.254599 9.700198 9.948487 10.358010 7.993909 6.533421 4.823223 2.822929 3.776815 2.204470 5.048215 3.260925 4.423164 1.105166 10.103642 8.606545 9.413448 10.540125 9.280846 10.635720 11.283725 9.729962 8.121779 8.635733 6.793520 4.084899 3.104371 2.546158 3.178610 5.110947 0.000000 7.551854 11.737666 6.242164 9.242900 6.684478 9.808078 10.437190 10.690847 11.261713 8.421122 6.917612 5.627356 3.511898 4.311163 2.203231 6.162057 4.379365 5.676351 1.105463 10.527166 9.068552 10.208071 11.152511 10.153827 11.309637 12.219413 10.768874 8.584245 8.865389 7.614463 4.222141 2.515200 2.518925 4.324718 6.483188 1.790972 0.000000 6.351384 10.289278 4.813889 7.710152 5.230681 8.434044 8.819305 9.354956 9.698622 6.860500 5.415268 4.334782 2.820084 3.142153 2.202176 5.044908 3.868666 4.889394 1.104873 9.157673 7.813946 8.515749 9.538476 8.857134 10.073764 10.614413 9.228744 6.921039 7.386430 6.146903 2.981844 2.539452 3.104812 4.222694 5.811315 1.785187 1.789913 0.000000 0.7522543 0.1785917 0.1544175 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 11628 NPrTT= 59109 LenC2= 10076 LenP2D= 32104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.09D-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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -903.181394382748 -903.124303701061 0.057090681687 -903.422227707871 -0.297924006810 -903.461790578255 -0.039562870384 -903.527938352353 -0.066147774098 -903.531354547670 -0.003416195317 -903.531783359058 -0.000428811388 -903.531843864721 -0.000060505663 -903.531849559544 -0.000005694823 -903.531809043092 0.000040516452 -903.531809291898 -0.000000248806 -903.531809354309 -0.000000062411 -903.531809455069 -0.000000100760 -903.531809471431 -0.000000016363 -903.531809472171 -0.000000000739 -903.531809472235 -0.000000000064 -903.531809472254 -0.000000000020 -903.531809472 17 8.998287687645e+02 -4.978658710123e+03 1.741580366286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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. -2.56043468e-02 4.30605739e-01 -3.90783965e-02 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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042034216 0.038203947 0.025355486 0.018466111 -0.004513612 0.003310523 -0.029438039 -0.048959235 -0.042723114 0.005982487 -0.000417643 -0.015250737 0.000129888 0.002196358 0.006939866 -0.010337351 0.000954140 0.008630082 -0.005866324 0.007999471 0.006774162 0.002842692 -0.010730424 0.000751560 0.008042604 0.006011382 -0.006465671 0.001347050 0.006834463 0.006482328 0.023179597 0.043389267 0.035389992 0.011514623 0.005284538 -0.003534648 -0.002861263 -0.008208500 0.001362443 -0.002582762 -0.007702045 -0.010665734 0.000699934 -0.011732613 0.001849832 -0.029038812 -0.030188476 -0.022749655 -0.005786823 -0.000772127 0.001775391 -0.002683451 0.002027296 0.003310368 -0.004864249 0.000758852 -0.006751203 0.002072684 0.002162357 -0.003075714 0.002126245 0.002162276 -0.000260628 0.000136153 -0.002148001 0.001272001 0.001041224 -0.003556227 -0.000551263 -0.006202489 -0.000999703 0.001436119 -0.007192813 -0.002850774 0.000603973 -0.004337211 0.005734609 -0.002477529 -0.004610519 0.004525967 -0.000687750 0.001318576 -0.001642000 0.004835276 -0.000988156 -0.000995321 0.003347117 0.002722773 -0.003366265 -0.003978639 -0.000119282 0.002647326 0.005303079 -0.000603011 0.002784611 -0.000384006 -0.000171168 0.002364735 -0.000247447 -0.004517338 -0.001697597 0.001875718 0.002275444 0.002673503 0.002432677 -0.002940148 0.004084921 0.003060969 -0.004426891 -0.004161257 -0.003392967 0.003635800 0.001841802 -0.002902259 0.048959235 0.012392983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.550216271469 -903.550227791463 -0.000011519994 -903.550227554631 0.000000236832 -903.550227854027 -0.000000299396 -903.550227873717 -0.000000019691 -903.550227876742 -0.000000003025 -903.550227877099 -0.000000000357 -903.550227877062 0.000000000036 -903.550227877125 -0.000000000062 -903.550227877 9 8.991713622493e+02 -4.992066737139e+03 1.748655285170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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 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 -24.281326 -18.767884 -18.741510 -14.038464 -14.021799 -10.007238 -9.987988 -9.963386 -9.949724 -9.948826 -9.943923 -9.939296 -9.937106 -9.918834 -9.917537 -9.910559 -9.905298 -9.899720 -9.884776 -1.106081 -0.954066 -0.942021 -0.872925 -0.854754 -0.786048 -0.718471 -0.712098 -0.702834 -0.674767 -0.655762 -0.610130 -0.600607 -0.585456 -0.572790 -0.540415 -0.522920 -0.511873 -0.492626 -0.471491 -0.466190 -0.444819 -0.433286 -0.432213 -0.427001 -0.417128 -0.404378 -0.403444 -0.394501 -0.390256 -0.382141 -0.376899 -0.371631 -0.366714 -0.362455 -0.350395 -0.347327 -0.346630 -0.334679 -0.328054 -0.320862 -0.312782 -0.304757 -0.299560 -0.294965 -0.270665 -0.266977 -0.222209 -0.221822 -0.208773 -0.198781 -0.193171 -0.057638 -0.038580 -0.005031 0.026820 0.040819 0.069039 0.082836 0.089442 0.096016 0.099564 0.102993 0.105288 0.109222 0.113073 0.122671 0.126927 0.129862 0.140981 0.144854 0.149127 0.150706 0.152306 0.155487 0.161861 0.167578 0.171175 0.174561 0.184454 0.186762 0.193490 0.195090 0.199321 0.203031 0.218448 0.220802 0.223761 0.226996 0.236702 0.247851 0.260829 0.266992 0.273112 0.275042 0.288577 0.298528 0.301968 0.306233 0.308220 0.316109 0.319707 0.323879 0.334150 0.338416 0.339649 0.346432 0.358571 0.366227 0.368734 0.371634 0.376483 0.386213 0.392644 0.401918 0.403070 0.409600 0.413937 0.421793 0.439606 0.440292 0.454776 0.455180 0.471687 0.482880 0.490146 0.502473 0.509064 0.520310 0.548814 0.554013 0.592944 0.594636 0.618272 0.626679 0.634616 0.660384 0.690079 0.698494 0.714123 0.739615 0.762847 0.785874 0.796117 0.820383 0.840249 0.841267 0.867164 0.888033 0.893249 0.900085 0.903243 0.921880 0.930747 0.944189 0.949946 0.957217 0.966431 0.981414 0.989775 1.003250 1.042400 1.047389 1.060503 1.072853 1.080345 1.088836 1.099878 1.106779 1.108947 1.113266 1.120186 1.129302 1.147547 1.154465 1.169684 1.178149 1.187431 1.213409 1.264978 1.323046 1.326510 1.370988 1.417284 1.459442 1.491262 1.517469 1.700089 1.710806 1.945121 22.288040 22.418807 22.469631 22.526043 22.537810 22.572921 22.576463 22.592087 22.622034 22.636908 22.646634 22.658707 22.699334 22.781578 31.501403 31.522539 41.515120 41.557062 52.987697 37.168139 29.118281 29.117430 22.043702 22.049557 15.957458 15.955946 15.955400 15.958441 15.958483 15.956139 15.957727 15.957418 15.954418 15.955605 15.955106 15.953384 15.957507 15.957757 3.673180 2.434193 2.385310 2.065000 1.942071 1.591531 1.580374 1.501181 1.609990 1.662901 1.652556 1.733483 1.544098 1.527422 1.636220 1.417925 1.476446 1.518761 1.981878 1.307197 1.680203 1.295334 1.360671 1.326358 1.275628 1.314311 1.467871 1.661634 1.459948 1.523138 1.652186 1.298917 1.403170 1.401691 1.307658 2.010575 2.003012 1.733986 1.298045 1.184191 1.502379 2.113952 1.598511 1.330992 1.163137 1.602310 2.028842 1.712535 1.828302 2.259164 1.708621 1.948789 1.745919 1.608203 1.920438 2.410879 2.038166 1.151967 1.422331 1.466514 1.504843 1.423868 1.404016 1.529544 1.012694 1.415514 1.425643 1.683619 1.154814 1.412318 1.438504 1.228438 1.254845 1.297427 1.617928 1.606887 1.414366 1.136135 1.192459 1.363341 1.263987 1.500662 1.239725 1.461490 1.362115 1.456127 1.920399 1.808427 1.358916 1.357497 1.289393 1.320212 1.404312 1.407976 1.861106 1.295522 1.656567 1.519747 1.382097 1.622847 1.663754 1.584691 1.668634 1.694829 1.873047 2.006579 2.038104 1.838460 2.030373 2.168587 1.607275 1.841062 2.308363 1.736696 2.384929 1.966318 2.253741 1.915558 2.114322 2.431386 1.941634 2.025703 1.938619 1.983559 1.921504 2.025987 2.194527 2.096817 2.288317 2.121742 2.336275 2.611991 2.127292 2.423873 2.702628 2.387206 2.291372 2.430372 2.403396 2.440607 2.532913 2.300071 2.591331 2.598349 2.778442 2.795035 2.797073 2.796980 2.940947 2.908632 2.939547 2.876845 3.015528 2.977975 2.857112 2.935262 2.960183 3.006052 2.970773 3.010354 2.945564 2.817282 2.801457 2.740835 2.856817 2.594389 2.778575 2.698860 2.624602 2.691904 2.669539 2.615817 2.850583 2.676959 2.877802 2.801576 2.849265 2.935772 2.727273 3.068397 2.914166 2.816876 2.800897 3.315869 3.288850 3.250561 3.814633 5.177666 5.110974 6.417938 57.408085 57.406618 57.403849 57.412370 57.412169 57.407645 57.376655 57.403136 57.387624 57.390389 57.396009 57.380400 57.398183 57.385099 80.073870 80.070689 105.847318 105.844359 135.433868 8.991713622493D+02 PT4331.400S Fri Nov 3 03:53:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.177953 -0.232767 -0.218000 -0.141111 -0.452036 -0.342286 -0.343791 -0.324158 -0.324130 -0.465562 0.156856 0.286314 0.568358 -0.503749 -0.548197 0.109750 -0.420925 -0.345500 -0.687678 0.208812 0.226854 0.213462 0.205520 0.198794 0.219883 0.217083 0.197823 0.234495 0.230866 0.342838 0.319072 0.216320 0.206108 0.244201 0.250532 0.222528 0.220095 0.231278 0.00000 -10.00724 -9.98799 -9.96339 -9.94972 -9.94883 -9.94392 -9.93930 -9.93711 -9.91883 -9.91754 -9.91056 -9.90530 -9.89972 -9.88478 -1.10608 -0.95407 -0.94202 -0.87292 -0.85475 -0.78605 -0.71847 -0.71210 -0.70283 -0.67477 -0.65576 -0.61013 -0.60061 -0.58546 -0.57279 -0.54042 -0.52292 -0.51187 -0.49263 -0.47149 -0.46619 -0.44482 -0.43329 -0.43221 -0.42700 -0.41713 -0.40438 -0.40344 -0.39450 -0.39026 -0.38214 -0.37690 -0.37163 -0.36671 -0.36245 -0.35039 -0.34733 -0.34663 -0.33468 -0.32805 -0.32086 -0.31278 -0.30476 -0.29956 -0.29497 -0.27067 -0.26698 -0.22221 -0.22182 -0.20877 -0.19878 -0.19317 -0.05764 -0.03858 -0.00503 0.02682 0.04082 0.06904 0.08284 0.08944 0.09602 0.09956 0.10299 0.10529 0.10922 0.11307 0.12267 0.12693 0.12986 0.14098 0.14485 0.14913 0.15071 0.15231 0.15549 0.16186 0.16758 0.17117 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13098 0.86134 1.02351 0.92075 1.23436 1.33201 1.34990 0.42112 0.47531 0.47103 1.13243 0.85934 0.95058 0.90155 1.12947 1.01413 1.25635 0.36307 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0.72124 0.69101 0.88388 0.88915 0.90139 0.14231 0.15802 0.16627 1.17446 0.81387 0.77134 0.36339 0.79836 0.82820 0.87646 0.04217 0.16591 0.07118 1.17438 0.81408 0.74959 0.55565 0.91277 0.80956 0.89286 0.20580 0.20674 0.09339 1.17434 0.81412 0.75048 0.53520 0.89031 0.82523 0.91920 0.03706 0.21439 0.16882 1.17427 0.81438 0.72725 0.67960 0.90432 0.89539 0.89645 0.20444 0.18425 0.19410 0.51003 0.27621 0.51272 0.25854 0.51329 0.26994 0.51041 0.28371 0.51096 0.28759 0.51510 0.26298 0.51525 0.26515 0.51148 0.29003 0.50885 0.24842 0.50738 0.25690 0.46647 0.15606 0.50516 0.18149 0.51319 0.26921 0.51418 0.27966 0.51527 0.24453 0.50981 0.23973 0.51070 0.27006 0.51125 0.27091 0.51050 0.26010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.220319 -0.243222 -0.253891 -0.173805 -0.445999 -0.349937 -0.345301 -0.314005 -0.313539 -0.451449 0.146101 0.325029 0.558858 -0.509816 -0.541747 0.094653 -0.414814 -0.329150 -0.674451 0.213756 0.228740 0.216770 0.205877 0.201451 0.221921 0.219605 0.198490 0.242734 0.235726 0.377475 0.313351 0.217606 0.206166 0.240199 0.250461 0.219234 0.217840 0.229403 0.00000 -4.31040181e-02 3.25465635e-01 1.30817251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1096 0.8273 0.3325 0.8983 -105.3324 -111.2583 -119.1672 2.9294 -11.3447 -7.0769 6.5869 0.6610 -7.2479 2.9294 -11.3447 -7.0769 -169.4931 112.4312 3.7564 -0.7860 10.2449 -47.4014 -36.8742 44.9195 -3.7553 -18.9082 -7356.6946 -843.1436 -1455.0042 -576.3606 -441.0275 -604.0427 -163.6874 -197.8486 -210.9872 -1205.9190 -1408.5159 -399.8991 -90.0211 -22.3747 -238.9128 0 -903.5502279 2.281E-9 1.474E-5 4.8972006,0.4914217,-5.3886223,2.1779231,-8.4345009,-5.2614678 C01 [X(C14H19F1N2O2)] -0.043104 0.3254656 0.1308173 @ 0.000025430 0.000013599 0.000016055 0.000017654 -0.000003074 0.000010671 0.000000002 0.000006679 0.000001603 0.000011315 -0.000005818 0.000043229 0.000007493 -0.000017401 0.000015942 0.000013018 0.000012337 -0.000010151 0.000030477 0.000019176 0.000011760 -0.000016817 -0.000015798 0.000004575 -0.000009798 0.000001294 -0.000014753 -0.000040003 -0.000035608 -0.000054620 0.000017634 0.000019420 -0.000004766 0.000025890 0.000010157 -0.000010670 -0.000011636 0.000013046 0.000018273 -0.000021938 0.000007221 -0.000011022 0.000013310 -0.000001363 0.000008510 -0.000039446 -0.000034864 -0.000022163 -0.000010404 -0.000026342 -0.000018676 0.000026909 0.000022829 0.000029255 -0.000002319 0.000010493 -0.000008365 -0.000000879 -0.000005385 -0.000002683 -0.000002946 -0.000008130 -0.000001052 0.000001940 0.000004141 -0.000000031 -0.000002824 0.000002801 -0.000003054 0.000004862 -0.000004684 -0.000001719 0.000000849 -0.000009115 -0.000005717 0.000002617 -0.000000288 0.000002487 0.000003165 -0.000004465 0.000004985 0.000003076 0.000004119 -0.000001575 -0.000005147 0.000019801 0.000016331 -0.000023039 -0.000000414 -0.000010644 -0.000001702 -0.000000076 0.000004056 -0.000006046 -0.000002750 -0.000000944 -0.000004251 0.000005952 -0.000005498 -0.000001315 -0.000002353 0.000000127 -0.000001860 -0.000009995 -0.000002885 0.000000188 0.000001681 0.000002047 -0.000000969 0.000007336 -0.000001791 -0.000002489 0.000005842 0.000002873 247.16040319999985 AuxInfo=1/0/N:19,15,17,18,6,7,8,9,14,10,13,16,12,11,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:38FOO1NNCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s4;s3s5s10;s5;;s12s13;s13;s1s12;s13;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000198854 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.16040319999985 0 1 AuxInfo=1/0/N:19,15,17,18,6,7,8,9,14,10,13,16,12,11,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:38FOO1NNCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s4;s3s5s10;s5;;s12s13;s13;s1s12;s13;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11509.inp" -scrdir="/scratch/" chk=000198854-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 000198854 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000065 0.083616 0.027936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.584290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.6898429357 228 532 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.16040319999985 AuxInfo=1/0/N:19,15,17,18,6,7,8,9,14,10,13,16,12,11,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:38FOO1NNCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s4;s3s5s10;s5;;s12s13;s13;s1s12;s13;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143268 0.000000 5.052455 6.498632 0.000000 4.096495 2.897132 3.685461 0.000000 2.725391 5.075995 2.366147 2.649980 0.000000 4.419774 2.480609 4.291501 1.491596 3.307772 0.000000 4.975009 2.483401 4.907192 1.488567 3.934286 2.452498 0.000000 4.293726 1.472326 5.633505 2.474945 4.157167 1.537473 2.877913 0.000000 4.853659 1.471806 6.107720 2.472067 4.662613 2.874307 1.538780 2.408231 0.000000 4.715004 4.319157 2.463446 1.479814 2.428766 2.477376 2.501664 3.813611 3.828988 0.000000 4.089786 5.318682 1.266949 2.513267 1.383395 3.251043 3.790446 4.496402 4.893907 1.547913 0.000000 2.424168 6.163124 3.020719 4.007089 1.409933 4.486077 5.260695 5.133560 5.811445 3.808752 2.519741 0.000000 4.222774 8.569048 4.355663 6.422538 3.786904 6.787903 7.703049 7.440914 8.270565 5.996650 4.500368 2.466961 0.000000 3.712576 7.466308 2.988378 5.126394 2.506078 5.569785 6.428050 6.381110 7.130230 4.597957 3.087620 1.418973 1.417408 0.000000 5.745204 9.955596 5.024566 7.663593 5.051024 8.025982 8.966584 8.803230 9.654508 7.037544 5.492889 3.856636 1.522807 2.545115 0.000000 1.422406 6.200642 4.414755 4.603546 2.421002 4.966616 5.707635 5.200048 5.900155 4.800488 3.750847 1.417571 2.800591 2.424816 4.323019 0.000000 3.718991 8.558352 5.408829 6.779519 4.250662 7.084280 7.979332 7.453364 8.294787 6.645246 5.272455 2.843271 1.418577 2.449481 2.555952 2.413019 0.000000 2.435948 7.463104 5.444933 5.996544 3.727915 6.284837 7.091231 6.431249 7.208308 6.145762 4.980003 2.475106 2.462438 2.838388 3.858952 1.396162 1.414823 0.000000 6.471906 10.727307 5.503490 8.284430 5.696009 8.880206 9.460226 9.706528 10.231536 7.545872 6.043931 4.600050 2.554275 3.349062 1.552688 5.096075 3.430827 4.656677 0.000000 5.532232 2.768580 4.693894 2.157401 4.197116 1.115766 2.752551 2.180965 3.311164 2.811700 3.829735 5.423640 7.652452 6.387899 8.798607 6.021598 8.056606 7.333503 9.650531 0.000000 4.145368 3.432104 3.817261 2.127711 2.906313 1.106223 3.406779 2.176094 3.863201 2.665653 2.915164 3.896078 6.018357 4.851662 7.204457 4.447677 6.364172 5.685134 8.176493 1.798211 0.000000 5.112035 3.432708 4.936161 2.123700 4.032852 3.406375 1.106145 3.864018 2.175335 2.707138 3.880803 5.308894 7.686145 6.425924 8.914391 5.778121 7.982483 7.132794 9.230000 3.764867 4.232884 0.000000 6.010654 2.768571 5.299221 2.161009 4.738014 2.758117 1.115877 3.316153 2.177048 2.842318 4.327918 6.118220 8.522000 7.192959 9.714496 6.681467 8.899015 8.074705 10.220643 2.587907 3.769844 1.801059 0.000000 3.324258 2.125022 5.638303 2.751834 3.784152 2.179143 3.291191 1.111879 2.683159 4.080758 4.456404 4.545552 6.802141 5.867965 8.233063 4.362773 6.648937 5.527921 9.135041 3.100485 2.486979 4.080501 4.003299 0.000000 5.006570 2.062382 6.317244 3.440500 4.971625 2.190811 3.860348 1.101984 3.334673 4.651858 5.274730 5.842916 8.010265 7.015555 9.335707 5.866767 7.995386 7.001232 10.356900 2.489650 2.562644 4.897366 4.104378 1.808973 0.000000 5.815018 2.062189 7.029966 3.437240 5.686202 3.856979 2.191181 3.335074 1.102244 4.673624 5.848126 6.842050 9.296777 8.155230 10.676845 6.906032 9.303753 8.192716 11.186838 4.099284 4.896286 2.562252 2.481938 3.668697 4.113694 0.000000 4.038334 2.123312 6.123987 2.748008 4.346673 3.286521 2.179309 2.681160 1.111579 4.094667 4.866976 5.317772 7.723666 6.695176 9.160769 5.197378 7.603733 6.437549 9.705511 3.997857 4.079952 2.483324 3.096960 2.474031 3.666472 1.809738 0.000000 5.221686 4.811950 2.855741 2.120463 3.013249 3.392410 2.557950 4.585203 4.018497 1.106728 2.150813 4.329557 6.441855 5.056876 7.426888 5.314620 7.115146 6.638562 7.719334 3.652171 3.734312 2.322268 2.854783 4.824600 5.505077 4.688228 4.273244 0.000000 5.627609 4.674434 2.644445 2.180571 3.264875 2.647722 3.070087 4.143235 4.419936 1.111702 2.157398 4.567805 6.585704 5.179625 7.498978 5.643071 7.348259 6.951064 8.072780 2.557755 2.766664 3.442558 3.023246 4.627787 4.793482 5.198822 4.882932 1.781542 0.000000 2.327018 4.154812 3.207027 2.021397 1.039028 2.742226 3.183641 3.341674 3.706038 2.388460 2.013461 2.123481 4.590394 3.426069 5.949570 2.605772 4.807529 4.001194 6.591782 3.746328 2.607930 3.360879 4.102084 2.904396 4.253960 4.741678 3.326846 2.967343 3.335897 0.000000 4.582100 7.728240 2.272025 5.159561 2.744930 5.639056 6.472068 6.669368 7.375524 4.340990 2.797800 2.161656 2.190660 1.093169 2.765374 3.411447 3.448227 3.931381 3.410843 6.309912 4.922843 6.453250 7.109091 6.322157 7.299343 8.379901 7.081816 4.749541 4.758310 3.773972 0.000000 6.212484 9.981429 4.632488 7.594245 5.101268 7.873648 8.952828 8.788002 9.750784 6.834754 5.296902 4.095371 2.164378 2.702756 1.106383 4.820071 3.397323 4.583608 2.178377 8.536351 6.999796 8.962663 9.598288 8.339653 9.266240 10.786671 9.374438 7.272585 7.140678 6.071417 2.534775 0.000000 6.221915 10.619407 6.018078 8.491100 5.883209 8.740368 9.816890 9.411550 10.402544 7.965813 6.429578 4.605022 2.164777 3.414876 1.106660 4.821232 2.685299 4.082371 2.181246 9.536923 7.867619 9.815559 10.588777 8.783369 9.867929 11.441866 9.864809 8.418185 8.419505 6.720807 3.764629 1.777207 0.000000 4.604911 9.546148 6.429067 7.861013 5.345991 8.128342 9.047266 8.431924 9.306409 7.739619 6.354647 3.938887 2.182043 3.443064 2.764273 3.406530 1.095621 2.173664 3.533609 9.103967 7.386303 9.040723 9.979762 7.587921 8.926865 10.304576 8.573690 8.199624 8.430704 5.881641 4.358022 3.721072 2.477199 0.000000 2.657302 7.715098 6.465726 6.608389 4.580244 6.835234 7.592884 6.747056 7.500845 6.943406 5.899937 3.454702 3.464189 3.931921 4.752746 2.159265 2.199112 1.093854 5.497031 7.917663 6.301931 7.648835 8.616940 5.746823 7.268296 8.436354 6.637450 7.431559 7.785142 4.663695 5.024731 5.543613 4.805450 2.531904 0.000000 6.362716 10.914333 6.165411 8.600393 6.000671 9.254599 9.700198 9.948487 10.358010 7.993910 6.533421 4.823223 2.822929 3.776815 2.204470 5.048215 3.260925 4.423164 1.105166 10.103642 8.606545 9.413448 10.540125 9.280846 10.635720 11.283725 9.729962 8.121779 8.635733 6.793520 4.084900 3.104371 2.546157 3.178609 5.110947 0.000000 7.551854 11.737666 6.242164 9.242900 6.684478 9.808078 10.437190 10.690847 11.261713 8.421122 6.917612 5.627356 3.511898 4.311163 2.203231 6.162057 4.379364 5.676350 1.105462 10.527166 9.068551 10.208070 11.152511 10.153827 11.309637 12.219413 10.768874 8.584244 8.865388 7.614462 4.222142 2.515200 2.518924 4.324717 6.483188 1.790972 0.000000 6.351384 10.289278 4.813889 7.710152 5.230681 8.434044 8.819305 9.354957 9.698623 6.860500 5.415268 4.334782 2.820083 3.142154 2.202176 5.044908 3.868667 4.889394 1.104873 9.157674 7.813946 8.515749 9.538477 8.857134 10.073764 10.614413 9.228744 6.921039 7.386429 6.146903 2.981844 2.539452 3.104812 4.222694 5.811316 1.785187 1.789913 0.000000 C14H19FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.16040319999985 AuxInfo=1/0/N:19,15,17,18,6,7,8,9,14,10,13,16,12,11,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:38FOO1NNCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s4;s3s5s10;s5;;s12s13;s13;s1s12;s13;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7522543 0.1785917 0.1544175 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= 11628 NPrTT= 59109 LenC2= 10076 LenP2D= 32104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.09D-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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -903.218092959868 -903.125389678026 0.092703281843 -903.429693543506 -0.304303865480 -903.480010456624 -0.050316913118 -903.545324773140 -0.065314316516 -903.549433466501 -0.004108693361 -903.550016887628 -0.000583421127 -903.550085783047 -0.000068895419 -903.550092686809 -0.000006903762 -903.550198166082 -0.000105479273 -903.550198270826 -0.000000104744 -903.550198492235 -0.000000221409 -903.550198603114 -0.000000110879 -903.550198647209 -0.000000044095 -903.550198648707 -0.000000001498 -903.550198648764 -0.000000000056 -903.550198648803 -0.000000000040 -903.550198649 17 8.991715492688e+02 -4.992066822228e+03 1.748655231374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.37D+02 9.73D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.07D+02 2.17D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.70D-01 5.04D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.66D-04 1.21D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.18D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.69D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 7.59D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.732 -8.662 178.252 -9.965 -2.756 116.315 357.696 -14.429 356.444 -25.048 -19.158 188.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3368.400S Fri Nov 3 04:16:37 2017 -24.28133 -18.76788 -18.74152 -14.03846 -14.02181 -10.00724 -9.98799 -9.96338 -9.94972 -9.94882 -9.94392 -9.93930 -9.93711 -9.91883 -9.91753 -9.91055 -9.90530 -9.89972 -9.88477 -1.10608 -0.95407 -0.94202 -0.87293 -0.85476 -0.78604 -0.71847 -0.71210 -0.70283 -0.67477 -0.65576 -0.61013 -0.60061 -0.58546 -0.57279 -0.54041 -0.52292 -0.51187 -0.49262 -0.47149 -0.46619 -0.44482 -0.43329 -0.43221 -0.42700 -0.41713 -0.40438 -0.40345 -0.39450 -0.39026 -0.38214 -0.37690 -0.37163 -0.36671 -0.36246 -0.35040 -0.34733 -0.34663 -0.33468 -0.32805 -0.32086 -0.31278 -0.30476 -0.29956 -0.29496 -0.27067 -0.26698 -0.22221 -0.22183 -0.20877 -0.19878 -0.19318 -0.05764 -0.03858 -0.00503 0.02682 0.04082 0.06904 0.08284 0.08944 0.09602 0.09956 0.10300 0.10528 0.10920 0.11307 0.12267 0.12693 0.12987 0.14098 0.14486 0.14913 0.15071 0.15231 0.15549 0.16186 0.16757 0.17118 0.17456 0.18445 0.18675 0.19350 0.19508 0.19931 0.20303 0.21845 0.22081 0.22376 0.22702 0.23671 0.24785 0.26086 0.26699 0.27311 0.27502 0.28859 0.29852 0.30197 0.30622 0.30824 0.31613 0.31972 0.32389 0.33413 0.33843 0.33967 0.34643 0.35857 0.36623 0.36875 0.37162 0.37650 0.38625 0.39264 0.40194 0.40307 0.40961 0.41397 0.42180 0.43961 0.44030 0.45481 0.45517 0.47169 0.48289 0.49015 0.50248 0.50907 0.52030 0.54884 0.55401 0.59295 0.59466 0.61822 0.62668 0.63461 0.66037 0.69009 0.69848 0.71414 0.73960 0.76286 0.78588 0.79611 0.82038 0.84026 0.84129 0.86715 0.88804 0.89325 0.90009 0.90324 0.92188 0.93076 0.94416 0.94994 0.95720 0.96644 0.98140 0.98978 1.00325 1.04239 1.04738 1.06048 1.07286 1.08034 1.08883 1.09987 1.10678 1.10896 1.11327 1.12018 1.12930 1.14755 1.15447 1.16969 1.17815 1.18741 1.21340 1.26498 1.32303 1.32650 1.37100 1.41730 1.45946 1.49128 1.51746 1.70010 1.71081 1.94514 22.28804 22.41880 22.46963 22.52605 22.53781 22.57293 22.57646 22.59209 22.62204 22.63691 22.64664 22.65871 22.69934 22.78158 31.50139 31.52253 41.51512 41.55706 52.98770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.220298 -0.243233 -0.253865 -0.173728 -0.445968 -0.349923 -0.345309 -0.314001 -0.313508 -0.451539 0.146076 0.325200 0.558713 -0.509842 -0.541665 0.094599 -0.414856 -0.329135 -0.674436 0.213727 0.228728 0.216776 0.205851 0.201442 0.221932 0.219617 0.198467 0.242757 0.235726 0.377464 0.313405 0.217589 0.206164 0.240197 0.250432 0.219218 0.217825 0.229398 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 F O O N N C C C C C C C C C C C C C C -0.220298 -0.243233 -0.253865 -0.173728 -0.068504 0.092532 0.077318 0.109374 0.104576 0.026944 0.146076 0.325200 0.558713 -0.196436 -0.117912 0.094599 -0.174660 -0.078702 -0.007994 0.00000 3.19324137e-02 2.19213243e-01 -2.75269403e-01 2.30732374e+02 -8.66171887e+00 1.78251743e+02 -9.96515534e+00 -2.75584872e+00 1.16314802e+02 -10.2332 -5.2480 -0.0004 0.0004 0.0005 3.6691 12.6944 22.3900 37.3191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4977 22.3290 37.2938 42.0672 82.2873 99.6990 105.1894 110.9186 157.4690 208.0180 217.5866 243.5486 250.3391 283.5499 293.8019 320.4714 333.0009 338.9304 379.1690 400.5110 438.3986 454.7679 469.1544 473.3279 498.8808 532.9669 565.7914 616.8929 636.9119 659.5694 690.9555 728.4218 770.8830 787.4484 797.5207 810.6893 811.9821 841.7122 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