Gaussian 09 GINC-KIMIK2022 CBGUSER 000243042 EM64L-G09RevD.01 21-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 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26517.inp" -scrdir="/scratch/" chk=000243042.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 000243042 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 13 14 15 12 34 35 6 7 13 22 8 14 23 10 24 25 11 26 27 12 13 15 28 11 29 30 31 32 14 33 16 17 18 19 36 20 37 21 38 21 39 40 1.2092 1.2086 1.2051 1.484 1.0183 1.0191 1.5405 1.5406 1.526 1.1226 1.5394 1.5203 1.1226 1.5337 1.11 1.1066 1.5343 1.1069 1.1088 1.5413 1.5266 1.5463 1.1247 1.5332 1.1102 1.1062 1.1071 1.1072 1.5368 1.1335 1.493 1.4002 1.4002 1.3974 1.095 1.3979 1.0913 1.3993 1.0888 1.3991 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 34 6 6 6 7 7 13 5 5 5 8 8 14 5 5 5 10 10 24 6 6 6 11 11 26 12 12 12 13 13 15 7 7 7 11 11 29 8 8 8 10 10 31 4 4 4 9 9 14 1 1 5 2 2 6 3 3 9 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 35 35 7 13 22 13 22 22 8 14 23 14 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 15 28 15 28 28 11 29 30 29 30 30 10 31 32 31 32 32 9 14 33 14 33 33 5 9 9 6 12 12 9 16 16 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 110.4882 110.9851 106.6276 110.3013 111.9872 108.6469 111.146 108.1218 106.4593 112.1155 109.3973 108.0902 110.6384 108.1755 108.3099 112.1841 109.3039 109.2274 109.3306 110.0886 106.5432 110.4105 109.9214 110.5751 110.0425 109.3807 106.4326 115.622 107.3133 108.9566 110.2372 106.3034 108.2059 111.6395 109.3156 109.7915 110.0166 110.1058 105.8027 111.0063 110.1019 109.6715 110.0701 109.9174 105.9497 108.1205 113.0875 108.2585 111.8294 108.048 107.3282 122.4672 120.4236 116.863 122.6691 120.9662 116.3626 121.1361 124.3892 114.4701 119.7916 119.4333 120.7717 119.4536 119.8562 120.6902 119.4217 120.0601 120.5182 120.0673 119.8476 120.0849 120.0762 119.8605 120.0628 120.209 119.9006 119.8903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 34 34 34 35 35 35 7 7 7 13 13 13 22 22 22 6 6 6 13 13 13 22 22 22 6 6 7 7 22 22 5 5 5 14 14 14 23 23 23 5 5 8 8 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 13 13 13 15 15 15 28 28 28 12 12 15 15 28 28 12 12 13 13 28 28 7 7 7 29 29 29 30 30 30 4 4 9 9 33 33 3 3 9 9 15 15 18 18 15 15 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 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 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 14 33 9 14 33 8 14 23 8 14 23 8 14 23 10 24 25 10 24 25 10 24 25 1 9 1 9 1 9 11 26 27 11 26 27 11 26 27 2 12 2 12 2 12 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 4 14 33 4 14 33 4 14 33 1 5 1 5 1 5 3 16 3 16 3 16 8 31 32 8 31 32 8 31 32 2 6 2 6 2 6 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -161.0999 74.5111 -44.2774 80.8339 -43.5552 -162.3437 54.8611 177.9842 -64.2797 -69.4841 53.6391 171.3752 173.2104 -63.6664 54.0696 -53.5198 -174.9599 68.8284 71.3076 -50.1325 -166.3442 -172.1904 66.3695 -49.8422 138.4589 -47.2252 14.5856 -171.0984 -102.9317 71.3842 -56.662 -178.2501 64.528 -179.0829 59.3291 -57.8928 62.4285 -59.1595 -176.3815 124.0984 -56.4169 -111.9068 67.5779 6.5001 -174.0152 54.5574 -67.3982 176.9555 175.9822 54.0265 -61.6197 -67.3004 170.7439 55.0977 56.3407 -65.7986 177.9959 177.857 55.7177 -60.4877 -65.5567 172.304 56.0985 -162.5709 -37.4325 80.4706 73.9703 -160.8913 -42.9882 -42.9723 82.1661 -159.9308 -146.3622 39.1988 -24.4529 161.1081 92.5972 -81.8418 42.7343 -136.5219 -83.9694 96.7744 160.1681 -19.0881 -55.6663 66.4916 -177.1776 65.8845 -171.9576 -55.6267 -177.884 -55.7261 60.6048 -10.1544 170.3515 -132.4958 48.0101 109.1715 -70.3226 100.6554 -78.6767 -80.1161 100.5519 -179.2039 0.6981 0.1191 -179.9789 179.4235 -0.5926 0.0981 -179.918 -0.1941 179.6482 179.9047 -0.253 -0.2406 -179.9673 179.7756 0.0488 0.0526 179.9345 -179.7893 0.0926 0.1668 -179.7151 179.893 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12076 LenP2D= 39065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00311 0.00400 0.00472 0.00544 0.00609 0.00725 0.00820 0.01325 0.01733 0.01973 0.02059 0.02098 0.02099 0.02101 0.02106 0.02112 0.02114 0.02155 0.02211 0.02304 0.02849 0.03190 0.03447 0.03794 0.03871 0.04107 0.04301 0.04450 0.04506 0.04677 0.04801 0.04994 0.05086 0.05348 0.05464 0.05737 0.05862 0.06185 0.06327 0.06585 0.07371 0.07451 0.07922 0.08051 0.08143 0.08346 0.09060 0.11567 0.12029 0.12355 0.13115 0.14887 0.15695 0.15977 0.15995 0.16004 0.16021 0.16121 0.16321 0.17295 0.17336 0.20017 0.20073 0.21825 0.21943 0.22885 0.23456 0.24551 0.24846 0.25189 0.25896 0.26253 0.27116 0.27359 0.27660 0.28337 0.28538 0.28637 0.28807 0.28830 0.29507 0.30103 0.30729 0.31130 0.31218 0.31335 0.31759 0.32584 0.32608 0.32736 0.32899 0.32920 0.32939 0.32966 0.33006 0.34200 0.34678 0.34914 0.34928 0.34965 0.35860 0.37915 0.41719 0.42534 0.44535 0.44859 0.45315 0.45748 0.46221 0.48481 0.70198 0.97109 1.00359 RFO step: Lambda=-4.63317904D-08. 1 2 0.00100297 0.00000053 0.00000020 0.00000006 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 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 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 D120 D121 D122 D123 D124 D125 D126 D127 2.37663 2.38532 2.39408 2.74534 1.92707 1.93676 2.96550 2.92349 2.90127 2.10289 2.94855 2.88310 2.09217 2.92475 2.08928 2.09558 2.92115 2.09066 2.09447 2.97715 2.92115 2.91647 2.09351 2.92131 2.08969 2.09112 2.09707 2.09133 2.90076 2.10719 2.82523 2.68508 2.68801 2.66537 2.06931 2.65951 2.06894 2.67263 2.06981 2.67680 2.06988 2.07069 2.00898 1.98224 2.02501 1.94513 1.91859 1.86382 1.98520 1.90113 1.84314 1.93890 1.94843 1.88718 1.93935 1.88157 1.86483 1.97394 1.90528 1.88579 1.91377 1.90819 1.87410 1.92963 1.90201 1.92448 1.93012 1.90497 1.87186 1.95062 1.90526 1.84526 1.95398 1.88735 1.91809 1.94899 1.90401 1.90740 1.91370 1.92040 1.86747 1.93825 1.90606 1.91193 1.91824 1.92283 1.86504 1.93668 1.93363 1.95755 1.91761 1.84463 1.87063 2.14893 2.13786 1.99638 2.12714 2.10713 2.04877 2.07951 2.11262 2.09106 2.14409 2.06126 2.07783 2.10107 2.10632 2.07579 2.10425 2.06091 2.11802 2.09627 2.09317 2.09375 2.09407 2.09469 2.09442 2.09288 2.09430 2.09601 -1.55243 2.59569 0.50621 2.33707 0.20201 -1.88747 0.92819 3.10354 -1.13318 -1.28933 0.88601 2.93248 3.00253 -1.10531 0.94116 -0.89512 -3.03075 1.21957 1.28566 -0.84996 -2.88283 -2.94705 1.20051 -0.83236 2.17782 -0.95762 -0.01709 3.13065 -2.10085 1.04689 -0.99112 -3.11595 1.11706 3.11160 0.98677 -1.06340 1.07364 -1.05118 -3.10136 2.26841 -0.89129 -1.83968 1.28380 0.20850 -2.95120 0.91834 -1.19974 3.04716 3.04922 0.93115 -1.10514 -1.18364 2.98147 0.94519 1.01275 -1.10545 3.14064 3.12093 1.00273 -1.03437 -1.10700 3.05798 1.02088 -2.99905 -0.85470 1.15808 1.11301 -3.02583 -1.01305 -0.94955 1.19479 -3.07561 -2.17630 0.95918 -0.03267 3.10281 2.08287 -1.06483 0.37085 -2.76989 -1.79831 1.34414 2.38718 -0.75356 -0.97107 1.13998 -3.09259 1.14138 -3.03075 -0.98014 -3.09239 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0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00012 -0.00007 0.00003 -0.00003 -0.00007 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00025 0.00013 0.00021 0.00003 0.00005 -0.00008 -0.00001 0.00003 -0.00001 0.00015 0.00000 -0.00015 -0.00004 -0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00036 0.00070 0.00047 -0.00007 0.00027 0.00004 0.00004 0.00012 0.00006 0.00006 0.00014 0.00008 0.00002 0.00010 0.00004 0.00000 0.00000 0.00003 -0.00012 -0.00012 -0.00009 0.00009 0.00009 0.00011 -0.00025 -0.00006 -0.00019 -0.00001 -0.00034 -0.00016 -0.00008 -0.00009 -0.00007 -0.00004 -0.00005 -0.00003 -0.00018 -0.00020 -0.00018 -0.00063 -0.00042 -0.00068 -0.00047 -0.00051 -0.00030 -0.00004 -0.00002 -0.00003 -0.00008 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 0.00009 0.00012 0.00012 0.00016 0.00018 0.00019 0.00008 0.00010 0.00011 -0.00016 -0.00035 -0.00017 -0.00029 -0.00048 -0.00029 -0.00023 -0.00042 -0.00023 0.00044 0.00026 0.00062 0.00044 0.00053 0.00035 -0.00121 -0.00141 -0.00133 -0.00153 -0.00127 -0.00147 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00044 0.00022 0.00066 0.00044 0.00052 0.00031 0.00034 0.00017 0.00054 0.00037 -0.00012 -0.00003 0.00005 0.00015 0.00009 0.00004 -0.00007 -0.00012 0.00000 0.00004 -0.00009 -0.00005 0.00005 0.00002 0.00009 0.00007 -0.00003 -0.00006 -0.00007 -0.00009 0.00001 0.00003 0.00004 0.00006 2.37668 2.38540 2.39399 2.74528 1.92709 1.93674 2.96570 2.92346 2.90125 2.10288 2.94852 2.88314 2.09215 2.92477 2.08928 2.09558 2.92116 2.09068 2.09446 2.97731 2.92122 2.91655 2.09354 2.92132 2.08969 2.09112 2.09708 2.09133 2.90059 2.10713 2.82532 2.68505 2.68797 2.66537 2.06932 2.65953 2.06896 2.67265 2.06981 2.67680 2.06989 2.07070 2.00893 1.98241 2.02519 1.94513 1.91847 1.86373 1.98526 1.90116 1.84326 1.93881 1.94837 1.88710 1.93950 1.88164 1.86486 1.97396 1.90522 1.88583 1.91379 1.90817 1.87408 1.92964 1.90207 1.92449 1.93009 1.90496 1.87181 1.95063 1.90538 1.84519 1.95401 1.88733 1.91802 1.94898 1.90400 1.90744 1.91369 1.92040 1.86745 1.93825 1.90604 1.91194 1.91823 1.92284 1.86504 1.93664 1.93363 1.95750 1.91735 1.84476 1.87084 2.14896 2.13790 1.99631 2.12713 2.10716 2.04876 2.07966 2.11261 2.09091 2.14405 2.06124 2.07789 2.10106 2.10631 2.07581 2.10421 2.06097 2.11800 2.09624 2.09314 2.09380 2.09408 2.09470 2.09441 2.09289 2.09433 2.09596 -1.55207 2.59640 0.50668 2.33700 0.20229 -1.88743 0.92823 3.10366 -1.13312 -1.28928 0.88615 2.93256 3.00255 -1.10521 0.94120 -0.89512 -3.03075 1.21960 1.28554 -0.85008 -2.88293 -2.94696 1.20060 -0.83225 2.17757 -0.95769 -0.01728 3.13064 -2.10119 1.04674 -0.99120 -3.11604 1.11699 3.11157 0.98673 -1.06343 1.07346 -1.05138 -3.10154 2.26778 -0.89171 -1.84037 1.28333 0.20799 -2.95150 0.91830 -1.19976 3.04714 3.04914 0.93108 -1.10520 -1.18374 2.98138 0.94510 1.01285 -1.10533 3.14076 3.12109 1.00291 -1.03418 -1.10693 3.05808 1.02099 -2.99920 -0.85506 1.15792 1.11272 -3.02631 -1.01334 -0.94978 1.19437 -3.07585 -2.17587 0.95944 -0.03205 3.10325 2.08341 -1.06447 0.36963 -2.77130 -1.79964 1.34261 2.38591 -0.75503 -0.97104 1.13997 -3.09259 1.14139 -3.03078 -0.98016 -3.09240 -0.98139 1.06924 -0.15082 3.00845 -2.29674 0.86253 1.99009 -1.13383 -3.10680 0.03146 0.03412 -3.11081 3.13716 -0.00804 -0.00107 3.13691 -3.13739 0.00709 0.00100 -3.13771 -0.00008 3.14051 -3.13812 0.00246 0.00022 -3.14050 3.13883 -0.00189 0.00131 -3.14111 -3.13927 0.00149 -0.00138 3.14104 3.13935 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.004474 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.994920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 13 14 15 12 34 35 6 7 13 22 8 14 23 10 24 25 11 26 27 12 13 15 28 11 29 30 31 32 14 33 16 17 18 19 36 20 37 21 38 21 39 40 1.2577 1.2623 1.2669 1.4528 1.0198 1.0249 1.5693 1.547 1.5353 1.1128 1.5603 1.5257 1.1071 1.5477 1.1056 1.1089 1.5458 1.1063 1.1083 1.5754 1.5458 1.5433 1.1078 1.5459 1.1058 1.1066 1.1097 1.1067 1.535 1.1151 1.495 1.4209 1.4224 1.4105 1.095 1.4073 1.0948 1.4143 1.0953 1.4165 1.0953 1.0958 -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 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 12 12 34 6 6 6 7 7 13 5 5 5 8 8 14 5 5 5 10 10 24 6 6 6 11 11 26 12 12 12 13 13 15 7 7 7 11 11 29 8 8 8 10 10 31 4 4 4 9 9 14 1 1 5 2 2 6 3 3 9 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 35 35 7 13 22 13 22 22 8 14 23 14 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 15 28 15 28 28 11 29 30 29 30 30 10 31 32 31 32 32 9 14 33 14 33 33 5 9 9 6 12 12 9 16 16 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 115.1062 113.5738 116.0246 111.4478 109.9273 106.789 113.7437 108.9265 105.6042 111.0906 111.637 108.1274 111.1166 107.8063 106.847 113.0982 109.1646 108.0477 109.6508 109.3311 107.378 110.5596 108.977 110.2645 110.5875 109.1467 107.2494 111.7622 109.1635 105.7255 111.9549 108.1373 109.8986 111.669 109.0916 109.2857 109.6468 110.031 106.998 111.0534 109.2091 109.5456 109.907 110.1698 106.8588 110.9635 110.7888 112.1591 109.8707 105.6894 107.1794 123.1246 122.4901 114.3844 121.8764 120.7295 117.3858 119.1472 121.0441 119.8087 122.8476 118.1013 119.0508 120.3824 120.6834 118.9339 120.5646 118.0816 121.3536 120.1072 119.9297 119.963 119.9816 120.0168 120.0015 119.9132 119.9943 120.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 34 34 34 35 35 35 7 7 7 13 13 13 22 22 22 6 6 6 13 13 13 22 22 22 6 6 7 7 22 22 5 5 5 14 14 14 23 23 23 5 5 8 8 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 13 13 13 15 15 15 28 28 28 12 12 15 15 28 28 12 12 13 13 28 28 7 7 7 29 29 29 30 30 30 4 4 9 9 33 33 3 3 9 9 15 15 18 18 15 15 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 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 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 14 33 9 14 33 8 14 23 8 14 23 8 14 23 10 24 25 10 24 25 10 24 25 1 9 1 9 1 9 11 26 27 11 26 27 11 26 27 2 12 2 12 2 12 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 4 14 33 4 14 33 4 14 33 1 5 1 5 1 5 3 16 3 16 3 16 8 31 32 8 31 32 8 31 32 2 6 2 6 2 6 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -88.9478 148.7223 29.0035 133.9044 11.5746 -108.1442 53.1814 177.8196 -64.9266 -73.8734 50.7648 168.0186 172.0324 -63.3295 53.9243 -51.2865 -173.649 69.8762 73.6631 -48.6993 -165.1742 -168.8535 68.784 -47.6908 124.7797 -54.8678 -0.9793 179.3732 -120.3699 59.9826 -56.7869 -178.5307 64.003 178.2817 56.5379 -60.9284 61.5153 -60.2285 -177.6948 129.9704 -51.0673 -105.406 73.5563 11.9463 -169.0915 52.6168 -68.74 174.5896 174.7076 53.3508 -63.3196 -67.8175 170.8257 54.1552 58.0265 -63.3377 179.9452 178.8163 57.4521 -59.265 -63.4265 175.2092 58.4922 -171.8327 -48.9708 66.3532 63.7708 -173.3673 -58.0434 -54.4055 68.4564 -176.2196 -124.6931 54.957 -1.872 177.778 119.3398 -61.0101 21.248 -158.7031 -103.0354 77.0135 136.7752 -43.1759 -55.6381 65.3161 -177.1923 65.3964 -173.6494 -56.1578 -177.1808 -56.2266 61.265 -8.6665 172.3587 -131.6313 49.3939 113.9938 -64.9811 -178.0264 1.7924 1.9237 -178.2575 179.753 -0.4594 -0.0641 179.7235 -179.7644 0.4036 0.0615 -179.7706 -0.0046 179.9353 -179.7959 0.144 0.0099 -179.9387 179.8364 -0.1122 0.0768 -179.9693 -179.8631 0.0908 -0.0794 179.9668 179.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248064 0.000000 3.340345 5.178848 0.000000 4.813685 2.768344 3.401242 0.000000 2.402540 3.465554 4.454881 4.321163 0.000000 3.582739 2.399170 4.583683 3.897687 1.540502 0.000000 2.779579 4.778507 5.414152 5.817384 1.540585 2.528516 0.000000 3.901064 3.402563 4.434423 4.552047 2.555108 1.539423 2.965861 0.000000 2.379545 3.547891 2.402126 2.449626 2.600895 3.008586 3.932868 3.666733 0.000000 3.197697 5.347197 5.309812 6.282953 2.551479 2.951135 1.533724 2.528035 4.469552 0.000000 4.162534 4.720583 5.423806 5.993131 2.982427 2.524109 2.537158 1.534253 4.715478 1.533165 0.000000 3.647167 2.394619 2.811795 1.484030 3.026880 2.597772 4.450927 3.161545 1.541281 4.809675 4.550038 0.000000 1.209211 4.042018 3.175118 3.831458 1.526047 2.542105 2.529517 3.140928 1.526593 3.142783 3.744700 2.596339 0.000000 4.106059 1.208641 4.180759 2.520509 2.498054 1.520341 3.865463 2.516173 2.549320 4.352252 3.872602 1.536849 2.915520 0.000000 2.754459 4.830786 1.205107 3.014126 3.906864 4.305158 4.998094 4.551185 1.546253 5.231401 5.535211 2.486949 2.520796 3.848932 0.000000 3.335567 5.921254 2.390364 3.868896 4.854023 5.521921 5.882590 5.938817 2.555876 6.296852 6.821176 3.714265 3.407105 5.038396 1.493014 0.000000 3.089340 6.798620 3.338520 5.081932 5.043740 6.028267 5.789892 6.458886 3.297649 6.259415 7.073372 4.710491 3.590529 5.839923 2.503403 1.400209 0.000000 4.692845 6.390957 3.192106 3.947578 5.954327 6.464958 7.120102 6.953415 3.472427 7.586907 7.987452 4.298972 4.608697 5.702891 2.498867 1.400219 2.434616 0.000000 4.346434 7.953342 4.589197 6.109049 6.268205 7.321113 6.973929 7.833916 4.556768 7.532882 8.423534 5.942534 4.883856 7.074184 3.783651 2.416070 1.397361 2.803729 0.000000 5.596490 7.607356 4.485533 5.205890 7.017853 7.682287 8.107407 8.244668 4.683318 8.663407 9.201638 5.622231 5.670982 6.960556 3.780960 2.416168 2.803335 1.397920 2.426010 0.000000 5.454759 8.310263 5.053233 6.160246 7.153071 8.056595 8.043808 8.629505 5.126066 8.639625 9.393460 6.325183 5.784629 7.562717 4.279894 2.786939 2.422767 2.423229 1.399261 1.399111 0.000000 2.984585 3.452369 5.113602 4.424027 1.122600 2.176982 2.170136 3.510467 2.915204 3.500413 3.960073 3.394886 2.135376 2.759633 4.357401 5.072219 5.218204 6.048024 6.297146 6.995770 7.104996 0.000000 4.483384 2.528636 5.700476 4.663193 2.169631 1.122581 2.786027 2.169820 4.014029 3.329710 2.768469 3.532904 3.490072 2.154987 5.386830 6.545456 7.005659 7.451036 8.253484 8.631960 8.989078 2.447765 0.000000 2.524418 5.609492 5.635921 6.330377 2.176281 3.487687 1.110025 3.957736 4.189624 2.170614 3.491423 5.030130 2.693267 4.665694 5.106708 5.746564 5.395377 7.033172 6.459428 7.873321 7.624109 2.536236 3.807513 0.000000 3.832787 4.917280 6.406965 6.400668 2.172731 2.835467 1.106582 3.416977 4.756781 2.177777 2.848557 5.099909 3.469472 4.220401 5.960885 6.837860 6.763099 8.018357 7.898472 8.991607 8.938712 2.423533 2.634130 1.776566 0.000000 4.956833 3.332102 4.999716 4.737129 3.510176 2.180866 3.970657 1.106877 4.396931 3.488789 2.177874 3.534148 4.128882 2.758835 5.240319 6.682660 7.345287 7.571861 8.721657 8.912409 9.422104 4.337362 2.494114 5.008890 4.247117 0.000000 3.479305 3.800589 3.461242 4.217135 2.852291 2.190697 3.384186 1.108847 3.208664 2.813371 2.170847 2.815840 2.856302 2.758267 3.763456 5.200568 5.771905 6.222952 7.167011 7.533921 7.941130 3.884863 3.101676 4.187379 4.096890 1.774578 0.000000 2.894824 3.731518 3.260893 2.556121 3.002013 3.586929 4.380975 4.546919 1.124749 5.207248 5.556743 2.183323 2.135314 2.982329 2.177773 2.564132 3.220133 3.244612 4.256829 4.273212 4.695852 2.885822 4.421215 4.501177 5.083732 5.254872 4.243233 0.000000 2.623776 5.689076 4.579951 6.126059 2.854388 3.390915 2.170579 2.825944 4.146069 1.110239 2.179108 4.665906 2.863490 4.571503 4.602738 5.627892 5.537876 6.959036 6.820493 8.013654 7.953563 3.879122 4.045062 2.459924 3.087131 3.833665 2.657964 4.980075 0.000000 4.000632 6.343932 6.292309 7.385999 3.504859 3.951350 2.173706 3.488945 5.523476 1.106224 2.177237 5.914774 4.130035 5.404467 6.232378 7.220794 7.041592 8.549018 8.253166 9.567039 9.436278 4.322649 4.141065 2.514570 2.482383 4.330534 3.820763 6.215413 1.767849 0.000000 4.990812 4.843526 6.410184 6.560687 3.409692 2.818328 2.841616 2.178766 5.455743 2.177402 1.107054 5.182067 4.485667 4.214697 6.441480 7.707240 7.956472 8.841379 9.281732 10.047469 10.243653 4.185090 2.599541 3.852897 2.707578 2.491398 3.088848 6.181817 3.094486 2.490617 0.000000 4.782637 5.527547 5.673245 6.615722 3.986179 3.485301 3.494373 2.173344 5.407318 2.175543 1.107178 5.191482 4.512206 4.681609 5.995354 7.321812 7.583711 8.491207 8.948116 9.726788 9.928688 5.015209 3.781316 4.324330 3.853921 2.515417 2.477867 6.349871 2.488257 2.519542 1.767779 0.000000 3.884129 3.035310 2.359916 2.131002 3.533747 2.921315 4.746055 2.892327 2.177806 4.738553 4.306161 1.133485 3.013425 2.164343 2.558887 3.981855 5.010555 4.607301 6.307506 5.993319 6.721263 4.167011 3.918315 5.381794 5.472403 3.138939 2.260602 3.089404 4.466935 5.828974 5.059698 4.725153 0.000000 5.630170 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0.21401 0.32942 1.13247 0.85916 0.97908 0.83916 1.29499 0.99274 1.11185 0.39159 0.34554 0.18784 1.15939 0.83097 0.84221 0.79530 1.14305 0.93944 0.97869 0.49165 0.19311 0.17564 1.17428 0.81397 0.71888 0.63492 0.86008 0.88868 0.89477 0.06307 0.04101 0.14025 1.17427 0.81399 0.71884 0.63696 0.88994 0.87564 0.88262 0.11896 -0.00794 0.05328 1.17426 0.81419 0.72043 0.65153 0.89894 0.87831 0.89078 0.16632 0.11024 0.13875 1.17426 0.81419 0.72093 0.65028 0.90567 0.89835 0.86623 0.17611 0.14403 0.12527 1.17429 0.81381 0.72567 0.64261 0.88374 0.87735 0.89535 0.09781 0.05484 0.16247 1.17426 0.81426 0.72096 0.63089 0.90932 0.89021 0.87118 0.18146 0.13849 0.10463 1.17427 0.81423 0.72237 0.62414 0.88700 0.86383 0.91509 0.14552 0.06530 0.17938 1.17432 0.81400 0.72278 0.62687 0.84496 0.82330 0.93515 0.06056 0.03612 0.24117 1.17459 0.81365 0.78928 0.39787 0.88691 0.88008 0.70816 0.05358 0.03385 0.13635 1.17459 0.81361 0.78936 0.37062 0.88509 0.88601 0.70568 0.14800 0.07933 0.13851 1.17457 0.81361 0.79387 0.37959 0.92534 0.67923 0.87585 0.10523 0.13830 0.04200 1.17430 0.81383 0.75610 0.41345 0.90030 0.91309 0.81990 -0.10930 -0.14228 0.13675 1.17435 0.81399 0.75234 0.55437 0.93960 0.90509 0.78596 0.11535 0.15013 0.19282 1.17436 0.81398 0.75213 0.54902 0.90253 0.92336 0.80129 0.04215 0.21535 0.22863 1.17438 0.81409 0.75453 0.51749 0.91118 0.91680 0.79320 -0.01786 0.15171 0.22947 1.17438 0.81411 0.75542 0.51164 0.92171 0.90801 0.79146 0.09918 0.07063 0.18300 1.17439 0.81413 0.75602 0.52182 0.92909 0.89604 0.79371 0.13459 0.01186 0.20408 0.50537 0.23749 0.50627 0.24155 0.50943 0.26120 0.51428 0.27177 0.51430 0.25826 0.51469 0.26181 0.49882 0.20444 0.51215 0.24440 0.51504 0.27841 0.51422 0.28637 0.51422 0.27452 0.49722 0.20193 0.50632 0.20874 0.50536 0.22288 0.51025 0.20222 0.51513 0.21999 0.51909 0.24593 0.51904 0.24682 0.51909 0.24834 1.2404 -0.1511 -2.2157 2.5438 -110.8187 -127.2186 -126.4677 6.9229 6.6573 -5.7081 10.6829 -5.7169 -4.9660 6.9229 6.6573 -5.7081 -72.9233 19.3464 -4.8032 -50.1775 28.4916 -8.3837 7.0866 -1.9684 16.7700 -0.6417 -5710.6712 -1816.1710 -687.3892 175.2185 125.8562 189.0357 31.9262 32.0157 99.3651 -1364.8848 -1162.4334 -394.0982 -43.7875 67.4353 35.0638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331816 0.000000 3.548490 5.161811 0.000000 4.833909 2.715643 3.022343 0.000000 2.459491 3.600475 4.727548 4.358098 0.000000 3.558364 2.440272 4.893730 3.860414 1.569276 0.000000 2.868573 4.898408 5.884234 5.866038 1.547042 2.575147 0.000000 3.794694 3.418053 5.081659 4.579398 2.580577 1.560308 2.991808 0.000000 2.461659 3.589213 2.427242 2.496048 2.589641 3.017157 3.974240 3.823772 0.000000 3.225021 5.432400 6.085928 6.372387 2.582134 3.000215 1.547711 2.548766 4.647472 0.000000 4.122265 4.737422 6.221710 6.040460 3.005746 2.553065 2.559705 1.545808 4.890950 1.545891 0.000000 3.592168 2.435101 2.745678 1.452772 3.063488 2.615035 4.510708 3.264791 1.575438 4.930645 4.665189 0.000000 1.257658 4.130163 3.390244 3.857076 1.535288 2.542054 2.581306 3.174760 1.545804 3.249982 3.822004 2.584053 0.000000 4.094189 1.262257 4.236994 2.459633 2.560446 1.525668 3.929657 2.545087 2.546025 4.419745 3.908421 1.535014 2.924831 0.000000 2.823092 4.878470 1.266895 2.997823 3.950144 4.430058 5.140957 4.930819 1.543329 5.622434 5.966679 2.541686 2.560326 3.894860 0.000000 3.279009 6.100496 2.407017 4.220157 4.746935 5.562257 5.771910 6.175543 2.628884 6.415109 7.031660 3.918587 3.332805 5.152046 1.495050 0.000000 3.460450 6.360691 3.703241 4.879398 4.635986 5.716040 5.549343 6.567967 3.036723 6.469486 7.266418 4.521856 3.458821 5.464639 2.560964 1.420883 0.000000 4.312593 7.310184 2.823714 5.155780 6.071165 6.832472 7.011591 7.276120 3.914693 7.500255 8.124444 5.016345 4.591813 6.377386 2.502379 1.422434 2.450525 0.000000 4.573580 7.717636 4.863466 6.189920 5.878724 7.059757 6.626419 7.910911 4.447105 7.575528 8.506542 5.923227 4.757071 6.855130 3.845592 2.456723 1.410451 2.825085 0.000000 5.246914 8.515220 4.230811 6.408255 7.064393 7.988765 7.890239 8.505989 5.085799 8.471251 9.248359 6.306960 5.633474 7.600824 3.805610 2.457618 2.828208 1.407350 2.450468 0.000000 5.358895 8.696178 5.076983 6.853843 6.985040 8.090026 7.724300 8.788302 5.302955 8.507521 9.421887 6.691979 5.704317 7.809136 4.332699 2.838529 2.447624 2.445303 1.414296 1.416499 0.000000 3.124012 3.587682 5.157788 4.423106 1.112799 2.170201 2.179094 3.512750 2.781362 3.521569 3.959514 3.373713 2.124747 2.794340 4.210531 4.816890 4.439745 6.217435 5.611161 7.100190 6.844978 0.000000 4.487471 2.522916 5.951223 4.572530 2.183911 1.107128 2.836168 2.171821 3.958201 3.364341 2.777182 3.511778 3.478585 2.128958 5.437933 6.504793 6.512433 7.822255 7.813071 8.932373 8.931211 2.432673 0.000000 2.676397 5.744026 6.043415 6.388476 2.176854 3.524946 1.105601 3.972670 4.210142 2.183722 3.511229 5.073211 2.742248 4.726693 5.184186 5.536134 5.143316 6.721517 6.053245 7.439926 7.149093 2.561284 3.853836 0.000000 3.936415 5.015755 6.814884 6.408905 2.164734 2.873796 1.108935 3.443587 4.739824 2.182071 2.863915 5.134690 3.499353 4.268498 6.036988 6.662975 6.318449 7.959182 7.359805 8.807336 8.544821 2.407283 2.689731 1.784506 0.000000 4.830398 3.277845 5.597964 4.716289 3.531985 2.186598 4.003156 1.106328 4.526554 3.513212 2.194585 3.611743 4.142263 2.752747 5.607029 6.953193 7.429434 8.016115 8.805122 9.303284 9.657082 4.332635 2.492368 5.029539 4.286058 0.000000 3.288817 3.851656 4.249538 4.311511 2.860899 2.204754 3.377103 1.108347 3.446513 2.810836 2.177575 2.967536 2.879886 2.808521 4.266695 5.547347 6.128775 6.515801 7.463228 7.782166 8.200324 3.880476 3.097308 4.164479 4.094423 1.783145 0.000000 3.148597 3.589614 3.229200 2.651740 2.830184 3.375394 4.260785 4.507351 1.107839 5.225621 5.524182 2.157634 2.164025 2.799705 2.184725 2.809221 2.781446 4.182784 4.128343 5.175971 5.156195 2.564129 4.100559 4.423943 4.851418 5.175406 4.337049 0.000000 2.620064 5.788961 5.471908 6.262237 2.893173 3.436214 2.176653 2.833808 4.401046 1.105814 2.182229 4.814509 3.000443 4.648547 5.104403 5.851579 6.050223 6.800868 7.123459 7.769641 7.915834 3.917385 4.070039 2.465979 3.086810 3.840267 2.644548 5.134146 0.000000 4.070998 6.410640 7.118397 7.470881 3.525086 3.991105 2.179729 3.508491 5.695837 1.106571 2.187730 6.032572 4.243035 5.461500 6.635108 7.323211 7.284841 8.374077 8.290865 9.261108 9.226235 4.331966 4.165998 2.533693 2.470935 4.355885 3.825113 6.221732 1.778418 0.000000 4.968334 4.802548 7.101522 6.539639 3.398480 2.811509 2.851352 2.179406 5.546192 2.188495 1.109724 5.242767 4.525206 4.204963 6.770553 7.821505 7.933804 8.993537 9.166859 10.096111 10.176916 4.141114 2.577360 3.866954 2.709862 2.508536 3.091015 6.022148 3.098836 2.503251 0.000000 4.725588 5.525270 6.633682 6.689285 4.016910 3.512912 3.518170 2.181499 5.645305 2.189592 1.106684 5.336502 4.611208 4.717935 6.551871 7.652442 8.016888 8.627019 9.244061 9.775949 10.057549 5.021624 3.782317 4.348228 3.867807 2.523819 2.497816 6.394019 2.499082 2.538019 1.780050 0.000000 3.554256 3.090173 2.477566 2.139151 3.445016 2.886954 4.684860 2.961158 2.162296 4.752783 4.376635 1.115076 2.824915 2.147275 2.702329 4.188652 5.020449 5.098275 6.404968 6.464141 7.025177 4.041967 3.885376 5.276315 5.420709 3.249135 2.356708 3.051978 4.478664 5.851869 5.108122 4.843657 0.000000 5.193215 3.624178 2.638245 1.019762 5.118478 4.657725 6.580784 5.152511 2.994197 6.956348 6.626564 2.099437 4.394710 3.329188 2.986561 4.189155 5.083891 4.869603 6.328250 6.155625 6.789962 5.282559 5.451723 7.053799 7.217854 5.254475 4.700881 3.307902 6.709455 8.062616 7.225601 7.160864 2.359862 0.000000 5.610171 2.216946 4.034380 1.024888 4.729301 3.990002 6.231946 4.784039 3.293977 6.766964 6.268797 2.086115 4.528994 2.469104 3.993634 5.175508 5.710434 6.142644 7.004960 7.359707 7.738289 4.695878 4.488685 6.858820 6.623609 4.736272 4.715130 3.278036 6.800282 7.844822 6.618019 6.941804 2.786803 1.734196 0.000000 3.210857 5.703880 4.065867 4.647765 3.856346 5.005246 4.792879 6.025093 2.678817 5.887991 6.676776 4.173760 2.946933 4.849556 2.808251 2.192246 1.095030 3.450512 2.164003 3.923108 3.432365 3.490079 5.690309 4.425205 5.449656 6.897242 5.756189 2.175726 5.639064 6.692218 7.232054 7.525246 4.823603 5.066922 5.362540 0.000000 4.666572 7.412874 2.459056 5.105507 6.458184 7.025405 7.424808 7.285703 4.203253 7.727758 8.209017 5.032584 4.952207 6.492103 2.665494 2.165215 3.432305 1.094838 3.919644 2.186947 3.447084 6.737917 8.067650 7.243185 8.413490 7.933882 6.422649 4.662987 6.961823 8.633775 9.135280 8.601226 4.916667 4.631426 6.109414 4.343979 0.000000 5.110247 8.139934 5.833954 6.868797 6.162450 7.441627 6.795389 8.404244 5.080337 7.882323 8.895671 6.575989 5.247131 7.332158 4.732539 3.448074 2.174999 3.920378 1.095296 3.443076 2.178817 5.745858 8.081177 6.134515 7.410437 9.326893 8.071074 4.601851 7.535506 8.514762 9.463781 9.697127 7.152739 7.119987 7.601716 2.486728 5.014923 0.000000 6.152232 9.446421 4.881374 7.215490 8.075197 8.954747 8.873226 9.379225 6.051065 9.361561 10.124597 7.181477 6.610056 8.537624 4.675007 3.449331 3.923541 2.173176 3.443023 1.095334 2.181247 8.161018 9.928081 8.416357 9.820534 10.148985 8.589158 6.202780 8.594383 10.135205 11.014967 10.582512 7.246775 6.846348 8.174994 5.018424 2.524995 4.348097 0.000000 6.321629 9.734117 6.148454 7.908334 7.951819 9.114554 8.610512 9.830298 6.373152 9.420123 10.404857 7.774994 6.717153 8.864662 5.428382 3.934291 3.439776 3.438157 2.179539 2.182579 1.095763 7.764393 9.926083 7.956909 9.400170 10.719361 9.253934 6.173198 8.828429 10.079080 11.146286 11.041138 8.120524 7.838161 8.772853 4.333497 4.356168 2.509118 2.513605 0.000000 0.5474816 0.1979533 0.1676146 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12034 LenP2D= 38741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -937.953512320297 -938.093650844176 -0.140138523880 -938.246116915725 -0.152466071549 -937.305540693030 0.940576222695 -938.295098702819 -0.989558009789 -938.383276869326 -0.088178166508 -938.385379039977 -0.002102170651 -938.385451173531 -0.000072133554 -938.385461422264 -0.000010248734 -938.385566636448 -0.000105214184 -938.385566338813 0.000000297635 -938.385567321452 -0.000000982639 -938.385567511178 -0.000000189726 -938.385567546488 -0.000000035310 -938.385567549048 -0.000000002561 -938.385567549178 -0.000000000130 -938.385567549262 -0.000000000084 -938.385567549234 0.000000000028 -938.385567549 18 9.347845934401e+02 -5.593508231800e+03 2.017607632464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.88022136e-01 -5.94414808e-02 -8.71714804e-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 8 8 8 7 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 -0.021805306 0.072259159 0.008560506 0.019672722 -0.071990292 -0.025637323 0.017464327 0.002209931 0.072992082 0.002861217 0.007961087 0.008546006 0.005400537 0.006960905 -0.009306279 0.005804567 -0.010517433 -0.006482990 -0.002970256 0.008031168 -0.009373630 0.002402571 0.000122102 0.007422841 -0.002653507 -0.008473543 -0.001736802 -0.000399442 0.008136374 0.003153038 0.005410901 0.002985805 0.006909963 -0.001288077 -0.006280494 0.006703602 0.019205415 -0.060412863 -0.011952892 -0.011606583 0.060261906 0.020939419 -0.016724721 -0.002775265 -0.069463442 0.004536836 0.000927201 0.006840099 0.007617690 0.010765392 -0.003423207 -0.000781229 -0.009790371 0.005031791 -0.002059814 0.007536283 -0.003670365 -0.006719675 -0.006306118 0.000478734 -0.010628887 0.002822593 -0.004548054 -0.000342378 0.000172208 0.006180097 -0.007563653 0.000517246 0.005026624 0.001014294 -0.002293899 0.000995248 0.001222775 -0.001598246 0.000030227 -0.000577693 -0.000966590 -0.000917139 -0.000098026 0.001191567 -0.000134026 0.005548313 0.001835417 0.007132640 0.001550584 -0.001593494 -0.000771441 0.000465368 -0.000075772 -0.000788165 0.000370122 -0.001411233 -0.001921556 -0.000235153 -0.000150773 0.000354530 -0.005189575 -0.001305309 -0.012982780 0.000503331 -0.006391135 0.008465088 -0.001543763 -0.001218236 -0.011020043 -0.000519647 -0.000759092 0.000406005 0.001204739 -0.002386115 0.001132153 -0.000793448 0.004213808 -0.001748496 -0.003552674 -0.003144534 0.000290761 -0.004202804 0.000930654 -0.001712826 0.072992082 0.016728560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.413969804133 -938.413985566642 -0.000015762509 -938.413985487955 0.000000078687 -938.413985642646 -0.000000154691 -938.413985670665 -0.000000028018 -938.413985674958 -0.000000004294 -938.413985675179 -0.000000000220 -938.413985675176 0.000000000003 -938.413985675202 -0.000000000026 -938.413985675 9 9.337545077957e+02 -5.546346500398e+03 1.994738891149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774163 -18.771033 -18.763714 -13.971219 -10.006131 -9.999153 -9.998218 -9.953294 -9.932119 -9.931759 -9.929495 -9.928321 -9.926136 -9.925049 -9.921744 -9.919870 -9.918079 -9.910827 -9.903314 -9.900467 -9.893324 -0.972221 -0.965972 -0.958334 -0.814248 -0.791914 -0.780848 -0.729854 -0.704606 -0.694073 -0.690357 -0.683100 -0.629470 -0.598884 -0.571652 -0.569214 -0.555282 -0.532492 -0.505962 -0.501204 -0.476969 -0.466616 -0.464062 -0.440346 -0.437890 -0.428924 -0.416806 -0.411485 -0.407614 -0.397453 -0.395540 -0.388694 -0.386205 -0.376903 -0.370313 -0.363391 -0.360232 -0.356851 -0.347695 -0.343581 -0.329980 -0.328575 -0.325405 -0.321326 -0.314023 -0.311695 -0.306199 -0.287579 -0.284222 -0.274372 -0.242445 -0.239547 -0.222524 -0.214953 -0.209678 -0.181411 -0.105580 -0.091412 -0.072622 -0.050522 -0.014019 0.058500 0.069656 0.082488 0.083790 0.094147 0.096013 0.101385 0.105438 0.106675 0.118886 0.124040 0.129083 0.131204 0.137199 0.141469 0.146131 0.154206 0.157976 0.162630 0.167797 0.171269 0.176901 0.183671 0.186933 0.193225 0.200125 0.202158 0.204822 0.209118 0.216245 0.217831 0.221856 0.226595 0.241998 0.246637 0.253399 0.259601 0.269158 0.275849 0.280579 0.283937 0.286062 0.299065 0.301773 0.309706 0.313593 0.319114 0.326336 0.329703 0.340925 0.343985 0.349570 0.359860 0.364490 0.368367 0.372894 0.378192 0.386172 0.394222 0.399017 0.405303 0.411516 0.413502 0.421688 0.423005 0.431194 0.440348 0.457094 0.460724 0.464539 0.468053 0.474512 0.477537 0.485113 0.498976 0.504095 0.512848 0.526407 0.531055 0.545608 0.549332 0.551851 0.570093 0.581409 0.601144 0.609102 0.612057 0.618749 0.632669 0.645694 0.655631 0.670089 0.693290 0.720633 0.724580 0.739785 0.757482 0.773905 0.785655 0.800874 0.822742 0.842507 0.858922 0.865912 0.875868 0.888421 0.894336 0.907100 0.914049 0.938257 0.953054 0.959207 0.978801 0.980797 0.995451 0.998974 1.014575 1.040411 1.044494 1.051269 1.058865 1.074216 1.093266 1.115623 1.122787 1.125896 1.134834 1.141303 1.167408 1.186889 1.190902 1.205115 1.240397 1.274428 1.296474 1.313376 1.330744 1.385314 1.414190 1.432642 1.466026 1.489246 1.540319 1.662886 1.694101 1.755492 22.314863 22.430046 22.505157 22.513180 22.541722 22.544391 22.592439 22.603776 22.619815 22.652608 22.659745 22.670707 22.676634 22.678198 22.689438 22.703762 22.765390 31.510696 41.519830 41.535612 41.568472 29.116241 29.116948 29.116702 22.048543 15.955378 15.955020 15.954631 15.957594 15.953528 15.956312 15.956141 15.953061 15.954276 15.955959 15.955412 15.955512 15.954335 15.957484 15.957624 15.958115 15.958042 2.598588 2.621114 2.638767 1.784278 1.512358 1.415348 1.546008 1.572789 1.472948 1.607536 1.567538 1.676998 1.581633 1.443335 1.490766 1.502540 1.378335 1.332766 1.437544 1.251021 1.333112 1.164719 1.251501 1.290435 1.476699 1.469895 1.420331 1.486616 1.301454 1.403903 1.344341 1.379473 1.740581 1.801759 1.445121 1.646275 1.400628 1.429396 1.273833 1.533366 1.510719 1.423612 1.567168 1.723920 1.405546 1.446710 1.291640 1.355044 1.389003 1.230199 1.269402 2.303721 2.317513 2.264759 1.705789 1.811842 2.062256 2.052407 1.394666 1.721249 1.157937 1.288325 1.163405 1.190976 1.411295 1.450184 1.446328 1.206544 1.213565 1.229218 1.254738 1.233262 1.372841 1.327826 1.227425 1.494273 1.339769 1.501261 1.513453 1.457719 1.660484 1.610842 1.493856 1.830730 1.312261 1.324578 1.537267 1.407609 1.384660 1.360873 1.394661 1.486269 1.319129 1.506879 1.522005 1.370207 1.534403 1.447740 1.554169 1.808696 1.498315 1.726839 1.736805 1.623855 1.576644 1.435949 1.571435 1.854339 1.957286 1.632052 1.623707 1.685865 1.705616 1.885233 1.573497 1.801737 1.760081 1.964409 2.116206 1.972251 2.028669 2.040517 2.208662 2.254900 1.944773 2.334787 2.170998 2.521320 2.405813 2.094268 2.267124 2.078991 1.851930 2.234896 2.304864 2.194249 2.770435 2.571238 2.437458 2.057691 2.064575 1.841628 2.246984 2.129271 1.914939 2.274747 3.008716 2.107410 2.269972 2.234279 2.080039 2.579058 2.210353 1.912631 2.666742 2.082732 1.973160 2.204778 2.364351 2.579880 2.318133 2.585104 2.672598 2.882398 2.827551 2.740340 2.801439 2.751873 2.735746 2.935399 2.887080 3.027282 3.006641 2.877845 3.012397 2.887834 2.930723 3.021895 2.975109 2.953097 2.857025 3.008494 2.872109 2.701145 2.838972 2.654859 2.813522 2.830302 2.891033 2.760927 2.818168 2.793848 2.813224 2.828302 3.004375 2.854202 2.831891 2.822512 3.053565 3.039792 3.205227 2.993492 3.300166 5.019733 5.114979 5.251072 57.412597 57.417959 57.413855 57.406268 57.405835 57.419349 57.402033 57.409450 57.406830 57.385220 57.393528 57.382306 57.392330 57.384797 57.392305 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85910 0.97833 0.86715 1.22140 1.13066 1.01207 0.38068 0.27726 0.30748 1.13255 0.85914 0.97780 0.86534 1.21772 1.13466 1.01218 0.38394 0.27331 0.32877 1.13253 0.85914 0.97445 0.87335 1.29848 1.01658 1.05234 0.43068 0.34018 0.24327 1.15918 0.83127 0.81949 0.78103 1.08195 0.93055 1.09912 0.37341 0.20601 0.35509 1.17431 0.81397 0.71917 0.63979 0.85501 0.87765 0.89733 0.06769 0.02244 0.12639 1.17431 0.81397 0.71973 0.64801 0.88458 0.85116 0.89617 0.10568 -0.01702 0.10404 1.17428 0.81420 0.72068 0.65977 0.90203 0.87123 0.88786 0.15915 0.11851 0.13626 1.17430 0.81419 0.72207 0.65326 0.90065 0.89804 0.85641 0.17924 0.14120 0.12190 1.17430 0.81380 0.72146 0.65876 0.86288 0.86581 0.91632 0.08950 0.01836 0.18534 1.17428 0.81427 0.72128 0.63409 0.89615 0.88701 0.87869 0.15228 0.13133 0.13468 1.17430 0.81424 0.72244 0.63240 0.88348 0.85091 0.92092 0.14308 0.04987 0.19547 1.17432 0.81401 0.72714 0.59455 0.85040 0.81841 0.93559 0.07859 0.01898 0.21924 1.17469 0.81370 0.78753 0.42451 0.85184 0.84972 0.73128 0.09574 0.04929 0.12495 1.17466 0.81366 0.78913 0.39425 0.85481 0.87344 0.71132 0.14307 0.06353 0.13752 1.17464 0.81362 0.79003 0.38479 0.90316 0.72630 0.82008 0.06165 0.11806 0.06851 1.17436 0.81382 0.75423 0.46993 0.88981 0.81886 0.89792 -0.07557 0.11050 -0.18372 1.17439 0.81395 0.75484 0.56917 0.91686 0.79027 0.89881 0.11156 0.17787 0.12119 1.17440 0.81399 0.75598 0.55969 0.89202 0.78743 0.92288 0.05267 0.18954 0.20163 1.17440 0.81410 0.75391 0.53336 0.89287 0.80365 0.91167 0.00142 0.21413 0.15821 1.17441 0.81413 0.75467 0.53727 0.91537 0.79486 0.89661 0.11929 0.16442 0.06109 1.17445 0.81412 0.75972 0.53513 0.91399 0.78875 0.88793 0.13097 0.20056 0.01817 0.51069 0.24740 0.51164 0.23225 0.51129 0.26583 0.51348 0.28132 0.51392 0.25781 0.51416 0.26901 0.50545 0.21097 0.51208 0.24216 0.51495 0.28152 0.51321 0.29241 0.51403 0.27532 0.50484 0.19577 0.49659 0.20706 0.48808 0.19714 0.51830 0.25520 0.51022 0.21404 0.51548 0.25377 0.51526 0.25056 0.51524 0.25044 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 O O O N 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 -0.166683 -0.185397 -0.220993 -0.637095 -0.193757 -0.180628 -0.443960 -0.461253 -0.306538 -0.424068 -0.387104 -0.231232 0.096741 0.044597 0.139152 0.329879 -0.328905 -0.350245 -0.257702 -0.232115 -0.223785 0.241910 0.256107 0.222883 0.205193 0.228268 0.216833 0.283587 0.245760 0.203531 0.194375 0.210649 0.299389 0.296352 0.314772 0.226494 0.275740 0.230749 0.234181 0.234317 0.00000 -9.11932934e-02 8.02966700e-01 -6.61162443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2318 2.0409 -1.6805 2.6539 -105.8830 -132.7708 -122.4643 2.1047 4.5266 -9.2009 14.4897 -12.3981 -2.0916 2.1047 4.5266 -9.2009 -105.2688 30.1032 7.0303 -32.0508 72.7654 24.3082 -19.3980 27.5775 19.8868 -5.4630 -5730.3193 -1873.3467 -736.9130 58.8095 22.5732 267.7388 -40.7512 68.7052 33.0005 -1436.5924 -1120.8413 -463.4124 -74.2063 78.2074 49.6870 0 -938.4139857 4.897E-9 1.924E-5 10.7727259,-9.2176495,-1.5550763,1.5648008,3.3653922,-6.8406438 C01 [X(C17H19N1O3)] -0.0911933 0.8029667 -0.6611624 @ -0.000010478 0.000042971 0.000017401 0.000019716 -0.000054116 -0.000033988 -0.000011184 0.000027999 -0.000035835 0.000042083 -0.000004749 0.000005712 -0.000030207 0.000023087 -0.000022413 0.000043604 -0.000025188 0.000027935 0.000000684 -0.000010089 -0.000011264 -0.000010426 0.000016221 -0.000022579 0.000017463 0.000025937 -0.000024124 0.000006509 0.000002919 -0.000011468 0.000000533 -0.000000076 0.000002381 0.000031594 -0.000025117 0.000015919 -0.000001076 -0.000010413 -0.000015951 -0.000076674 0.000031949 0.000030350 -0.000002428 -0.000059782 0.000069971 -0.000020378 0.000038539 0.000000681 -0.000006630 -0.000004325 0.000016427 0.000027509 -0.000002539 -0.000001703 0.000021760 -0.000000421 -0.000013744 -0.000010733 0.000009008 -0.000000556 -0.000009032 -0.000004995 0.000017652 0.000002950 -0.000007867 -0.000002165 -0.000008946 0.000003177 -0.000004632 -0.000003068 -0.000007469 -0.000008567 -0.000000266 -0.000000714 -0.000005930 0.000006362 -0.000003519 0.000006823 0.000004480 0.000000953 -0.000002594 -0.000006066 -0.000010388 -0.000006001 0.000002172 0.000004140 -0.000005627 0.000001205 0.000001017 -0.000006544 0.000001351 -0.000001590 -0.000012307 0.000004551 0.000000987 -0.000009855 -0.000002310 -0.000013568 -0.000009713 -0.000008085 0.000010911 0.000016747 -0.000016481 0.000006816 0.000009124 0.000006256 -0.000002494 -0.000003444 0.000002096 -0.000000582 0.000013801 -0.000001091 -0.000006333 0.000003074 -0.000000421 0.000006744 0.000007014 -0.000006899 0.000002959 0.000009990 266.18679999999983 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243042 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23181.inp" -scrdir="/scratch/" chk=000243042-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 000243042 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000462 0.000099 0.080023 0.023681 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.612371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.4391330373 248 580 248 76 76 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 40 40 40 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 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331816 0.000000 3.548490 5.161812 0.000000 4.833909 2.715643 3.022343 0.000000 2.459491 3.600475 4.727548 4.358098 0.000000 3.558365 2.440272 4.893731 3.860415 1.569276 0.000000 2.868573 4.898408 5.884234 5.866038 1.547042 2.575147 0.000000 3.794694 3.418053 5.081659 4.579398 2.580576 1.560308 2.991808 0.000000 2.461659 3.589214 2.427242 2.496048 2.589641 3.017157 3.974240 3.823772 0.000000 3.225021 5.432401 6.085928 6.372387 2.582134 3.000215 1.547712 2.548765 4.647472 0.000000 4.122265 4.737423 6.221709 6.040460 3.005746 2.553065 2.559705 1.545808 4.890950 1.545890 0.000000 3.592168 2.435101 2.745678 1.452771 3.063488 2.615035 4.510708 3.264791 1.575439 4.930645 4.665189 0.000000 1.257657 4.130164 3.390244 3.857076 1.535288 2.542054 2.581306 3.174760 1.545803 3.249983 3.822004 2.584054 0.000000 4.094189 1.262258 4.236994 2.459633 2.560447 1.525668 3.929658 2.545087 2.546025 4.419745 3.908421 1.535013 2.924832 0.000000 2.823092 4.878470 1.266895 2.997823 3.950144 4.430059 5.140958 4.930820 1.543328 5.622434 5.966679 2.541687 2.560326 3.894860 0.000000 3.279009 6.100496 2.407017 4.220156 4.746934 5.562257 5.771910 6.175543 2.628884 6.415108 7.031659 3.918587 3.332804 5.152046 1.495049 0.000000 3.460451 6.360691 3.703241 4.879398 4.635986 5.716041 5.549343 6.567967 3.036723 6.469486 7.266418 4.521857 3.458821 5.464639 2.560964 1.420883 0.000000 4.312593 7.310184 2.823714 5.155779 6.071165 6.832472 7.011591 7.276120 3.914692 7.500255 8.124443 5.016345 4.591812 6.377386 2.502378 1.422434 2.450524 0.000000 4.573580 7.717635 4.863466 6.189919 5.878724 7.059757 6.626418 7.910911 4.447104 7.575528 8.506542 5.923227 4.757071 6.855130 3.845591 2.456723 1.410451 2.825084 0.000000 5.246914 8.515220 4.230811 6.408254 7.064393 7.988765 7.890239 8.505989 5.085798 8.471251 9.248358 6.306960 5.633474 7.600824 3.805609 2.457618 2.828207 1.407349 2.450467 0.000000 5.358895 8.696178 5.076984 6.853843 6.985040 8.090027 7.724300 8.788302 5.302955 8.507521 9.421886 6.691980 5.704317 7.809136 4.332699 2.838529 2.447624 2.445303 1.414295 1.416499 0.000000 3.124012 3.587682 5.157788 4.423106 1.112799 2.170201 2.179093 3.512750 2.781362 3.521569 3.959513 3.373713 2.124747 2.794341 4.210531 4.816889 4.439745 6.217434 5.611160 7.100190 6.844978 0.000000 4.487471 2.522916 5.951223 4.572530 2.183911 1.107127 2.836168 2.171820 3.958201 3.364341 2.777182 3.511778 3.478585 2.128958 5.437933 6.504792 6.512433 7.822254 7.813070 8.932372 8.931211 2.432673 0.000000 2.676397 5.744026 6.043415 6.388476 2.176854 3.524946 1.105601 3.972670 4.210142 2.183723 3.511228 5.073210 2.742248 4.726693 5.184186 5.536134 5.143316 6.721517 6.053245 7.439925 7.149093 2.561283 3.853836 0.000000 3.936415 5.015755 6.814884 6.408905 2.164734 2.873795 1.108935 3.443587 4.739824 2.182072 2.863914 5.134690 3.499353 4.268498 6.036988 6.662975 6.318449 7.959181 7.359805 8.807335 8.544821 2.407283 2.689731 1.784506 0.000000 4.830397 3.277845 5.597963 4.716289 3.531985 2.186597 4.003156 1.106327 4.526554 3.513211 2.194585 3.611742 4.142263 2.752747 5.607029 6.953192 7.429434 8.016115 8.805121 9.303283 9.657082 4.332634 2.492367 5.029538 4.286057 0.000000 3.288817 3.851656 4.249538 4.311511 2.860899 2.204755 3.377103 1.108348 3.446513 2.810835 2.177575 2.967536 2.879886 2.808521 4.266695 5.547346 6.128775 6.515801 7.463227 7.782166 8.200324 3.880476 3.097308 4.164478 4.094422 1.783145 0.000000 3.148597 3.589613 3.229200 2.651739 2.830184 3.375394 4.260785 4.507351 1.107838 5.225621 5.524181 2.157634 2.164024 2.799704 2.184725 2.809220 2.781447 4.182783 4.128343 5.175970 5.156195 2.564129 4.100558 4.423943 4.851418 5.175405 4.337048 0.000000 2.620064 5.788961 5.471908 6.262236 2.893172 3.436214 2.176653 2.833808 4.401045 1.105814 2.182228 4.814509 3.000443 4.648547 5.104402 5.851578 6.050223 6.800868 7.123458 7.769640 7.915834 3.917384 4.070038 2.465978 3.086810 3.840266 2.644547 5.134146 0.000000 4.070998 6.410641 7.118397 7.470881 3.525086 3.991105 2.179729 3.508490 5.695836 1.106571 2.187729 6.032572 4.243035 5.461500 6.635108 7.323211 7.284842 8.374077 8.290864 9.261108 9.226235 4.331966 4.165998 2.533694 2.470936 4.355885 3.825112 6.221732 1.778418 0.000000 4.968334 4.802548 7.101522 6.539640 3.398480 2.811509 2.851353 2.179406 5.546192 2.188495 1.109724 5.242767 4.525207 4.204963 6.770553 7.821505 7.933805 8.993538 9.166859 10.096111 10.176916 4.141115 2.577360 3.866954 2.709863 2.508536 3.091015 6.022148 3.098837 2.503251 0.000000 4.725588 5.525270 6.633681 6.689285 4.016910 3.512912 3.518170 2.181499 5.645305 2.189592 1.106684 5.336502 4.611208 4.717934 6.551871 7.652441 8.016888 8.627019 9.244061 9.775949 10.057549 5.021623 3.782317 4.348228 3.867807 2.523819 2.497815 6.394018 2.499082 2.538018 1.780049 0.000000 3.554256 3.090174 2.477566 2.139152 3.445016 2.886954 4.684860 2.961159 2.162297 4.752783 4.376635 1.115077 2.824915 2.147275 2.702330 4.188652 5.020450 5.098276 6.404968 6.464141 7.025178 4.041968 3.885376 5.276315 5.420709 3.249135 2.356708 3.051978 4.478664 5.851869 5.108122 4.843656 0.000000 5.193215 3.624179 2.638245 1.019762 5.118478 4.657726 6.580784 5.152512 2.994197 6.956348 6.626564 2.099437 4.394710 3.329189 2.986561 4.189154 5.083891 4.869603 6.328250 6.155624 6.789962 5.282559 5.451723 7.053799 7.217855 5.254475 4.700881 3.307902 6.709455 8.062616 7.225602 7.160863 2.359862 0.000000 5.610171 2.216946 4.034380 1.024888 4.729302 3.990002 6.231946 4.784040 3.293977 6.766964 6.268797 2.086114 4.528994 2.469104 3.993634 5.175507 5.710434 6.142643 7.004959 7.359706 7.738289 4.695878 4.488685 6.858820 6.623609 4.736272 4.715130 3.278035 6.800282 7.844822 6.618019 6.941804 2.786803 1.734196 0.000000 3.210858 5.703880 4.065867 4.647765 3.856347 5.005247 4.792879 6.025093 2.678817 5.887992 6.676776 4.173761 2.946933 4.849556 2.808250 2.192246 1.095030 3.450511 2.164003 3.923107 3.432364 3.490079 5.690309 4.425205 5.449657 6.897241 5.756189 2.175727 5.639064 6.692219 7.232054 7.525246 4.823604 5.066922 5.362540 0.000000 4.666572 7.412874 2.459056 5.105507 6.458183 7.025405 7.424808 7.285703 4.203253 7.727757 8.209016 5.032585 4.952207 6.492103 2.665493 2.165215 3.432305 1.094839 3.919644 2.186947 3.447084 6.737917 8.067650 7.243185 8.413489 7.933881 6.422649 4.662987 6.961823 8.633775 9.135280 8.601225 4.916666 4.631426 6.109413 4.343978 0.000000 5.110247 8.139933 5.833953 6.868796 6.162449 7.441627 6.795389 8.404244 5.080336 7.882322 8.895670 6.575989 5.247130 7.332158 4.732538 3.448074 2.174999 3.920378 1.095296 3.443075 2.178817 5.745857 8.081176 6.134515 7.410436 9.326892 8.071073 4.601851 7.535505 8.514762 9.463781 9.697126 7.152739 7.119986 7.601715 2.486727 5.014924 0.000000 6.152232 9.446421 4.881375 7.215489 8.075197 8.954747 8.873227 9.379225 6.051065 9.361561 10.124597 7.181478 6.610055 8.537625 4.675007 3.449331 3.923541 2.173176 3.443023 1.095335 2.181248 8.161018 9.928081 8.416357 9.820534 10.148985 8.589158 6.202780 8.594383 10.135205 11.014967 10.582512 7.246776 6.846348 8.174993 5.018424 2.524996 4.348097 0.000000 6.321630 9.734118 6.148455 7.908335 7.951819 9.114555 8.610512 9.830299 6.373152 9.420123 10.404857 7.774995 6.717154 8.864662 5.428382 3.934292 3.439776 3.438157 2.179540 2.182579 1.095763 7.764393 9.926083 7.956909 9.400170 10.719361 9.253934 6.173199 8.828429 10.079080 11.146287 11.041139 8.120525 7.838162 8.772853 4.333498 4.356169 2.509119 2.513605 0.000000 C17H19NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,19,20,10,11,17,18,7,8,16,5,6,9,12,15,13,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:40O1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s7;s8s10;s4s9;s1s5s9;s2s6s12;s3s9;s15;s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5474816 0.1979533 0.1676146 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= 13530 NPrTT= 69133 LenC2= 12034 LenP2D= 38741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -937.983273866397 -938.110665874886 -0.127392008489 -938.234547600739 -0.123881725853 -937.424451874095 0.810095726643 -938.349703587604 -0.925251713508 -938.405712905154 -0.056009317550 -938.413792948134 -0.008080042980 -938.413949651466 -0.000156703332 -938.413960202397 -0.000010550932 -938.413967119381 -0.000006916984 -938.413951312353 0.000015807028 -938.413951344840 -0.000000032487 -938.413951695166 -0.000000350326 -938.413951931342 -0.000000236176 -938.413951945129 -0.000000013787 -938.413951946224 -0.000000001094 -938.413951946387 -0.000000000164 -938.413951946406 -0.000000000019 -938.413951946413 -0.000000000006 -938.413951946 19 9.337545938534e+02 -5.546346699899e+03 1.994739021062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409949. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.75D+02 9.78D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.12D+02 1.84D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.94D-01 5.19D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.60D-04 9.89D-04. 78 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.55D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.17D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.46D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.514 -17.650 175.257 4.173 12.471 157.386 385.150 -63.187 319.926 21.766 36.732 341.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4034.800S 2018-01-21T12:13:44.000+01:00 -18.77416 -18.77103 -18.76372 -13.97122 -10.00613 -9.99915 -9.99822 -9.95331 -9.93212 -9.93176 -9.92950 -9.92832 -9.92613 -9.92505 -9.92174 -9.91987 -9.91808 -9.91082 -9.90331 -9.90046 -9.89332 -0.97222 -0.96597 -0.95834 -0.81425 -0.79191 -0.78085 -0.72985 -0.70461 -0.69407 -0.69036 -0.68310 -0.62947 -0.59888 -0.57165 -0.56921 -0.55528 -0.53249 -0.50596 -0.50120 -0.47697 -0.46661 -0.46406 -0.44034 -0.43789 -0.42893 -0.41681 -0.41149 -0.40761 -0.39745 -0.39554 -0.38869 -0.38621 -0.37690 -0.37031 -0.36339 -0.36023 -0.35685 -0.34769 -0.34358 -0.32998 -0.32857 -0.32540 -0.32133 -0.31402 -0.31170 -0.30620 -0.28758 -0.28422 -0.27437 -0.24245 -0.23955 -0.22253 -0.21495 -0.20968 -0.18141 -0.10559 -0.09141 -0.07262 -0.05052 -0.01403 0.05851 0.06966 0.08249 0.08378 0.09415 0.09601 0.10138 0.10544 0.10668 0.11888 0.12404 0.12909 0.13121 0.13720 0.14147 0.14613 0.15420 0.15798 0.16263 0.16780 0.17126 0.17690 0.18367 0.18693 0.19323 0.20010 0.20216 0.20483 0.20912 0.21624 0.21785 0.22186 0.22660 0.24199 0.24664 0.25340 0.25960 0.26917 0.27585 0.28058 0.28395 0.28606 0.29906 0.30177 0.30973 0.31360 0.31911 0.32634 0.32969 0.34093 0.34400 0.34958 0.35986 0.36450 0.36836 0.37290 0.37819 0.38618 0.39421 0.39903 0.40531 0.41150 0.41352 0.42169 0.42301 0.43119 0.44034 0.45709 0.46072 0.46455 0.46806 0.47452 0.47756 0.48511 0.49899 0.50410 0.51285 0.52641 0.53106 0.54560 0.54934 0.55188 0.57006 0.58144 0.60115 0.60911 0.61206 0.61877 0.63268 0.64571 0.65563 0.67008 0.69327 0.72063 0.72460 0.73976 0.75749 0.77390 0.78562 0.80084 0.82276 0.84250 0.85893 0.86592 0.87587 0.88844 0.89434 0.90710 0.91406 0.93826 0.95306 0.95922 0.97882 0.98078 0.99546 0.99897 1.01461 1.04042 1.04450 1.05126 1.05885 1.07421 1.09326 1.11562 1.12277 1.12589 1.13483 1.14131 1.16740 1.18687 1.19090 1.20511 1.24039 1.27445 1.29649 1.31336 1.33075 1.38532 1.41419 1.43264 1.46602 1.48926 1.54030 1.66288 1.69410 1.75550 22.31487 22.43005 22.50516 22.51318 22.54172 22.54439 22.59244 22.60378 22.61981 22.65261 22.65975 22.67071 22.67664 22.67820 22.68944 22.70376 22.76539 31.51069 41.51983 41.53561 41.56847 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 O O O N 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 -0.166758 -0.185382 -0.220940 -0.637017 -0.193989 -0.180454 -0.443672 -0.461254 -0.306050 -0.424175 -0.387024 -0.231743 0.096853 0.044607 0.138890 0.329983 -0.328966 -0.350266 -0.257696 -0.232155 -0.223773 0.241955 0.256061 0.222798 0.205131 0.228272 0.216823 0.283509 0.245767 0.203530 0.194354 0.210624 0.299546 0.296359 0.314763 0.226481 0.275755 0.230743 0.234188 0.234320 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 O O O N C C C C C C C C C C C C C C C C C -0.166758 -0.185382 -0.220940 -0.025895 0.047967 0.075607 -0.015742 -0.016159 -0.022541 0.025123 0.017954 0.067802 0.096853 0.044607 0.138890 0.329983 -0.102485 -0.074512 -0.026953 0.002033 0.010547 0.00000 1.39032996e-01 -8.42195713e-01 -6.01175994e-01 2.42513804e+02 -1.76495636e+01 1.75257495e+02 4.17328883e+00 1.24706411e+01 1.57385916e+02 -9.6970 -7.9759 0.0005 0.0005 0.0010 7.1862 26.3528 29.6445 38.4417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1914 29.6134 38.3377 72.1841 80.2114 107.7531 121.1382 147.0979 168.7160 180.1315 207.6425 251.3792 265.2841 298.8166 306.2381 331.6042 336.9224 349.6686 385.5675 389.1001 397.7722 426.5873 447.7966 473.7820 483.4829 505.5095 581.6092 601.6461 613.6238 616.1781 647.2597 683.5140 691.7349 701.8640 733.7242 754.3446 775.5548 793.7228 821.3740 834.2476 854.1151 871.9766 902.3963 905.4035 925.8576 946.3871 962.5350 972.0763 989.1390 990.4699 1010.1545 1021.9946 1033.0133 1041.4745 1058.9669 1064.6374 1082.5776 1088.6324 1106.8637 1111.8579 1143.9011 1147.8148 1173.5332 1179.4143 1189.0386 1193.8365 1199.1157 1213.8840 1225.9999 1242.2815 1268.1376 1268.7195 1283.4143 1296.0331 1302.0659 1324.3214 1330.6650 1331.0838 1336.9174 1347.4447 1350.7170 1359.1707 1389.3512 1436.4980 1449.3674 1462.7011 1466.1784 1477.0014 1480.7309 1561.7638 1582.5600 1595.8663 1610.8246 1616.6627 1628.9444 2910.6562 2943.0192 2968.1063 2977.5799 2981.6243 2995.3684 3003.0909 3010.7304 3035.6118 3044.7863 3048.2757 3061.2021 3129.2838 3138.0612 3149.2911 3159.8870 3170.4261 3474.2217 3629.5409 4.8646 5.1036 4.2353 7.1964 4.7723 5.7002 5.7933 4.3712 4.6739 3.2133 4.4520 4.3414 3.3424 2.5959 3.0958 2.4342 2.0105 3.5043 5.1427 2.7394 2.7815 3.8175 3.8209 4.1890 2.4732 4.1080 2.4822 3.1856 6.3640 2.2743 6.3352 3.2020 1.9235 2.8197 4.0824 3.7090 1.9471 1.8866 3.4373 2.4321 1.2556 2.5904 2.3351 1.9260 2.9928 1.5407 2.2691 3.3883 1.4718 4.9094 1.3477 3.0363 2.4211 2.1646 1.6133 2.2037 2.0034 1.7177 1.3705 1.2579 2.4097 2.2088 1.0940 1.4395 1.2901 1.2908 1.8064 2.3731 1.4127 1.4093 1.5868 2.1217 1.2814 1.3136 1.4272 1.3587 1.3612 1.6978 1.3603 1.5488 1.5596 1.4748 9.0911 2.2784 1.0872 1.0855 1.0856 1.0897 2.2389 5.9161 1.9596 6.6794 6.6089 8.6426 2.2769 1.0793 1.0802 1.0637 1.0615 1.0648 1.0627 1.0816 1.0844 1.0964 1.1007 1.0991 1.1028 1.0851 1.0882 1.0926 1.0961 1.1011 1.0470 1.0973 0.0020 0.0026 0.0037 0.0221 0.0181 0.0390 0.0501 0.0557 0.0784 0.0614 0.1131 0.1616 0.1386 0.1366 0.1711 0.1577 0.1345 0.2524 0.4504 0.2444 0.2593 0.4093 0.4514 0.5540 0.3406 0.6185 0.4947 0.6794 1.4118 0.5088 1.5637 0.8814 0.5423 0.8184 1.2949 1.2435 0.6900 0.7003 1.3663 0.9973 0.5397 1.1604 1.1203 0.9302 1.5115 0.8130 1.2386 1.8864 0.8484 2.8377 0.8102 1.8685 1.5222 1.3833 1.0659 1.4717 1.3834 1.1994 0.9893 0.9162 1.8578 1.7145 0.8877 1.1797 1.0746 1.0840 1.5303 2.0603 1.2511 1.2814 1.5036 2.0122 1.2435 1.3000 1.4256 1.4040 1.4201 1.7723 1.4325 1.6568 1.6765 1.6052 10.3392 2.7701 1.3457 1.3683 1.3749 1.4006 2.8922 8.5018 2.8916 10.0227 10.1036 13.3087 3.5596 5.3875 5.5123 5.5214 5.5447 5.5772 5.6177 5.7471 5.7913 5.9527 6.0122 6.0174 6.0890 6.2603 6.3135 6.3849 6.4482 6.5211 7.4456 8.5167 0.9788 1.3921 0.5198 2.5089 1.7183 1.1982 1.3521 0.7541 3.1023 0.3736 0.6676 8.2337 1.1326 1.8147 6.6282 0.2611 10.4812 11.2608 4.7834 30.3743 0.0863 0.6267 5.9143 13.7910 5.6232 20.5464 113.9438 74.3725 0.8204 80.9066 21.3597 3.8278 41.2190 19.4738 5.0593 6.6129 38.4107 9.1676 8.2871 8.9533 1.3572 0.4629 26.5373 0.6109 15.5864 0.5802 11.6357 13.7985 0.8202 3.2784 0.1876 9.0332 6.1510 38.0645 0.6981 46.0578 6.1918 10.7932 14.1393 4.1918 16.9457 40.0919 7.5269 15.8127 9.3161 34.4402 62.1916 21.4966 16.9649 9.8568 58.4846 139.6952 4.3067 13.9381 23.5497 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