Gaussian 09 GINC-KIMIK2076 CBGUSER 000217011 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.19940959999974 0 1 AuxInfo=1/0/N:26,25,20,19,21,18,16,15,14,12,22,13,11,10,9,24,17,23,1,2,3,8,7,6,4,5/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:43FFFO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s10;s11;s4s8s10;s13;s14;s15s19;s16s18;s8;s1s2s3s13;s5s6s22;s5;s25;s7;s12;s14;s15;s16;s18;s19;s20;s21;s8;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4410.inp" -scrdir="/scratch/" chk=000217011.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217011 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 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 2 2 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 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 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 R43 R44 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 25 25 25 26 26 26 23 23 23 17 24 25 24 9 11 27 17 22 36 10 14 15 17 12 16 13 28 18 23 19 29 20 30 21 31 21 32 20 33 34 35 24 37 38 26 39 40 41 42 43 1.3422 1.3461 1.3439 1.2176 1.3769 1.4687 1.2059 1.4117 1.4236 1.0296 1.4086 1.4666 1.0172 1.4163 1.4144 1.4045 1.4892 1.4094 1.4107 1.3991 1.0918 1.3978 1.5093 1.3906 1.0887 1.392 1.0937 1.3924 1.091 1.4012 1.0903 1.4021 1.0917 1.0876 1.0918 1.519 1.1288 1.118 1.5121 1.1058 1.1053 1.0982 1.1011 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 9 9 11 17 17 22 7 7 10 9 9 15 7 7 12 11 11 13 12 12 18 9 9 19 10 10 20 11 11 21 4 4 8 13 13 21 14 14 20 15 15 19 16 16 18 8 8 8 24 24 37 1 1 1 2 2 3 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 27 27 22 36 36 10 14 14 15 17 17 12 16 16 13 28 28 18 23 23 19 29 29 20 30 30 21 31 31 8 10 10 21 32 32 20 33 33 19 34 34 18 35 35 24 37 38 37 38 38 2 3 13 3 13 13 6 22 22 26 39 40 39 40 40 41 42 43 42 43 43 117.423 124.8821 118.734 116.2119 119.3923 121.1786 116.2299 119.2952 121.4646 119.2249 119.5675 123.4067 116.9646 118.2295 121.6473 120.0432 119.2603 120.016 120.7167 120.9921 117.9892 121.0184 120.0408 120.3611 119.5629 120.8314 118.9792 120.1893 119.5417 120.2455 120.2066 120.3124 124.9561 114.6273 119.2471 121.4453 119.3075 120.8235 119.5586 119.6147 119.4888 120.3258 120.179 120.91 119.661 119.4271 114.5197 109.5723 109.962 107.7398 108.544 106.1497 103.4447 103.6159 116.5036 103.7838 113.7739 114.2153 122.1186 111.4129 126.4512 109.05 108.8032 101.0657 112.7089 113.8985 110.5793 111.3878 111.3691 112.2502 107.0949 107.7863 106.6736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 25 25 24 24 24 11 11 27 27 9 9 27 27 22 22 36 36 17 17 17 36 36 36 7 7 14 14 7 7 10 10 9 9 17 17 9 9 15 15 7 7 16 16 7 7 12 12 11 11 28 28 12 12 23 23 12 12 12 18 18 18 9 9 29 29 10 10 30 30 11 11 31 31 13 13 32 32 14 14 33 33 8 8 37 37 38 38 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 24 24 25 25 25 9 9 9 9 11 11 11 11 17 17 17 17 22 22 22 22 22 22 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 6 22 26 39 40 10 14 10 14 12 16 12 16 4 10 4 10 24 37 38 24 37 38 15 17 15 17 19 29 19 29 20 30 20 30 4 8 4 8 13 28 13 28 21 31 21 31 18 23 18 23 21 32 21 32 1 2 3 1 2 3 20 33 20 33 19 34 19 34 18 35 18 35 16 35 16 35 15 34 15 34 5 6 5 6 5 6 41 42 43 41 42 43 41 42 43 2.8884 -178.5354 85.2364 -38.063 -154.4828 -165.8909 15.5424 19.0675 -159.4992 -142.3391 40.9129 32.815 -143.933 12.6263 -170.9048 171.656 -11.875 96.0192 -25.1528 -141.4618 -64.0224 174.8056 58.4966 -178.768 -1.7021 -0.1688 176.8971 179.6945 1.8632 1.1268 -176.7045 -1.2056 178.6245 -178.4577 1.3724 -117.9124 65.8071 59.2244 -117.0561 -176.6638 4.293 0.1381 -178.905 177.2156 -1.8806 0.5256 -178.5706 -0.6395 179.5462 178.3968 -1.4175 0.4686 -179.6042 -179.7228 0.2044 -179.1011 -58.8649 60.0548 1.0847 121.3209 -119.7594 -0.7349 179.9231 177.1138 -2.2282 1.6089 -179.3123 -178.2191 0.8597 -0.7049 179.8078 178.3916 -1.0956 0.2131 179.7015 -179.7157 -0.2272 -0.6326 -179.7128 178.709 -0.3711 -0.2286 178.2722 121.9462 -59.553 -123.5131 54.9877 168.0482 -72.4635 47.072 -71.0108 48.4774 168.0129 56.0176 175.5058 -64.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 15338 LenP2D= 47692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.80D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00271 0.00442 0.00623 0.00693 0.00809 0.01056 0.01268 0.01516 0.01551 0.01611 0.01791 0.01867 0.01946 0.02004 0.02028 0.02041 0.02073 0.02088 0.02095 0.02108 0.02118 0.02128 0.02133 0.02140 0.02162 0.02188 0.02401 0.03425 0.04013 0.04744 0.05178 0.05296 0.05536 0.05621 0.05835 0.06702 0.06909 0.10177 0.10391 0.10640 0.11650 0.13696 0.13952 0.15596 0.15806 0.15941 0.15964 0.15991 0.15995 0.16000 0.16005 0.16013 0.16025 0.16072 0.16094 0.16203 0.21763 0.21950 0.22021 0.22189 0.22542 0.22868 0.23339 0.23518 0.23868 0.24103 0.24306 0.24762 0.24971 0.24982 0.25108 0.25198 0.25307 0.25697 0.29086 0.29923 0.30863 0.31164 0.31206 0.31830 0.33042 0.33072 0.33562 0.33640 0.33903 0.34062 0.34383 0.34605 0.34613 0.34621 0.34667 0.34764 0.34993 0.35108 0.35344 0.36042 0.37135 0.38169 0.40876 0.41374 0.41674 0.42073 0.42832 0.42975 0.43511 0.44193 0.44752 0.44781 0.45454 0.45784 0.45972 0.46041 0.46651 0.47194 0.50039 0.50807 0.51701 0.56009 0.56725 0.91830 0.99996 1.74176 RFO step: Lambda=-3.76763368D-08. 1 2 3 0.00185039 0.00000142 0.00000000 0.00000070 0.00000002 0.00000002 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 R43 R44 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 D94 D95 D96 2.66127 2.70624 2.68935 2.40210 2.64597 2.84941 2.36067 2.68659 2.66839 1.93964 2.63335 2.75071 1.93061 2.71096 2.68955 2.68009 2.84825 2.68191 2.69483 2.66727 2.07016 2.66881 2.83623 2.65986 2.06611 2.65884 2.06878 2.66074 2.06664 2.67100 2.06510 2.67454 2.07055 2.06781 2.06904 2.89124 2.09108 2.09202 2.88934 2.08451 2.07968 2.08880 2.08432 2.08703 2.02315 2.22515 2.04050 2.01030 2.11771 2.08570 2.07913 2.10028 2.10942 2.07110 2.08286 2.17795 2.02137 2.06585 2.14567 2.07005 2.09974 2.08441 2.09893 2.11577 2.05880 2.10856 2.10964 2.08728 2.08506 2.12133 2.04808 2.11377 2.09904 2.09272 2.09100 2.11722 2.12876 2.03684 2.06552 2.10399 2.11364 2.10464 2.08032 2.09777 2.07585 2.10206 2.10519 2.11602 2.08113 2.08586 2.01155 1.86791 1.95898 1.89472 1.86404 1.86044 1.85362 1.85810 1.98267 1.82844 1.95798 1.97156 2.16103 1.97006 2.15185 1.92309 1.88438 1.81623 1.94689 1.96402 1.92337 1.90868 1.93866 1.94553 1.88929 1.88267 1.89733 0.01429 3.13280 1.63982 -0.49028 -2.53396 -2.84383 0.37287 0.43386 -2.63262 -2.61373 0.58992 0.39377 -2.68576 0.12958 -3.04034 -3.05103 0.06224 2.09775 -0.01112 -2.04635 -1.00498 -3.11384 1.13411 -3.04467 0.04666 0.02345 3.11477 3.08035 -0.00823 0.01263 -3.07595 -0.04635 3.09262 3.14109 -0.00312 -2.54250 0.62762 0.55042 -2.56264 -3.07012 0.08721 0.01215 -3.11370 3.08518 -0.02516 0.00579 -3.10455 -0.02253 3.13031 3.10319 -0.02716 0.01428 -3.13561 -3.13887 -0.00557 -3.09181 -0.98930 1.07263 0.06097 2.16348 -2.05777 -0.02725 -3.13636 3.06140 -0.04771 0.03205 -3.12350 -3.10683 0.02080 -0.01400 -3.13579 3.09637 -0.02542 0.00399 3.12572 -3.12927 -0.00753 0.00501 -3.12260 3.11379 -0.01381 -0.04653 3.07212 2.04767 -1.11687 -2.23557 0.88308 3.05815 -1.14087 0.97792 -1.13235 0.95182 3.07061 1.03979 3.12395 -1.04043 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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-0.00125 -0.00137 -0.00145 -0.00143 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00006 0.00000 -0.00003 -0.00003 -0.00005 0.00003 0.00006 -0.00007 -0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00027 -0.00036 -0.00040 -0.00049 -0.00034 -0.00043 0.00015 0.00016 0.00020 0.00022 0.00023 0.00027 0.00021 0.00022 0.00026 -0.00007 -0.00003 -0.00014 -0.00004 -0.00004 -0.00003 0.00005 -0.00008 -0.00005 0.00002 0.00005 -0.00009 0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00018 -0.00009 -0.00007 0.00008 -0.00013 0.00008 -0.00007 0.00013 -0.00006 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00000 0.00004 0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00006 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00013 -0.00016 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00005 -0.00004 0.00015 0.00001 -0.00006 -0.00001 -0.00009 0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00009 -0.00002 -0.00007 0.00004 0.00005 0.00000 0.00000 -0.00002 -0.00007 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00004 0.00018 0.00007 0.00006 0.00001 0.00006 -0.00111 -0.00115 -0.00120 -0.00124 0.00039 0.00026 0.00047 0.00035 -0.00046 -0.00034 0.00029 0.00041 0.00043 0.00048 0.00044 -0.00031 -0.00026 -0.00030 0.00009 0.00015 0.00014 0.00020 -0.00012 0.00003 -0.00016 -0.00001 -0.00006 -0.00004 -0.00011 -0.00009 0.00077 0.00065 0.00083 0.00071 -0.00014 -0.00006 -0.00003 0.00006 0.00014 0.00026 0.00002 0.00014 0.00004 -0.00021 -0.00005 -0.00030 -0.00004 0.00006 0.00022 0.00032 -0.00172 -0.00182 -0.00180 -0.00197 -0.00207 -0.00205 0.00009 0.00005 -0.00005 -0.00009 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00014 -0.00012 0.00003 0.00001 -0.00007 -0.00009 0.00000 -0.00001 0.00004 0.00003 -0.00036 -0.00046 -0.00044 -0.00054 -0.00048 -0.00058 0.00053 0.00049 0.00050 0.00062 0.00058 0.00059 0.00051 0.00048 0.00049 2.66120 2.70621 2.68920 2.40206 2.64593 2.84938 2.36073 2.68651 2.66834 1.93966 2.63340 2.75063 1.93062 2.71100 2.68955 2.68010 2.84825 2.68191 2.69484 2.66726 2.07017 2.66878 2.83628 2.65985 2.06610 2.65883 2.06879 2.66074 2.06663 2.67100 2.06510 2.67455 2.07055 2.06780 2.06904 2.89118 2.09109 2.09203 2.88935 2.08452 2.07966 2.08880 2.08433 2.08702 2.02315 2.22533 2.04040 2.01022 2.11779 2.08556 2.07921 2.10021 2.10955 2.07104 2.08288 2.17796 2.02135 2.06581 2.14569 2.07007 2.09970 2.08441 2.09897 2.11581 2.05878 2.10854 2.10967 2.08730 2.08501 2.12135 2.04805 2.11378 2.09904 2.09274 2.09098 2.11725 2.12890 2.03668 2.06551 2.10402 2.11363 2.10466 2.08027 2.09779 2.07581 2.10209 2.10521 2.11602 2.08116 2.08584 2.01151 1.86787 1.95913 1.89473 1.86399 1.86043 1.85353 1.85815 1.98266 1.82843 1.95800 1.97159 2.16112 1.97003 2.15179 1.92313 1.88443 1.81623 1.94688 1.96401 1.92330 1.90868 1.93862 1.94553 1.88929 1.88269 1.89736 0.01447 3.13288 1.63988 -0.49027 -2.53390 -2.84495 0.37171 0.43266 -2.63387 -2.61334 0.59019 0.39424 -2.68542 0.12912 -3.04068 -3.05074 0.06265 2.09817 -0.01064 -2.04591 -1.00529 -3.11411 1.13381 -3.04458 0.04681 0.02359 3.11497 3.08023 -0.00821 0.01247 -3.07597 -0.04642 3.09258 3.14098 -0.00321 -2.54172 0.62828 0.55125 -2.56193 -3.07026 0.08716 0.01212 -3.11364 3.08531 -0.02491 0.00581 -3.10442 -0.02249 3.13009 3.10314 -0.02746 0.01424 -3.13554 -3.13865 -0.00525 -3.09353 -0.99112 1.07082 0.05900 2.16141 -2.05983 -0.02716 -3.13631 3.06135 -0.04780 0.03204 -3.12350 -3.10686 0.02078 -0.01402 -3.13579 3.09624 -0.02554 0.00401 3.12574 -3.12934 -0.00761 0.00500 -3.12261 3.11383 -0.01379 -0.04690 3.07165 2.04723 -1.11741 -2.23605 0.88250 3.05867 -1.14038 0.97843 -1.13173 0.95240 3.07121 1.04030 3.12443 -1.03995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.007709 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008432e-07 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 R43 R44 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 25 25 25 26 26 26 23 23 23 17 24 25 24 9 11 27 17 22 36 10 14 15 17 12 16 13 28 18 23 19 29 20 30 21 31 21 32 20 33 34 35 24 37 38 26 39 40 41 42 43 1.4083 1.4321 1.4231 1.2711 1.4002 1.5078 1.2492 1.4217 1.4121 1.0264 1.3935 1.4556 1.0216 1.4346 1.4232 1.4182 1.5072 1.4192 1.426 1.4115 1.0955 1.4123 1.5009 1.4075 1.0933 1.407 1.0948 1.408 1.0936 1.4134 1.0928 1.4153 1.0957 1.0942 1.0949 1.53 1.1066 1.107 1.529 1.1031 1.1005 1.1053 1.103 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 9 9 11 17 17 22 7 7 10 9 9 15 7 7 12 11 11 13 12 12 18 9 9 19 10 10 20 11 11 21 4 4 8 13 13 21 14 14 20 15 15 19 16 16 18 8 8 8 24 24 37 1 1 1 2 2 3 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 27 27 22 36 36 10 14 14 15 17 17 12 16 16 13 28 28 18 23 23 19 29 29 20 30 30 21 31 31 8 10 10 21 32 32 20 33 33 19 34 34 18 35 35 24 37 38 37 38 38 2 3 13 3 13 13 6 22 22 26 39 40 39 40 40 41 42 43 42 43 43 115.9179 127.4918 116.9119 115.1814 121.3356 119.5017 119.1256 120.3371 120.8611 118.6653 119.3389 124.7876 115.8159 118.3642 122.9376 118.6054 120.306 119.4277 120.2601 121.2247 117.9607 120.8115 120.8735 119.5921 119.4653 121.543 117.3466 121.1103 120.266 119.9042 119.8057 121.3077 121.9692 116.7024 118.3456 120.5497 121.1029 120.5868 119.1933 120.1936 118.9376 120.4392 120.6183 121.2392 119.2399 119.5112 115.2536 107.0233 112.2414 108.5596 106.8018 106.5955 106.2043 106.4616 113.5986 104.7622 112.184 112.962 123.8179 112.8759 123.2922 110.185 107.9668 104.0622 111.5485 112.5303 110.2008 109.359 111.077 111.4707 108.2485 107.8689 108.709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 25 25 24 24 24 11 11 27 27 9 9 27 27 22 22 36 36 17 17 17 36 36 36 7 7 14 14 7 7 10 10 9 9 17 17 9 9 15 15 7 7 16 16 7 7 12 12 11 11 28 28 12 12 23 23 12 12 12 18 18 18 9 9 29 29 10 10 30 30 11 11 31 31 13 13 32 32 14 14 33 33 8 8 37 37 38 38 5 5 5 39 39 39 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 24 24 25 25 25 9 9 9 9 11 11 11 11 17 17 17 17 22 22 22 22 22 22 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 24 24 24 24 24 24 26 26 26 26 26 26 26 26 6 22 26 39 40 10 14 10 14 12 16 12 16 4 10 4 10 24 37 38 24 37 38 15 17 15 17 19 29 19 29 20 30 20 30 4 8 4 8 13 28 13 28 21 31 21 31 18 23 18 23 21 32 21 32 1 2 3 1 2 3 20 33 20 33 19 34 19 34 18 35 18 35 16 35 16 35 15 34 15 34 5 6 5 6 5 6 41 42 43 41 42 43 41 42 0.819 179.4965 93.955 -28.091 -145.1851 -162.9397 21.3636 24.8584 -150.8383 -149.7556 33.8001 22.5612 -153.883 7.4242 -174.1986 -174.8109 3.5662 120.1919 -0.637 -117.2472 -57.5811 -178.41 64.9798 -174.4468 2.6733 1.3434 178.4634 176.4908 -0.4718 0.7235 -176.2391 -2.6559 177.1942 179.9713 -0.1785 -145.6743 35.9601 31.5369 -146.8286 -175.9047 4.997 0.6963 -178.402 176.7677 -1.4418 0.3316 -177.8778 -1.2908 179.3533 177.7999 -1.556 0.8182 -179.657 -179.8442 -0.3193 -177.1479 -56.6829 61.4569 3.4934 123.9584 -117.9018 -1.5611 -179.7001 175.4053 -2.7336 1.8364 -178.9634 -178.0082 1.192 -0.8022 -179.6676 177.4091 -1.4564 0.2284 179.0908 -179.2938 -0.4313 0.2869 -178.9118 178.4072 -0.7915 -2.6662 176.0193 117.3226 -63.9919 -128.0888 50.5967 175.2189 -65.3672 56.031 -64.8789 54.5351 175.9332 59.5754 178.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 349.19940959999974 AuxInfo=1/0/N:26,25,20,19,21,18,16,15,14,12,22,13,11,10,9,24,17,23,1,2,3,8,7,6,4,5/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:43FFFO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s10;s11;s4s8s10;s13;s14;s15s19;s16s18;s8;s1s2s3s13;s5s6s22;s5;s25;s7;s12;s14;s15;s16;s18;s19;s20;s21;s8;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110343 0.000000 2.111069 2.116595 0.000000 9.475558 8.075647 8.275367 0.000000 6.777278 5.114393 6.147765 3.812262 0.000000 8.519637 6.630707 7.933752 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6.673984 9.268757 9.546661 7.422895 5.632971 4.777826 4.258285 2.163331 1.105345 4.918507 3.810000 8.066633 9.076951 7.897049 7.281000 10.118155 10.568225 8.482692 6.043787 5.967783 6.382983 2.554241 2.532982 0.000000 7.271408 5.083760 5.987627 5.762573 2.798289 3.092319 5.487595 5.022119 6.484135 6.507629 5.939495 5.288137 6.190305 7.716153 7.735205 7.292698 5.599666 7.498764 8.775253 8.793680 7.962023 4.420319 6.028662 3.153726 2.183407 1.102976 4.498525 4.311075 7.967792 7.972058 7.950326 8.274910 9.724004 9.753072 9.022789 5.329599 4.510533 5.229941 2.513776 3.113597 1.789381 0.000000 5.966999 3.993264 4.417978 5.684875 2.730096 4.189018 4.353470 4.849176 5.438966 5.785966 4.624256 3.832118 4.755823 6.494638 7.038174 6.012150 5.271226 6.113959 7.637969 7.886032 6.626503 4.774976 4.633692 3.729301 2.189434 1.104407 3.488005 2.763313 6.582525 7.488392 6.762843 6.910304 8.490507 8.886062 7.716450 4.950659 5.026511 5.717933 3.111350 2.564805 1.786240 1.793804 0.000000 0.2373041 0.1412639 0.0970778 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 15219 LenP2D= 46983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 284 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1328.76104983812 -1328.63021004901 0.130839789108 -1329.06330706103 -0.433097012011 -1328.89927289435 0.164034166672 -1329.20804663118 -0.308773736829 -1329.25371419208 -0.045667560901 -1329.25452573754 -0.000811545452 -1329.25484696474 -0.000321227205 -1329.25487882292 -0.000031858183 -1329.25488588735 -0.000007064422 -1329.25501465356 -0.000128766217 -1329.25502083727 -0.000006183703 -1329.25501903719 0.000001800076 -1329.25502135131 -0.000002314120 -1329.25502139025 -0.000000038935 -1329.25502139213 -0.000000001889 -1329.25502139225 -0.000000000116 -1329.25502139226 -0.000000000013 -1329.25502139226 0.000000000004 -1329.25502139 19 1.324554724742e+03 -7.877267600282e+03 2.842160770318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54298630e-01 -1.10945012e+00 -1.59158663e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 9 8 8 8 7 7 6 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 0.053005032 -0.025035994 -0.040591296 -0.020851730 0.072756795 -0.007764265 -0.007069799 -0.025735332 0.069703392 -0.030150820 0.024812918 0.060741478 -0.002882437 -0.020748383 -0.001246681 0.001556304 0.068609270 0.002316451 0.008438623 -0.001397669 0.000544132 -0.000299388 0.009347850 0.007050575 0.006011641 0.007809098 -0.004075440 -0.003435084 -0.004424821 0.000677722 -0.017818566 0.008949356 0.009583974 -0.002016270 0.001999832 0.001696066 0.010949808 0.004866043 0.002954918 0.007284926 0.001242653 -0.000282276 -0.007728091 0.005691944 0.003821608 -0.005817305 -0.003676656 -0.002691017 0.026225540 -0.010864692 -0.062733238 0.011197188 -0.003576034 -0.005389674 -0.001257347 -0.011646123 -0.000589398 -0.007461647 -0.009831326 0.000434946 0.002558624 -0.006644226 -0.007410462 -0.019225793 0.000390677 -0.001167645 -0.026404308 -0.021010777 -0.020110079 -0.009990737 -0.047118037 -0.003702839 0.009210178 -0.002472100 -0.008733948 0.002929440 0.007978537 0.009559217 -0.000973882 -0.003375209 -0.003059591 -0.000456690 0.000177662 0.002359511 0.002692255 -0.000335630 0.000050693 -0.000591862 0.001107874 0.000403779 -0.001542491 0.000182396 -0.000609604 0.003281770 0.001334346 0.001066598 0.001072083 -0.002631970 0.000252846 -0.003741320 -0.002946019 0.000277813 0.000200250 -0.000949671 -0.001865419 0.000734289 -0.006277305 -0.001352925 0.008870353 -0.006758288 -0.009803844 0.004303140 -0.000749256 0.006046477 0.001769296 -0.000819664 0.001715753 0.004416540 0.005895295 0.002739386 0.004838124 0.000179200 -0.000675590 -0.001414329 0.001721537 -0.001066905 -0.000415509 -0.006028100 0.000924804 0.072756795 0.017267407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.28974990920 -1329.28978101242 -0.000031103223 -1329.28978010863 0.000000903793 -1329.28978124010 -0.000001131471 -1329.28978129403 -0.000000053925 -1329.28978130931 -0.000000015281 -1329.28978131116 -0.000000001852 -1329.28978131136 -0.000000000198 -1329.28978131130 0.000000000053 -1329.28978131144 -0.000000000138 -1329.28978131 10 1.323090562846e+03 -7.789502733559e+03 2.799217156686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.316456 -24.309535 -24.308089 -18.826330 -18.777123 -18.744573 -14.050074 -14.043219 -10.161153 -10.046940 -10.016466 -9.983336 -9.977732 -9.966957 -9.963600 -9.958969 -9.941017 -9.937965 -9.936343 -9.935966 -9.933838 -9.925441 -9.921748 -9.920438 -9.915808 -9.904581 -1.195344 -1.122423 -1.113457 -1.023147 -0.959303 -0.947288 -0.897219 -0.860910 -0.815231 -0.788373 -0.738358 -0.725098 -0.716381 -0.705327 -0.682116 -0.674155 -0.651618 -0.603487 -0.596825 -0.591701 -0.579679 -0.560925 -0.550596 -0.527232 -0.523974 -0.522448 -0.520145 -0.506585 -0.494227 -0.471657 -0.468241 -0.459764 -0.448880 -0.438649 -0.434312 -0.426267 -0.415246 -0.412352 -0.407871 -0.403128 -0.398712 -0.396831 -0.395983 -0.389921 -0.380658 -0.372027 -0.370938 -0.367083 -0.366322 -0.361796 -0.357986 -0.353940 -0.351126 -0.345439 -0.339762 -0.338833 -0.334636 -0.328746 -0.322840 -0.310705 -0.304482 -0.274253 -0.262603 -0.258375 -0.254539 -0.243883 -0.228617 -0.216713 -0.195147 -0.087663 -0.081199 -0.066929 -0.061399 -0.038897 -0.007488 0.018830 0.023099 0.031621 0.036356 0.056731 0.062073 0.070564 0.085161 0.089662 0.091196 0.095249 0.099224 0.106433 0.115253 0.120768 0.122801 0.126550 0.133211 0.135973 0.138813 0.147737 0.150170 0.154393 0.157394 0.167163 0.174191 0.175649 0.183441 0.187475 0.191581 0.198910 0.204994 0.207162 0.215450 0.220130 0.230081 0.235584 0.238327 0.245270 0.250350 0.257914 0.261048 0.264265 0.268893 0.272407 0.274990 0.286797 0.289769 0.293763 0.298518 0.304575 0.308439 0.310765 0.322256 0.334554 0.336033 0.338150 0.346910 0.350039 0.359170 0.364162 0.368658 0.370614 0.372919 0.374628 0.377881 0.386028 0.389421 0.393193 0.397444 0.406313 0.409342 0.413527 0.417109 0.422450 0.431228 0.434749 0.442217 0.451048 0.458139 0.467415 0.473889 0.486798 0.495924 0.505008 0.520955 0.521175 0.531855 0.541221 0.551885 0.572862 0.579654 0.594155 0.599865 0.610292 0.618648 0.619639 0.636288 0.644037 0.648543 0.661038 0.671855 0.690537 0.695847 0.700173 0.732192 0.740654 0.757053 0.764176 0.778724 0.792821 0.802759 0.805784 0.821914 0.832606 0.847672 0.859769 0.870528 0.879016 0.894447 0.899746 0.908270 0.921895 0.926255 0.939410 0.944512 0.952342 0.959038 0.966915 0.979417 0.995629 1.000751 1.012269 1.023144 1.030976 1.037108 1.048279 1.055051 1.066600 1.091032 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H H H H H H H H H -0.158389 -0.179149 -0.164340 -0.268200 -0.300876 -0.234003 -0.565391 -0.391252 0.308574 0.074116 0.484077 -0.533830 0.339723 -0.373464 -0.331530 -0.395815 0.135005 -0.412955 -0.224163 -0.256790 -0.194341 -0.461512 0.248686 0.281968 -0.281077 -0.653597 0.359041 0.261260 0.267507 0.272321 0.281573 0.269082 0.232202 0.236997 0.238154 0.337766 0.294500 0.264450 0.251638 0.247143 0.231237 0.246516 0.217136 0.00000 3.03076526e-01 -1.44235954e+00 -1.09878588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7703 -3.6661 -2.7928 4.6727 -173.7824 -148.0951 -148.2465 6.7413 2.3617 5.6050 -17.0744 8.6129 8.4615 6.7413 2.3617 5.6050 19.9435 -148.1785 45.2973 32.2166 -63.4116 -29.9604 30.9529 -1.6402 26.9746 29.8104 -8170.6773 -5206.1508 -835.9135 -175.2508 224.9428 71.9544 -85.8365 211.1732 -141.4197 -1978.3663 -1434.5735 -930.7872 -80.6800 19.1246 -149.9918 0 -1329.2897813 3.322E-9 1.33E-5 -12.6944156,6.403517,6.2908986,5.0120174,1.7558981,4.1671989 C01 [X(C18H17F3N2O3)] 0.3030765 -1.4423595 -1.0987859 @ -0.000009121 0.000014897 0.000014928 0.000018931 0.000013108 -0.000000541 0.000000554 0.000020997 -0.000029717 0.000008598 -0.000003636 0.000001846 -0.000003595 0.000006838 -0.000003397 -0.000002187 0.000033333 -0.000003683 0.000038645 -0.000035774 -0.000002059 0.000009644 0.000036252 0.000002912 0.000008977 0.000019556 -0.000003495 -0.000003435 -0.000014935 0.000007714 -0.000052192 0.000016534 0.000006632 0.000014214 0.000003716 0.000001932 -0.000013489 -0.000008425 0.000011547 -0.000015522 -0.000003251 -0.000009549 0.000008004 -0.000007098 -0.000000895 0.000021597 -0.000003252 0.000004538 -0.000009701 0.000010432 -0.000008703 0.000007866 0.000006029 -0.000022794 0.000002884 0.000004846 0.000001387 -0.000002962 0.000003489 -0.000000553 -0.000009649 0.000007044 0.000006622 -0.000008670 -0.000018726 0.000001841 -0.000022076 -0.000052726 0.000002121 0.000008930 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AuxInfo=1/0/N:26,25,20,19,21,18,16,15,14,12,22,13,11,10,9,24,17,23,1,2,3,8,7,6,4,5/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:43FFFO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s10;s11;s4s8s10;s13;s14;s15s19;s16s18;s8;s1s2s3s13;s5s6s22;s5;s25;s7;s12;s14;s15;s16;s18;s19;s20;s21;s8;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000217011 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H17F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.19940959999974 0 1 AuxInfo=1/0/N:26,25,20,19,21,18,16,15,14,12,22,13,11,10,9,24,17,23,1,2,3,8,7,6,4,5/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:43FFFO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s10;s11;s4s8s10;s13;s14;s15s19;s16s18;s8;s1s2s3s13;s5s6s22;s5;s25;s7;s12;s14;s15;s16;s18;s19;s20;s21;s8;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5514.inp" -scrdir="/scratch/" chk=000217011-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217011 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 19 19 19 16 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 2 2 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 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 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| 0.000129 0.000041 0.154418 0.026362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.465245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2337.9052183776 294 692 294 95 95 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 43 43 43 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 0 0 349.19940959999974 AuxInfo=1/0/N:26,25,20,19,21,18,16,15,14,12,22,13,11,10,9,24,17,23,1,2,3,8,7,6,4,5/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:43FFFO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s10;s11;s4s8s10;s13;s14;s15s19;s16s18;s8;s1s2s3s13;s5s6s22;s5;s25;s7;s12;s14;s15;s16;s18;s19;s20;s21;s8;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271504 0.000000 2.268138 2.261593 0.000000 9.931966 8.408779 8.787013 0.000000 6.486519 4.545759 5.710893 4.361198 0.000000 8.389891 6.277511 7.746271 4.928690 2.338384 0.000000 6.130848 5.184130 5.287539 4.164921 3.365773 5.508720 0.000000 8.200467 6.688022 7.461448 2.323476 2.696099 3.689586 2.880536 0.000000 7.385788 6.582932 6.489712 3.693475 4.423335 6.319608 1.421681 3.045837 0.000000 8.607691 7.554768 7.631937 2.432347 4.529409 6.001961 2.477792 2.470059 1.434579 0.000000 4.889354 4.302917 4.350003 5.557247 3.879963 6.144524 1.412050 4.027456 2.541410 3.804577 0.000000 3.723821 2.967297 3.016103 6.300458 3.710673 6.012982 2.431486 4.744228 3.738681 4.898764 1.419206 0.000000 2.434780 2.434455 2.438131 7.683584 4.780560 6.966068 3.728550 6.004108 4.959759 6.200321 2.455203 1.411460 0.000000 7.655644 7.247929 6.807507 4.846098 5.752622 7.727122 2.474400 4.433110 1.423247 2.458146 3.043952 4.283765 5.286394 0.000000 9.838056 8.904357 8.817004 2.876469 5.901310 7.203255 3.763292 3.661770 2.462358 1.418242 4.995852 6.156704 7.416815 2.812380 0.000000 5.067081 5.018750 5.035868 6.474671 5.065603 7.218480 2.493436 4.883625 3.127338 4.443237 1.426043 2.446565 2.814446 3.152651 5.433727 0.000000 8.889357 7.492826 7.902592 1.271136 3.700607 4.734589 3.013145 1.393507 2.607109 1.507228 4.383648 5.234182 6.585670 3.878946 2.478897 5.236990 0.000000 2.790146 3.559737 3.521534 8.376386 5.792720 7.936348 4.269901 6.619231 5.294524 6.619936 2.859917 2.460372 1.412271 5.360168 7.725816 2.458547 7.189647 0.000000 9.023050 8.647218 8.129705 5.074135 6.873837 8.674885 3.762495 5.172812 2.462262 2.834170 4.446650 5.685434 6.677024 1.407538 2.431002 4.439532 4.337357 6.680802 0.000000 10.039053 9.402633 9.056739 4.264823 6.948518 8.456424 4.277958 4.872500 2.858231 2.465536 5.270186 6.502726 7.637467 2.451851 1.406999 5.446396 3.799020 7.767436 1.415305 0.000000 4.203017 4.715233 4.694097 7.826034 5.893537 8.031467 3.767111 6.119153 4.515806 5.847263 2.457655 2.815345 2.426478 4.417660 6.828699 1.408003 6.588736 1.413430 5.652569 6.760352 0.000000 8.684849 6.902680 7.967561 2.819437 2.442726 2.449410 4.083389 1.455614 4.452432 3.832251 5.091181 5.520874 6.713652 5.859903 4.920532 6.031888 2.484033 7.461174 6.601819 6.215979 7.143893 0.000000 1.408283 1.432079 1.423141 8.607137 5.239334 7.249958 4.924892 6.972981 6.223426 7.384936 3.810961 2.496261 1.500866 6.622392 8.642417 4.314888 7.609298 2.533480 8.007903 8.932529 3.814526 7.462754 0.000000 7.808306 5.825750 7.098288 3.992608 1.400186 1.249215 4.293395 2.521884 5.071905 4.795135 5.021703 5.049247 6.122001 6.479966 6.043240 6.105247 3.607509 7.046016 7.433946 7.258216 7.020102 1.529981 6.602395 0.000000 5.761540 3.588193 5.016579 5.761411 1.507841 2.772881 4.339224 4.201605 5.578344 5.884161 4.469621 3.805418 4.566867 6.794080 7.269352 5.656916 5.156811 5.740542 8.016057 8.234054 6.191094 3.833194 4.585867 2.465705 0.000000 6.169761 3.995671 4.925396 5.999264 2.490450 3.479156 4.916030 4.962362 6.062190 6.321339 5.149760 4.342426 5.147202 7.218288 7.623437 6.478569 5.610754 6.477869 8.382514 8.571111 7.033740 4.598763 4.928156 3.302046 1.528973 0.000000 6.234141 4.933540 5.232176 3.723349 2.468008 4.614655 1.026413 2.408404 2.096581 2.670342 2.069001 2.577881 3.964664 3.335927 4.051006 3.343310 2.693833 4.764994 4.517135 4.813993 4.496098 3.381127 4.931878 3.418788 3.499898 4.003374 0.000000 4.080163 2.812368 2.873859 5.975497 3.170741 5.448073 2.645753 4.597986 3.971067 4.935269 2.177607 1.095483 2.179604 4.703450 6.229546 3.440446 5.055257 3.450217 6.055572 6.722553 3.910538 5.195066 2.694234 4.554615 3.104612 3.365334 2.387084 0.000000 6.937915 6.816019 6.181633 5.798888 6.065503 8.198046 2.705911 5.151458 2.181256 3.450524 2.747185 3.880217 4.668590 1.093336 3.903868 2.616302 4.777965 4.604644 2.165759 3.436231 3.681518 6.538805 6.013070 6.967936 6.920052 7.339560 3.654331 4.453574 0.000000 10.747383 9.668179 9.681501 2.534370 6.274681 7.255210 4.624983 3.881118 3.438657 2.153220 5.930300 7.035444 8.338035 3.906350 1.094754 6.431892 2.606018 8.708306 3.434410 2.184000 7.835950 4.926052 9.515411 6.186212 7.694335 8.006419 4.741558 7.013624 4.997183 0.000000 6.130086 6.071785 6.105757 6.293617 5.560656 7.586277 2.749405 4.828365 2.899132 4.104901 2.187380 3.440703 3.907467 2.719444 4.905246 1.093619 5.053390 3.443750 3.815336 4.798900 2.170078 6.094529 5.407849 6.427261 6.362673 7.227435 3.704898 4.349196 2.345220 5.904463 0.000000 2.431797 3.834790 3.768154 9.459201 6.700008 8.767129 5.362341 7.658490 6.372603 7.705080 3.952702 3.449814 2.181203 6.365975 8.792377 3.451326 8.270931 1.092805 7.648871 8.783061 2.188109 8.444452 2.758530 7.952142 6.493209 7.218603 5.835106 4.351264 5.548014 9.783482 4.348423 0.000000 9.398255 9.258530 8.555531 6.142535 7.861638 9.729596 4.636512 6.248469 3.447494 3.929764 5.102689 6.302059 7.148684 2.164752 3.428078 4.891930 5.432762 7.007936 1.095687 2.182525 5.940914 7.684574 8.481492 8.484766 8.938069 9.280392 5.456024 6.751937 2.480198 4.349668 4.235382 7.894106 0.000000 11.082067 10.487338 10.080250 4.923007 7.974232 9.375916 5.371898 5.796671 3.952459 3.455293 6.345550 7.579321 8.693374 3.444766 2.176463 6.451328 4.655291 8.777411 2.185858 1.094237 7.729344 7.082314 9.991553 8.204561 9.281747 9.581816 5.889005 7.795490 4.340268 2.527094 5.742695 9.771228 2.523703 0.000000 4.845583 5.635441 5.604265 8.590705 6.863065 8.927670 4.653165 6.887187 5.207441 6.508311 3.444860 3.910188 3.420937 4.920909 7.363399 2.165016 7.336501 2.172829 6.003609 7.158351 1.094887 7.949475 4.701701 7.919407 7.199964 8.101488 5.452335 5.005409 4.151726 8.378966 2.486540 2.517350 6.150181 8.052288 0.000000 7.496106 6.143548 6.969990 3.229939 2.692665 4.047211 2.370318 1.021635 2.746928 2.615090 3.301022 4.112904 5.276765 4.068411 3.896365 4.013610 2.094697 5.762996 4.967931 4.910987 5.207231 2.147132 6.344955 2.859421 4.105257 5.067007 2.134893 4.170048 4.650133 4.332939 3.965552 6.785175 5.989337 5.898573 5.938944 0.000000 9.513171 7.673831 8.595591 2.304807 3.145607 2.797176 4.691809 2.070359 4.867118 4.003432 5.841326 6.264452 7.530708 6.250399 4.894836 6.853529 2.507780 8.346836 6.837484 6.268360 8.029008 1.106555 8.234174 2.154772 4.447608 4.905925 3.943578 5.824807 7.022651 4.694682 6.882431 9.355383 7.932935 7.040943 8.856171 2.997960 0.000000 9.227263 7.482090 8.733643 3.526315 3.194811 2.690410 4.827764 2.136411 5.147862 4.499651 5.731434 6.222274 7.312808 6.506990 5.484174 6.497060 3.215580 7.937820 7.195420 6.764956 7.556011 1.107048 8.091555 2.132041 4.470089 5.414751 4.250077 6.011114 7.193196 5.417383 6.471924 8.877034 8.263532 7.580650 8.269433 2.588205 1.774761 0.000000 6.327165 4.128015 5.840323 6.308821 2.125203 2.361402 5.247805 4.685627 6.451724 6.651811 5.366994 4.742721 5.363605 7.710882 8.025739 6.447420 5.776532 6.451689 8.910938 9.060835 6.916028 4.024793 5.294707 2.531315 1.103077 2.189397 4.424989 4.139055 7.870931 8.370734 7.114245 7.124454 9.857886 10.094758 7.868020 4.617336 4.649657 4.440289 0.000000 4.703471 2.586911 4.173184 6.303088 2.071500 3.711834 4.080687 4.551266 5.443246 6.001866 3.870296 3.022986 3.574845 6.525773 7.413380 4.952544 5.518109 4.734439 7.837035 8.235326 5.304155 4.461546 3.567571 3.260682 1.100518 2.199636 3.434542 2.482181 6.492165 7.973204 5.765700 5.432686 8.683465 9.314326 6.306460 4.214747 5.209342 5.048039 1.807291 0.000000 5.886658 3.706556 4.692578 7.102314 3.444900 4.258068 5.758048 6.015377 6.976134 7.344607 5.784037 4.768078 5.313684 8.055932 8.655807 7.054070 6.695776 6.673984 9.268757 9.546661 7.422894 5.632970 4.777826 4.258284 2.163330 1.105345 4.918508 3.810000 8.066633 9.076951 7.897049 7.281000 10.118155 10.568224 8.482692 6.043787 5.967783 6.382982 2.554241 2.532982 0.000000 7.271408 5.083760 5.987627 5.762574 2.798289 3.092320 5.487595 5.022119 6.484135 6.507628 5.939495 5.288136 6.190305 7.716153 7.735205 7.292698 5.599665 7.498763 8.775253 8.793681 7.962023 4.420319 6.028662 3.153726 2.183408 1.102976 4.498525 4.311075 7.967793 7.972058 7.950326 8.274910 9.724004 9.753072 9.022789 5.329600 4.510533 5.229941 2.513777 3.113598 1.789381 0.000000 5.966999 3.993263 4.417979 5.684875 2.730095 4.189018 4.353470 4.849176 5.438965 5.785965 4.624255 3.832118 4.755823 6.494638 7.038173 6.012149 5.271225 6.113959 7.637969 7.886032 6.626502 4.774976 4.633692 3.729301 2.189434 1.104407 3.488005 2.763313 6.582525 7.488392 6.762843 6.910304 8.490506 8.886061 7.716450 4.950659 5.026511 5.717933 3.111350 2.564805 1.786241 1.793804 0.000000 C18H17F3N2O3 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 0 0 349.19940959999974 AuxInfo=1/0/N:26,25,20,19,21,18,16,15,14,12,22,13,11,10,9,24,17,23,1,2,3,8,7,6,4,5/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:43FFFO1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s10;s11;s4s8s10;s13;s14;s15s19;s16s18;s8;s1s2s3s13;s5s6s22;s5;s25;s7;s12;s14;s15;s16;s18;s19;s20;s21;s8;s22;s22;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373040 0.1412639 0.0970778 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= 18145 NPrTT= 94125 LenC2= 15219 LenP2D= 46983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 284 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1328.77894859474 -1327.90064351582 0.878305078920 -1328.67505817999 -0.774414664173 -1329.10931430273 -0.434256122739 -1329.24804942160 -0.138735118867 -1329.28013855092 -0.032089129324 -1329.28816711788 -0.008028566954 -1329.28950449213 -0.001337374254 -1329.28970708002 -0.000202587893 -1329.28974986954 -0.000042789518 -1329.28975526228 -0.000005392742 -1329.28980929254 -0.000054030259 -1329.28981398867 -0.000004696129 -1329.28980923058 0.000004758089 -1329.28981585101 -0.000006620426 -1329.28981613264 -0.000000281627 -1329.28981614541 -0.000000012774 -1329.28981614590 -0.000000000493 -1329.28981614604 -0.000000000140 -1329.28981614606 -0.000000000019 -1329.28981615 20 1.323090086011e+03 -7.789501850075e+03 2.799216729540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 7.00D+02 1.36D+01. AX will form 132 AO Fock derivatives at one time. 131 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.49D+02 3.28D+00. 131 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.51D-01 5.35D-02. 130 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.79D-04 1.29D-03. 104 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.54D-08 1.86D-05. 13 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 6.62D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.60D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.692 7.693 246.805 -18.762 6.281 140.382 568.251 -6.515 459.726 -54.491 27.377 256.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8476.500S 2017-11-21T17:52:34.000+01:00 -24.31644 -24.30954 -24.30809 -18.82633 -18.77712 -18.74457 -14.05008 -14.04321 -10.16116 -10.04694 -10.01645 -9.98337 -9.97773 -9.96695 -9.96360 -9.95899 -9.94106 -9.93799 -9.93636 -9.93599 -9.93384 -9.92544 -9.92175 -9.92044 -9.91581 -9.90458 -1.19534 -1.12242 -1.11346 -1.02314 -0.95930 -0.94729 -0.89722 -0.86091 -0.81524 -0.78838 -0.73836 -0.72510 -0.71639 -0.70533 -0.68212 -0.67416 -0.65162 -0.60348 -0.59683 -0.59170 -0.57968 -0.56093 -0.55059 -0.52723 -0.52398 -0.52245 -0.52015 -0.50658 -0.49423 -0.47167 -0.46825 -0.45976 -0.44888 -0.43865 -0.43432 -0.42627 -0.41525 -0.41235 -0.40787 -0.40313 -0.39871 -0.39683 -0.39598 -0.38992 -0.38067 -0.37203 -0.37094 -0.36708 -0.36632 -0.36180 -0.35798 -0.35395 -0.35112 -0.34544 -0.33977 -0.33883 -0.33464 -0.32875 -0.32284 -0.31070 -0.30449 -0.27425 -0.26262 -0.25838 -0.25455 -0.24388 -0.22862 -0.21671 -0.19515 -0.08768 -0.08120 -0.06694 -0.06140 -0.03890 -0.00748 0.01882 0.02309 0.03162 0.03635 0.05673 0.06206 0.07055 0.08517 0.08966 0.09119 0.09525 0.09922 0.10643 0.11524 0.12076 0.12280 0.12655 0.13322 0.13598 0.13880 0.14774 0.15017 0.15439 0.15736 0.16718 0.17419 0.17565 0.18344 0.18747 0.19158 0.19891 0.20499 0.20718 0.21542 0.22012 0.23004 0.23557 0.23831 0.24527 0.25030 0.25789 0.26103 0.26425 0.26888 0.27239 0.27496 0.28677 0.28972 0.29376 0.29851 0.30457 0.30844 0.31075 0.32220 0.33454 0.33604 0.33813 0.34692 0.35005 0.35914 0.36408 0.36863 0.37054 0.37285 0.37462 0.37787 0.38601 0.38944 0.39316 0.39744 0.40631 0.40933 0.41354 0.41708 0.42242 0.43122 0.43474 0.44218 0.45107 0.45813 0.46739 0.47389 0.48681 0.49591 0.50498 0.52096 0.52115 0.53185 0.54120 0.55186 0.57286 0.57966 0.59413 0.59985 0.61029 0.61864 0.61963 0.63629 0.64394 0.64855 0.66103 0.67185 0.69053 0.69586 0.70018 0.73220 0.74065 0.75704 0.76417 0.77873 0.79284 0.80277 0.80580 0.82193 0.83262 0.84767 0.85978 0.87054 0.87901 0.89445 0.89974 0.90828 0.92187 0.92624 0.93941 0.94451 0.95236 0.95904 0.96690 0.97939 0.99562 1.00074 1.01221 1.02315 1.03100 1.03707 1.04825 1.05504 1.06658 1.09103 1.10003 1.10639 1.11306 1.12578 1.12859 1.15156 1.16022 1.17387 1.18883 1.20591 1.22814 1.25149 1.27364 1.28229 1.31534 1.33207 1.36715 1.45755 1.46214 1.47451 1.54905 1.64300 1.67814 1.70550 1.76053 1.86713 2.18705 22.22119 22.29517 22.37216 22.40096 22.48563 22.50329 22.52508 22.53723 22.56525 22.57848 22.59031 22.60650 22.62124 22.66077 22.66642 22.69545 22.75859 22.76858 31.47029 31.54085 41.48131 41.51696 41.55203 52.88819 52.93271 53.05514 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 42 43 F F F O O O N N C 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 -0.158377 -0.179149 -0.164332 -0.268332 -0.300907 -0.234004 -0.565152 -0.391362 0.308517 0.074142 0.483629 -0.533895 0.339648 -0.373410 -0.331607 -0.395812 0.135314 -0.412957 -0.224120 -0.256783 -0.194312 -0.461595 0.248747 0.282031 -0.281036 -0.653611 0.359038 0.261465 0.267493 0.272318 0.281564 0.269088 0.232169 0.236986 0.238156 0.337804 0.294497 0.264471 0.251607 0.247195 0.231230 0.246508 0.217134 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 21 22 23 24 25 26 F F F O O O N N C C C C C C C C C C C C C C C C C C -0.158377 -0.179149 -0.164332 -0.268332 -0.300907 -0.234004 -0.206115 -0.053558 0.308517 0.074142 0.483629 -0.272430 0.339648 -0.105916 -0.059289 -0.114248 0.135314 -0.143869 0.008049 -0.019797 0.043844 0.097373 0.248747 0.282031 0.217767 0.041261 -0.00001 1.23156708e-01 -1.57257504e+00 -9.44385572e-01 3.12692062e+02 7.69300662e+00 2.46804712e+02 -1.87615639e+01 6.28076721e+00 1.40382434e+02 -10.2918 -3.5245 -1.2100 -0.4813 -0.1036 -0.0006 3.4359 16.0633 28.9829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9777 15.9804 28.9482 32.9840 39.0179 43.2879 64.6705 67.3933 80.2431 110.1106 113.7618 129.3616 137.1524 153.4152 198.9778 210.2624 221.4795 240.7581 266.9682 283.8192 305.8559 307.6445 329.9648 334.2164 339.1603 392.3452 406.2443 422.7239 432.5297 454.3498 462.2893 485.3056 515.6193 519.0614 548.8357 559.1845 581.0661 602.0109 611.0091 613.2101 643.4680 671.1681 687.1155 694.6450 719.5988 749.3771 754.6087 773.5131 778.4251 795.7162 805.3297 817.0874 825.4416 876.1486 878.2164 883.5366 902.1998 914.7415 964.3877 968.3719 982.3131 984.8763 986.5259 993.5692 1004.6111 1009.5988 1039.5373 1061.2780 1067.1871 1094.7459 1097.0802 1106.6781 1150.1759 1154.2115 1177.5004 1186.5129 1191.1489 1211.2262 1226.8550 1246.4701 1261.9096 1279.5676 1295.1763 1310.5433 1328.0310 1334.8149 1355.0821 1356.0440 1387.9381 1395.0814 1423.7949 1443.8284 1444.8896 1462.7974 1468.6861 1469.7516 1482.1295 1489.0175 1492.3202 1526.4279 1580.9521 1591.0868 1603.8239 1614.5955 1626.0402 1646.7300 2993.4201 2995.8827 3042.1215 3051.0750 3087.9594 3096.3830 3127.3016 3135.2753 3145.6013 3147.6973 3151.6825 3163.0713 3168.6168 3175.2274 3184.3132 3465.3082 3542.1211 14.4692 4.5730 6.9428 3.5416 7.3954 6.9726 6.1643 6.0252 3.8011 4.9902 4.2967 6.9808 4.4911 5.6280 2.2769 2.1052 4.0972 3.0598 3.2376 6.5621 6.6661 6.1720 3.7211 5.9629 6.2723 5.2831 4.2321 4.4426 4.6572 1.6110 3.8721 3.2203 4.1311 8.1507 3.5962 5.2721 6.5649 6.3486 6.0228 5.7322 6.4306 6.0124 4.2785 2.4927 5.6068 2.5160 2.3275 1.2004 1.8551 2.1715 2.1516 1.6142 3.3459 1.5471 3.0354 1.6410 4.9085 1.4085 1.5435 5.0885 5.3397 1.6031 2.1895 1.3368 3.7200 3.6586 2.8857 3.2953 2.7540 2.4045 2.2068 1.8458 3.1407 1.6540 1.0821 1.1813 2.6988 2.1981 1.1293 1.6899 2.3686 1.1217 2.3937 1.4010 1.3996 2.7143 1.8186 1.9701 7.2249 1.2314 3.2597 1.2043 2.1221 1.0435 2.1793 1.1462 1.0611 2.2795 2.6113 2.1058 4.8083 6.8373 4.0350 6.0781 5.7442 10.0280 1.0362 1.0607 1.0606 1.0985 1.0978 1.1011 1.1070 1.0863 1.0876 1.0919 1.0896 1.0943 1.0940 1.1000 1.0971 1.0771 1.0784 0.0008 0.0007 0.0034 0.0023 0.0066 0.0077 0.0152 0.0161 0.0144 0.0356 0.0328 0.0688 0.0498 0.0780 0.0531 0.0548 0.1184 0.1045 0.1360 0.3114 0.3674 0.3442 0.2387 0.3924 0.4251 0.4792 0.4115 0.4677 0.5133 0.1959 0.4876 0.4469 0.6471 1.2938 0.6382 0.9713 1.3060 1.3556 1.3248 1.2700 1.5688 1.5957 1.1901 0.7087 1.7106 0.8325 0.7809 0.4232 0.6623 0.8101 0.8222 0.6350 1.3432 0.6997 1.3794 0.7548 2.3540 0.6944 0.8458 2.8114 3.0358 0.9162 1.2555 0.7775 2.2120 2.1971 1.8373 2.1868 1.8480 1.6979 1.5649 1.3319 2.4479 1.2982 0.8840 0.9799 2.2561 1.9000 1.0015 1.5470 2.2223 1.0821 2.3658 1.4177 1.4544 2.8494 1.9675 2.1344 8.2001 1.4120 3.8933 1.4792 2.6103 1.3156 2.7697 1.4588 1.3733 2.9778 3.4263 2.8908 7.0807 10.1982 6.1151 9.3356 8.9484 16.0217 5.4707 5.6090 5.7828 6.0253 6.1679 6.2198 6.3787 6.2916 6.3404 6.3742 6.3766 6.4507 6.4712 6.5342 6.5542 7.6208 7.9716 0.0219 1.0536 0.8386 0.8901 1.9239 1.1284 1.7119 5.5942 1.7020 5.3622 1.7508 1.8668 0.1882 3.8702 2.2157 3.6155 3.5150 0.1628 2.3261 2.5152 2.6794 12.9075 7.0640 6.9885 2.9623 9.5199 0.8976 9.1443 3.9574 106.4719 17.2783 17.3503 22.7206 0.5671 4.4128 19.9520 15.1481 2.1053 16.4232 5.3875 1.9851 6.5468 23.6951 15.4226 2.4951 27.2278 73.4242 88.0792 40.1238 47.1514 14.1258 2.0889 9.6819 8.5981 51.3418 40.2078 49.3637 11.1048 27.2002 177.6372 24.0024 16.3186 23.7739 3.6863 72.9945 149.5702 12.5674 80.4847 45.3454 1.1494 15.7100 3.7155 100.0163 11.7513 15.3605 14.8145 98.0639 61.2153 24.8655 64.9423 159.1779 1.8112 64.4436 41.2465 24.7885 299.8860 4.7874 10.9373 10.1305 24.9761 4.2416 2.0501 111.0745 17.4273 16.4619 27.0639 13.1700 132.3815 294.7177 177.0033 39.0748 286.7273 5.4735 197.7515 15.7789 241.9382 10.7669 39.4429 14.1499 8.8625 27.9480 10.4944 17.3037 4.6158 11.9915 4.4790 6.6379 12.7424 1.7062 18.3634 3.2398 108.3564 28.1925 9 9 9 8 8 8 7 7 6 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 0.01 -0.26 0.34 0.19 -0.04 -0.43 -0.27 0.45 0.04 -0.01 -0.03 0.07 0.02 -0.02 0.00 0.02 0.00 0.08 -0.01 -0.01 0.01 -0.01 0.01 0.07 -0.01 -0.02 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