Gaussian 09 GINC-KIMIK2101 CBGUSER 000158157 EM64L-G09RevD.01 2-Sep-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 255.17910319999987 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41FOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31850.inp" -scrdir="/scratch/" chk=000158157.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 000158157 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 40 20 41 1.3394 1.3634 1.4312 1.2235 1.4905 1.5006 1.4919 1.4925 1.491 1.4754 1.0856 1.4742 1.0869 1.0955 1.0957 1.0954 1.0955 1.0954 1.0959 1.3468 1.0892 1.5034 1.5025 1.095 1.0949 1.095 1.095 1.095 1.0938 1.5005 1.0971 1.0973 1.3901 1.3904 1.3949 1.0866 1.3949 1.0866 1.3948 1.086 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 115.4443 116.7715 120.3706 119.0912 117.3063 113.5036 119.7384 118.1022 117.8888 117.8194 113.2111 120.4185 117.0758 118.2023 117.7766 113.5271 113.1822 110.3791 110.5469 106.9381 107.6891 107.8911 110.6188 113.2137 110.3159 107.8707 107.7859 106.8129 127.7176 115.0288 117.2491 126.4109 109.5325 124.0566 121.1561 123.7879 115.0561 110.231 110.2552 112.3676 108.5271 107.653 107.6784 110.1695 110.1233 112.9184 108.4511 107.5373 107.4922 109.0504 109.7068 109.7324 110.2176 110.2305 107.8904 119.6913 119.6495 120.6592 119.668 120.9364 119.3954 119.6702 120.9427 119.3869 120.009 120.0186 119.9724 119.9996 120.0222 119.9783 120.0049 120.0011 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 18 0.0097 179.9812 179.9926 59.1927 -59.1759 -143.1643 1.883 1.2632 146.3104 1.1662 146.2525 -142.0466 3.0397 -26.9352 92.8777 -147.8328 41.716 161.5289 -79.1816 -173.7524 -53.9396 65.35 -79.4985 41.7078 161.3373 -148.7907 -27.5843 92.0451 66.0043 -172.7894 -53.1599 139.1806 -3.4178 -2.3958 -144.9943 86.4235 -94.3789 156.5117 -24.2907 -60.2186 118.979 85.6986 -94.329 155.3489 -24.6788 -60.5341 119.4382 179.9963 0.0031 0.8141 -179.1792 120.1488 -120.0516 0.0731 -59.8574 59.9422 -179.9331 120.3059 -120.1111 0.0524 -59.6878 59.8952 -179.9413 -89.97 89.9971 30.5167 -149.5162 149.5038 -30.5291 179.9699 0.1252 0.0031 -179.8417 -179.9642 -0.1084 0.0026 179.8584 -0.0023 -179.9548 179.8448 -0.1076 -0.009 179.9489 -179.8671 0.0909 -179.9633 -0.0041 -0.0109 179.9484 179.969 0.0098 0.011 -179.9482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 10965 LenP2D= 34571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.95D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00094 0.00143 0.00245 0.00522 0.00728 0.00851 0.01208 0.01330 0.01620 0.01889 0.02120 0.02156 0.02156 0.02157 0.02167 0.02176 0.02187 0.02193 0.02200 0.02224 0.02353 0.02547 0.02903 0.03025 0.04430 0.04736 0.05287 0.05756 0.05814 0.05996 0.06014 0.06554 0.06809 0.06956 0.07052 0.07251 0.07367 0.09334 0.10309 0.11250 0.12412 0.13843 0.15264 0.15773 0.15925 0.15995 0.15997 0.16000 0.16001 0.16006 0.16009 0.16018 0.16027 0.16032 0.16071 0.16086 0.16150 0.16194 0.16243 0.16796 0.18326 0.19632 0.21881 0.21945 0.22061 0.23124 0.23214 0.23636 0.24772 0.24997 0.25039 0.25369 0.25706 0.26004 0.27670 0.29922 0.30801 0.32098 0.32682 0.33086 0.33186 0.33733 0.33970 0.33993 0.34150 0.34176 0.34198 0.34201 0.34220 0.34229 0.34240 0.34246 0.34289 0.34349 0.34598 0.34863 0.34921 0.35044 0.35197 0.35212 0.35222 0.35280 0.35463 0.35882 0.37092 0.38518 0.42471 0.42656 0.46417 0.46630 0.47137 0.48271 0.49647 0.54437 0.58333 0.93041 RFO step: Lambda=-4.35209379D-09. 1 2 0.00081143 0.00000039 0.00000026 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.66449 2.66074 2.84020 2.37970 2.90380 2.95312 2.88670 2.88894 2.96978 2.80631 2.07173 2.79619 2.06622 2.08320 2.09084 2.09167 2.09083 2.08565 2.08963 2.58383 2.07897 2.87220 2.86901 2.09502 2.09481 2.08616 2.09428 2.09433 2.08143 2.84972 2.08768 2.08721 2.68191 2.67750 2.66537 2.07046 2.66994 2.07098 2.65807 2.06679 2.65402 2.06658 2.01384 2.05489 2.08987 2.08865 2.01604 1.98243 2.16486 1.97118 2.09636 1.94474 2.02465 2.14089 2.01790 2.06061 2.04135 1.98900 1.95279 1.91446 1.93282 1.89491 1.88593 1.88104 1.92415 1.96947 1.92295 1.88216 1.88439 1.87802 2.21191 2.02504 2.04624 2.13636 1.92424 2.22250 2.10556 2.17788 1.99974 1.93760 1.93718 1.95581 1.85855 1.88497 1.88593 1.92651 1.93018 1.98095 1.85807 1.87941 1.88373 1.88036 1.88115 1.88262 1.97166 1.95589 1.88882 2.10017 2.10654 2.07648 2.11176 2.08631 2.08509 2.11341 2.08814 2.08163 2.06063 2.12793 2.09462 2.05883 2.12749 2.09686 2.06771 2.07022 2.14525 -0.00831 3.12020 2.86893 0.73620 -1.29956 -2.46910 0.13775 0.06495 2.67180 -0.03308 2.53942 -2.50191 0.07059 -0.61489 1.48910 -2.72007 0.61722 2.72121 -1.48796 3.09813 -1.08106 0.99295 -1.43480 0.67080 2.77028 -2.65079 -0.54518 1.55430 1.12285 -3.05473 -0.95525 2.31177 -0.16584 -0.14109 -2.61870 2.65556 -0.48515 -2.35968 0.78280 0.06337 -3.07733 2.43810 -0.71738 -2.63959 0.48811 -0.14286 2.98484 -3.13103 0.01019 0.00966 -3.13230 2.10437 -2.11527 -0.00499 -1.03689 1.02666 3.13694 2.12250 -2.10912 0.01084 -1.01945 1.03212 -3.13111 -1.29817 1.84618 0.77762 -2.36122 2.91675 -0.22209 3.14132 0.00707 -0.00298 -3.13722 3.13751 -0.00781 -0.00136 3.13650 0.00443 -3.14024 3.13868 -0.00599 0.00403 -3.13983 -3.13385 0.00548 3.13777 -0.00165 -0.00081 -3.14023 3.14125 -0.00252 0.00188 3.14129 0.00000 0.00002 0.00000 -0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00000 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 0.00005 -0.00010 -0.00005 0.00001 -0.00011 -0.00001 -0.00002 0.00011 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00004 0.00000 -0.00005 0.00000 0.00009 -0.00010 0.00003 -0.00015 0.00009 0.00003 0.00005 -0.00009 0.00001 -0.00001 0.00001 0.00002 -0.00002 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0.00003 0.00006 -0.00008 -0.00004 0.00002 -0.00010 -0.00003 0.00001 0.00010 -0.00003 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00001 -0.00006 -0.00001 0.00009 -0.00007 -0.00002 -0.00009 0.00007 -0.00001 0.00007 -0.00009 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00013 -0.00022 -0.00020 -0.00022 -0.00011 0.00007 -0.00006 0.00012 -0.00022 -0.00011 -0.00010 0.00001 0.00049 0.00052 0.00052 0.00059 0.00062 0.00062 0.00045 0.00048 0.00048 -0.00047 -0.00049 -0.00048 -0.00051 -0.00052 -0.00051 -0.00040 -0.00041 -0.00040 -0.00012 -0.00002 -0.00009 0.00001 0.00001 -0.00008 -0.00005 -0.00014 -0.00014 -0.00023 0.00012 0.00003 0.00008 -0.00001 -0.00001 -0.00010 -0.00008 -0.00023 0.00000 -0.00015 0.00010 0.00011 0.00009 0.00024 0.00025 0.00023 0.00119 0.00120 0.00114 0.00105 0.00105 0.00099 0.00135 0.00142 0.00135 0.00143 0.00129 0.00137 0.00008 0.00009 0.00001 0.00002 -0.00008 -0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00005 -0.00001 2.66452 2.66080 2.84012 2.37965 2.90382 2.95302 2.88668 2.88895 2.96988 2.80627 2.07173 2.79619 2.06622 2.08320 2.09083 2.09168 2.09082 2.08565 2.08964 2.58383 2.07897 2.87220 2.86901 2.09502 2.09480 2.08616 2.09427 2.09434 2.08143 2.84974 2.08769 2.08722 2.68191 2.67748 2.66536 2.07045 2.66995 2.07098 2.65807 2.06679 2.65400 2.06658 2.01385 2.05496 2.08984 2.08865 2.01598 1.98242 2.16494 1.97111 2.09634 1.94465 2.02472 2.14088 2.01796 2.06053 2.04137 1.98899 1.95281 1.91447 1.93281 1.89492 1.88590 1.88103 1.92415 1.96947 1.92298 1.88214 1.88438 1.87802 2.21192 2.02502 2.04624 2.13637 1.92421 2.22253 2.10556 2.17787 1.99975 1.93763 1.93715 1.95581 1.85856 1.88497 1.88593 1.92654 1.93016 1.98094 1.85807 1.87944 1.88371 1.88039 1.88115 1.88267 1.97164 1.95585 1.88881 2.10015 2.10654 2.07649 2.11175 2.08631 2.08510 2.11340 2.08815 2.08163 2.06063 2.12793 2.09462 2.05883 2.12749 2.09686 2.06771 2.07021 2.14526 -0.00836 3.12007 2.86871 0.73600 -1.29978 -2.46921 0.13782 0.06489 2.67192 -0.03330 2.53931 -2.50201 0.07060 -0.61440 1.48962 -2.71955 0.61781 2.72183 -1.48734 3.09859 -1.08058 0.99344 -1.43528 0.67031 2.76980 -2.65129 -0.54570 1.55378 1.12245 -3.05515 -0.95566 2.31164 -0.16586 -0.14118 -2.61868 2.65557 -0.48522 -2.35974 0.78266 0.06323 -3.07756 2.43822 -0.71735 -2.63951 0.48810 -0.14287 2.98474 -3.13111 0.00995 0.00967 -3.13245 2.10447 -2.11516 -0.00489 -1.03665 1.02691 3.13717 2.12369 -2.10792 0.01198 -1.01840 1.03318 -3.13011 -1.29682 1.84760 0.77897 -2.35979 2.91804 -0.22072 3.14140 0.00717 -0.00298 -3.13721 3.13743 -0.00789 -0.00137 3.13649 0.00442 -3.14024 3.13865 -0.00600 0.00404 -3.13983 -3.13383 0.00548 3.13773 -0.00163 -0.00086 -3.14022 3.14128 -0.00255 0.00192 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003223 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 5 6 7 8 6 9 21 10 22 23 24 25 26 27 28 11 29 12 13 30 31 32 33 34 35 15 36 37 16 17 18 38 19 39 20 40 20 41 1.41 1.408 1.503 1.2593 1.5366 1.5627 1.5276 1.5288 1.5715 1.485 1.0963 1.4797 1.0934 1.1024 1.1064 1.1069 1.1064 1.1037 1.1058 1.3673 1.1001 1.5199 1.5182 1.1086 1.1085 1.1039 1.1082 1.1083 1.1014 1.508 1.1048 1.1045 1.4192 1.4169 1.4105 1.0956 1.4129 1.0959 1.4066 1.0937 1.4044 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 2 2 3 9 9 12 11 11 11 30 30 31 11 11 11 33 33 34 2 2 2 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 21 9 21 21 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 29 3 6 6 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 115.3847 117.7364 119.7409 119.6709 115.5107 113.585 124.0371 112.9402 120.1128 111.4252 116.0042 122.6638 115.6169 118.0644 116.9607 113.9611 111.8867 109.6905 110.7422 108.5704 108.0559 107.7755 110.2456 112.8422 110.177 107.8396 107.9676 107.6029 126.7329 116.0261 117.241 122.4045 110.2506 127.34 120.6397 124.7836 114.5768 111.0163 110.9923 112.0599 106.487 108.001 108.0558 110.381 110.5913 113.5003 106.4594 107.6824 107.9301 107.7368 107.7818 107.8663 112.9678 112.0642 108.2213 120.3308 120.6957 118.9733 120.9949 119.5369 119.4669 121.0893 119.6416 119.2688 118.0655 121.9216 120.0126 117.9624 121.8963 120.1412 118.4712 118.6148 122.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 21 21 4 4 6 6 21 21 4 4 5 5 22 22 5 5 29 29 9 9 9 13 13 13 9 9 9 12 12 12 2 2 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 6 15 36 37 9 21 9 21 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 22 10 22 11 29 11 29 11 29 2 3 2 3 2 3 12 13 12 13 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 -0.4762 178.7744 164.3776 42.1812 -74.4594 -141.4688 7.8927 3.7213 153.0828 -1.8953 145.4981 -143.3489 4.0445 -35.2308 85.319 -155.8487 35.3641 155.9139 -85.2538 177.5099 -61.9403 56.892 -82.2082 38.434 158.7252 -151.8788 -31.2366 89.0546 64.3345 -175.0233 -54.7321 132.4545 -9.5018 -8.0838 -150.0402 152.1523 -27.7968 -135.2 44.8509 3.6309 -176.3182 139.6928 -41.103 -151.2376 27.9666 -8.1852 171.019 -179.395 0.5837 0.5536 -179.4677 120.5713 -121.196 -0.2857 -59.4094 58.8232 179.7336 121.61 -120.8436 0.6209 -58.4101 59.1362 -179.3992 -74.3795 105.7783 44.5542 -135.2881 167.1175 -12.7248 179.9842 0.4054 -0.1709 -179.7497 179.7662 -0.4475 -0.0781 179.7081 0.254 -179.9223 179.8331 -0.3432 0.2307 -179.899 -179.5563 0.3139 179.7809 -0.0946 -0.0463 -179.9218 179.9801 -0.1446 0.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.17910319999987 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41FOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235607 0.000000 8.296081 2.310064 0.000000 8.778947 3.211135 3.379574 0.000000 9.714237 3.659063 2.921689 1.490491 0.000000 8.314012 2.318695 2.385488 1.500567 1.491029 0.000000 8.573429 3.407820 3.563584 1.491940 2.539827 2.579643 0.000000 9.033920 4.160638 4.770097 1.492502 2.588157 2.556185 2.495898 0.000000 10.787077 4.846083 4.117374 2.565138 1.475379 2.541237 3.811063 2.977076 0.000000 7.592691 1.363444 1.223525 2.581685 2.544417 1.474215 2.972656 3.824709 3.772879 0.000000 11.994151 6.104026 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6.345029 5.361433 6.384169 7.528502 7.630983 8.745762 8.898106 9.884119 9.915829 3.097733 4.404350 1.793402 0.000000 9.672476 4.390683 3.538158 2.180895 3.525949 3.152096 1.106866 2.803108 4.810545 3.441854 5.962230 7.251049 6.369594 5.298629 6.245202 6.120507 7.558554 7.329765 8.582563 8.447181 3.713351 3.881217 1.787954 1.788035 0.000000 11.111939 5.705322 5.370037 2.175297 3.103548 3.511359 2.853651 1.106418 3.369407 4.799755 4.493032 5.276718 5.473106 7.077831 7.942645 7.986796 8.998160 9.055266 9.972404 9.965464 3.876490 3.725092 3.864674 2.675069 3.206359 0.000000 9.815778 4.727949 5.084141 2.205719 2.843284 2.736550 3.525385 1.103679 2.874832 4.162989 4.167903 4.831174 5.391591 6.208860 6.886470 6.993608 7.785043 7.956508 8.672560 8.718763 3.897077 2.435603 4.374427 3.856084 3.803985 1.786187 0.000000 9.604480 4.783241 4.944228 2.173948 3.546879 3.113048 2.777863 1.105787 4.180517 4.193194 5.505184 6.394683 6.478642 6.106630 6.740218 6.554777 7.863822 7.525073 8.705018 8.522150 4.369161 3.141056 3.789046 3.138050 2.566638 1.789344 1.782985 0.000000 10.562549 4.993395 5.070992 2.892810 2.202125 2.918306 4.322472 2.812752 1.100143 4.288117 2.111139 2.665949 3.527300 6.417973 7.305053 7.817482 7.966347 8.868892 9.006970 9.387399 3.144366 2.734099 4.808117 4.568070 5.045457 3.082645 2.214856 3.825329 0.000000 13.555163 7.823368 7.325807 5.725122 4.579136 5.884659 6.758371 5.852268 3.244698 6.950417 2.178941 1.108636 2.831973 9.037925 10.108896 10.870203 10.585511 11.981419 11.726015 12.348106 4.832716 5.961222 6.994636 6.610678 7.733113 5.609989 5.469451 6.946741 3.445299 0.000000 12.512966 7.130008 6.973389 5.914424 4.586427 5.595952 7.110611 6.199221 3.247858 6.496241 2.178555 1.108526 2.827120 8.252487 9.220651 10.116771 9.492806 11.154678 10.590987 11.342437 4.864320 5.506913 7.225529 7.233336 8.044087 6.269986 5.651889 7.250022 3.446113 1.776359 0.000000 12.257480 6.922682 6.939914 5.109756 4.119723 5.071966 6.418489 4.989576 2.635812 6.279278 2.188412 1.103946 3.516017 8.247198 9.126643 9.804575 9.555350 10.799346 10.576548 11.129503 4.730719 4.848234 6.798595 6.472741 7.248379 4.962474 4.328490 6.012946 2.316310 1.790030 1.790563 0.000000 12.190220 6.330209 5.475014 5.415521 3.894192 5.033982 6.198033 6.300500 3.281488 5.455407 2.169129 2.813943 1.108246 7.155542 8.395541 9.419433 8.769710 10.630879 10.057701 10.885260 3.546802 5.405569 5.928753 6.359065 7.233405 6.438658 6.149294 7.324620 4.163601 3.179072 2.631533 3.826457 0.000000 13.255595 7.097747 5.908659 5.205674 3.882252 5.350306 5.785210 5.960648 3.279857 5.983338 2.171812 2.822739 1.108270 8.042625 9.357698 10.220286 9.938071 11.492139 11.243454 11.926658 3.495466 5.867460 5.637081 5.635565 6.881237 5.799752 5.985378 7.025418 4.167626 2.646544 3.182823 3.836079 1.775521 0.000000 11.722727 5.507242 4.175692 4.126298 2.729997 4.009868 4.621292 5.229120 2.739787 4.363354 2.202673 3.525446 1.101445 6.342377 7.711777 8.595878 8.345953 9.904224 9.689719 10.362069 2.044323 4.685377 4.265159 4.742288 5.687767 5.341308 5.367824 6.193376 3.828155 3.851052 3.842505 4.373483 1.784076 1.786908 0.000000 6.233041 2.119796 2.460990 5.029330 5.179527 4.002206 4.969318 6.172017 6.400599 2.591226 7.256714 8.584350 7.282399 1.104750 2.189684 2.795095 3.371743 4.160522 4.573670 4.848232 5.030804 4.411122 4.390416 6.026308 4.875212 7.096231 6.481058 6.117757 6.837805 9.431859 8.810087 8.770086 7.505371 8.218885 6.470008 0.000000 6.222794 2.120715 2.901411 5.490428 5.167675 4.130442 5.812893 6.650334 6.096744 2.826095 6.733605 7.929925 6.701507 1.104506 2.178384 3.458378 2.664863 4.633369 4.071483 4.837053 5.016869 4.351786 5.231756 6.841240 5.983771 7.591975 6.717080 6.822858 6.566323 8.851436 7.941538 8.174056 6.674027 7.727554 6.022955 1.789830 0.000000 4.586062 3.102192 4.495911 5.751979 6.404529 4.901264 5.804625 6.343838 7.519311 4.034070 8.642976 9.813487 9.062055 2.743085 2.178917 1.095638 3.436260 2.170292 3.929716 3.411268 6.648464 4.879723 5.674096 6.873855 5.267763 7.366278 6.557509 5.877808 7.591327 10.720075 10.138612 9.709994 9.390120 10.010740 8.391651 2.655018 3.804327 0.000000 4.586108 3.610984 5.221498 7.296932 6.987026 5.802564 7.864211 8.173445 7.628553 4.802746 8.242550 9.171355 8.406062 2.750324 2.178181 3.437606 1.095917 3.927938 2.170548 3.409109 7.060958 5.596021 7.452601 8.929604 7.921140 9.210029 7.988250 8.253480 7.863218 10.202925 9.004095 9.259352 8.197967 9.494595 7.933090 3.659193 2.419588 4.343199 0.000000 2.642045 5.179065 6.937194 7.964111 8.616744 7.053724 8.171783 8.282319 9.549065 6.348216 10.681787 11.687810 11.235815 4.732595 3.463611 2.194740 3.925448 1.093699 3.449798 2.171093 8.986332 6.749329 8.152262 9.219384 7.557595 9.333999 8.305017 7.698685 9.441846 12.666166 11.928633 11.447123 11.472383 12.234564 10.666652 4.908031 5.607899 2.527856 5.021320 0.000000 2.645012 5.500735 7.427564 9.143808 9.060331 7.709446 9.742674 9.756749 9.639057 6.863362 10.364611 11.159403 10.717102 4.736938 3.463887 3.927418 2.196576 3.450947 1.093587 2.170444 9.297129 7.287539 9.475490 10.838457 9.596302 10.850011 9.478607 9.636630 9.666202 12.236493 10.986654 11.073203 10.522933 11.819021 10.312133 5.514302 4.779042 5.023038 2.526663 4.336731 0.000000 0.6158321 0.1122131 0.1067073 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= 225 225 225 226 226 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 10866 LenP2D= 33919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.74D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -909.026348939782 -909.085801884346 -0.059452944563 -909.345769269244 -0.259967384898 -908.084607486873 1.261161782371 -909.327702426289 -1.243094939417 -909.471399790798 -0.143697364509 -909.472267042620 -0.000867251822 -909.472697068624 -0.000430026004 -909.472828650716 -0.000131582092 -909.472836661522 -0.000008010806 -909.473300146461 -0.000463484939 -909.473300742922 -0.000000596460 -909.473300699342 0.000000043579 -909.473301036506 -0.000000337163 -909.473301077989 -0.000000041483 -909.473301079430 -0.000000001442 -909.473301079761 -0.000000000331 -909.473301079786 -0.000000000025 -909.473301080 18 9.064709630186e+02 -5.079570161716e+03 1.785373682896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85199935e-01 4.84035764e-01 -4.07398100e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042409891 0.022785550 -0.012278973 -0.001894103 0.016474239 -0.011714219 -0.004231040 -0.038828244 0.029855974 -0.006138446 0.024061281 0.009965566 0.034187906 -0.016141149 -0.004324305 -0.014953090 -0.016168417 -0.011427314 -0.007846302 0.004668105 0.013072832 0.001600462 0.011264943 -0.008455104 -0.001137805 -0.007153949 -0.010863563 0.021160433 0.025390562 -0.022700984 0.004909574 0.001437537 0.001655552 -0.002254747 -0.001659529 -0.001736625 -0.004619718 -0.000462090 0.002351282 -0.027371733 -0.013890302 0.010973587 0.022998777 -0.011942929 0.006043155 -0.004807534 0.007277739 0.004962521 -0.006056238 -0.001624266 -0.008002980 -0.006820446 0.012969037 0.009955251 -0.008980506 -0.003880244 -0.014755291 0.038367392 -0.020406008 0.011015030 -0.004562763 -0.003060305 0.008082254 -0.001147653 0.002513713 -0.005802641 -0.000826080 -0.005905706 0.002833922 0.004148430 0.004767545 0.003148447 -0.006739488 0.004528370 0.001407855 0.005870035 0.004414561 0.001671005 0.003118559 -0.002282146 -0.004077608 -0.005626552 0.004671973 0.000586296 -0.000658284 -0.002665914 -0.008353439 0.006111567 0.006503091 -0.001620634 0.008549996 -0.002762861 0.001327201 -0.002944854 -0.002446255 -0.004579234 0.007790310 -0.002152282 0.003278650 0.005551062 0.006993069 0.000233719 -0.005313959 -0.000086871 0.003474254 0.002955350 -0.001876345 0.005738079 0.002229745 -0.006193513 -0.000588704 0.003338544 0.000779293 0.004610641 0.002807090 -0.004254221 -0.002692352 -0.003896572 0.004784478 0.002641374 -0.004457430 -0.000441541 -0.004910480 0.042409891 0.011457893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.503866428550 -909.503889857561 -0.000023429011 -909.503889796538 0.000000061023 -909.503889928546 -0.000000132008 -909.503889958331 -0.000000029785 -909.503889964100 -0.000000005768 -909.503889964169 -0.000000000070 -909.503889964178 -0.000000000009 -909.503889964 8 9.049276372039e+02 -4.999023119238e+03 1.746179365498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.275974 -18.800662 -18.753765 -10.022954 -9.996402 -9.959247 -9.931837 -9.928873 -9.925854 -9.925052 -9.924694 -9.924671 -9.918606 -9.916058 -9.910072 -9.894929 -9.892201 -9.888494 -9.888411 -9.882264 -1.104029 -0.998119 -0.921839 -0.804303 -0.798715 -0.730268 -0.718588 -0.697833 -0.670073 -0.649382 -0.627828 -0.622967 -0.618598 -0.577960 -0.574469 -0.539575 -0.508027 -0.487446 -0.483716 -0.478431 -0.452334 -0.443628 -0.435319 -0.420541 -0.410613 -0.406462 -0.403630 -0.395468 -0.393563 -0.391726 -0.382535 -0.381542 -0.373381 -0.352911 -0.351939 -0.348880 -0.339837 -0.338196 -0.336768 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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 F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.168012 -0.220535 -0.213064 0.385387 -0.308468 -0.395804 -0.770779 -0.769993 -0.355318 0.181590 0.410515 -0.797655 -0.820243 -0.431445 0.504383 -0.369256 -0.368413 -0.380027 -0.380212 0.314747 0.296668 0.276696 0.228213 0.219112 0.221283 0.218436 0.230048 0.220623 0.218678 0.217130 0.219305 0.232191 0.224113 0.219450 0.251766 0.224091 0.229064 0.246024 0.247310 0.256089 0.256313 0.00000 -9.95925 -9.93184 -9.92887 -9.92585 -9.92505 -9.92469 -9.92467 -9.91861 -9.91606 -9.91007 -9.89493 -9.89220 -9.88849 -9.88841 -9.88226 -1.10403 -0.99812 -0.92184 -0.80430 -0.79872 -0.73027 -0.71859 -0.69783 -0.67007 -0.64938 -0.62783 -0.62297 -0.61860 -0.57796 -0.57447 -0.53957 -0.50803 -0.48745 -0.48372 -0.47843 -0.45233 -0.44363 -0.43532 -0.42054 -0.41061 -0.40646 -0.40363 -0.39547 -0.39356 -0.39173 -0.38254 -0.38154 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13099 0.86133 1.02579 0.91661 1.16545 1.40871 1.34201 0.38436 0.49699 0.47324 1.13247 0.85919 0.95535 0.90724 1.01783 1.18083 1.19816 0.22444 0.39694 0.40404 1.13252 0.85917 0.97326 0.86049 1.25136 1.08451 1.04438 0.44818 0.36115 0.25991 1.17435 0.81410 0.73736 0.43265 0.86206 0.83333 0.87763 0.09917 -0.07560 -0.06705 1.17426 0.81407 0.73376 0.58279 0.81425 0.90690 0.92292 0.07101 0.14265 0.10727 1.17421 0.81411 0.72954 0.58640 0.83723 0.90063 0.92816 0.06803 0.14422 0.20718 1.17422 0.81429 0.72370 0.71884 0.92022 0.94265 0.85695 0.21591 0.24039 0.14094 1.17424 0.81429 0.72619 0.70950 0.92508 0.87671 0.91150 0.22996 0.16353 0.20489 1.17440 0.81402 0.75239 0.49383 0.85870 0.87969 0.86697 0.11492 0.12944 0.17910 1.17465 0.81390 0.80584 0.24810 0.81160 0.80684 0.81895 0.05043 0.11926 0.08328 1.17447 0.81405 0.75511 0.38815 0.85064 0.84604 0.84384 0.05394 -0.02142 -0.06468 1.17423 0.81430 0.72520 0.72813 0.90860 0.92425 0.88735 0.21191 0.24445 0.17275 1.17421 0.81430 0.72371 0.72989 0.92308 0.89350 0.91061 0.23152 0.18821 0.20497 1.17438 0.81409 0.74231 0.70283 0.79783 0.86602 0.93569 0.06353 0.17020 0.16448 1.17436 0.81401 0.75468 0.39557 0.87385 0.88309 0.83930 -0.08392 -0.15420 0.00854 1.17441 0.81404 0.75461 0.55525 0.87549 0.88705 0.84263 0.08788 0.12473 0.21900 1.17441 0.81406 0.75497 0.54873 0.88295 0.89678 0.82500 0.13588 0.19450 0.15330 1.17435 0.81415 0.75132 0.53606 0.89667 0.89828 0.83637 0.12608 0.17489 0.15336 1.17435 0.81415 0.75069 0.53867 0.88750 0.88254 0.86148 0.11135 0.12850 0.21416 1.17456 0.81399 0.78318 0.32597 0.71213 0.92963 0.83685 0.05392 -0.02940 0.07790 0.51411 0.22729 0.51148 0.22188 0.50667 0.23038 0.50905 0.27792 0.50934 0.28367 0.50822 0.27042 0.51328 0.27323 0.50958 0.26849 0.51666 0.28654 0.50739 0.27506 0.50741 0.27449 0.51178 0.26020 0.50702 0.27145 0.50714 0.27271 0.51369 0.25010 0.50875 0.25187 0.51365 0.25969 0.51431 0.24234 0.51488 0.24514 0.50949 0.23429 0.50949 0.23331 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.205472 -0.276481 -0.274926 0.311992 -0.269901 -0.389708 -0.748119 -0.735897 -0.263459 0.267153 0.359854 -0.791184 -0.793992 -0.431368 0.494723 -0.335084 -0.380582 -0.361536 -0.363400 0.321259 0.258599 0.266644 0.262947 0.213029 0.206990 0.221360 0.213487 0.221927 0.196798 0.217547 0.218102 0.228019 0.221536 0.220152 0.236204 0.239377 0.226655 0.243353 0.239972 0.256224 0.257202 0.00000 8.35443217e-01 1.60983289e-01 -1.66418475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1235 0.4092 -0.4230 2.2035 -123.3114 -109.4549 -122.9825 1.6223 -9.0941 6.1407 -4.7285 9.1281 -4.3996 1.6223 -9.0941 6.1407 102.9991 -29.1609 -12.7535 -38.8085 -15.4794 28.4887 -15.9690 -3.8251 -9.5399 -13.5271 -11324.3496 -1375.6127 -1272.0213 -657.5992 -593.2482 -467.0844 -170.3126 -287.1465 -187.6357 -1890.7686 -2017.7990 -421.6384 18.3964 -57.2757 -123.5996 0 -909.50389 7.817E-9 6.786E-6 -3.5155069,6.7864855,-3.2709786,1.2061741,-6.7612683,4.5654328 C01 [X(C17H21F1O2)] 0.8354432 0.1609833 -0.1664185 @ -0.000002169 -0.000001232 -0.000002727 -0.000017105 -0.000000515 -0.000014957 -0.000004181 0.000009197 -0.000017767 -0.000009797 -0.000018540 0.000017091 0.000021909 -0.000008792 0.000000777 -0.000005242 0.000022197 -0.000013082 0.000000930 0.000005435 -0.000011087 0.000001918 0.000002742 -0.000008735 -0.000000332 0.000000864 0.000005560 0.000019659 -0.000004905 0.000039010 -0.000003012 -0.000006644 -0.000002295 0.000001781 -0.000001238 0.000001780 -0.000002728 -0.000003754 0.000000164 0.000002918 0.000000778 0.000001623 -0.000002989 -0.000001239 -0.000003910 0.000001986 0.000002778 -0.000001639 0.000000801 -0.000001419 0.000002767 -0.000001898 -0.000000331 -0.000001940 -0.000000624 0.000000092 -0.000000406 0.000005316 0.000001401 -0.000003836 -0.000003574 0.000003642 0.000000661 -0.000002030 -0.000003767 -0.000000807 0.000000275 0.000001492 0.000001587 -0.000002850 0.000003982 -0.000000805 -0.000003089 0.000000356 -0.000001053 -0.000000112 0.000000134 -0.000001703 0.000000813 0.000000425 -0.000000119 0.000000145 0.000001278 -0.000003429 -0.000000794 -0.000001051 0.000002354 0.000000893 -0.000004919 0.000000807 -0.000002194 -0.000003063 0.000003212 0.000001919 -0.000003162 0.000002404 0.000004462 0.000000654 0.000005713 0.000001259 0.000002790 0.000007166 -0.000000497 0.000001118 0.000001632 -0.000001690 0.000001859 0.000000720 -0.000000363 0.000000570 -0.000000207 -0.000000635 0.000001355 -0.000002250 -0.000000176 -0.000000246 0.000001048 0.000000472 0.000001039 -0.000003132 0.000000627 -0.000001361 -0.000000192 255.17910319999987 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41FOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000158157 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.17910319999987 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41FOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1993.inp" -scrdir="/scratch/" chk=000158157-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 000158157 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000054 0.092770 0.026949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.4122254327 242 564 242 74 74 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.17910319999987 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41FOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.343833 0.000000 8.351862 2.338506 0.000000 9.647299 3.744972 3.205789 0.000000 9.973006 3.768852 3.061088 1.536624 0.000000 8.449844 2.369420 2.456749 1.562724 1.571540 0.000000 10.101111 4.310892 3.132293 1.527578 2.622901 2.671890 0.000000 10.012668 4.689268 4.647258 1.528764 2.651234 2.614774 2.557220 0.000000 10.686141 4.744829 4.401378 2.668535 1.485033 2.648926 3.927408 3.128827 0.000000 7.712800 1.408002 1.259281 2.669741 2.616714 1.479677 3.118855 3.915582 3.833531 0.000000 11.651655 5.711888 5.164869 3.910709 2.550229 3.836502 4.981327 4.427627 1.367305 4.793452 0.000000 12.494509 6.890190 6.614897 5.141064 3.926898 5.072869 6.317405 5.318538 2.509552 6.128357 1.519902 0.000000 12.180980 6.085992 5.065941 4.578993 3.122130 4.467367 5.304628 5.435400 2.557921 5.049524 1.518214 2.556275 0.000000 5.721154 1.502968 2.743047 5.036996 5.020783 3.757201 5.303952 6.088625 6.061175 2.460848 6.894441 8.114516 7.031897 0.000000 4.213160 2.431858 4.192511 6.071537 6.198127 4.780816 6.424251 6.882752 7.125946 3.712757 8.025309 9.123806 8.315142 1.508004 0.000000 3.700131 3.130745 4.847111 6.307125 6.755694 5.236484 6.535821 6.922258 7.754795 4.320530 8.802877 9.905340 9.213955 2.539635 1.419204 0.000000 3.701127 3.422531 5.238794 7.148830 7.071837 5.730186 7.650923 7.927587 7.813524 4.740798 8.582997 9.551919 8.855959 2.542247 1.416870 2.443310 0.000000 2.420223 4.402750 6.248822 7.525174 8.008715 6.460229 7.815131 7.976652 8.912808 5.661004 9.973529 10.982172 10.465901 3.841143 2.462749 1.410451 2.832034 0.000000 2.420182 4.620974 6.563369 8.254940 8.284343 6.875111 8.782074 8.876699 8.969375 5.994996 9.782736 10.666193 10.153061 3.845484 2.463968 2.834083 1.412872 2.469375 0.000000 1.409988 4.979990 6.952769 8.384886 8.664476 7.155245 8.817597 8.865739 9.434348 6.343376 10.388125 11.302772 10.857837 4.311173 2.803174 2.415505 2.414439 1.406588 1.404445 0.000000 10.338043 4.000026 2.659922 2.208244 1.096312 2.220437 2.701498 3.547142 2.198824 2.688265 2.786432 4.295272 2.777662 5.009755 6.347588 7.004720 7.226901 8.332588 8.526124 8.979708 0.000000 7.984438 2.437973 3.346603 2.261664 2.285466 1.093398 3.561433 2.723738 2.835415 2.167730 4.056306 5.047468 4.942451 3.937102 4.674844 5.087730 5.485995 6.162353 6.503457 6.765394 3.131196 0.000000 10.000730 4.079932 2.383928 2.191853 2.768623 2.824916 1.102382 3.518021 4.201477 2.787402 5.090242 6.539891 5.121278 4.840808 6.105692 6.357365 7.316459 7.710725 8.530018 8.664431 2.438503 3.865814 0.000000 11.189448 5.384878 4.067114 2.167168 3.089451 3.558307 1.106423 2.825855 4.168045 4.146686 5.083842 6.345029 5.361433 6.384169 7.528502 7.630983 8.745763 8.898106 9.884119 9.915829 3.097733 4.404350 1.793402 0.000000 9.672476 4.390683 3.538158 2.180895 3.525949 3.152096 1.106865 2.803109 4.810545 3.441854 5.962231 7.251050 6.369594 5.298629 6.245202 6.120507 7.558554 7.329765 8.582563 8.447181 3.713351 3.881217 1.787954 1.788035 0.000000 11.111939 5.705322 5.370037 2.175296 3.103548 3.511359 2.853651 1.106418 3.369407 4.799755 4.493032 5.276719 5.473106 7.077831 7.942645 7.986795 8.998160 9.055265 9.972404 9.965463 3.876490 3.725091 3.864674 2.675068 3.206359 0.000000 9.815778 4.727949 5.084141 2.205719 2.843283 2.736550 3.525385 1.103679 2.874832 4.162989 4.167903 4.831174 5.391591 6.208860 6.886470 6.993608 7.785043 7.956508 8.672561 8.718763 3.897076 2.435602 4.374427 3.856084 3.803985 1.786187 0.000000 9.604480 4.783241 4.944228 2.173948 3.546878 3.113048 2.777863 1.105786 4.180517 4.193194 5.505183 6.394683 6.478642 6.106631 6.740218 6.554777 7.863822 7.525073 8.705018 8.522149 4.369160 3.141056 3.789046 3.138050 2.566639 1.789343 1.782984 0.000000 10.562549 4.993395 5.070992 2.892810 2.202125 2.918306 4.322472 2.812751 1.100143 4.288117 2.111140 2.665950 3.527300 6.417973 7.305053 7.817482 7.966347 8.868891 9.006970 9.387398 3.144366 2.734098 4.808118 4.568070 5.045457 3.082644 2.214856 3.825328 0.000000 13.555163 7.823368 7.325807 5.725122 4.579136 5.884659 6.758371 5.852268 3.244698 6.950417 2.178940 1.108636 2.831972 9.037925 10.108896 10.870203 10.585511 11.981419 11.726015 12.348106 4.832716 5.961222 6.994636 6.610678 7.733114 5.609989 5.469451 6.946741 3.445300 0.000000 12.512966 7.130008 6.973389 5.914424 4.586427 5.595952 7.110611 6.199220 3.247858 6.496241 2.178555 1.108526 2.827119 8.252488 9.220651 10.116770 9.492806 11.154678 10.590988 11.342438 4.864320 5.506913 7.225530 7.233336 8.044087 6.269986 5.651889 7.250021 3.446113 1.776359 0.000000 12.257480 6.922683 6.939914 5.109756 4.119723 5.071967 6.418489 4.989576 2.635812 6.279279 2.188411 1.103946 3.516017 8.247198 9.126643 9.804575 9.555350 10.799346 10.576548 11.129503 4.730720 4.848234 6.798595 6.472741 7.248380 4.962474 4.328490 6.012945 2.316311 1.790030 1.790564 0.000000 12.190221 6.330209 5.475014 5.415521 3.894192 5.033983 6.198034 6.300500 3.281488 5.455408 2.169130 2.813943 1.108246 7.155542 8.395542 9.419433 8.769711 10.630879 10.057701 10.885260 3.546803 5.405569 5.928754 6.359066 7.233405 6.438659 6.149294 7.324620 4.163602 3.179071 2.631533 3.826457 0.000000 13.255595 7.097747 5.908659 5.205674 3.882252 5.350306 5.785210 5.960648 3.279857 5.983339 2.171812 2.822739 1.108270 8.042626 9.357698 10.220286 9.938071 11.492138 11.243454 11.926658 3.495466 5.867460 5.637081 5.635564 6.881237 5.799752 5.985377 7.025417 4.167627 2.646544 3.182823 3.836080 1.775521 0.000000 11.722727 5.507243 4.175692 4.126298 2.729997 4.009868 4.621292 5.229120 2.739787 4.363355 2.202674 3.525446 1.101445 6.342378 7.711778 8.595878 8.345953 9.904224 9.689720 10.362069 2.044324 4.685377 4.265159 4.742288 5.687766 5.341308 5.367824 6.193375 3.828155 3.851052 3.842505 4.373483 1.784076 1.786908 0.000000 6.233042 2.119796 2.460990 5.029331 5.179527 4.002206 4.969317 6.172018 6.400598 2.591225 7.256715 8.584350 7.282399 1.104751 2.189685 2.795095 3.371743 4.160523 4.573670 4.848233 5.030803 4.411122 4.390416 6.026308 4.875212 7.096231 6.481058 6.117758 6.837805 9.431858 8.810087 8.770086 7.505371 8.218885 6.470008 0.000000 6.222793 2.120715 2.901411 5.490428 5.167675 4.130442 5.812893 6.650335 6.096744 2.826095 6.733606 7.929925 6.701508 1.104506 2.178384 3.458377 2.664863 4.633368 4.071483 4.837052 5.016869 4.351786 5.231756 6.841240 5.983770 7.591975 6.717080 6.822858 6.566324 8.851437 7.941539 8.174057 6.674028 7.727554 6.022956 1.789830 0.000000 4.586062 3.102192 4.495911 5.751979 6.404528 4.901264 5.804624 6.343839 7.519311 4.034069 8.642976 9.813487 9.062055 2.743085 2.178917 1.095638 3.436260 2.170292 3.929716 3.411268 6.648464 4.879723 5.674096 6.873855 5.267763 7.366278 6.557509 5.877809 7.591327 10.720074 10.138612 9.709995 9.390120 10.010739 8.391652 2.655018 3.804327 0.000000 4.586109 3.610983 5.221498 7.296932 6.987025 5.802564 7.864211 8.173445 7.628552 4.802745 8.242550 9.171355 8.406061 2.750323 2.178181 3.437605 1.095917 3.927938 2.170549 3.409110 7.060957 5.596021 7.452601 8.929604 7.921139 9.210028 7.988250 8.253480 7.863217 10.202924 9.004094 9.259352 8.197967 9.494594 7.933090 3.659193 2.419587 4.343199 0.000000 2.642045 5.179065 6.937194 7.964112 8.616744 7.053724 8.171783 8.282319 9.549065 6.348216 10.681788 11.687811 11.235815 4.732595 3.463612 2.194741 3.925448 1.093700 3.449799 2.171093 8.986332 6.749330 8.152262 9.219385 7.557596 9.333999 8.305017 7.698686 9.441847 12.666166 11.928634 11.447124 11.472384 12.234565 10.666653 4.908032 5.607899 2.527857 5.021321 0.000000 2.645011 5.500735 7.427564 9.143808 9.060331 7.709446 9.742673 9.756749 9.639057 6.863361 10.364611 11.159403 10.717102 4.736937 3.463887 3.927418 2.196576 3.450946 1.093587 2.170445 9.297129 7.287540 9.475490 10.838457 9.596302 10.850011 9.478607 9.636630 9.666202 12.236492 10.986654 11.073204 10.522934 11.819021 10.312133 5.514302 4.779041 5.023038 2.526663 4.336731 0.000000 C17H21FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.17910319999987 AuxInfo=1/0/N:12,13,7,8,16,17,18,19,9,14,11,15,20,5,6,10,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1/rA:41FOO1CCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s2s3s6;s9;s11;s11;s2;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6158321 0.1122131 0.1067073 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= 13203 NPrTT= 66913 LenC2= 10866 LenP2D= 33919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.74D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -909.098973391591 -909.118815034765 -0.019841643174 -909.346319908755 -0.227504873989 -908.400877333103 0.945442575652 -909.415723394235 -1.014846061132 -909.500956034574 -0.085232640339 -909.503469678089 -0.002513643514 -909.503724519182 -0.000254841093 -909.503773107099 -0.000048587917 -909.503776287415 -0.000003180317 -909.503848222634 -0.000071935218 -909.503848371041 -0.000000148407 -909.503848542264 -0.000000171223 -909.503848713393 -0.000000171129 -909.503848746942 -0.000000033549 -909.503848748842 -0.000000001900 -909.503848748956 -0.000000000115 -909.503848748949 0.000000000008 -909.503848749 18 9.049278962572e+02 -4.999023311541e+03 1.746179341102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 2818572288 MDV= 2386091267 LenX= 2386091267 LenY= 2386032262 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469333. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.87D+02 8.05D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.85D+01 2.91D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.64D-01 8.05D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.54D-04 1.20D-03. 71 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.18D-08 1.59D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.27D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.19D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.183 11.731 191.581 15.688 8.506 148.529 398.246 20.210 345.255 59.258 20.482 269.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2366.600S Sat Sep 2 04:54:10 2017 -24.27598 -18.80067 -18.75378 -10.02297 -9.99639 -9.95925 -9.93183 -9.92886 -9.92584 -9.92504 -9.92469 -9.92466 -9.91861 -9.91607 -9.91006 -9.89493 -9.89219 -9.88850 -9.88842 -9.88226 -1.10403 -0.99813 -0.92185 -0.80430 -0.79869 -0.73027 -0.71859 -0.69783 -0.67007 -0.64938 -0.62782 -0.62297 -0.61860 -0.57796 -0.57447 -0.53957 -0.50803 -0.48743 -0.48372 -0.47843 -0.45234 -0.44363 -0.43532 -0.42054 -0.41062 -0.40647 -0.40364 -0.39547 -0.39356 -0.39173 -0.38254 -0.38154 -0.37338 -0.35291 -0.35194 -0.34888 -0.33984 -0.33820 -0.33677 -0.33250 -0.32613 -0.32388 -0.32024 -0.30979 -0.30769 -0.30135 -0.28749 -0.27965 -0.25400 -0.24558 -0.24415 -0.23415 -0.21847 -0.19297 -0.05716 -0.05354 -0.04791 -0.00595 0.04331 0.05527 0.08121 0.08510 0.09071 0.09336 0.09948 0.10333 0.10646 0.10911 0.11658 0.12664 0.12844 0.13272 0.13705 0.14147 0.14634 0.14832 0.15070 0.15419 0.15722 0.16165 0.16876 0.17628 0.18535 0.18979 0.19152 0.19716 0.20459 0.20766 0.20912 0.21269 0.22441 0.23034 0.23436 0.23903 0.24252 0.24877 0.25788 0.25972 0.27787 0.28448 0.28490 0.28758 0.29233 0.29734 0.30865 0.31838 0.32124 0.32293 0.33141 0.33529 0.33564 0.34144 0.34828 0.35632 0.35942 0.36291 0.36847 0.37308 0.38213 0.39041 0.39323 0.39603 0.39937 0.40621 0.41694 0.42170 0.42357 0.42815 0.44003 0.44646 0.45952 0.46524 0.46866 0.49393 0.49484 0.50365 0.51353 0.51842 0.52630 0.53561 0.54781 0.56191 0.58674 0.60149 0.61008 0.62132 0.63111 0.64429 0.66122 0.67980 0.68519 0.71014 0.73877 0.74841 0.76428 0.78219 0.83715 0.85895 0.86465 0.86792 0.87140 0.87845 0.88982 0.90070 0.90570 0.92760 0.93880 0.95055 0.96321 0.98079 0.98310 0.99818 1.01724 1.02563 1.04032 1.04517 1.05627 1.08276 1.08716 1.09392 1.10094 1.11487 1.11809 1.13951 1.14883 1.16360 1.17213 1.17616 1.19102 1.20331 1.22224 1.29000 1.30502 1.31536 1.32378 1.37515 1.40454 1.43420 1.44999 1.66902 1.78540 1.92374 22.27603 22.35070 22.44186 22.47936 22.52887 22.55188 22.57519 22.60299 22.63353 22.63631 22.64497 22.65629 22.66477 22.67071 22.67534 22.75891 22.77083 41.50716 41.57622 52.98673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.205478 -0.276413 -0.274862 0.312280 -0.270300 -0.389757 -0.748255 -0.735737 -0.263324 0.266986 0.359729 -0.791186 -0.793981 -0.431425 0.494646 -0.334959 -0.380568 -0.361622 -0.363314 0.321217 0.258689 0.266725 0.262952 0.213041 0.206989 0.221336 0.213457 0.221890 0.196797 0.217559 0.218123 0.228012 0.221549 0.220176 0.236221 0.239406 0.226667 0.243344 0.239956 0.256254 0.257176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O C C C C C C C C C C C C C C C C C -0.205478 -0.276413 -0.274862 0.312280 -0.011611 -0.123031 -0.065273 -0.079054 -0.066527 0.266986 0.359729 -0.127493 -0.116035 0.034649 0.494646 -0.091615 -0.140611 -0.105368 -0.106138 0.321217 0.00000 -8.33776769e-01 -9.44971212e-02 2.18008371e-01 2.63183371e+02 1.17309250e+01 1.91581154e+02 1.56880991e+01 8.50613009e+00 1.48528550e+02 -12.7292 -7.0143 -4.7414 -0.0005 -0.0002 0.0001 2.3098 12.8293 16.9614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0588 11.9682 16.5250 33.3771 40.0852 77.6656 93.6524 121.1698 127.8262 134.1779 158.8938 170.0604 186.3876 191.1383 214.6761 233.8390 256.0793 271.7015 285.1220 299.8841 336.1012 351.1635 371.5864 393.8382 411.4447 414.5059 431.1517 459.5650 473.1965 501.7918 509.3041 538.1032 623.6421 629.1141 682.3710 711.1241 726.7643 767.6718 804.3228 818.0879 819.6184 823.3477 842.8070 859.9826 873.7276 885.2019 939.2328 947.4761 950.4745 958.3059 961.7914 971.0525 979.6363 991.1024 1006.8953 1011.9207 1036.7414 1053.0688 1075.9918 1082.2642 1107.2131 1111.7210 1125.4306 1155.9732 1165.4592 1194.1361 1197.1467 1198.2405 1229.8656 1242.5722 1286.0336 1295.3853 1323.0708 1344.7565 1369.9310 1386.1982 1388.9316 1389.6523 1398.5173 1400.2640 1407.0224 1418.7131 1455.2136 1462.4548 1466.6952 1471.6755 1472.1802 1475.3477 1476.2663 1483.6625 1490.1252 1499.1188 1604.6096 1613.3274 1615.8380 1685.0683 2956.6115 2965.2536 2973.4551 2977.8064 3012.4262 3027.5749 3032.6213 3056.9197 3066.0346 3074.3775 3077.7514 3080.8703 3090.7675 3096.6789 3097.6742 3119.9153 3138.5587 3143.1409 3152.8123 3175.7299 3178.4491 5.1015 3.1325 3.7074 6.1476 4.1915 4.1456 3.9911 2.2895 1.3065 3.0575 2.8394 1.9692 1.5106 1.2745 2.6363 1.6435 3.6521 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