Gaussian 09 GINC-KIMIK2022 CBGUSER 000291286 EM64L-G09RevD.01 11-Apr-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 340.2469999999998 0 1 AuxInfo=1/0/N:18,17,27,26,22,16,21,24,12,19,15,23,11,10,25,20,13,8,14,9,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3CC3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s6;s7;s4;s10;s11s13;s8;s9;s10;s11;s1s12;s2s15;s13;s16s20;s5s14;s5s21;s1s3;s2;s25;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19196.inp" -scrdir="/scratch/" chk=000291286.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 000291286 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 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 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 24 25 26 26 26 27 27 27 19 25 20 26 25 6 9 12 23 24 7 10 8 11 9 15 16 13 17 14 18 19 28 29 14 21 23 20 30 22 31 32 33 34 35 36 37 38 39 22 24 40 41 42 43 27 44 45 46 47 48 49 1.4546 1.3875 1.3809 1.4467 1.2057 1.4377 1.4431 1.4782 1.328 1.3888 1.4595 1.3848 1.4618 1.3782 1.4406 1.3821 1.3878 1.4356 1.4939 1.4349 1.4907 1.5339 1.1166 1.1213 1.4248 1.4354 1.4396 1.4159 1.0862 1.4046 1.0879 1.1019 1.1008 1.0991 1.1029 1.0999 1.1018 1.1038 1.1089 1.3982 1.3748 1.0877 1.0844 1.1017 1.0949 1.4865 1.0982 1.0932 1.0938 1.1006 1.1056 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 19 20 6 6 9 23 4 4 7 6 6 8 7 7 9 4 4 8 6 6 13 7 7 14 4 4 4 19 19 28 10 10 14 11 11 13 8 8 20 9 9 22 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 12 12 38 2 2 15 13 13 24 16 16 20 5 5 14 5 5 21 1 1 3 2 2 2 44 44 45 25 25 25 47 47 48 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 9 12 12 24 7 10 10 8 11 11 9 15 15 8 16 16 13 17 17 14 18 18 19 28 29 28 29 29 14 21 21 13 23 23 20 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 38 39 38 39 39 15 22 22 24 40 40 20 41 41 14 42 42 21 43 43 3 27 27 44 45 46 45 46 46 47 48 49 48 49 49 117.8385 117.9002 106.9539 121.8096 118.3335 117.7243 108.8229 129.3503 121.6078 107.2037 121.1931 131.6032 107.0142 133.1188 119.8664 109.6576 128.5242 121.6831 117.3846 123.4731 119.1375 117.9474 121.0031 121.0492 114.8216 108.2059 107.7999 109.4222 109.687 106.5734 120.9961 121.6771 117.3266 120.8179 121.5827 117.5993 117.5584 123.0616 119.38 118.5491 121.3609 120.09 112.7843 111.2044 111.1885 105.7691 107.8735 107.731 110.7402 113.6605 111.13 106.8251 107.2976 106.8641 106.9454 103.5709 110.3646 112.2371 113.1182 110.1257 111.7386 125.336 122.9226 120.3246 119.4036 120.2714 119.4181 119.1895 121.3863 124.258 116.7577 118.9843 122.7668 114.6538 122.5793 121.5517 108.5204 129.9243 101.7363 110.3647 110.4651 110.9414 110.8973 111.9912 112.5671 109.8565 111.0651 107.1645 108.5239 107.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 25 25 25 19 19 26 26 20 20 20 9 9 12 12 6 6 12 12 6 6 6 9 9 9 24 24 23 23 4 4 10 10 4 4 7 7 6 6 11 11 6 6 8 8 7 7 15 15 7 7 9 9 4 4 8 8 6 6 17 17 6 6 6 13 13 13 7 7 18 18 7 7 7 14 14 14 4 4 4 28 28 28 29 29 29 10 10 21 21 10 10 14 14 11 11 13 13 8 8 30 30 9 9 31 31 2 2 15 15 13 13 40 40 1 1 1 3 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 25 25 19 19 19 25 25 20 20 26 26 26 6 6 6 6 9 9 9 9 12 12 12 12 12 12 23 23 24 24 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 27 27 27 27 27 27 12 38 39 3 27 15 22 44 45 46 7 10 7 10 8 16 8 16 19 28 29 19 28 29 14 42 21 43 8 11 8 11 13 17 13 17 9 15 9 15 14 18 14 18 4 16 4 16 20 30 20 30 22 31 22 31 14 21 14 21 32 33 34 32 33 34 13 23 13 23 35 36 37 35 36 37 1 38 39 1 38 39 1 38 39 11 23 11 23 24 40 24 40 5 42 5 42 2 22 2 22 20 41 20 41 16 41 16 41 5 43 5 43 47 48 49 47 48 49 -112.2499 129.0301 11.1798 -8.8047 171.8187 176.1491 -4.4456 -177.8591 64.3336 -60.0593 -5.6385 179.7634 -146.2576 39.1443 5.9764 -178.2513 148.2013 -36.0263 60.6227 -176.8432 -61.9474 -75.7868 46.7473 161.6431 -0.0745 179.8728 0.1367 -179.8183 3.2539 -176.8122 178.3503 -1.7157 176.7421 -2.4488 2.7478 -176.443 0.4326 -179.2839 -179.4918 0.7916 -0.2537 179.9564 179.6619 -0.128 -3.9723 179.9139 175.7891 -0.3247 179.9842 -0.0311 0.2968 -179.7185 -175.3768 4.7159 -0.0563 -179.9636 -1.9482 177.8521 177.2791 -2.9206 14.9105 133.5389 -106.4121 -164.267 -45.6385 74.4105 1.0327 -178.9122 -179.1775 0.8775 61.6456 -178.1009 -57.5111 -118.1377 2.1158 122.7055 83.5836 -163.4879 -38.1269 -38.2926 74.6359 -160.0031 -154.8687 -41.9403 83.4208 0.0668 -179.9862 -179.7419 0.2051 -179.9595 -0.165 -0.1522 179.6423 179.8487 -0.0976 -0.098 179.9557 179.5203 0.0982 -0.465 -179.8871 0.4436 179.5571 -179.6478 -0.5344 -179.8216 1.0851 -0.4796 -179.573 -0.0217 179.9298 -179.8144 0.1371 23.213 -96.1192 145.1341 -156.0943 84.5735 -34.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18400 LenP2D= 57236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.68D-05 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00143 0.00347 0.00579 0.00900 0.01024 0.01097 0.01350 0.01447 0.01522 0.01549 0.01590 0.01687 0.01713 0.01755 0.01794 0.01847 0.01891 0.01921 0.01932 0.01983 0.02003 0.02033 0.02055 0.02083 0.02123 0.02137 0.02215 0.02223 0.02270 0.02329 0.02397 0.03449 0.04564 0.04976 0.05357 0.05577 0.05902 0.07030 0.07058 0.07358 0.07402 0.07493 0.07648 0.09809 0.09907 0.10590 0.11525 0.13372 0.13509 0.15435 0.15622 0.15880 0.15943 0.15988 0.16000 0.16000 0.16002 0.16005 0.16011 0.16016 0.16029 0.16047 0.16103 0.16158 0.16477 0.16647 0.16819 0.22027 0.22398 0.22565 0.22708 0.23248 0.23611 0.24236 0.24375 0.24705 0.24797 0.24890 0.24969 0.25038 0.25067 0.25198 0.25374 0.26079 0.27152 0.28453 0.30198 0.31529 0.31588 0.32032 0.32405 0.32788 0.33048 0.33172 0.33309 0.33337 0.33361 0.33453 0.33531 0.33592 0.33631 0.33647 0.33695 0.33823 0.33885 0.34115 0.34246 0.34299 0.34412 0.34439 0.34956 0.35182 0.35225 0.35365 0.35664 0.36172 0.36960 0.37496 0.38012 0.38081 0.38745 0.38996 0.39524 0.39921 0.41019 0.41427 0.42904 0.44487 0.44669 0.46112 0.46673 0.47095 0.48159 0.48540 0.48754 0.50227 0.52693 0.57569 0.90592 0.95093 RFO step: Lambda=-7.48730757D-08. 1 2 0.00120010 0.00000072 0.00000050 0.00000012 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 A88 A89 A90 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 D116 D117 D118 D119 2.80620 2.66607 2.66475 2.76255 2.35900 2.68333 2.68113 2.77506 2.54559 2.61763 2.75913 2.66239 2.76841 2.65521 2.71003 2.66810 2.65742 2.72268 2.87665 2.72228 2.86786 2.90808 2.09023 2.08330 2.75825 2.71934 2.72198 2.67407 2.06090 2.67359 2.06571 2.09434 2.08520 2.07631 2.08933 2.07663 2.09161 2.08934 2.08566 2.68440 2.63214 2.06567 2.06717 2.06852 2.07001 2.85542 2.07884 2.09433 2.09419 2.08395 2.08841 2.07737 2.04892 2.05017 1.89952 2.23621 2.12365 2.03402 1.88227 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0.00164 -0.00016 -0.00011 -0.00009 -0.00004 -0.00134 -0.00143 -0.00140 -0.00141 -0.00149 -0.00147 -0.00072 -0.00084 -0.00080 -0.00060 -0.00072 -0.00068 -0.00075 -0.00087 -0.00083 0.00006 0.00001 0.00015 0.00010 0.00000 -0.00011 -0.00009 -0.00020 -0.00013 0.00002 -0.00008 0.00007 -0.00017 -0.00005 -0.00007 0.00005 0.00002 0.00007 0.00006 0.00011 0.00004 -0.00001 -0.00010 -0.00015 0.00004 -0.00003 0.00015 0.00008 -0.00137 -0.00149 -0.00134 -0.00120 -0.00131 -0.00116 2.80614 2.66598 2.66479 2.76254 2.35908 2.68349 2.68119 2.77527 2.54564 2.61758 2.75912 2.66230 2.76848 2.65521 2.70995 2.66813 2.65743 2.72273 2.87658 2.72228 2.86786 2.90796 2.09022 2.08333 2.75824 2.71925 2.72194 2.67406 2.06090 2.67357 2.06571 2.09435 2.08525 2.07624 2.08927 2.07664 2.09164 2.08935 2.08569 2.68443 2.63219 2.06567 2.06717 2.06853 2.07001 2.85544 2.07884 2.09433 2.09419 2.08392 2.08840 2.07738 2.04905 2.05019 1.89947 2.23615 2.12347 2.03402 1.88227 2.27062 2.13020 1.87077 2.12532 2.28707 1.86230 2.33989 2.08076 1.90985 2.24954 2.12358 2.03053 2.17511 2.07711 2.04921 2.09251 2.14146 2.01236 1.88734 1.90976 1.89309 1.89673 1.85850 2.12684 2.12556 2.03079 2.10030 2.13682 2.04607 2.08145 2.14489 2.05680 2.07016 2.11754 2.09508 1.96619 1.92739 1.96098 1.86642 1.88554 1.85125 1.92818 1.97622 1.93812 1.87136 1.86987 1.87549 1.89778 1.86512 1.89495 1.91841 1.96953 1.91489 2.00268 2.16867 2.11184 2.10881 2.10389 2.07032 2.09857 2.07577 2.10885 2.19011 2.00065 2.09238 2.15658 2.01360 2.11298 2.14950 1.91843 2.21520 1.83569 1.94638 1.94580 1.91172 1.91257 1.91021 1.93094 1.90695 1.91418 1.87841 1.92379 1.90909 -2.27449 1.93874 -0.12556 -0.06786 3.06320 3.13447 -0.00816 -3.13378 1.07868 -1.06235 -0.01314 3.11295 2.89411 -0.26300 0.00706 3.12602 -2.91821 0.20074 1.76541 -2.39603 -0.37843 -1.63737 0.48438 2.50198 -0.00048 -3.13209 -0.00033 3.13517 0.01411 -3.12208 -3.11348 0.03351 3.07227 -0.10146 -0.08674 3.02271 -0.00975 -3.12713 3.12576 0.00838 0.04049 -3.10549 -3.09427 0.04294 0.00185 -3.11903 3.12351 0.00262 3.10949 -0.02267 -0.00553 -3.13768 -3.11460 0.05767 0.00190 -3.10901 0.06972 -3.06927 -3.04164 0.10256 1.73537 -2.46221 -0.39919 -1.43915 0.64645 2.70947 -0.05637 3.08615 3.08974 -0.05092 0.95310 3.05232 -1.11912 -2.19312 -0.09389 2.01785 1.24441 -3.00267 -0.85907 -0.87424 1.16186 -2.97772 -2.88802 -0.85192 1.29169 0.00115 -3.14133 3.14027 -0.00220 3.14068 0.01905 0.00156 -3.12007 -3.14071 -0.00958 0.00179 3.13292 -3.13856 0.00403 -0.00593 3.13666 -0.00347 3.14057 3.10785 -0.03129 -3.13996 -0.00086 0.00054 3.13964 -0.00027 -3.13544 3.12174 -0.01343 0.86747 -1.19750 2.99327 -2.28515 1.93306 -0.15936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.005265 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967020e-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 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 24 25 26 26 26 27 27 27 19 25 20 26 25 6 9 12 23 24 7 10 8 11 9 15 16 13 17 14 18 19 28 29 14 21 23 20 30 22 31 32 33 34 35 36 37 38 39 22 24 40 41 42 43 27 44 45 46 47 48 49 1.485 1.4108 1.4101 1.4619 1.2483 1.42 1.4188 1.4685 1.3471 1.3852 1.4601 1.4089 1.465 1.4051 1.4341 1.4119 1.4062 1.4408 1.5223 1.4406 1.5176 1.5389 1.1061 1.1024 1.4596 1.439 1.4404 1.4151 1.0906 1.4148 1.0931 1.1083 1.1034 1.0987 1.1056 1.0989 1.1068 1.1056 1.1037 1.4205 1.3929 1.0931 1.0939 1.0946 1.0954 1.511 1.1001 1.1083 1.1082 1.1028 1.1051 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 19 20 6 6 9 23 4 4 7 6 6 8 7 7 9 4 4 8 6 6 13 7 7 14 4 4 4 19 19 28 10 10 14 11 11 13 8 8 20 9 9 22 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 12 12 38 2 2 15 13 13 24 16 16 20 5 5 14 5 5 21 1 1 3 2 2 2 44 44 45 25 25 25 47 47 48 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 9 12 12 24 7 10 10 8 11 11 9 15 15 8 16 16 13 17 17 14 18 18 19 28 29 28 29 29 14 21 21 13 23 23 20 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 38 39 38 39 39 15 22 22 24 40 40 20 41 41 14 42 42 21 43 43 3 27 27 44 45 46 45 46 46 47 48 49 48 49 49 117.3947 117.4659 108.8344 128.1255 121.676 116.541 107.8462 130.0991 122.0491 107.1871 121.7732 131.0388 106.7012 134.0636 119.2219 109.4242 128.8953 121.6679 116.3411 124.6102 119.0235 117.4118 119.8886 122.6991 115.3087 108.143 109.4195 108.4569 108.6713 106.4821 121.8602 121.7856 116.354 120.3377 122.4312 117.2311 119.2581 122.8913 117.8484 118.612 121.3301 120.0344 112.6648 110.4341 112.3399 106.9392 108.0334 106.0709 110.4777 113.2318 111.0453 107.2229 107.1325 107.4553 108.7327 106.8693 108.5707 109.9183 112.8451 109.7128 114.7451 124.2571 120.9978 120.8262 120.5414 118.6227 120.2413 118.9303 120.8282 125.4844 114.6296 119.8835 123.5632 115.3694 121.0665 123.1569 109.9103 126.9296 105.1765 111.5179 111.486 109.5358 109.5805 109.4491 110.6318 109.2596 109.6804 107.6216 110.2213 109.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 25 25 25 19 19 26 26 20 20 20 9 9 12 12 6 6 12 12 6 6 6 9 9 9 24 24 23 23 4 4 10 10 4 4 7 7 6 6 11 11 6 6 8 8 7 7 15 15 7 7 9 9 4 4 8 8 6 6 17 17 6 6 6 13 13 13 7 7 18 18 7 7 7 14 14 14 4 4 4 28 28 28 29 29 29 10 10 21 21 10 10 14 14 11 11 13 13 8 8 30 30 9 9 31 31 2 2 15 15 13 13 40 40 1 1 1 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 25 19 19 19 25 25 20 20 26 26 26 6 6 6 6 9 9 9 9 12 12 12 12 12 12 23 23 24 24 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 27 27 27 27 27 12 38 39 3 27 15 22 44 45 46 7 10 7 10 8 16 8 16 19 28 29 19 28 29 14 42 21 43 8 11 8 11 13 17 13 17 9 15 9 15 14 18 14 18 4 16 4 16 20 30 20 30 22 31 22 31 14 21 14 21 32 33 34 32 33 34 13 23 13 23 35 36 37 35 36 37 1 38 39 1 38 39 1 38 39 11 23 11 23 24 40 24 40 5 42 5 42 2 22 2 22 20 41 20 41 16 41 16 41 5 43 5 43 47 48 49 47 48 -130.3952 111.0013 -7.2742 -3.8772 175.5095 179.6596 -0.3924 -179.6146 61.7402 -60.9326 -0.7719 178.3685 165.8814 -14.9781 0.4002 179.1068 -167.2792 11.4274 101.1038 -137.3301 -21.7298 -93.7721 27.7941 143.3943 -0.0287 -179.4494 -0.0187 179.6288 0.8436 -178.8485 -178.3807 1.9272 175.9941 -5.8583 -4.9712 173.1764 -0.5961 -179.2062 179.0569 0.4468 2.3088 -177.9388 -177.3013 2.4511 0.1324 -178.6848 178.988 0.1708 178.1424 -1.311 -0.3321 -179.7856 -178.4695 3.2908 0.0972 -178.1425 3.994 -175.8513 -174.2626 5.8922 99.3427 -141.1506 -22.9543 -82.5558 36.9509 155.1473 -3.2209 176.8295 177.0342 -2.9154 54.6852 174.967 -64.0405 -125.5759 -5.2941 115.6983 71.3409 -171.9924 -49.1752 -50.0557 66.611 -170.5718 -165.4282 -48.7615 74.0557 0.0626 -179.9853 179.9158 -0.132 179.9476 1.0979 0.0942 -178.7555 -179.9422 -0.5496 0.1068 179.4994 -179.8163 0.2338 -0.3354 179.7147 -0.1999 179.9377 178.0632 -1.7992 -179.9083 -0.0486 0.0366 179.8963 -0.0176 -179.6457 178.8537 -0.7743 49.7811 -68.5266 171.5782 -130.8611 110.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 AuxInfo=1/0/N:18,17,27,26,22,16,21,24,12,19,15,23,11,10,25,20,13,8,14,9,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3CC3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s6;s7;s4;s10;s11s13;s8;s9;s10;s11;s1s12;s2s15;s13;s16s20;s5s14;s5s21;s1s3;s2;s25;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.222040 0.000000 2.264837 5.732183 0.000000 3.157033 5.547943 3.750526 0.000000 8.472870 9.246603 7.289973 6.512630 0.000000 4.005279 5.927572 3.866936 1.437748 5.076669 0.000000 4.602712 4.920536 3.904667 2.356098 4.857422 1.459466 0.000000 4.203205 3.588628 3.729386 2.357286 6.267612 2.351405 1.461850 0.000000 3.233047 4.130526 3.568314 1.443142 7.106246 2.315135 2.333417 1.440618 0.000000 4.820410 7.260664 4.643516 2.551396 4.287589 1.384803 2.483187 3.672246 3.673932 0.000000 5.764284 5.566196 4.675599 3.660594 3.744042 2.472420 1.378163 2.590693 3.691901 2.899243 0.000000 2.401888 6.549348 3.742429 1.478237 7.396630 2.548101 3.687376 3.667076 2.508544 3.196412 4.924443 0.000000 5.949491 7.718862 5.295142 3.799082 2.852013 2.409846 2.810849 4.244929 4.667392 1.435578 2.486753 4.584626 0.000000 6.350025 6.993846 5.310450 4.222497 2.447092 2.806611 2.410785 3.834167 4.675613 2.489529 1.434908 5.284625 1.424829 0.000000 5.022237 2.315142 4.349627 3.656147 7.055755 3.718850 2.609466 1.382128 2.443099 5.001391 3.321709 4.881321 5.403721 4.726628 0.000000 3.306450 3.722310 4.073345 2.550190 8.480326 3.672927 3.660076 2.470116 1.387792 4.998661 4.976219 3.105065 6.049433 6.041503 2.857850 0.000000 5.035857 8.422414 5.352369 3.123674 5.180995 2.536033 3.877155 4.875853 4.506969 1.493905 4.391836 3.148729 2.526083 3.843079 6.250203 5.667230 0.000000 6.706083 5.128360 5.354157 4.843476 4.284342 3.847432 2.497591 3.122089 4.495485 4.389864 1.490708 6.164717 3.854908 2.547093 3.218295 5.580794 5.882117 0.000000 1.454581 6.912527 2.715768 2.538024 7.516976 3.171170 4.141947 4.180152 3.250051 3.672975 5.235186 1.533852 4.878406 5.536407 5.300077 3.789855 3.662902 6.415668 0.000000 5.028933 1.380878 4.744437 4.181147 8.445963 4.663894 3.822668 2.392869 2.754609 6.027622 4.702795 5.176180 6.628917 6.080288 1.415898 2.420119 7.116181 4.615717 5.614066 0.000000 7.019475 9.142624 6.386170 5.047091 2.425961 3.740854 4.244260 5.680034 6.043223 2.507060 3.772737 5.614552 1.435375 2.442981 6.828210 7.412613 2.918632 4.988989 5.816722 8.064007 0.000000 4.294362 2.468798 4.637894 3.784617 9.082863 4.670534 4.246777 2.815724 2.400433 6.049346 5.390016 4.478502 6.917847 6.645682 2.472146 1.404608 6.895488 5.627192 4.999564 1.398156 8.333329 0.000000 7.670607 7.938866 6.415372 5.661959 1.327998 4.244554 3.742636 5.087662 6.057908 3.781086 2.508984 6.700354 2.450107 1.439569 5.780243 7.402226 4.973562 2.958218 6.863842 7.183159 2.750691 7.896177 0.000000 8.163973 9.775266 7.257305 6.230195 1.388752 4.847044 5.036784 6.498277 7.079363 3.756881 4.219116 6.904657 2.437825 2.784712 7.494467 8.466086 4.293175 5.126272 7.036744 8.820394 1.374782 9.260082 2.325548 0.000000 1.387489 5.552312 1.205675 3.651325 8.238208 4.201715 4.382846 3.893672 3.342252 5.121043 5.389404 3.394367 6.005790 6.121494 4.461676 3.467380 5.665040 6.093341 2.434311 4.517523 7.145982 4.082789 7.337154 8.134032 0.000000 6.822636 1.446663 6.624147 6.484811 10.668421 7.080038 6.215060 4.809046 5.046102 8.447618 6.963490 7.314990 9.025594 8.380797 3.658915 4.273940 9.502289 6.573095 7.689446 2.422644 10.458399 2.871316 9.367101 11.152816 6.230904 0.000000 2.333487 5.162404 2.442099 4.659669 9.510689 5.390887 5.376668 4.542669 3.984544 6.453019 6.406838 4.446097 7.340526 7.321963 4.725080 3.600377 7.030609 6.882845 3.698171 4.359967 8.546113 3.807167 8.519092 9.505325 1.486520 5.536844 0.000000 2.483877 6.441661 4.264897 2.112650 8.429998 3.447841 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-37.3477 217.5921 -1819.8661 -1682.7909 -786.1154 120.8956 -4.7752 -144.1675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:18,17,27,26,22,16,21,24,12,19,15,23,11,10,25,20,13,8,14,9,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3CC3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s6;s7;s4;s10;s11s13;s8;s9;s10;s11;s1s12;s2s15;s13;s16s20;s5s14;s5s21;s1s3;s2;s25;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.754755 0.000000 2.339922 7.701422 0.000000 3.087713 5.608432 4.200719 0.000000 9.278194 9.395842 9.134049 6.547403 0.000000 4.325562 6.024136 4.923905 1.419959 5.129199 0.000000 5.176198 5.023751 5.697209 2.327835 4.909467 1.460066 0.000000 4.706527 3.684732 5.520576 2.328703 6.321189 2.354156 1.464977 0.000000 3.394486 4.211317 4.615211 1.418791 7.149857 2.308686 2.325998 1.434084 0.000000 5.091082 7.385825 5.385723 2.564831 4.337942 1.408874 2.509951 3.701164 3.690059 0.000000 6.506947 5.676093 6.772149 3.664134 3.783971 2.503299 1.405077 2.612160 3.709306 2.947808 0.000000 2.457876 6.646459 4.029788 1.468497 7.518863 2.597600 3.751727 3.714900 2.521427 3.248039 5.029846 0.000000 6.457266 7.837276 6.548528 3.797766 2.897224 2.421187 2.825585 4.262312 4.672631 1.440780 2.515903 4.651234 0.000000 7.068894 7.107267 7.166486 4.232081 2.478311 2.837801 2.431708 3.855021 4.692272 2.535034 1.440568 5.389182 1.459605 0.000000 5.603295 2.379353 6.410220 3.652492 7.142855 3.753633 2.648880 1.411896 2.454998 5.064984 3.369735 4.943456 5.458532 4.777658 0.000000 3.196842 3.777280 4.771543 2.548731 8.541768 3.682942 3.672174 2.480244 1.406246 5.028733 5.010838 3.085623 6.071743 6.075983 2.861855 0.000000 4.953001 8.575172 5.168020 3.194693 5.239829 2.595860 3.933472 4.936881 4.560910 1.522257 4.465349 3.204232 2.553682 3.910709 6.342798 5.730675 0.000000 7.542316 5.195922 7.773809 4.844547 4.378562 3.888687 2.530322 3.130713 4.502116 4.463862 1.517604 6.276613 3.926465 2.596240 3.233156 5.596228 5.979671 0.000000 1.484975 7.396716 2.791394 2.541030 8.334523 3.577693 4.749178 4.677944 3.443723 4.028424 5.998059 1.538892 5.452495 6.294822 5.842877 3.751022 3.621212 7.241315 0.000000 5.473677 1.410126 6.515970 4.207538 8.534158 4.714153 3.870262 2.439011 2.803670 6.103428 4.754675 5.242194 6.690945 6.136375 1.415057 2.458446 7.225675 4.625113 6.019851 0.000000 7.518396 9.262135 7.451579 5.060339 2.447893 3.761047 4.261619 5.700653 6.055505 2.516107 3.794903 5.688562 1.439012 2.462924 6.884431 7.441318 2.942225 5.058433 6.368505 8.128146 0.000000 4.414638 2.502294 5.780295 3.788450 9.154641 4.692222 4.270458 2.836729 2.425841 6.094083 5.430130 4.486142 6.953524 6.686966 2.467936 1.414803 6.972661 5.638505 5.131119 1.420522 8.373348 0.000000 8.489896 8.068472 8.453491 5.671424 1.347068 4.275144 3.773751 5.120491 6.080407 3.816062 2.524998 6.805912 2.475741 1.440410 5.846821 7.443220 5.024185 3.034174 7.694129 7.249871 2.757525 7.947577 0.000000 8.815660 9.904289 8.654857 6.254272 1.385190 4.882122 5.066857 6.530645 7.104359 3.786574 4.243091 7.002892 2.462730 2.802940 7.560774 8.508125 4.333961 5.201101 7.720110 8.891708 1.392868 9.311823 2.323983 0.000000 1.410822 6.973936 1.248331 3.871237 9.550203 4.890478 5.590977 5.134901 4.045247 5.606869 6.817276 3.601002 6.861098 7.393675 5.916016 3.884524 5.513629 7.753682 2.474570 5.796544 7.901835 4.874104 8.757528 9.137024 0.000000 7.141588 1.461881 8.222733 6.523379 10.820347 7.156325 6.307283 4.892305 5.106159 8.552479 7.074332 7.355168 9.131683 8.492734 3.719212 4.301077 9.629824 6.655308 7.987349 2.455016 10.566416 2.886634 9.501252 11.277141 7.350879 0.000000 2.392815 6.592161 2.471472 4.827587 10.641452 5.926615 6.362864 5.602481 4.576375 6.835186 7.602122 4.690672 8.035653 8.380083 6.055709 3.998275 6.913446 8.319578 3.781082 5.618285 9.175147 4.617799 9.734119 10.359142 1.511024 6.704524 0.000000 2.604175 6.375532 4.631613 2.095599 8.319760 3.363489 4.282113 3.935838 2.619240 4.175029 5.613794 1.106104 5.516544 6.125966 4.971503 2.735302 4.216920 6.728301 2.160888 5.019533 6.594203 4.084408 7.539243 7.873424 3.930643 6.921458 4.749816 0.000000 3.394473 7.480250 4.768956 2.109117 7.168550 2.743056 4.061840 4.337343 3.348313 2.954797 5.172636 1.102435 4.327877 5.267435 5.640178 4.063116 2.610286 6.533831 2.160972 6.082903 5.169645 5.427987 6.613394 6.511351 4.511699 8.255762 5.704916 1.769394 0.000000 6.630363 2.534587 7.258457 4.531840 6.908732 4.356885 3.026142 2.203444 3.465583 5.535771 3.284868 5.893863 5.659021 4.721621 1.090580 3.951372 6.927957 2.661715 6.813793 2.152566 7.031291 3.437374 5.569690 7.517670 6.861559 3.993646 6.992105 5.983329 6.508236 0.000000 2.526417 4.673451 4.460742 2.871155 9.261812 4.211628 4.507443 3.475506 2.184272 5.435364 5.893456 2.865103 6.631427 6.833562 3.954630 1.093125 5.866637 6.606141 3.273285 3.448378 7.928192 2.178246 8.241295 9.091319 3.412728 4.954814 3.492783 2.305024 3.885944 5.043978 0.000000 5.474614 9.104308 5.997452 3.703672 5.544017 3.214886 4.537138 5.509519 5.075360 2.201306 5.044914 3.460687 3.051715 4.422358 6.905424 6.181813 1.108278 6.553600 4.057497 7.751156 3.204213 7.447055 5.444524 4.546533 6.228282 10.127880 7.617840 4.312796 2.567860 7.501786 6.250190 0.000000 5.675273 9.369718 5.475894 4.140083 5.015834 3.407792 4.601874 5.717209 5.459558 2.169729 4.904826 4.205220 2.714451 4.120827 7.096253 6.654968 1.103440 6.384185 4.373183 8.049897 2.655629 7.865961 5.023561 3.964808 6.035822 10.468013 7.475847 5.254141 3.660056 7.597602 6.807570 1.777209 0.000000 4.009842 8.433123 4.228704 2.899045 6.220807 2.777656 4.202096 4.938901 4.290474 2.189970 4.989709 2.587790 3.450712 4.682500 6.336847 5.290398 1.098737 6.468038 2.640449 7.047535 3.984938 6.610592 5.899238 5.367648 4.563554 9.372397 6.007021 3.649349 2.162396 7.048768 5.263325 1.785900 1.759559 0.000000 7.347941 4.669089 7.412219 4.967857 5.174570 4.194770 2.807460 3.055082 4.437718 4.925451 2.167842 6.435623 4.563162 3.346625 2.897987 5.394523 6.398420 1.105626 7.239336 4.205855 5.749851 5.291927 3.856965 5.960974 7.390747 6.112752 7.813648 6.878410 6.854859 2.241613 6.426249 7.095653 6.782104 6.739007 0.000000 8.511211 6.138169 8.592450 5.787561 3.875247 4.696477 3.461728 4.214378 5.560853 5.017767 2.196899 7.192921 4.188942 2.738710 4.302933 6.687048 6.500143 1.098903 8.133122 5.675589 5.077503 6.728135 2.612944 4.922712 8.674218 7.599356 9.285245 7.705755 7.359083 3.630620 7.686508 7.055606 6.762986 7.101503 1.774677 0.000000 7.806904 4.730003 8.326073 5.055569 5.045007 4.266955 2.879048 3.157283 4.539632 4.984898 2.175915 6.446886 4.558484 3.297976 2.989826 5.494225 6.500899 1.106833 7.558267 4.288183 5.711177 5.382654 3.730523 5.871685 8.153167 6.169607 8.628851 6.730824 6.708594 2.311529 6.534762 6.948066 7.035499 6.975429 1.780022 1.778301 0.000000 2.092954 8.323507 3.409575 3.470519 9.048888 4.465555 5.720262 5.681930 4.405284 4.733499 6.945360 2.179427 6.164215 7.135026 6.843905 4.587648 4.034833 8.236815 1.105630 6.954812 6.931811 5.968365 8.508107 8.315499 3.108909 8.827248 4.343875 2.539498 2.426122 7.832232 3.940804 4.246727 4.743307 3.023622 8.293009 9.112358 8.520784 0.000000 2.113576 7.766026 2.290229 2.786810 7.831599 3.460966 4.665225 4.825599 3.808840 3.670820 5.774764 2.214752 5.019744 5.928013 6.048766 4.354393 3.159932 7.059941 1.103686 6.399127 5.840332 5.679582 7.269846 7.173076 2.498396 8.469967 3.980002 3.100318 2.631648 6.930352 4.061891 3.821092 3.695485 2.122558 7.027361 7.867072 7.530968 1.806584 0.000000 7.465812 9.966617 7.385570 5.289684 3.415027 4.156520 4.947496 6.321169 6.453331 2.768013 4.707610 5.645260 2.205517 3.470080 7.595578 7.788960 2.584520 6.055015 6.191401 8.757419 1.093106 8.846552 3.848590 2.143289 7.888676 11.210925 9.254539 6.582873 4.988709 7.855838 8.139489 2.667975 2.084934 3.624483 6.706674 6.142328 6.681400 6.602537 5.636054 0.000000 4.769177 2.784081 6.231156 4.699489 10.247728 5.715036 5.360947 3.930629 3.413971 7.103877 6.521284 5.181486 8.017681 7.779876 3.460611 2.166939 7.889832 6.676923 5.685303 2.192522 9.429088 1.093901 9.039476 10.392000 5.199495 2.574340 4.661616 4.628732 6.152298 4.336934 2.491307 8.331774 8.798272 7.444823 6.286052 7.757931 6.372679 6.417444 6.324376 9.864939 0.000000 9.125106 7.870179 9.097013 6.286591 2.059561 4.952489 4.159382 5.337980 6.476039 4.723417 2.771241 7.527181 3.477142 2.200933 5.812106 7.772406 6.024794 2.684251 8.453764 7.224193 3.851154 8.091618 1.094616 3.295269 9.349075 9.327118 10.205457 8.186418 7.428965 5.337999 8.659573 6.462531 6.070506 6.847669 3.499335 1.924255 3.320593 9.323607 8.067986 4.941079 9.167389 0.000000 9.664930 10.998978 9.431826 7.210894 2.102111 5.873688 6.145580 7.609655 8.131819 4.683920 5.337197 7.847418 3.462965 3.897561 8.654687 9.531085 4.978409 6.254570 8.499546 9.980975 2.171326 10.374600 3.294162 1.095401 9.980055 12.370392 11.254546 8.734808 7.270166 8.608320 10.069721 5.075940 4.456708 6.018584 7.013205 5.900908 6.913863 9.011371 7.914736 2.481895 11.449821 4.154986 0.000000 8.214155 2.046774 9.197495 7.506268 11.362704 8.036182 7.070102 5.715174 6.088687 9.412304 7.688129 8.402051 9.883187 9.124601 4.425772 5.370212 10.558788 7.074782 9.053797 3.333261 11.306449 3.960433 10.024518 11.924536 8.365801 1.100076 7.677551 7.988718 9.281651 4.458051 6.052271 11.067377 11.370604 10.351704 6.494750 7.930270 6.536392 9.911580 9.500344 12.010883 3.667921 9.739955 13.018561 0.000000 6.720731 2.133982 7.667874 6.552659 11.201274 7.296406 6.566742 5.131688 5.163810 8.693125 7.429703 7.300499 9.369894 8.825885 4.096963 4.226178 9.674235 7.119113 7.724326 2.784079 10.807686 2.876381 9.899014 11.586797 6.777760 1.108271 5.961518 6.893877 8.282251 4.501312 4.741432 10.238927 10.479412 9.307229 6.476385 8.084578 6.780669 8.554196 8.181985 11.399249 2.370311 9.787715 12.676479 1.803832 0.000000 7.115383 2.133532 8.479940 6.534046 11.132632 7.275314 6.545967 5.120890 5.153691 8.673995 7.402254 7.213212 9.331052 8.782221 4.089340 4.218574 9.683009 7.105517 7.929634 2.777822 10.756130 2.869945 9.839304 11.522179 7.511715 1.108197 6.898593 6.632671 8.071120 4.492785 4.746695 10.073572 10.594637 9.412235 6.706068 8.084263 6.524774 8.676746 8.537977 11.347427 2.368317 9.723355 12.604954 1.804269 1.809491 0.000000 2.592568 7.037342 3.229400 5.342414 11.456727 6.572055 7.081980 6.253797 5.095590 7.487286 8.386481 4.963414 8.763251 9.167842 6.682755 4.314189 7.464435 9.130864 4.041874 6.094539 9.892512 4.923086 10.556695 11.125525 2.161854 6.971875 1.102780 4.820835 5.948628 7.672371 3.577281 8.053028 8.092676 6.509931 8.676138 10.132324 9.353133 4.371982 4.456151 9.911822 4.773465 11.050717 12.010033 7.965310 6.213773 7.018720 0.000000 2.717641 5.513566 3.117433 4.525754 10.323805 5.610873 5.819369 4.881708 3.971429 6.683975 7.049948 4.653551 7.808722 7.977210 5.148813 3.259496 6.997778 7.620446 4.083869 4.604474 9.050130 3.651941 9.317726 10.173113 2.146192 5.615736 1.105137 4.627283 5.734604 6.068948 2.947597 7.710157 7.630694 6.202362 7.066274 8.615697 7.854135 4.805788 4.351650 9.251361 3.685307 9.693747 11.128097 6.580553 4.877198 5.858839 1.781948 0.000000 3.335417 7.171832 2.636435 5.670806 11.097664 6.638907 7.018629 6.317466 5.433723 7.473752 8.164793 5.619278 8.600225 8.915740 6.706890 4.942559 7.536172 8.820075 4.605820 6.304203 9.694181 5.437612 10.212602 10.832791 2.147195 7.266443 1.099296 5.781623 6.600121 7.559909 4.541156 8.320637 7.975867 6.630867 8.221849 9.731827 9.214065 5.152152 4.600105 9.777605 5.465106 10.659804 11.705593 8.164865 6.435666 7.578914 1.806273 1.798982 0.000000 0.2388613 0.1373700 0.0950302 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= 302 303 303 303 303 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 17986 LenP2D= 55327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.16D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 300 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1184.76080664452 -1184.80731589331 -0.046509248791 -1185.02181773121 -0.214501837898 -1184.35001358198 0.671804149235 -1185.11369710687 -0.763683524895 -1185.16747381413 -0.053776707256 -1185.17115441618 -0.003680602053 -1185.17137054260 -0.000216126414 -1185.17141482964 -0.000044287041 -1185.17142396061 -0.000009130977 -1185.17151328803 -0.000089327419 -1185.17152763022 -0.000014342186 -1185.17152332267 0.000004307547 -1185.17152807649 -0.000004753818 -1185.17152824013 -0.000000163646 -1185.17152824171 -0.000000001578 -1185.17152824194 -0.000000000229 -1185.17152824193 0.000000000008 -1185.17152824199 -0.000000000054 -1185.17152824 19 1.180503050238e+03 -7.729068823699e+03 2.879624063945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 2.41619828e+00 -8.24974616e-01 1.18399357e+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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014062415 -0.005169402 0.009743125 0.002237902 0.010495824 -0.005918176 -0.049691907 0.020017599 -0.043487195 0.003007610 0.000272579 -0.020568327 -0.017224967 -0.002862813 -0.002786551 0.013776266 0.014494756 0.003476977 0.014337423 -0.013950864 0.011566753 -0.012124548 -0.017865794 0.008845115 -0.019209431 0.000606734 0.003683439 -0.005998047 -0.001241762 -0.000176554 -0.014573997 0.002730516 -0.004042996 -0.006403919 -0.006299511 0.022605417 0.000237960 -0.012023767 0.006165418 -0.000095607 0.013352404 -0.009999397 0.008624818 0.002932290 0.000014374 0.001608181 -0.006135138 0.006047607 -0.001165528 -0.007287175 0.012357215 0.001872877 0.012164121 -0.007993523 -0.005180804 -0.006631905 0.003270065 -0.014078490 0.008498525 -0.009554532 0.009182844 -0.005673179 0.006558816 0.005223989 -0.002382375 0.003203525 0.011581591 0.005199773 0.000030986 -0.010213731 0.008504608 -0.008089290 0.040323525 -0.015099785 0.027192124 -0.005971237 0.010204103 -0.008224308 0.018559143 0.006118299 -0.009277286 -0.006924671 -0.001037925 -0.004805963 0.015233179 0.002785340 -0.007971076 0.001612025 0.002498028 -0.001492765 0.002416749 -0.002553331 0.002113152 -0.007486271 0.001318118 -0.001281105 -0.002668959 -0.000609314 0.000539603 -0.001669035 -0.006157657 -0.001540153 0.002247814 0.000579774 -0.001815124 0.002280996 0.000200089 0.000600260 0.001484651 0.002262669 0.001227315 -0.005255623 0.000226493 0.004049431 0.001180589 -0.000290782 0.002979379 -0.002464479 -0.003156462 0.000996605 0.006251570 0.000853480 0.000950157 -0.004711815 -0.004971154 0.001897790 0.000459605 -0.001122990 0.000797934 0.008166266 0.000951823 0.001678680 0.008600242 -0.005187103 -0.001106514 0.005166258 0.000453256 0.007835220 -0.002811910 -0.001293761 0.001581727 -0.002074894 0.000238608 -0.000041112 -0.001736615 0.001044139 -0.001836260 0.049691907 0.010122332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.19452612330 -1185.19455039024 -0.000024266936 -1185.19454990738 0.000000482861 -1185.19455046955 -0.000000562170 -1185.19455048198 -0.000000012435 -1185.19455048775 -0.000000005765 -1185.19455048799 -0.000000000241 -1185.19455048798 0.000000000010 -1185.19455049 8 1.179456502694e+03 -7.550011562362e+03 2.790551027010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815165 -18.790744 -18.770831 -14.050647 -13.984960 -10.040788 -9.970722 -9.962937 -9.961257 -9.952843 -9.952430 -9.943603 -9.926818 -9.924616 -9.922489 -9.921576 -9.921125 -9.917957 -9.916078 -9.916058 -9.915374 -9.912741 -9.912146 -9.906514 -9.903666 -9.903372 -9.894688 -1.015345 -0.965778 -0.941662 -0.908080 -0.851554 -0.787080 -0.779338 -0.742231 -0.731970 -0.707890 -0.696126 -0.687830 -0.675164 -0.664117 -0.657952 -0.633317 -0.611398 -0.604932 -0.582633 -0.568060 -0.547892 -0.531730 -0.524178 -0.512791 -0.493138 -0.478317 -0.468081 -0.457594 -0.449682 -0.443379 -0.436918 -0.425241 -0.422224 -0.416714 -0.413213 -0.406027 -0.401165 -0.397207 -0.391694 -0.388734 -0.381195 -0.379822 -0.377499 -0.374373 -0.369031 -0.367458 -0.365210 -0.356044 -0.355059 -0.343946 -0.340858 -0.338818 -0.335036 -0.323745 -0.322472 -0.312166 -0.308130 -0.294755 -0.284728 -0.280480 -0.271182 -0.260396 -0.253970 -0.241381 -0.238919 -0.208307 -0.195903 -0.190873 -0.167137 -0.081173 -0.054900 -0.053496 -0.024902 -0.016249 0.001359 0.031352 0.042791 0.052742 0.065441 0.076686 0.078960 0.082300 0.087472 0.094500 0.102283 0.106978 0.108941 0.112334 0.118775 0.121656 0.122077 0.126662 0.130067 0.133430 0.140658 0.145332 0.148086 0.151150 0.157917 0.158617 0.162177 0.163669 0.165638 0.167742 0.173834 0.181486 0.185159 0.188167 0.194037 0.204829 0.206778 0.216153 0.218053 0.223300 0.225319 0.229408 0.231134 0.238837 0.240883 0.243501 0.254882 0.256472 0.258930 0.263565 0.265597 0.275501 0.281003 0.283644 0.289837 0.291059 0.293097 0.298563 0.305546 0.309534 0.314328 0.322364 0.325082 0.329001 0.336871 0.343035 0.350739 0.353464 0.357500 0.359234 0.362901 0.367775 0.369128 0.374821 0.378954 0.380866 0.386525 0.392190 0.393708 0.400004 0.405375 0.407385 0.416969 0.422329 0.423756 0.428633 0.431833 0.446149 0.455205 0.456073 0.462005 0.472531 0.473482 0.474501 0.485179 0.490083 0.501451 0.506950 0.523551 0.534527 0.539706 0.549538 0.550771 0.554057 0.571190 0.575597 0.588081 0.602633 0.611059 0.620442 0.624845 0.630502 0.633437 0.641085 0.650480 0.660234 0.671179 0.674158 0.700646 0.717101 0.725251 0.730355 0.745516 0.754010 0.783318 0.791837 0.808522 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0.000001015 -0.000008160 -0.000008135 -0.000002745 0.000008138 0.000000438 -0.000004102 -0.000003236 0.000000103 -0.000003117 0.000002197 0.000015321 0.000002159 0.000001425 -0.000008431 -0.000005820 -0.000004935 0.000006202 -0.000004491 0.000003508 -0.000006809 0.000000878 -0.000000062 -0.000001123 0.000002454 -0.000002308 -0.000000266 -0.000004176 -0.000004177 -0.000003874 0.000000010 0.000005113 -0.000002186 0.000008028 0.000003060 -0.000004498 -0.000006831 -0.000004513 -0.000006048 0.000009310 -0.000002495 -0.000006841 0.000001596 -0.000009858 -0.000002059 0.000000415 -0.000001283 340.2469999999998 AuxInfo=1/0/N:18,17,27,26,22,16,21,24,12,19,15,23,11,10,25,20,13,8,14,9,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3CC3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s6;s7;s4;s10;s11s13;s8;s9;s10;s11;s1s12;s2s15;s13;s16s20;s5s14;s5s21;s1s3;s2;s25;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000291286 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:18,17,27,26,22,16,21,24,12,19,15,23,11,10,25,20,13,8,14,9,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3CC3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s6;s7;s4;s10;s11s13;s8;s9;s10;s11;s1s12;s2s15;s13;s16s20;s5s14;s5s21;s1s3;s2;s25;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20767.inp" -scrdir="/scratch/" chk=000291286-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 000291286 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 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 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000151 0.000032 0.029615 0.006424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.784218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2394.8094950482 314 736 314 96 96 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 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5.676093 6.772149 3.664135 3.783972 2.503299 1.405077 2.612159 3.709307 2.947808 0.000000 2.457875 6.646458 4.029789 1.468497 7.518863 2.597600 3.751727 3.714899 2.521427 3.248039 5.029846 0.000000 6.457265 7.837276 6.548528 3.797766 2.897224 2.421187 2.825585 4.262312 4.672631 1.440780 2.515904 4.651234 0.000000 7.068894 7.107268 7.166486 4.232081 2.478311 2.837800 2.431708 3.855021 4.692273 2.535033 1.440568 5.389182 1.459605 0.000000 5.603295 2.379353 6.410220 3.652492 7.142856 3.753633 2.648881 1.411897 2.454998 5.064984 3.369735 4.943456 5.458532 4.777659 0.000000 3.196842 3.777281 4.771543 2.548730 8.541768 3.682942 3.672174 2.480244 1.406246 5.028733 5.010838 3.085622 6.071743 6.075983 2.861855 0.000000 4.953000 8.575173 5.168021 3.194693 5.239829 2.595860 3.933472 4.936880 4.560910 1.522257 4.465350 3.204232 2.553682 3.910709 6.342798 5.730675 0.000000 7.542316 5.195922 7.773809 4.844547 4.378562 3.888687 2.530322 3.130713 4.502117 4.463862 1.517604 6.276613 3.926465 2.596240 3.233156 5.596229 5.979671 0.000000 1.484975 7.396716 2.791395 2.541030 8.334523 3.577694 4.749178 4.677943 3.443722 4.028425 5.998059 1.538892 5.452495 6.294822 5.842877 3.751022 3.621212 7.241315 0.000000 5.473676 1.410126 6.515969 4.207537 8.534158 4.714153 3.870262 2.439012 2.803670 6.103427 4.754674 5.242193 6.690945 6.136375 1.415056 2.458446 7.225675 4.625113 6.019851 0.000000 7.518395 9.262135 7.451579 5.060339 2.447893 3.761047 4.261618 5.700652 6.055505 2.516106 3.794903 5.688562 1.439012 2.462924 6.884431 7.441318 2.942225 5.058432 6.368505 8.128145 0.000000 4.414637 2.502294 5.780295 3.788450 9.154641 4.692222 4.270458 2.836730 2.425841 6.094083 5.430130 4.486141 6.953524 6.686966 2.467936 1.414803 6.972661 5.638505 5.131119 1.420522 8.373348 0.000000 8.489895 8.068473 8.453491 5.671424 1.347068 4.275144 3.773751 5.120490 6.080408 3.816062 2.524999 6.805912 2.475741 1.440410 5.846822 7.443220 5.024185 3.034174 7.694130 7.249871 2.757525 7.947577 0.000000 8.815659 9.904290 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1.105630 6.954812 6.931811 5.968365 8.508107 8.315500 3.108909 8.827248 4.343875 2.539498 2.426122 7.832233 3.940804 4.246727 4.743307 3.023623 8.293009 9.112358 8.520784 0.000000 2.113575 7.766026 2.290229 2.786810 7.831599 3.460967 4.665225 4.825599 3.808840 3.670820 5.774764 2.214753 5.019744 5.928013 6.048766 4.354393 3.159932 7.059942 1.103687 6.399127 5.840332 5.679582 7.269847 7.173077 2.498396 8.469967 3.980001 3.100318 2.631648 6.930353 4.061891 3.821092 3.695485 2.122559 7.027361 7.867072 7.530968 1.806585 0.000000 7.465812 9.966617 7.385571 5.289685 3.415027 4.156521 4.947496 6.321169 6.453332 2.768014 4.707611 5.645261 2.205517 3.470080 7.595579 7.788960 2.584521 6.055015 6.191402 8.757419 1.093106 8.846552 3.848590 2.143288 7.888677 11.210925 9.254540 6.582874 4.988710 7.855838 8.139490 2.667976 2.084934 3.624483 6.706674 6.142328 6.681400 6.602538 5.636055 0.000000 4.769177 2.784080 6.231156 4.699489 10.247728 5.715036 5.360947 3.930629 3.413971 7.103877 6.521284 5.181486 8.017681 7.779876 3.460610 2.166940 7.889832 6.676923 5.685303 2.192522 9.429088 1.093901 9.039476 10.392001 5.199496 2.574339 4.661617 4.628732 6.152299 4.336934 2.491307 8.331774 8.798273 7.444823 6.286052 7.757931 6.372678 6.417445 6.324377 9.864940 0.000000 9.125105 7.870179 9.097013 6.286591 2.059561 4.952489 4.159382 5.337980 6.476040 4.723417 2.771241 7.527181 3.477142 2.200933 5.812106 7.772407 6.024794 2.684251 8.453764 7.224193 3.851154 8.091618 1.094616 3.295269 9.349075 9.327117 10.205457 8.186418 7.428965 5.337998 8.659573 6.462532 6.070506 6.847668 3.499335 1.924255 3.320593 9.323607 8.067986 4.941079 9.167389 0.000000 9.664929 10.998978 9.431826 7.210894 2.102111 5.873687 6.145580 7.609654 8.131819 4.683920 5.337198 7.847418 3.462965 3.897561 8.654687 9.531085 4.978408 6.254570 8.499547 9.980975 2.171326 10.374600 3.294162 1.095400 9.980055 12.370392 11.254546 8.734808 7.270166 8.608320 10.069720 5.075940 4.456708 6.018584 7.013205 5.900908 6.913863 9.011371 7.914735 2.481894 11.449821 4.154986 0.000000 8.214156 2.046774 9.197495 7.506268 11.362704 8.036182 7.070102 5.715175 6.088688 9.412304 7.688128 8.402051 9.883187 9.124601 4.425772 5.370212 10.558789 7.074783 9.053797 3.333261 11.306449 3.960433 10.024518 11.924536 8.365802 1.100076 7.677551 7.988718 9.281651 4.458051 6.052271 11.067378 11.370604 10.351704 6.494750 7.930270 6.536392 9.911580 9.500344 12.010883 3.667920 9.739955 13.018561 0.000000 6.720731 2.133982 7.667874 6.552659 11.201275 7.296406 6.566742 5.131689 5.163810 8.693125 7.429703 7.300499 9.369895 8.825885 4.096963 4.226178 9.674235 7.119113 7.724326 2.784079 10.807685 2.876382 9.899014 11.586798 6.777761 1.108271 5.961519 6.893877 8.282251 4.501312 4.741432 10.238927 10.479413 9.307229 6.476385 8.084578 6.780669 8.554196 8.181985 11.399250 2.370311 9.787715 12.676479 1.803832 0.000000 7.115383 2.133532 8.479939 6.534046 11.132631 7.275314 6.545967 5.120890 5.153690 8.673994 7.402253 7.213211 9.331052 8.782221 4.089339 4.218574 9.683009 7.105517 7.929633 2.777822 10.756129 2.869944 9.839304 11.522179 7.511715 1.108197 6.898593 6.632671 8.071120 4.492785 4.746694 10.073571 10.594636 9.412234 6.706068 8.084263 6.524774 8.676745 8.537977 11.347426 2.368317 9.723355 12.604954 1.804269 1.809491 0.000000 2.592569 7.037342 3.229400 5.342414 11.456726 6.572055 7.081980 6.253797 5.095589 7.487286 8.386481 4.963414 8.763250 9.167842 6.682755 4.314189 7.464434 9.130864 4.041874 6.094539 9.892511 4.923086 10.556695 11.125525 2.161854 6.971875 1.102780 4.820835 5.948628 7.672371 3.577281 8.053028 8.092675 6.509931 8.676138 10.132324 9.353133 4.371982 4.456151 9.911822 4.773466 11.050716 12.010032 7.965311 6.213774 7.018720 0.000000 2.717642 5.513565 3.117433 4.525754 10.323805 5.610873 5.819369 4.881708 3.971428 6.683975 7.049948 4.653550 7.808722 7.977209 5.148813 3.259496 6.997779 7.620446 4.083869 4.604473 9.050129 3.651940 9.317726 10.173113 2.146193 5.615736 1.105137 4.627282 5.734604 6.068948 2.947597 7.710156 7.630694 6.202362 7.066275 8.615696 7.854135 4.805788 4.351650 9.251362 3.685307 9.693747 11.128097 6.580553 4.877198 5.858838 1.781948 0.000000 3.335417 7.171832 2.636434 5.670806 11.097664 6.638908 7.018628 6.317466 5.433723 7.473752 8.164793 5.619277 8.600225 8.915740 6.706890 4.942560 7.536172 8.820075 4.605820 6.304203 9.694181 5.437611 10.212602 10.832791 2.147195 7.266443 1.099296 5.781623 6.600121 7.559910 4.541155 8.320637 7.975866 6.630867 8.221850 9.731827 9.214065 5.152151 4.600105 9.777605 5.465107 10.659804 11.705593 8.164866 6.435666 7.578914 1.806272 1.798983 0.000000 C22H22N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:18,17,27,26,22,16,21,24,12,19,15,23,11,10,25,20,13,8,14,9,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3CC3C3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s6;s7;s4;s10;s11s13;s8;s9;s10;s11;s1s12;s2s15;s13;s16s20;s5s14;s5s21;s1s3;s2;s25;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2388613 0.1373700 0.0950302 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= 21321 NPrTT= 109444 LenC2= 17986 LenP2D= 55327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.16D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 300 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1184.79352035957 -1184.79220305762 0.001317301951 -1185.01732884406 -0.225125786436 -1184.43411544670 0.583213397358 -1185.14546728671 -0.711351840007 -1185.18900499078 -0.043537704074 -1185.19438931266 -0.005384321877 -1185.19465366745 -0.000264354792 -1185.19468658118 -0.000032913733 -1185.19469593295 -0.000009351771 -1185.19455358072 0.000142352230 -1185.19457014739 -0.000016566667 -1185.19456730649 0.000002840905 -1185.19457047138 -0.000003164896 -1185.19457056279 -0.000000091409 -1185.19457056372 -0.000000000929 -1185.19457056388 -0.000000000159 -1185.19457056391 -0.000000000026 -1185.19457056385 0.000000000052 -1185.19457056 19 1.179456321104e+03 -7.550011182183e+03 2.790550795466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 1.29D+03 1.66D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.52D+02 2.16D+00. 147 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.72D+00 9.09D-02. 147 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 9.66D-04 2.03D-03. 107 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.71D-07 2.34D-05. 16 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.68D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 7.38D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 714 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.245 -36.958 283.377 20.241 27.323 156.534 854.154 -56.736 561.319 81.228 83.470 289.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9947.500S 2018-04-11T12:38:22.000+02:00 -18.81517 -18.79075 -18.77083 -14.05064 -13.98497 -10.04079 -9.97073 -9.96295 -9.96126 -9.95284 -9.95243 -9.94360 -9.92682 -9.92461 -9.92250 -9.92158 -9.92113 -9.91795 -9.91607 -9.91606 -9.91538 -9.91275 -9.91215 -9.90651 -9.90366 -9.90338 -9.89469 -1.01535 -0.96578 -0.94167 -0.90808 -0.85156 -0.78708 -0.77934 -0.74223 -0.73197 -0.70789 -0.69613 -0.68783 -0.67516 -0.66412 -0.65795 -0.63332 -0.61140 -0.60493 -0.58263 -0.56806 -0.54789 -0.53173 -0.52418 -0.51279 -0.49314 -0.47832 -0.46808 -0.45760 -0.44968 -0.44338 -0.43692 -0.42524 -0.42222 -0.41672 -0.41321 -0.40603 -0.40117 -0.39721 -0.39170 -0.38874 -0.38119 -0.37982 -0.37750 -0.37438 -0.36903 -0.36746 -0.36521 -0.35604 -0.35506 -0.34395 -0.34086 -0.33882 -0.33504 -0.32375 -0.32247 -0.31217 -0.30813 -0.29475 -0.28473 -0.28048 -0.27119 -0.26040 -0.25397 -0.24138 -0.23892 -0.20831 -0.19590 -0.19088 -0.16714 -0.08117 -0.05490 -0.05350 -0.02490 -0.01625 0.00136 0.03135 0.04278 0.05274 0.06544 0.07668 0.07896 0.08230 0.08747 0.09450 0.10228 0.10698 0.10894 0.11233 0.11878 0.12166 0.12208 0.12667 0.13007 0.13343 0.14065 0.14534 0.14808 0.15115 0.15791 0.15861 0.16218 0.16367 0.16564 0.16774 0.17384 0.18148 0.18515 0.18816 0.19404 0.20484 0.20679 0.21616 0.21804 0.22329 0.22532 0.22940 0.23114 0.23883 0.24089 0.24350 0.25489 0.25645 0.25893 0.26356 0.26559 0.27549 0.28099 0.28363 0.28982 0.29106 0.29309 0.29856 0.30554 0.30954 0.31435 0.32238 0.32509 0.32900 0.33688 0.34304 0.35072 0.35346 0.35750 0.35924 0.36286 0.36777 0.36913 0.37479 0.37895 0.38087 0.38651 0.39219 0.39369 0.39999 0.40534 0.40737 0.41696 0.42231 0.42375 0.42861 0.43181 0.44613 0.45521 0.45604 0.46199 0.47254 0.47346 0.47449 0.48518 0.49008 0.50145 0.50694 0.52354 0.53450 0.53971 0.54944 0.55079 0.55406 0.57118 0.57558 0.58806 0.60262 0.61106 0.62043 0.62484 0.63050 0.63343 0.64108 0.65047 0.66024 0.67120 0.67414 0.70062 0.71709 0.72526 0.73034 0.74553 0.75402 0.78332 0.79183 0.80855 0.82449 0.83639 0.85054 0.85468 0.86580 0.87178 0.88029 0.89653 0.91131 0.91775 0.92714 0.94560 0.94695 0.96748 0.97022 0.98222 0.98851 0.99493 1.01287 1.02479 1.03410 1.04386 1.04847 1.05462 1.06873 1.07534 1.08444 1.09049 1.09557 1.10190 1.10671 1.11363 1.11627 1.12786 1.14209 1.16920 1.17735 1.19084 1.20153 1.20979 1.22390 1.25142 1.26649 1.27831 1.29103 1.29598 1.31824 1.32637 1.35285 1.37900 1.39327 1.40599 1.42566 1.48642 1.50829 1.57123 1.65542 1.68459 1.80004 22.28239 22.35842 22.44823 22.48145 22.50902 22.51276 22.57283 22.58224 22.59124 22.59867 22.60589 22.62455 22.63213 22.64989 22.66402 22.69395 22.71718 22.72937 22.75382 22.79984 22.81784 22.85606 31.53946 31.56254 41.48143 41.51200 41.56329 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 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.278858 -0.269562 -0.241142 -0.230240 0.008275 -0.012972 0.063408 0.179356 0.185432 0.182190 0.126563 -0.471970 0.363259 0.188157 -0.473629 -0.351792 -0.860204 -0.850646 -0.254572 0.292991 -0.329088 -0.389113 -0.549791 -0.393004 0.305529 -0.537048 -0.755976 0.248584 0.260656 0.266940 0.260582 0.235890 0.243961 0.241328 0.243863 0.237670 0.241511 0.224935 0.252160 0.230932 0.242488 0.248892 0.237237 0.244934 0.216282 0.218080 0.244841 0.263062 0.249618 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 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 C C -0.278858 -0.269562 -0.241142 -0.230240 0.008275 -0.012972 0.063408 0.179356 0.185432 0.182190 0.126563 0.037270 0.363259 0.188157 -0.206689 -0.091209 -0.139025 -0.127602 0.222523 0.292991 -0.098156 -0.146625 -0.300899 -0.155767 0.305529 0.142247 0.001545 0.00000 -2.51610431e+00 -7.45263356e-01 -1.26868733e+00 4.39245302e+02 -3.69584381e+01 2.83376786e+02 2.02411588e+01 2.73231576e+01 1.56534099e+02 -6.5902 0.0006 0.0008 0.0011 3.3582 4.6182 16.2872 24.6990 35.9694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8912 24.6953 35.9656 41.9441 50.7841 72.3349 78.9773 87.2677 105.2219 112.0330 120.9610 130.7855 131.7662 169.8077 177.2151 194.8577 223.6884 238.7258 254.9279 269.1238 275.2569 310.9729 325.0650 327.7563 356.2259 360.7406 371.9687 395.4380 408.0397 422.1759 431.5443 462.3331 472.1908 484.8074 495.0389 545.1778 560.3140 570.5620 589.3163 599.9950 608.8908 612.8964 622.0452 643.3844 676.9852 715.4863 724.8391 758.1802 764.5654 771.8010 798.0527 813.0675 814.7342 828.2251 867.1252 882.8754 884.0113 905.5489 918.7507 920.0303 951.6483 961.1642 988.6938 1003.1849 1011.2789 1015.6724 1022.2086 1034.8765 1038.5807 1045.3230 1061.1728 1069.4078 1088.4613 1097.8291 1112.5756 1134.5058 1140.8611 1168.7278 1171.5334 1189.8635 1203.8274 1227.4913 1233.1470 1245.7296 1268.2605 1299.0091 1305.5526 1328.9762 1349.2464 1349.8722 1364.7694 1371.9489 1382.8278 1398.6826 1399.9809 1404.4225 1407.7099 1415.3314 1430.8151 1437.0008 1453.7326 1455.2143 1458.7364 1463.6705 1465.6343 1466.2081 1470.4066 1474.4945 1474.9145 1479.1019 1482.4741 1497.5056 1508.7587 1568.9355 1583.8163 1592.4499 1605.2535 1635.4899 1665.7710 2952.1698 2974.8594 2980.1051 3003.9677 3007.4114 3010.3572 3037.0129 3051.3540 3059.6443 3079.5482 3085.3451 3094.3356 3116.7463 3121.5395 3123.5790 3134.5843 3137.2498 3143.8818 3153.1517 3167.0296 3173.3057 3199.1671 6.8627 5.8597 3.4400 4.7777 3.8105 2.4898 1.4037 2.2407 2.1248 3.0061 3.7308 1.7529 3.0607 2.6899 2.8026 2.5148 2.1110 3.4361 1.5634 3.1537 5.5646 2.8568 3.9054 3.0702 4.9126 4.3679 2.9475 3.6358 4.9867 3.2812 2.8339 3.2033 4.8017 3.2994 5.5672 4.8575 3.0817 3.4197 3.3916 4.8046 5.3345 5.5198 3.7243 4.1100 6.4819 4.0669 5.5151 5.1292 3.8893 3.9409 1.5165 4.8195 3.4176 1.4423 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