Gaussian 09 GINC-KIMIK2032 CBGUSER 000285943 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,7,8,5,6,4,3,9,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:37OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1s2s6;s5;s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22553.inp" -scrdir="/scratch/" chk=000285943.chk nprocshared=4 mem=7GB #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 000285943 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 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 9 9 4 5 7 8 6 10 9 11 12 14 13 15 16 24 17 25 18 26 19 27 20 28 21 29 17 30 31 22 32 23 33 22 34 23 35 36 37 1.4185 1.4343 1.1938 1.3428 1.4756 1.4817 1.4812 1.4222 1.3849 1.4821 1.3836 1.4028 1.4028 1.4031 1.4031 1.4092 1.0909 1.4085 1.0906 1.3975 1.0879 1.3973 1.0888 1.3975 1.0879 1.3974 1.0888 1.3952 1.0916 1.0901 1.3987 1.0887 1.3988 1.0892 1.3987 1.0887 1.3988 1.0892 1.0881 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 7 3 3 6 5 5 9 4 4 12 4 4 13 1 1 2 5 5 16 6 6 17 7 7 18 8 8 19 7 7 20 8 8 21 10 10 17 11 11 16 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 9 4 5 5 7 8 8 6 10 10 9 11 11 12 14 14 13 15 15 2 6 6 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 17 30 30 16 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 109.6714 119.1888 107.7737 133.0375 122.7484 121.7113 115.5403 107.6684 131.7712 120.5604 108.1681 121.5829 130.249 119.8782 119.8772 120.2401 119.9256 119.926 120.145 117.8578 106.7184 135.4238 117.9004 121.4006 120.699 117.7344 121.1914 121.0742 119.6676 120.0711 120.2595 119.7309 119.9695 120.2986 119.6677 120.0708 120.2597 119.7309 119.9694 120.2986 121.3908 118.9417 119.6675 120.8311 119.2653 119.9036 120.2243 119.8049 119.9704 120.2089 119.815 119.9756 120.2243 119.805 119.9704 120.209 119.8148 119.9757 119.9756 120.012 120.0119 119.9748 120.0122 120.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 1 1 5 5 1 1 4 4 3 3 8 8 3 3 7 7 3 3 10 10 3 3 6 6 5 5 11 11 5 5 9 9 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 10 10 30 30 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 9 9 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 5 2 6 7 8 7 8 6 10 6 10 12 14 12 14 13 15 13 15 9 11 9 11 16 24 16 24 1 2 1 2 17 25 17 25 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 17 30 17 30 16 31 16 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 11 31 11 31 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 179.9998 0.002 179.9984 -0.0016 -0.0035 179.995 179.9937 -0.0079 -0.0016 179.9959 -179.999 -0.0015 -90.33 90.441 89.6715 -89.5575 -90.2654 90.4084 89.7331 -89.5931 0.0006 179.9992 -179.9972 0.0014 -179.9983 0.0015 -0.0011 179.9988 0.0006 -179.9995 -179.9978 0.0021 -0.0006 179.9995 179.9976 -0.0022 -179.0978 1.3884 0.1283 -179.3855 179.0983 -1.3852 -0.1279 179.3887 -179.5335 0.0912 -0.2089 179.4159 179.5342 -0.0904 0.2095 -179.415 0.0001 180.0 -179.9997 0.0001 -0.0004 -180.0 179.9995 -0.0001 0.012 -179.775 179.5248 -0.2622 0.025 179.7768 -179.5985 0.1532 -0.0128 179.775 -179.5284 0.2594 -0.0263 -179.778 179.597 -0.1547 0.0006 -179.9998 -179.9992 0.0004 -0.1521 -179.9057 179.6345 -0.1191 0.1577 179.8308 -179.5937 0.0795 0.1525 179.9062 -179.6349 0.1187 -0.157 -179.8302 179.5943 -0.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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= 13861 NPrTT= 72156 LenC2= 12261 LenP2D= 39494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00448 0.01162 0.01354 0.01421 0.01705 0.01741 0.01812 0.01896 0.01920 0.02005 0.02053 0.02060 0.02074 0.02080 0.02088 0.02097 0.02102 0.02105 0.02107 0.02113 0.02117 0.02129 0.02138 0.02146 0.02155 0.02161 0.02178 0.02214 0.02257 0.02536 0.02832 0.03158 0.04809 0.12299 0.15376 0.15602 0.15790 0.15830 0.15927 0.15939 0.15995 0.16000 0.16004 0.16012 0.16018 0.16023 0.16176 0.17766 0.19425 0.20170 0.21222 0.21951 0.22014 0.22066 0.22279 0.22482 0.23138 0.23873 0.24133 0.25085 0.26542 0.27865 0.28751 0.29395 0.30863 0.32851 0.33502 0.34627 0.34690 0.34768 0.34801 0.34900 0.34903 0.34923 0.34943 0.34961 0.34987 0.34993 0.35051 0.35254 0.35715 0.37547 0.39626 0.40242 0.41439 0.41687 0.41730 0.42940 0.43568 0.43975 0.44571 0.44937 0.45300 0.45539 0.45824 0.45977 0.46114 0.46682 0.47098 0.48207 0.51635 0.62342 0.83817 0.98950 RFO step: Lambda=-5.69729811D-08. 1 2 0.00070947 0.00000026 0.00000010 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 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 D96 2.70756 2.75351 2.34430 2.61213 2.79067 2.80592 2.84859 2.69409 2.67942 2.78079 2.66073 2.70555 2.70352 2.68110 2.68103 2.66929 2.06145 2.66541 2.06861 2.66219 2.06003 2.67134 2.07040 2.66148 2.06757 2.67143 2.07049 2.68624 2.07052 2.06911 2.67350 2.07077 2.67403 2.07049 2.67145 2.07064 2.67363 2.07045 2.07063 2.07046 1.91756 2.10747 1.87175 2.30396 2.20508 2.03422 2.04386 1.87931 2.32973 2.07403 1.91115 2.14367 2.22833 2.16065 2.07230 2.05021 2.10591 2.10070 2.07645 2.11415 1.84495 2.32408 2.06903 2.12180 2.09236 2.05764 2.09686 2.12868 2.10783 2.08685 2.08850 2.10369 2.08196 2.09751 2.11952 2.08647 2.07719 2.10411 2.08119 2.09788 2.12716 2.07544 2.08058 2.09480 2.09834 2.09004 2.11001 2.07997 2.09320 2.09716 2.08996 2.09606 2.09950 2.08750 2.09619 2.09683 2.09017 2.09619 2.07929 2.10189 2.10200 2.08800 2.09741 2.09776 3.13311 -0.01066 -3.13616 0.00876 0.03859 -3.09527 -3.10020 0.04912 0.00834 -3.11573 -3.13577 0.02334 0.11376 -3.03670 -3.03560 0.09712 -1.69786 1.46115 1.45073 -1.67344 -0.00298 -3.13709 3.12410 -0.01001 3.12987 -0.01133 0.00733 -3.13387 -0.00340 -3.14109 3.13024 -0.00744 0.00483 -3.14004 -3.12784 0.01047 3.13037 -0.01538 -0.00246 3.13498 -3.13490 0.01104 -0.00161 -3.13886 3.14132 0.00585 -0.01746 3.13026 3.13821 -0.00755 0.01375 -3.13201 -0.00003 -3.14131 3.14118 -0.00010 0.00276 3.14099 -3.13549 0.00274 0.00418 -3.13945 -3.13325 0.00631 0.00911 -3.13403 -3.13866 0.00138 0.00402 -3.13728 3.14129 -0.00001 -0.00167 3.14018 -3.13906 0.00279 -0.00519 3.13975 3.13610 -0.00216 -0.00176 3.13945 -3.14130 -0.00009 0.00319 3.13979 -3.13685 -0.00025 -0.00231 3.13967 3.13900 -0.00221 -0.00689 3.13970 3.13445 -0.00215 0.00002 0.00005 -0.00004 0.00000 -0.00001 -0.00002 0.00005 0.00002 0.00004 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 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0.00003 -0.00004 -0.00002 -0.00018 0.00009 -0.00008 0.00022 0.00039 0.00008 0.00026 0.00001 0.00021 0.00019 0.00039 0.00000 0.00001 -0.00020 -0.00019 0.00008 0.00007 -0.00011 -0.00013 -0.00009 -0.00012 0.00009 0.00006 0.00010 0.00001 0.00016 0.00008 -0.00012 -0.00005 -0.00019 -0.00012 -0.00001 -0.00004 -0.00018 -0.00021 0.00007 0.00009 0.00007 0.00009 0.00012 0.00004 0.00013 0.00006 -0.00008 -0.00001 0.00000 0.00007 -0.00008 -0.00005 -0.00005 -0.00002 0.00014 0.00012 0.00006 0.00005 -0.00007 -0.00009 -0.00004 -0.00006 -0.00010 -0.00010 -0.00002 -0.00003 0.00002 0.00007 -0.00005 0.00000 0.00008 0.00008 0.00005 0.00006 -0.00005 -0.00010 -0.00004 -0.00008 0.00001 0.00014 -0.00003 0.00000 -0.00005 -0.00011 0.00015 0.00003 0.00006 0.00003 0.00000 0.00006 -0.00003 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00007 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00014 0.00002 0.00012 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00011 -0.00006 0.00001 -0.00006 0.00005 -0.00003 -0.00009 0.00011 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00009 -0.00012 -0.00003 -0.00004 0.00007 0.00003 -0.00001 -0.00002 -0.00003 -0.00006 0.00008 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00022 0.00007 -0.00026 -0.00007 -0.00036 -0.00028 -0.00073 -0.00065 -0.00005 -0.00032 0.00029 0.00001 0.00016 0.00052 0.00009 0.00044 0.00010 0.00020 0.00017 0.00027 0.00001 -0.00022 0.00024 0.00001 0.00030 0.00040 0.00000 0.00010 0.00004 0.00026 0.00027 0.00050 -0.00003 0.00003 -0.00029 -0.00023 0.00021 0.00022 -0.00014 -0.00014 -0.00022 -0.00025 0.00011 0.00009 0.00023 0.00010 0.00014 0.00001 -0.00022 -0.00011 -0.00013 -0.00001 0.00000 -0.00004 -0.00010 -0.00014 0.00002 0.00008 -0.00003 0.00002 0.00011 0.00007 0.00011 0.00006 -0.00012 0.00001 0.00001 0.00014 -0.00005 -0.00005 -0.00002 -0.00003 0.00011 0.00010 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00003 -0.00005 -0.00008 0.00000 -0.00003 0.00009 0.00010 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00005 -0.00008 -0.00009 -0.00008 -0.00009 2.70757 2.75365 2.34427 2.61213 2.79062 2.80581 2.84875 2.69411 2.67948 2.78082 2.66073 2.70561 2.70350 2.68108 2.68106 2.66925 2.06143 2.66540 2.06860 2.66213 2.06006 2.67141 2.07036 2.66148 2.06759 2.67143 2.07046 2.68623 2.07052 2.06912 2.67352 2.07078 2.67400 2.07048 2.67142 2.07063 2.67364 2.07044 2.07063 2.07047 1.91757 2.10733 1.87177 2.30409 2.20514 2.03417 2.04385 1.87930 2.32973 2.07404 1.91121 2.14362 2.22833 2.16060 2.07241 2.05015 2.10592 2.10064 2.07649 2.11412 1.84486 2.32419 2.06904 2.12179 2.09235 2.05767 2.09683 2.12868 2.10787 2.08693 2.08838 2.10367 2.08192 2.09758 2.11955 2.08646 2.07716 2.10408 2.08114 2.09796 2.12714 2.07549 2.08055 2.09481 2.09837 2.09000 2.11001 2.08002 2.09315 2.09714 2.08998 2.09607 2.09951 2.08750 2.09617 2.09682 2.09021 2.09616 2.07927 2.10190 2.10202 2.08805 2.09740 2.09772 3.13289 -0.01059 -3.13642 0.00869 0.03823 -3.09555 -3.10093 0.04847 0.00829 -3.11605 -3.13549 0.02335 0.11392 -3.03618 -3.03552 0.09756 -1.69776 1.46135 1.45090 -1.67317 -0.00298 -3.13731 3.12433 -0.01000 3.13017 -0.01093 0.00734 -3.13377 -0.00337 -3.14083 3.13051 -0.00695 0.00481 -3.14001 -3.12814 0.01024 3.13058 -0.01516 -0.00260 3.13484 -3.13512 0.01079 -0.00150 -3.13877 3.14155 0.00595 -0.01732 3.13027 3.13799 -0.00765 0.01362 -3.13202 -0.00003 -3.14135 3.14108 -0.00024 0.00278 3.14107 -3.13553 0.00276 0.00429 -3.13938 -3.13314 0.00637 0.00899 -3.13402 -3.13865 0.00152 0.00397 -3.13733 3.14127 -0.00004 -0.00156 3.14028 -3.13907 0.00277 -0.00520 3.13968 3.13612 -0.00218 -0.00180 3.13937 -3.14130 -0.00012 0.00328 3.13989 -3.13688 -0.00027 -0.00229 3.13971 3.13901 -0.00217 -0.00697 3.13960 3.13437 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.003502 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.048569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 9 9 4 5 7 8 6 10 9 11 12 14 13 15 16 24 17 25 18 26 19 27 20 28 21 29 17 30 31 22 32 23 33 22 34 23 35 36 37 1.4328 1.4571 1.2406 1.3823 1.4768 1.4848 1.5074 1.4256 1.4179 1.4715 1.408 1.4317 1.4306 1.4188 1.4187 1.4125 1.0909 1.4105 1.0947 1.4088 1.0901 1.4136 1.0956 1.4084 1.0941 1.4137 1.0957 1.4215 1.0957 1.0949 1.4148 1.0958 1.415 1.0957 1.4137 1.0957 1.4148 1.0956 1.0957 1.0956 -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 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 3 1 1 4 3 3 7 3 3 6 5 5 9 4 4 12 4 4 13 1 1 2 5 5 16 6 6 17 7 7 18 8 8 19 7 7 20 8 8 21 10 10 17 11 11 16 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 9 4 5 5 7 8 8 6 10 10 9 11 11 12 14 14 13 15 15 2 6 6 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 17 30 30 16 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 109.8679 120.7491 107.2435 132.0073 126.3415 116.5523 117.1048 107.6764 133.4836 118.8331 109.5011 122.8232 127.6742 123.7959 118.734 117.4682 120.6596 120.3612 118.9718 121.132 105.7077 133.1599 118.5469 121.5699 119.8831 117.8939 120.1414 121.9644 120.7698 119.5675 119.6623 120.5328 119.2875 120.1787 121.4397 119.5457 119.0141 120.5564 119.2436 120.1996 121.8773 118.9141 119.2085 120.0231 120.2259 119.7507 120.8946 119.1737 119.9316 120.1586 119.7459 120.0955 120.2923 119.605 120.1027 120.1393 119.7577 120.1029 119.1347 120.4296 120.4357 119.6338 120.173 120.1926 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 3 3 1 1 5 5 1 1 4 4 3 3 8 8 3 3 7 7 3 3 10 10 3 3 6 6 5 5 11 11 5 5 9 9 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 10 10 30 30 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 9 9 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 5 2 6 7 8 7 8 6 10 6 10 12 14 12 14 13 15 13 15 9 11 9 11 16 24 16 24 1 2 1 2 17 25 17 25 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 17 30 17 30 16 31 16 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 11 31 11 31 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 179.5139 -0.611 -179.6888 0.502 2.2109 -177.3459 -177.6285 2.8146 0.478 -178.5181 -179.6665 1.3375 6.5179 -173.9901 -173.9274 5.5646 -97.2803 83.7179 83.1206 -95.8811 -0.1709 -179.742 178.9976 -0.5735 179.3282 -0.6494 0.4201 -179.5575 -0.195 -179.9711 179.3497 -0.4265 0.2769 -179.9108 -179.2123 0.6 179.3572 -0.8811 -0.1408 179.6209 -179.6166 0.6323 -0.0924 -179.8435 179.9841 0.3352 -1.0004 179.3506 179.8062 -0.4325 0.7877 -179.4509 -0.0015 -179.9839 179.9764 -0.0059 0.1581 179.9657 -179.6505 0.1571 0.2394 -179.8773 -179.5221 0.3613 0.5221 -179.5668 -179.8321 0.079 0.2304 -179.753 179.9827 -0.0007 -0.0956 179.9188 -179.8547 0.1597 -0.2973 179.8942 179.685 -0.1235 -0.1006 179.8773 -179.9831 -0.0051 0.1827 179.8967 -179.7281 -0.0141 -0.1321 179.8899 179.8512 -0.1268 -0.3946 179.8915 179.591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 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4.623078 6.674504 3.491273 2.744714 3.974655 5.202015 3.367825 2.175801 5.562816 3.981754 6.210174 4.460115 1.095608 3.559466 3.435912 5.205820 6.201285 5.419484 2.180773 4.714876 3.920403 5.539909 3.445086 3.418039 7.170214 4.836524 0.000000 4.969654 7.318257 4.085456 2.706760 5.191713 6.391076 2.188046 2.441138 6.317451 5.565678 7.660508 3.443511 2.870522 1.094109 2.909663 6.970802 7.902494 3.906958 3.623071 2.162275 3.651403 3.431487 3.964011 5.004832 8.563028 4.353722 3.244906 0.000000 4.406233 6.351788 3.296212 2.737709 3.679555 4.851211 3.544871 2.175328 5.248368 3.726401 5.827177 4.725659 3.435667 3.742545 1.095654 4.906352 5.838693 5.752337 3.919973 4.980681 2.181082 5.872152 3.444948 3.276029 6.770082 5.072569 4.337941 3.307072 0.000000 5.742707 6.333330 4.802000 5.518092 3.424022 3.876096 7.001620 5.047910 5.333345 2.166175 3.439116 7.865565 5.205476 7.813933 5.052143 1.095672 2.177435 9.252936 5.347854 9.211137 5.203078 9.867110 5.346700 2.485824 4.360231 7.581423 5.607180 7.484889 5.350906 0.000000 5.739856 5.336104 5.381458 6.527030 3.935765 3.415349 7.912974 6.598778 4.746017 3.459953 2.177889 8.393931 6.977082 9.022865 6.765886 2.182705 1.094928 9.795002 7.464676 10.338862 7.271680 10.695870 7.604739 4.348412 2.541238 7.801061 7.168435 8.962992 6.797847 2.499511 0.000000 4.561539 5.965326 5.178345 4.735158 6.607659 6.889589 3.455504 6.000741 5.782047 7.817141 8.252286 2.165741 6.650691 3.908728 6.844827 9.031781 9.233652 1.095805 7.946437 3.434127 8.108268 2.179313 8.601725 7.952211 8.640210 2.482441 6.334247 5.002760 6.691183 9.967799 10.283475 0.000000 6.808091 8.802459 5.477703 4.717575 5.559387 6.907183 5.428002 3.448918 7.608511 4.937944 7.644571 6.716943 2.176159 5.176126 3.919968 5.901495 7.194525 7.581515 1.095655 6.266894 3.440843 7.399856 2.181203 3.976916 8.700306 7.199275 2.507988 4.382401 5.015610 5.839200 7.991742 8.583861 0.000000 6.411905 8.633517 5.963690 4.678500 7.289737 8.295982 3.462839 4.859928 7.864560 7.890365 9.658863 3.922197 5.169020 2.170017 5.307890 9.302390 10.104019 3.435381 5.874853 1.095737 5.994106 2.180118 6.259223 7.430247 10.443377 5.012250 5.233252 2.480380 5.475458 9.895792 11.189251 4.345210 6.420796 0.000000 6.665362 8.564554 5.358524 4.714107 5.358205 6.653129 5.537629 3.449201 7.386130 4.742306 7.344475 6.894631 3.920420 5.298892 2.176318 5.648402 6.893431 7.819891 3.440903 6.463246 1.095636 7.646800 2.181079 3.863420 8.381133 7.359999 5.016007 4.422676 2.508597 5.603800 7.670696 8.847952 4.349269 6.612166 0.000000 6.278623 8.115369 6.396461 5.447047 7.865944 8.516633 3.963419 6.238603 7.676847 8.818638 9.923933 3.448323 6.707760 3.441946 6.904992 10.176116 10.679148 2.184588 7.735783 2.183674 7.904850 1.095729 8.286813 8.644993 10.498707 4.341470 6.514183 4.335860 6.870812 10.962345 11.769435 2.516492 8.293751 2.518305 8.571068 0.000000 7.615188 9.592481 6.193092 5.448364 6.117870 7.509362 6.263639 3.940962 8.354928 5.266533 8.135888 7.686173 3.444854 5.882015 3.444706 6.103351 7.505260 8.574920 2.182023 7.012064 2.182045 8.294702 1.095641 4.178630 9.229774 8.207477 4.351152 4.878499 4.351388 5.837432 8.223062 9.640906 2.515125 7.036398 2.515356 9.190774 0.000000 0.3347625 0.2301692 0.1434942 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= 251 251 251 251 251 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 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 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 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 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= 13861 NPrTT= 72156 LenC2= 12208 LenP2D= 39317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -957.464065084436 -957.454816712109 0.009248372327 -957.672068078053 -0.217251365944 -957.651201580560 0.020866497493 -957.783453573563 -0.132251993002 -957.802353285816 -0.018899712253 -957.805282546402 -0.002929260586 -957.806158035209 -0.000875488808 -957.806199899216 -0.000041864006 -957.806170997049 0.000028902166 -957.806170182189 0.000000814860 -957.806171833033 -0.000001650844 -957.806171921828 -0.000000088794 -957.806172024896 -0.000000103068 -957.806172032412 -0.000000007516 -957.806172032957 -0.000000000545 -957.806172033090 -0.000000000133 -957.806172033149 -0.000000000059 -957.806172033 18 9.540462965521e+02 -5.694449124114e+03 2.049957133649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06534217e-01 2.05698507e+00 3.96524267e-05 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 8 8 6 6 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 -0.008852867 0.006739325 0.000002042 0.013777600 -0.077487923 -0.000007406 0.014316248 -0.007615494 -0.000002577 -0.007952027 0.009370620 0.000000611 -0.014282293 -0.013679230 -0.000001042 -0.018148548 0.002173039 0.000000790 0.007175502 -0.002338874 -0.000008884 0.003278921 -0.007200140 0.000012812 -0.003077151 0.056881165 0.000005902 0.006113930 0.017365864 -0.000001540 0.013330670 -0.006365887 -0.000000473 0.000741922 0.000967979 -0.004329083 -0.001232213 -0.001297425 0.005396125 0.000737245 0.000988057 0.004328243 -0.001252412 -0.001295548 -0.005399982 -0.002876633 0.015393790 0.000000117 0.011535961 -0.011375315 -0.000000653 -0.004695303 -0.001364759 -0.009080788 0.000164734 0.005699840 0.009875447 -0.004699320 -0.001353297 0.009078879 0.000145535 0.005697781 -0.009874439 -0.009476486 -0.003320082 -0.000001322 0.001105226 0.010964724 0.000004324 0.000404714 0.000928128 0.000000611 0.000778748 -0.002708583 -0.000000655 0.002796997 0.000590447 -0.004266257 0.000306479 -0.002596443 0.003545679 0.002792118 0.000600034 0.004268142 0.000294441 -0.002590591 -0.003546555 0.001771467 0.001995013 -0.000000198 0.003498566 0.000309530 0.000000023 -0.002359753 -0.000986587 -0.004177401 0.000349860 0.002383305 0.003881686 -0.002362327 -0.000980625 0.004177410 0.000341298 0.002384801 -0.003879888 -0.004941677 -0.001772773 -0.000000613 0.000450829 0.004896134 0.000000915 0.077487923 0.010800484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.827687613474 -957.827701030589 -0.000013417115 -957.827700800691 0.000000229897 -957.827701105395 -0.000000304703 -957.827701118979 -0.000000013584 -957.827701129757 -0.000000010778 -957.827701129955 -0.000000000198 -957.827701129950 0.000000000005 -957.827701129966 -0.000000000016 -957.827701130 9 9.529441386568e+02 -5.665993088688e+03 2.036341701014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816311 -18.768283 -10.031621 -9.981652 -9.944193 -9.939866 -9.935036 -9.933434 -9.931597 -9.929847 -9.927546 -9.927497 -9.926609 -9.922480 -9.922103 -9.921956 -9.920526 -9.920328 -9.909976 -9.908102 -9.907344 -9.906090 -9.901285 -1.014662 -0.953059 -0.806167 -0.800184 -0.779312 -0.745120 -0.718838 -0.704089 -0.689211 -0.684339 -0.675270 -0.664420 -0.603379 -0.592251 -0.567840 -0.559819 -0.549670 -0.541810 -0.531067 -0.512194 -0.477221 -0.475398 -0.459420 -0.438848 -0.432191 -0.422732 -0.422147 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0.452464 0.454346 0.464759 0.474317 0.475916 0.486223 0.488325 0.513780 0.521940 0.529586 0.538549 0.542221 0.544944 0.551071 0.576582 0.579038 0.583785 0.591006 0.604527 0.612499 0.616516 0.617152 0.631774 0.644644 0.651878 0.663829 0.671412 0.677017 0.694254 0.701341 0.713242 0.724934 0.733373 0.747795 0.769348 0.802806 0.818490 0.823869 0.867314 0.874932 0.893604 0.899190 0.905917 0.909568 0.913457 0.923014 0.934027 0.963625 0.970068 0.981931 1.005942 1.018173 1.024515 1.036688 1.052299 1.074525 1.086248 1.116403 1.120596 1.141083 1.146629 1.156156 1.184654 1.193709 1.201513 1.229015 1.240664 1.270599 1.312304 1.327278 1.330335 1.362423 1.435190 1.476964 1.504866 1.519229 1.695600 1.771247 22.250374 22.416646 22.416999 22.482601 22.510066 22.539189 22.547663 22.562991 22.565835 22.585737 22.610049 22.649626 22.656330 22.659180 22.680201 22.693865 22.711383 22.763138 22.777706 22.781704 22.807709 41.535124 41.546245 29.115242 29.116760 15.955262 15.954061 15.952014 15.953206 15.950850 15.953620 15.954464 15.955500 15.954014 15.955811 15.954761 15.955959 15.955518 15.956333 15.954534 15.954501 15.955806 15.955164 15.954012 15.955417 15.953832 2.445217 2.736606 1.565769 1.493076 1.498322 1.608516 1.690941 1.653238 1.609618 1.646410 1.622025 1.733453 1.751763 1.590593 1.533389 1.452746 1.523257 1.553841 1.615328 1.296812 1.151792 1.212233 1.440869 1.411689 1.441093 1.311723 1.384347 1.428610 1.411837 1.258553 1.340515 1.186690 1.922841 1.432217 1.498016 1.413368 1.394471 1.278892 1.103728 1.209719 1.911237 1.446429 1.377485 1.353040 1.461273 1.606948 1.637767 1.682313 1.128163 1.296158 1.274081 1.491543 2.044401 1.146300 1.484165 1.646776 1.559366 1.458927 1.371596 1.410233 1.510541 1.831858 1.931438 2.200162 1.517692 1.227991 1.721822 1.783956 1.312482 1.421337 1.700581 1.131813 1.264629 1.319051 1.209299 1.239396 1.382549 1.224316 1.838846 1.336688 1.308195 1.690370 1.159596 1.344468 1.754371 1.471325 0.886619 1.277440 1.324766 1.211287 1.406802 1.284354 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2.849265 2.771499 2.894523 2.956199 2.925104 2.951886 2.953130 5.144178 5.439512 57.409527 57.405539 57.407268 57.404500 57.411107 57.406616 57.407069 57.402580 57.407370 57.403879 57.399796 57.396796 57.398004 57.396717 57.401442 57.398025 57.395963 57.380180 57.385907 57.384428 57.400247 105.845529 105.840196 9.529441386568D+02 PT22699.700S 2018-03-28T11:14:26.000+02:00 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 O O C C 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 -0.257183 -0.139844 0.317004 -0.112996 0.160514 0.098648 0.385444 0.295965 0.040495 -0.335362 -0.408553 -0.374399 -0.381367 -0.374402 -0.381237 -0.254474 -0.226184 -0.234426 -0.235825 -0.234419 -0.235819 -0.242486 -0.247008 0.274409 0.268023 0.233609 0.246909 0.233580 0.246828 0.237849 0.239819 0.230086 0.234678 0.230086 0.234669 0.232258 0.235110 0.00000 -9.93987 -9.93504 -9.93343 -9.93160 -9.92985 -9.92755 -9.92750 -9.92661 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22.76314 22.77771 22.78170 22.80771 41.53512 41.54625 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81631 -18.76828 -10.03162 -9.98165 -9.94419 -9.93987 -9.93504 -9.93343 -9.93160 -9.92985 -9.92755 -9.92750 -9.92661 -9.92248 -9.92210 -9.92196 -9.92053 -9.92033 -9.90998 -9.90810 -9.90734 -9.90609 -9.90129 -1.01466 -0.95306 -0.80617 -0.80018 -0.77931 -0.74512 -0.71884 -0.70409 -0.68921 -0.68434 -0.67527 -0.66442 -0.60338 -0.59225 -0.56784 -0.55982 -0.54967 -0.54181 -0.53107 -0.51219 -0.47722 -0.47540 -0.45942 -0.43885 -0.43219 -0.42273 -0.42215 -0.41290 -0.41171 -0.40566 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0.53955 0.93885 0.91485 0.74297 0.13201 -0.01023 0.24064 1.17443 0.81416 0.75478 0.54466 0.75373 0.93665 0.90998 0.24533 0.13683 -0.02572 0.51308 0.21615 0.51147 0.22112 0.51049 0.18387 0.51447 0.22779 0.51575 0.23221 0.51439 0.22583 0.51499 0.25163 0.51471 0.24766 0.51562 0.25455 0.51521 0.25214 0.51620 0.25807 0.51520 0.25175 0.51578 0.25351 0.51523 0.25243 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 O O C C 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 -0.307198 -0.183194 0.188900 0.114094 0.172847 0.087520 0.292262 0.168618 0.071723 -0.298210 -0.398108 -0.372881 -0.362787 -0.356622 -0.368237 -0.255296 -0.229113 -0.235601 -0.227843 -0.253084 -0.227634 -0.243997 -0.244842 0.270764 0.267417 0.305642 0.257736 0.252036 0.259775 0.233378 0.237633 0.229829 0.232646 0.225731 0.233052 0.230703 0.232345 0.00000 2.87051579e-01 2.15487371e+00 4.63320589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7296 5.4771 1.1776 5.6496 -111.7680 -134.8330 -132.3949 7.3314 0.0217 -2.5618 14.5639 -8.5010 -6.0629 7.3314 0.0217 -2.5618 23.0849 110.3256 33.0411 -31.2871 -21.2975 4.6317 0.0059 18.8010 30.9888 -3.6674 -4799.4511 -3762.8047 -480.7963 130.2815 112.1715 302.3526 -348.3229 147.9043 -272.0658 -1528.1222 -1156.3599 -684.7509 -76.7487 81.8021 17.4814 0 -957.8277011 3.95E-9 2.491E-5 10.8279231,-6.3203021,-4.507621,5.4507179,0.0161038,-1.9046014 C01 [X(C21H14O2)] 0.2870516 2.1548737 0.4633206 @ -0.000075751 0.000004999 0.000014707 -0.000023593 0.000033148 0.000027410 0.000044041 0.000055537 0.000015559 -0.000044433 -0.000087374 -0.000014310 -0.000033484 -0.000024821 -0.000008881 -0.000028101 -0.000008474 0.000021475 0.000038971 0.000079138 0.000019026 0.000007735 0.000052035 0.000035924 0.000084061 -0.000078147 -0.000042334 0.000035358 0.000028368 -0.000010898 0.000020460 0.000013248 0.000002363 -0.000016423 -0.000030757 -0.000010686 0.000002169 -0.000029384 0.000005230 -0.000012458 -0.000014399 -0.000010469 0.000013238 -0.000011072 -0.000033646 -0.000023948 0.000010546 0.000005184 -0.000000079 -0.000026606 -0.000004639 0.000036277 -0.000006896 0.000014186 0.000002399 0.000048636 0.000001713 -0.000011104 -0.000004858 0.000001877 -0.000010658 0.000001800 -0.000010224 -0.000006334 0.000021654 -0.000000268 0.000007546 -0.000015703 -0.000004464 0.000004915 -0.000007182 0.000003452 -0.000009901 -0.000006745 0.000007382 -0.000004318 -0.000009942 -0.000000718 0.000000116 0.000004434 -0.000016891 -0.000005303 0.000003518 -0.000006831 0.000000801 -0.000010019 0.000010720 0.000010537 -0.000004929 -0.000003352 0.000000776 0.000007821 0.000001066 -0.000008787 0.000001878 0.000006088 0.000001600 0.000005779 -0.000008019 0.000000504 -0.000002413 0.000002939 0.000002769 0.000000328 -0.000000810 -0.000003880 0.000002684 0.000000664 0.000004278 0.000004172 -0.000009524 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,7,8,5,6,4,3,9,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:37OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1s2s6;s5;s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000285943 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,7,8,5,6,4,3,9,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:37OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1s2s6;s5;s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24730.inp" -scrdir="/scratch/" chk=000285943-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285943 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 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000052 0.083605 0.028233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.8795381889 258 608 258 78 78 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,7,8,5,6,4,3,9,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:37OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1s2s6;s5;s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351846 0.000000 1.432778 3.534035 0.000000 2.447187 4.761955 1.382278 0.000000 2.342670 3.588149 1.476760 2.612217 0.000000 2.334416 2.490341 2.343465 3.704844 1.425649 0.000000 2.995308 5.300423 2.558897 1.484828 3.977780 4.858798 0.000000 3.798459 5.991890 2.458828 1.507410 3.055319 4.423669 2.552758 0.000000 1.457092 1.240551 2.365373 3.672401 2.366121 1.471531 4.432402 4.807498 0.000000 3.744822 4.872630 2.659514 3.377614 1.417887 2.447972 4.856643 3.156887 3.698080 0.000000 3.710744 3.187541 3.696545 5.016844 2.488182 1.407997 6.241578 5.527148 2.584655 2.873271 0.000000 2.840020 4.826603 3.104036 2.572836 4.570664 5.085559 1.431718 3.898769 4.254973 5.703260 6.489544 0.000000 4.704844 6.823746 3.393598 2.542912 3.784284 5.149860 3.362016 1.418778 5.640900 3.604489 6.133019 4.656313 0.000000 4.413499 6.724340 3.813405 2.508764 5.119992 6.154520 1.430641 2.863511 5.838934 5.758725 7.503040 2.446654 3.432338 0.000000 4.586792 6.648728 3.282609 2.539103 3.613199 4.954142 3.463117 1.418740 5.469318 3.448241 5.918471 4.801773 2.444534 3.540020 0.000000 4.703852 5.242847 3.874688 4.756223 2.433069 2.780463 6.222892 4.549818 4.238702 1.412525 2.452847 6.970091 4.881121 7.167278 4.704101 0.000000 4.704450 4.570680 4.288141 5.436541 2.841058 2.414555 6.818126 5.566882 3.823424 2.477221 1.410473 7.314798 6.009272 7.936069 5.802027 1.421495 0.000000 4.170895 5.938564 4.509260 3.852969 5.978576 6.462382 2.469445 5.015614 5.531193 7.088835 7.860653 1.408770 5.663725 2.812941 5.845729 8.372509 8.718835 0.000000 6.017858 8.070242 4.643221 3.842431 4.779051 6.177573 4.638487 2.459479 6.856304 4.219366 6.987124 5.991500 1.413610 4.442742 2.824324 5.309008 6.604258 6.922348 0.000000 5.367094 7.559492 5.025849 3.815382 6.409642 7.332849 2.476341 4.267976 6.823634 7.135858 8.715297 2.826487 4.717971 1.408394 4.868988 8.538843 9.246323 2.438737 5.644617 0.000000 5.927133 7.924575 4.564091 3.840136 4.647379 6.018051 4.711259 2.459783 6.717729 4.090274 6.802833 6.104377 2.824806 4.524196 1.413663 5.150757 6.420076 7.070518 2.446197 5.768716 0.000000 5.279215 7.231476 5.317462 4.351403 6.782629 7.474936 2.867692 5.178223 6.703966 7.723188 8.882385 2.456192 5.703469 2.447569 5.887496 9.082439 9.603785 1.414754 6.789047 1.413668 6.942060 0.000000 6.539680 8.562078 5.124376 4.352724 5.148798 6.561171 5.197617 2.845324 7.329126 4.437353 7.292726 6.614838 2.451634 4.912463 2.451261 5.435905 6.796094 7.546749 1.415035 6.118185 1.414826 7.348263 0.000000 4.318280 5.779399 3.008606 3.271330 2.195439 3.450927 4.728166 2.572033 4.561447 1.090871 3.963846 5.792118 2.842438 5.386367 2.747552 2.172708 3.458542 7.114303 3.226757 6.791844 3.147276 7.557044 3.367128 0.000000 4.221018 3.025605 4.512749 5.879221 3.472029 2.174536 6.991608 6.526733 2.865354 3.967654 1.094661 7.055361 7.156477 8.315793 6.934417 3.458291 2.196012 8.373641 8.056507 9.458271 7.863083 9.494108 8.381577 5.058349 0.000000 2.092432 3.813353 2.820046 2.810168 4.180981 4.411885 2.185971 4.290819 3.384270 5.463532 5.783815 1.090119 5.085430 3.439732 5.213740 6.606147 6.752684 2.166337 6.472294 3.916530 6.573405 3.438746 7.115752 5.755374 6.233287 0.000000 4.623078 6.674505 3.491274 2.744714 3.974656 5.202016 3.367825 2.175801 5.562817 3.981754 6.210174 4.460115 1.095607 3.559466 3.435912 5.205820 6.201286 5.419484 2.180773 4.714876 3.920403 5.539908 3.445086 3.418039 7.170215 4.836524 0.000000 4.969654 7.318258 4.085456 2.706761 5.191713 6.391076 2.188045 2.441138 6.317452 5.565678 7.660508 3.443511 2.870522 1.094109 2.909663 6.970802 7.902494 3.906958 3.623071 2.162275 3.651403 3.431486 3.964011 5.004832 8.563028 4.353722 3.244906 0.000000 4.406233 6.351788 3.296212 2.737709 3.679555 4.851211 3.544871 2.175328 5.248368 3.726401 5.827177 4.725659 3.435668 3.742545 1.095654 4.906352 5.838694 5.752337 3.919973 4.980682 2.181082 5.872152 3.444948 3.276029 6.770082 5.072569 4.337942 3.307072 0.000000 5.742708 6.333331 4.802001 5.518092 3.424022 3.876097 7.001621 5.047911 5.333345 2.166176 3.439117 7.865566 5.205476 7.813933 5.052143 1.095673 2.177436 9.252937 5.347854 9.211138 5.203079 9.867110 5.346701 2.485824 4.360231 7.581423 5.607181 7.484890 5.350906 0.000000 5.739856 5.336105 5.381459 6.527030 3.935765 3.415349 7.912975 6.598779 4.746018 3.459953 2.177890 8.393931 6.977082 9.022865 6.765886 2.182706 1.094929 9.795003 7.464676 10.338863 7.271681 10.695870 7.604740 4.348412 2.541238 7.801062 7.168436 8.962992 6.797848 2.499511 0.000000 4.561539 5.965326 5.178345 4.735158 6.607659 6.889589 3.455504 6.000741 5.782047 7.817140 8.252286 2.165741 6.650691 3.908727 6.844826 9.031781 9.233652 1.095805 7.946436 3.434127 8.108268 2.179314 8.601725 7.952211 8.640210 2.482441 6.334246 5.002760 6.691184 9.967799 10.283475 0.000000 6.808092 8.802460 5.477704 4.717576 5.559387 6.907183 5.428003 3.448919 7.608511 4.937945 7.644572 6.716943 2.176160 5.176127 3.919968 5.901494 7.194525 7.581516 1.095656 6.266895 3.440843 7.399857 2.181203 3.976917 8.700306 7.199275 2.507989 4.382402 5.015611 5.839200 7.991742 8.583862 0.000000 6.411905 8.633517 5.963690 4.678501 7.289737 8.295983 3.462839 4.859927 7.864560 7.890364 9.658863 3.922198 5.169020 2.170017 5.307890 9.302390 10.104020 3.435382 5.874852 1.095737 5.994105 2.180119 6.259222 7.430246 10.443377 5.012250 5.233252 2.480380 5.475458 9.895793 11.189251 4.345211 6.420797 0.000000 6.665362 8.564554 5.358525 4.714107 5.358205 6.653130 5.537629 3.449202 7.386130 4.742306 7.344475 6.894631 3.920421 5.298892 2.176319 5.648402 6.893431 7.819891 3.440903 6.463247 1.095636 7.646799 2.181079 3.863420 8.381133 7.359999 5.016007 4.422676 2.508597 5.603800 7.670696 8.847952 4.349270 6.612166 0.000000 6.278623 8.115369 6.396460 5.447047 7.865944 8.516633 3.963419 6.238602 7.676847 8.818637 9.923933 3.448322 6.707760 3.441945 6.904992 10.176116 10.679149 2.184588 7.735783 2.183674 7.904850 1.095729 8.286813 8.644992 10.498707 4.341470 6.514183 4.335860 6.870812 10.962346 11.769436 2.516492 8.293752 2.518305 8.571069 0.000000 7.615188 9.592481 6.193092 5.448364 6.117870 7.509363 6.263639 3.940963 8.354928 5.266534 8.135888 7.686173 3.444854 5.882015 3.444706 6.103351 7.505260 8.574920 2.182023 7.012065 2.182046 8.294701 1.095641 4.178630 9.229774 8.207476 4.351151 4.878500 4.351389 5.837433 8.223062 9.640906 2.515125 7.036398 2.515357 9.190773 0.000000 C21H14O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,12,14,13,15,10,11,7,8,5,6,4,3,9,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:37OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s4;s1s2s6;s5;s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3347625 0.2301692 0.1434942 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= 13861 NPrTT= 72156 LenC2= 12208 LenP2D= 39317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -957.502502058768 -957.592488202932 -0.089986144164 -957.619834458080 -0.027346255149 -957.290201955462 0.329632502618 -957.802062347704 -0.511860392242 -957.818157772244 -0.016095424539 -957.826418881883 -0.008261109640 -957.827580446465 -0.001161564582 -957.827618654251 -0.000038207786 -957.827633230037 -0.000014575786 -957.827683282101 -0.000050052064 -957.827683254908 0.000000027193 -957.827683704412 -0.000000449504 -957.827683875674 -0.000000171262 -957.827683940051 -0.000000064377 -957.827683942184 -0.000000002133 -957.827683942452 -0.000000000268 -957.827683942475 -0.000000000023 -957.827683942478 -0.000000000003 -957.827683942 19 9.529442635060e+02 -5.665993592781e+03 2.036342107144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.59D+03 3.49D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.84D+02 2.59D+00. 111 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.46D+00 1.43D-01. 111 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.43D-03 2.91D-03. 92 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.06D-07 4.10D-05. 20 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.72D-11 3.85D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.24D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.145 -4.899 280.146 -1.403 0.603 125.831 790.718 38.167 597.082 -7.290 0.669 242.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4048.400S 2018-03-28T11:31:27.000+02:00 -18.81631 -18.76828 -10.03162 -9.98165 -9.94419 -9.93987 -9.93503 -9.93344 -9.93159 -9.92984 -9.92755 -9.92749 -9.92660 -9.92248 -9.92210 -9.92195 -9.92053 -9.92033 -9.90997 -9.90809 -9.90733 -9.90608 -9.90127 -1.01466 -0.95306 -0.80616 -0.80018 -0.77931 -0.74512 -0.71884 -0.70409 -0.68921 -0.68434 -0.67527 -0.66442 -0.60338 -0.59225 -0.56784 -0.55982 -0.54967 -0.54180 -0.53107 -0.51219 -0.47722 -0.47540 -0.45942 -0.43884 -0.43219 -0.42273 -0.42214 -0.41290 -0.41171 -0.40566 -0.40159 -0.38711 -0.38362 -0.38150 -0.37613 -0.37160 -0.34265 -0.34109 -0.33910 -0.33827 -0.33244 -0.32372 -0.32009 -0.31949 -0.31480 -0.30038 -0.29184 -0.25898 -0.25350 -0.25000 -0.24139 -0.24026 -0.23432 -0.22703 -0.19587 -0.11010 -0.07789 -0.05628 -0.05528 -0.03540 -0.03389 -0.00478 0.02729 0.05978 0.08016 0.08803 0.09302 0.10026 0.10456 0.10926 0.11124 0.11710 0.12506 0.12985 0.13173 0.13240 0.13354 0.13918 0.14371 0.14581 0.15665 0.17274 0.17607 0.17941 0.19060 0.19294 0.19913 0.20492 0.20879 0.22110 0.22719 0.22921 0.23318 0.24518 0.25530 0.25610 0.26087 0.27014 0.27116 0.27383 0.27828 0.28537 0.28813 0.29973 0.30063 0.30458 0.31403 0.31799 0.32182 0.32726 0.33899 0.34026 0.34422 0.34732 0.35402 0.35647 0.35922 0.36138 0.36837 0.37103 0.37937 0.38243 0.38513 0.39475 0.39537 0.40000 0.40128 0.40990 0.41284 0.41781 0.42376 0.42691 0.42944 0.44263 0.45247 0.45434 0.46474 0.47433 0.47591 0.48623 0.48833 0.51380 0.52195 0.52959 0.53856 0.54224 0.54495 0.55108 0.57657 0.57902 0.58380 0.59102 0.60455 0.61252 0.61652 0.61715 0.63176 0.64463 0.65189 0.66385 0.67136 0.67698 0.69423 0.70131 0.71323 0.72493 0.73336 0.74779 0.76933 0.80279 0.81850 0.82384 0.86731 0.87486 0.89358 0.89917 0.90592 0.90957 0.91345 0.92302 0.93402 0.96363 0.97012 0.98192 1.00595 1.01820 1.02452 1.03670 1.05229 1.07451 1.08633 1.11644 1.12064 1.14108 1.14663 1.15618 1.18462 1.19374 1.20152 1.22901 1.24067 1.27061 1.31230 1.32729 1.33032 1.36243 1.43521 1.47695 1.50487 1.51925 1.69568 1.77126 22.25038 22.41665 22.41700 22.48261 22.51007 22.53919 22.54767 22.56299 22.56584 22.58574 22.61006 22.64962 22.65633 22.65918 22.68021 22.69388 22.71138 22.76314 22.77772 22.78171 22.80771 41.53513 41.54625 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 O O C C 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 -0.307237 -0.183221 0.188932 0.113956 0.172961 0.087562 0.292492 0.168490 0.071708 -0.298331 -0.398090 -0.372752 -0.362697 -0.356738 -0.368239 -0.255265 -0.229160 -0.235639 -0.227843 -0.253029 -0.227648 -0.244024 -0.244832 0.270813 0.267409 0.305548 0.257722 0.252055 0.259791 0.233361 0.237652 0.229830 0.232640 0.225704 0.233075 0.230702 0.232342 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 O O C C C C C C C C C C C C C C C C C C C C C -0.307237 -0.183221 0.188932 0.113956 0.172961 0.087562 0.292492 0.168490 0.071708 -0.027518 -0.130681 -0.067204 -0.104975 -0.104683 -0.108447 -0.021904 0.008492 -0.005809 0.004796 -0.027324 0.005427 -0.013322 -0.012490 0.00000 3.47059861e-02 2.21986679e+00 -1.10274019e-01 3.77145283e+02 -4.89872908e+00 2.80146352e+02 -1.40304349e+00 6.03456254e-01 1.25830954e+02 -9.8376 -2.3629 -0.0007 -0.0006 -0.0004 4.8128 11.1375 36.4926 54.8837 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 10.0952 36.4600 54.8613 57.5199 61.9170 99.1291 129.2576 156.6797 197.7091 201.1767 231.7632 247.4526 257.2595 290.2726 314.9072 398.4024 403.6157 417.4374 426.6167 454.7714 502.9417 521.1056 561.2931 567.0308 572.6989 612.2212 615.8202 645.4145 651.1615 656.4269 679.1219 694.4456 705.8854 712.9225 738.6781 762.4957 773.1201 780.1008 785.3393 854.1569 854.4987 861.7003 888.5434 894.9085 912.2260 934.1769 938.4710 970.2656 982.7211 986.9307 988.2234 988.7181 1000.1136 1001.8013 1006.2762 1015.2499 1026.4883 1031.7917 1057.4848 1076.3009 1083.1947 1097.9665 1164.8622 1172.6108 1175.2834 1178.4511 1187.1789 1199.1243 1206.4886 1248.2701 1287.8102 1295.6088 1309.7839 1338.6640 1365.8110 1377.2982 1406.1454 1427.8440 1437.0104 1447.0423 1458.0828 1478.8765 1484.5170 1571.3727 1580.7076 1584.2426 1592.4325 1607.2714 1615.5355 1615.9893 1712.7518 3125.8200 3126.5854 3132.1953 3137.6878 3137.9704 3143.6112 3152.4416 3152.5302 3153.9946 3166.0416 3167.0067 3170.0321 3198.3598 3204.3516 4.4500 4.7536 4.6026 5.0987 4.5210 5.7443 4.4953 7.5904 5.6808 5.8530 5.0408 8.3773 4.5021 5.5740 6.0333 2.8290 2.8569 3.2557 5.3638 3.7445 4.0153 7.3718 7.8193 4.3966 8.9429 6.3270 6.2879 6.4955 7.3247 5.0197 4.9265 1.6640 1.9836 5.0923 4.7642 3.9748 2.2623 1.5163 2.0119 5.1088 1.2622 1.2476 1.3841 6.3290 7.6008 1.5489 1.4333 1.3942 1.3893 5.7610 6.1618 1.3832 1.3143 1.3392 1.3292 3.1645 2.2302 2.2372 3.1571 1.6145 2.6310 1.6969 1.8623 1.0534 1.0579 1.2343 1.1214 2.8959 1.1337 3.5554 2.2788 1.9209 1.3780 1.4871 6.6586 6.6368 6.8783 2.1896 2.4052 2.5585 2.5759 2.3168 2.2494 5.6125 5.9872 7.0905 7.3814 6.1191 7.7810 7.0615 12.8852 1.0851 1.0848 1.0880 1.0868 1.0899 1.0926 1.0914 1.0968 1.0944 1.0988 1.1016 1.0989 1.0947 1.0937 0.0003 0.0037 0.0082 0.0099 0.0102 0.0333 0.0443 0.1098 0.1308 0.1396 0.1595 0.3022 0.1756 0.2767 0.3525 0.2646 0.2742 0.3343 0.5752 0.4563 0.5984 1.1794 1.4514 0.8329 1.7282 1.3972 1.4050 1.5942 1.8299 1.2744 1.3387 0.4728 0.5823 1.5249 1.5316 1.3616 0.7967 0.5437 0.7311 2.1961 0.5430 0.5458 0.6439 2.9864 3.7266 0.7964 0.7438 0.7733 0.7905 3.3061 3.5454 0.7967 0.7746 0.7919 0.7930 1.9218 1.3845 1.4033 2.0801 1.1019 1.8188 1.2053 1.4889 0.8534 0.8610 1.0099 0.9312 2.4534 0.9723 3.2640 2.2267 1.8998 1.3928 1.5702 7.3184 7.4176 8.0129 2.6302 2.9263 3.1564 3.2266 2.9855 2.9207 8.1651 8.8141 10.4850 11.0284 9.3135 11.9652 10.8649 22.2704 6.2464 6.2481 6.2887 6.3038 6.3231 6.3618 6.3905 6.4223 6.4144 6.4894 6.5098 6.5062 6.5976 6.6166 1.2168 0.6100 0.8591 0.0032 0.1017 1.3510 0.3253 0.6897 0.0487 0.4283 0.2050 0.5601 0.2056 3.0381 2.1477 0.0612 0.1176 0.5918 2.2747 1.6854 1.7259 2.8365 1.3413 12.5712 3.2220 0.6124 0.3361 15.5679 9.0421 17.5278 4.7198 45.5998 38.4089 12.5393 2.6753 27.8000 61.9857 69.8300 17.2629 20.6333 0.7787 0.0991 1.4844 173.1323 79.5693 4.8958 2.8427 0.4532 0.0757 1.1811 2.2615 0.8323 0.0500 0.2163 0.6702 10.0812 1.8703 7.5675 21.3017 8.9546 9.5248 2.8761 21.1192 0.0116 0.2325 1.5982 0.7012 3.2166 15.8444 17.0683 4.1986 14.8829 0.6914 3.9247 0.0071 1.2927 45.5691 9.5004 13.4178 28.0814 36.3679 24.7705 20.2642 5.4725 1.3783 5.8167 30.8798 3.3149 7.3793 31.7982 548.2576 0.9740 1.0496 0.5328 3.2798 12.0729 15.4011 8.1539 26.5934 31.5890 28.1649 24.5853 22.0723 6.2050 9.1649 8 8 6 6 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 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