Gaussian 09 GINC-KIMIK2021 CBGUSER 000221307 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:23,24,25,15,22,14,17,16,11,20,8,10,7,13,12,18,19,9,21,6,3,4,5,2,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:42OOOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s9;s7;s1s11;s2s12;s8s13;s8;s10;s10;s3s17;s4s16;s1s2;s5s18s19;s6s15;s3;s4;s5;s11;s14;s15;s16;s17;s20;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8833.inp" -scrdir="/scratch/" chk=000221307.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 000221307 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 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 22 23 23 23 24 24 24 25 25 25 12 20 13 20 18 23 19 24 21 25 9 22 8 9 11 14 15 10 16 17 12 26 13 14 27 22 28 19 29 18 30 21 21 31 32 33 34 35 36 37 38 39 40 41 42 1.3882 1.4626 1.3827 1.4671 1.3677 1.4519 1.3827 1.4549 1.3924 1.4584 1.3388 1.3791 1.425 1.4391 1.4416 1.444 1.4229 1.4915 1.4005 1.3951 1.3574 1.0893 1.4508 1.358 1.086 1.3819 1.088 1.3999 1.089 1.4104 1.0894 1.4119 1.4135 1.0983 1.0983 1.0961 1.096 1.0929 1.0961 1.0961 1.0941 1.0951 1.0958 1.0925 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 13 18 19 21 9 8 8 9 7 7 14 6 6 7 9 9 16 7 7 12 1 1 11 2 2 12 8 8 13 8 8 22 10 10 19 10 10 18 3 3 17 4 4 16 1 1 1 2 2 31 5 5 18 6 6 15 3 3 3 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 1 2 3 4 5 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 20 23 24 25 22 9 11 11 14 15 15 7 10 10 16 17 17 12 26 26 11 13 13 12 14 14 13 27 27 22 28 28 19 29 29 18 30 30 17 21 21 16 21 21 2 31 32 31 32 32 18 19 19 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 106.4805 106.5759 118.696 115.5855 112.575 118.5755 117.3823 121.0728 121.5443 120.9231 118.6547 120.4222 123.1259 116.3483 120.5258 119.4528 119.3858 121.1604 116.4775 120.5807 122.9418 128.064 109.3917 122.5443 109.4376 128.042 122.5204 116.4615 120.4787 123.0598 119.3975 119.598 121.0045 119.009 121.3264 119.6526 119.5594 121.4861 118.9501 112.1279 127.4849 120.3871 115.1046 123.4271 121.2685 108.1142 107.99 107.9855 107.7401 107.74 116.9853 120.0855 121.3098 118.5412 122.863 114.779 122.3579 110.6367 109.4883 101.6551 110.8578 111.884 111.9622 111.3581 108.5209 102.0505 111.2106 111.8757 111.4438 110.0277 109.8975 102.2331 111.0187 111.6035 111.7268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 12 20 20 13 13 13 23 23 18 18 18 24 24 19 19 19 25 25 21 21 21 22 22 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 14 14 6 6 7 7 9 9 17 17 9 9 16 16 7 7 26 26 1 1 11 11 2 2 12 12 8 8 28 28 10 10 29 29 10 10 30 30 3 3 17 17 4 4 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 20 20 20 13 13 20 20 20 18 18 23 23 23 19 19 24 24 24 21 21 25 25 25 9 9 22 22 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 22 22 22 22 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 11 13 2 31 32 12 14 1 31 32 17 21 34 35 36 16 21 37 38 39 18 19 40 41 42 7 10 15 33 14 15 14 15 6 10 6 10 12 26 12 26 13 27 13 27 22 28 22 28 16 17 16 17 19 29 19 29 18 30 18 30 1 13 1 13 2 14 2 14 8 27 8 27 6 33 6 33 4 21 4 21 3 21 3 21 5 19 5 19 5 18 5 18 179.9612 -0.0556 0.0461 -116.2681 116.3578 -0.0155 179.9339 -0.0184 116.4581 -116.4896 -175.2347 4.8821 50.4498 -72.0204 169.4199 129.7016 -55.3859 51.7377 -70.9935 171.2471 110.0401 -72.9012 59.3146 -63.2283 178.0011 0.3919 -179.6978 -0.1446 179.8165 179.9674 0.0328 0.2595 -179.6751 -0.3366 179.7566 179.3698 -0.537 -0.1858 179.8308 -179.8814 0.1351 -0.1547 179.8814 179.7788 -0.1852 0.193 -179.8671 -179.742 0.198 -73.1996 106.464 106.7133 -73.6231 -179.3729 1.8906 0.9696 -177.7669 179.0413 -1.7258 -1.301 177.9319 -179.9972 0.0217 -0.0141 -179.9953 0.0461 -179.9067 -179.9697 0.0776 -179.9529 0.0101 -0.0095 179.9535 -0.1471 179.8946 179.9138 -0.0445 176.284 1.2513 -4.9578 -179.9906 179.5302 -0.5772 0.2778 -179.8296 -0.2843 -177.4238 179.8411 2.7016 5.2285 -177.6686 179.8378 -3.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 223 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14170 LenP2D= 44337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.82D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 124 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00009525 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.67541 2.80545 2.66750 2.81335 2.65688 2.79298 2.67449 2.80031 2.67922 2.80590 2.56922 2.59983 2.75566 2.74274 2.72647 2.72109 2.70104 2.82842 2.67803 2.67859 2.60971 2.06102 2.69677 2.60923 2.06542 2.63762 2.06927 2.65735 2.06451 2.67170 2.06642 2.68990 2.69398 2.08524 2.08395 2.06994 2.09112 2.08234 2.08023 2.08754 2.09039 2.08007 2.08685 2.08940 2.08034 1.85099 1.84924 2.05921 2.00261 1.98233 2.07684 2.05199 2.08402 2.14663 2.10808 2.06179 2.11293 2.13419 2.00414 2.14485 2.07264 2.13112 2.07718 2.05387 2.11513 2.11390 2.22284 1.91972 2.14056 1.92489 2.22825 2.12970 2.04907 2.10838 2.12561 2.08339 2.09696 2.10265 2.10019 2.09963 2.08314 2.11147 2.12094 2.05014 2.02606 2.16287 2.09255 2.06078 2.11161 2.10915 1.87936 1.90434 1.90369 1.90021 1.89991 1.97405 2.09291 2.11739 2.07275 2.15486 2.01390 2.11432 1.92867 1.93869 1.82705 1.91258 1.91907 1.93655 1.93664 1.91816 1.83916 1.92156 1.92912 1.91773 1.92794 1.91960 1.84026 1.92283 1.93019 1.92156 3.12807 -0.02575 0.03249 -2.02733 2.09160 0.01176 3.12520 -0.02724 2.03525 -2.08879 -2.39421 0.81029 0.96079 -1.16584 3.02615 2.06868 -1.13389 1.01145 -1.11798 3.09991 1.97827 -1.18085 1.03397 -1.09227 3.11973 0.05293 -3.08733 0.01940 -3.13801 -3.12633 0.04476 0.04944 -3.06266 -0.08417 3.05598 3.02193 -0.12111 -0.03976 3.07645 3.13795 -0.02902 -0.02182 3.13610 3.08941 -0.03586 0.02097 3.14144 -3.09104 0.02943 -0.71073 2.35815 2.43221 -0.78210 3.11336 -0.00508 0.04219 -3.07625 -3.11472 -0.01246 -0.04602 3.05624 3.13253 0.00458 0.01630 -3.11165 0.00903 -3.10628 3.13908 0.02377 -3.12473 0.00037 -0.01429 3.11081 -0.05642 3.10187 3.10637 -0.01853 3.09832 0.01761 -0.06621 3.13627 -3.09147 -0.01009 0.08791 -3.11390 -0.01320 -3.13772 -3.08962 0.06905 0.00673 3.13100 3.08565 -0.07327 -0.00044 -0.00007 -0.00048 -0.00006 0.00039 0.00071 0.00019 -0.00016 -0.00070 0.00009 0.00023 -0.00031 -0.00057 -0.00004 0.00029 0.00038 0.00008 -0.00037 0.00046 -0.00029 -0.00011 0.00006 0.00055 -0.00012 0.00005 0.00040 0.00003 -0.00039 0.00003 0.00033 0.00012 0.00080 0.00001 0.00001 -0.00001 -0.00002 0.00020 -0.00061 0.00011 0.00012 0.00014 0.00002 0.00011 0.00008 0.00004 0.00016 0.00017 0.00210 -0.00024 -0.00036 0.00001 0.00010 0.00010 -0.00020 0.00001 0.00012 -0.00013 -0.00006 0.00016 -0.00010 0.00002 -0.00007 0.00004 0.00001 -0.00017 0.00016 0.00017 -0.00010 -0.00007 -0.00010 0.00022 -0.00011 0.00006 -0.00021 0.00016 -0.00014 -0.00002 0.00017 -0.00020 -0.00007 0.00028 0.00035 -0.00008 -0.00027 -0.00150 0.00203 -0.00053 0.00052 -0.00086 0.00033 -0.00011 0.00005 0.00003 0.00003 0.00004 -0.00003 0.00163 -0.00164 0.00001 -0.00003 -0.00001 0.00004 -0.00066 0.00051 0.00001 -0.00001 -0.00011 0.00025 -0.00007 0.00011 -0.00004 -0.00006 0.00006 0.00001 -0.00025 0.00006 0.00014 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00114 0.00135 0.00020 0.00032 -0.00025 0.00015 -0.00008 0.00005 0.00010 0.00006 0.00009 0.00045 -0.00001 0.00008 -0.00009 0.00002 -0.00007 0.00003 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00006 0.00004 -0.00004 0.00006 -0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00002 0.00004 0.00029 0.00025 0.00020 0.00016 0.00005 -0.00007 0.00010 -0.00003 0.00006 -0.00002 0.00002 -0.00006 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00007 -0.00005 -0.00034 -0.00007 -0.00022 0.00005 -0.00005 -0.00015 0.00003 -0.00007 0.00025 -0.00009 0.00049 0.00016 -0.00021 0.00016 -0.00044 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 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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 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00018 0.00020 0.00012 0.00012 0.00012 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.67541 2.80545 2.66750 2.81335 2.65686 2.79297 2.67449 2.80031 2.67923 2.80590 2.56922 2.59983 2.75566 2.74274 2.72647 2.72108 2.70104 2.82842 2.67802 2.67859 2.60971 2.06102 2.69677 2.60923 2.06542 2.63762 2.06927 2.65737 2.06451 2.67169 2.06642 2.68987 2.69399 2.08524 2.08395 2.06994 2.09113 2.08235 2.08023 2.08754 2.09039 2.08007 2.08685 2.08939 2.08034 1.85099 1.84924 2.05915 2.00262 1.98234 2.07684 2.05199 2.08402 2.14663 2.10808 2.06179 2.11293 2.13419 2.00414 2.14485 2.07264 2.13112 2.07718 2.05386 2.11514 2.11390 2.22284 1.91972 2.14056 1.92489 2.22825 2.12970 2.04907 2.10838 2.12561 2.08339 2.09696 2.10265 2.10019 2.09963 2.08313 2.11146 2.12094 2.05015 2.02609 2.16283 2.09257 2.06077 2.11163 2.10914 1.87936 1.90434 1.90369 1.90021 1.89991 1.97405 2.09288 2.11742 2.07275 2.15486 2.01390 2.11432 1.92867 1.93868 1.82705 1.91259 1.91907 1.93655 1.93664 1.91816 1.83916 1.92156 1.92912 1.91773 1.92795 1.91960 1.84026 1.92283 1.93019 1.92156 3.12808 -0.02574 0.03248 -2.02735 2.09159 0.01176 3.12519 -0.02722 2.03526 -2.08877 -2.39403 0.81049 0.96091 -1.16572 3.02627 2.06871 -1.13386 1.01141 -1.11802 3.09987 1.97826 -1.18086 1.03398 -1.09226 3.11974 0.05292 -3.08733 0.01940 -3.13801 -3.12633 0.04475 0.04943 -3.06267 -0.08416 3.05599 3.02194 -0.12110 -0.03976 3.07646 3.13796 -0.02902 -0.02182 3.13610 3.08941 -0.03586 0.02097 3.14144 -3.09104 0.02942 -0.71076 2.35813 2.43218 -0.78212 3.11336 -0.00508 0.04219 -3.07625 -3.11473 -0.01246 -0.04603 3.05625 3.13253 0.00458 0.01630 -3.11165 0.00902 -3.10628 3.13908 0.02377 -3.12473 0.00037 -0.01429 3.11081 -0.05641 3.10187 3.10638 -0.01852 3.09832 0.01762 -0.06621 3.13627 -3.09145 -0.01008 0.08792 -3.11390 -0.01323 -3.13774 -3.08962 0.06905 0.00673 3.13100 3.08566 -0.07327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002098 0.000367 0.000862 0.000095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.733873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 22 23 23 23 24 24 24 25 25 25 12 20 13 20 18 23 19 24 21 25 9 22 8 9 11 14 15 10 16 17 12 26 13 14 27 22 28 19 29 18 30 21 21 31 32 33 34 35 36 37 38 39 40 41 42 1.4158 1.4846 1.4116 1.4888 1.406 1.478 1.4153 1.4819 1.4178 1.4848 1.3596 1.3758 1.4582 1.4514 1.4428 1.4399 1.4293 1.4967 1.4172 1.4174 1.381 1.0906 1.4271 1.3807 1.093 1.3958 1.095 1.4062 1.0925 1.4138 1.0935 1.4234 1.4256 1.1035 1.1028 1.0954 1.1066 1.1019 1.1008 1.1047 1.1062 1.1007 1.1043 1.1057 1.1009 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 13 18 19 21 9 8 8 9 7 7 14 6 6 7 9 9 16 7 7 12 1 1 11 2 2 12 8 8 13 8 8 22 10 10 19 10 10 18 3 3 17 4 4 16 1 1 1 2 2 31 5 5 18 6 6 15 3 3 3 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 1 2 3 4 5 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 20 23 24 25 22 9 11 11 14 15 15 7 10 10 16 17 17 12 26 26 11 13 13 12 14 14 13 27 27 22 28 28 19 29 29 18 30 30 17 21 21 16 21 21 2 31 32 31 32 32 18 19 19 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 106.0541 105.9536 117.9841 114.7412 113.5793 118.9939 117.5706 119.4058 122.9928 120.784 118.1318 121.0622 122.2802 114.8287 122.891 118.7534 122.1044 119.0135 117.6778 121.1883 121.1176 127.3593 109.9919 122.6449 110.2878 127.6695 122.0228 117.4033 120.8014 121.7885 119.3692 120.1467 120.4729 120.3322 120.2997 119.355 120.978 121.5208 117.4646 116.0845 123.9235 119.8944 118.0741 120.9865 120.8455 107.6794 109.1106 109.0733 108.874 108.8568 113.1047 119.915 121.3178 118.7598 123.4641 115.3881 121.1415 110.5048 111.0788 104.682 109.5829 109.9546 110.9561 110.9611 109.9024 105.376 110.097 110.5306 109.8776 110.463 109.9852 105.4389 110.1702 110.5918 110.0974 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0021|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0015|-DE/DX = 0.002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0003|-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 = 0.0016|-DE/DX = -0.0016|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 20 20 12 12 12 20 20 13 13 13 23 23 18 18 18 24 24 19 19 19 25 25 21 21 21 22 22 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 14 14 6 6 7 7 9 9 17 17 9 9 16 16 7 7 26 26 1 1 11 11 2 2 12 12 8 8 28 28 10 10 29 29 10 10 30 30 3 3 17 17 4 4 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 20 20 20 13 13 20 20 20 18 18 23 23 23 19 19 24 24 24 21 21 25 25 25 9 9 22 22 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 22 22 22 22 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 11 13 2 31 32 12 14 1 31 32 17 21 34 35 36 16 21 37 38 39 18 19 40 41 42 7 10 15 33 14 15 14 15 6 10 6 10 12 26 12 26 13 27 13 27 22 28 22 28 16 17 16 17 19 29 19 29 18 30 18 30 1 13 1 13 2 14 2 14 8 27 8 27 6 33 6 33 4 21 4 21 3 21 3 21 5 19 5 19 5 18 5 179.2251 -1.4753 1.8616 -116.1577 119.84 0.6741 179.0608 -1.5606 116.6112 -119.6786 -137.1782 46.4264 55.0493 -66.7976 173.3857 118.5267 -64.9672 57.9518 -64.0555 177.6116 113.3463 -67.6579 59.2422 -62.5825 178.7475 3.0326 -176.8909 1.1117 -179.7946 -179.1257 2.5643 2.8325 -175.4776 -4.8224 175.0949 173.1437 -6.939 -2.278 176.2678 179.7916 -1.6626 -1.25 179.6852 177.0102 -2.0546 1.2017 179.9912 -177.1034 1.6861 -40.7219 135.1121 139.3551 -44.8108 178.3824 -0.2911 2.4175 -176.256 -178.4606 -0.7139 -2.637 175.1097 179.4807 0.2624 0.9338 -178.2845 0.5171 -177.9767 179.856 1.3621 -179.0337 0.0212 -0.8185 178.2364 -3.2326 177.724 177.982 -1.0614 177.5204 1.0091 -3.7936 179.6951 -177.1282 -0.5781 5.0366 -178.4133 -0.7565 -179.778 -177.022 3.9565 0.3857 179.3929 176.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0014|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 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6.713713 7.290087 4.319460 3.032288 3.031699 4.327333 6.691520 8.549230 6.943354 7.908525 9.349989 1.103460 9.061278 7.745742 9.161423 11.782006 10.435105 4.780585 4.805547 7.037550 9.051212 6.154036 0.000000 2.118980 2.119857 8.377256 10.418399 10.227801 7.782376 5.379240 5.358760 6.752355 7.366318 4.350258 3.057828 3.052991 4.340294 6.687188 8.448867 7.269458 8.231072 9.288247 1.102780 9.181234 7.732799 9.793067 11.717203 10.345511 4.799535 4.804215 7.022783 8.811776 6.705753 1.840865 0.000000 7.523132 7.148332 7.973597 6.794713 8.415243 2.093987 3.896301 3.443409 3.319496 4.500958 5.335176 6.110548 5.840537 4.666262 2.174699 4.811821 5.652874 6.830436 6.138196 8.106860 7.059958 1.095364 8.934366 7.474188 9.187356 5.962262 4.866903 2.517622 4.282659 5.847738 8.772364 8.742284 0.000000 8.179138 9.832800 2.134180 5.399292 3.256389 6.727679 6.766930 8.016599 6.043471 4.826142 6.631963 7.716664 8.794224 8.961806 8.512409 5.107168 3.717951 2.742002 4.448792 9.500834 3.264046 7.925298 1.106576 5.294747 4.607114 5.927023 9.926018 9.517899 6.111532 3.912950 9.588318 10.292416 8.558006 0.000000 8.339823 10.281151 2.137792 5.026986 2.256702 7.463722 7.334047 8.717814 6.647205 5.248176 6.979361 8.060235 9.301723 9.625361 9.335431 5.278693 4.180669 2.830897 4.293629 9.756383 2.912204 8.755817 1.101929 5.023793 3.258088 6.073779 10.661723 10.398150 6.301401 4.584392 9.913375 10.401356 9.444899 1.804480 0.000000 7.805236 9.698159 2.054494 6.459346 3.886258 7.782060 7.270863 8.564927 6.851913 5.665467 6.775670 7.658296 8.855550 9.290048 9.310855 6.119428 4.339306 3.338040 5.460275 9.112913 4.085110 8.940652 1.100812 6.574457 4.858523 5.954756 10.296941 10.318150 7.197074 4.293702 9.078348 9.847735 9.711618 1.807688 1.814859 0.000000 9.920121 11.482768 4.932137 2.141829 2.409053 6.526221 7.584711 8.826542 6.340567 5.000652 7.842078 9.196609 10.223228 10.097299 8.919421 3.979621 5.034757 4.119491 2.721558 11.339137 2.829047 7.862232 4.732671 1.104681 3.052543 7.139023 11.028764 9.944217 4.414712 6.024589 11.837976 11.885003 8.175596 4.565940 4.154249 5.790853 0.000000 9.975787 11.209023 5.707383 2.129696 3.769315 5.504666 7.075260 8.123662 5.682167 4.623708 7.655922 9.036548 9.861502 9.497316 7.945413 3.477099 5.074325 4.617821 2.751430 11.301300 3.513396 6.735965 5.734418 1.106189 4.512971 7.172491 10.322174 8.890995 3.546441 6.067227 11.865386 11.883514 6.855372 5.344168 5.440156 6.828139 1.812112 0.000000 10.654507 12.067656 6.438391 2.067001 3.879697 6.728311 8.080373 9.204508 6.774854 5.631745 8.487793 9.844796 10.772581 10.524090 9.127494 4.323210 6.066269 5.412790 3.332078 12.031413 4.051028 7.970960 6.449727 1.100725 4.028484 7.880216 11.390301 10.092052 4.324440 7.132666 12.659694 12.485370 8.129934 6.305502 5.883656 7.521514 1.812402 1.806448 0.000000 8.712776 10.583160 4.659236 2.452340 2.137916 6.956357 7.251039 8.622447 6.356124 4.978368 7.076554 8.287576 9.494886 9.674477 9.061537 4.081538 4.920715 3.954606 2.839896 10.173162 2.706992 8.287184 4.940763 3.066409 1.104313 6.176762 10.692568 10.131729 4.623149 5.898294 10.745212 10.504990 8.848203 5.386070 4.230947 5.834835 2.849707 4.091516 3.326886 0.000000 7.729314 9.826464 3.666026 3.800485 2.132925 7.276452 6.989010 8.432106 6.380063 4.990671 6.481770 7.550904 8.883414 9.299039 9.129049 4.574566 4.503035 3.416160 3.512372 9.206985 2.725592 8.582411 4.069179 4.510709 1.105661 5.450354 10.371256 10.216363 5.375150 5.262460 9.665096 9.534604 9.316032 4.832558 3.418602 4.737197 4.073273 5.397470 5.001711 1.812185 0.000000 9.432363 11.476165 4.508016 3.913028 2.070482 8.225518 8.346988 9.776584 7.523726 6.054354 8.016034 9.168100 10.463483 10.765854 10.313883 5.397857 5.599700 4.327920 4.065836 10.916194 3.327261 9.586909 4.328610 4.028696 1.100871 7.024671 11.820797 11.404307 6.117879 6.423140 11.341141 11.294787 10.190699 4.900564 3.357102 5.045831 3.314529 5.000120 4.333827 1.812890 1.808563 0.000000 0.3707670 0.1173592 0.0974882 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= 275 275 275 275 276 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14032 LenP2D= 43692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.95D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.23940819016 -1163.29584330047 -0.056435110306 -1163.45493592313 -0.159092622662 -1163.46972399432 -0.014788071186 -1163.52470078003 -0.054976785711 -1163.52776954252 -0.003068762496 -1163.52810552901 -0.000335986487 -1163.52818687152 -0.000081342508 -1163.52819432206 -0.000007450540 -1163.52818073080 0.000013591262 -1163.52818127853 -0.000000547737 -1163.52818126725 0.000000011287 -1163.52818162533 -0.000000358085 -1163.52818164024 -0.000000014905 -1163.52818164093 -0.000000000691 -1163.52818164098 -0.000000000053 -1163.52818164102 -0.000000000038 -1163.52818164 17 1.159330541408e+03 -6.952286047212e+03 2.512230032655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.62129718e-04 -1.41147672e+00 -3.53390194e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 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 1 1 0.007810709 -0.012374287 -0.001749909 -0.016528388 -0.001683701 -0.000629793 0.001090985 -0.005864754 0.009344966 0.001096584 -0.007316094 -0.009741319 0.010480633 0.001537744 -0.000932203 0.001502115 0.014398621 0.000781623 0.013455531 -0.005437747 0.000787025 -0.017723207 0.003332288 0.000222768 0.000855492 -0.005953307 -0.000656142 -0.012288507 0.004856043 0.000844504 0.012336431 0.008655347 0.001350673 -0.019224306 0.010067040 0.000971586 0.019293702 -0.011114054 -0.001082494 0.005532481 0.015162458 0.002320945 -0.005948037 -0.000755881 -0.000103215 -0.000267340 0.000510005 0.000883199 0.001200812 -0.000856463 -0.004108460 -0.015598619 0.010123927 -0.000525325 -0.015209161 0.003038430 -0.000146440 -0.003879252 -0.006310395 -0.001060769 -0.007620885 0.008516677 0.006091831 0.010135003 0.007032697 0.000788865 0.000098605 -0.000335627 0.014013780 0.004124341 -0.000311289 -0.009940835 0.011095734 0.001524378 0.000159589 0.000668848 -0.000948288 -0.000225150 -0.004410246 0.001461000 0.000086285 -0.003858946 0.003006774 0.000428301 0.000225623 0.000815295 -0.002186653 -0.000497703 -0.001124676 0.002382104 -0.003502515 -0.006153600 -0.002281146 -0.003572762 -0.006523581 0.000204846 -0.001472582 -0.000566230 -0.000148887 0.004419196 -0.001390328 0.001534317 0.005431000 -0.007169926 -0.001165123 0.006196514 -0.005103977 0.002637413 0.004548380 0.000057533 0.002156350 0.004208679 0.007388033 0.002057182 0.008677729 0.003574464 -0.001565398 -0.001130228 -0.001456926 -0.006669036 -0.004815342 -0.008289323 0.000244418 0.003062898 -0.008018297 -0.005374273 0.019293702 0.006633207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.54704334259 -1163.54704400547 -0.000000662877 -1163.54708028870 -0.000036283233 -1163.54708085283 -0.000000564129 -1163.54708068304 0.000000169794 -1163.54708096448 -0.000000281442 -1163.54708097122 -0.000000006734 -1163.54708097136 -0.000000000140 -1163.54708097146 -0.000000000105 -1163.54708097147 -0.000000000006 -1163.54708097 10 1.158142331579e+03 -6.887378391480e+03 2.480618458427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825191 -18.822651 -18.785440 -18.779366 -18.777664 -13.991189 -10.028782 -9.985854 -9.982739 -9.962651 -9.959645 -9.958643 -9.948158 -9.941735 -9.936892 -9.935611 -9.933315 -9.932638 -9.929028 -9.923654 -9.921089 -9.916516 -9.911437 -9.901816 -9.896963 -1.042215 -0.967656 -0.959316 -0.950866 -0.939849 -0.862575 -0.798070 -0.776105 -0.728741 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0.268889 0.275266 0.281608 0.284084 0.285569 0.298943 0.301953 0.307282 0.310669 0.315127 0.322011 0.324426 0.330164 0.333911 0.338141 0.342508 0.349099 0.360026 0.363519 0.371458 0.376029 0.381388 0.388302 0.391377 0.394305 0.397752 0.400429 0.405979 0.413879 0.417536 0.419058 0.425639 0.445383 0.449583 0.456000 0.471738 0.481830 0.483722 0.490870 0.495855 0.511190 0.516107 0.524625 0.541816 0.549982 0.551451 0.566153 0.576933 0.585774 0.600858 0.610369 0.619442 0.632022 0.638394 0.645188 0.657103 0.661033 0.687875 0.712859 0.724103 0.735958 0.755019 0.757236 0.778588 0.787154 0.795263 0.799253 0.803707 0.812310 0.818048 0.823403 0.840624 0.847048 0.860074 0.877562 0.892556 0.903021 0.911349 0.926411 0.936169 0.949536 0.950944 0.961710 0.966757 0.971565 0.978259 1.006734 1.015678 1.035437 1.038572 1.058003 1.066915 1.071298 1.077645 1.099335 1.103272 1.120456 1.124410 1.133398 1.143466 1.147104 1.157597 1.169544 1.176057 1.184635 1.186048 1.210511 1.215193 1.224288 1.253920 1.329600 1.348942 1.371108 1.413365 1.423418 1.496920 1.718807 1.741538 1.749873 1.756276 1.783993 22.254286 22.401386 22.444908 22.476022 22.517287 22.528679 22.535487 22.540294 22.552890 22.582358 22.589497 22.661853 22.688172 22.695763 22.716362 22.722175 22.734197 22.780364 22.802127 31.552438 41.518410 41.534446 41.544740 41.561363 41.579370 29.116222 29.116232 29.117605 29.117199 29.117506 22.045661 15.959521 15.953406 15.953415 15.955646 15.954816 15.955279 15.953811 15.958503 15.958489 15.954347 15.958448 15.953583 15.955136 15.953514 15.952982 15.953632 15.953375 15.952825 15.952776 2.311494 2.410540 2.816868 2.538547 2.649720 1.794149 1.625709 1.595061 1.682801 1.753179 1.730243 1.722734 1.731643 1.701683 1.679071 1.652438 1.661458 1.802985 1.749443 1.569741 1.665935 1.686163 1.862864 1.394654 1.215517 1.480523 1.539887 1.563516 1.699720 1.518755 1.553421 1.332167 1.554089 1.296675 1.668509 1.255982 1.222888 1.395327 1.319946 1.205010 1.122229 1.389096 1.393070 1.406759 1.308269 1.688810 1.420852 2.110789 2.187933 1.533530 1.633280 1.906458 1.756159 1.562051 1.607371 1.510278 2.123050 1.845357 2.141352 1.706052 1.913266 1.924159 1.680511 1.815503 1.643904 1.708682 1.576179 1.640764 1.670960 2.163386 2.000520 2.377537 1.991171 1.924605 1.992345 2.188530 1.735643 1.351597 1.425633 1.492294 1.421460 1.237699 1.411797 1.779424 1.280103 1.397554 1.516698 1.052349 1.296484 1.390601 1.395774 1.640857 1.433626 1.416661 1.683615 1.776387 1.811881 1.444769 1.560389 1.673095 2.091647 1.467407 1.583713 1.160670 1.547163 1.874187 1.633439 1.287090 1.762745 1.347327 1.334964 1.744555 1.430150 1.378928 1.673341 2.030945 1.463589 1.511837 1.770574 1.508970 1.998895 1.984567 1.809706 1.879226 1.718740 1.875748 1.751537 2.090260 1.716798 1.784236 1.714201 1.575932 1.615093 1.573100 1.821723 1.751050 1.940728 1.796017 1.869768 2.345099 1.826191 2.154225 2.268520 2.083096 2.538533 2.068264 2.221046 1.955130 1.789997 1.883198 1.825237 1.885347 1.961674 2.382217 1.938982 1.949339 2.041995 2.214541 2.354569 2.257452 2.592100 2.075312 2.554906 2.748909 2.910568 2.430015 2.236649 2.886685 2.852759 2.159583 2.220176 2.365706 2.178230 2.445846 2.566869 2.250642 2.257365 2.488046 2.471716 2.452470 2.664583 2.472675 2.616163 2.594582 2.687739 2.479459 2.738101 2.823642 2.897777 2.814403 2.852690 2.641239 2.780075 2.733235 2.838108 2.699269 2.648886 2.726687 2.745184 2.830650 2.835174 2.963846 2.915019 2.717713 2.664620 2.660992 2.638831 2.974564 2.583013 2.947214 2.894143 2.819287 2.940902 2.786297 2.744919 2.674744 2.734258 2.764902 2.707833 2.978769 2.858485 2.805883 3.174735 2.904283 2.821616 2.970478 2.964788 2.949988 3.822291 5.389667 5.333506 5.472024 5.475384 5.449681 57.408440 57.404857 57.393057 57.402962 57.392403 57.391699 57.398919 57.404137 57.399967 57.411252 57.411925 57.403631 57.405135 57.401702 57.397097 57.398009 57.397728 57.380443 57.384190 80.069477 105.844734 105.838615 105.843264 105.840485 105.840201 1.158142331579D+03 PT62723S 2017-11-30T15:53:26.000+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 38 39 40 41 42 O O O O O N 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 H H -0.242184 -0.242418 -0.253388 -0.287235 -0.310049 0.013082 0.200293 0.475891 -0.149565 0.462941 -0.468767 0.167793 0.177599 -0.558842 -0.357808 -0.571701 -0.551305 0.245479 0.280708 -0.219909 -0.006761 -0.402749 -0.504465 -0.541590 -0.536749 0.283409 0.263502 0.237345 0.275862 0.279224 0.243473 0.243441 0.242009 0.246775 0.215381 0.225101 0.260444 0.228796 0.225533 0.259517 0.220406 0.231480 0.00000 -13.99119 -10.02878 -9.98585 -9.98274 -9.96265 -9.95965 -9.95864 -9.94816 -9.94174 -9.93689 -9.93561 -9.93331 -9.93264 -9.92903 -9.92365 -9.92109 -9.91652 -9.91144 -9.90182 -9.89696 -1.04221 -0.96766 -0.95932 -0.95087 -0.93985 -0.86257 -0.79807 -0.77610 -0.72874 -0.71743 -0.69213 -0.68389 -0.66930 -0.64681 -0.63803 -0.61414 -0.61305 -0.58341 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41.57937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85925 0.95434 0.90932 1.01654 1.06474 1.32515 0.22525 0.30334 0.46695 1.13241 0.85925 0.95439 0.90932 1.12864 0.95409 1.32359 0.36048 0.16673 0.46947 1.13232 0.85941 0.94231 0.90558 1.12862 1.15939 1.14084 0.31355 0.37695 0.33001 1.13234 0.85941 0.94074 0.91776 1.03272 1.26954 1.12219 0.21620 0.42700 0.38735 1.13232 0.85943 0.93750 0.92425 1.08921 1.20793 1.12942 0.32394 0.37273 0.33595 1.15976 0.83029 0.88626 0.76154 1.11350 0.97278 0.83656 0.20133 -0.01294 0.28353 1.17433 0.81377 0.74514 0.50380 0.90955 0.90536 0.79143 -0.15738 -0.10718 0.22427 1.17436 0.81387 0.75382 0.43378 0.90487 0.92578 0.76955 -0.32970 -0.14257 0.20603 1.17438 0.81376 0.76013 0.46328 0.92021 0.87592 0.76861 -0.01855 0.07334 0.25464 1.17434 0.81385 0.75298 0.43049 0.89154 0.85858 0.85702 -0.10167 -0.01984 -0.11385 1.17427 0.81397 0.74350 0.58587 0.93339 0.91769 0.79587 0.14635 0.15488 0.23266 1.17438 0.81387 0.77069 0.33624 0.97069 0.74284 0.84914 -0.04909 0.00375 0.21515 1.17440 0.81386 0.77261 0.33712 0.78884 0.93273 0.83789 0.03162 -0.07195 0.20327 1.17427 0.81404 0.74093 0.57892 0.93323 0.90491 0.81025 0.15463 0.19480 0.25030 1.17434 0.81399 0.74990 0.55268 0.93953 0.91357 0.77454 0.15875 0.02818 0.24949 1.17434 0.81392 0.74784 0.59121 0.88813 0.87020 0.87145 0.16332 0.20335 0.23964 1.17432 0.81392 0.74473 0.59229 0.90666 0.85024 0.87868 0.19625 0.21218 0.19228 1.17443 0.81387 0.76496 0.36023 0.93576 0.78259 0.81895 -0.04977 0.06706 0.09300 1.17442 0.81385 0.76387 0.35690 0.86952 0.86686 0.80296 -0.04718 0.06068 0.06398 1.17462 0.81398 0.77828 0.62100 0.69522 0.77191 1.02552 0.05602 0.05599 0.21161 1.17436 0.81387 0.75532 0.38637 0.77831 0.86878 0.90630 0.00904 0.15908 0.12522 1.17440 0.81414 0.76489 0.49879 0.87803 0.94589 0.76586 0.14628 0.17376 0.23074 1.17437 0.81431 0.74902 0.68788 0.77529 0.96715 0.88457 0.10396 0.20757 0.15322 1.17438 0.81430 0.74667 0.69572 0.76690 0.91952 0.93947 0.10850 0.17036 0.19218 1.17438 0.81430 0.74687 0.69719 0.96023 0.88448 0.77853 0.20543 0.15494 0.10958 0.50873 0.19399 0.50999 0.23013 0.51435 0.24989 0.50794 0.20696 0.51203 0.19851 0.51381 0.24390 0.51390 0.24306 0.51702 0.24282 0.51270 0.27285 0.50857 0.23295 0.51434 0.25855 0.50969 0.24058 0.51256 0.26122 0.51417 0.25757 0.50921 0.23219 0.51238 0.25798 0.51435 0.25945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N 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 H H -0.257277 -0.258381 -0.288968 -0.305238 -0.312673 -0.032607 0.196908 0.490201 -0.085721 0.456564 -0.498435 0.172339 0.179616 -0.556272 -0.354971 -0.563409 -0.561544 0.238938 0.274119 -0.204145 0.023358 -0.392769 -0.517341 -0.527998 -0.525926 0.297284 0.259874 0.235758 0.285099 0.289463 0.242289 0.243047 0.240158 0.214455 0.258474 0.227115 0.249722 0.226220 0.228254 0.258594 0.229632 0.226193 0.00000 -9.80246074e-02 -6.98404071e-01 1.95242776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2492 -1.7752 0.4963 1.8600 -110.3074 -134.9652 -144.9047 1.1352 -0.8744 0.6304 19.7517 -4.9061 -14.8456 1.1352 -0.8744 0.6304 83.3235 31.0929 53.1520 -36.8336 -33.1616 0.0858 25.8030 -7.7846 4.3146 4.5389 -9457.8504 -2670.3430 -986.5031 197.5201 141.6123 76.4563 274.7971 349.4089 273.8077 -1649.1955 -1801.9299 -615.6285 73.4361 56.8996 -10.3644 0 -1163.547081 5.731E-9 3.641E-4 14.6849146,-3.6475888,-11.0373258,0.8439734,-0.6500599,0.4686845 C01 [X(C19H17N1O5)] -0.0980246 -0.6984041 0.1952428 @ -0.000144306 0.000569006 -0.000029541 0.000608684 0.000132222 -0.000081939 -0.000466240 0.000332147 -0.000571077 0.000559942 -0.000544818 -0.000213890 -0.000545995 0.000509656 -0.001061537 -0.000352184 0.000369435 -0.000180314 -0.000531848 0.000683552 0.000142277 0.000938740 -0.000143991 -0.000095100 0.000472501 -0.000400440 0.000338831 -0.000762240 -0.000443719 0.000280548 -0.000240949 -0.000398774 -0.000083165 0.000646869 -0.000730431 -0.000044456 -0.001038324 0.000259766 0.000130589 -0.000283218 -0.000510651 0.000023470 -0.000454998 0.000057319 -0.000028195 0.000903602 0.000174692 -0.000305797 -0.000371396 0.000174543 -0.000388925 0.000568904 -0.000046620 0.000348280 -0.000599067 0.000683914 0.000226309 -0.000014671 -0.000047657 0.000016057 0.000548994 -0.000390047 0.000321915 0.000642068 -0.000056859 -0.000140736 0.000874070 -0.001113484 0.000340169 -0.000198297 -0.000043731 -0.000171542 0.000056247 -0.000098899 0.000009494 0.000145917 0.000097345 0.000043166 0.000054040 0.000180151 -0.000001242 -0.000061385 -0.000047790 0.000137212 -0.000157263 0.000058006 0.000065434 -0.000003038 -0.000073438 0.000133942 -0.000025008 -0.000015763 -0.000005460 -0.000006949 -0.000022548 0.000029376 0.000017535 -0.000022093 -0.000046046 -0.000290042 0.000222123 0.000098895 -0.000322105 0.000389993 0.000472274 -0.000143841 0.000092158 0.000237628 0.000020878 -0.000089822 0.000085398 0.000019918 0.000078545 0.000155075 -0.000032557 0.000031955 -0.000038949 -0.000011006 0.000165817 -0.000021365 -0.000076528 -0.000036711 -0.000042506 0.000054547 0.000015939 -0.000084558 322.20699999999977 AuxInfo=1/0/N:23,24,25,15,22,14,17,16,11,20,8,10,7,13,12,18,19,9,21,6,3,4,5,2,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:42OOOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s9;s7;s1s11;s2s12;s8s13;s8;s10;s10;s3s17;s4s16;s1s2;s5s18s19;s6s15;s3;s4;s5;s11;s14;s15;s16;s17;s20;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000221307 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:23,24,25,15,22,14,17,16,11,20,8,10,7,13,12,18,19,9,21,6,3,4,5,2,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:42OOOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s9;s7;s1s11;s2s12;s8s13;s8;s10;s10;s3s17;s4s16;s1s2;s5s18s19;s6s15;s3;s4;s5;s11;s14;s15;s16;s17;s20;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28795.inp" -scrdir="/scratch/" chk=000221307-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 000221307 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 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001170 0.000367 0.160540 0.026631 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.229071e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.0704840286 284 668 284 89 89 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,15,22,14,17,16,11,20,8,10,7,13,12,18,19,9,21,6,3,4,5,2,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:42OOOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s9;s7;s1s11;s2s12;s8s13;s8;s10;s10;s3s17;s4s16;s1s2;s5s18s19;s6s15;s3;s4;s5;s11;s14;s15;s16;s17;s20;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400587 0.000000 6.284642 8.159132 0.000000 8.598082 10.034346 4.966679 0.000000 8.230769 10.091319 2.915857 2.891180 0.000000 6.224173 6.494746 5.956178 5.118282 6.439022 0.000000 3.774130 4.216850 5.391611 6.139225 6.682988 2.462255 0.000000 4.200375 3.766212 6.761634 7.338104 8.089064 2.857856 1.458233 0.000000 5.040676 5.668242 4.941396 4.925625 5.766281 1.359574 1.451397 2.488410 0.000000 5.457515 6.604005 3.709859 3.725601 4.269888 2.407823 2.589621 3.889247 1.496735 0.000000 2.506872 3.642505 4.933493 6.456560 6.521547 3.785215 1.442787 2.504814 2.543374 3.053841 0.000000 1.415767 2.329384 5.965539 7.801385 7.766005 4.876846 2.416571 2.801080 3.770734 4.430432 1.381000 0.000000 2.328611 1.411580 7.192774 8.763484 8.978814 5.085965 2.822010 2.410392 4.271332 5.280466 2.463715 1.427070 0.000000 3.638727 2.506218 7.567681 8.598689 9.154481 4.297577 2.519760 1.439937 3.819402 5.104605 2.904316 2.456142 1.380742 0.000000 5.627583 4.994758 7.523760 7.436306 8.559938 2.441032 2.476874 1.429327 2.804630 4.296561 3.794219 4.228427 3.729848 2.498052 0.000000 6.616518 7.800319 4.236152 2.419431 3.762896 2.881192 3.758663 4.944760 2.507829 1.417151 4.265073 5.633483 6.473927 6.226780 5.111878 0.000000 5.203519 6.664835 2.392401 4.230050 3.749523 3.608498 3.175144 4.552158 2.550376 1.417447 3.136330 4.420477 5.467460 5.558939 5.201852 2.442542 0.000000 6.149043 7.864070 1.405962 3.757331 2.459511 4.777230 4.550253 5.951954 3.846616 2.463928 4.350556 5.579793 6.742905 6.935254 6.574066 2.833177 1.413804 0.000000 7.382266 8.843855 3.770151 1.415278 2.478622 4.239636 4.966486 6.248578 3.806049 2.449191 5.218212 6.579114 7.577375 7.474478 6.492121 1.406210 2.815384 2.451766 0.000000 1.484581 1.488762 7.678541 9.972035 9.699136 7.118471 4.680435 4.668959 6.076429 6.716121 3.670256 2.317514 2.316076 3.670392 6.033281 7.901932 6.545070 7.565072 8.764310 0.000000 7.170999 8.874628 2.497334 2.472407 1.417781 5.050214 5.300613 6.689798 4.349136 2.852909 5.256452 6.557001 7.699697 7.792652 7.142388 2.462812 2.455816 1.423433 1.425592 8.610382 0.000000 6.444162 6.195060 7.149800 6.426015 7.807663 1.375770 2.802405 2.438850 2.356793 3.688669 4.242305 5.032989 4.847215 3.762888 1.395769 4.230220 4.791189 6.051502 5.604406 7.078942 6.411939 0.000000 7.705151 9.552779 1.477980 5.389536 2.902801 6.985731 6.721836 8.053556 6.130500 4.846519 6.369760 7.400210 8.590060 8.910702 8.701850 5.150356 3.626501 2.472092 4.417710 9.071169 3.057423 8.209441 0.000000 9.822157 11.238234 5.445543 1.481859 3.092210 5.947701 7.229657 8.389322 5.919489 4.711696 7.629203 8.999156 9.937844 9.706652 8.365173 3.495829 5.056846 4.402524 2.440163 11.202064 3.095576 7.240672 5.485445 0.000000 8.481226 10.467221 3.892476 3.125635 1.484819 7.204381 7.285592 8.710110 6.474320 5.023776 6.979484 8.154136 9.427793 9.704142 9.254777 4.379267 4.651966 3.480240 3.106871 9.962717 2.428781 8.554801 4.039500 3.574872 0.000000 2.810335 4.484998 4.071344 5.838234 5.621704 4.160867 2.213796 3.502515 2.812493 2.748581 1.090645 2.157185 3.453538 3.994244 4.683187 3.868295 2.544641 3.541858 4.582563 4.201310 4.444972 4.895791 5.540556 7.021592 6.008270 0.000000 4.493001 2.825412 8.609774 9.511302 10.186751 4.944601 3.513284 2.209027 4.695839 6.063643 3.997164 3.454794 2.165873 1.092975 2.752222 7.135732 6.577751 7.969947 8.429266 4.217750 8.809543 4.139321 9.925664 10.592702 10.754483 5.086848 0.000000 6.235015 5.186700 8.571742 8.456627 9.647837 3.422774 3.478161 2.194103 3.898713 5.388583 4.691023 4.892625 4.104608 2.737446 1.095010 6.169133 6.273968 7.653153 7.556741 6.406394 8.230710 2.167348 9.737451 9.358160 10.344191 5.650333 2.536924 0.000000 7.126283 8.073829 5.328198 2.625618 4.638379 2.643701 4.005157 4.968440 2.713531 2.182677 4.736711 6.048565 6.720985 6.303630 4.892238 1.092491 3.437019 3.925066 2.162680 8.320131 3.446594 3.870485 6.212025 3.683348 5.120092 4.518716 7.115518 5.877935 0.000000 4.611542 6.020295 2.554986 5.322251 4.607020 3.939761 3.000710 4.273875 2.804794 2.196721 2.779706 3.883660 4.902396 5.097822 5.080376 3.445340 1.093500 2.149561 3.907208 5.881998 3.429596 4.916436 3.819578 6.104149 5.525003 2.331164 6.108340 6.093883 4.359110 0.000000 2.119966 2.120585 7.844605 10.617962 10.100026 7.774566 5.343701 5.341115 6.713713 7.290088 4.319460 3.032289 3.031699 4.327333 6.691520 8.549230 6.943354 7.908525 9.349989 1.103459 9.061279 7.745741 9.161423 11.782007 10.435105 4.780585 4.805546 7.037550 9.051212 6.154037 0.000000 2.118981 2.119858 8.377257 10.418399 10.227801 7.782376 5.379241 5.358760 6.752355 7.366318 4.350258 3.057828 3.052992 4.340294 6.687188 8.448868 7.269458 8.231072 9.288246 1.102780 9.181235 7.732799 9.793066 11.717203 10.345511 4.799535 4.804215 7.022784 8.811776 6.705753 1.840864 0.000000 7.523132 7.148333 7.973597 6.794712 8.415243 2.093987 3.896300 3.443409 3.319496 4.500958 5.335176 6.110548 5.840537 4.666263 2.174700 4.811822 5.652874 6.830437 6.138196 8.106861 7.059959 1.095364 8.934365 7.474188 9.187356 5.962262 4.866904 2.517622 4.282658 5.847738 8.772364 8.742285 0.000000 8.179137 9.832799 2.134179 5.399291 3.256389 6.727679 6.766930 8.016599 6.043470 4.826141 6.631963 7.716664 8.794223 8.961806 8.512409 5.107168 3.717950 2.742001 4.448791 9.500834 3.264045 7.925297 1.106576 5.294747 4.607114 5.927022 9.926017 9.517898 6.111532 3.912949 9.588318 10.292415 8.558005 0.000000 8.339823 10.281151 2.137792 5.026986 2.256702 7.463722 7.334048 8.717815 6.647205 5.248177 6.979361 8.060235 9.301723 9.625362 9.335431 5.278693 4.180669 2.830896 4.293629 9.756383 2.912204 8.755817 1.101929 5.023793 3.258088 6.073779 10.661724 10.398150 6.301402 4.584392 9.913375 10.401356 9.444899 1.804481 0.000000 7.805236 9.698159 2.054494 6.459346 3.886258 7.782060 7.270863 8.564928 6.851913 5.665467 6.775671 7.658296 8.855550 9.290048 9.310855 6.119428 4.339306 3.338040 5.460275 9.112914 4.085110 8.940651 1.100812 6.574457 4.858523 5.954756 10.296942 10.318151 7.197075 4.293702 9.078348 9.847736 9.711618 1.807688 1.814859 0.000000 9.920121 11.482768 4.932137 2.141829 2.409052 6.526221 7.584711 8.826542 6.340567 5.000651 7.842078 9.196609 10.223228 10.097299 8.919421 3.979621 5.034758 4.119491 2.721559 11.339137 2.829047 7.862232 4.732670 1.104681 3.052543 7.139023 11.028765 9.944217 4.414713 6.024589 11.837976 11.885003 8.175596 4.565940 4.154249 5.790853 0.000000 9.975787 11.209024 5.707384 2.129695 3.769314 5.504667 7.075261 8.123663 5.682167 4.623708 7.655922 9.036548 9.861503 9.497317 7.945414 3.477100 5.074326 4.617821 2.751431 11.301301 3.513396 6.735966 5.734418 1.106189 4.512971 7.172491 10.322175 8.890995 3.546442 6.067228 11.865387 11.883514 6.855372 5.344168 5.440156 6.828140 1.812112 0.000000 10.654507 12.067656 6.438391 2.067001 3.879697 6.728311 8.080374 9.204508 6.774854 5.631745 8.487793 9.844796 10.772581 10.524091 9.127494 4.323210 6.066270 5.412790 3.332078 12.031414 4.051028 7.970960 6.449727 1.100725 4.028485 7.880216 11.390302 10.092051 4.324441 7.132666 12.659695 12.485371 8.129933 6.305501 5.883657 7.521514 1.812402 1.806447 0.000000 8.712775 10.583160 4.659236 2.452341 2.137916 6.956357 7.251039 8.622447 6.356124 4.978368 7.076554 8.287576 9.494886 9.674477 9.061537 4.081537 4.920715 3.954606 2.839896 10.173162 2.706992 8.287184 4.940763 3.066409 1.104313 6.176762 10.692568 10.131729 4.623149 5.898294 10.745212 10.504990 8.848203 5.386070 4.230947 5.834835 2.849708 4.091516 3.326887 0.000000 7.729313 9.826464 3.666026 3.800485 2.132925 7.276451 6.989010 8.432106 6.380062 4.990671 6.481770 7.550904 8.883413 9.299039 9.129049 4.574564 4.503035 3.416159 3.512372 9.206985 2.725591 8.582410 4.069178 4.510708 1.105660 5.450353 10.371256 10.216363 5.375150 5.262459 9.665096 9.534604 9.316031 4.832558 3.418602 4.737197 4.073273 5.397469 5.001711 1.812185 0.000000 9.432363 11.476165 4.508016 3.913028 2.070482 8.225518 8.346988 9.776585 7.523726 6.054354 8.016035 9.168101 10.463484 10.765854 10.313883 5.397856 5.599700 4.327920 4.065836 10.916195 3.327261 9.586909 4.328610 4.028695 1.100871 7.024671 11.820798 11.404306 6.117880 6.423140 11.341142 11.294787 10.190699 4.900564 3.357102 5.045831 3.314528 5.000119 4.333827 1.812890 1.808563 0.000000 C19H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,15,22,14,17,16,11,20,8,10,7,13,12,18,19,9,21,6,3,4,5,2,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:42OOOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s9;s7;s1s11;s2s12;s8s13;s8;s10;s10;s3s17;s4s16;s1s2;s5s18s19;s6s15;s3;s4;s5;s11;s14;s15;s16;s17;s20;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3707670 0.1173592 0.0974882 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= 17020 NPrTT= 88147 LenC2= 14032 LenP2D= 43692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.95D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.28174466117 -1163.32808482553 -0.046340164361 -1163.47699973917 -0.148914913639 -1163.50837020083 -0.031370461658 -1163.54362699319 -0.035256792358 -1163.54683946612 -0.003212472931 -1163.54711068573 -0.000271219614 -1163.54717405377 -0.000063368038 -1163.54718402902 -0.000009975246 -1163.54712454344 0.000059485583 -1163.54713284939 -0.000008305949 -1163.54713014827 0.000002701116 -1163.54713331691 -0.000003168641 -1163.54713333662 -0.000000019708 -1163.54713333737 -0.000000000748 -1163.54713333742 -0.000000000055 -1163.54713333746 -0.000000000040 -1163.54713333752 -0.000000000055 -1163.54713334 18 1.158142012657e+03 -6.887377769001e+03 2.480618138978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 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= 700000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 8.37D+02 1.47D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.37D+02 2.02D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.60D+00 1.07D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.33D-03 4.22D-03. 104 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.87D-07 4.42D-05. 17 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.03D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 4.49D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.038 8.046 272.565 -7.580 8.131 137.825 620.838 36.008 588.424 -20.106 21.644 237.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6656.100S 2017-11-30T16:21:32.000+01:00 -18.82518 -18.82265 -18.78545 -18.77937 -18.77765 -13.99119 -10.02878 -9.98585 -9.98275 -9.96266 -9.95966 -9.95865 -9.94816 -9.94173 -9.93689 -9.93562 -9.93332 -9.93265 -9.92903 -9.92366 -9.92110 -9.91652 -9.91144 -9.90182 -9.89697 -1.04221 -0.96766 -0.95931 -0.95086 -0.93985 -0.86258 -0.79807 -0.77612 -0.72874 -0.71744 -0.69213 -0.68389 -0.66930 -0.64681 -0.63803 -0.61414 -0.61306 -0.58341 -0.58254 -0.56698 -0.53847 -0.52587 -0.50838 -0.48427 -0.47313 -0.47186 -0.46597 -0.45068 -0.44961 -0.42999 -0.42264 -0.41691 -0.41440 -0.41386 -0.40445 -0.39949 -0.39439 -0.39305 -0.38210 -0.38154 -0.37697 -0.37150 -0.36772 -0.35585 -0.34571 -0.33973 -0.33337 -0.33034 -0.32834 -0.32757 -0.31132 -0.30107 -0.29527 -0.28659 -0.27686 -0.26281 -0.25406 -0.24044 -0.21936 -0.21015 -0.20480 -0.19923 -0.19480 -0.18572 -0.08334 -0.05161 -0.04465 -0.02817 -0.00800 0.01564 0.02431 0.04062 0.04351 0.05609 0.06112 0.06545 0.08543 0.09188 0.10769 0.11306 0.11384 0.11882 0.12484 0.12662 0.13393 0.14531 0.14922 0.15122 0.15577 0.15919 0.16587 0.16916 0.16978 0.17425 0.17973 0.18312 0.18620 0.18856 0.19008 0.20270 0.20498 0.21247 0.22150 0.22260 0.22712 0.23156 0.23579 0.23768 0.24173 0.24492 0.25202 0.25389 0.26803 0.26887 0.27526 0.28161 0.28408 0.28557 0.29894 0.30195 0.30729 0.31067 0.31511 0.32202 0.32440 0.33013 0.33390 0.33813 0.34252 0.34909 0.36001 0.36350 0.37145 0.37600 0.38140 0.38827 0.39136 0.39430 0.39774 0.40042 0.40594 0.41388 0.41754 0.41904 0.42562 0.44533 0.44953 0.45598 0.47173 0.48182 0.48374 0.49084 0.49584 0.51120 0.51611 0.52462 0.54180 0.54999 0.55145 0.56619 0.57693 0.58579 0.60086 0.61038 0.61944 0.63202 0.63842 0.64520 0.65711 0.66106 0.68790 0.71288 0.72412 0.73596 0.75504 0.75723 0.77857 0.78715 0.79527 0.79925 0.80372 0.81233 0.81805 0.82340 0.84061 0.84704 0.86009 0.87757 0.89256 0.90302 0.91134 0.92640 0.93617 0.94954 0.95091 0.96168 0.96674 0.97155 0.97826 1.00672 1.01566 1.03542 1.03856 1.05800 1.06693 1.07130 1.07766 1.09933 1.10328 1.12043 1.12440 1.13343 1.14343 1.14711 1.15762 1.16953 1.17604 1.18463 1.18607 1.21050 1.21519 1.22427 1.25393 1.32958 1.34891 1.37110 1.41334 1.42341 1.49689 1.71882 1.74155 1.74987 1.75627 1.78402 22.25428 22.40138 22.44492 22.47602 22.51729 22.52868 22.53549 22.54029 22.55288 22.58235 22.58949 22.66184 22.68817 22.69576 22.71635 22.72217 22.73419 22.78035 22.80212 31.55243 41.51842 41.53445 41.54474 41.56136 41.57938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N 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 H H -0.257353 -0.258444 -0.288934 -0.305271 -0.312633 -0.032502 0.196573 0.490173 -0.085869 0.456855 -0.498254 0.172361 0.179634 -0.556132 -0.354938 -0.563520 -0.561782 0.238877 0.274418 -0.203920 0.023112 -0.392732 -0.517279 -0.527913 -0.525828 0.297265 0.259834 0.235739 0.285099 0.289491 0.242240 0.242992 0.240159 0.214437 0.258448 0.227109 0.249720 0.226188 0.228217 0.258570 0.229619 0.226176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.257353 -0.258444 -0.288934 -0.305271 -0.312633 -0.032502 0.196573 0.490173 -0.085869 0.456855 -0.200990 0.172361 0.179634 -0.296298 -0.119200 -0.278421 -0.272291 0.238877 0.274418 0.281311 0.023112 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