Gaussian 09 GINC-KIMIK2073 CBGUSER 000252715 EM64L-G09RevD.01 15-Feb-2018 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 279.20050319999984 0 1 AuxInfo=1/0/N:8,20,19,18,21,16,12,13,17,14,10,4,9,15,6,7,11,5,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37FOO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s6;s6;s7;s9;s1s10s14;s9;s11;s12;s13;s16s19;s17s18;s2s3s11;s4;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22544.inp" -scrdir="/scratch/" chk=000252715.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 000252715 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 19 16 16 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 15 22 37 22 5 6 8 23 7 10 11 12 9 13 24 25 26 14 16 15 27 17 22 18 28 19 29 15 30 20 31 21 32 21 33 20 34 35 36 1.3353 1.3792 0.9964 1.2137 1.5204 1.5171 1.5332 1.1358 1.4417 1.3781 1.4114 1.4057 1.4228 1.4316 1.0965 1.0963 1.0982 1.4299 1.4322 1.4203 1.0894 1.4082 1.4769 1.3947 1.0909 1.3714 1.0989 1.3703 1.0879 1.3717 1.0888 1.3923 1.0945 1.3999 1.091 1.4247 1.0887 1.0893 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 5 5 5 6 6 8 4 4 7 4 4 11 5 5 9 4 4 4 24 24 25 7 7 14 5 5 15 6 6 17 6 6 18 7 7 19 9 9 15 1 1 10 9 9 20 11 11 21 12 12 21 13 13 20 16 16 19 17 17 18 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 37 6 8 23 8 23 23 7 10 10 11 12 12 9 13 13 24 25 26 25 26 26 14 16 16 15 27 27 17 22 22 18 28 28 19 29 29 15 30 30 10 14 14 20 31 31 21 32 32 21 33 33 20 34 34 19 35 35 18 36 36 3 11 11 112.0449 110.6541 109.7032 109.1087 113.2484 107.8944 106.046 120.1192 119.9594 119.8958 121.3036 120.4414 118.2494 119.4432 122.4063 118.1504 111.1782 112.543 110.5184 107.9652 107.5264 106.879 120.0752 119.5826 120.3422 118.9852 121.6043 119.4105 120.3293 121.9173 117.746 121.1411 119.6229 119.236 121.2766 118.3219 120.3888 117.9356 119.6988 122.3655 117.1215 119.2247 123.6528 120.5383 118.5202 120.9415 120.5212 119.186 120.2926 120.3081 119.848 119.8435 120.24 120.7981 118.961 120.2015 120.9503 118.8476 119.4386 120.2867 120.2746 118.3175 111.2218 130.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 6 6 8 8 23 23 5 5 8 8 23 23 5 5 5 6 6 6 23 23 23 4 4 10 10 4 4 7 7 4 4 12 12 4 4 11 11 5 5 13 13 5 5 9 9 7 7 16 16 7 7 14 14 5 5 27 27 6 6 22 22 6 6 17 17 6 6 28 28 7 7 29 29 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 3 11 7 10 7 10 7 10 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 9 13 9 13 15 27 15 27 17 22 17 22 18 28 18 28 14 16 14 16 19 29 19 29 15 30 15 30 20 31 20 31 1 14 1 14 21 32 21 32 2 3 2 3 21 33 21 33 20 34 20 34 1 10 1 10 19 35 19 35 18 36 18 36 17 36 17 36 16 35 16 35 -1.3489 -179.8683 -128.961 52.8816 105.3732 -72.7842 -10.3988 171.4439 88.7287 -90.3974 -147.6234 33.2505 -30.5687 150.3051 178.2496 56.9865 -62.4209 54.0818 -67.1813 173.4113 -64.0521 174.6848 55.2774 -176.9351 3.1837 1.2234 -178.6577 177.6676 -2.4074 -0.4939 179.4311 -177.8594 3.1481 1.2853 -177.7071 178.5612 -1.4158 -0.5912 179.4318 -1.0539 179.0045 178.8323 -1.1093 -179.0826 2.2061 1.0348 -177.6765 0.1597 -179.7223 -179.8991 0.2189 0.4073 -179.6362 -179.5342 0.4223 179.9388 -0.4425 0.0121 179.6308 -1.1464 178.6977 177.8872 -2.2686 -153.9072 27.8054 27.0754 -151.2119 -0.2627 179.9534 179.7144 -0.0695 -0.2346 -179.8887 178.4503 -1.2038 -179.7815 0.6074 0.0972 -179.5139 0.4141 -179.8581 -179.5414 0.1864 0.2753 -179.8743 -179.5672 0.2832 0.4262 -179.4242 -179.7899 0.3597 -0.507 179.7595 179.1534 -0.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 68403 LenC2= 11886 LenP2D= 38565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.72D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00335 0.00555 0.00720 0.01437 0.01519 0.01694 0.01716 0.01815 0.01830 0.01891 0.01940 0.01966 0.01972 0.02022 0.02051 0.02072 0.02091 0.02102 0.02114 0.02126 0.02132 0.02137 0.02146 0.02173 0.02205 0.02263 0.02310 0.02544 0.04755 0.05332 0.05361 0.05648 0.05838 0.07142 0.15167 0.15458 0.15940 0.15989 0.16000 0.16000 0.16000 0.16002 0.16012 0.16018 0.16023 0.16044 0.16054 0.16209 0.18333 0.19028 0.21520 0.22002 0.22054 0.22572 0.22730 0.23531 0.24206 0.24255 0.24763 0.24836 0.24993 0.25412 0.26324 0.29021 0.29859 0.30305 0.31368 0.32502 0.33635 0.33972 0.33993 0.34096 0.34309 0.34505 0.34719 0.34760 0.34874 0.34914 0.34958 0.34972 0.35045 0.35541 0.35752 0.38528 0.39149 0.39655 0.39868 0.40558 0.41363 0.42015 0.42556 0.43398 0.44771 0.45417 0.45895 0.46837 0.47811 0.48534 0.48673 0.49252 0.49842 0.52751 0.88919 0.93980 RFO step: Lambda=-3.59414570D-08. 1 2 0.00032973 0.00000004 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.67054 2.66163 1.88009 2.37477 2.91402 2.90227 2.93662 2.08337 2.74072 2.64624 2.71540 2.67785 2.74749 2.71263 2.08893 2.08781 2.08616 2.70878 2.71135 2.68015 2.06726 2.68762 2.81868 2.66852 2.06619 2.63862 2.06638 2.61530 2.06766 2.63631 2.07192 2.65967 2.06500 2.66783 2.07071 2.70142 2.07000 2.07021 2.06901 1.88486 1.95597 1.90287 1.87561 1.98853 1.85668 1.87878 2.10896 2.09219 2.07965 2.13470 2.10089 2.04712 2.08189 2.14461 2.05668 1.94023 1.95715 1.91156 1.89776 1.88735 1.86712 2.09487 2.08591 2.10240 2.09236 2.11855 2.07227 2.09889 2.12883 2.05496 2.13265 2.07857 2.07196 2.11938 2.08814 2.07549 2.06179 2.11168 2.10972 2.04679 2.08065 2.15572 2.11057 2.07038 2.10224 2.11360 2.06636 2.10321 2.09478 2.08936 2.09903 2.10184 2.09293 2.08837 2.09190 2.09962 2.09164 2.07927 2.09795 2.10597 2.09184 1.95999 2.23117 -0.00361 -3.12654 -2.63290 0.58350 1.43240 -1.63439 -0.59918 2.61722 1.29331 -1.81419 -2.81886 0.35683 -0.75179 2.42390 -3.13652 1.01806 -1.05193 0.94742 -1.18118 3.03201 -1.10697 3.04761 0.97761 -3.05399 0.08928 0.01332 -3.12659 3.06362 -0.07972 -0.00443 3.13542 -3.09856 0.07814 0.00994 -3.09656 3.10659 -0.03576 -0.00258 3.13826 -0.01160 3.13175 3.12840 -0.01143 -3.13042 0.03183 0.01282 -3.10811 0.00081 -3.13875 3.14063 0.00106 0.00125 -3.14143 -3.13857 0.00193 3.14116 -0.00693 0.00126 3.13636 -0.00852 3.13736 3.09944 -0.03787 -2.93960 0.22249 0.23625 -2.88485 -0.00648 3.14029 3.13587 -0.00056 -0.00388 -3.13440 3.11720 -0.01332 -3.13955 0.00865 0.00001 -3.13497 0.00799 -3.14082 -3.13249 0.00189 -0.00066 -3.13891 3.13655 -0.00170 0.00807 -3.13688 -3.13872 -0.00049 -0.00679 -3.14120 3.12375 -0.01066 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00001 -0.00008 -0.00011 0.00001 -0.00008 0.00005 -0.00003 -0.00002 0.00002 -0.00007 -0.00002 -0.00006 -0.00007 -0.00007 -0.00008 0.00012 0.00005 0.00013 0.00005 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00007 -0.00052 -0.00048 -0.00061 -0.00056 0.00004 0.00003 -0.00001 -0.00002 -0.00009 -0.00005 -0.00002 0.00002 0.00007 0.00007 0.00003 0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00015 0.00000 0.00000 0.00005 0.00008 -0.00001 -0.00001 -0.00002 -0.00010 0.00012 0.00001 0.00003 0.00008 0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00010 -0.00004 0.00007 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00006 0.00003 -0.00006 0.00001 0.00005 -0.00001 -0.00002 0.00003 -0.00009 0.00006 -0.00006 -0.00001 0.00008 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00003 -0.00006 -0.00003 0.00009 -0.00012 -0.00005 0.00017 -0.00008 0.00001 0.00006 -0.00004 -0.00004 0.00009 0.00002 -0.00008 0.00005 0.00000 0.00006 -0.00006 0.00006 -0.00016 0.00010 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00010 0.00010 0.00000 -0.00004 -0.00014 0.00025 0.00023 0.00021 0.00019 0.00027 0.00024 -0.00020 -0.00037 -0.00022 -0.00039 -0.00022 -0.00040 0.00017 0.00017 0.00012 0.00014 0.00015 0.00010 0.00014 0.00014 0.00009 0.00008 0.00009 0.00010 0.00011 -0.00006 -0.00008 -0.00008 -0.00010 -0.00006 -0.00003 0.00010 0.00014 0.00004 0.00001 -0.00012 -0.00016 -0.00004 -0.00004 -0.00006 -0.00006 0.00011 0.00012 0.00012 0.00013 -0.00003 0.00006 -0.00002 0.00006 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00005 -0.00005 0.00002 -0.00040 -0.00050 -0.00036 -0.00047 0.00004 -0.00005 0.00008 -0.00001 -0.00009 -0.00011 -0.00010 -0.00012 0.00005 0.00004 -0.00003 -0.00004 0.00007 0.00003 0.00007 0.00003 -0.00006 -0.00009 -0.00013 -0.00016 0.00005 0.00008 0.00015 0.00017 -0.00001 0.00004 0.00001 0.00005 2.67069 2.66163 1.88009 2.37481 2.91410 2.90226 2.93661 2.08335 2.74063 2.64636 2.71541 2.67788 2.74757 2.71269 2.08894 2.08780 2.08617 2.70874 2.71136 2.68006 2.06722 2.68769 2.81866 2.66850 2.06618 2.63859 2.06638 2.61533 2.06765 2.63629 2.07192 2.65966 2.06498 2.66784 2.07072 2.70145 2.06999 2.07021 2.06902 1.88492 1.95600 1.90281 1.87562 1.98858 1.85667 1.87876 2.10900 2.09210 2.07970 2.13464 2.10087 2.04720 2.08191 2.14460 2.05667 1.94022 1.95718 1.91155 1.89774 1.88732 1.86714 2.09481 2.08588 2.10249 2.09224 2.11850 2.07244 2.09881 2.12884 2.05502 2.13261 2.07853 2.07205 2.11940 2.08806 2.07554 2.06178 2.11174 2.10966 2.04685 2.08050 2.15583 2.11059 2.07038 2.10221 2.11361 2.06638 2.10319 2.09478 2.08940 2.09899 2.10181 2.09293 2.08839 2.09193 2.09958 2.09166 2.07930 2.09797 2.10591 2.09174 1.96009 2.23118 -0.00365 -3.12668 -2.63264 0.58373 1.43261 -1.63420 -0.59891 2.61746 1.29311 -1.81456 -2.81908 0.35643 -0.75201 2.42351 -3.13635 1.01823 -1.05181 0.94756 -1.18104 3.03211 -1.10684 3.04775 0.97771 -3.05391 0.08937 0.01342 -3.12648 3.06356 -0.07980 -0.00451 3.13531 -3.09862 0.07811 0.01004 -3.09642 3.10663 -0.03575 -0.00270 3.13811 -0.01165 3.13170 3.12834 -0.01149 -3.13031 0.03195 0.01295 -3.10798 0.00078 -3.13869 3.14060 0.00113 0.00121 -3.14147 -3.13861 0.00188 3.14116 -0.00692 0.00129 3.13639 -0.00853 3.13742 3.09939 -0.03785 -2.94000 0.22199 0.23589 -2.88531 -0.00643 3.14023 3.13595 -0.00057 -0.00397 -3.13450 3.11710 -0.01343 -3.13950 0.00870 -0.00002 -3.13501 0.00806 -3.14079 -3.13242 0.00192 -0.00073 -3.13900 3.13642 -0.00185 0.00812 -3.13681 -3.13858 -0.00031 -0.00680 -3.14116 3.12376 -0.01060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.001405 0.000330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.245707e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 15 22 37 22 5 6 8 23 7 10 11 12 9 13 24 25 26 14 16 15 27 17 22 18 28 19 29 15 30 20 31 21 32 21 33 20 34 35 36 1.4132 1.4085 0.9949 1.2567 1.542 1.5358 1.554 1.1025 1.4503 1.4003 1.4369 1.4171 1.4539 1.4355 1.1054 1.1048 1.104 1.4334 1.4348 1.4183 1.0939 1.4222 1.4916 1.4121 1.0934 1.3963 1.0935 1.384 1.0942 1.3951 1.0964 1.4074 1.0928 1.4118 1.0958 1.4295 1.0954 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 5 5 5 6 6 8 4 4 7 4 4 11 5 5 9 4 4 4 24 24 25 7 7 14 5 5 15 6 6 17 6 6 18 7 7 19 9 9 15 1 1 10 9 9 20 11 11 21 12 12 21 13 13 20 16 16 19 17 17 18 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 37 6 8 23 8 23 23 7 10 10 11 12 12 9 13 13 24 25 26 25 26 26 14 16 16 15 27 27 17 22 22 18 28 28 19 29 29 15 30 30 10 14 14 20 31 31 21 32 32 21 33 33 20 34 34 19 35 35 18 36 36 3 11 11 107.9948 112.069 109.0261 107.4645 113.9346 106.38 107.6464 120.8346 119.8738 119.1549 122.3093 120.3719 117.2915 119.2836 122.8771 117.8393 111.167 112.1362 109.5244 108.7338 108.137 106.9778 120.0271 119.514 120.4588 119.8834 121.3842 118.7324 120.2575 121.9728 117.7405 122.1917 119.0935 118.7148 121.4315 119.6416 118.9166 118.1316 120.9903 120.878 117.2724 119.2126 123.5139 120.9265 118.6239 120.4495 121.1004 118.3939 120.5052 120.0222 119.7117 120.2654 120.4264 119.9159 119.6547 119.8572 120.2994 119.8421 119.1332 120.2034 120.6631 119.8538 112.2992 127.8368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 6 6 8 8 23 23 5 5 8 8 23 23 5 5 5 6 6 6 23 23 23 4 4 10 10 4 4 7 7 4 4 12 12 4 4 11 11 5 5 13 13 5 5 9 9 7 7 16 16 7 7 14 14 5 5 27 27 6 6 22 22 6 6 17 17 6 6 28 28 7 7 29 29 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 22 22 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 3 11 7 10 7 10 7 10 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 9 13 9 13 15 27 15 27 17 22 17 22 18 28 18 28 14 16 14 16 19 29 19 29 15 30 15 30 20 31 20 31 1 14 1 14 21 32 21 32 2 3 2 3 21 33 21 33 20 34 20 34 1 10 1 10 19 35 19 35 18 36 18 36 17 36 17 36 16 35 16 -0.2067 -179.1373 -150.8538 33.4323 82.0702 -93.6436 -34.3305 149.9556 74.1011 -103.9454 -161.509 20.4446 -43.0741 138.8794 -179.7094 58.3304 -60.2713 54.2834 -67.6768 173.7215 -63.4249 174.615 56.0132 -174.9808 5.1151 0.7634 -179.1406 175.5323 -4.5677 -0.2536 179.6463 -177.5342 4.4768 0.5693 -177.4197 177.9944 -2.0487 -0.1477 179.8091 -0.6649 179.436 179.244 -0.6551 -179.3599 1.8238 0.7347 -178.0816 0.0464 -179.8372 179.9446 0.061 0.0716 -179.991 -179.8271 0.1103 179.975 -0.3972 0.0724 179.7002 -0.4879 179.7576 177.5846 -2.1698 -168.4266 12.7479 13.536 -165.2895 -0.371 179.9251 179.672 -0.0319 -0.2223 -179.5876 178.6023 -0.7629 -179.8832 0.4958 0.0005 -179.6205 0.4578 -179.9555 -179.4785 0.1082 -0.038 -179.8465 179.7112 -0.0972 0.4623 -179.7302 -179.8355 -0.028 -0.389 -179.9776 178.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.20050319999984 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13091 0.86138 1.02283 0.90611 1.42162 1.13586 1.39288 0.48967 0.32107 0.49232 1.13230 0.85945 0.94871 0.88126 1.22968 1.15541 1.08238 0.46652 0.38073 0.29505 1.13243 0.85922 0.96821 0.85193 1.05893 1.12047 1.23837 0.29139 0.32668 0.39289 1.17419 0.81395 0.70901 0.70865 0.85915 0.94135 0.86502 0.04641 0.24377 0.05541 1.17438 0.81373 0.75532 0.37718 0.88165 0.91776 0.78989 -0.16144 -0.17509 0.10358 1.17440 0.81374 0.75670 0.40617 0.88339 0.86050 0.83969 -0.07946 -0.03499 -0.04209 1.17429 0.81371 0.74894 0.49154 0.89584 0.92235 0.81255 -0.02269 -0.07506 0.14842 1.17422 0.81425 0.72572 0.70205 0.93491 0.92438 0.86196 0.25508 0.21112 0.13733 1.17433 0.81377 0.75526 0.43284 0.90659 0.91592 0.79646 -0.18810 -0.19253 0.11296 1.17426 0.81396 0.74397 0.58058 0.91177 0.93303 0.81978 0.22957 0.16402 0.25517 1.17426 0.81383 0.75081 0.46010 0.89448 0.85957 0.88954 -0.00919 0.07425 0.02157 1.17432 0.81398 0.75154 0.53789 0.89478 0.86981 0.87752 0.05360 0.18937 0.19361 1.17434 0.81390 0.75511 0.53427 0.93108 0.91677 0.78206 0.09982 0.07755 0.23146 1.17425 0.81400 0.74304 0.58857 0.91276 0.92044 0.83026 0.25195 0.19716 0.25297 1.17441 0.81388 0.78135 0.26950 0.96665 0.70590 0.86146 -0.08117 0.02029 0.13541 1.17434 0.81398 0.75212 0.54011 0.90021 0.93513 0.79829 0.14222 0.14547 0.23881 1.17438 0.81395 0.75578 0.56015 0.88331 0.86862 0.86600 0.07493 0.15076 0.17900 1.17440 0.81406 0.75645 0.53701 0.89659 0.86727 0.85240 0.11241 0.17190 0.08847 1.17436 0.81407 0.75162 0.53651 0.90229 0.93935 0.78856 0.02762 0.17473 0.20516 1.17438 0.81410 0.75446 0.52591 0.91177 0.92847 0.78185 0.14296 0.00340 0.20856 1.17436 0.81412 0.75373 0.53373 0.90794 0.86106 0.86052 0.15939 0.06585 0.10925 1.17454 0.81370 0.80482 0.24386 0.81422 0.86976 0.79639 0.16428 0.15840 0.07775 0.49907 0.23853 0.51389 0.25471 0.51754 0.26731 0.51264 0.24647 0.51444 0.21560 0.51859 0.24237 0.51233 0.24040 0.51304 0.22159 0.51974 0.23696 0.51180 0.21522 0.51825 0.24635 0.51931 0.24481 0.51936 0.24919 0.51807 0.24197 0.46962 0.14630 -1.3668 -1.0932 -0.1626 1.7577 -111.0683 -127.4932 -123.1553 -6.0193 -2.8824 7.3009 9.5040 -6.9209 -2.5830 -6.0193 -2.8824 7.3009 -16.6149 -43.2668 -32.2905 -11.3504 18.2358 -43.6035 -13.2723 -10.0673 -25.8792 -15.8433 -4588.2708 -2300.0886 -1002.9420 -147.2932 -3.4369 -109.7545 -34.2432 34.6780 -97.8587 -1115.2464 -1026.7634 -469.4273 -37.3084 8.2778 4.2569 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 0 279.20050319999984 AuxInfo=1/0/N:8,20,19,18,21,16,12,13,17,14,10,4,9,15,6,7,11,5,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37FOO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s6;s6;s7;s9;s1s10s14;s9;s11;s12;s13;s16s19;s17s18;s2s3s11;s4;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460744 0.000000 6.102990 2.307638 0.000000 4.962789 4.423650 2.887630 0.000000 3.706637 4.647537 3.189975 1.542031 0.000000 5.120646 3.750083 3.041611 1.535817 2.552691 0.000000 4.226464 5.271956 3.485074 2.602681 1.450327 3.855685 0.000000 5.621401 5.922834 4.309907 1.553990 2.520939 2.590389 3.316568 0.000000 3.714514 6.084482 4.577981 3.926838 2.506018 5.024648 1.453911 4.561375 0.000000 2.417733 4.943050 4.080221 2.547526 1.400330 2.923808 2.458294 3.376476 2.844093 0.000000 5.519338 2.408926 2.470555 2.604340 3.298359 1.436929 4.427552 3.920992 5.498327 3.570851 0.000000 5.427333 4.836627 4.439621 2.562725 3.520992 1.417059 4.918998 2.927129 5.991711 3.532323 2.437232 0.000000 5.660954 5.603577 3.451835 3.024366 2.534614 4.422074 1.435464 3.539010 2.474607 3.791499 4.942241 5.575925 0.000000 2.412780 6.309783 5.247727 4.420098 2.880750 5.210693 2.500870 5.084360 1.433425 2.468677 5.654062 5.977401 3.791590 0.000000 1.413190 5.771536 5.002402 3.852856 2.439564 4.322219 2.813773 4.572573 2.416768 1.418276 4.806541 4.899882 4.247902 1.383959 0.000000 4.902111 7.032899 5.402461 5.096670 3.815193 6.303243 2.495556 5.619237 1.434786 4.278808 6.717202 7.333216 2.831203 2.489666 3.735317 0.000000 6.137313 2.705279 3.679472 3.902261 4.567732 2.479318 5.770653 5.051952 6.739417 4.544503 1.422227 2.803513 6.358309 6.704221 5.704651 7.999664 0.000000 6.064173 4.992832 5.208069 3.876491 4.733591 2.476750 6.155235 4.327550 7.147921 4.521428 2.829418 1.412121 6.858911 6.982319 5.789896 8.521916 2.430761 0.000000 6.467209 6.604843 4.480525 4.419466 3.809603 5.810170 2.469949 4.810128 2.844175 4.927791 6.247322 6.970166 1.396300 4.277571 5.082346 2.444479 7.655789 8.251501 0.000000 6.150190 7.267446 5.370727 5.297288 4.318759 6.632544 2.868837 5.724999 2.462170 5.129220 7.038190 7.751311 2.452538 3.768479 4.878933 1.395076 8.401192 9.003313 1.429531 0.000000 6.395589 4.108209 4.906557 4.408518 5.167966 2.873519 6.520501 5.226427 7.478129 4.957884 2.464047 2.445821 7.197872 7.308431 6.150786 8.821165 1.407439 1.411754 8.556126 9.295517 0.000000 5.873931 1.408475 1.256672 3.049443 3.445345 2.561133 4.145541 4.539220 5.163474 3.977070 1.491581 3.826842 4.436146 5.531408 4.993246 6.180841 2.494473 4.318945 5.571379 6.360164 3.802600 0.000000 5.769590 4.131287 2.213541 1.102472 2.147958 2.128183 2.709008 2.160794 4.139982 3.376108 2.748437 3.336442 2.633433 4.899299 4.560021 5.105323 4.127500 4.538605 3.972461 5.046839 4.861154 2.730184 0.000000 6.602916 6.177203 4.650461 2.208479 3.496336 2.824981 4.299313 1.105413 5.611074 4.339333 4.099570 2.932912 4.312114 6.168624 5.608567 6.622661 5.091656 4.210080 5.552014 6.603017 5.148325 4.814480 2.535611 0.000000 5.165265 6.497768 5.106806 2.220224 2.778788 2.941443 3.710244 1.104822 4.720603 3.197607 4.358772 2.863787 4.233522 4.972023 4.307697 5.866367 5.334698 4.207254 5.459973 6.177114 5.285944 5.175750 3.098813 1.796400 0.000000 5.944918 6.500672 4.610934 2.186386 2.754476 3.526880 3.046103 1.103950 4.243274 3.793355 4.744209 4.018929 2.978079 4.990855 4.772149 5.083872 5.982157 5.423838 4.079131 5.022071 6.273973 5.099503 2.461489 1.788964 1.775283 0.000000 2.608656 4.918440 4.434613 2.769065 2.180177 2.594350 3.464992 3.527740 3.936854 1.093946 3.261158 2.838488 4.705780 3.435135 2.167928 5.371630 3.964857 3.637432 5.924585 6.207622 4.135661 4.034427 3.727584 4.328832 3.186805 4.204388 0.000000 5.531217 5.832793 5.151801 2.750472 3.673561 2.170316 5.010942 2.515163 6.055822 3.694470 3.432633 1.093380 5.653028 6.047942 5.006318 7.371479 3.896728 2.161754 7.017173 7.783180 3.427457 4.722333 3.638280 2.489711 2.154459 3.592938 3.062702 0.000000 6.299819 5.353835 3.080085 2.661714 2.776706 4.028574 2.192914 3.110836 3.471123 4.164616 4.563999 5.186155 1.093480 4.685441 4.909899 3.924221 5.979557 6.462458 2.149861 3.436820 6.804020 4.100580 1.977533 3.654701 4.017252 2.606215 4.908427 5.285267 0.000000 2.651596 7.145966 6.208513 5.513486 3.974657 6.266473 3.499686 6.131750 2.206128 3.456318 6.652832 6.986134 4.677921 1.094159 2.160280 2.740458 7.636319 7.931787 4.928249 4.130808 8.228754 6.485157 5.980183 7.225127 5.955951 5.990095 4.324917 7.039638 5.643718 0.000000 5.014389 7.788288 6.334308 6.062510 4.686698 7.195482 3.482086 6.575188 2.183564 4.906135 7.572855 8.171916 3.927576 2.700515 4.075260 1.096410 8.792379 9.312350 3.444176 2.167641 9.594640 7.042689 6.143531 7.610792 6.713629 6.059822 5.972792 8.199903 5.020571 2.491019 0.000000 6.710657 2.281497 3.901008 4.768544 5.317181 3.458023 6.394498 6.022630 7.290174 5.290309 2.166774 3.896081 6.932781 7.252479 6.323959 8.481010 1.092750 3.427621 8.151754 8.864515 2.176327 2.660800 4.841451 6.069446 6.366029 6.894466 4.786065 4.989372 6.574233 8.127790 9.238026 0.000000 6.593241 6.056365 6.287813 4.736997 5.575662 3.459987 7.011392 4.919899 7.959860 5.259166 3.925108 2.174549 7.744382 7.711105 6.464530 9.350760 3.428197 1.095773 9.137166 9.869678 2.180167 5.414611 5.465251 4.718031 4.623242 6.020337 4.300212 2.480551 7.351514 8.622209 10.112101 4.341507 0.000000 7.546567 7.101744 4.902351 5.048829 4.694253 6.435040 3.459737 5.334236 3.939495 5.905169 6.837790 7.607585 2.162209 5.372849 6.153114 3.432321 8.247975 8.890408 1.095395 2.189286 9.178014 6.085065 4.429154 5.916715 6.094711 4.531092 6.856706 7.649590 2.471385 6.005601 4.344808 8.711201 9.781296 0.000000 7.063603 8.166566 6.286446 6.363660 5.414252 7.708647 3.964276 6.736572 3.456586 6.198870 8.079655 8.837436 3.439883 4.652899 5.855165 2.165293 9.441202 10.092837 2.191408 1.095505 10.367722 7.324385 6.056369 7.579850 7.195947 5.966032 7.283202 8.856254 4.332043 4.831446 2.503418 9.863830 10.961629 2.516658 0.000000 7.129455 4.719019 5.835137 5.503310 6.224118 3.968390 7.575352 6.286670 8.481650 5.918321 3.454656 3.442287 8.272427 8.230840 7.032839 9.830889 2.174873 2.183662 9.621210 10.338862 1.094875 4.668780 5.937230 6.158256 6.296811 7.346862 5.039534 4.334563 7.879600 9.103469 10.569990 2.512944 2.522410 10.241262 11.407211 0.000000 6.909686 0.994901 2.345795 4.921184 5.027490 4.496257 5.393803 6.429833 6.130625 5.442801 3.258502 5.688493 5.568890 6.479001 6.140483 6.905766 3.690680 5.946388 6.401218 7.033359 5.096464 1.959447 4.465629 6.719040 7.085430 6.872908 5.583913 6.638157 5.360926 7.259568 7.639214 3.229361 7.020304 6.821009 7.846452 5.699260 0.000000 0.4340788 0.2026445 0.1808036 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 68403 LenC2= 11804 LenP2D= 38208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -981.716999125237 -981.763103915001 -0.046104789764 -981.965356157448 -0.202252242447 -981.073515130133 0.891841027315 -981.983550600969 -0.910035470836 -982.074614642897 -0.091064041928 -982.076310713838 -0.001696070941 -982.076634741686 -0.000324027848 -982.076698506321 -0.000063764635 -982.076702988255 -0.000004481934 -982.076844480786 -0.000141492531 -982.076850603542 -0.000006122756 -982.076847974728 0.000002628814 -982.076850918729 -0.000002944001 -982.076851017424 -0.000000098695 -982.076851018442 -0.000000001018 -982.076851018697 -0.000000000255 -982.076851018722 -0.000000000025 -982.076851018731 -0.000000000009 -982.076851019 19 9.783443464850e+02 -5.747192401671e+03 2.059504328825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. -5.37733179e-01 -4.30088528e-01 -6.39900667e-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 9 8 8 6 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 -0.008798277 0.059316487 -0.008944756 -0.009967341 0.000098155 -0.029160461 0.040512880 -0.035364912 0.041874943 0.003867156 -0.022209192 0.003659641 0.003058455 -0.015585716 -0.000167245 0.003170102 -0.003208665 0.009548870 -0.008192684 -0.007593404 0.005304128 0.000333310 0.000967501 0.007234301 0.012310789 0.010191440 -0.007257645 0.004856553 0.009792370 -0.003566231 0.000487422 -0.001209335 -0.002375133 0.003171436 0.003597452 0.004630984 -0.018956187 0.001731419 0.009513215 0.008839006 -0.012291644 -0.001093527 -0.003756227 -0.038218838 0.010335865 -0.002492996 0.015053714 -0.002096230 -0.003433470 -0.006848974 -0.010360388 -0.007778986 0.008722606 0.002602237 0.013052990 -0.008794017 -0.003283666 0.005494421 -0.015860787 0.000934100 -0.008553552 0.002673455 -0.003940154 -0.028571154 0.020442928 -0.028392829 -0.007716487 0.023069708 0.000523589 -0.004622910 -0.002967822 0.002365186 0.000041868 0.005366437 0.001116310 0.004149060 -0.000871484 0.000643231 -0.001425108 0.002741703 -0.000685842 -0.000446212 0.000834542 0.002208783 0.007747138 -0.000339284 -0.002676578 0.001423427 0.004493740 -0.001557930 0.003765966 0.002671653 -0.002121234 0.000764551 0.000205727 0.000995255 -0.001870467 0.002595623 0.001141464 -0.000493945 -0.004424779 0.000978713 0.004186935 -0.001079805 -0.001566836 -0.003762705 0.000377075 -0.001939724 -0.000394758 0.001924920 0.005575593 0.059316487 0.012470341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.095156370988 -982.095169531253 -0.000013160266 -982.095169413849 0.000000117405 -982.095169581352 -0.000000167503 -982.095169602382 -0.000000021031 -982.095169608868 -0.000000006486 -982.095169609052 -0.000000000185 -982.095169609115 -0.000000000062 -982.095169609106 0.000000000009 -982.095169609 9 9.772234384069e+02 -5.699624984133e+03 2.036476987728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.265996 -18.811554 -18.769248 -10.042853 -9.983627 -9.937985 -9.937666 -9.926789 -9.925381 -9.923489 -9.922270 -9.920291 -9.919393 -9.919327 -9.917549 -9.909916 -9.909861 -9.908213 -9.907113 -9.906164 -9.905299 -9.892706 -1.093263 -1.018916 -0.936622 -0.806042 -0.796404 -0.754829 -0.737029 -0.710180 -0.699350 -0.675123 -0.668241 -0.650657 -0.611032 -0.591046 -0.568973 -0.556807 -0.550695 -0.538531 -0.512893 -0.482994 -0.473763 -0.467554 -0.457248 -0.441532 -0.422499 -0.419742 -0.414250 -0.408080 -0.401358 -0.397289 -0.392848 -0.388316 -0.385060 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0.560940 0.575998 0.585323 0.590415 0.605397 0.611473 0.621703 0.634537 0.636854 0.641586 0.657687 0.666923 0.671981 0.695388 0.709581 0.727580 0.738008 0.753341 0.765094 0.792596 0.804069 0.824561 0.831014 0.866027 0.876812 0.899903 0.905297 0.910359 0.924995 0.934268 0.940729 0.949504 0.964245 0.970670 0.993785 0.999913 1.002372 1.019442 1.024786 1.030516 1.043044 1.050324 1.094485 1.111219 1.127210 1.136468 1.150872 1.158042 1.186353 1.193673 1.212128 1.228407 1.262502 1.275897 1.306096 1.329051 1.339635 1.377631 1.421638 1.444224 1.495096 1.515017 1.629924 1.756336 1.940673 22.258085 22.355838 22.455506 22.489137 22.556480 22.566882 22.574933 22.577450 22.626003 22.637714 22.665329 22.673758 22.693727 22.710341 22.720499 22.738143 22.768995 22.773524 22.803378 41.463707 41.558073 52.999235 37.167992 29.116142 29.116516 15.956121 15.956603 15.954648 15.953619 15.954546 15.955313 15.953738 15.953929 15.955414 15.956474 15.953287 15.953808 15.952481 15.952875 15.955437 15.954438 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57.402166 57.404542 57.406501 57.389718 57.400720 57.390660 57.384443 57.381435 105.852635 105.840419 135.434741 9.772234384069D+02 PT7231.200S 2018-02-15T19:44:34.000+01:00 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 F O O C 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 -0.174650 -0.431501 -0.240521 -0.416916 0.523039 0.421957 0.090106 -0.741016 0.472494 -0.626088 0.070793 -0.356434 -0.316373 -0.685408 0.352300 -0.440678 -0.326876 -0.270947 -0.314262 -0.245880 -0.239956 0.082269 0.262396 0.231404 0.215153 0.240891 0.269958 0.239037 0.247274 0.265371 0.243301 0.272977 0.235399 0.235888 0.231453 0.239963 0.384084 0.00000 -9.93799 -9.93767 -9.92679 -9.92538 -9.92349 -9.92227 -9.92029 -9.91939 -9.91933 -9.91755 -9.90992 -9.90986 -9.90821 -9.90711 -9.90616 -9.90530 -9.89271 -1.09326 -1.01892 -0.93662 -0.80604 -0.79640 -0.75483 -0.73703 -0.71018 -0.69935 -0.67512 -0.66824 -0.65066 -0.61103 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.26600 -18.81155 -18.76925 -10.04285 -9.98363 -9.93799 -9.93767 -9.92679 -9.92538 -9.92349 -9.92227 -9.92029 -9.91939 -9.91933 -9.91755 -9.90992 -9.90986 -9.90821 -9.90711 -9.90616 -9.90530 -9.89271 -1.09326 -1.01892 -0.93662 -0.80604 -0.79640 -0.75483 -0.73703 -0.71018 -0.69935 -0.67512 -0.66824 -0.65066 -0.61103 -0.59105 -0.56897 -0.55681 -0.55069 -0.53853 -0.51289 -0.48299 -0.47376 -0.46755 -0.45725 -0.44153 -0.42250 -0.41974 -0.41425 -0.40808 -0.40136 -0.39729 -0.39285 -0.38832 -0.38506 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02509 0.91744 1.40905 1.15196 1.35560 0.49467 0.37866 0.48599 1.13236 0.85938 0.95251 0.89381 1.21521 1.18141 1.04823 0.45139 0.41763 0.28840 1.13252 0.85914 0.97261 0.87125 1.04101 1.09133 1.24569 0.25687 0.34559 0.43383 1.17424 0.81396 0.71360 0.69304 0.84514 0.94416 0.86043 0.05065 0.20005 0.03759 1.17442 0.81376 0.75398 0.42298 0.88827 0.88055 0.79528 -0.16287 -0.08084 0.10821 1.17444 0.81375 0.75409 0.45262 0.88810 0.81168 0.85954 -0.09145 0.06479 -0.11857 1.17433 0.81373 0.74821 0.51103 0.89936 0.89620 0.81430 -0.09653 -0.05289 0.13181 1.17424 0.81424 0.72215 0.72525 0.93089 0.92183 0.85321 0.25454 0.21989 0.14003 1.17436 0.81380 0.75412 0.45324 0.91306 0.88726 0.80230 -0.20521 -0.12975 0.08964 1.17430 0.81397 0.74506 0.59008 0.92873 0.90045 0.81800 0.21086 0.16763 0.22063 1.17431 0.81384 0.74731 0.50129 0.89502 0.83616 0.88443 -0.04746 0.13478 -0.00487 1.17436 0.81400 0.75076 0.56064 0.89485 0.82638 0.90279 0.03980 0.19207 0.22250 1.17436 0.81396 0.75367 0.54989 0.93120 0.89134 0.79417 0.09226 0.10690 0.23895 1.17429 0.81401 0.74386 0.59782 0.91650 0.89990 0.83110 0.24383 0.18802 0.24345 1.17452 0.81390 0.77756 0.33260 0.96106 0.70285 0.82546 -0.11504 0.04137 0.13890 1.17437 0.81400 0.75182 0.55832 0.90674 0.90352 0.80474 0.11550 0.16358 0.24031 1.17440 0.81395 0.75548 0.57846 0.88445 0.81522 0.90412 0.07652 0.15846 0.16936 1.17443 0.81408 0.75710 0.54478 0.89754 0.82013 0.87980 0.09501 0.19751 0.07332 1.17440 0.81409 0.75198 0.54423 0.90816 0.90758 0.79330 0.00819 0.17387 0.20834 1.17441 0.81413 0.75440 0.53569 0.92482 0.89271 0.78766 0.13818 0.04052 0.18270 1.17440 0.81413 0.75337 0.54878 0.91248 0.82308 0.87647 0.14963 0.13632 0.04556 1.17464 0.81372 0.80239 0.28519 0.82161 0.82059 0.79304 0.14279 0.16874 0.09817 0.50953 0.22409 0.51046 0.26267 0.51188 0.26960 0.51116 0.24103 0.51006 0.21381 0.51719 0.23089 0.51820 0.24497 0.50980 0.22701 0.51614 0.24303 0.51157 0.20688 0.51547 0.25136 0.51624 0.25589 0.51607 0.25452 0.51496 0.24844 0.47187 0.14313 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 F O O C 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 -0.210772 -0.440328 -0.249845 -0.332864 0.406256 0.391011 0.160426 -0.756275 0.447174 -0.569712 0.065179 -0.378158 -0.346706 -0.652782 0.346837 -0.432899 -0.330425 -0.253705 -0.284157 -0.245226 -0.234212 0.079113 0.266380 0.226872 0.218515 0.247810 0.276123 0.251918 0.236825 0.263188 0.240837 0.281548 0.233171 0.227870 0.229410 0.236605 0.384999 0.00000 -5.35972049e-01 -5.14991277e-01 3.89030459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3623 -1.3090 0.9888 2.1324 -107.9650 -130.4415 -121.3173 -5.7592 -1.9878 5.5391 11.9429 -10.5335 -1.4094 -5.7592 -1.9878 5.5391 -0.7404 -39.9498 -20.8608 -5.3198 19.7569 -21.5248 -17.4899 -19.1273 3.1406 -24.4124 -4980.8483 -1880.6313 -1186.3064 -109.1766 -104.4247 22.5008 67.6208 -62.8796 79.7612 -1149.0059 -1163.4675 -441.4191 -17.1448 9.3058 36.4018 0 -982.0951696 4.921E-9 1.712E-5 8.8792732,-7.8314207,-1.0478525,-4.2818552,-1.4778538,4.1182174 C01 [X(C19H15F1O2)] -0.535972 -0.5149913 0.3890305 @ 0.000007677 0.000034677 -0.000022364 0.000018433 -0.000012019 -0.000002221 0.000024289 -0.000000777 0.000003926 -0.000020888 -0.000003996 0.000000427 0.000057271 -0.000037714 0.000008549 -0.000011398 0.000004591 -0.000003063 -0.000046878 0.000015490 0.000002220 0.000013053 0.000008820 -0.000009916 0.000019690 0.000018852 -0.000017197 -0.000011658 0.000065133 -0.000030365 0.000037851 -0.000006756 -0.000001273 -0.000014740 0.000019966 0.000011635 0.000024837 -0.000029734 -0.000000493 0.000018654 -0.000011870 0.000001532 -0.000023951 -0.000062776 0.000036777 0.000002217 -0.000020389 0.000006988 -0.000026214 0.000016791 -0.000003629 0.000012818 0.000007820 0.000003174 -0.000023984 -0.000011555 0.000010151 0.000001967 0.000010960 -0.000007007 0.000004427 -0.000007294 -0.000006009 -0.000034787 0.000004303 0.000009503 -0.000004835 0.000004266 0.000000460 -0.000003687 0.000001543 0.000004792 0.000000037 -0.000001316 0.000002183 -0.000000381 -0.000000629 0.000002422 0.000005490 -0.000012639 0.000001901 0.000003636 -0.000001744 -0.000002225 -0.000012775 0.000000840 -0.000001464 -0.000003063 -0.000001164 -0.000002998 0.000002145 -0.000007008 -0.000002290 -0.000002582 0.000005778 0.000007543 -0.000003837 0.000004200 -0.000001551 -0.000001813 -0.000002576 0.000002139 0.000000484 -0.000006323 0.000000200 0.000000169 0.000011819 0.000001127 -0.000007673 0.000002426 -0.000003588 279.20050319999984 AuxInfo=1/0/N:8,20,19,18,21,16,12,13,17,14,10,4,9,15,6,7,11,5,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37FOO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s6;s6;s7;s9;s1s10s14;s9;s11;s12;s13;s16s19;s17s18;s2s3s11;s4;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000252715 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H15FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.20050319999984 0 1 AuxInfo=1/0/N:8,20,19,18,21,16,12,13,17,14,10,4,9,15,6,7,11,5,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37FOO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s6;s6;s7;s9;s1s10s14;s9;s11;s12;s13;s16s19;s17s18;s2s3s11;s4;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23346.inp" -scrdir="/scratch/" chk=000252715-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 000252715 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 19 16 16 12 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 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 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 0 0 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 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| 0.000101 0.000025 0.023497 0.008495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.152085e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1703.8293829705 250 588 250 77 77 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 37 37 37 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 0 279.20050319999984 AuxInfo=1/0/N:8,20,19,18,21,16,12,13,17,14,10,4,9,15,6,7,11,5,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37FOO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s6;s6;s7;s9;s1s10s14;s9;s11;s12;s13;s16s19;s17s18;s2s3s11;s4;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460744 0.000000 6.102990 2.307638 0.000000 4.962788 4.423650 2.887630 0.000000 3.706637 4.647537 3.189975 1.542031 0.000000 5.120647 3.750083 3.041611 1.535818 2.552691 0.000000 4.226465 5.271956 3.485074 2.602680 1.450328 3.855685 0.000000 5.621402 5.922834 4.309907 1.553991 2.520939 2.590389 3.316568 0.000000 3.714514 6.084482 4.577981 3.926837 2.506017 5.024648 1.453911 4.561375 0.000000 2.417734 4.943050 4.080221 2.547525 1.400329 2.923807 2.458293 3.376476 2.844092 0.000000 5.519339 2.408926 2.470555 2.604340 3.298359 1.436929 4.427552 3.920993 5.498327 3.570851 0.000000 5.427333 4.836627 4.439621 2.562725 3.520992 1.417059 4.918998 2.927129 5.991711 3.532322 2.437232 0.000000 5.660955 5.603577 3.451835 3.024365 2.534615 4.422074 1.435464 3.539011 2.474607 3.791498 4.942241 5.575924 0.000000 2.412781 6.309783 5.247727 4.420098 2.880750 5.210693 2.500869 5.084361 1.433425 2.468677 5.654062 5.977401 3.791590 0.000000 1.413191 5.771535 5.002401 3.852855 2.439564 4.322218 2.813772 4.572574 2.416768 1.418275 4.806541 4.899882 4.247902 1.383959 0.000000 4.902111 7.032899 5.402461 5.096670 3.815193 6.303243 2.495556 5.619237 1.434786 4.278807 6.717202 7.333216 2.831203 2.489666 3.735316 0.000000 6.137313 2.705278 3.679472 3.902262 4.567733 2.479318 5.770654 5.051952 6.739417 4.544503 1.422227 2.803513 6.358309 6.704221 5.704650 7.999664 0.000000 6.064173 4.992832 5.208069 3.876491 4.733591 2.476749 6.155236 4.327550 7.147920 4.521428 2.829418 1.412122 6.858911 6.982319 5.789896 8.521916 2.430761 0.000000 6.467209 6.604843 4.480525 4.419466 3.809603 5.810170 2.469948 4.810129 2.844175 4.927791 6.247322 6.970166 1.396300 4.277571 5.082346 2.444479 7.655789 8.251501 0.000000 6.150191 7.267446 5.370728 5.297288 4.318759 6.632544 2.868837 5.725000 2.462170 5.129220 7.038190 7.751311 2.452538 3.768479 4.878933 1.395076 8.401193 9.003313 1.429531 0.000000 6.395589 4.108209 4.906557 4.408518 5.167966 2.873519 6.520501 5.226427 7.478129 4.957884 2.464047 2.445821 7.197872 7.308431 6.150785 8.821164 1.407439 1.411754 8.556126 9.295517 0.000000 5.873931 1.408475 1.256672 3.049443 3.445345 2.561133 4.145542 4.539220 5.163474 3.977070 1.491581 3.826842 4.436146 5.531409 4.993246 6.180841 2.494473 4.318945 5.571379 6.360164 3.802600 0.000000 5.769590 4.131286 2.213541 1.102471 2.147957 2.128183 2.709008 2.160794 4.139981 3.376107 2.748437 3.336441 2.633433 4.899299 4.560020 5.105323 4.127500 4.538605 3.972461 5.046839 4.861154 2.730184 0.000000 6.602917 6.177203 4.650461 2.208479 3.496336 2.824981 4.299313 1.105412 5.611074 4.339332 4.099570 2.932911 4.312115 6.168625 5.608567 6.622661 5.091656 4.210079 5.552015 6.603018 5.148324 4.814480 2.535611 0.000000 5.165265 6.497768 5.106806 2.220224 2.778788 2.941443 3.710244 1.104822 4.720603 3.197606 4.358772 2.863787 4.233522 4.972023 4.307697 5.866367 5.334699 4.207254 5.459973 6.177113 5.285944 5.175750 3.098813 1.796400 0.000000 5.944918 6.500672 4.610934 2.186385 2.754476 3.526879 3.046103 1.103950 4.243273 3.793354 4.744208 4.018928 2.978079 4.990855 4.772149 5.083872 5.982157 5.423838 4.079132 5.022071 6.273972 5.099503 2.461489 1.788964 1.775282 0.000000 2.608656 4.918440 4.434613 2.769065 2.180177 2.594350 3.464992 3.527741 3.936854 1.093946 3.261159 2.838488 4.705781 3.435135 2.167927 5.371630 3.964857 3.637433 5.924585 6.207622 4.135662 4.034427 3.727584 4.328832 3.186806 4.204388 0.000000 5.531217 5.832793 5.151801 2.750472 3.673560 2.170316 5.010941 2.515162 6.055821 3.694470 3.432633 1.093380 5.653028 6.047942 5.006317 7.371478 3.896728 2.161755 7.017173 7.783179 3.427457 4.722333 3.638280 2.489711 2.154459 3.592937 3.062702 0.000000 6.299819 5.353835 3.080085 2.661714 2.776705 4.028574 2.192913 3.110836 3.471123 4.164615 4.563998 5.186154 1.093480 4.685441 4.909898 3.924221 5.979557 6.462458 2.149861 3.436820 6.804020 4.100580 1.977533 3.654701 4.017251 2.606215 4.908427 5.285266 0.000000 2.651596 7.145966 6.208514 5.513486 3.974657 6.266474 3.499687 6.131752 2.206129 3.456319 6.652833 6.986134 4.677921 1.094159 2.160281 2.740458 7.636320 7.931788 4.928249 4.130808 8.228754 6.485157 5.980183 7.225127 5.955951 5.990096 4.324917 7.039638 5.643718 0.000000 5.014389 7.788287 6.334307 6.062509 4.686697 7.195482 3.482086 6.575188 2.183564 4.906134 7.572855 8.171915 3.927576 2.700515 4.075259 1.096410 8.792378 9.312350 3.444176 2.167640 9.594639 7.042689 6.143530 7.610792 6.713628 6.059822 5.972792 8.199902 5.020571 2.491018 0.000000 6.710658 2.281497 3.901008 4.768544 5.317182 3.458024 6.394498 6.022631 7.290175 5.290309 2.166775 3.896081 6.932781 7.252480 6.323959 8.481010 1.092751 3.427622 8.151754 8.864516 2.176327 2.660799 4.841452 6.069446 6.366030 6.894466 4.786066 4.989372 6.574233 8.127790 9.238026 0.000000 6.593241 6.056365 6.287813 4.736997 5.575662 3.459987 7.011392 4.919899 7.959859 5.259166 3.925109 2.174550 7.744382 7.711105 6.464530 9.350760 3.428198 1.095774 9.137166 9.869679 2.180167 5.414611 5.465252 4.718030 4.623242 6.020337 4.300212 2.480551 7.351514 8.622210 10.112101 4.341508 0.000000 7.546567 7.101744 4.902351 5.048829 4.694253 6.435040 3.459738 5.334236 3.939496 5.905169 6.837790 7.607585 2.162210 5.372849 6.153114 3.432321 8.247975 8.890409 1.095395 2.189287 9.178014 6.085065 4.429154 5.916716 6.094711 4.531093 6.856706 7.649589 2.471386 6.005601 4.344809 8.711201 9.781297 0.000000 7.063604 8.166566 6.286446 6.363659 5.414252 7.708647 3.964275 6.736573 3.456586 6.198870 8.079655 8.837435 3.439883 4.652899 5.855165 2.165294 9.441202 10.092836 2.191408 1.095505 10.367722 7.324385 6.056369 7.579850 7.195947 5.966032 7.283202 8.856253 4.332043 4.831446 2.503419 9.863830 10.961629 2.516657 0.000000 7.129455 4.719019 5.835137 5.503310 6.224118 3.968390 7.575352 6.286670 8.481650 5.918321 3.454656 3.442287 8.272427 8.230840 7.032838 9.830889 2.174873 2.183661 9.621210 10.338862 1.094875 4.668780 5.937229 6.158256 6.296810 7.346861 5.039534 4.334563 7.879600 9.103469 10.569990 2.512944 2.522410 10.241262 11.407211 0.000000 6.909687 0.994901 2.345795 4.921184 5.027491 4.496258 5.393804 6.429834 6.130625 5.442801 3.258502 5.688493 5.568890 6.479001 6.140482 6.905767 3.690680 5.946389 6.401218 7.033360 5.096464 1.959447 4.465629 6.719041 7.085430 6.872908 5.583914 6.638157 5.360926 7.259569 7.639213 3.229361 7.020305 6.821009 7.846452 5.699260 0.000000 C19H15FO2 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 0 279.20050319999984 AuxInfo=1/0/N:8,20,19,18,21,16,12,13,17,14,10,4,9,15,6,7,11,5,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37FOO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s6;s6;s7;s9;s1s10s14;s9;s11;s12;s13;s16s19;s17s18;s2s3s11;s4;s8;s8;s8;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340788 0.2026445 0.1808036 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= 68403 LenC2= 11804 LenP2D= 38208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -981.749483086320 -981.745597922839 0.003885163480 -981.946067054757 -0.200469131918 -981.295821073008 0.650245981749 -982.038846065307 -0.743024992299 -982.090704243901 -0.051858178595 -982.094814769120 -0.004110525219 -982.094967905552 -0.000153136431 -982.095021583774 -0.000053678223 -982.095030926057 -0.000009342282 -982.095142603812 -0.000111677756 -982.095150976367 -0.000008372555 -982.095147384336 0.000003592032 -982.095151295326 -0.000003910990 -982.095151465015 -0.000000169689 -982.095151466129 -0.000000001114 -982.095151466203 -0.000000000075 -982.095151466269 -0.000000000065 -982.095151466263 0.000000000005 -982.095151466 19 9.772235712553e+02 -5.699625264750e+03 2.036477159058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652560 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= 800000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.21D+02 1.03D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.63D+02 2.17D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.15D-01 8.60D-02. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.78D-04 1.48D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 8.24D-08 2.13D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 7.76D-12 4.20D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.51D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.896 -45.623 195.770 -6.517 -4.814 162.014 523.521 -132.242 431.883 -8.480 -31.037 312.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5469S 2018-02-15T20:07:32.000+01:00 -24.26600 -18.81155 -18.76925 -10.04285 -9.98362 -9.93798 -9.93766 -9.92679 -9.92538 -9.92349 -9.92227 -9.92029 -9.91939 -9.91933 -9.91755 -9.90991 -9.90986 -9.90821 -9.90711 -9.90616 -9.90530 -9.89270 -1.09326 -1.01892 -0.93662 -0.80604 -0.79640 -0.75482 -0.73703 -0.71018 -0.69935 -0.67512 -0.66824 -0.65066 -0.61103 -0.59104 -0.56897 -0.55681 -0.55069 -0.53853 -0.51289 -0.48299 -0.47376 -0.46755 -0.45724 -0.44153 -0.42250 -0.41974 -0.41425 -0.40808 -0.40136 -0.39729 -0.39285 -0.38832 -0.38506 -0.38204 -0.36745 -0.36023 -0.35007 -0.34390 -0.33955 -0.33635 -0.33510 -0.32750 -0.31871 -0.31216 -0.30640 -0.30057 -0.28843 -0.28146 -0.27778 -0.25265 -0.24508 -0.23762 -0.23219 -0.21992 -0.19370 -0.09569 -0.07246 -0.05218 -0.04019 -0.01131 -0.00726 0.03809 0.04792 0.05524 0.08377 0.08743 0.09115 0.10628 0.11733 0.11911 0.12594 0.12727 0.12920 0.13228 0.13593 0.14463 0.14854 0.15006 0.15467 0.15756 0.16886 0.18263 0.18601 0.19473 0.20489 0.20767 0.21320 0.22103 0.22428 0.23176 0.23536 0.24071 0.25051 0.25386 0.26868 0.27517 0.27862 0.28352 0.28406 0.29448 0.30531 0.31206 0.31437 0.32032 0.33199 0.33361 0.33808 0.34022 0.34755 0.35634 0.35736 0.36332 0.36697 0.37034 0.37247 0.37816 0.37899 0.38766 0.39253 0.39403 0.39838 0.40575 0.40987 0.41430 0.41653 0.42351 0.43508 0.43720 0.44561 0.44716 0.45726 0.46119 0.47899 0.48482 0.49481 0.50274 0.50764 0.52250 0.53507 0.55195 0.55759 0.56094 0.57601 0.58533 0.59042 0.60540 0.61148 0.62171 0.63454 0.63686 0.64159 0.65769 0.66692 0.67198 0.69539 0.70958 0.72757 0.73801 0.75335 0.76509 0.79260 0.80406 0.82456 0.83100 0.86602 0.87682 0.89990 0.90530 0.91036 0.92500 0.93427 0.94074 0.94950 0.96425 0.97068 0.99379 0.99992 1.00237 1.01945 1.02479 1.03052 1.04305 1.05031 1.09448 1.11123 1.12721 1.13647 1.15087 1.15804 1.18636 1.19367 1.21213 1.22839 1.26250 1.27589 1.30609 1.32905 1.33964 1.37764 1.42164 1.44421 1.49509 1.51503 1.62992 1.75633 1.94067 22.25809 22.35584 22.45551 22.48914 22.55648 22.56688 22.57494 22.57745 22.62601 22.63772 22.66533 22.67376 22.69373 22.71034 22.72050 22.73814 22.76900 22.77353 22.80338 41.46371 41.55807 52.99924 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 F O O C 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 -0.210776 -0.440333 -0.249848 -0.332879 0.406324 0.391041 0.160356 -0.756269 0.447149 -0.569705 0.065129 -0.378147 -0.346638 -0.652753 0.346823 -0.432872 -0.330395 -0.253720 -0.284152 -0.245231 -0.234221 0.079122 0.266397 0.226870 0.218510 0.247809 0.276126 0.251909 0.236787 0.263170 0.240831 0.281535 0.233178 0.227859 0.229408 0.236606 0.384999 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 F O O C C C C C C C C C C C C C C C C C C C -0.210776 -0.055334 -0.249848 -0.066482 0.406324 0.391041 0.160356 -0.063079 0.447149 -0.293579 0.065129 -0.126238 -0.109851 -0.389582 0.346823 -0.192041 -0.048861 -0.020542 -0.056293 -0.015822 0.002384 0.079122 0.00000 -5.14757562e-01 -5.16022693e-01 4.15396172e-01 2.77895534e+02 -4.56230280e+01 1.95770499e+02 -6.51735352e+00 -4.81430534e+00 1.62013715e+02 -6.8427 -2.8143 -0.0011 -0.0010 -0.0005 8.8028 22.5923 28.6076 45.4194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2140 28.4717 45.4162 58.9450 95.6531 119.8295 131.1572 156.9091 180.2809 199.8033 231.6885 262.8364 270.7882 295.2634 301.8196 311.8584 371.6885 384.9506 414.1365 421.1757 446.3312 466.5794 489.6573 521.1740 522.5387 527.4532 581.1165 591.3464 603.4529 606.9431 628.1462 631.4598 657.0036 694.4697 720.5653 737.1661 757.4159 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