Gaussian 09 GINC-KIMIK2032 CBGUSER 000293688 EM64L-G09RevD.01 23-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 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20238.inp" -scrdir="/scratch/" chk=000293688.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 000293688 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 17 18 18 19 19 19 20 20 20 4 31 15 18 15 45 5 6 10 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 12 13 15 14 32 16 33 16 34 35 18 19 20 36 37 38 39 40 41 42 43 44 1.4419 0.9859 1.3993 1.4578 1.2781 1.0109 1.5444 1.541 1.5332 1.5335 1.1049 1.1076 1.5325 1.1053 1.1116 1.535 1.1094 1.1047 1.5345 1.105 1.11 1.1059 1.1056 1.4052 1.4031 1.4029 1.4914 1.3964 1.0915 1.3958 1.0903 1.3985 1.0892 1.0886 1.5406 1.5304 1.5311 1.121 1.1043 1.1007 1.0951 1.0948 1.0986 1.0967 1.0958 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 15 1 1 1 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 11 10 10 13 10 10 14 11 11 16 12 12 16 2 2 3 13 13 14 18 18 18 19 19 20 2 2 2 17 17 37 17 17 17 39 39 40 17 17 17 42 42 43 1 2 3 4 4 4 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 11 11 11 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 20 20 20 31 18 45 5 6 10 6 10 10 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 12 12 13 15 15 14 32 32 16 33 33 16 34 34 3 11 11 14 35 35 19 20 36 20 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.1702 118.4294 121.9627 108.4009 104.3937 109.3901 112.9674 111.9124 109.46 110.9417 109.9451 109.8657 110.1646 109.5892 106.2241 111.7065 109.4377 108.7009 110.6321 109.7232 106.4849 111.1024 109.1538 109.9889 109.4285 110.3898 106.6666 111.6885 109.8242 108.7703 110.3679 109.5092 106.5323 110.44 110.1493 109.9617 110.1081 109.9397 106.1556 121.5394 120.1084 118.3099 120.921 121.264 117.8044 120.9687 119.6893 119.3418 119.9205 119.7859 120.291 120.1682 119.873 119.9586 129.0555 106.9774 123.8962 119.6978 120.0656 120.2355 110.7765 109.4581 107.6349 111.4618 108.3432 109.0673 103.5794 107.7899 109.1417 112.602 112.7167 110.6194 111.3779 112.2033 110.5139 107.4386 107.5432 107.5525 110.876 111.8252 112.0005 107.1672 106.98 107.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 18 18 15 15 15 45 45 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 12 12 4 4 11 11 10 10 15 15 10 10 13 13 10 10 32 32 11 11 33 33 12 12 34 34 19 19 19 20 20 20 36 36 36 18 18 18 20 20 20 36 36 36 18 18 18 19 19 19 36 36 36 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 15 15 18 18 18 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 6 10 3 11 17 37 38 2 11 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 13 15 13 15 14 32 14 32 16 33 16 33 2 3 2 3 16 34 16 34 14 35 14 35 13 35 13 35 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 64.7169 -174.6235 -57.5615 7.8663 -175.1455 -178.4245 62.0547 -58.1348 -4.3096 179.1612 63.0473 -59.0613 -175.622 -52.1363 -174.2449 69.1944 -176.2255 61.6658 -54.8949 -66.6455 170.4895 54.568 50.917 -71.948 172.1305 176.3409 53.4758 -62.4457 -25.6285 156.7744 -145.7793 36.6235 88.1911 -89.4061 55.7349 -65.0274 178.2665 177.7154 56.9532 -59.753 -65.7582 173.4795 56.7734 -53.2235 -176.0117 67.7575 68.9585 -53.8297 -170.0605 -173.842 63.3697 -52.8611 -58.4735 63.3673 -179.9786 62.1267 -176.0325 -59.3785 179.227 -58.9321 57.7219 57.1267 -64.7384 178.6448 179.6043 57.7392 -58.8775 -63.4235 174.7114 58.0947 -178.9689 -0.1843 -1.3299 177.4547 178.9205 -0.8958 1.2466 -178.5697 0.5525 179.9628 -178.273 1.1374 85.9325 -96.8849 -95.2463 81.9363 -0.3857 179.7874 179.4313 -0.3957 0.3389 179.9587 -179.0684 0.5514 -0.4228 179.958 179.404 -0.2152 77.1701 -166.6611 -40.6586 -159.5266 -43.3577 82.6447 -41.1112 75.0576 -158.9399 -173.9904 65.5204 -54.5131 63.8698 -56.6194 -176.6529 -56.1405 -176.6296 63.3369 -179.5402 60.92 -60.1209 -56.643 -176.1827 62.7763 62.9392 -56.6005 -177.6415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13143 LenP2D= 41565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.89D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00302 0.00359 0.00394 0.00457 0.00495 0.00544 0.00648 0.00931 0.01381 0.01577 0.01828 0.01855 0.02013 0.02081 0.02101 0.02124 0.02126 0.02131 0.02195 0.02417 0.03077 0.03366 0.03612 0.03701 0.03938 0.04171 0.04571 0.04766 0.04798 0.04877 0.04937 0.05092 0.05300 0.05417 0.05466 0.05517 0.05585 0.05594 0.05645 0.05770 0.06059 0.06353 0.07932 0.07987 0.08075 0.08082 0.08116 0.08282 0.08493 0.09046 0.09456 0.11089 0.11995 0.12099 0.13535 0.14359 0.15045 0.15507 0.15923 0.15956 0.15993 0.15998 0.16001 0.16005 0.16019 0.16027 0.16050 0.16108 0.16422 0.16683 0.17638 0.18751 0.20719 0.21827 0.21998 0.22517 0.24254 0.24577 0.25132 0.25605 0.26795 0.27155 0.27879 0.28345 0.28660 0.28702 0.29151 0.29277 0.29476 0.29569 0.30948 0.31429 0.32429 0.32617 0.32669 0.32970 0.33035 0.33077 0.33096 0.33139 0.33176 0.33211 0.33226 0.33534 0.33566 0.33821 0.33991 0.34094 0.34161 0.34219 0.34251 0.34762 0.34766 0.34898 0.34971 0.36767 0.38284 0.40783 0.41670 0.43917 0.44289 0.45342 0.45608 0.45830 0.46014 0.50376 0.72613 0.95085 RFO step: Lambda=-5.88161866D-08. 1 2 3 0.00140609 0.00000195 0.00000000 0.00000056 0.00000004 0.00000004 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 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 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 2.78040 1.88671 2.72963 2.80298 2.44974 1.95872 2.95499 2.94192 2.93174 2.92126 2.09499 2.09375 2.91914 2.08977 2.08919 2.92265 2.09227 2.09331 2.92401 2.09300 2.08924 2.09958 2.09245 2.70291 2.68974 2.69216 2.83257 2.66031 2.06974 2.65633 2.06783 2.66909 2.07061 2.06950 2.90570 2.91959 2.92459 2.09652 2.09696 2.09743 2.08824 2.09256 2.08529 2.08710 2.09027 2.09203 1.87738 2.04920 2.03828 1.90441 1.80549 1.96869 1.93221 1.92298 1.92727 1.95203 1.89598 1.90547 1.93438 1.91147 1.86211 1.95261 1.91379 1.88133 1.90873 1.93130 1.87430 1.94327 1.90395 1.91088 1.90026 1.92992 1.87406 1.94240 1.90939 1.89752 1.92708 1.90919 1.87685 1.93230 1.90893 1.92172 1.91079 1.92416 1.86466 2.19987 2.03805 2.04430 2.09008 2.21387 1.97846 2.14191 2.07649 2.06469 2.12504 2.05337 2.10477 2.08756 2.09234 2.10315 2.20438 1.94192 2.12864 2.07533 2.09836 2.10947 1.94333 1.90595 1.87665 1.94775 1.89544 1.89266 1.88138 1.90946 1.89928 1.93804 1.92950 1.90562 1.93127 1.93188 1.93850 1.88158 1.89244 1.88638 1.92532 1.95229 1.93759 1.88193 1.87727 1.88683 1.06973 3.12715 -1.07349 -0.06111 2.94406 -3.04945 1.12443 -0.95630 -0.04812 -3.03977 1.04292 -1.09769 -3.12202 -0.93298 -3.07359 1.18526 -3.06992 1.07265 -0.95168 -1.10113 3.06119 1.02599 0.93679 -1.18407 3.06391 3.07123 0.95037 -1.08483 0.13360 -2.95935 -1.99922 1.19101 2.14411 -0.94884 0.96513 -1.13246 3.10457 3.08371 0.98611 -1.06004 -1.14964 3.03595 0.98980 -0.97322 -3.10748 1.13073 1.15055 -0.98371 -3.02868 -3.07139 1.07754 -0.96744 -0.98521 1.12180 -3.11744 1.11456 -3.06161 -1.01767 -3.11366 -1.00665 1.03730 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0.00005 0.00002 -0.00002 0.00006 0.00002 -0.00001 -0.00009 -0.00010 0.00001 -0.00007 -0.00008 0.00004 -0.00004 -0.00005 -0.00009 0.00016 -0.00012 0.00013 -0.00018 0.00007 -0.00005 -0.00007 -0.00009 -0.00011 -0.00012 -0.00014 -0.00014 -0.00015 -0.00017 0.00011 0.00019 0.00018 0.00022 0.00030 0.00029 0.00027 0.00036 0.00034 0.00008 0.00014 0.00009 0.00010 0.00016 0.00010 0.00006 0.00012 0.00006 -0.00010 -0.00012 -0.00008 -0.00013 -0.00016 -0.00012 -0.00020 -0.00022 -0.00018 0.00021 0.00025 -0.00005 -0.00001 -0.00020 -0.00025 0.00004 -0.00001 0.00004 0.00007 0.00000 0.00003 -0.00008 -0.00032 -0.00005 -0.00029 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00006 -0.00005 -0.00009 0.00001 0.00004 0.00000 0.00004 0.00084 0.00072 0.00070 0.00093 0.00081 0.00080 0.00095 0.00083 0.00081 0.00010 0.00008 0.00006 -0.00007 -0.00009 -0.00012 -0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00009 0.00011 0.00011 0.00001 0.00003 0.00003 -0.00013 0.00004 0.00010 -0.00007 -0.00003 -0.00002 -0.00009 0.00002 0.00015 0.00003 0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00012 0.00002 -0.00009 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 0.00015 0.00007 0.00001 -0.00010 0.00010 0.00007 -0.00011 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00005 0.00001 -0.00003 0.00012 -0.00016 0.00004 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00004 -0.00007 0.00001 -0.00001 0.00009 -0.00004 -0.00001 0.00003 -0.00004 -0.00003 -0.00006 0.00006 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00005 -0.00010 0.00010 0.00002 -0.00004 0.00002 -0.00002 0.00016 -0.00009 0.00003 -0.00009 0.00000 -0.00008 0.00001 0.00005 -0.00003 0.00009 -0.00004 0.00004 0.00005 -0.00006 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00036 -0.00033 -0.00030 -0.00175 -0.00211 0.00072 0.00080 0.00081 -0.00029 0.00012 -0.00013 -0.00004 -0.00007 -0.00006 0.00003 0.00000 -0.00006 0.00003 -0.00001 0.00005 -0.00006 -0.00007 0.00004 -0.00006 -0.00008 -0.00003 -0.00014 -0.00015 0.00042 0.00040 0.00041 0.00039 0.00038 0.00036 -0.00004 -0.00006 -0.00007 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00012 0.00010 0.00017 0.00015 0.00026 0.00032 0.00031 0.00032 0.00039 0.00037 0.00008 0.00015 0.00008 0.00010 0.00016 0.00009 0.00006 0.00013 0.00006 -0.00010 -0.00012 -0.00007 -0.00012 -0.00013 -0.00009 -0.00016 -0.00018 -0.00014 0.00016 0.00048 0.00019 0.00051 -0.00015 -0.00023 -0.00017 -0.00025 -0.00006 0.00003 -0.00034 -0.00025 -0.00093 -0.00128 -0.00063 -0.00098 0.00001 -0.00001 0.00009 0.00006 -0.00010 -0.00004 -0.00019 -0.00013 0.00012 0.00006 0.00015 0.00009 0.00061 0.00056 0.00055 0.00075 0.00070 0.00069 0.00079 0.00073 0.00072 0.00014 0.00011 0.00008 -0.00007 -0.00011 -0.00014 -0.00004 -0.00007 -0.00011 -0.00014 -0.00012 -0.00010 -0.00003 -0.00001 0.00001 -0.00011 -0.00009 -0.00008 2.78027 1.88675 2.72973 2.80291 2.44971 1.95870 2.95490 2.94194 2.93189 2.92129 2.09501 2.09375 2.91909 2.08975 2.08918 2.92261 2.09228 2.09332 2.92402 2.09300 2.08925 2.09959 2.09246 2.70290 2.68974 2.69218 2.83251 2.66032 2.06975 2.65631 2.06784 2.66910 2.07060 2.06950 2.90581 2.91962 2.92450 2.09653 2.09695 2.09743 2.08826 2.09255 2.08529 2.08710 2.09027 2.09202 1.87751 2.04935 2.03834 1.90442 1.80539 1.96879 1.93228 1.92287 1.92729 1.95199 1.89599 1.90551 1.93433 1.91151 1.86212 1.95257 1.91391 1.88117 1.90876 1.93131 1.87433 1.94327 1.90396 1.91091 1.90027 1.92988 1.87404 1.94241 1.90940 1.89756 1.92702 1.90920 1.87684 1.93239 1.90888 1.92171 1.91082 1.92413 1.86463 2.19981 2.03811 2.04430 2.09008 2.21382 1.97850 2.14190 2.07647 2.06471 2.12502 2.05335 2.10481 2.08755 2.09233 2.10317 2.20433 1.94182 2.12874 2.07534 2.09832 2.10949 1.94331 1.90611 1.87656 1.94778 1.89535 1.89266 1.88130 1.90947 1.89933 1.93801 1.92959 1.90557 1.93131 1.93193 1.93845 1.88157 1.89240 1.88641 1.92532 1.95226 1.93763 1.88193 1.87727 1.88681 1.06937 3.12682 -1.07379 -0.06287 2.94195 -3.04873 1.12523 -0.95549 -0.04841 -3.03965 1.04279 -1.09773 -3.12210 -0.93304 -3.07355 1.18526 -3.06998 1.07268 -0.95169 -1.10108 3.06114 1.02592 0.93684 -1.18413 3.06383 3.07120 0.95023 -1.08498 0.13402 -2.95895 -1.99881 1.19140 2.14449 -0.94848 0.96509 -1.13253 3.10450 3.08360 0.98599 -1.06016 -1.14974 3.03583 0.98968 -0.97312 -3.10731 1.13088 1.15081 -0.98338 -3.02838 -3.07107 1.07792 -0.96707 -0.98513 1.12195 -3.11737 1.11466 -3.06145 -1.01758 -3.11359 -1.00652 1.03735 0.98818 -1.11775 3.11900 3.11216 1.00624 -1.04020 -1.10895 3.06831 1.02187 -3.02398 0.16305 0.06883 -3.02731 3.06046 -0.06517 -0.03695 3.12059 -0.04998 3.09256 3.05200 -0.08865 0.85941 -2.41208 -2.23921 0.77249 -0.01666 -3.14107 3.10908 -0.01533 -0.00481 -3.13744 3.13581 0.00319 0.03778 -3.11284 -3.12110 0.01146 1.08332 -3.10861 -0.99069 -3.04107 -0.94981 1.16811 -0.99084 1.10042 -3.06484 -3.08203 1.11629 -0.97930 1.06623 -1.01864 -3.11423 -1.01915 -3.10402 1.08357 3.12635 1.03173 -1.07755 -1.00068 -3.09530 1.07861 1.08629 -1.00832 -3.11760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.006047 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.299116e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 17 18 18 19 19 19 20 20 20 4 31 15 18 15 45 5 6 10 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 12 13 15 14 32 16 33 16 34 35 18 19 20 36 37 38 39 40 41 42 43 44 1.4713 0.9984 1.4445 1.4833 1.2963 1.0365 1.5637 1.5568 1.5514 1.5459 1.1086 1.108 1.5447 1.1059 1.1056 1.5466 1.1072 1.1077 1.5473 1.1076 1.1056 1.1111 1.1073 1.4303 1.4233 1.4246 1.4989 1.4078 1.0953 1.4057 1.0942 1.4124 1.0957 1.0951 1.5376 1.545 1.5476 1.1094 1.1097 1.1099 1.105 1.1073 1.1035 1.1044 1.1061 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 15 15 1 1 1 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 11 10 10 13 10 10 14 11 11 16 12 12 16 2 2 3 13 13 14 18 18 18 19 19 20 2 2 2 17 17 37 17 17 17 39 39 40 17 17 17 42 42 43 1 2 3 4 4 4 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 11 11 11 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 20 20 20 31 18 45 5 6 10 6 10 10 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 12 12 13 15 15 14 32 32 16 33 33 16 34 34 3 11 11 14 35 35 19 20 36 20 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.5659 117.4105 116.7847 109.1147 103.4467 112.7976 110.7073 110.1784 110.4242 111.8433 108.6316 109.1756 110.832 109.519 106.6913 111.8761 109.652 107.7923 109.3621 110.6556 107.3894 111.3412 109.0883 109.4851 108.8766 110.576 107.3759 111.2913 109.3998 108.7198 110.4138 109.3885 107.5357 110.7128 109.3734 110.1062 109.4803 110.2464 106.8372 126.0432 116.7718 117.13 119.7526 126.8456 113.3576 122.7221 118.9739 118.2978 121.7558 117.6495 120.5946 119.6085 119.8825 120.5017 126.3017 111.2637 121.9622 118.9074 120.2272 120.8635 111.3446 109.2027 107.5243 111.5976 108.6007 108.4413 107.795 109.4042 108.8206 111.0418 110.5521 109.1838 110.6538 110.6885 111.0681 107.8069 108.429 108.0817 110.3127 111.8579 111.0156 107.8264 107.5594 108.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 18 18 15 15 15 45 45 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 12 12 4 4 11 11 10 10 15 15 10 10 13 13 10 10 32 32 11 11 33 33 12 12 34 34 19 19 19 20 20 20 36 36 36 18 18 18 20 20 20 36 36 36 18 18 18 19 19 19 36 36 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 15 15 18 18 18 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 6 10 3 11 17 37 38 2 11 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 13 15 13 15 14 32 14 32 16 33 16 33 2 3 2 3 16 34 16 34 14 35 14 35 13 35 13 35 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 61.2912 179.1723 -61.5065 -3.5015 168.6823 -174.7205 64.4252 -54.7919 -2.7571 -174.1658 59.755 -62.8928 -178.8788 -53.4558 -176.1036 67.9104 -175.8936 61.4586 -54.5274 -63.0902 175.3933 58.7848 53.6742 -67.8422 175.5492 175.9686 54.4521 -62.1564 7.6546 -169.5582 -114.547 68.2401 122.8486 -54.3643 55.2979 -64.8853 177.8788 176.6833 56.5002 -60.7358 -65.8698 173.9471 56.7111 -55.7615 -178.0456 64.7858 65.9219 -56.3622 -173.5308 -175.9776 61.7383 -55.4303 -56.4485 64.2744 -178.6164 63.8595 -175.4175 -58.3083 -178.3994 -57.6765 59.4327 56.6239 -64.0354 178.7097 178.3202 57.6608 -59.594 -63.5289 175.8117 58.5569 -173.271 9.3147 3.933 -173.4813 175.3603 -3.7211 -2.1077 178.811 -2.8603 177.1889 174.8859 -5.0649 49.2938 -138.1287 -128.261 44.3165 -0.9552 -179.9695 178.1321 -0.8822 -0.2698 -179.7593 179.6795 0.19 2.1576 -178.3563 -178.8343 0.6518 62.0344 -178.1421 -56.7938 -174.2837 -54.4602 66.8881 -56.8159 63.0076 -175.6441 -176.5955 63.9526 -56.1143 61.0945 -58.3574 -178.4243 -58.391 -177.8429 62.0902 179.1345 59.1207 -61.7329 -57.3333 -177.3471 61.7992 62.2465 -57.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.525865 0.000000 3.179539 2.417700 0.000000 1.441918 3.404502 3.653759 0.000000 2.422872 4.482190 5.161979 1.544427 0.000000 2.357683 4.348920 3.710463 1.541042 2.572445 0.000000 2.938971 5.345940 5.909237 2.535722 1.533500 2.970977 0.000000 2.912701 5.262580 4.744303 2.543676 2.973753 1.532500 2.521156 0.000000 3.515164 6.022786 5.976764 2.960610 2.530371 2.538028 1.534984 1.534549 0.000000 2.428490 3.149442 3.388032 1.533152 2.550120 2.509900 3.903896 3.883578 4.359082 0.000000 2.809360 2.324026 2.446151 2.564983 3.796966 3.342614 5.047965 4.734531 5.480194 1.405232 0.000000 3.705714 4.386138 4.621242 2.545050 2.941020 3.333534 4.410554 4.671685 4.859306 1.403059 2.411079 0.000000 4.194399 3.187417 3.235308 3.856722 4.932368 4.565846 6.299329 6.030952 6.743291 2.443126 1.402907 2.791835 0.000000 4.836649 4.898940 5.083157 3.837264 4.300736 4.552701 5.793729 5.975018 6.241418 2.436189 2.788455 1.396444 2.416275 0.000000 2.510131 1.399335 1.278063 2.981373 4.369270 3.556548 5.306099 4.695022 5.672433 2.524714 1.491379 3.793300 2.478760 4.278748 0.000000 5.035393 4.412464 4.519270 4.354137 5.135172 5.064215 6.612705 6.560369 7.067360 2.821249 2.422794 2.422563 1.395814 1.398524 3.768968 0.000000 3.963133 2.356536 4.389338 5.188063 5.873093 6.208789 6.391977 6.726660 7.294124 5.271536 4.636423 6.441576 5.357183 6.979109 3.690524 6.504469 0.000000 3.176340 1.457806 2.917165 4.396008 5.418127 5.153418 5.969014 5.766006 6.597849 4.472491 3.703679 5.775860 4.546878 6.350077 2.454727 5.830172 1.540594 0.000000 5.137554 3.006547 5.001536 6.182151 6.894926 7.271142 7.622723 7.986713 8.569787 5.917966 5.060546 6.935586 5.397107 7.187314 4.272205 6.492495 1.530435 2.527524 0.000000 4.812508 3.694751 5.380999 6.179357 6.768970 7.057718 6.982217 7.290989 7.834145 6.529482 5.993753 7.757793 6.815129 8.408960 4.909350 7.990147 1.531094 2.507827 2.530054 0.000000 2.671579 4.291987 5.470600 2.184126 1.104946 3.519740 2.177323 3.966152 3.490161 2.813750 3.897549 3.146764 4.925618 4.349367 4.484585 5.110707 5.415726 5.235345 6.342655 6.351308 0.000000 3.382943 5.275549 5.762562 2.185072 1.107576 2.899903 2.171923 3.418559 2.819887 2.760244 4.147840 2.613601 5.089753 3.932148 4.996902 5.003536 6.833502 6.344282 7.747196 7.811671 1.769600 0.000000 3.324021 5.124770 4.346468 2.174887 2.915057 1.105292 3.458632 2.182646 2.870463 2.690203 3.659834 3.058123 4.660627 4.197100 4.203638 4.884194 7.129007 6.076209 8.086681 8.070341 3.914022 2.810677 0.000000 2.538369 4.024783 2.841108 2.170044 3.513936 1.111645 3.946487 2.175812 3.495670 2.754949 3.112873 3.765201 4.291485 4.780877 3.018143 5.002893 5.977490 4.725776 6.983476 6.819794 4.330666 3.912341 1.776159 0.000000 2.630107 4.967886 5.723315 2.811156 2.167686 3.349584 1.109425 2.776470 2.172535 4.240398 5.163692 5.001949 6.486275 6.351986 5.135860 6.994093 5.676586 5.351295 7.007951 6.092003 2.485905 3.083474 4.097597 4.122336 0.000000 3.940877 6.235094 6.968591 3.495514 2.174868 3.988055 1.104663 3.485412 2.181283 4.715399 5.927814 4.994715 7.102089 6.336447 6.291955 7.276154 7.117565 6.864243 8.315760 7.661452 2.514367 2.487769 4.315199 5.009211 1.775974 0.000000 3.906990 6.110395 5.213912 3.498061 3.980130 2.172121 3.485644 1.104979 2.180859 4.675333 5.455688 5.372979 6.678232 6.604116 5.388072 7.180168 7.633162 6.561937 8.885308 8.148390 5.016871 4.252314 2.481167 2.531747 3.785812 4.334679 0.000000 2.623619 4.897791 4.499543 2.839903 3.382361 2.162253 2.788702 1.109986 2.173612 4.242141 4.872499 5.256999 6.241080 6.539934 4.508509 6.963459 6.077413 5.138050 7.429949 6.466280 4.189216 4.091336 3.083912 2.449689 2.582769 3.789772 1.775125 0.000000 4.249779 6.669026 6.501021 3.358875 2.807901 2.828424 2.179158 2.178249 1.105913 4.522859 5.763088 4.718849 6.901587 6.048361 6.188790 7.023590 8.128089 7.401902 9.319781 8.782170 3.820631 2.645473 2.718292 3.855037 3.092073 2.516791 2.508001 3.091962 0.000000 4.293332 6.814982 6.770558 3.973860 3.489121 3.493891 2.176514 2.175849 1.105584 5.423521 6.490239 5.959980 7.788352 7.344708 6.543771 8.159927 7.858652 7.217195 9.219603 8.211602 4.329991 3.816213 3.865004 4.328837 2.504382 2.506059 2.512508 2.496837 1.767986 0.000000 0.985869 2.092849 3.514833 2.019360 2.658072 3.250013 3.327210 3.832209 4.218958 2.613885 2.835888 3.814499 4.100311 4.825972 2.574181 4.943878 3.266180 2.798919 4.387648 4.233690 2.482323 3.642871 4.120909 3.442564 2.920483 4.173601 4.861471 3.518152 4.935610 4.972788 0.000000 4.071100 5.209415 5.468374 2.739038 2.616680 3.404183 3.988011 4.522333 4.404306 2.162630 3.404069 1.091496 3.883215 2.152953 4.681543 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0.51509 0.26300 0.51439 0.27342 0.50845 0.23892 -1.4464 0.8273 -1.8811 2.5130 -107.6721 -117.5538 -125.1909 -3.8949 -5.2356 2.6818 9.1335 -0.7482 -8.3853 -3.8949 -5.2356 2.6818 1.9436 -64.9544 -8.1200 7.2401 -5.1002 4.9150 -4.1828 9.4727 -4.4602 7.8626 -4642.9263 -2693.1590 -933.9794 -51.8077 -78.6865 -21.7319 52.4434 -41.9041 57.4336 -1265.9366 -891.9762 -654.9419 26.0935 -39.1994 -15.4380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661241 0.000000 3.753050 2.446256 0.000000 1.471326 3.234672 4.341555 0.000000 2.473215 3.716129 5.445432 1.563713 0.000000 2.377755 4.660392 5.317003 1.556798 2.567175 0.000000 2.974892 4.695849 6.495725 2.575595 1.545863 2.987263 0.000000 2.892938 5.464207 6.385702 2.569427 2.986810 1.544743 2.545381 0.000000 3.522813 5.768135 7.178364 3.006663 2.553784 2.552695 1.546601 1.547320 0.000000 2.518057 3.067515 3.695085 1.551411 2.554549 2.552681 3.936749 3.933920 4.412566 0.000000 2.974546 2.429748 2.446332 2.657821 3.674391 3.730707 5.032797 5.071280 5.658478 1.430321 0.000000 3.804878 4.365897 4.844035 2.534188 3.138422 3.011258 4.529111 4.442423 4.788888 1.423347 2.434844 0.000000 4.385531 3.521179 2.902447 3.935529 4.862965 4.824862 6.307714 6.276594 6.877659 2.469374 1.424630 2.787847 0.000000 4.989842 5.048046 5.099831 3.860579 4.465300 4.311494 5.905637 5.790919 6.182719 2.484769 2.838326 1.407778 2.426995 0.000000 2.844738 1.444457 1.296346 3.248593 4.212576 4.435175 5.345480 5.517791 6.132034 2.619905 1.498931 3.864285 2.443281 4.324717 0.000000 5.228476 4.712829 4.289979 4.419241 5.198455 5.075612 6.688617 6.593260 7.113976 2.875259 2.472523 2.437534 1.405669 1.412422 3.769501 0.000000 4.275605 2.440991 4.409813 5.065680 4.961347 6.487515 5.455982 6.859139 6.801365 5.291904 4.839494 6.517979 5.822210 7.258821 3.792270 6.966601 0.000000 3.676522 1.483274 2.908420 4.556300 4.920078 5.918565 5.643830 6.521927 6.793093 4.540739 3.798159 5.847732 4.722454 6.475230 2.501847 6.002747 1.537628 0.000000 5.018851 2.945927 5.028658 5.415555 5.035743 6.944008 5.733834 7.450144 7.192480 5.397374 4.981304 6.394901 5.752257 6.988439 4.250819 6.717496 1.544983 2.545703 0.000000 5.526787 3.806334 5.338975 6.486458 6.409123 7.832053 6.720471 8.074687 8.035464 6.768285 6.222075 8.031547 7.142292 8.744198 5.009651 8.357271 1.547627 2.514925 2.557801 0.000000 2.732013 3.108553 5.166635 2.186761 1.108620 3.517040 2.199470 3.984319 3.520488 2.789214 3.565382 3.515428 4.723387 4.671829 3.890551 5.196489 4.079477 4.211789 3.981423 5.557669 0.000000 3.426710 4.499244 6.092245 2.193387 1.107967 2.865420 2.182159 3.419208 2.842650 2.740859 4.007775 2.781259 4.969515 4.040587 4.846531 5.001637 5.833802 5.790088 5.683185 7.321185 1.778261 0.000000 3.355603 5.354682 5.974782 2.191920 2.869405 1.105858 3.418693 2.177582 2.838403 2.745757 4.068600 2.636332 4.936728 3.867391 5.057254 4.873514 7.252689 6.711429 7.523117 8.667522 3.873451 2.725494 0.000000 2.568581 4.784948 4.923755 2.167418 3.508309 1.105551 3.976694 2.193927 3.515261 2.779643 3.654455 3.322362 4.651981 4.422797 4.276025 4.986349 6.779780 5.987316 7.367853 8.054846 4.329005 3.864162 1.782116 0.000000 2.661285 4.368113 6.210216 2.848012 2.176002 3.382766 1.107182 2.805148 2.173899 4.281627 5.152502 5.146227 6.521904 6.507813 5.151693 7.112105 4.838022 5.085734 5.362643 5.964285 2.504343 3.090033 4.080844 4.184902 0.000000 3.987601 5.350500 7.347932 3.530225 2.181548 3.994806 1.107734 3.512424 2.196195 4.729799 5.818622 5.171094 7.028140 6.488760 6.146963 7.329466 5.782127 6.215650 5.860397 7.001055 2.537833 2.491531 4.252259 5.029415 1.784788 0.000000 3.883986 6.482705 7.182447 3.522611 3.993677 2.179340 3.510809 1.107568 2.194634 4.725956 5.876424 5.040015 6.980922 6.308642 6.404009 7.180026 7.941901 7.547816 8.552575 9.131648 5.035605 4.251350 2.483424 2.537738 3.817232 4.362632 0.000000 2.560890 5.199188 6.083495 2.836064 3.380072 2.169044 2.809558 1.105576 2.179975 4.271158 5.182540 5.060717 6.481970 6.393095 5.326935 7.011242 6.411588 6.063889 7.207076 7.490585 4.193046 4.079553 3.080834 2.485831 2.615409 3.823744 1.785186 0.000000 4.268747 6.363640 7.731877 3.405073 2.828571 2.827163 2.183218 2.185235 1.111051 4.570239 5.936092 4.607891 7.013721 5.934365 6.639614 7.029803 7.527773 7.509646 7.739035 8.842912 3.848428 2.666629 2.662473 3.846840 3.090868 2.514415 2.514065 3.095837 0.000000 4.285946 6.562687 8.023769 4.016510 3.513827 3.513930 2.189845 2.192275 1.107275 5.476826 6.671853 5.895653 7.931136 7.288998 7.020008 8.211375 7.330085 7.444212 7.806030 8.436476 4.363431 3.846216 3.842040 4.359695 2.501485 2.535018 2.536295 2.512989 1.781342 0.000000 0.998402 1.777853 3.363166 2.012036 2.637756 3.261518 3.278596 3.790891 4.170585 2.699534 2.826452 4.068946 4.232659 5.143246 2.365641 5.216144 3.296654 2.739420 4.047993 4.597098 2.468089 3.635323 4.139532 3.492939 2.857004 4.132639 4.826797 3.441674 4.903663 4.905482 0.000000 4.125798 5.109966 5.807422 2.687896 2.972467 2.795081 4.171232 4.048660 4.216678 2.176198 3.430653 1.095258 3.882881 2.154831 4.777030 3.419780 7.100200 6.584915 6.964359 8.627118 3.589344 2.332841 2.095865 3.342912 4.967521 4.725042 4.537365 4.856340 3.825112 5.306650 4.523467 0.000000 5.011441 3.723948 2.570387 4.810390 5.759980 5.738060 7.168777 7.148888 7.802786 3.444894 2.161899 3.881761 1.094249 3.426822 2.561282 2.176926 5.877886 4.654569 5.842361 7.048113 5.508411 5.960325 5.944183 5.463707 7.267538 7.895778 7.865813 7.238167 8.014887 8.826773 4.740818 4.976849 0.000000 5.942359 6.105961 6.173398 4.704954 5.152733 4.960978 6.529455 6.380902 6.686402 3.468007 3.933807 2.172438 3.426470 1.095720 5.419222 2.183247 8.255267 7.535513 7.889663 9.756296 5.427929 4.532857 4.307778 5.121662 7.247637 7.021688 6.782764 7.102961 6.267828 7.778304 6.147301 2.472987 4.344045 0.000000 6.295838 5.605162 4.945002 5.513261 6.264355 6.116209 7.764400 7.645339 8.176306 3.970215 3.461476 3.436508 2.173746 2.186603 4.614943 1.095131 7.792335 6.798483 7.459588 9.129492 6.225267 6.010438 5.853816 5.971508 8.200587 8.373836 8.184087 8.075871 8.043494 9.277221 6.254233 4.329481 2.513926 2.530391 0.000000 3.719947 2.623714 4.794721 4.549937 4.302596 5.887627 4.553812 6.059224 5.900590 5.084676 4.918619 6.319258 6.080863 7.242343 4.022735 7.150951 1.109429 2.149989 2.170546 2.170773 3.506124 5.252030 6.688601 6.276696 3.846755 4.860878 7.143618 5.584056 6.682505 6.342841 2.824676 6.757259 6.309402 8.215007 8.070861 0.000000 3.603687 2.127233 2.919504 4.756426 5.308342 5.934120 5.844411 6.409413 6.844206 4.927563 4.220785 6.314831 5.221355 7.015961 2.813508 6.552036 2.195657 1.109665 3.516309 2.725325 4.769210 6.270990 6.842187 5.869373 5.148371 6.521074 7.376969 5.792928 7.665574 7.408839 2.812876 7.024014 5.126432 8.099736 7.369048 2.520051 0.000000 4.586719 2.119959 2.822870 5.343476 5.763284 6.718115 6.628528 7.463240 7.777025 5.043439 4.049890 6.257354 4.667568 6.663072 2.734263 5.977976 2.189626 1.109913 2.776857 2.821216 5.011482 6.534244 7.442465 6.713015 6.141749 7.178689 8.468972 7.050877 8.432865 8.480637 3.685381 7.103150 4.362911 7.712183 6.630944 3.083109 1.809057 0.000000 5.681424 3.919267 6.101886 6.035878 5.404468 7.530002 5.901511 7.877255 7.422335 6.173951 5.926168 7.102374 6.732786 7.761007 5.279075 7.611022 2.193740 3.506987 1.105049 2.823741 4.329544 6.013213 8.084992 8.061650 5.523538 5.834147 8.984118 7.643859 7.955679 7.932691 4.751980 7.552352 6.886513 8.602594 8.363016 2.504586 4.363466 3.809233 0.000000 5.796272 3.407838 5.084681 6.182255 5.935101 7.725462 6.755416 8.357035 8.185867 5.937074 5.296052 6.885476 5.836134 7.285631 4.502360 6.824359 2.195899 2.837348 1.107333 2.803390 4.887994 6.518211 8.276054 8.062909 6.411596 6.910731 9.448115 8.117374 8.701709 8.845442 4.813914 7.562158 5.741067 8.179796 7.437117 3.098405 3.839900 2.615300 1.787661 0.000000 4.533859 2.582399 4.770332 4.664388 4.223746 6.214153 5.116574 6.837268 6.553594 4.528543 4.233085 5.410146 4.983986 5.992696 3.798337 5.821515 2.197815 2.779136 1.103490 3.521375 3.149092 4.751879 6.683547 6.697838 4.934935 5.251325 7.927431 6.739419 6.987853 7.267275 3.630813 5.958492 5.220568 6.855596 6.590018 2.534132 3.814614 3.078626 1.791593 1.789521 0.000000 6.172686 4.620284 6.366656 7.057144 6.753346 8.403175 6.918156 8.520565 8.296921 7.441261 7.029466 8.647863 7.976733 9.410927 5.924754 9.120124 2.191271 3.482361 2.789044 1.104445 5.859851 7.632734 9.209278 8.736434 6.160065 7.035356 9.587931 7.957876 9.090449 8.609272 5.261583 9.156176 7.949813 10.381525 9.907226 2.524408 3.749271 3.825454 2.602716 3.118643 3.813523 0.000000 5.461491 4.108123 5.373223 6.608764 6.682236 7.820840 6.849822 7.951908 8.038714 7.025223 6.493783 8.367321 7.493920 9.148746 5.187165 8.767360 2.212087 2.776585 3.529194 1.106122 5.964125 7.677865 8.745596 7.951140 5.976513 7.229233 8.958561 7.241511 8.936138 8.360447 4.627918 8.949146 7.390371 10.193156 9.573521 2.519315 2.522198 3.207387 3.828367 3.835936 4.382185 1.786416 0.000000 6.227998 4.169471 5.361607 7.140930 7.154908 8.528187 7.623764 8.911381 8.941278 7.212273 6.476803 8.441869 7.213783 9.000338 5.210938 8.455460 2.202177 2.785595 2.836421 1.107057 6.263955 8.011443 9.331277 8.681416 6.927439 7.924040 9.965859 8.354314 9.708891 9.409767 5.273564 9.134018 6.962622 10.013503 9.124469 3.101610 3.080054 2.637859 3.215048 2.630202 3.838898 1.784132 1.791719 0.000000 4.185601 2.629951 1.036510 5.009620 6.005707 6.031514 6.925301 6.943551 7.694419 4.557838 3.369328 5.781107 3.866778 6.089319 1.991456 5.268229 4.049447 2.516185 4.846466 4.717076 5.625988 6.755501 6.783301 5.659528 6.492246 7.744476 7.774369 6.504533 8.344983 8.456972 3.664798 6.713545 3.427430 7.168107 5.885469 4.550569 2.331970 2.294833 5.904289 4.824021 4.820689 5.794546 4.660169 4.650761 0.000000 0.3739601 0.2664706 0.1857932 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13116 LenP2D= 41385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.359325176212 -866.448957245618 -0.089632069406 -866.741459476649 -0.292502231031 -866.678774684408 0.062684792241 -866.820113104932 -0.141338420525 -866.824696733935 -0.004583629002 -866.824883810534 -0.000187076599 -866.824937825324 -0.000054014790 -866.824940451412 -0.000002626088 -866.825078184523 -0.000137733111 -866.825078500667 -0.000000316144 -866.825078486476 0.000000014190 -866.825078691586 -0.000000205110 -866.825078699631 -0.000000008045 -866.825078700314 -0.000000000683 -866.825078700349 -0.000000000035 -866.825078700390 -0.000000000041 -866.825078700 17 8.631664307002e+02 -5.317866885995e+03 1.938353848500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69044918e-01 3.25491278e-01 -7.40085035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 1 1 1 1 1 -0.008843385 0.023874467 0.004309970 -0.009742957 -0.009397246 -0.007831825 0.017852634 -0.013054366 0.013113137 0.005882191 -0.013111777 -0.002715909 0.006408142 -0.000579221 -0.001153122 0.001349939 -0.001606003 0.008741040 -0.000265082 0.004923870 -0.005091375 -0.001038110 0.005628777 0.005496253 0.001676212 0.006888136 0.000528003 0.006031712 0.007219178 -0.003281939 -0.004965996 0.000349289 0.011323703 0.006853833 0.000779559 -0.003757047 -0.003919363 -0.001212852 0.002727959 0.007411036 -0.006035179 -0.004060015 0.000504921 -0.001371063 -0.008118666 -0.002050524 -0.010975748 -0.000697152 0.000322444 0.005764104 0.003212947 0.002383596 0.001314532 -0.010438942 0.003581627 -0.006418804 -0.003593707 -0.001586027 0.003898373 -0.004462712 -0.002620466 -0.002092843 -0.000813491 0.000458345 0.003181251 0.000133071 0.001477602 -0.000449875 -0.001951881 0.000736535 -0.001243092 -0.004397710 0.001099288 -0.000569935 0.000971062 0.000973134 -0.000063500 -0.001901355 0.001073844 -0.000443686 0.001574069 0.001628972 -0.000830411 -0.001250694 0.001843427 -0.002640220 -0.000468652 0.000169344 0.001505053 -0.000041230 -0.001273415 -0.003745361 -0.002909535 0.001442192 -0.001057317 -0.000828447 -0.002469624 -0.000400128 0.001922085 0.003122837 -0.002851087 -0.001896276 -0.000690758 -0.004739648 -0.000239763 -0.003948106 0.000298321 0.006993805 -0.001227812 0.003555854 0.002045085 -0.005844932 0.001300893 0.003423158 -0.002806173 0.001407461 -0.006050998 -0.005169585 0.001377818 0.006341992 0.002275427 -0.003750485 -0.000366226 -0.003231736 0.000594423 -0.004954569 0.004460604 0.004965908 0.001316519 -0.004217562 -0.001304667 0.006076814 -0.015108224 0.011117249 0.003022565 0.023874467 0.005376695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.839508947593 -866.839602303576 -0.000093355983 -866.839597532771 0.000004770804 -866.839603467215 -0.000005934444 -866.839916711452 -0.000313244237 -866.839917269057 -0.000000557604 -866.839917001339 0.000000267717 -866.839917613569 -0.000000612230 -866.839917636479 -0.000000022909 -866.839917637049 -0.000000000571 -866.839917637203 -0.000000000153 -866.839917637203 0.000000000000 -866.839917637 12 8.623152252834e+02 -5.271886829465e+03 1.915702209721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808608 -18.733017 -13.988163 -10.004205 -9.966163 -9.953153 -9.922900 -9.922216 -9.918048 -9.907366 -9.904791 -9.904147 -9.903354 -9.898260 -9.888359 -9.886581 -9.880656 -9.880143 -9.879814 -9.874640 -0.979977 -0.909677 -0.827554 -0.778635 -0.743848 -0.735221 -0.693058 -0.688062 -0.660170 -0.646575 -0.635228 -0.624999 -0.576003 -0.554048 -0.540841 -0.527590 -0.522682 -0.508369 -0.486674 -0.482832 -0.460010 -0.445286 -0.423497 -0.421399 -0.415632 -0.405621 -0.395996 -0.391837 -0.385445 -0.378758 -0.376547 -0.357563 -0.349668 -0.344791 -0.342080 -0.337719 -0.332619 -0.323542 -0.321130 -0.319586 -0.310067 -0.306719 -0.302500 -0.299767 -0.296813 -0.291631 -0.274726 -0.261739 -0.255969 -0.251300 -0.239053 -0.229941 -0.217305 -0.214638 -0.203037 -0.059490 -0.037265 -0.010549 0.040510 0.060312 0.065708 0.085081 0.092385 0.094542 0.099271 0.104156 0.114130 0.119334 0.122848 0.126823 0.129774 0.133733 0.137104 0.139199 0.143203 0.147063 0.150392 0.153569 0.162332 0.164794 0.171717 0.181250 0.182495 0.185730 0.192380 0.195093 0.197707 0.203215 0.204467 0.206951 0.215107 0.218474 0.224395 0.225121 0.228990 0.232801 0.236369 0.242836 0.250647 0.261191 0.271800 0.273109 0.279061 0.284676 0.287463 0.291974 0.303839 0.306672 0.309891 0.318229 0.323845 0.331973 0.332499 0.336771 0.344975 0.351807 0.355198 0.357478 0.368485 0.372955 0.379965 0.383578 0.392509 0.395160 0.401893 0.407132 0.413612 0.415521 0.426961 0.434653 0.438799 0.444905 0.450666 0.465791 0.469450 0.479176 0.481933 0.486577 0.500363 0.504946 0.513716 0.521633 0.530933 0.551267 0.565413 0.572550 0.585828 0.591187 0.615303 0.624191 0.637579 0.644715 0.657645 0.693263 0.704879 0.720187 0.726096 0.737888 0.775025 0.829849 0.832455 0.858875 0.871594 0.889469 0.898185 0.905528 0.924829 0.932292 0.947098 0.948887 0.960026 0.977137 0.982853 0.992698 1.002442 1.013714 1.019990 1.031516 1.037955 1.044631 1.048236 1.059765 1.078119 1.112136 1.120593 1.125513 1.134399 1.145906 1.147898 1.162960 1.166265 1.183391 1.197614 1.216231 1.227497 1.232197 1.268073 1.277678 1.289506 1.312812 1.324520 1.354355 1.361215 1.389588 1.424918 1.451241 1.457210 1.500257 1.734209 1.843396 22.322900 22.470558 22.514618 22.545789 22.579728 22.584096 22.612488 22.619444 22.625454 22.653971 22.659129 22.682191 22.686379 22.699270 22.705224 22.736767 22.793570 31.518981 41.527365 41.616641 29.116283 29.116709 22.046501 15.956255 15.958760 15.960280 15.953550 15.959119 15.954025 15.955296 15.953907 15.955586 15.953903 15.957116 15.957073 15.956665 15.958165 15.956361 15.958574 15.958020 2.456269 2.466363 2.069966 1.548678 1.444381 1.427857 1.601073 1.553621 1.396752 1.588899 1.602513 1.343823 1.584059 1.510928 1.364575 1.400838 1.347427 1.608267 1.581718 1.358225 1.232555 1.099039 1.263656 1.334479 1.267702 1.219942 1.194353 1.136171 1.156303 1.120192 1.233114 1.191416 1.132288 1.062481 1.503459 1.291858 1.472340 1.307855 1.277359 1.433379 1.231320 1.322348 1.365307 1.391999 1.188572 1.303998 1.484801 1.384560 1.369800 1.592267 1.982973 1.594888 1.408438 1.644554 2.163467 1.686626 1.417348 1.890448 1.978940 1.312792 1.287423 1.501160 1.368008 1.203348 1.357245 1.114246 1.253485 1.271317 1.183950 1.122154 1.260535 1.249860 1.365170 1.088324 1.492365 0.986974 1.389727 1.136427 1.554669 1.352040 1.300322 1.358312 1.453728 1.483817 1.257250 1.369921 1.655204 1.351033 1.428725 1.477355 1.187770 1.391271 1.473072 1.245378 1.294638 1.421131 1.326441 1.191245 1.354269 1.506594 1.529807 1.448523 1.363885 1.383330 1.416237 1.734633 1.613241 1.355956 1.351457 1.420076 1.503522 1.433187 1.617340 1.555536 1.596342 1.636786 2.002789 1.499846 1.974492 1.661097 1.762639 1.915477 1.650611 1.669893 1.947566 1.855645 1.733439 1.729843 2.175358 2.215353 2.418613 2.204787 2.119607 2.030429 2.260817 2.192667 2.062752 2.274979 2.293532 2.338493 1.904150 2.054449 2.148058 2.282914 2.128077 2.141053 2.671880 2.035603 1.949119 3.241907 1.987143 2.077230 2.189855 2.124170 2.187367 2.299442 2.310907 1.833742 2.313036 2.500887 2.720738 2.541407 2.834323 2.814150 2.820436 2.793096 2.818071 2.993295 3.037571 2.857244 2.924209 3.027229 2.952918 2.935611 2.704146 2.984276 2.843688 2.917463 2.850459 2.859726 2.825846 2.878543 2.821019 2.714415 2.631224 2.622583 2.691018 2.727397 2.649612 2.735028 2.646616 2.815351 2.745117 2.845927 2.787003 2.666080 2.962250 2.993219 2.908341 2.900407 2.814694 3.084537 2.943754 3.020018 3.323515 3.449957 2.884121 2.994829 5.290132 5.309540 57.411388 57.408302 57.413649 57.415423 57.400070 57.402618 57.406397 57.409896 57.399386 57.389411 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41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|41 H 1S|2S|42 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0.51071 0.27312 0.50940 0.28353 0.50156 0.24672 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 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 H H H H H H -0.479966 -0.331150 -0.336308 0.160975 -0.510466 -0.475124 -0.381879 -0.400465 -0.388485 0.411987 0.140180 -0.379961 -0.359814 -0.271296 0.019438 -0.248977 -0.099328 -0.284816 -0.685722 -0.694128 0.220527 0.208661 0.194728 0.234049 0.208217 0.190614 0.190342 0.230747 0.182548 0.199753 0.363200 0.228013 0.264819 0.228038 0.232281 0.215851 0.225610 0.214566 0.215728 0.200298 0.244764 0.226996 0.216169 0.207071 0.251718 0.00000 -9.19357517e-01 2.21214259e-01 -9.83379805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3368 0.5623 -2.4995 3.4676 -102.8785 -118.2702 -130.1348 -6.9199 -4.2009 1.7252 14.2160 -1.1757 -13.0403 -6.9199 -4.2009 1.7252 -17.0489 -54.6840 -50.7208 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-0.000001350 -0.000007138 -0.000003525 250.18739999999985 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000293688 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21335.inp" -scrdir="/scratch/" chk=000293688-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 000293688 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000365 0.000076 0.089813 0.025841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.928318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.0294669335 250 580 250 75 75 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 45 45 45 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661241 0.000000 3.753051 2.446256 0.000000 1.471327 3.234672 4.341556 0.000000 2.473214 3.716129 5.445432 1.563712 0.000000 2.377755 4.660392 5.317004 1.556799 2.567175 0.000000 2.974892 4.695849 6.495725 2.575595 1.545863 2.987264 0.000000 2.892938 5.464206 6.385703 2.569427 2.986810 1.544743 2.545381 0.000000 3.522813 5.768135 7.178365 3.006663 2.553784 2.552695 1.546601 1.547320 0.000000 2.518057 3.067515 3.695085 1.551411 2.554548 2.552681 3.936749 3.933920 4.412566 0.000000 2.974546 2.429748 2.446332 2.657821 3.674390 3.730708 5.032797 5.071280 5.658478 1.430321 0.000000 3.804878 4.365897 4.844035 2.534188 3.138423 3.011258 4.529112 4.442423 4.788888 1.423347 2.434844 0.000000 4.385531 3.521179 2.902447 3.935529 4.862965 4.824862 6.307714 6.276594 6.877659 2.469374 1.424631 2.787847 0.000000 4.989842 5.048046 5.099831 3.860578 4.465300 4.311494 5.905637 5.790920 6.182719 2.484770 2.838327 1.407777 2.426995 0.000000 2.844738 1.444457 1.296347 3.248593 4.212576 4.435175 5.345479 5.517791 6.132034 2.619905 1.498931 3.864285 2.443281 4.324717 0.000000 5.228476 4.712829 4.289979 4.419240 5.198454 5.075612 6.688616 6.593260 7.113976 2.875259 2.472523 2.437533 1.405669 1.412422 3.769501 0.000000 4.275605 2.440991 4.409814 5.065680 4.961347 6.487516 5.455982 6.859139 6.801365 5.291904 4.839494 6.517978 5.822210 7.258821 3.792269 6.966600 0.000000 3.676522 1.483275 2.908421 4.556301 4.920078 5.918565 5.643830 6.521927 6.793093 4.540739 3.798158 5.847732 4.722454 6.475230 2.501846 6.002747 1.537628 0.000000 5.018851 2.945927 5.028658 5.415555 5.035743 6.944008 5.733834 7.450144 7.192480 5.397373 4.981304 6.394901 5.752257 6.988439 4.250819 6.717496 1.544983 2.545703 0.000000 5.526788 3.806335 5.338975 6.486459 6.409123 7.832053 6.720471 8.074687 8.035464 6.768285 6.222074 8.031547 7.142293 8.744198 5.009651 8.357271 1.547627 2.514925 2.557801 0.000000 2.732013 3.108552 5.166636 2.186761 1.108620 3.517041 2.199469 3.984319 3.520488 2.789213 3.565382 3.515428 4.723387 4.671829 3.890551 5.196489 4.079477 4.211788 3.981423 5.557669 0.000000 3.426711 4.499244 6.092245 2.193387 1.107968 2.865420 2.182160 3.419209 2.842650 2.740858 4.007775 2.781260 4.969514 4.040587 4.846531 5.001636 5.833802 5.790088 5.683185 7.321186 1.778261 0.000000 3.355603 5.354682 5.974783 2.191920 2.869404 1.105858 3.418694 2.177582 2.838403 2.745757 4.068601 2.636333 4.936728 3.867391 5.057254 4.873514 7.252689 6.711429 7.523117 8.667522 3.873451 2.725494 0.000000 2.568580 4.784947 4.923755 2.167418 3.508309 1.105551 3.976694 2.193928 3.515262 2.779643 3.654454 3.322362 4.651981 4.422797 4.276025 4.986348 6.779779 5.987315 7.367853 8.054846 4.329004 3.864162 1.782117 0.000000 2.661285 4.368113 6.210217 2.848012 2.176002 3.382766 1.107182 2.805147 2.173899 4.281626 5.152502 5.146228 6.521904 6.507813 5.151693 7.112105 4.838022 5.085735 5.362643 5.964286 2.504343 3.090033 4.080844 4.184902 0.000000 3.987601 5.350500 7.347933 3.530225 2.181548 3.994807 1.107734 3.512424 2.196195 4.729798 5.818622 5.171095 7.028140 6.488760 6.146963 7.329466 5.782127 6.215650 5.860397 7.001056 2.537833 2.491532 4.252260 5.029416 1.784788 0.000000 3.883986 6.482705 7.182447 3.522611 3.993677 2.179339 3.510809 1.107568 2.194634 4.725956 5.876424 5.040015 6.980922 6.308642 6.404009 7.180026 7.941901 7.547816 8.552575 9.131648 5.035605 4.251350 2.483424 2.537739 3.817232 4.362632 0.000000 2.560890 5.199187 6.083495 2.836064 3.380071 2.169044 2.809558 1.105575 2.179975 4.271157 5.182539 5.060717 6.481970 6.393095 5.326935 7.011241 6.411587 6.063888 7.207076 7.490585 4.193045 4.079553 3.080834 2.485831 2.615408 3.823744 1.785187 0.000000 4.268747 6.363640 7.731878 3.405073 2.828570 2.827163 2.183218 2.185235 1.111051 4.570238 5.936092 4.607891 7.013721 5.934365 6.639613 7.029803 7.527773 7.509646 7.739034 8.842912 3.848428 2.666629 2.662473 3.846840 3.090867 2.514415 2.514065 3.095837 0.000000 4.285945 6.562687 8.023769 4.016510 3.513827 3.513930 2.189845 2.192275 1.107274 5.476825 6.671853 5.895653 7.931136 7.288998 7.020008 8.211374 7.330084 7.444211 7.806030 8.436476 4.363430 3.846216 3.842040 4.359696 2.501484 2.535018 2.536295 2.512989 1.781342 0.000000 0.998402 1.777852 3.363166 2.012036 2.637756 3.261518 3.278596 3.790891 4.170586 2.699534 2.826452 4.068946 4.232659 5.143246 2.365640 5.216143 3.296654 2.739419 4.047993 4.597099 2.468089 3.635324 4.139532 3.492938 2.857005 4.132640 4.826797 3.441674 4.903663 4.905483 0.000000 4.125798 5.109966 5.807422 2.687896 2.972467 2.795081 4.171232 4.048661 4.216678 2.176198 3.430653 1.095258 3.882881 2.154831 4.777031 3.419779 7.100201 6.584915 6.964359 8.627118 3.589344 2.332841 2.095866 3.342912 4.967521 4.725043 4.537365 4.856340 3.825113 5.306650 4.523467 0.000000 5.011441 3.723949 2.570387 4.810390 5.759980 5.738060 7.168778 7.148888 7.802787 3.444894 2.161899 3.881760 1.094250 3.426823 2.561283 2.176926 5.877887 4.654569 5.842361 7.048113 5.508412 5.960326 5.944184 5.463707 7.267539 7.895779 7.865814 7.238167 8.014887 8.826774 4.740818 4.976850 0.000000 5.942360 6.105961 6.173398 4.704954 5.152733 4.960979 6.529456 6.380903 6.686402 3.468008 3.933808 2.172438 3.426470 1.095719 5.419222 2.183246 8.255267 7.535513 7.889663 9.756296 5.427929 4.532857 4.307779 5.121662 7.247638 7.021689 6.782765 7.102961 6.267829 7.778304 6.147301 2.472987 4.344045 0.000000 6.295838 5.605162 4.945002 5.513261 6.264355 6.116209 7.764400 7.645339 8.176306 3.970215 3.461477 3.436507 2.173745 2.186604 4.614943 1.095132 7.792334 6.798482 7.459587 9.129492 6.225267 6.010438 5.853817 5.971508 8.200586 8.373836 8.184087 8.075871 8.043494 9.277221 6.254233 4.329481 2.513926 2.530391 0.000000 3.719948 2.623715 4.794722 4.549937 4.302596 5.887628 4.553812 6.059224 5.900591 5.084676 4.918619 6.319258 6.080863 7.242343 4.022735 7.150952 1.109429 2.149989 2.170546 2.170773 3.506124 5.252031 6.688602 6.276696 3.846756 4.860878 7.143618 5.584056 6.682505 6.342841 2.824677 6.757260 6.309403 8.215007 8.070861 0.000000 3.603687 2.127233 2.919505 4.756426 5.308341 5.934120 5.844410 6.409412 6.844206 4.927562 4.220784 6.314830 5.221355 7.015961 2.813508 6.552036 2.195656 1.109664 3.516308 2.725325 4.769209 6.270990 6.842187 5.869372 5.148371 6.521074 7.376969 5.792927 7.665574 7.408838 2.812875 7.024014 5.126433 8.099736 7.369047 2.520050 0.000000 4.586719 2.119960 2.822870 5.343477 5.763284 6.718116 6.628528 7.463240 7.777026 5.043439 4.049890 6.257354 4.667568 6.663072 2.734263 5.977976 2.189625 1.109913 2.776857 2.821216 5.011482 6.534244 7.442465 6.713014 6.141749 7.178690 8.468973 7.050877 8.432865 8.480637 3.685380 7.103151 4.362912 7.712184 6.630943 3.083109 1.809058 0.000000 5.681425 3.919267 6.101887 6.035879 5.404469 7.530003 5.901511 7.877255 7.422335 6.173951 5.926168 7.102374 6.732786 7.761007 5.279076 7.611023 2.193740 3.506988 1.105049 2.823741 4.329544 6.013213 8.084993 8.061650 5.523539 5.834147 8.984118 7.643859 7.955679 7.932691 4.751981 7.552352 6.886514 8.602594 8.363016 2.504586 4.363466 3.809233 0.000000 5.796271 3.407839 5.084681 6.182255 5.935101 7.725462 6.755415 8.357034 8.185866 5.937073 5.296052 6.885476 5.836134 7.285631 4.502359 6.824359 2.195899 2.837348 1.107333 2.803389 4.887994 6.518211 8.276053 8.062909 6.411596 6.910731 9.448115 8.117373 8.701709 8.845441 4.813913 7.562158 5.741067 8.179796 7.437116 3.098404 3.839899 2.615300 1.787661 0.000000 4.533859 2.582399 4.770332 4.664388 4.223746 6.214153 5.116574 6.837267 6.553594 4.528542 4.233084 5.410146 4.983986 5.992696 3.798337 5.821515 2.197814 2.779136 1.103490 3.521375 3.149092 4.751879 6.683547 6.697837 4.934936 5.251325 7.927430 6.739418 6.987852 7.267274 3.630812 5.958492 5.220568 6.855595 6.590017 2.534132 3.814613 3.078626 1.791594 1.789521 0.000000 6.172687 4.620285 6.366657 7.057145 6.753346 8.403176 6.918156 8.520564 8.296921 7.441261 7.029466 8.647864 7.976733 9.410928 5.924754 9.120125 2.191272 3.482361 2.789044 1.104445 5.859851 7.632735 9.209278 8.736434 6.160066 7.035356 9.587931 7.957876 9.090449 8.609272 5.261583 9.156176 7.949814 10.381525 9.907226 2.524408 3.749271 3.825455 2.602716 3.118643 3.813524 0.000000 5.461491 4.108123 5.373224 6.608764 6.682235 7.820840 6.849821 7.951907 8.038714 7.025223 6.493783 8.367320 7.493920 9.148745 5.187164 8.767359 2.212086 2.776584 3.529194 1.106122 5.964124 7.677865 8.745596 7.951140 5.976513 7.229232 8.958561 7.241510 8.936137 8.360447 4.627918 8.949146 7.390371 10.193155 9.573520 2.519313 2.522198 3.207386 3.828366 3.835935 4.382184 1.786416 0.000000 6.227998 4.169472 5.361607 7.140930 7.154908 8.528187 7.623764 8.911381 8.941278 7.212273 6.476803 8.441869 7.213783 9.000338 5.210937 8.455460 2.202177 2.785595 2.836420 1.107056 6.263955 8.011443 9.331277 8.681415 6.927440 7.924040 9.965859 8.354314 9.708891 9.409766 5.273564 9.134018 6.962622 10.013503 9.124468 3.101609 3.080054 2.637859 3.215048 2.630201 3.838897 1.784132 1.791719 0.000000 4.185602 2.629951 1.036511 5.009621 6.005707 6.031514 6.925302 6.943552 7.694420 4.557839 3.369328 5.781107 3.866778 6.089320 1.991456 5.268229 4.049447 2.516185 4.846466 4.717076 5.625989 6.755502 6.783302 5.659528 6.492247 7.744476 7.774370 6.504533 8.344984 8.456972 3.664798 6.713546 3.427431 7.168107 5.885469 4.550570 2.331970 2.294834 5.904289 4.824021 4.820690 5.794546 4.660169 4.650762 0.000000 C17H25NO2 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,9,16,14,7,8,13,12,5,6,18,17,11,10,15,4,3,1,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.2/rA:45OON2CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s2s3s11;s13s14;;s2s17;s17;s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3739601 0.2664706 0.1857932 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= 14535 NPrTT= 72885 LenC2= 13116 LenP2D= 41385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.391528762708 -866.450031521375 -0.058502758667 -866.725916758240 -0.275885236865 -866.723875091186 0.002041667054 -866.831974532975 -0.108099441789 -866.839504299172 -0.007529766197 -866.839927379003 -0.000423079830 -866.840029440986 -0.000102061983 -866.840038191416 -0.000008750430 -866.839776999048 0.000261192368 -866.839777578085 -0.000000579037 -866.839777605975 -0.000000027890 -866.839777820018 -0.000000214044 -866.839777834606 -0.000000014588 -866.839777835079 -0.000000000473 -866.839777835421 -0.000000000342 -866.839777835401 0.000000000020 -866.839777835433 -0.000000000032 -866.839777835 18 8.623158755490e+02 -5.271887418501e+03 1.915702298183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130593. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.08D+02 7.20D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.44D+01 1.63D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.64D-01 4.06D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.04D-05 7.39D-04. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 9.94D-09 9.92D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 9.67D-13 1.28D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.18D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.933 3.270 219.582 21.613 1.594 155.727 348.195 -3.887 371.154 67.962 -2.754 283.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4664.200S 2018-04-23T14:53:36.000+02:00 -18.80861 -18.73302 -13.98818 -10.00422 -9.96616 -9.95314 -9.92289 -9.92222 -9.91804 -9.90736 -9.90479 -9.90415 -9.90335 -9.89826 -9.88836 -9.88657 -9.88064 -9.88013 -9.87980 -9.87462 -0.97998 -0.90968 -0.82756 -0.77863 -0.74385 -0.73520 -0.69306 -0.68806 -0.66018 -0.64657 -0.63523 -0.62500 -0.57600 -0.55405 -0.54084 -0.52759 -0.52268 -0.50837 -0.48668 -0.48283 -0.46001 -0.44529 -0.42347 -0.42139 -0.41563 -0.40561 -0.39599 -0.39184 -0.38544 -0.37876 -0.37654 -0.35756 -0.34967 -0.34479 -0.34208 -0.33772 -0.33262 -0.32355 -0.32114 -0.31959 -0.31007 -0.30672 -0.30250 -0.29977 -0.29681 -0.29163 -0.27473 -0.26174 -0.25597 -0.25130 -0.23905 -0.22995 -0.21730 -0.21464 -0.20304 -0.05948 -0.03726 -0.01055 0.04050 0.06030 0.06571 0.08509 0.09239 0.09454 0.09928 0.10417 0.11415 0.11933 0.12285 0.12683 0.12978 0.13374 0.13710 0.13922 0.14320 0.14707 0.15040 0.15358 0.16233 0.16479 0.17172 0.18125 0.18250 0.18573 0.19238 0.19510 0.19771 0.20321 0.20447 0.20695 0.21511 0.21848 0.22440 0.22513 0.22898 0.23281 0.23638 0.24284 0.25063 0.26123 0.27181 0.27313 0.27905 0.28468 0.28747 0.29197 0.30384 0.30669 0.30990 0.31824 0.32385 0.33197 0.33251 0.33675 0.34496 0.35180 0.35519 0.35749 0.36848 0.37298 0.37997 0.38359 0.39248 0.39516 0.40189 0.40713 0.41363 0.41550 0.42694 0.43466 0.43882 0.44494 0.45068 0.46581 0.46944 0.47918 0.48193 0.48657 0.50036 0.50494 0.51372 0.52159 0.53093 0.55128 0.56541 0.57255 0.58582 0.59118 0.61530 0.62418 0.63757 0.64473 0.65766 0.69337 0.70496 0.72019 0.72610 0.73790 0.77505 0.82989 0.83247 0.85893 0.87160 0.88950 0.89824 0.90552 0.92482 0.93230 0.94710 0.94889 0.96004 0.97715 0.98287 0.99270 1.00246 1.01371 1.01998 1.03151 1.03795 1.04462 1.04824 1.05977 1.07812 1.11213 1.12060 1.12552 1.13441 1.14592 1.14790 1.16300 1.16629 1.18342 1.19763 1.21626 1.22749 1.23220 1.26809 1.27769 1.28950 1.31284 1.32452 1.35436 1.36121 1.38961 1.42493 1.45124 1.45722 1.50024 1.73423 1.84338 22.32290 22.47056 22.51463 22.54580 22.57973 22.58410 22.61249 22.61945 22.62546 22.65398 22.65914 22.68220 22.68639 22.69928 22.70524 22.73677 22.79357 31.51896 41.52736 41.61664 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 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 H H H H H H -0.480085 -0.331160 -0.336224 0.161846 -0.510596 -0.475580 -0.381978 -0.400305 -0.388493 0.412029 0.140158 -0.379861 -0.359934 -0.271262 0.019167 -0.248989 -0.099280 -0.284790 -0.685670 -0.694217 0.220525 0.208581 0.194725 0.234072 0.208197 0.190612 0.190322 0.230683 0.182537 0.199742 0.363231 0.228004 0.264862 0.228040 0.232283 0.215840 0.225632 0.214570 0.215717 0.200286 0.244750 0.227010 0.216188 0.207084 0.251729 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 O O N C C C C C C C C C C C C C C C C C -0.116853 -0.331160 -0.084494 0.161846 -0.081491 -0.046783 0.016831 0.020700 -0.006214 0.412029 0.140158 -0.151857 -0.095072 -0.043222 0.019167 -0.016706 0.116560 0.155412 -0.024917 -0.043934 0.00000 -9.76240283e-01 -3.44661005e-01 8.88521777e-01 2.14932799e+02 3.26961443e+00 2.19581777e+02 2.16134143e+01 1.59378540e+00 1.55727045e+02 -20.3388 -4.1671 0.0006 0.0008 0.0009 1.8252 17.9973 28.2079 47.1763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8128 27.4903 47.1461 63.2790 81.5033 86.8540 103.3396 139.0896 158.1187 197.3088 205.2500 213.2594 227.3339 240.0391 243.7747 267.0737 291.5031 321.9904 325.8066 328.6590 373.1936 388.4368 396.2087 421.4462 434.5370 468.1717 480.3536 487.2349 541.8431 561.6852 612.9976 629.9436 650.9512 691.0602 693.9180 756.7910 759.7274 771.2847 774.5588 795.6470 825.9574 833.4876 845.5992 874.8497 881.9273 896.4983 911.6867 920.5084 925.5227 927.8835 951.4756 954.8054 960.7825 969.8578 985.2572 990.2217 999.4513 1046.4340 1051.6443 1055.9434 1083.2508 1096.6965 1108.8493 1130.1354 1136.5567 1142.7237 1150.3052 1174.8082 1178.3925 1189.7662 1194.0307 1228.5747 1236.4190 1254.4876 1259.7226 1274.2128 1279.8596 1299.9353 1319.7094 1335.7285 1337.9655 1340.8387 1341.8590 1348.8191 1358.0248 1366.0512 1381.5614 1385.8656 1401.1594 1423.6240 1446.9328 1453.1743 1455.3796 1463.0485 1463.3610 1469.8485 1470.3664 1473.9388 1475.3176 1483.3234 1491.1548 1572.7576 1605.7945 1640.9476 2951.8654 2956.1411 2971.4109 2974.2362 2977.2816 2981.7415 2983.6506 2987.7330 2999.5532 3020.9348 3025.6195 3026.7605 3044.9962 3050.9283 3065.3462 3066.9882 3072.3596 3081.7086 3093.4496 3124.2683 3139.0875 3152.2962 3168.7728 3387.2065 3395.5833 3.8376 3.8478 2.6303 4.1046 4.2806 3.7355 3.3155 2.8930 3.3527 1.8189 1.4652 2.8544 3.6473 1.7885 1.5623 3.7272 3.2362 4.5728 3.7966 2.4778 2.5735 2.6322 2.8441 2.4570 2.5402 2.9123 2.3534 2.8114 3.5893 3.9622 2.4513 4.5756 3.3256 3.9531 1.4031 3.0071 2.7475 1.5655 1.8010 1.3421 2.8483 2.5036 1.7725 1.5098 3.2169 2.9668 2.2397 1.2995 1.2284 1.4704 1.8142 1.9937 1.4288 1.7995 3.6739 1.4554 3.1697 2.1369 1.7049 1.9039 1.8941 1.5187 1.9239 1.7632 2.0091 2.2183 1.7527 1.4111 1.0984 1.8208 2.4532 2.7512 1.2736 1.2936 1.3432 1.3643 1.4341 1.3441 1.3308 1.4133 1.4289 1.4242 1.4332 1.4445 1.8437 3.1561 1.2311 1.4980 1.2173 2.1021 1.0972 1.0973 1.1129 1.0750 1.0766 1.4347 1.0628 1.4745 1.0726 1.0492 1.0565 6.7390 6.0507 7.4945 1.0548 1.0636 1.0591 1.0362 1.0458 1.0750 1.0621 1.0616 1.0617 1.1075 1.0951 1.1009 1.1024 1.1008 1.0993 1.1023 1.0987 1.0989 1.0995 1.0852 1.0895 1.0944 1.0998 1.0757 1.0673 0.0001 0.0017 0.0034 0.0097 0.0168 0.0166 0.0209 0.0330 0.0494 0.0417 0.0364 0.0765 0.1111 0.0607 0.0547 0.1566 0.1620 0.2793 0.2374 0.1577 0.2112 0.2340 0.2630 0.2571 0.2826 0.3761 0.3199 0.3932 0.6209 0.7365 0.5427 1.0698 0.8303 1.1123 0.3981 1.0147 0.9343 0.5487 0.6366 0.5006 1.1448 1.0247 0.7467 0.6808 1.4742 1.4049 1.0968 0.6488 0.6199 0.7459 0.9677 1.0709 0.7771 0.9973 2.1013 0.8408 1.8655 1.3787 1.1110 1.2508 1.3095 1.0762 1.3937 1.3268 1.5291 1.7067 1.3664 1.1474 0.8986 1.5185 2.0607 2.4467 1.1471 1.1994 1.2559 1.3051 1.3841 1.3382 1.3656 1.4856 1.5071 1.5086 1.5205 1.5484 2.0034 3.4701 1.3845 1.6951 1.4080 2.5101 1.3534 1.3652 1.3888 1.3557 1.3583 1.8262 1.3538 1.8873 1.3755 1.3602 1.3841 9.8213 9.1926 11.8900 5.4153 5.4762 5.5095 5.4008 5.4618 5.6314 5.5705 5.5833 5.6282 5.9552 5.9063 5.9422 6.0223 6.0372 6.0862 6.1093 6.1105 6.1489 6.1992 6.2411 6.3256 6.4072 6.5062 7.2714 7.2502 0.4452 0.4594 0.3928 0.1010 0.0721 0.2245 1.2872 2.8249 0.6849 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