Gaussian 09 GINC-KIMIK2109 CBGUSER 000121849 EM64L-G09RevD.01 27-Aug-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 197.12160319999992 0 1 AuxInfo=1/0/N:15,14,9,11,7,13,12,5,6,10,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:29FOONC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s4s6;s1s6;s2;s3;s7;s9;s11;s12;s12;s13;s4;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28327.inp" -scrdir="/scratch/" chk=000121849.chk nprocshared=8 mem=21GB #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 000121849 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 19 16 16 14 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 18.9984033 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 14 14 15 15 15 13 8 14 10 15 12 22 23 6 7 9 12 13 8 16 10 11 17 11 18 19 20 21 24 25 26 27 28 29 1.347 1.3623 1.4262 1.3623 1.4262 1.4618 1.0197 1.0196 1.4544 1.395 1.3949 1.5253 1.3548 1.3949 1.088 1.395 1.3947 1.0876 1.3948 1.0845 1.0965 1.0958 1.0811 1.0946 1.0945 1.0934 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 12 22 6 6 7 5 5 12 5 5 8 2 2 7 5 5 11 3 3 8 9 9 10 4 4 4 6 6 19 1 1 6 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 22 23 23 7 9 9 12 13 13 8 16 16 7 10 10 11 17 17 8 11 11 10 18 18 6 19 20 19 20 20 6 21 21 24 25 26 25 26 26 27 28 29 28 29 29 117.0313 117.0246 109.0812 109.5406 105.6227 120.0136 119.9859 120.0005 119.9985 120.5264 119.421 119.9936 120.5652 119.441 119.4661 120.5388 119.9952 120.0063 120.836 119.1577 120.5405 119.4524 120.007 119.9974 115.9553 124.0473 112.2464 109.3362 108.1901 109.3826 110.8899 106.6258 123.3834 110.5876 126.0289 110.4986 110.6187 108.2634 110.083 108.6633 108.6508 111.6163 111.6285 107.1113 112.3881 106.8542 106.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 10 10 10 22 22 22 23 23 23 7 7 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 5 5 12 12 5 5 16 16 2 2 7 7 5 5 17 17 3 3 8 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 14 14 14 10 10 15 15 15 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 10 24 25 26 8 11 27 28 29 6 19 20 6 19 20 12 13 12 13 8 16 8 16 11 17 11 17 4 19 20 4 19 20 1 21 1 21 2 10 2 10 3 11 3 11 10 18 10 18 9 18 9 18 -90.0336 89.9991 61.4214 -60.7426 -179.6881 179.9951 0.0615 63.3368 -63.3784 179.9717 -175.6021 62.8284 -52.9238 69.2381 -52.3314 -168.0836 92.6459 -90.0441 -87.313 89.997 -179.9625 0.1816 -0.0035 -179.8595 179.9627 0.0201 0.0038 -179.9388 -62.6311 58.9119 176.2296 120.0291 -118.4279 -1.1102 -178.7368 1.3678 -1.4114 178.6932 -179.9678 -0.0002 -0.1102 179.8573 0.0377 179.971 -179.9295 0.0038 -0.0002 -179.9921 179.9433 -0.0486 179.9304 -0.0783 -0.0035 179.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6421 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00402 0.00474 0.00707 0.00933 0.01252 0.01587 0.01671 0.01970 0.02110 0.02165 0.02169 0.02172 0.02183 0.02213 0.02257 0.02293 0.02457 0.02707 0.03983 0.05402 0.06530 0.09655 0.10015 0.10094 0.10710 0.10729 0.12649 0.13252 0.15457 0.15863 0.15964 0.15997 0.16018 0.16044 0.16049 0.16118 0.16151 0.16355 0.16520 0.21506 0.21729 0.22370 0.23447 0.23869 0.24536 0.24622 0.25314 0.25858 0.27041 0.28520 0.30404 0.32476 0.33666 0.34140 0.34171 0.34201 0.34226 0.34319 0.34447 0.34565 0.35087 0.35141 0.35626 0.35797 0.36755 0.37962 0.39959 0.41595 0.42666 0.43718 0.44319 0.44416 0.46540 0.46763 0.48894 0.51033 0.52072 0.54334 0.55412 0.60661 RFO step: Lambda= 0.00000000D+00. 1 2 0.00016572 0.00000003 0.00000003 0.00000003 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 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 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 2.67302 2.65465 2.79339 2.65571 2.76955 2.78795 1.93277 1.93427 2.81451 2.68787 2.68297 2.88221 2.56185 2.65981 2.06802 2.70511 2.66675 2.07021 2.67282 2.06778 2.11696 2.08366 2.06651 2.09250 2.08205 2.07981 2.09261 2.09171 2.07840 2.06082 2.04976 2.00209 2.00235 1.97958 2.12177 2.10815 2.05322 2.07616 2.09243 2.11449 2.13036 2.11293 2.03932 2.03254 2.16354 2.08524 2.11319 2.09435 2.07499 2.03778 2.16938 2.07599 2.10744 2.07788 2.09762 1.93564 1.98926 1.89426 1.88617 1.89723 1.85801 2.11816 1.94124 2.22349 1.92495 1.93921 1.82789 1.92109 1.91620 1.93267 1.94444 1.93896 1.83379 1.91474 1.91473 1.91566 -2.28060 0.92712 1.02614 -1.10909 3.08675 3.08062 -0.05143 1.11091 -1.02966 -3.10010 -2.94724 1.20272 -0.86426 0.99862 -1.13460 3.08159 2.60604 -0.55093 -0.52566 2.60055 3.11659 -0.06251 -0.03459 3.06949 -3.11817 -0.01588 0.03294 3.13523 -1.01266 1.17952 -3.09385 2.14451 -1.94649 0.06332 3.11835 -0.05185 -0.03897 3.07401 -3.07525 0.00335 0.10235 -3.10223 -0.02893 3.10365 -3.10252 0.03007 -0.00022 3.11778 -3.10293 0.01506 3.10013 -0.01760 -0.03174 3.13372 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00008 0.00006 0.00007 0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00005 0.00004 0.00008 0.00011 0.00011 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00025 0.00026 0.00020 0.00021 0.00028 -0.00011 -0.00011 -0.00010 0.00020 0.00015 0.00019 0.00023 0.00018 0.00021 0.00005 -0.00002 -0.00005 -0.00013 -0.00009 -0.00004 0.00001 0.00006 0.00010 0.00005 0.00000 -0.00006 -0.00017 -0.00009 -0.00016 -0.00010 -0.00002 -0.00008 -0.00008 0.00004 -0.00016 -0.00004 0.00003 -0.00002 -0.00002 -0.00007 0.00003 -0.00003 0.00008 0.00002 0.00000 0.00001 0.00005 0.00006 -0.00008 -0.00009 -0.00001 -0.00002 -0.00002 -0.00006 0.00005 -0.00003 -0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00008 0.00013 0.00032 0.00033 0.00025 0.00024 0.00031 -0.00013 -0.00014 -0.00012 0.00022 0.00020 0.00023 0.00031 0.00029 0.00032 0.00001 -0.00005 -0.00006 -0.00012 -0.00008 -0.00003 -0.00001 0.00004 0.00008 0.00005 0.00001 -0.00002 -0.00012 -0.00006 -0.00013 -0.00006 0.00000 -0.00007 -0.00006 0.00003 -0.00012 -0.00003 0.00002 -0.00003 -0.00002 -0.00007 0.00006 0.00000 0.00011 0.00005 0.00001 0.00003 0.00004 0.00006 -0.00011 -0.00014 -0.00004 -0.00006 2.67301 2.65460 2.79344 2.65568 2.76950 2.78792 1.93279 1.93428 2.81450 2.68785 2.68300 2.88223 2.56184 2.65984 2.06803 2.70512 2.66675 2.07021 2.67283 2.06779 2.11700 2.08365 2.06652 2.09252 2.08205 2.07980 2.09262 2.09172 2.07841 2.06081 2.04979 2.00208 2.00235 1.97952 2.12177 2.10816 2.05322 2.07616 2.09245 2.11447 2.13039 2.11295 2.03928 2.03258 2.16353 2.08521 2.11319 2.09436 2.07498 2.03778 2.16936 2.07600 2.10744 2.07788 2.09762 1.93568 1.98930 1.89425 1.88614 1.89723 1.85797 2.11817 1.94127 2.22345 1.92492 1.93921 1.82790 1.92111 1.91615 1.93273 1.94446 1.93896 1.83381 1.91474 1.91472 1.91563 -2.28052 0.92725 1.02646 -1.10876 3.08700 3.08087 -0.05112 1.11078 -1.02980 -3.10022 -2.94702 1.20292 -0.86403 0.99893 -1.13432 3.08192 2.60605 -0.55098 -0.52573 2.60043 3.11652 -0.06254 -0.03459 3.06953 -3.11808 -0.01582 0.03295 3.13521 -1.01278 1.17946 -3.09398 2.14445 -1.94649 0.06325 3.11829 -0.05182 -0.03909 3.07399 -3.07523 0.00332 0.10233 -3.10230 -0.02887 3.10365 -3.10241 0.03011 -0.00021 3.11781 -3.10289 0.01512 3.10001 -0.01774 -0.03178 3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000715 0.000166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.895755e-09 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 14 14 15 15 15 13 8 14 10 15 12 22 23 6 7 9 12 13 8 16 10 11 17 11 18 19 20 21 24 25 26 27 28 29 1.4145 1.4048 1.4782 1.4053 1.4656 1.4753 1.0228 1.0236 1.4894 1.4224 1.4198 1.5252 1.3557 1.4075 1.0943 1.4315 1.4112 1.0955 1.4144 1.0942 1.1202 1.1026 1.0936 1.1073 1.1018 1.1006 1.1074 1.1069 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 12 12 22 6 6 7 5 5 12 5 5 8 2 2 7 5 5 11 3 3 8 9 9 10 4 4 4 6 6 19 1 1 6 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 22 23 23 7 9 9 12 13 13 8 16 16 7 10 10 11 17 17 8 11 11 10 18 18 6 19 20 19 20 20 6 21 21 24 25 26 25 26 26 27 28 29 28 29 29 118.0762 117.4425 114.7114 114.726 113.4213 121.5685 120.7881 117.641 118.9552 119.8873 121.1515 122.0607 121.0618 116.8446 116.4559 123.9619 119.4753 121.0771 119.9974 118.888 116.7562 124.2963 118.9452 120.7476 119.0537 120.1848 110.9039 113.976 108.533 108.0696 108.7034 106.4562 121.3615 111.2251 127.3964 110.2916 111.1087 104.7306 110.0706 109.79 110.7338 111.4082 111.0944 105.0687 109.7066 109.7059 109.759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 15 15 10 10 10 22 22 22 23 23 23 7 7 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 5 5 12 12 5 5 16 16 2 2 7 7 5 5 17 17 3 3 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 14 14 14 10 10 15 15 15 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 10 24 25 26 8 11 27 28 29 6 19 20 6 19 20 12 13 12 13 8 16 8 16 11 17 11 17 4 19 20 4 19 20 1 21 1 21 2 10 2 10 3 11 3 11 10 18 10 18 9 18 9 -130.6687 53.1199 58.7938 -63.5461 176.8577 176.5067 -2.9469 63.6507 -58.9954 -177.6224 -168.8644 68.911 -49.5187 57.2166 -65.008 176.5623 149.3151 -31.5662 -30.1182 149.0004 178.5677 -3.5815 -1.9818 175.869 -178.6578 -0.9097 1.8872 179.6353 -58.0213 67.5816 -177.2647 122.8716 -111.5255 3.6282 178.6682 -2.9709 -2.233 176.128 -176.1989 0.1918 5.8644 -177.7448 -1.6578 177.8263 -177.7615 1.7226 -0.0124 178.6355 -177.7849 0.8629 177.6241 -1.0085 -1.8183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.12160319999992 AuxInfo=1/0/N:15,14,9,11,7,13,12,5,6,10,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:29FOONC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s4s6;s1s6;s2;s3;s7;s9;s11;s12;s12;s13;s4;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.815385 0.000000 7.738821 2.779492 0.000000 3.895400 5.349077 6.574568 0.000000 3.699722 3.655605 4.151965 3.118248 0.000000 2.378706 4.849397 5.606379 2.480277 1.454420 0.000000 4.534660 2.381476 3.664071 3.425438 1.394952 2.467977 0.000000 5.846920 1.362342 2.394448 4.590971 2.416032 3.746980 1.394932 0.000000 4.520680 4.152052 3.655217 4.129924 1.394910 2.467597 2.416098 2.789749 0.000000 6.397874 2.394426 1.362343 5.330018 2.789664 4.244084 2.416080 1.394986 2.415771 0.000000 5.835951 3.664026 2.381195 5.137974 2.415978 3.746633 2.789896 2.416108 1.394732 1.394797 0.000000 2.852738 5.706837 6.504243 1.461784 2.580771 1.525339 3.442026 4.682093 3.398203 5.177643 4.649862 0.000000 1.346973 5.582276 6.401991 3.514599 2.439822 1.354845 3.300126 4.556484 3.299365 5.068813 4.555821 2.488491 0.000000 7.638105 1.426238 3.404780 5.442166 4.457034 5.562931 3.219171 2.378288 4.965838 3.233019 4.466978 6.099255 6.480431 0.000000 8.462030 4.203944 1.426226 7.474648 4.958491 6.373993 4.792806 3.674893 4.091095 2.378192 2.696784 7.232772 7.145344 4.751374 0.000000 4.427635 2.610770 4.540675 3.208401 2.161721 2.695086 1.087954 2.149740 3.405836 3.398265 3.877811 3.511182 3.364911 3.284114 5.767364 0.000000 4.407919 5.239576 4.524846 4.450964 2.164224 2.699034 3.407278 3.877248 1.087582 3.395655 2.146209 3.437488 3.369338 6.023445 4.701028 4.313319 0.000000 6.544956 4.581496 2.687283 5.993247 3.369716 4.575472 3.872428 3.424265 2.108405 2.194385 1.084478 5.396417 5.320345 5.321315 2.393900 4.960338 2.399396 0.000000 3.588760 6.072658 6.437701 2.097720 2.855959 2.153830 3.892885 4.944132 3.232448 5.170598 4.442712 1.096459 3.186129 6.402180 6.983279 4.203147 3.046684 5.019213 0.000000 2.388104 6.660003 7.537068 2.082729 3.492142 2.172447 4.362654 5.667515 4.294819 6.194293 5.615335 1.095827 2.586429 7.084482 8.248441 4.297730 4.178083 6.319911 1.758017 0.000000 2.001846 5.507375 6.249734 4.463629 2.755750 2.174314 3.447274 4.533932 3.460936 4.993868 4.544235 3.515728 1.081148 6.586934 6.973958 3.568057 3.597335 5.275753 4.145720 3.666168 0.000000 4.466915 6.239301 7.410199 1.019690 4.067183 3.356202 4.415888 5.520732 4.955982 6.204630 5.961465 2.037434 4.312794 6.184958 8.256143 4.188053 5.156662 6.746105 2.397125 2.317433 5.322534 0.000000 4.624489 4.704891 5.823671 1.019649 2.897670 2.760546 3.024436 3.975999 3.782418 4.660304 4.579033 2.042931 3.991827 4.658887 6.726957 2.966646 4.244491 5.432256 2.338749 2.926687 4.832499 1.624639 0.000000 7.186757 2.079821 4.177760 4.626537 4.259008 5.154051 3.064673 2.689247 4.972409 3.717437 4.750314 5.473899 6.137956 1.094588 5.490443 2.904265 5.982127 5.675589 5.834785 6.418990 6.400136 5.296611 3.857520 0.000000 8.175625 2.081254 2.974354 5.812228 4.742686 5.953933 3.704420 2.686234 4.975524 3.079035 4.272046 6.410703 6.979876 1.094536 4.157539 4.014645 5.981485 4.968227 6.532477 7.456466 7.121551 6.492406 4.919150 1.794134 0.000000 8.446841 2.051129 4.097632 6.324566 5.430798 6.491237 4.120300 3.282312 5.983793 4.133773 5.440944 7.054452 7.316844 1.093410 5.430133 4.024260 7.055402 6.267898 7.425749 7.997906 7.355065 7.045936 5.588657 1.777542 1.777361 0.000000 8.526249 4.701715 2.094031 7.262636 5.005497 6.358494 5.012130 4.036309 4.019938 2.719753 2.707745 7.020999 7.257280 5.047646 1.095365 6.020202 4.495186 2.214814 6.622903 8.048367 7.230079 7.949498 6.473967 5.643149 4.322153 5.830756 0.000000 8.258187 4.702167 2.094196 7.786170 5.005084 6.358126 5.012092 4.036683 4.019413 2.720240 2.707591 7.354832 6.958036 5.487152 1.095387 6.019484 4.494797 2.214672 7.115321 8.302805 6.664055 8.608319 7.143127 6.207209 5.038790 6.166199 1.820354 0.000000 9.499342 4.683579 2.037739 8.413658 5.972637 7.406528 5.667374 4.431547 5.171656 3.273110 3.777258 8.259062 8.171408 5.093961 1.095077 6.574834 5.795886 3.470986 8.023929 9.289299 7.963381 9.185319 7.622748 5.951034 4.416481 5.600486 1.759143 1.759238 0.000000 0.9936623 0.3181330 0.2789650 -9.96317 -9.95424 -9.95179 -9.93574 -9.92101 -9.90867 -9.90801 -9.90372 -9.90325 -9.90042 -1.12119 -0.99930 -0.97095 -0.81716 -0.79117 -0.73120 -0.69349 -0.68202 -0.64591 -0.62312 -0.60142 -0.55935 -0.55150 -0.50680 -0.49230 -0.46880 -0.45780 -0.45394 -0.44447 -0.43236 -0.41604 -0.40613 -0.40594 -0.40333 -0.39238 -0.38407 -0.37658 -0.36772 -0.35178 -0.34401 -0.33554 -0.31400 -0.30751 -0.29472 -0.28117 -0.27576 -0.22380 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31.47435 41.56761 41.57848 52.97270 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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3.446329 4.693607 3.902940 3.448911 2.165300 2.180399 1.094223 5.050672 5.815768 5.191662 2.555848 4.995783 2.471850 0.000000 3.555330 6.632031 6.666239 2.185112 2.915700 2.154327 4.313513 5.339677 2.899234 5.325930 4.265803 1.120249 3.164216 7.684099 7.113655 4.836632 2.236314 4.706992 0.000000 2.366551 7.021108 7.684792 2.103915 3.502453 2.149552 4.640534 5.917925 4.093205 6.286146 5.493626 1.102623 2.583609 8.088201 8.370258 4.774493 3.761838 6.136054 1.780608 0.000000 2.077662 4.679456 6.354089 4.508324 2.794633 2.198730 2.824481 4.107991 4.107191 5.094127 5.080357 3.551151 1.093551 6.027978 7.462471 2.367304 4.610825 6.077948 4.129337 3.675264 0.000000 4.535385 7.327214 7.511105 1.022780 4.061555 3.388122 5.166341 6.151247 4.170678 6.235891 5.331968 2.117606 4.368365 8.036281 8.013795 5.513259 3.740212 5.766064 2.605240 2.402635 5.387021 0.000000 4.652216 5.793743 5.825960 1.023571 2.781960 2.729642 3.788348 4.582052 2.750660 4.582545 3.756015 2.118385 3.963576 6.437631 6.369471 4.326489 2.610562 4.267304 2.582896 2.996331 4.798583 1.710565 0.000000 7.675447 2.132251 3.417512 6.644288 4.800562 5.970972 3.648478 2.765569 5.152816 3.401692 4.573554 6.998440 6.411658 1.107305 4.699013 3.759660 6.183479 5.318969 7.530612 7.824847 6.125459 7.526301 5.963946 0.000000 8.462925 2.138236 2.261491 7.508789 5.215525 6.592703 4.130699 2.808864 5.246129 2.922038 4.283585 7.673448 7.091079 1.101772 3.458042 4.516250 6.275510 4.824577 7.977897 8.595528 6.729723 8.420711 6.752067 1.810354 0.000000 8.289228 2.055170 3.850309 7.982542 5.669963 6.831291 4.327539 3.340131 6.123843 4.109582 5.477513 8.077072 7.013241 1.100589 5.180706 4.260714 7.211960 6.231644 8.564293 8.848731 6.461449 8.932228 7.386021 1.806281 1.812121 0.000000 9.017674 4.858938 2.135173 6.895914 5.246485 6.653230 5.167953 4.144691 4.241717 2.795448 2.881902 7.134940 7.691896 4.729847 1.107363 6.153456 4.741345 2.344170 6.943846 8.232926 7.784101 7.572768 5.955005 4.894514 3.947721 5.707184 0.000000 8.761379 4.782846 2.130923 7.323990 5.150586 6.538668 5.081687 4.083040 4.175476 2.757414 2.852032 7.192446 7.421921 5.040538 1.106886 6.074791 4.672452 2.361157 6.861982 8.246355 7.383658 8.081523 6.519468 5.534280 4.294833 5.899270 1.810550 0.000000 9.841938 4.732094 2.048343 8.283025 6.140327 7.614983 5.733470 4.462362 5.359097 3.329614 3.953901 8.358365 8.451113 4.459771 1.099844 6.598829 6.019752 3.649726 8.202280 9.425725 8.317231 9.058711 7.395270 4.956731 3.462533 5.203503 1.804789 1.804986 0.000000 1.0234831 0.3021855 0.2565078 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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6368 LenP2D= 21235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -731.377791098242 -731.418396922745 -0.040605824503 -731.564009048968 -0.145612126222 -731.564454067155 -0.000445018187 -731.609664837805 -0.045210770650 -731.611100776137 -0.001435938332 -731.611126080688 -0.000025304551 -731.611140071380 -0.000013990693 -731.611031581075 0.000108490305 -731.611031454626 0.000000126450 -731.611031863901 -0.000000409275 -731.611031896492 -0.000000032591 -731.611031911589 -0.000000015097 -731.611031912267 -0.000000000678 -731.611031912419 -0.000000000152 -731.611031912422 -0.000000000003 -731.611031912435 -0.000000000013 -731.611031912 17 7.292456063235e+02 -3.693336216184e+03 1.242051127976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.52449001e-01 -7.24257208e-01 1.55078627e+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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049261273 0.002228683 0.001231227 -0.015061045 0.011799041 -0.033528939 -0.024937238 0.024842770 -0.009096066 -0.004848999 0.013271607 0.003215701 0.004320036 -0.000498794 -0.001496252 0.039315985 -0.001609749 -0.000282366 -0.001832897 0.005829924 -0.001770121 0.011002449 0.002558751 0.003937586 -0.001398882 -0.007018900 0.004542506 0.000689402 -0.022988191 0.008654185 0.016623506 -0.012547285 0.004965306 0.001345389 -0.006909910 -0.004346363 -0.043672614 0.001284923 0.005385052 -0.006167973 0.009722146 0.009445688 -0.019263916 -0.006812838 0.001981871 0.001303976 0.003573345 -0.001580306 0.004835617 -0.002867824 0.000913034 -0.007057565 -0.002236836 0.000297414 -0.002881524 -0.015238421 0.005723424 0.004024437 -0.001176204 -0.004755778 -0.008464197 -0.003146891 -0.007704851 0.010031557 0.007833325 0.004080278 -0.012805513 0.003576853 -0.002848666 0.007022183 0.004591281 0.006208459 -0.004711279 -0.002188250 0.008057064 -0.002340958 0.002204959 -0.004691882 0.004926500 -0.005107435 0.006419730 0.005131100 -0.007526761 -0.000859464 -0.004388811 0.004556682 -0.002097470 0.049261273 0.011922723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.638549417827 -731.638555712463 -0.000006294636 -731.638555652606 0.000000059856 -731.638555744701 -0.000000092094 -731.638555747987 -0.000000003286 -731.638555749403 -0.000000001417 -731.638555749440 -0.000000000037 -731.638555749460 -0.000000000020 -731.638555749 8 7.281369567943e+02 -3.658332733431e+03 1.225297941142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.263748 -18.803713 -18.778714 -13.968198 -9.971326 -9.967936 -9.963469 -9.960841 -9.934976 -9.926834 -9.921403 -9.917446 -9.914726 -9.910172 -9.905551 -1.088447 -0.980539 -0.949693 -0.802252 -0.780279 -0.726616 -0.688623 -0.678932 -0.642901 -0.619396 -0.601633 -0.556926 -0.546321 -0.500327 -0.487378 -0.463925 -0.454818 -0.443684 -0.433528 -0.423236 -0.411728 -0.401810 -0.400414 -0.397464 -0.385370 -0.375589 -0.369152 -0.365808 -0.351849 -0.343270 -0.330972 -0.316585 -0.302568 -0.301066 -0.290957 -0.282105 -0.242539 -0.233859 -0.205181 -0.182752 -0.169828 -0.054161 -0.039714 0.008260 0.023552 0.054792 0.057775 0.071263 0.082187 0.092298 0.104335 0.115520 0.124015 0.128286 0.135705 0.148227 0.150925 0.158841 0.165655 0.170207 0.172854 0.179545 0.188510 0.193403 0.202532 0.208631 0.213568 0.226887 0.232153 0.245875 0.258651 0.265430 0.267810 0.278955 0.289006 0.297930 0.312207 0.313868 0.322986 0.328183 0.337150 0.346462 0.356008 0.370698 0.374770 0.387614 0.396690 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13099 0.86135 1.02432 0.92038 1.10475 1.38949 1.41985 0.35080 0.50691 0.49985 1.13232 0.85942 0.94180 0.90754 1.13350 1.15463 1.14116 0.28786 0.33576 0.39698 1.13232 0.85938 0.94298 0.90482 1.01965 1.16646 1.24538 0.23958 0.35188 0.41632 1.15927 0.83125 0.82874 0.76255 0.95396 1.19300 0.93696 0.17959 0.53120 0.21071 1.17434 0.81393 0.75047 0.45185 0.89721 0.86623 0.84134 -0.10982 -0.15032 0.05700 1.17436 0.81399 0.75565 0.34528 0.89529 0.80309 0.89923 -0.10505 0.20637 -0.10011 1.17434 0.81395 0.74764 0.57946 0.90528 0.88441 0.83691 0.16580 0.19216 0.23970 1.17441 0.81394 0.76561 0.34208 0.90583 0.82482 0.81228 -0.05225 0.08824 0.10969 1.17434 0.81400 0.74524 0.58002 0.91623 0.86659 0.83950 0.10544 0.16649 0.22129 1.17442 0.81395 0.77014 0.32955 0.75525 0.89709 0.88845 -0.01874 0.05666 0.11499 1.17431 0.81408 0.74438 0.53882 0.91936 0.87337 0.84670 0.03914 0.18530 0.21718 1.17429 0.81424 0.72532 0.70321 0.93729 0.89387 0.80978 0.21609 0.16792 0.09635 1.17453 0.81401 0.76866 0.54147 0.65359 0.85847 0.98131 0.06114 0.23232 0.16798 1.17437 0.81433 0.74841 0.68928 0.81532 0.88463 0.92727 0.12644 0.15333 0.18783 1.17435 0.81430 0.74844 0.68796 0.91706 0.81944 0.89705 0.20141 0.12117 0.15430 0.51147 0.22561 0.51655 0.24321 0.51564 0.24590 0.51310 0.29933 0.51316 0.23227 0.51227 0.25588 0.50221 0.21671 0.49932 0.20995 0.51268 0.27503 0.50930 0.23336 0.51420 0.25511 0.51180 0.26704 0.51116 0.26078 0.51294 0.24169 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 F O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.208689 -0.290973 -0.278763 -0.587229 0.407780 0.311896 -0.539645 0.215348 -0.429152 0.218231 -0.352630 -0.538374 -0.253468 -0.521204 -0.535477 0.262926 0.240248 0.238456 0.187571 0.254567 0.231859 0.281082 0.290733 0.212284 0.257337 0.230697 0.221159 0.228062 0.245367 0.00000 -1.45636706e+00 -8.98928429e-01 1.32264025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7017 -2.2848 3.3618 5.4977 -85.3349 -83.8816 -84.8511 -2.8091 -0.5193 -5.8960 -0.6457 0.8076 -0.1619 -2.8091 -0.5193 -5.8960 -103.8933 -28.1544 1.7205 -32.5820 -38.9505 42.5939 15.5212 -16.8171 -6.3601 1.1591 -3752.0630 -694.3735 -662.4892 -34.0120 67.9487 -28.3317 163.5563 -8.5967 186.1886 -694.2243 -715.2158 -245.7057 8.0923 -28.2729 5.5203 0 -731.6385557 6.783E-9 1.011E-5 -0.4800623,0.600426,-0.1203637,-2.0884972,-0.3860875,-4.3835282 C01 [X(C11H14F1N1O2)] -1.4563671 -0.8989284 1.3226403 @ -0.000005197 0.000005693 -0.000000632 0.000021409 -0.000024431 0.000008735 0.000005555 -0.000024031 0.000000438 0.000008032 -0.000006665 -0.000019952 0.000008282 0.000014387 -0.000004925 -0.000008743 0.000002282 -0.000012946 0.000014705 -0.000013053 0.000012730 -0.000021629 0.000033606 -0.000021156 -0.000001006 -0.000005316 0.000001610 -0.000011422 0.000001784 0.000008606 0.000000156 -0.000009133 -0.000002947 -0.000004165 0.000022264 0.000014638 0.000011840 -0.000004961 -0.000000947 -0.000026672 0.000005471 0.000007330 0.000009930 0.000022410 -0.000004413 -0.000004378 0.000005291 -0.000002589 0.000000413 -0.000002593 -0.000003223 -0.000000780 -0.000001145 0.000002335 0.000001780 -0.000012718 -0.000009500 0.000001278 -0.000003942 -0.000004222 -0.000007221 0.000003665 -0.000002407 0.000004266 -0.000001021 0.000001351 -0.000001472 -0.000002949 0.000004560 0.000002034 0.000005202 0.000006456 0.000001590 -0.000003503 0.000007344 0.000001954 0.000004005 0.000008774 0.000002218 -0.000004835 0.000003654 0.000000031 -0.000003383 -0.000001266 -0.000002788 -0.000002382 0.000002563 197.12160319999992 AuxInfo=1/0/N:15,14,9,11,7,13,12,5,6,10,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:29FOONC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s4s6;s1s6;s2;s3;s7;s9;s11;s12;s12;s13;s4;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000121849 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.12160319999992 0 1 AuxInfo=1/0/N:15,14,9,11,7,13,12,5,6,10,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:29FOONC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s4s6;s1s6;s2;s3;s7;s9;s11;s12;s12;s13;s4;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30670.inp" -scrdir="/scratch/" chk=000121849-Freq.chk nprocshared=8 mem=21GB #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 000121849 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 19 16 16 14 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 18.9984033 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000111 0.000039 0.046806 0.010162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.2592807148 178 416 178 56 56 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 29 29 29 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 0 197.12160319999992 AuxInfo=1/0/N:15,14,9,11,7,13,12,5,6,10,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:29FOONC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s4s6;s1s6;s2;s3;s7;s9;s11;s12;s12;s13;s4;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523941 0.000000 7.921921 2.850559 0.000000 3.955817 6.332127 6.639351 0.000000 3.778398 3.719565 4.270120 3.063153 0.000000 2.415499 4.928472 5.758819 2.471543 1.489373 0.000000 4.369274 2.390868 3.707910 4.145413 1.422358 2.541535 0.000000 5.762481 1.404782 2.415671 5.161040 2.475795 3.841532 1.407509 0.000000 4.905383 4.230513 3.768852 3.313050 1.419768 2.529568 2.431581 2.829224 0.000000 6.555699 2.503862 1.405342 5.326877 2.867175 4.356339 2.452145 1.431483 2.456188 0.000000 6.180786 3.766452 2.493099 4.509886 2.464875 3.828999 2.808848 2.451416 1.411182 1.414395 0.000000 2.882881 6.225235 6.657392 1.475320 2.596910 1.525201 3.855707 5.031033 3.030135 5.270502 4.421412 0.000000 1.414503 5.173237 6.518199 3.543957 2.463390 1.355671 2.981310 4.361880 3.699765 5.163524 4.882352 2.510638 0.000000 7.771261 1.478201 2.927359 7.098663 4.832396 6.086840 3.587555 2.472474 5.153136 3.108548 4.453105 7.247507 6.446082 0.000000 8.884307 4.313866 1.465584 7.244152 5.156442 6.612905 4.904011 3.751166 4.290892 2.453840 2.881474 7.296646 7.513007 4.290960 0.000000 4.042595 2.545657 4.552625 4.507977 2.197031 2.787342 1.094348 2.137709 3.436889 3.424854 3.901600 4.193385 2.765487 3.744508 5.850571 0.000000 4.998793 5.325498 4.652052 3.064497 2.184289 2.749850 3.432446 3.924444 1.095506 3.438354 2.164549 2.714405 4.004654 6.227203 4.922805 4.359178 0.000000 7.054330 4.673809 2.764877 5.072711 3.446329 4.693607 3.902940 3.448910 2.165300 2.180398 1.094223 5.050672 5.815769 5.191661 2.555848 4.995783 2.471851 0.000000 3.555330 6.632030 6.666239 2.185110 2.915700 2.154326 4.313514 5.339676 2.899234 5.325930 4.265803 1.120248 3.164217 7.684099 7.113655 4.836632 2.236314 4.706992 0.000000 2.366551 7.021109 7.684793 2.103915 3.502453 2.149552 4.640535 5.917925 4.093205 6.286146 5.493627 1.102624 2.583609 8.088201 8.370259 4.774493 3.761838 6.136055 1.780608 0.000000 2.077661 4.679457 6.354089 4.508323 2.794632 2.198730 2.824481 4.107991 4.107191 5.094127 5.080357 3.551151 1.093551 6.027979 7.462472 2.367304 4.610825 6.077948 4.129337 3.675264 0.000000 4.535385 7.327214 7.511105 1.022780 4.061555 3.388122 5.166342 6.151247 4.170679 6.235891 5.331968 2.117607 4.368365 8.036282 8.013795 5.513259 3.740212 5.766065 2.605239 2.402635 5.387021 0.000000 4.652217 5.793743 5.825960 1.023571 2.781960 2.729642 3.788348 4.582052 2.750661 4.582545 3.756015 2.118385 3.963577 6.437631 6.369471 4.326489 2.610562 4.267304 2.582896 2.996331 4.798583 1.710565 0.000000 7.675447 2.132251 3.417512 6.644287 4.800562 5.970973 3.648477 2.765570 5.152816 3.401693 4.573553 6.998440 6.411658 1.107305 4.699013 3.759660 6.183479 5.318969 7.530611 7.824847 6.125459 7.526301 5.963946 0.000000 8.462925 2.138236 2.261491 7.508789 5.215525 6.592704 4.130699 2.808864 5.246129 2.922038 4.283585 7.673448 7.091079 1.101772 3.458042 4.516250 6.275510 4.824576 7.977897 8.595529 6.729723 8.420711 6.752068 1.810354 0.000000 8.289227 2.055170 3.850308 7.982542 5.669963 6.831291 4.327538 3.340131 6.123843 4.109582 5.477513 8.077072 7.013241 1.100589 5.180705 4.260714 7.211960 6.231644 8.564293 8.848731 6.461449 8.932228 7.386021 1.806282 1.812121 0.000000 9.017674 4.858938 2.135173 6.895914 5.246485 6.653230 5.167954 4.144692 4.241718 2.795448 2.881902 7.134940 7.691897 4.729847 1.107364 6.153457 4.741345 2.344170 6.943847 8.232927 7.784102 7.572769 5.955005 4.894514 3.947721 5.707184 0.000000 8.761379 4.782846 2.130923 7.323991 5.150586 6.538669 5.081687 4.083040 4.175477 2.757414 2.852032 7.192446 7.421921 5.040538 1.106886 6.074792 4.672453 2.361157 6.861982 8.246356 7.383659 8.081524 6.519469 5.534280 4.294833 5.899270 1.810550 0.000000 9.841938 4.732094 2.048343 8.283025 6.140327 7.614983 5.733470 4.462361 5.359097 3.329613 3.953901 8.358364 8.451113 4.459770 1.099843 6.598828 6.019751 3.649725 8.202280 9.425725 8.317232 9.058711 7.395269 4.956731 3.462533 5.203503 1.804788 1.804985 0.000000 C11H14FNO2 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 0 197.12160319999992 AuxInfo=1/0/N:15,14,9,11,7,13,12,5,6,10,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:29FOONC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s4s6;s1s6;s2;s3;s7;s9;s11;s12;s12;s13;s4;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0234831 0.3021855 0.2565078 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= 7021 NPrTT= 35868 LenC2= 6368 LenP2D= 21235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -731.425803320309 -731.458391064088 -0.032587743779 -731.594584410483 -0.136193346395 -731.614344213142 -0.019759802659 -731.636877731402 -0.022533518260 -731.638435440345 -0.001557708943 -731.638480702872 -0.000045262527 -731.638489370180 -0.000008667308 -731.638568837944 -0.000079467764 -731.638568514084 0.000000323860 -731.638569158829 -0.000000644745 -731.638569204266 -0.000000045437 -731.638569217086 -0.000000012820 -731.638569217529 -0.000000000443 -731.638569217624 -0.000000000095 -731.638569217634 -0.000000000010 -731.638569217619 0.000000000015 -731.638569218 17 7.281368934510e+02 -3.658332656741e+03 1.225297913358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 2818572288 MDV= 2691549495 LenX= 2691549495 LenY= 2691517370 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 4.45D+02 1.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.38D+02 2.47D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.56D-01 6.69D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 3.54D-04 4.21D-03. 58 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 4.12D-08 2.52D-05. 4 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.68D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 9.71D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.363 7.469 140.359 -5.576 0.361 83.611 362.705 29.136 281.596 -17.490 -3.096 129.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072S 2017-08-27T22:02:30.000+02:00 -24.26375 -18.80371 -18.77872 -13.96820 -9.97132 -9.96794 -9.96347 -9.96083 -9.93498 -9.92683 -9.92140 -9.91745 -9.91473 -9.91017 -9.90555 -1.08845 -0.98054 -0.94970 -0.80225 -0.78028 -0.72662 -0.68862 -0.67893 -0.64290 -0.61940 -0.60163 -0.55692 -0.54632 -0.50033 -0.48738 -0.46392 -0.45482 -0.44368 -0.43353 -0.42323 -0.41173 -0.40181 -0.40041 -0.39747 -0.38537 -0.37559 -0.36915 -0.36581 -0.35185 -0.34327 -0.33097 -0.31659 -0.30257 -0.30107 -0.29095 -0.28210 -0.24254 -0.23386 -0.20518 -0.18275 -0.16983 -0.05416 -0.03972 0.00826 0.02355 0.05480 0.05778 0.07126 0.08219 0.09230 0.10433 0.11552 0.12402 0.12828 0.13571 0.14822 0.15092 0.15883 0.16565 0.17021 0.17285 0.17954 0.18850 0.19341 0.20253 0.20864 0.21357 0.22693 0.23216 0.24586 0.25865 0.26539 0.26777 0.27897 0.28902 0.29793 0.31221 0.31388 0.32300 0.32816 0.33717 0.34646 0.35598 0.37068 0.37476 0.38765 0.39668 0.40494 0.41884 0.42303 0.42948 0.43393 0.44106 0.45836 0.46705 0.48594 0.49465 0.50514 0.51214 0.53695 0.55448 0.57782 0.59585 0.60002 0.62123 0.64796 0.66015 0.66543 0.70238 0.75175 0.76484 0.77072 0.78018 0.82420 0.85107 0.86181 0.88386 0.89490 0.90605 0.91174 0.94172 0.94502 0.96515 0.97293 0.98571 0.99985 1.01124 1.02900 1.03878 1.04910 1.06393 1.08433 1.09841 1.11473 1.13502 1.15410 1.17467 1.18895 1.20808 1.21772 1.24118 1.28904 1.33473 1.41147 1.46863 1.74375 1.78314 1.90059 22.27146 22.47135 22.50567 22.52400 22.55659 22.59416 22.62146 22.64265 22.70564 22.71850 22.78586 31.47086 41.54977 41.56048 52.97272 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 F O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.208708 -0.291008 -0.278754 -0.587231 0.408070 0.311755 -0.539982 0.215646 -0.429297 0.218310 -0.352830 -0.538341 -0.253396 -0.521308 -0.535461 0.262984 0.240272 0.238514 0.187607 0.254540 0.231852 0.281081 0.290735 0.212299 0.257365 0.230722 0.221142 0.228061 0.245359 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 F O O N C C C C C C C C C C C -0.208708 -0.291008 -0.278754 -0.015415 0.408070 0.311755 -0.276998 0.215646 -0.189024 0.218310 -0.114316 -0.096195 -0.021545 0.179079 0.159102 0.00000 -1.43569278e+00 -1.59398627e+00 2.74720340e-01 2.04362836e+02 7.46928077e+00 1.40359260e+02 -5.57575436e+00 3.61161857e-01 8.36108665e+01 -4.8113 -0.0010 -0.0008 -0.0005 5.6484 10.0872 38.9781 53.8452 67.0266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9693 53.8375 67.0054 91.0817 110.4222 114.4533 133.9365 171.7065 190.7184 206.6459 222.5085 246.9870 252.1543 276.8780 294.3648 327.3162 350.6434 376.7602 417.6661 461.5296 495.7227 522.2892 573.4152 578.7279 608.3744 667.2500 708.1159 713.4076 732.1967 797.4929 812.6020 833.0732 895.4814 929.2785 936.6991 976.4294 984.5226 1006.5391 1053.2622 1091.6220 1111.2040 1112.4535 1121.5610 1142.0301 1155.4130 1158.5735 1199.4791 1234.1765 1250.7335 1264.7116 1285.9797 1318.3249 1365.8255 1388.3365 1408.3713 1433.5320 1441.4799 1457.2650 1467.0692 1473.7207 1480.9761 1491.8287 1498.6725 1565.1253 1612.2709 1628.8583 1658.5809 2839.9937 2963.0392 2976.0517 3052.9202 3065.9128 3084.3448 3125.8386 3127.6911 3135.6523 3159.3956 3163.0459 3179.7657 3474.1836 3608.5741 4.3934 3.5225 2.4550 3.5913 4.3499 4.9038 1.8409 2.0604 2.5936 1.3586 2.8514 1.5274 1.9077 4.6384 4.0273 4.9780 3.6600 4.5867 4.2106 3.7453 4.4033 1.4613 3.1251 5.2182 5.0539 3.8138 3.8915 5.1391 3.3614 1.4196 1.5065 4.9517 1.5585 1.3419 5.2249 1.9114 7.8187 2.8473 3.7840 2.9141 1.2389 1.2575 2.5196 1.4882 1.3515 1.4922 1.6872 2.2736 1.1748 1.6128 1.5678 2.0487 4.2760 1.5782 2.5293 1.2817 1.3459 1.0692 1.0508 1.0948 1.0532 1.1186 2.4143 7.0100 6.5183 1.0955 7.7422 1.0721 1.0327 1.0346 1.1041 1.0864 1.0974 1.0997 1.1044 1.0877 1.0920 1.0942 1.0961 1.0444 1.0990 0.0039 0.0060 0.0065 0.0176 0.0312 0.0378 0.0195 0.0358 0.0556 0.0342 0.0832 0.0549 0.0715 0.2095 0.2056 0.3142 0.2651 0.3836 0.4328 0.4700 0.6375 0.2349 0.6054 1.0297 1.1021 1.0004 1.1497 1.5410 1.0618 0.5319 0.5861 2.0247 0.7363 0.6828 2.7010 1.0737 4.4652 1.6996 2.4733 2.0460 0.9013 0.9169 1.8674 1.1436 1.0630 1.1801 1.4302 2.0404 1.0828 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