Gaussian 09 GINC-KIMIK2028 CBGUSER 000245189 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.22319999999974 0 1 AuxInfo=1/0/N:21,16,26,29,27,28,24,25,20,19,22,17,11,23,12,10,14,15,13,18,8,9,1,4,5,6,7,3,2/E:(5,6)(7,8)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:51OOOO1O1O1O1NNCCC3C3C3C3CC3C3C3C3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s1s10;;s4s8s12;s9s12;s2s14;s11;s15;s3s5s10;s12;s17s19;s17;s2;s22;s23;s23;s3;s24;s25;s27s28;s10;s11;s8;s16;s16;s16;s19;s20;s21;s21;s21;s22;s22;s1;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5412.inp" -scrdir="/scratch/" chk=000245189.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 000245189 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 12 14 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 11 43 15 22 18 26 13 18 9 9 10 13 32 14 11 18 30 16 31 13 14 19 15 17 33 34 35 20 21 20 36 37 38 39 40 23 41 42 24 25 27 44 28 45 46 47 48 29 49 29 50 51 1.4245 0.9793 1.3784 1.4783 1.3721 1.4555 1.2167 1.2055 1.2174 1.2157 1.4785 1.3957 1.0276 1.4879 1.5654 1.528 1.1332 1.52 1.1199 1.5088 1.4064 1.3938 1.4057 1.4194 1.0993 1.0979 1.0978 1.3965 1.4885 1.4017 1.0918 1.0924 1.1047 1.0996 1.0998 1.5 1.1026 1.108 1.4031 1.4026 1.3971 1.0941 1.3976 1.0881 1.0944 1.0953 1.0953 1.3989 1.0892 1.3989 1.0885 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 15 18 10 10 13 6 6 7 8 8 8 11 11 18 1 1 1 10 10 16 13 13 14 4 4 8 9 9 12 2 2 14 11 11 11 33 33 34 15 15 20 3 3 5 12 12 20 17 17 19 17 17 17 38 38 39 2 2 2 23 23 41 22 22 24 23 23 27 23 23 28 3 3 3 46 46 47 24 24 29 25 25 29 27 27 28 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 43 22 26 13 32 32 7 14 14 11 18 30 18 30 30 10 16 31 16 31 31 14 19 19 8 12 12 12 15 15 14 17 17 33 34 35 34 35 35 20 21 21 5 10 10 20 36 36 19 37 37 38 39 40 39 40 40 23 41 42 41 42 42 24 25 25 27 44 44 28 45 45 46 47 48 47 48 48 29 49 49 29 50 50 28 51 51 111.3906 115.3152 116.6073 119.857 115.6719 121.2371 125.4765 117.6173 116.9 112.1487 108.0565 109.8089 110.0336 107.7483 109.0087 110.7154 111.4295 102.0334 111.386 109.1095 111.7924 121.228 118.8802 119.8574 122.4779 123.4796 113.9033 119.743 120.6133 119.6296 120.7609 118.2074 120.6573 113.0505 110.6944 111.7339 107.7161 106.0191 107.3192 118.5202 120.1803 121.2988 123.3938 108.2061 128.3985 120.3785 120.0307 119.5906 120.9477 119.6943 119.3579 111.6316 112.0175 111.4814 106.6357 107.389 107.4029 103.4386 106.5853 109.224 113.912 112.8248 110.3548 119.6699 120.3329 119.997 119.8768 119.9048 120.2175 119.8514 120.2356 119.9121 109.0057 109.9246 102.4278 110.9253 112.1569 112.0411 120.1172 119.8136 120.0689 120.1288 119.8988 119.972 120.0255 119.9842 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 43 22 22 15 15 15 26 26 18 18 18 13 13 13 32 32 32 10 10 32 32 6 6 7 7 8 8 8 18 18 18 30 30 30 8 8 11 11 30 30 1 1 1 10 10 10 31 31 31 14 14 19 19 13 13 19 19 13 13 14 14 9 9 12 12 2 2 14 14 15 15 21 21 15 15 15 20 20 20 12 12 36 36 2 2 41 41 42 42 22 22 25 25 22 22 24 24 23 23 44 44 23 23 45 45 24 24 49 49 25 25 50 50 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 11 11 11 15 15 22 22 22 18 18 26 26 26 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 16 31 14 17 23 41 42 5 10 46 47 48 11 18 30 11 18 30 4 12 4 12 12 15 12 15 1 16 31 1 16 31 1 16 31 3 5 3 5 3 5 33 34 35 33 34 35 33 34 35 4 8 4 8 9 15 9 15 20 36 20 36 2 17 2 17 20 21 20 21 19 37 19 37 38 39 40 38 39 40 17 37 17 37 24 25 24 25 24 25 27 44 27 44 28 45 28 45 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 51 -69.0801 55.4777 174.913 -86.919 100.0592 163.3618 -76.2405 42.9832 -1.2399 179.1854 -68.8434 52.9357 172.1858 99.9578 -138.5942 -19.807 -100.1 21.348 140.1352 -11.8279 172.3249 -170.6341 13.5187 -124.1981 57.1724 54.9505 -123.679 49.2756 -75.3069 160.8011 -71.0309 164.3866 40.4946 170.2364 45.654 -78.238 167.79 -11.7569 -69.4614 110.9917 48.495 -131.0519 -80.63 40.3176 159.8665 43.5503 164.4979 -75.9532 165.9089 -73.1435 46.4054 80.2253 -103.975 -97.636 78.1637 2.5101 -178.8468 -179.6493 -1.0062 178.8578 -1.0067 0.9666 -178.898 6.0724 178.9229 -172.5586 0.2919 173.4901 -6.1921 0.4608 -179.2214 -0.5098 179.5723 179.1687 -0.7492 15.2355 134.7449 -104.868 -164.4378 -44.9283 75.4588 -0.2001 179.7181 179.665 -0.4168 -87.4963 92.3492 157.2277 -22.9267 30.399 -149.7554 -179.5707 0.7825 0.5832 -179.0636 179.479 -0.8504 -0.6759 178.9946 -0.1392 -179.9463 179.5065 -0.3006 0.3252 -179.8959 -179.3464 0.4325 -0.2119 179.9698 179.5947 -0.2236 0.1185 179.9368 -179.6602 0.1581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18552 LenP2D= 55566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.35D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00182 0.00265 0.00373 0.00451 0.00716 0.00836 0.00932 0.00974 0.01120 0.01261 0.01465 0.01532 0.01543 0.01647 0.01719 0.01788 0.01968 0.02036 0.02054 0.02066 0.02084 0.02089 0.02093 0.02104 0.02105 0.02109 0.02113 0.02117 0.02129 0.02284 0.02818 0.03849 0.04028 0.04270 0.04555 0.04723 0.04994 0.05567 0.05673 0.05688 0.06564 0.07129 0.07273 0.07289 0.07331 0.07641 0.08896 0.10212 0.10669 0.11232 0.13791 0.15060 0.15383 0.15910 0.15963 0.15992 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16028 0.16036 0.16067 0.16077 0.16297 0.17109 0.18124 0.18590 0.20827 0.21980 0.22001 0.22304 0.22380 0.22823 0.23288 0.23493 0.23541 0.24582 0.24732 0.24811 0.24933 0.24956 0.25046 0.25075 0.25272 0.25442 0.26190 0.26816 0.27409 0.28028 0.30161 0.30480 0.31149 0.31331 0.31576 0.31659 0.32872 0.33047 0.33225 0.33400 0.33690 0.33697 0.33725 0.33867 0.33928 0.34010 0.34198 0.34215 0.34300 0.34409 0.34535 0.34607 0.34902 0.34951 0.34980 0.35029 0.35164 0.35478 0.38066 0.39777 0.40723 0.41542 0.41675 0.41891 0.43144 0.44044 0.44974 0.45169 0.45361 0.45587 0.45774 0.46028 0.46121 0.48081 0.49220 0.50291 0.51566 0.56423 0.75430 0.91798 0.97097 1.01264 RFO step: Lambda=-1.05409023D-07. 1 2 3 0.00188707 0.00000199 0.00000000 0.00000127 0.00000003 0.00000003 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 R46 R47 R48 R49 R50 R51 R52 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.78554 1.87505 2.65099 2.86380 2.60742 2.80887 2.39513 2.36927 2.43360 2.43043 2.77783 2.62491 1.94327 2.80543 2.96038 2.89305 2.09162 2.89808 2.08376 2.85532 2.67486 2.67079 2.68040 2.69571 2.08947 2.08538 2.08518 2.67283 2.86188 2.66780 2.06848 2.07077 2.08455 2.08425 2.09256 2.84755 2.09150 2.08663 2.68207 2.67703 2.66672 2.07074 2.67112 2.07369 2.08298 2.08328 2.07537 2.67533 2.07040 2.67143 2.07060 2.07106 1.88624 2.02547 2.02325 2.10656 2.00629 2.08200 2.17713 2.05647 2.04927 1.98140 1.87050 1.90022 1.91119 1.88095 1.91948 1.91771 1.95102 1.80967 1.97053 1.86996 1.93659 2.11807 2.10619 2.05492 2.14726 2.13346 2.00175 2.08337 2.06492 2.13288 2.09295 2.09748 2.08568 1.93957 1.90900 1.94313 1.89450 1.87003 1.90653 2.06293 2.09783 2.12206 2.17094 1.93591 2.17622 2.10670 2.08254 2.09372 2.12315 2.07512 2.08492 1.92968 1.93746 1.94311 1.90219 1.87596 1.87330 1.87694 1.89166 1.86543 1.94690 1.95626 1.92310 2.09346 2.10677 2.08296 2.09761 2.08170 2.10385 2.10321 2.08774 2.09223 1.91597 1.91948 1.82681 1.91300 1.94384 1.94317 2.09802 2.09146 2.09370 2.09246 2.09520 2.09552 2.09209 2.09584 2.09525 -1.22965 0.97240 3.05964 -1.73590 1.53393 3.00696 -1.16911 0.90331 -0.03861 3.08722 -1.05028 1.05588 -3.13830 1.72199 -2.44865 -0.37314 -1.86191 0.25064 2.32615 -0.14932 3.03216 -2.82979 0.35170 -2.25135 0.95695 0.91587 -2.15901 1.14745 -1.04350 3.10242 -0.94209 -3.13304 1.01289 -3.02972 1.06252 -1.07475 3.00298 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0.00000 0.00000 -0.00001 0.00002 0.00002 0.00021 0.00003 -0.00013 0.00006 -0.00010 -0.00001 -0.00008 0.00002 -0.00008 0.00013 -0.00004 0.00000 0.00002 -0.00015 -0.00016 0.00003 0.00004 0.00003 0.00001 -0.00003 0.00005 -0.00006 -0.00001 0.00012 0.00004 -0.00004 -0.00003 -0.00009 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00011 -0.00006 0.00007 0.00002 -0.00002 0.00004 -0.00009 0.00012 -0.00003 -0.00007 0.00000 0.00008 0.00006 -0.00004 -0.00003 0.00002 -0.00014 -0.00007 0.00001 0.00006 0.00012 0.00001 -0.00003 0.00002 0.00010 -0.00003 -0.00007 -0.00013 0.00009 0.00003 0.00040 -0.00031 -0.00011 -0.00021 0.00002 0.00010 -0.00009 -0.00003 0.00021 0.00007 -0.00014 0.00008 -0.00002 0.00009 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00011 0.00014 -0.00010 0.00002 0.00014 -0.00020 0.00004 -0.00012 0.00006 0.00008 0.00015 -0.00014 -0.00001 -0.00002 -0.00002 0.00005 0.00003 -0.00001 -0.00002 0.00005 -0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00097 0.00089 0.00092 0.00161 0.00178 -0.00007 -0.00025 -0.00023 -0.00029 0.00029 0.00133 0.00131 0.00127 -0.00021 -0.00017 -0.00017 -0.00009 -0.00006 -0.00006 -0.00013 0.00012 -0.00024 0.00002 -0.00091 -0.00085 -0.00088 -0.00083 0.00099 0.00115 0.00095 0.00099 0.00115 0.00095 0.00102 0.00118 0.00098 0.00050 0.00108 0.00046 0.00104 0.00043 0.00101 0.00111 0.00088 0.00122 0.00103 0.00081 0.00115 0.00120 0.00098 0.00132 0.00029 0.00004 0.00025 0.00000 0.00025 0.00019 0.00028 0.00023 -0.00006 0.00003 -0.00010 -0.00001 -0.00009 -0.00028 -0.00003 -0.00022 -0.00006 -0.00015 0.00008 -0.00002 0.00004 -0.00002 0.00013 0.00008 0.00175 0.00197 0.00194 0.00166 0.00187 0.00184 -0.00003 0.00003 -0.00012 -0.00006 0.00074 0.00088 0.00096 0.00111 0.00091 0.00105 0.00013 0.00006 -0.00001 -0.00008 -0.00018 -0.00027 -0.00004 -0.00013 0.00005 0.00001 0.00012 0.00008 0.00006 0.00003 0.00014 0.00011 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 2.78575 1.87508 2.65086 2.86386 2.60733 2.80886 2.39505 2.36929 2.43352 2.43056 2.77779 2.62491 1.94329 2.80528 2.96022 2.89308 2.09166 2.89811 2.08376 2.85528 2.67491 2.67073 2.68039 2.69583 2.08951 2.08534 2.08514 2.67275 2.86189 2.66781 2.06848 2.07076 2.08452 2.08422 2.09257 2.84757 2.09150 2.08662 2.68209 2.67701 2.66667 2.07072 2.67113 2.07369 2.08297 2.08327 2.07537 2.67533 2.07039 2.67139 2.07059 2.07105 1.88613 2.02541 2.02331 2.10659 2.00627 2.08205 2.17704 2.05659 2.04924 1.98133 1.87050 1.90030 1.91125 1.88092 1.91944 1.91773 1.95089 1.80960 1.97054 1.87002 1.93671 2.11808 2.10616 2.05494 2.14736 2.13343 2.00167 2.08324 2.06501 2.13292 2.09335 2.09717 2.08557 1.93936 1.90903 1.94323 1.89441 1.87000 1.90674 2.06300 2.09768 2.12214 2.17091 1.93599 2.17617 2.10669 2.08255 2.09372 2.12315 2.07514 2.08489 1.92970 1.93750 1.94300 1.90233 1.87585 1.87331 1.87708 1.89146 1.86547 1.94677 1.95632 1.92318 2.09361 2.10663 2.08294 2.09759 2.08168 2.10390 2.10324 2.08773 2.09221 1.91602 1.91944 1.82683 1.91299 1.94387 1.94314 2.09806 2.09145 2.09367 2.09245 2.09520 2.09554 2.09208 2.09584 2.09527 -1.22868 0.97330 3.06056 -1.73429 1.53572 3.00689 -1.16936 0.90307 -0.03890 3.08751 -1.04895 1.05719 -3.13703 1.72178 -2.44883 -0.37331 -1.86200 0.25058 2.32610 -0.14946 3.03229 -2.83002 0.35172 -2.25226 0.95609 0.91499 -2.15984 1.14844 -1.04236 3.10337 -0.94110 -3.13189 1.01384 -3.02870 1.06369 -1.07377 3.00348 -0.15335 -1.12340 2.00295 0.94037 -2.21647 -1.10134 0.98983 3.09883 1.07145 -3.12057 -1.01157 -3.11204 -1.02087 1.08813 0.76368 -2.41771 -2.27964 0.82217 0.15549 -3.05557 -3.08160 -0.00947 3.06281 -0.05587 0.01603 -3.10265 0.05628 3.07032 -3.01654 -0.00250 3.02168 -0.09141 0.00793 -3.10516 -0.00138 -3.14035 3.11130 -0.02768 0.56123 2.67478 -1.52260 -2.55087 -0.43733 1.64848 -0.01094 3.12802 3.10759 -0.03663 -1.28015 1.86229 2.93131 -0.20944 0.76534 -2.37541 3.13943 0.00467 -0.00300 -3.13776 3.13869 -0.00457 -0.00206 3.13786 0.00552 -3.13957 3.14019 -0.00489 0.00460 -3.13867 -3.13532 0.00460 -0.00296 3.13761 -3.14106 -0.00049 -0.00208 3.14053 3.14119 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.009328 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.245430e-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 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 12 14 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 11 43 15 22 18 26 13 18 9 9 10 13 32 14 11 18 30 16 31 13 14 19 15 17 33 34 35 20 21 20 36 37 38 39 40 23 41 42 24 25 27 44 28 45 46 47 48 29 49 29 50 51 1.474 0.9922 1.4028 1.5155 1.3798 1.4864 1.2674 1.2538 1.2878 1.2861 1.47 1.389 1.0283 1.4846 1.5666 1.5309 1.1068 1.5336 1.1027 1.511 1.4155 1.4133 1.4184 1.4265 1.1057 1.1035 1.1034 1.4144 1.5144 1.4117 1.0946 1.0958 1.1031 1.1029 1.1073 1.5069 1.1068 1.1042 1.4193 1.4166 1.4112 1.0958 1.4135 1.0974 1.1023 1.1024 1.0982 1.4157 1.0956 1.4137 1.0957 1.096 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 15 18 10 10 13 6 6 7 8 8 8 11 11 18 1 1 1 10 10 16 13 13 14 4 4 8 9 9 12 2 2 14 11 11 11 33 33 34 15 15 20 3 3 5 12 12 20 17 17 19 17 17 17 38 38 39 2 2 2 23 23 41 22 22 24 23 23 27 23 23 28 3 3 3 46 46 47 24 24 29 25 25 29 27 27 28 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 43 22 26 13 32 32 7 14 14 11 18 30 18 30 30 10 16 31 16 31 31 14 19 19 8 12 12 12 15 15 14 17 17 33 34 35 34 35 35 20 21 21 5 10 10 20 36 36 19 37 37 38 39 40 39 40 40 23 41 42 41 42 42 24 25 25 27 44 44 28 45 45 46 47 48 47 48 48 29 49 49 29 50 50 28 51 51 108.0735 116.0511 115.9235 120.6973 114.9521 119.2901 124.7401 117.8272 117.4147 113.5256 107.1715 108.8746 109.5032 107.7707 109.9779 109.8768 111.7855 103.6863 112.9033 107.141 110.9582 121.3562 120.6755 117.7384 123.0292 122.2382 114.6915 119.3681 118.311 122.2053 119.917 120.1767 119.5005 111.1293 109.3778 111.333 108.5466 107.1449 109.2362 118.1973 120.1966 121.5852 124.3854 110.9194 124.6885 120.7049 119.3209 119.9613 121.6474 118.8954 119.457 110.5625 111.0085 111.3321 108.9874 107.4844 107.332 107.5405 108.3844 106.881 111.5489 112.0856 110.1853 119.9465 120.7088 119.3447 120.1843 119.2726 120.5419 120.5053 119.6185 119.8762 109.7773 109.9782 104.6686 109.607 111.3739 111.3354 120.2077 119.8317 119.9603 119.8893 120.0463 120.0643 119.8678 120.0831 120.0491 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 43 43 43 22 22 15 15 15 26 26 18 18 18 13 13 13 32 32 32 10 10 32 32 6 6 7 7 8 8 8 18 18 18 30 30 30 8 8 11 11 30 30 1 1 1 10 10 10 31 31 31 14 14 19 19 13 13 19 19 13 13 14 14 9 9 12 12 2 2 14 14 15 15 21 21 15 15 15 20 20 20 12 12 36 36 2 2 41 41 42 42 22 22 25 25 22 22 24 24 23 23 44 44 23 23 45 45 24 24 49 49 25 25 50 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 11 11 11 15 15 22 22 22 18 18 26 26 26 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 16 31 14 17 23 41 42 5 10 46 47 48 11 18 30 11 18 30 4 12 4 12 12 15 12 15 1 16 31 1 16 31 1 16 31 3 5 3 5 3 5 33 34 35 33 34 35 33 34 35 4 8 4 8 9 15 9 15 20 36 20 36 2 17 2 17 20 21 20 21 19 37 19 37 38 39 40 38 39 40 17 37 17 37 24 25 24 25 24 25 27 44 27 44 28 45 28 45 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 -70.4535 55.7147 175.3043 -99.4595 87.8879 172.2862 -66.9851 51.7556 -2.2119 176.8847 -60.1766 60.4975 -179.8112 98.6625 -140.2974 -21.3791 -106.6797 14.3603 133.2786 -8.5556 173.7301 -162.1348 20.1508 -128.9929 54.829 52.4757 -123.7024 65.744 -59.7882 177.7557 -53.9776 -179.5099 58.0341 -173.59 60.8777 -61.5784 172.0583 -8.8484 -64.3923 114.7009 53.8548 -127.052 -63.1656 56.6628 177.4799 61.33 -178.8416 -58.0245 -178.376 -58.5476 62.2695 43.739 -138.5265 -130.6277 47.1068 8.8948 -175.0821 -176.5788 -0.5557 175.49 -3.2027 0.9245 -177.7682 3.23 175.9324 -172.8335 -0.1311 173.133 -5.2286 0.4499 -177.9117 -0.0812 -179.9279 178.2564 -1.5902 32.0557 153.1404 -87.35 -146.2492 -25.1645 94.3451 -0.6253 179.2205 178.0591 -2.0951 -73.3892 106.651 167.8964 -12.0635 43.799 -136.1608 179.8685 0.2641 -0.1711 -179.7755 179.8444 -0.2464 -0.1157 179.7935 0.3132 -179.8843 179.9125 -0.285 0.2603 -179.8338 -179.6486 0.2573 -0.1678 179.7729 -179.9701 -0.0294 -0.1181 179.9412 179.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.22319999999974 AuxInfo=1/0/N:21,16,26,29,27,28,24,25,20,19,22,17,11,23,12,10,14,15,13,18,8,9,1,4,5,6,7,3,2/E:(5,6)(7,8)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:51OOOO1O1O1O1NNCCC3C3C3C3CC3C3C3C3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s1s10;;s4s8s12;s9s12;s2s14;s11;s15;s3s5s10;s12;s17s19;s17;s2;s22;s23;s23;s3;s24;s25;s27s28;s10;s11;s8;s16;s16;s16;s19;s20;s21;s21;s21;s22;s22;s1;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2953893 0.0785773 0.0677516 -18.76058 -18.75706 -14.23641 -14.03899 -10.03593 -10.02205 -9.98864 -9.97760 -9.96182 -9.96127 -9.95371 -9.95229 -9.94975 -9.94087 -9.93469 -9.93154 -9.91149 -9.90442 -9.90426 -9.90342 -9.90304 -9.90115 -9.89867 -9.88242 -1.18944 -1.04091 -1.02013 -0.99595 -0.98589 -0.96040 -0.94912 -0.86014 -0.82782 -0.78555 -0.76275 -0.73816 -0.72103 -0.70336 -0.67919 -0.67856 -0.66440 -0.65693 -0.63506 -0.62240 -0.58099 -0.56594 -0.55339 -0.54979 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1.44199 1.48401 1.51710 1.62526 1.65220 1.67205 1.72919 1.74930 1.76855 1.84588 22.28383 22.32144 22.39724 22.50590 22.53524 22.54068 22.55142 22.56061 22.56774 22.57663 22.61109 22.62646 22.63261 22.64917 22.67042 22.67647 22.68657 22.69374 22.79638 22.80181 31.31239 31.48628 41.47707 41.49111 41.51321 41.54130 41.55055 41.56144 41.59341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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0.00076 0.00112 0.00134 -0.00011 -0.00056 -0.00194 0.00395 -0.00276 0.00581 0.00108 -0.00034 0.01433 -0.00237 0.00353 0.00299 0.00937 -0.00254 -0.00066 -0.00449 -0.00358 -0.00184 0.03384 0.01898 -0.02468 -0.21082 0.12479 0.56916 0.11040 -0.13908 0.09642 -0.16613 -0.08104 -0.43689 -0.06805 0.35317 -0.04684 -0.41934 0.25762 -0.04531 -0.09276 0.03168 -0.02648 0.22549 0.41999 -0.18072 -0.11721 0.09597 0.10352 0.10315 0.03363 -0.10009 -0.03772 -0.01758 0.00396 0.01425 0.12874 -0.77546 -0.27818 -0.51608 -0.15221 -0.20969 0.59036 0.14429 -0.08545 0.08205 0.18723 0.26176 0.44988 -0.12227 -0.11408 -0.00086 -0.21735 -0.01757 0.08099 -0.16788 0.10296 0.05500 -0.36193 -0.16745 -0.08741 -0.26755 -0.18632 -0.43671 0.02619 -0.18401 0.13414 -0.39218 -0.32313 0.17003 -1.16866 2.32718 0.87921 -0.48965 0.55440 0.79495 -0.58559 -0.57547 0.41708 0.05587 0.25984 -0.35904 0.26225 -0.16408 0.05171 -0.00948 0.11915 -0.19209 -0.00518 -0.04070 0.11881 0.17076 -0.05524 -0.03052 0.00379 -0.08897 0.08443 -0.01952 0.51699 0.55319 0.34372 0.56782 -0.00714 0.26681 0.41447 2.92966 0.31213 1.30430 0.56372 -1.77014 -0.40033 -0.14368 -0.24888 -0.01983 -0.74739 -0.23154 0.42097 0.16540 0.04376 -0.44641 0.03897 0.05712 0.34897 0.06765 -0.38016 0.08404 -0.07431 -0.11541 0.29389 -0.15360 0.05426 0.08843 -0.02883 0.26838 -0.07645 -0.03569 -0.05812 0.10140 0.07190 -0.21010 -0.12150 0.07180 0.49868 -0.32315 -1.03002 -0.13326 -0.23343 -0.03893 -0.48138 0.49428 0.18476 -0.10658 0.32456 -0.00734 0.17358 0.18019 -0.22484 -0.20523 -0.37835 0.45642 -0.98111 -1.40741 0.01591 -0.01947 -0.21826 -0.47969 -1.22849 1.89252 0.62584 -0.66520 0.13459 1.23303 -0.40309 -0.12404 0.22302 2.23577 0.74502 0.30962 -0.75093 1.24129 -1.14984 0.70631 -0.52496 -1.76483 -0.05617 0.00485 -0.00152 -0.03122 -0.01668 0.00342 0.10205 -0.02427 -0.09786 0.00003 0.00119 0.10566 0.00619 -0.01937 -0.01571 -0.02380 0.00956 -0.07459 -0.00373 -0.02544 -0.00073 -0.02441 0.05099 -0.02851 -0.01281 -0.01273 -0.03667 0.00223 -0.00090 0.01142 -0.00024 -0.00023 0.00237 0.00173 -0.00151 0.00652 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.8311 2.8600 1.1608 3.1965 -152.2605 -140.6441 -181.8707 -13.2009 -4.6464 3.3186 5.9979 17.6143 -23.6122 -13.2009 -4.6464 3.3186 -114.3109 -68.7725 -3.4560 8.4280 -101.3344 0.1093 -22.1443 -21.2070 27.5405 -16.2094 -15161.8417 -3292.3028 -1083.8705 -416.4069 -604.3290 -104.6821 35.8554 -162.3636 27.0031 -2691.3580 -2949.9691 -793.6702 -168.5994 25.3157 -52.0170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.22319999999974 AuxInfo=1/0/N:21,16,26,29,27,28,24,25,20,19,22,17,11,23,12,10,14,15,13,18,8,9,1,4,5,6,7,3,2/E:(5,6)(7,8)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:51OOOO1O1O1O1NNCCC3C3C3C3CC3C3C3C3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s1s10;;s4s8s12;s9s12;s2s14;s11;s15;s3s5s10;s12;s17s19;s17;s2;s22;s23;s23;s3;s24;s25;s27s28;s10;s11;s8;s16;s16;s16;s19;s20;s21;s21;s21;s22;s22;s1;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3588171 0.0654402 0.0610663 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= 313 313 314 314 314 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 17971 LenP2D= 53973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.68D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1408.85110547273 -1408.25933201182 0.591773460908 -1408.94772653282 -0.688394520995 -1406.73621145790 2.211515074918 -1409.41967909334 -2.683467635447 -1409.40655640581 0.013122687535 -1409.51692664381 -0.110370237998 -1409.52168902509 -0.004762381279 -1409.52642678130 -0.004737756209 -1409.52732683875 -0.000900057453 -1409.52742214442 -0.000095305667 -1409.52742473452 -0.000002590100 -1409.52724163602 0.000183098490 -1409.52724934576 -0.000007709731 -1409.52724450968 0.000004836077 -1409.52725058835 -0.000006078672 -1409.52725080123 -0.000000212879 -1409.52725083104 -0.000000029813 -1409.52725083324 -0.000000002192 -1409.52725083344 -0.000000000208 -1409.52725083346 -0.000000000012 -1409.52725083 21 1.404668930916e+03 -8.829666895814e+03 3.248243336545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -3.26985249e-01 1.12520531e+00 4.56697561e-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 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009806281 0.006994364 0.026706016 0.002407303 -0.008258029 0.008187520 0.006864029 0.003130758 -0.015474170 0.009079413 -0.006686162 -0.070759972 -0.034926163 0.000826531 0.060650547 -0.062151884 -0.019477121 -0.070623214 0.060910219 -0.064687867 0.043181947 0.005335196 -0.001965732 -0.004077317 0.006275715 0.074734330 0.025831478 -0.006315986 -0.005155448 -0.007905215 0.008524797 -0.013117087 -0.009743310 0.006352863 -0.014937383 -0.003323094 -0.003465637 0.003282913 0.067970428 0.003914115 0.014030828 0.001782399 0.002813768 0.005316604 0.004145445 0.001930288 0.004439248 -0.010982565 0.000331459 -0.005430072 -0.002505651 0.022921915 0.008136063 -0.056036931 0.004659383 0.009340858 0.002857316 0.006527376 0.007646642 0.000622216 -0.015955275 0.001236984 0.008133611 -0.006460943 -0.002038314 -0.004924396 0.000070397 0.010074519 -0.011272823 0.008211661 -0.003537458 -0.004678142 -0.001153282 0.004013032 0.000506007 0.004096941 -0.005051393 -0.003120180 0.003393046 -0.009576118 -0.001562570 -0.008983457 0.002318397 0.005691182 -0.007074734 -0.007495662 0.002269400 0.000589577 0.006906591 0.015106916 -0.009648680 0.003513736 -0.006043222 -0.002184195 -0.000907944 -0.002192555 -0.003543854 0.000614704 0.001837013 0.004839738 0.001259699 0.002264384 0.000189116 -0.003791915 -0.003468738 0.002212037 -0.000209137 -0.000622784 -0.000439271 0.002009248 0.001134497 0.001811395 -0.000006873 -0.001282874 0.002359520 0.002743385 0.001692659 -0.001219456 0.003703957 -0.002776258 -0.004812725 0.001229768 -0.002612926 -0.003843244 0.001183791 0.002894954 -0.008550338 0.005782971 -0.001623951 -0.000177159 0.000435013 -0.001009085 -0.000916748 0.005865062 0.000312865 0.002603613 -0.002134443 0.006043258 -0.002383904 -0.003743411 0.003291963 0.002268489 -0.005611736 0.003471836 0.000782489 -0.004227353 -0.001011802 -0.004510876 0.000784191 0.002184338 -0.003364328 -0.003507528 0.000863550 0.074734330 0.017809152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1409.56370754916 -1409.56378379939 -0.000076250231 -1409.56378018766 0.000003611731 -1409.56378404350 -0.000003855843 -1409.56378449563 -0.000000452126 -1409.56378468005 -0.000000184426 -1409.56378471193 -0.000000031882 -1409.56378471323 -0.000000001296 -1409.56378471331 -0.000000000076 -1409.56378471330 0.000000000009 -1409.56378471 10 1.403029747611e+03 -8.705967566374e+03 3.187614710749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.688801 22.774095 22.780441 31.326327 31.495509 41.470246 41.485866 41.493111 41.521955 41.529599 41.564875 41.583580 29.115738 29.116450 29.116376 29.116742 29.117123 29.118443 29.117014 22.047213 22.045061 15.956305 15.956161 15.954814 15.952111 15.956846 15.959961 15.958386 15.957743 15.952344 15.954905 15.954112 15.954434 15.954915 15.955695 15.954987 15.956111 15.956157 15.955826 15.954592 15.955895 2.504247 2.486228 2.504910 2.446040 2.809490 2.805869 2.510280 2.158341 1.637259 1.502690 1.725444 1.706870 1.668873 1.669496 1.604109 1.608348 1.539080 1.865977 1.681703 1.658466 1.633688 1.585116 1.691470 1.546862 1.617242 1.762871 1.540320 1.782134 1.816245 1.871007 1.478369 1.166080 1.615636 1.760043 1.711032 1.509931 1.891799 1.358512 1.310919 1.923868 1.333362 1.739912 1.452052 1.213391 1.333540 1.485993 1.265463 1.458221 1.245508 1.364527 1.520881 1.604032 1.466443 1.362734 1.644040 1.348786 1.548276 1.341516 1.080642 1.503962 2.064592 1.392251 1.639267 2.063814 2.292233 2.412640 1.624448 2.369127 2.355050 1.901047 1.990972 2.104643 2.113152 1.257652 2.150134 1.428953 2.352298 2.654945 1.797849 1.703411 2.324009 1.553696 1.381130 2.021085 1.961313 1.809051 2.125117 2.032313 2.218779 1.553799 1.448907 1.407701 1.462821 1.597340 1.364803 1.513751 1.619647 1.624914 1.271109 1.390067 1.346059 1.321309 1.117317 1.505086 1.722505 1.245068 1.699123 1.403520 1.647503 1.431773 1.199589 1.375022 1.353304 1.694332 1.507153 1.831487 1.645940 1.562461 1.645398 1.876940 1.743712 1.505821 1.516987 1.588506 1.344621 1.564596 2.079232 1.431402 1.454363 1.813342 1.822038 1.498959 1.669569 1.603575 1.601771 1.501614 1.669611 1.623053 1.536417 1.637915 1.928704 2.117680 1.997679 1.705257 1.886457 1.872644 1.747115 1.953334 1.549762 1.760738 1.740834 1.841107 2.071368 1.850757 2.091796 1.735249 1.844722 2.035396 2.339916 2.001426 1.995658 1.757930 1.788490 1.815068 2.040742 2.038614 1.787167 1.826896 1.840249 2.052352 2.427556 1.987628 2.086793 1.815625 2.157635 2.008457 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57.400073 57.397578 57.390480 57.380282 57.388878 57.391353 57.395795 57.397327 57.384618 57.384276 80.066862 80.073503 105.848989 105.850260 105.848673 105.842436 105.841803 105.841997 105.838026 1.403029747611D+03 PT17250.900S 2018-01-22T19:06:18.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85954 0.94310 0.88840 1.20919 1.11331 1.14641 0.41591 0.31789 0.39062 1.13231 0.85937 0.94063 0.91224 1.04289 1.28792 1.11537 0.21191 0.43136 0.33860 1.13234 0.85933 0.94910 0.87627 1.18628 1.05244 1.20491 0.37285 0.22062 0.40193 1.13244 0.85922 0.97151 0.84679 1.24774 1.08163 1.08188 0.39618 0.37800 0.19774 1.13245 0.85921 0.97468 0.83403 1.10278 1.22937 1.07998 0.34788 0.41537 0.22109 1.13259 0.85891 0.98043 0.92256 1.02448 1.35077 0.97786 0.26322 0.41610 0.24264 1.13262 0.85888 0.98533 0.91446 1.03866 1.16949 1.13404 0.28148 0.30230 0.33015 1.15921 0.83109 0.82498 0.73272 1.00033 1.10567 0.99088 0.21189 0.40460 0.15367 1.15949 0.83056 0.89679 0.58066 0.97905 1.02374 0.98015 0.15958 0.18393 0.16674 1.17433 0.81399 0.72950 0.63794 0.82484 0.84706 0.93434 -0.00859 0.06169 0.10995 1.17446 0.81408 0.74788 0.52306 0.90456 0.85356 0.78612 0.14324 0.10123 0.04015 1.17427 0.81376 0.75260 0.42826 0.89870 0.92197 0.81389 -0.15554 -0.08002 0.17592 1.17443 0.81388 0.78536 0.28131 0.87129 0.78853 0.86724 0.12649 0.15789 0.05542 1.17429 0.81371 0.75697 0.40120 0.94864 0.78546 0.86964 -0.02690 0.03862 0.18183 1.17436 0.81375 0.76677 0.33511 0.81704 0.90145 0.84433 0.05031 0.02770 0.19370 1.17419 0.81428 0.72525 0.69745 0.94023 0.90742 0.89109 0.21953 0.22301 0.16350 1.17436 0.81387 0.75868 0.39340 0.92304 0.88919 0.78854 -0.13196 -0.12529 0.16840 1.17454 0.81385 0.80398 0.22531 0.76751 0.84057 0.86901 0.12806 0.09123 0.08433 1.17433 0.81398 0.75054 0.55223 0.94199 0.90102 0.79290 0.21193 0.05949 0.21077 1.17437 0.81398 0.75328 0.54883 0.91504 0.92650 0.78432 0.02530 0.19582 0.22027 1.17413 0.81431 0.72073 0.73321 0.90368 0.93200 0.92199 0.19199 0.22838 0.20989 1.17440 0.81397 0.74261 0.73969 0.85567 0.95267 0.79265 0.13309 0.18346 0.12521 1.17435 0.81393 0.75847 0.36294 0.89176 0.91044 0.80637 -0.13375 -0.22961 0.11754 1.17437 0.81399 0.75519 0.55493 0.92055 0.91692 0.78700 0.20746 0.03028 0.23265 1.17437 0.81402 0.75430 0.53523 0.89533 0.93982 0.79122 0.08765 0.20919 0.21851 1.17433 0.81431 0.75409 0.66616 0.97139 0.78391 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0.75724 0.38157 0.89536 0.90122 0.79692 -0.17152 -0.20364 0.15631 1.17441 0.81401 0.75563 0.56806 0.93945 0.90190 0.76441 0.17825 0.04836 0.22415 1.17441 0.81404 0.75369 0.55137 0.90920 0.92318 0.77351 0.07355 0.21699 0.24390 1.17437 0.81431 0.75294 0.67713 0.90622 0.90926 0.81256 0.16818 0.16940 0.11204 1.17442 0.81414 0.75626 0.52061 0.90283 0.92894 0.77190 -0.03210 0.16032 0.22607 1.17442 0.81416 0.75580 0.51849 0.92408 0.90371 0.77696 0.13452 -0.00874 0.23018 1.17443 0.81417 0.75719 0.53091 0.92087 0.90987 0.76693 0.09330 0.05381 0.20995 0.50115 0.20755 0.51570 0.23187 0.48032 0.17035 0.50979 0.27267 0.50828 0.25197 0.50621 0.25217 0.51409 0.23073 0.51447 0.24163 0.50470 0.22865 0.50973 0.25823 0.50654 0.25935 0.51727 0.28004 0.51049 0.24075 0.48827 0.18059 0.51169 0.21375 0.51638 0.25716 0.50918 0.24078 0.50933 0.24319 0.51261 0.24924 0.51550 0.25465 0.51604 0.25751 0.51579 0.25472 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.427843 -0.279905 -0.255611 -0.241940 -0.245835 -0.187410 -0.174735 -0.426937 0.039677 -0.189107 -0.071737 0.223097 0.147401 0.121573 0.086292 -0.704375 0.351091 0.243726 -0.402976 -0.390672 -0.811964 -0.451643 0.498178 -0.368622 -0.433838 -0.496424 -0.223381 -0.223566 -0.231436 0.291303 0.252436 0.349335 0.217536 0.239744 0.241614 0.255171 0.243905 0.266652 0.232036 0.234110 0.202692 0.248753 0.331143 0.274560 0.226461 0.250039 0.247481 0.238151 0.229850 0.226458 0.229492 0.00000 -4.08616835e-02 1.57542071e+00 8.59459993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1039 4.0043 2.1845 4.5626 -142.1620 -148.7626 -177.0318 -15.6469 0.6675 2.0979 13.8235 7.2228 -21.0463 -15.6469 0.6675 2.0979 -116.6087 -29.2226 -9.6131 -1.7160 -130.3697 22.6562 10.1518 -7.0855 27.9053 -43.2758 -17188.2371 -2457.3803 -1466.5990 -618.3123 -470.8374 84.1375 -98.9166 -602.9583 -153.1557 -3001.7256 -3400.8410 -614.0913 -197.0459 -38.0798 -12.6957 0 -1409.5637847 7.449E-9 2.34E-5 10.2774054,5.3700063,-15.6474117,-11.6331165,0.4962612,1.5597354 C01 [X(C20H22N2O7)] -0.0408617 1.5754207 0.85946 @ 0.000037317 0.000036710 0.000035757 0.000027147 0.000048947 0.000052266 -0.000046938 -0.000005055 0.000024390 -0.000014444 0.000025352 0.000013515 -0.000020548 -0.000024431 -0.000014129 0.000044384 0.000015092 0.000055521 0.000013699 -0.000013514 0.000001881 -0.000015864 -0.000005288 -0.000046150 -0.000075292 0.000034021 -0.000051619 -0.000024344 -0.000014536 0.000036431 -0.000037289 -0.000060209 -0.000025390 0.000044839 0.000012341 -0.000022423 0.000010797 -0.000023242 0.000018999 0.000015778 -0.000022717 -0.000015111 -0.000071475 -0.000088672 -0.000058456 0.000016324 0.000013556 -0.000024181 0.000038991 0.000042385 0.000022588 0.000072973 0.000044650 -0.000021768 -0.000017377 -0.000013957 0.000018711 -0.000007134 -0.000011872 -0.000002067 -0.000021759 -0.000011653 0.000029797 0.000019068 0.000011092 -0.000010243 0.000017216 -0.000027975 -0.000023295 -0.000018586 -0.000024697 0.000004680 0.000007841 0.000017152 -0.000011362 0.000014259 -0.000008155 -0.000006698 0.000010901 0.000022727 0.000001560 -0.000013996 -0.000009998 -0.000001114 -0.000010119 0.000007688 0.000001850 -0.000002497 0.000003307 -0.000010451 0.000004914 0.000006567 -0.000001434 0.000016613 0.000006974 0.000003062 0.000001125 0.000003237 0.000000610 -0.000007242 -0.000001442 0.000007343 -0.000011994 0.000001948 0.000004789 0.000000819 0.000009132 -0.000000255 0.000005061 0.000000843 0.000001580 0.000009933 0.000011278 0.000000267 0.000001535 -0.000004121 -0.000003933 0.000002084 -0.000001779 0.000001823 -0.000002729 -0.000002839 0.000011157 0.000001675 0.000000050 -0.000002876 -0.000013929 0.000000889 0.000010164 -0.000005024 0.000007599 0.000001983 0.000000021 -0.000001662 0.000008195 -0.000007815 -0.000009114 -0.000002014 0.000005428 -0.000000350 -0.000007201 -0.000000064 -0.000001879 -0.000001681 -0.000002440 0.000001448 -0.000001667 0.000004331 0.000003158 -0.000000387 0.000003827 0.000001017 -0.000003012 380.22319999999974 AuxInfo=1/0/N:21,16,26,29,27,28,24,25,20,19,22,17,11,23,12,10,14,15,13,18,8,9,1,4,5,6,7,3,2/E:(5,6)(7,8)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:51OOOO1O1O1O1NNCCC3C3C3C3CC3C3C3C3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s1s10;;s4s8s12;s9s12;s2s14;s11;s15;s3s5s10;s12;s17s19;s17;s2;s22;s23;s23;s3;s24;s25;s27s28;s10;s11;s8;s16;s16;s16;s19;s20;s21;s21;s21;s22;s22;s1;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000245189 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H22N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.22319999999974 0 1 AuxInfo=1/0/N:21,16,26,29,27,28,24,25,20,19,22,17,11,23,12,10,14,15,13,18,8,9,1,4,5,6,7,3,2/E:(5,6)(7,8)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:51OOOO1O1O1O1NNCCC3C3C3C3CC3C3C3C3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s1s10;;s4s8s12;s9s12;s2s14;s11;s15;s3s5s10;s12;s17s19;s17;s2;s22;s23;s23;s3;s24;s25;s27s28;s10;s11;s8;s16;s16;s16;s19;s20;s21;s21;s21;s22;s22;s1;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6613.inp" -scrdir="/scratch/" chk=000245189-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245189 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000054 0.068415 0.024271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.012044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2705.7593045838 334 784 334 106 106 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 51 51 51 1.00e+00 60 F C20H22N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.22319999999974 AuxInfo=1/0/N:21,16,26,29,27,28,24,25,20,19,22,17,11,23,12,10,14,15,13,18,8,9,1,4,5,6,7,3,2/E:(5,6)(7,8)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:51OOOO1O1O1O1NNCCC3C3C3C3CC3C3C3C3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s1s10;;s4s8s12;s9s12;s2s14;s11;s15;s3s5s10;s12;s17s19;s17;s2;s22;s23;s23;s3;s24;s25;s27s28;s10;s11;s8;s16;s16;s16;s19;s20;s21;s21;s21;s22;s22;s1;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3588171 0.0654402 0.0610663 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= 23871 NPrTT= 122940 LenC2= 17971 LenP2D= 53973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.68D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1408.88357233286 -1408.99607232133 -0.112499988468 -1407.28163763755 1.714434683776 -1409.19239434458 -1.910756707029 -1408.56263703441 0.629757310165 -1409.50576946001 -0.943132425600 -1409.54753335625 -0.041763896232 -1409.55918986839 -0.011656512148 -1409.56311397629 -0.003924107892 -1409.56350160931 -0.000387633023 -1409.56355619087 -0.000054581566 -1409.56357158734 -0.000015396461 -1409.56359534604 -0.000023758705 -1409.56361004522 -0.000014699181 -1409.56378990110 -0.000179855884 -1409.56380147995 -0.000011578843 -1409.56379772435 0.000003755600 -1409.56380142445 -0.000003700107 -1409.56380168178 -0.000000257328 -1409.56380225359 -0.000000571809 -1409.56380225496 -0.000000001372 -1409.56380225496 -0.000000000001 -1409.56380225506 -0.000000000096 -1409.56380226 23 1.403029468408e+03 -8.705966891766e+03 3.187614316519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 6.23D+02 8.14D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 6.12D+02 1.08D+01. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 1.10D+00 9.25D-02. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 6.72D-04 1.67D-03. 116 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 9.26D-08 2.30D-05. 14 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 9.89D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 4.35D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.594 3.141 260.378 -10.156 -16.320 172.385 588.246 17.384 522.115 1.675 -64.419 345.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8954.500S 2018-01-22T19:44:00.000+01:00 -18.82500 -18.80532 -18.80521 -18.79155 -18.77886 -18.76727 -18.75109 -14.21447 -14.04362 -10.04565 -10.02227 -9.99291 -9.98231 -9.96681 -9.96663 -9.96080 -9.95938 -9.95540 -9.94879 -9.94062 -9.93777 -9.91755 -9.91173 -9.91095 -9.90952 -9.90912 -9.90656 -9.90375 -9.89132 -1.11430 -1.02804 -0.96891 -0.96645 -0.95765 -0.94994 -0.93730 -0.86349 -0.82202 -0.78021 -0.75600 -0.73815 -0.72037 -0.70138 -0.68088 -0.67590 -0.66478 -0.65241 -0.63891 -0.62082 -0.58149 -0.56606 -0.55188 -0.54781 -0.54315 -0.53296 -0.52888 -0.50503 -0.48892 -0.47834 -0.47015 -0.46514 -0.45888 -0.45463 -0.45075 -0.44262 -0.43816 -0.42702 -0.42351 -0.42008 -0.41785 -0.41501 -0.40135 -0.39806 -0.39191 -0.38400 -0.38050 -0.37848 -0.37458 -0.37009 -0.36690 -0.36255 -0.35446 -0.35365 -0.34911 -0.34145 -0.33597 -0.32794 -0.32401 -0.31946 -0.31590 -0.30110 -0.29917 -0.28617 -0.27319 -0.27072 -0.26809 -0.25822 -0.25118 -0.24454 -0.24400 -0.23934 -0.23496 -0.22756 -0.22581 -0.22350 -0.22025 -0.13364 -0.08408 -0.06780 -0.06050 -0.04915 -0.03876 -0.02484 0.02536 0.02916 0.03848 0.05857 0.06463 0.07439 0.07578 0.08406 0.08821 0.09916 0.10099 0.10110 0.10657 0.11430 0.12068 0.12440 0.12594 0.12843 0.13040 0.13549 0.13749 0.14224 0.14497 0.14908 0.15731 0.16234 0.16293 0.16466 0.17165 0.17554 0.17815 0.18042 0.18505 0.18715 0.19090 0.19958 0.20743 0.21636 0.21833 0.22068 0.22409 0.22720 0.22783 0.23807 0.24336 0.25027 0.25576 0.25804 0.26287 0.26909 0.27377 0.27587 0.27872 0.28305 0.29027 0.29269 0.30417 0.30749 0.31384 0.31888 0.32243 0.32685 0.33107 0.33477 0.33878 0.34312 0.34743 0.35035 0.35194 0.35673 0.36196 0.36325 0.36643 0.37030 0.37327 0.38179 0.39028 0.39421 0.39843 0.40091 0.40274 0.40772 0.41308 0.41613 0.42065 0.42441 0.42955 0.43848 0.44222 0.45527 0.46635 0.47008 0.47526 0.48207 0.48619 0.49178 0.49618 0.49986 0.50789 0.52086 0.52327 0.53986 0.55464 0.56023 0.57298 0.58288 0.59579 0.60449 0.61729 0.62112 0.62523 0.63077 0.63698 0.64152 0.65821 0.66049 0.66403 0.67091 0.68172 0.69110 0.70520 0.71057 0.72080 0.73214 0.73806 0.75157 0.76310 0.77025 0.78009 0.78605 0.79226 0.81843 0.82652 0.83920 0.84404 0.85181 0.87208 0.87887 0.88720 0.89878 0.90297 0.91297 0.92304 0.92627 0.93105 0.93774 0.95024 0.96660 0.97689 0.98519 1.00037 1.01320 1.01937 1.03551 1.04120 1.05305 1.05860 1.06505 1.07321 1.08136 1.08465 1.09406 1.10277 1.10443 1.12179 1.13155 1.14216 1.14990 1.16087 1.16959 1.17710 1.18677 1.19495 1.20811 1.22208 1.26345 1.27623 1.29053 1.33499 1.37690 1.39432 1.41079 1.43254 1.48279 1.49456 1.63151 1.63515 1.67780 1.69219 1.72588 1.74757 1.82086 22.26754 22.31694 22.37897 22.49526 22.52400 22.52585 22.53926 22.55358 22.55634 22.57839 22.60812 22.61759 22.62017 22.63201 22.65896 22.66250 22.67381 22.68880 22.77409 22.78044 31.32633 31.49551 41.47025 41.48587 41.49311 41.52196 41.52959 41.56487 41.58358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.427849 -0.279907 -0.255593 -0.241931 -0.245819 -0.187458 -0.174730 -0.426966 0.039663 -0.189058 -0.071819 0.222791 0.147489 0.121942 0.086304 -0.704358 0.350880 0.243629 -0.402891 -0.390736 -0.811902 -0.451412 0.497914 -0.368478 -0.433708 -0.496481 -0.223405 -0.223527 -0.231422 0.291307 0.252464 0.349347 0.217552 0.239751 0.241631 0.255136 0.243934 0.266649 0.232023 0.234094 0.202632 0.248722 0.331139 0.274538 0.226415 0.250056 0.247509 0.238155 0.229879 0.226431 0.229475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.096710 -0.279907 -0.255593 -0.241931 -0.245819 -0.187458 -0.174730 -0.077619 0.039663 0.102249 0.180644 0.222791 0.147489 0.121942 0.086304 -0.005424 0.350880 0.243629 -0.147755 -0.146802 -0.079136 -0.000059 0.497914 -0.093940 -0.207293 0.239239 0.006474 0.002904 -0.001947 0.00000 2.57246399e-02 1.72132581e+00 -5.08820445e-01 3.64593633e+02 3.14099892e+00 2.60377956e+02 -1.01556410e+01 -1.63204041e+01 1.72384534e+02 -2.3230 -0.0008 0.0006 0.0008 2.6553 4.9094 13.1248 21.4729 25.3650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0352 21.4186 25.3498 34.8964 40.0824 49.4426 54.6563 60.2820 77.6298 82.3530 97.1726 104.5007 110.0858 115.4785 121.4386 135.8363 139.8979 151.1845 175.4501 188.0638 197.1215 225.4884 241.3972 247.5845 252.3965 279.4744 295.8229 299.2901 304.7134 317.5225 326.3231 339.5438 359.6036 383.3258 404.3013 416.3202 428.0026 448.1723 470.4133 506.5905 534.2449 562.4018 586.9044 602.9370 616.6510 620.2340 641.6365 658.7150 673.4294 700.3466 705.3509 718.7973 724.7692 739.6389 750.8457 775.5422 783.5251 820.7908 829.8286 834.4710 847.8146 858.3076 881.4561 892.4715 908.8622 930.1598 960.1124 961.2291 969.2656 977.4826 982.4904 990.7583 998.8542 1001.8364 1014.7442 1027.1031 1049.1129 1059.1413 1086.6776 1089.2830 1115.9720 1125.4692 1146.8353 1153.4722 1164.2056 1173.0769 1177.8214 1188.5223 1190.0827 1193.5237 1230.0101 1234.3019 1242.3021 1253.1304 1257.1094 1289.9376 1303.2163 1328.1174 1331.6782 1340.3887 1363.5911 1372.3623 1383.0303 1386.9204 1392.2292 1395.1273 1401.0753 1425.4835 1442.1325 1455.3646 1456.6021 1460.6680 1462.6103 1464.8885 1472.6411 1473.2598 1482.2488 1483.4765 1487.1477 1560.9879 1595.6328 1597.2062 1603.4490 1616.7791 1636.4143 2981.1207 2990.4706 2995.4298 3011.3489 3020.4671 3064.5144 3065.7569 3067.4194 3090.8263 3101.2086 3103.8079 3116.6137 3117.3716 3128.1915 3134.0858 3139.9720 3151.1194 3158.4019 3159.0524 3165.2071 3460.7567 3540.0410 6.0393 4.9161 6.2462 4.7829 5.4664 4.7031 4.6478 5.7411 5.8552 5.5498 2.4845 1.8254 4.1888 2.7467 4.3267 1.4777 2.2613 8.3823 4.4566 5.8922 5.1367 4.2130 4.4519 3.7361 1.4050 3.8972 2.6904 4.0829 3.9513 1.9311 2.6484 2.6357 6.2759 5.3863 2.8161 5.8079 3.5457 5.0742 4.0161 3.9300 6.6587 5.3164 4.4016 5.4603 6.2363 5.7072 6.6899 3.8300 2.7010 2.1398 1.7923 5.9828 5.0002 4.0336 3.4730 3.4582 5.2343 5.0637 4.6152 1.8119 2.5356 1.2698 6.6858 5.4953 2.4409 1.4491 2.4940 1.7579 1.6735 3.1738 1.3871 6.1562 1.6502 1.3289 1.8522 2.1895 1.5425 1.8263 2.4271 1.5258 1.2658 3.0751 3.5329 1.4225 2.0530 1.0559 2.3051 1.0934 1.1663 2.2227 2.5478 1.4879 11.0137 2.4633 1.9524 2.0719 1.4039 1.2832 1.5024 1.6484 7.0795 1.1751 3.6735 8.3021 2.9902 1.2398 1.4566 1.2007 2.1856 1.0492 1.2769 1.2165 1.0523 1.3753 1.0561 1.1169 2.1690 1.3211 2.3032 5.9505 6.1021 8.4224 7.7386 6.0942 8.4202 1.0399 1.0367 1.0581 1.0294 1.0827 1.0940 1.0888 1.1056 1.0956 1.1006 1.1007 1.0873 1.1052 1.0869 1.0883 1.0917 1.0965 1.1053 1.0961 1.1016 1.0770 1.0655 0.0006 0.0013 0.0024 0.0034 0.0052 0.0068 0.0082 0.0123 0.0208 0.0222 0.0138 0.0117 0.0299 0.0216 0.0376 0.0161 0.0261 0.1129 0.0808 0.1228 0.1176 0.1262 0.1528 0.1349 0.0527 0.1793 0.1387 0.2155 0.2162 0.1147 0.1662 0.1790 0.4782 0.4663 0.2712 0.5931 0.3827 0.6005 0.5236 0.5942 1.1197 0.9908 0.8933 1.1695 1.3972 1.2936 1.6227 0.9791 0.7217 0.6184 0.5254 1.8212 1.5475 1.3001 1.1536 1.2255 1.8933 2.0099 1.8725 0.7434 1.0738 0.5512 3.0606 2.5789 1.1880 0.7387 1.3546 0.9570 0.9263 1.7867 0.7889 3.5604 0.9700 0.7858 1.1237 1.3609 1.0003 1.2070 1.6887 1.0666 0.9288 2.2950 2.7377 1.1151 1.6394 0.8561 1.8841 0.9100 0.9732 1.8655 2.2711 1.3355 10.0147 2.2791 1.8179 2.0312 1.4048 1.3336 1.5698 1.7449 7.7557 1.3040 4.1400 9.4089 3.4149 1.4218 1.6847 1.4375 2.6781 1.3093 1.5962 1.5292 1.3263 1.7388 1.3494 1.4283 2.8077 1.7129 3.0011 8.5428 9.1537 12.6592 11.7225 9.3858 13.2849 5.4452 5.4622 5.5938 5.5000 5.8199 6.0533 6.0293 6.1292 6.1668 6.2363 6.2477 6.2223 6.3281 6.2666 6.2983 6.3415 6.4149 6.4963 6.4447 6.5026 7.5999 7.8673 0.4386 0.2423 1.1362 1.1114 1.2160 1.0128 2.8680 0.8401 2.4874 1.4169 0.3263 2.0486 2.4698 0.7898 1.3837 3.1065 1.9957 4.0211 1.6945 2.4749 0.9662 15.1473 4.1319 11.3520 5.7255 8.4530 43.7976 9.3446 2.6813 71.7136 32.0657 4.7712 12.1971 5.2158 0.7085 3.4676 24.8845 41.2392 9.2072 14.4080 8.0630 2.9084 0.8667 7.9546 2.6690 11.9041 10.3757 28.6838 4.3676 37.6043 40.6745 10.8109 16.3213 37.7457 62.6740 7.4469 41.8582 64.0728 14.2030 18.6628 19.1021 0.2891 116.9489 19.2986 15.8977 1.0870 13.3635 5.2708 0.2857 18.3957 0.3793 0.2356 32.0606 0.1932 17.0451 5.1711 8.2483 126.2498 2.2957 7.7825 0.4210 111.8097 30.4749 1.2672 60.7402 0.1638 103.9750 6.2539 5.3655 20.8973 24.8362 40.2405 150.9720 39.0866 54.0515 249.6017 67.7816 12.1118 100.2978 21.8253 12.1813 26.6809 64.6427 48.6577 91.5282 33.9712 9.1448 29.2059 12.1290 15.6784 109.6150 81.7735 22.7772 207.8660 13.2182 19.1863 76.9835 11.4888 3.9226 46.3404 1.0873 152.8864 7.3691 0.1906 111.8234 15.1958 13.5312 44.9417 32.2963 9.5162 19.6884 1.5613 6.0909 47.4134 9.3056 18.6078 7.8479 19.7066 1.7663 8.8804 17.3325 24.5755 13.5471 11.5486 27.6185 101.0875 2.1752 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.02 -0.15 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