Gaussian 09 GINC-KIMIK2075 CBGUSER 000078462 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22374.inp" -scrdir="/scratch/" chk=000078462.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078462 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 2 3 4 6 5 7 8 10 9 11 12 16 13 17 14 18 15 19 20 21 22 23 24 25 14 26 15 27 28 29 1.3626 1.3842 1.3948 1.3949 1.3839 1.3845 1.3949 1.4931 1.3949 1.493 1.395 1.0863 1.395 1.0856 1.3949 1.0867 1.395 1.0868 1.0946 1.0951 1.0954 1.0953 1.0945 1.0951 1.3947 1.0861 1.3948 1.0861 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 1 4 1 1 5 2 2 8 3 3 9 2 2 12 3 3 13 4 4 14 5 5 15 4 4 4 20 20 21 5 5 5 23 23 24 6 6 14 7 7 15 8 8 12 9 9 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 6 5 7 7 8 10 10 9 11 11 12 16 16 13 17 17 14 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 12 28 28 13 29 29 117.6388 120.7644 119.2349 120.0008 119.9911 118.4559 121.5529 120.0021 120.7307 119.2673 119.2272 121.5067 119.2661 119.9989 121.1795 118.819 119.2198 121.7542 119.0232 119.995 120.9118 119.0931 120.0001 120.9077 119.0922 110.3509 110.5781 111.7999 109.1323 107.772 107.0911 111.8003 110.3359 110.5735 107.8129 107.0816 109.121 119.9954 120.0086 119.9958 119.9976 120.0062 119.9961 120.0078 120.0091 119.983 120.0024 120.0121 119.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 6 6 1 1 4 4 1 1 7 7 1 1 5 5 2 2 10 10 2 2 2 8 8 8 3 3 11 11 3 3 3 9 9 9 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 26 26 7 7 27 27 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 2 2 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 6 5 7 8 10 8 10 12 16 12 16 9 11 9 11 13 17 13 17 14 18 14 18 20 21 22 20 21 22 15 19 15 19 23 24 25 23 24 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 8 28 8 28 9 29 9 29 120.0016 -60.0065 120.0061 -60.0062 179.9928 -0.01 0.0009 179.9981 -179.9885 -0.5818 0.0035 179.4102 179.9972 -0.0171 0.01 179.9956 -179.9896 -0.6013 -0.0021 179.3862 -0.0071 179.9224 179.9957 -0.0748 -69.0257 51.815 171.0416 110.9714 -128.1879 -8.9613 -0.0124 179.9191 -179.9983 -0.0668 170.5963 -69.4292 51.3845 -9.4181 110.5564 -128.6299 -0.0017 179.8736 -179.4224 0.4529 -0.0033 179.8698 -179.4085 0.4646 0.0089 -179.9888 -179.9219 0.0804 0.0071 -179.9844 -179.9257 0.0828 -0.0045 179.9932 -179.8798 0.1179 0.0008 179.9924 -179.8723 0.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 6574 LenP2D= 22292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.39D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00857 0.01618 0.01655 0.01754 0.02067 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02164 0.02170 0.02195 0.02197 0.02208 0.02235 0.02283 0.02596 0.02881 0.07159 0.07218 0.07317 0.07335 0.15484 0.15634 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16027 0.16189 0.16511 0.19999 0.21952 0.22005 0.22506 0.22672 0.24327 0.24651 0.24910 0.24999 0.25674 0.29189 0.33116 0.33837 0.34156 0.34201 0.34230 0.34276 0.34294 0.34518 0.35192 0.35221 0.35260 0.35263 0.35269 0.35273 0.35323 0.35676 0.40459 0.42453 0.42601 0.42927 0.44444 0.46448 0.46465 0.46485 0.46637 0.47050 0.47333 0.48608 0.50012 0.52377 RFO step: Lambda=-9.42748502D-09. 1 2 0.00028727 0.00000009 0.00000004 0.00000001 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 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 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 2.68517 2.68526 2.68575 2.67026 2.68584 2.67025 2.67627 2.86286 2.67619 2.86284 2.66840 2.06817 2.66846 2.06814 2.67248 2.07228 2.67252 2.07228 2.08801 2.08980 2.08495 2.08496 2.08801 2.08980 2.67085 2.07017 2.67079 2.07017 2.06965 2.06965 2.11905 2.01807 2.13292 2.12919 2.01755 2.13347 2.12922 2.04687 2.10470 2.13160 2.04687 2.10462 2.13168 2.08289 2.09515 2.10513 2.08280 2.09533 2.10504 2.12414 2.06916 2.08989 2.12416 2.06915 2.08988 1.94153 1.93909 1.93685 1.85601 1.89681 1.89083 1.93686 1.94150 1.93910 1.89683 1.89086 1.85598 2.09462 2.08682 2.10172 2.09471 2.08675 2.10170 2.08857 2.09527 2.09933 2.08853 2.09528 2.09937 2.58141 -0.64187 2.58949 -0.63302 3.07266 -0.06147 0.01256 -3.12157 -3.06887 0.06584 -0.01413 3.12058 3.07346 -0.06074 0.01258 -3.12162 -3.06960 0.06513 -0.01408 3.12065 -0.00247 3.13775 3.13153 -0.01143 -0.92981 1.13433 -3.04396 2.21962 -1.99943 0.10547 -0.00254 3.13772 3.13154 -0.01139 -3.04509 -0.93094 1.13316 0.10427 2.21842 -2.00068 0.00533 3.13956 -3.12934 0.00490 0.00524 3.13955 -3.12945 0.00487 -0.00584 3.13929 3.13713 -0.00092 -0.00581 3.13927 3.13713 -0.00097 0.00439 -3.14075 -3.12978 0.00827 0.00444 -3.14065 -3.12981 0.00828 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00013 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 0.00000 0.00001 0.00002 0.00003 0.00014 0.00014 0.00014 0.00012 0.00013 0.00012 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00002 0.00000 0.00009 -0.00006 -0.00003 0.00002 0.00004 -0.00006 0.00004 0.00004 -0.00008 -0.00001 0.00008 -0.00007 0.00001 0.00006 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00037 0.00040 -0.00035 -0.00042 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00009 -0.00002 -0.00006 -0.00008 -0.00006 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00000 0.00006 0.00008 0.00006 0.00007 0.00009 0.00007 -0.00001 0.00002 -0.00003 0.00000 0.00013 0.00012 0.00014 0.00014 0.00014 0.00016 0.00008 -0.00002 0.00012 0.00002 0.00007 -0.00002 0.00013 0.00003 0.00009 0.00002 0.00005 -0.00002 0.00006 0.00002 0.00003 0.00000 -0.00012 -0.00004 -0.00002 0.00006 -0.00009 -0.00005 0.00001 0.00005 0.00009 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00002 0.00005 -0.00007 0.00005 0.00004 -0.00009 -0.00003 0.00012 -0.00009 0.00000 0.00010 -0.00010 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00048 0.00053 -0.00038 -0.00044 0.00004 0.00003 -0.00001 -0.00001 -0.00006 -0.00009 -0.00001 -0.00005 -0.00007 -0.00007 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00007 -0.00004 0.00002 -0.00003 0.00002 0.00019 0.00021 0.00018 0.00018 0.00020 0.00018 -0.00001 0.00002 -0.00001 0.00002 0.00026 0.00027 0.00028 0.00026 0.00027 0.00029 0.00007 -0.00001 0.00010 0.00002 0.00006 -0.00001 0.00011 0.00004 0.00009 0.00003 0.00004 -0.00002 0.00006 0.00003 0.00002 0.00000 -0.00011 -0.00005 -0.00003 0.00003 -0.00008 -0.00005 -0.00001 0.00002 2.68526 2.68526 2.68574 2.67023 2.68582 2.67023 2.67629 2.86287 2.67621 2.86286 2.66842 2.06816 2.66847 2.06813 2.67248 2.07227 2.67252 2.07227 2.08800 2.08980 2.08495 2.08495 2.08801 2.08980 2.67084 2.07017 2.67079 2.07017 2.06965 2.06965 2.11898 2.01805 2.13293 2.12921 2.01761 2.13344 2.12919 2.04689 2.10474 2.13153 2.04692 2.10466 2.13159 2.08286 2.09527 2.10504 2.08280 2.09543 2.10494 2.12410 2.06920 2.08988 2.12412 2.06918 2.08988 1.94152 1.93913 1.93686 1.85601 1.89682 1.89079 1.93686 1.94150 1.93914 1.89684 1.89082 1.85598 2.09464 2.08682 2.10170 2.09473 2.08675 2.10168 2.08858 2.09530 2.09930 2.08853 2.09532 2.09933 2.58189 -0.64134 2.58911 -0.63346 3.07269 -0.06144 0.01255 -3.12158 -3.06893 0.06575 -0.01414 3.12053 3.07339 -0.06080 0.01257 -3.12163 -3.06956 0.06512 -0.01409 3.12058 -0.00251 3.13777 3.13150 -0.01141 -0.92963 1.13453 -3.04377 2.21980 -1.99923 0.10565 -0.00255 3.13774 3.13153 -0.01137 -3.04482 -0.93067 1.13344 0.10453 2.21868 -2.00039 0.00540 3.13955 -3.12924 0.00492 0.00530 3.13954 -3.12934 0.00491 -0.00575 3.13932 3.13718 -0.00094 -0.00576 3.13930 3.13715 -0.00097 0.00428 -3.14079 -3.12981 0.00830 0.00436 -3.14070 -3.12982 0.00830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000951 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600968e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 2 3 4 6 5 7 8 10 9 11 12 16 13 17 14 18 15 19 20 21 22 23 24 25 14 26 15 27 28 29 1.4209 1.421 1.4212 1.413 1.4213 1.413 1.4162 1.515 1.4162 1.5149 1.4121 1.0944 1.4121 1.0944 1.4142 1.0966 1.4142 1.0966 1.1049 1.1059 1.1033 1.1033 1.1049 1.1059 1.4134 1.0955 1.4133 1.0955 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 4 1 1 5 2 2 8 3 3 9 2 2 12 3 3 13 4 4 14 5 5 15 4 4 4 20 20 21 5 5 5 23 23 24 6 6 14 7 7 15 8 8 12 9 9 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 6 5 7 7 8 10 10 9 11 11 12 16 16 13 17 17 14 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 12 28 28 13 29 29 121.4126 115.6267 122.2075 121.9938 115.5971 122.2389 121.9952 117.2769 120.5902 122.1315 117.2768 120.5857 122.1361 119.3406 120.0431 120.6151 119.3356 120.0535 120.6097 121.704 118.5544 119.7416 121.7052 118.5535 119.7413 111.2416 111.1018 110.9736 106.3415 108.6793 108.3366 110.9736 111.24 111.1021 108.6805 108.3384 106.34 120.0131 119.566 120.4196 120.0182 119.5619 120.4186 119.6665 120.0502 120.283 119.6639 120.0508 120.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 6 6 1 1 4 4 1 1 7 7 1 1 5 5 2 2 10 10 2 2 2 8 8 8 3 3 11 11 3 3 3 9 9 9 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 26 26 7 7 27 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 2 2 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 6 5 7 8 10 8 10 12 16 12 16 9 11 9 11 13 17 13 17 14 18 14 18 20 21 22 20 21 22 15 19 15 19 23 24 25 23 24 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 8 28 8 28 9 29 9 147.9037 -36.7765 148.3671 -36.2696 176.0502 -3.522 0.7194 -178.8528 -175.8333 3.7723 -0.8096 178.796 176.0965 -3.4799 0.7208 -178.8556 -175.8751 3.7315 -0.8065 178.8002 -0.1416 179.7801 179.4236 -0.6548 -53.2743 64.9922 -174.4058 127.1747 -114.5588 6.0431 -0.1454 179.7781 179.424 -0.6525 -174.4706 -53.3387 64.925 5.974 127.1059 -114.6304 0.3055 179.8838 -179.2978 0.2805 0.3001 179.8832 -179.3043 0.2788 -0.3347 179.8679 179.7446 -0.0529 -0.333 179.8671 179.7444 -0.0555 0.2516 -179.9514 -179.3231 0.4739 0.2546 -179.9461 -179.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362574 0.000000 1.384192 2.349994 0.000000 2.397150 1.394797 3.434848 0.000000 2.397130 3.416770 1.383899 4.660634 0.000000 2.378813 1.394869 2.950798 2.415931 3.663875 0.000000 2.378850 2.937750 1.384457 3.663877 2.416004 3.558869 0.000000 3.665880 2.415962 4.610782 1.394887 5.789598 2.789735 4.717338 0.000000 3.665861 4.594299 2.397112 5.789560 1.394922 4.717281 2.789724 6.861258 0.000000 2.856969 2.510626 3.861033 1.493108 5.139556 3.789399 3.950492 2.492287 6.236340 0.000000 2.857010 3.843590 2.510735 5.139615 1.493006 3.950505 3.789418 6.236402 2.492214 5.666393 0.000000 3.653997 2.416071 4.262535 2.789753 5.022231 1.394985 4.636369 2.415973 5.984292 4.282781 5.299452 0.000000 3.654022 4.250257 2.397541 5.022205 2.789863 4.636352 1.394968 5.984326 2.416004 5.299424 4.282788 5.664517 0.000000 4.152158 2.789666 4.944069 2.415952 5.938744 2.415910 5.127242 1.394884 6.944189 3.777260 6.302790 1.394731 6.264470 0.000000 4.152241 4.929757 2.768133 5.938768 2.416122 5.127247 2.415941 6.944253 1.394974 6.302816 3.777305 6.264484 1.394754 7.085827 0.000000 2.635596 2.166750 2.857961 3.408161 3.154676 1.086342 3.647847 3.875880 4.119613 4.674732 3.296021 2.141759 4.508601 3.392244 4.707359 0.000000 2.631790 2.845927 2.162650 3.151511 3.406153 3.645002 1.085560 4.117241 3.875139 3.293063 4.672065 4.506303 2.143307 4.705182 3.392966 4.028673 0.000000 4.556666 3.406813 5.517981 2.164277 6.756725 3.876351 5.503256 1.086716 7.813965 2.708522 7.229878 3.394545 6.759588 2.144936 7.815152 4.962396 4.761561 0.000000 4.556667 5.501592 3.389864 6.756717 2.164303 5.503224 3.876385 7.813992 1.086760 7.229843 2.708417 6.759579 3.394624 7.815115 2.145044 4.763593 4.961718 8.795580 0.000000 2.963868 2.880953 3.611345 2.136409 4.946554 4.175049 3.372557 3.155858 5.866868 1.094590 5.719687 4.777767 4.618039 4.369291 5.731333 4.970172 2.580664 3.370885 6.904442 0.000000 2.742469 2.771444 3.882057 2.139659 5.002289 4.102870 4.258991 3.260036 6.191943 1.095131 5.306663 4.783699 5.608626 4.447483 6.446408 4.856421 3.819472 3.540280 7.109297 1.784153 0.000000 3.929737 3.421542 4.943220 2.155018 6.231263 4.567531 4.941179 2.595389 7.317287 1.095416 6.730111 4.791109 6.255396 3.986403 7.327501 5.538315 4.170350 2.350940 8.319133 1.769188 1.761922 0.000000 3.928872 4.926763 3.416713 6.231320 2.154835 4.944079 4.567098 7.318348 2.595860 6.728400 1.095288 6.258875 4.791029 7.329950 3.986765 4.176913 5.535413 8.319738 2.351973 6.732196 6.335259 7.797301 0.000000 2.969234 3.603313 2.887334 4.952242 2.136053 3.376323 4.176697 5.872183 3.152864 5.725744 1.094487 4.621443 4.777396 5.735617 4.367077 2.585103 4.969943 6.909958 3.366178 5.933027 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5.988070 3.854206 6.975930 3.400408 6.113375 3.400079 7.936487 2.154323 7.324491 4.645338 7.190215 2.153842 8.031468 1.086073 5.642298 4.287140 8.790882 2.466629 6.693607 7.492208 8.328051 4.662255 5.241163 5.359789 7.556993 2.480560 8.936927 0.000000 1.1612407 0.3858058 0.3665104 -9.90103 -9.90025 -9.89963 -9.89907 -9.89829 -9.89786 -9.89772 -9.89581 -9.88459 -9.88296 -1.00277 -0.79588 -0.77998 -0.71070 -0.70467 -0.69293 -0.66344 -0.62491 -0.61673 -0.57894 -0.54564 -0.54181 -0.51728 -0.49106 -0.44624 -0.43516 -0.43092 -0.42807 -0.39504 -0.39286 -0.38935 -0.37650 -0.36666 -0.36448 -0.35604 -0.34284 -0.34099 -0.32582 -0.31525 -0.31009 -0.30953 -0.30573 -0.29338 -0.26487 -0.22548 -0.22142 -0.21198 -0.19679 -0.03512 -0.03163 -0.03102 -0.01962 0.07817 0.08666 0.09834 0.10525 0.10961 0.11923 0.13132 0.13559 0.14199 0.14647 0.14705 0.14818 0.15149 0.16372 0.17201 0.18312 0.18409 0.19663 0.20083 0.21592 0.22386 0.22858 0.24021 0.24959 0.25482 0.26330 0.26520 0.27470 0.28794 0.29377 0.29649 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0.9296 0.4338 0.0178 19.1173 0.3259 -0.0778 9.1103 18.6229 -2929.2745 -805.4811 -606.9308 -45.0500 0.3851 29.3615 0.6006 0.0525 0.4879 -645.0041 -606.6464 -223.5750 0.4311 -0.2005 31.9955 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 0 184.14919999999995 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420932 0.000000 1.420981 2.478497 0.000000 2.405379 1.421240 3.667866 0.000000 2.405067 3.669405 1.421285 4.809535 0.000000 2.481134 1.413040 3.012103 2.478847 4.171648 0.000000 2.481547 3.010187 1.413034 4.167466 2.478897 3.187829 0.000000 3.694835 2.422911 4.859040 1.416222 6.062101 2.819638 5.154661 0.000000 3.694633 4.860106 2.422912 6.060994 1.416180 5.159122 2.819687 7.268125 0.000000 2.807973 2.550775 4.097486 1.514961 5.026269 3.861437 4.767460 2.565744 6.310296 0.000000 2.807242 4.100176 2.550747 5.028578 1.514949 4.772186 3.861427 6.314142 2.565754 5.018258 0.000000 3.755707 2.438436 4.401210 2.858127 5.583263 1.412055 4.420759 2.444621 6.550673 4.372907 6.120939 0.000000 3.755990 4.399893 2.438395 5.579045 2.858081 4.422167 1.412086 6.546287 2.444580 6.115243 4.372849 5.613684 0.000000 4.229325 2.811420 5.165292 2.472004 6.395478 2.447036 5.270692 1.414216 7.488599 3.869477 6.788033 1.413352 6.572898 0.000000 4.229403 5.165248 2.811435 6.392653 2.472001 5.274061 2.447098 7.486308 1.414238 6.782796 3.869501 6.575555 1.413320 7.576809 0.000000 2.731133 2.177830 2.766511 3.464033 3.751462 1.094429 2.840229 3.913942 4.542287 4.727991 4.501707 2.183051 3.846207 3.442830 4.593177 0.000000 2.731929 2.763041 2.177924 3.745868 3.464141 2.837155 1.094414 4.535386 3.913978 4.497038 4.728057 3.841107 2.183010 4.586439 3.442820 2.737814 0.000000 4.567929 3.416724 5.793641 2.166311 6.969525 3.916241 6.103968 1.096604 8.205075 2.764719 7.128343 3.437611 7.498315 2.177442 8.445847 5.010531 5.454016 0.000000 4.567612 5.795256 3.416726 6.969146 2.166264 6.109183 3.916289 8.206146 1.096604 7.124830 2.764749 7.503935 3.437573 8.449462 2.177458 5.461350 5.010567 9.127941 0.000000 2.727010 2.830621 3.760688 2.174601 4.679827 4.188593 4.306608 3.333544 5.843347 1.104925 4.845116 4.882709 5.560681 4.543268 6.227513 4.925018 4.077110 3.593782 6.671034 0.000000 2.831774 2.905937 4.168114 2.173571 4.823313 4.230631 5.114890 3.262006 6.180771 1.105875 4.490924 4.871285 6.413616 4.486068 6.871397 4.988505 5.059883 3.480589 6.868949 1.769581 0.000000 3.897599 3.464155 5.173649 2.170014 6.124934 4.647175 5.745303 2.671049 7.395901 1.103309 6.083804 4.887850 7.094085 4.082329 7.826096 5.605977 5.356299 2.410313 8.211635 1.794163 1.791075 0.000000 3.896929 5.176847 3.464194 6.127582 2.170006 5.751326 4.647235 7.400603 2.671047 6.083442 1.103311 7.101502 4.887833 7.832808 4.082364 5.362560 5.606099 8.215892 2.410284 5.883552 5.497805 7.133420 0.000000 2.726738 3.765949 2.830939 4.686439 2.174574 4.312923 4.188784 5.851903 3.333172 4.849912 1.104930 5.568989 4.882604 6.236739 4.542996 4.081403 4.925433 6.679865 3.593217 4.922037 4.253038 5.889501 1.794181 0.000000 2.830365 4.168243 2.905429 4.822553 2.173564 5.116682 4.230282 6.180956 3.262443 4.488226 1.105875 6.415751 4.871216 6.872767 4.486397 5.062128 4.988095 6.868670 3.481335 4.246316 3.868867 5.495231 1.791097 1.769567 0.000000 4.647274 3.430525 5.093071 3.953579 6.207345 2.172679 4.969791 3.441256 7.039329 5.468286 6.810881 1.095485 5.998407 2.183016 6.960011 2.509981 4.401328 4.347686 7.970619 5.958477 5.943328 5.965427 7.720458 6.223435 7.230858 0.000000 4.647653 5.091050 3.430474 6.202073 3.953536 4.970145 2.172665 7.033282 3.441225 6.804441 5.468231 5.996858 1.095489 6.955500 2.182978 4.405629 2.509850 7.963138 4.347660 6.215059 7.228035 7.711810 5.965418 5.958370 5.943261 6.272009 0.000000 5.324143 3.906605 6.242597 3.458661 7.475893 3.441159 6.273959 2.179612 8.545886 4.744211 7.859694 2.181329 7.536062 1.095211 8.584194 4.351694 5.526185 2.506670 9.509873 5.458145 5.377362 4.764910 8.894901 7.268355 7.946396 2.520324 7.837722 0.000000 5.324220 6.242549 3.906618 7.472839 3.458652 6.277530 3.441221 8.543345 2.179638 7.853970 4.744246 7.538983 2.181320 8.584192 1.095210 5.533268 4.351663 9.505809 2.506696 7.258430 7.944791 8.887433 4.764943 5.457757 5.377859 7.842771 2.520309 9.567204 0.000000 1.1920329 0.3621998 0.3165389 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= 176 176 176 176 176 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 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= 6524 LenP2D= 21955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.55D-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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.985100549395 -616.078609746827 -0.093509197432 -616.219906633874 -0.141296887047 -615.927366650724 0.292539983151 -616.228670537510 -0.301303886787 -616.261964151914 -0.033293614404 -616.262230898078 -0.000266746164 -616.262259602713 -0.000028704635 -616.261910384697 0.000349218016 -616.261910576557 -0.000000191860 -616.261911255610 -0.000000679053 -616.261911515086 -0.000000259476 -616.261911562765 -0.000000047679 -616.261911565628 -0.000000002863 -616.261911565832 -0.000000000205 -616.261911565856 -0.000000000023 -616.261911566 16 6.140960466851e+02 -3.299126376556e+03 1.135884427104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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. 6.40161609e-02 5.75186014e-03 3.29474515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010737750 0.002105468 -0.041122428 -0.020161371 -0.010356928 0.020566969 -0.002034964 0.006261948 0.006649897 -0.006969679 0.016650046 -0.012939816 0.014428063 -0.020282268 -0.012125967 0.002359346 -0.012006104 0.006935094 0.000619390 0.016726095 0.011836729 -0.006771384 -0.004510850 0.004819341 0.008229031 0.003793893 0.005071731 -0.000226394 0.004279778 -0.006997807 -0.000392153 -0.003770221 -0.007058515 -0.000002052 -0.008049546 0.005843465 0.000393107 0.009312011 0.006979846 -0.012214995 -0.001593042 0.008004678 0.011963641 0.001456344 0.007788163 0.006883618 -0.001787644 -0.000973426 -0.007025183 0.001628317 -0.001126108 -0.002927243 0.005267855 -0.002705840 0.002967639 -0.005174144 -0.002611153 0.006510534 0.006064979 -0.002013168 0.005444833 0.001304012 -0.005258346 -0.004790984 0.002270848 0.001290615 0.004860833 -0.002180095 0.001413526 -0.006483936 -0.006054547 -0.001892945 -0.005508326 -0.001274939 -0.005172466 -0.000018810 -0.005296396 0.003809219 0.000129524 0.005209243 0.003787937 -0.005502742 -0.001014875 0.003600838 0.005502908 0.001020759 0.003599937 0.041122428 0.008580160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.281426978178 -616.281440065786 -0.000013087608 -616.281440036742 0.000000029044 -616.281440078936 -0.000000042194 -616.281440079843 -0.000000000907 -616.281440079940 -0.000000000096 -616.281440079939 0.000000000001 -616.281440079939 0.000000000000 -616.281440080 8 6.130309923989e+02 -3.252275790647e+03 1.113130074168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13225 0.85942 0.93558 0.91805 0.96458 1.30608 1.18147 0.16381 0.47739 0.38013 1.17445 0.81389 0.77092 0.35524 0.77914 0.86725 0.88480 -0.04495 0.11560 0.07349 1.17445 0.81389 0.77096 0.35534 0.77925 0.86696 0.88484 -0.04566 0.11643 0.07337 1.17438 0.81396 0.75497 0.40284 0.90756 0.80674 0.87146 -0.14014 0.10796 -0.00143 1.17438 0.81396 0.75495 0.40269 0.90762 0.80670 0.87155 -0.14046 0.10863 -0.00189 1.17434 0.81410 0.75020 0.51852 0.93654 0.81770 0.87774 0.12346 0.21752 0.13237 1.17434 0.81410 0.75017 0.51842 0.93676 0.81755 0.87777 0.12359 0.21748 0.13219 1.17441 0.81406 0.75370 0.54299 0.91719 0.81205 0.87930 0.13492 0.22337 0.13149 1.17441 0.81406 0.75370 0.54297 0.91739 0.81175 0.87940 0.13508 0.22330 0.13147 1.17419 0.81432 0.72396 0.72136 0.93827 0.91200 0.88152 0.23321 0.21398 0.17433 1.17419 0.81432 0.72396 0.72133 0.93827 0.91204 0.88147 0.23324 0.21403 0.17422 1.17441 0.81416 0.75429 0.53105 0.90182 0.81254 0.88982 -0.03166 0.20637 0.17384 1.17441 0.81416 0.75429 0.53111 0.90196 0.81229 0.88990 -0.03192 0.20678 0.17375 1.17440 0.81418 0.75335 0.52496 0.92686 0.80866 0.87379 0.11723 0.16832 0.08371 1.17440 0.81418 0.75333 0.52487 0.92695 0.80853 0.87388 0.11692 0.16889 0.08359 0.51302 0.21768 0.51301 0.21769 0.51632 0.25148 0.51633 0.25150 0.50711 0.25318 0.50668 0.25177 0.51145 0.27347 0.51145 0.27350 0.50710 0.25319 0.50669 0.25182 0.51574 0.25604 0.51575 0.25608 0.51581 0.25752 0.51581 0.25754 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.318759 0.210179 0.210170 0.301699 0.301889 -0.362495 -0.362371 -0.383478 -0.383530 -0.787143 -0.787071 -0.226636 -0.226732 -0.245456 -0.245528 0.269302 0.269296 0.232193 0.232174 0.239714 0.241549 0.215074 0.215043 0.239713 0.241489 0.228217 0.228171 0.226674 0.226652 0.00000 -2.08109568e-03 1.37106597e-03 1.25082832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0053 0.0035 0.3179 0.3180 -78.7840 -89.6555 -82.9348 -2.9943 -0.0164 -0.0099 5.0074 -5.8641 0.8566 -2.9943 -0.0164 -0.0099 0.1866 0.1001 -14.3400 0.0378 0.1342 -0.3437 0.0446 0.0496 -5.9400 19.9469 -3249.2802 -436.6705 -958.9558 -15.5697 -0.0529 39.5488 -0.1043 0.3272 -0.0223 -702.6185 -713.0471 -218.0849 -0.0079 0.1385 40.9981 0 -616.2814401 3.695E-9 1.027E-5 3.7228904,-4.3597777,0.6368873,-2.2262065,-0.0122023,-0.0073346 C01 [X(C14H14O1)] -0.0020811 0.0013711 0.1250828 @ 0.000029152 0.000028555 -0.000006291 -0.000030562 -0.000015468 0.000020779 -0.000008425 -0.000018302 -0.000007142 0.000016564 -0.000014296 0.000008696 -0.000014064 0.000015460 0.000023497 0.000028360 0.000012456 -0.000016597 -0.000018815 -0.000008681 -0.000020610 -0.000009183 0.000013633 -0.000010916 0.000010878 -0.000012312 -0.000014406 -0.000004455 -0.000000584 -0.000000642 0.000006119 -0.000001718 -0.000001967 -0.000007385 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AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078462 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23981.inp" -scrdir="/scratch/" chk=000078462-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078462 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000041 0.000016 0.009746 0.003785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.821582e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.8333094250 178 416 178 53 53 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 0 184.14919999999995 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420932 0.000000 1.420981 2.478497 0.000000 2.405379 1.421241 3.667866 0.000000 2.405067 3.669405 1.421284 4.809535 0.000000 2.481135 1.413040 3.012103 2.478847 4.171647 0.000000 2.481547 3.010187 1.413035 4.167466 2.478897 3.187829 0.000000 3.694834 2.422911 4.859040 1.416222 6.062100 2.819638 5.154661 0.000000 3.694633 4.860106 2.422912 6.060994 1.416180 5.159122 2.819687 7.268125 0.000000 2.807973 2.550775 4.097487 1.514960 5.026269 3.861437 4.767461 2.565744 6.310296 0.000000 2.807242 4.100176 2.550746 5.028579 1.514950 4.772187 3.861427 6.314142 2.565754 5.018259 0.000000 3.755707 2.438435 4.401210 2.858127 5.583262 1.412054 4.420759 2.444621 6.550673 4.372907 6.120940 0.000000 3.755990 4.399892 2.438395 5.579045 2.858081 4.422167 1.412086 6.546287 2.444580 6.115243 4.372849 5.613683 0.000000 4.229325 2.811420 5.165291 2.472004 6.395477 2.447035 5.270692 1.414216 7.488598 3.869476 6.788033 1.413352 6.572898 0.000000 4.229403 5.165248 2.811435 6.392653 2.472001 5.274061 2.447098 7.486308 1.414238 6.782796 3.869501 6.575554 1.413320 7.576809 0.000000 2.731133 2.177829 2.766511 3.464033 3.751461 1.094429 2.840229 3.913942 4.542287 4.727991 4.501707 2.183051 3.846206 3.442830 4.593176 0.000000 2.731929 2.763040 2.177924 3.745867 3.464141 2.837154 1.094414 4.535386 3.913978 4.497038 4.728058 3.841106 2.183010 4.586438 3.442821 2.737813 0.000000 4.567929 3.416724 5.793641 2.166311 6.969524 3.916240 6.103968 1.096604 8.205075 2.764719 7.128343 3.437611 7.498315 2.177442 8.445846 5.010531 5.454015 0.000000 4.567612 5.795256 3.416726 6.969146 2.166264 6.109183 3.916289 8.206146 1.096604 7.124831 2.764749 7.503934 3.437572 8.449462 2.177458 5.461350 5.010566 9.127941 0.000000 2.727010 2.830621 3.760688 2.174601 4.679827 4.188593 4.306609 3.333544 5.843347 1.104925 4.845115 4.882709 5.560681 4.543269 6.227513 4.925018 4.077110 3.593782 6.671034 0.000000 2.831774 2.905938 4.168114 2.173571 4.823313 4.230631 5.114891 3.262006 6.180771 1.105875 4.490925 4.871285 6.413616 4.486067 6.871398 4.988505 5.059883 3.480589 6.868949 1.769581 0.000000 3.897599 3.464155 5.173649 2.170014 6.124934 4.647174 5.745302 2.671049 7.395900 1.103309 6.083804 4.887850 7.094084 4.082329 7.826096 5.605976 5.356298 2.410313 8.211635 1.794162 1.791075 0.000000 3.896928 5.176847 3.464193 6.127582 2.170006 5.751327 4.647235 7.400603 2.671046 6.083442 1.103310 7.101501 4.887832 7.832807 4.082364 5.362559 5.606099 8.215891 2.410284 5.883552 5.497805 7.133420 0.000000 2.726738 3.765949 2.830939 4.686439 2.174574 4.312924 4.188784 5.851903 3.333172 4.849912 1.104930 5.568990 4.882604 6.236738 4.542995 4.081403 4.925433 6.679865 3.593217 4.922038 4.253039 5.889501 1.794180 0.000000 2.830365 4.168244 2.905429 4.822553 2.173565 5.116682 4.230283 6.180956 3.262442 4.488226 1.105875 6.415751 4.871215 6.872767 4.486396 5.062128 4.988095 6.868670 3.481335 4.246316 3.868867 5.495231 1.791097 1.769568 0.000000 4.647274 3.430525 5.093071 3.953579 6.207345 2.172678 4.969791 3.441256 7.039328 5.468286 6.810881 1.095485 5.998407 2.183015 6.960010 2.509981 4.401327 4.347686 7.970619 5.958477 5.943328 5.965427 7.720457 6.223435 7.230859 0.000000 4.647653 5.091049 3.430474 6.202073 3.953536 4.970145 2.172665 7.033282 3.441224 6.804441 5.468231 5.996858 1.095489 6.955500 2.182978 4.405629 2.509850 7.963138 4.347659 6.215059 7.228035 7.711809 5.965416 5.958369 5.943260 6.272009 0.000000 5.324143 3.906606 6.242597 3.458661 7.475892 3.441159 6.273959 2.179612 8.545886 4.744211 7.859694 2.181329 7.536063 1.095212 8.584194 4.351695 5.526185 2.506670 9.509874 5.458146 5.377362 4.764910 8.894901 7.268355 7.946397 2.520324 7.837723 0.000000 5.324221 6.242549 3.906619 7.472839 3.458652 6.277530 3.441221 8.543345 2.179638 7.853970 4.744246 7.538983 2.181320 8.584192 1.095210 5.533268 4.351664 9.505809 2.506695 7.258430 7.944791 8.887433 4.764942 5.457757 5.377859 7.842771 2.520308 9.567205 0.000000 C14H14O 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 0 184.14919999999995 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1920330 0.3621998 0.3165389 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= 6524 LenP2D= 21955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.55D-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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.023640194360 -616.097702638482 -0.074062444123 -616.222312591888 -0.124609953406 -615.792099528336 0.430213063552 -616.231289542409 -0.439190014072 -616.280807380775 -0.049517838367 -616.281209705324 -0.000402324549 -616.281262630962 -0.000052925638 -616.281266610896 -0.000003979934 -616.281441518053 -0.000174907157 -616.281441721479 -0.000000203426 -616.281441821554 -0.000000100074 -616.281441995826 -0.000000174272 -616.281442004688 -0.000000008862 -616.281442005644 -0.000000000956 -616.281442005727 -0.000000000084 -616.281442005716 0.000000000012 -616.281442006 17 6.130310344578e+02 -3.252276060899e+03 1.113130275010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782499. 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= 7.36D-15 1.11D-09 XBig12= 4.02D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 7.89D+01 1.73D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 4.12D-01 6.66D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.64D-04 1.13D-03. 59 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 1.36D-08 9.64D-06. 5 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 9.42D-13 8.77D-08. 3 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 4.34D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.541 0.042 147.028 -4.188 0.005 98.466 374.563 0.111 287.979 -16.543 -0.015 171.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.800S 2017-06-13T10:33:14.000+02:00 -18.79848 -9.96330 -9.96329 -9.91608 -9.91600 -9.90711 -9.90705 -9.90627 -9.90620 -9.90460 -9.90453 -9.90266 -9.90257 -9.88838 -9.88833 -0.97827 -0.78550 -0.77072 -0.70409 -0.69987 -0.68284 -0.66039 -0.62078 -0.61459 -0.57348 -0.54515 -0.52786 -0.51705 -0.48498 -0.44324 -0.42884 -0.42448 -0.41997 -0.39237 -0.38987 -0.37300 -0.37273 -0.36637 -0.36452 -0.34634 -0.34157 -0.33487 -0.33288 -0.31573 -0.31224 -0.31003 -0.30460 -0.28707 -0.28415 -0.22733 -0.21894 -0.21598 -0.18775 -0.04296 -0.03659 -0.03036 -0.02279 0.05796 0.09156 0.09514 0.10528 0.11283 0.11394 0.12697 0.13294 0.13426 0.13991 0.14146 0.14472 0.15429 0.16062 0.16879 0.17753 0.18055 0.18167 0.18666 0.19738 0.21928 0.22815 0.22955 0.24210 0.25153 0.26087 0.26134 0.26738 0.27401 0.28570 0.29132 0.29833 0.30181 0.30821 0.33209 0.34034 0.35512 0.35639 0.36204 0.36569 0.36879 0.37168 0.38243 0.38509 0.38709 0.38803 0.40479 0.40763 0.41218 0.41470 0.42008 0.42555 0.43138 0.44229 0.45501 0.47713 0.48334 0.49279 0.50015 0.53338 0.54829 0.54879 0.55956 0.59806 0.62295 0.62687 0.62878 0.63699 0.64071 0.66327 0.67121 0.70632 0.72252 0.73461 0.76168 0.81940 0.87786 0.88833 0.90819 0.91290 0.92913 0.93640 0.96245 0.97645 0.98189 0.98407 1.00470 1.05653 1.06398 1.07399 1.09628 1.09675 1.13098 1.13882 1.17549 1.19621 1.20843 1.21948 1.22726 1.28278 1.28955 1.32625 1.37239 1.47165 1.47436 1.82872 22.28497 22.31015 22.52958 22.53306 22.57730 22.58112 22.62943 22.63961 22.65425 22.65888 22.67929 22.70239 22.78123 22.78626 41.58896 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.318728 0.210139 0.210132 0.301644 0.301835 -0.362451 -0.362333 -0.383477 -0.383528 -0.787125 -0.787053 -0.226629 -0.226723 -0.245460 -0.245533 0.269314 0.269309 0.232193 0.232173 0.239714 0.241545 0.215075 0.215045 0.239714 0.241486 0.228218 0.228171 0.226677 0.226656 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 O C C C C C C C C C C C C C C -0.318728 0.210139 0.210132 0.301644 0.301835 -0.093137 -0.093024 -0.151285 -0.151355 -0.090790 -0.090808 0.001589 0.001448 -0.018783 -0.018877 0.00000 -2.15874738e-03 -1.25124299e-01 1.28169831e-03 2.13541109e+02 4.23703504e-02 1.47027913e+02 -4.18833392e+00 4.92382917e-03 9.84663919e+01 -3.6563 -0.0011 -0.0010 -0.0008 6.3838 10.7335 31.0846 38.7868 75.7333 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 30.9724 38.7844 75.7332 118.0734 123.3106 162.8990 174.0818 203.7899 239.3036 263.3813 289.0057 396.2923 419.4695 439.1782 440.6214 490.3079 529.4549 538.4115 542.7404 584.2646 616.9217 702.8697 712.5409 737.8745 755.6038 761.4768 771.1037 803.9162 855.4614 864.7564 866.3167 936.2556 943.5847 976.7033 979.3745 984.6936 985.7478 1041.9751 1043.4644 1046.1844 1046.8186 1101.9493 1112.5470 1165.6790 1170.4494 1173.6829 1183.8987 1223.4637 1233.2450 1278.3563 1284.6169 1374.8101 1383.7870 1402.5010 1402.5495 1426.1248 1428.4366 1460.2830 1460.3379 1474.4476 1477.5584 1477.8901 1485.2015 1588.0371 1600.6660 1604.2493 1612.9213 2983.7046 2983.9947 3062.7791 3063.0344 3091.4967 3091.7839 3123.6908 3123.8227 3135.6074 3136.1118 3152.9569 3154.6112 3167.3690 3168.3215 4.5859 3.6639 3.9358 1.0541 1.0533 3.3055 3.2712 3.6244 3.4950 3.9856 3.9987 3.6949 3.5561 2.8956 3.0376 4.2639 3.8443 5.2085 4.1380 7.3365 6.0391 4.4656 3.0723 2.0866 1.3425 4.2853 1.8282 4.6954 1.4450 3.8748 1.3070 1.3640 1.3669 1.3123 1.3097 1.6012 1.6014 2.0429 2.0314 1.5230 1.5409 2.3406 1.8707 1.6902 1.0748 1.1939 2.6556 2.7270 2.9742 1.5083 1.4474 6.6829 6.6596 1.2626 1.2816 1.9948 1.9808 1.0519 1.0502 1.6313 1.3079 1.5970 2.1855 6.2046 6.3302 6.6848 7.1525 1.0367 1.0367 1.0967 1.0967 1.1003 1.1002 1.0866 1.0866 1.0890 1.0891 1.0939 1.0936 1.1005 1.1000 0.0026 0.0032 0.0133 0.0087 0.0094 0.0517 0.0584 0.0887 0.1179 0.1629 0.1968 0.3419 0.3687 0.3291 0.3475 0.6039 0.6349 0.8896 0.7182 1.4756 1.3542 1.2998 0.9190 0.6693 0.4516 1.4640 0.6405 1.7879 0.6230 1.7072 0.5779 0.7045 0.7170 0.7376 0.7401 0.9147 0.9168 1.3068 1.3032 0.9821 0.9948 1.6746 1.3642 1.3532 0.8676 0.9690 2.1930 2.4050 2.6651 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