Gaussian 09 GINC-KIMIK2079 CBGUSER 000288940 EM64L-G09RevD.01 13-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 286.2194999999998 0 1 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11125.inp" -scrdir="/scratch/" chk=000288940.chk nprocshared=4 mem=3GB #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 000288940 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 9 10 12 4 6 7 5 8 24 11 12 25 9 26 27 10 28 29 13 14 30 31 32 33 34 35 36 15 16 37 17 38 19 20 18 39 18 40 41 21 42 22 43 23 44 23 45 46 1.4429 1.4412 1.2092 1.5109 1.5042 1.5026 1.5596 1.521 1.1277 1.5257 1.5338 1.1232 1.5362 1.1121 1.1112 1.5374 1.1113 1.1121 1.4036 1.4025 1.1039 1.1043 1.1045 1.1037 1.1005 1.0956 1.0975 1.5024 1.3974 1.0892 1.3972 1.0917 1.4009 1.4028 1.3983 1.0885 1.3985 1.0887 1.088 1.3976 1.0895 1.3974 1.0931 1.3992 1.0889 1.3986 1.0891 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 4 4 6 3 3 3 5 5 8 4 4 4 11 11 12 3 3 3 9 9 26 3 3 3 10 10 28 4 4 13 1 1 1 6 6 30 1 1 1 7 7 32 5 5 5 34 34 35 2 2 5 8 8 16 8 8 17 12 12 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 6 7 7 5 8 24 8 24 24 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 13 14 14 6 30 31 30 31 31 7 32 33 32 33 33 34 35 36 35 36 36 5 15 15 16 37 37 17 38 38 19 20 20 18 39 39 18 40 40 17 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46 112.0528 110.5961 111.6476 108.5072 110.5685 110.0294 110.0665 110.5142 107.0967 108.5 113.7674 109.8648 107.8723 110.1162 107.8402 107.1218 108.6191 109.0354 112.7719 109.4113 109.901 107.0532 108.4628 112.883 108.8711 109.684 109.388 107.5051 118.7987 121.7252 119.4748 110.6581 102.4224 108.9256 112.2097 111.7778 110.4271 110.5211 109.0225 102.5098 111.7028 112.2238 110.4562 111.2702 111.4113 111.2405 106.5151 107.7132 108.4881 122.5776 120.684 116.7355 120.1579 120.3045 119.537 120.1835 119.5346 120.2806 121.9004 118.187 119.8953 120.2036 119.8334 119.9629 120.2078 119.8239 119.968 119.7706 120.1157 120.1136 119.9375 120.3719 119.6874 120.0359 119.4349 120.5267 120.0894 119.9482 119.9621 119.9707 119.9372 120.0901 120.0619 119.9489 119.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 24 24 24 3 3 5 5 24 24 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 14 14 4 4 13 13 2 2 5 5 8 8 37 37 8 8 38 38 12 12 20 20 12 12 19 19 13 13 39 39 14 14 40 40 15 15 42 42 15 15 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 30 31 7 32 33 5 8 24 5 8 24 9 26 27 9 26 27 10 28 29 10 28 29 11 12 25 11 12 25 11 12 25 13 14 13 14 13 14 34 35 36 34 35 36 34 35 36 2 15 2 15 2 15 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 16 37 16 37 17 38 17 38 19 20 19 20 18 39 18 39 18 40 18 40 21 42 21 42 22 43 22 43 17 41 17 41 16 41 16 41 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 -58.0364 -177.8188 65.2235 58.3151 -64.8261 178.0985 178.9343 -58.7087 60.8111 58.0051 -179.6379 -60.1181 176.9862 57.8277 -60.9415 -60.2368 -179.3954 61.8355 -177.3698 60.8703 -58.4242 60.4919 -61.268 179.4375 60.0298 -176.0055 -59.5562 -62.043 61.9216 178.3709 179.9527 -56.0827 60.3667 138.0447 -42.3707 -99.5662 80.0185 17.5754 -162.84 73.6365 -167.6578 -46.4694 -50.192 68.5136 -170.2979 -166.7592 -48.0536 73.1348 -121.0412 59.5757 5.0234 -174.3597 122.0387 -57.3443 58.5605 172.2801 -63.0338 177.4829 -68.7974 55.8887 -65.243 48.4767 173.1627 -59.1805 62.3902 -172.9324 64.5186 -173.9107 -49.2332 -177.7998 -56.2291 68.4484 179.114 -0.6118 -0.4802 179.794 -179.1656 1.2434 0.4163 -179.1748 -140.4046 38.0808 38.9909 -142.5237 0.2219 -179.6933 179.9498 0.0346 -0.0937 179.7141 179.4942 -0.6979 179.2142 -0.1205 0.7541 -178.5806 -179.6749 -0.2534 -1.1581 178.2635 0.1036 -179.7795 -179.9813 0.1356 -0.1678 179.7153 -179.9753 -0.0923 0.0684 -179.7393 179.4077 -0.4 0.7376 -179.7797 -178.6776 0.8052 -0.4907 179.8281 179.317 -0.3642 0.0866 179.7677 -179.3954 0.2857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 15309 LenP2D= 48494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00404 0.00430 0.00569 0.00717 0.00889 0.01155 0.01173 0.01269 0.01605 0.01725 0.01975 0.02035 0.02071 0.02086 0.02089 0.02092 0.02101 0.02106 0.02108 0.02109 0.02110 0.02114 0.02115 0.02117 0.02119 0.02171 0.02205 0.03068 0.03432 0.03665 0.04274 0.04598 0.04864 0.04948 0.05034 0.05449 0.05544 0.05631 0.05700 0.05752 0.06187 0.06205 0.06289 0.06855 0.08700 0.08810 0.08947 0.09036 0.10858 0.11637 0.11768 0.13287 0.15403 0.15630 0.15847 0.15945 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16022 0.16120 0.16167 0.17581 0.18019 0.18975 0.21510 0.21614 0.21931 0.21998 0.22000 0.22014 0.23343 0.23443 0.23756 0.24815 0.25090 0.25637 0.26347 0.27686 0.28810 0.29092 0.29574 0.29965 0.30393 0.30794 0.31152 0.31389 0.31887 0.32028 0.32416 0.32461 0.32610 0.32933 0.33195 0.33242 0.33263 0.33370 0.33506 0.33985 0.34056 0.34179 0.34457 0.34687 0.34862 0.34887 0.34918 0.34949 0.34964 0.34980 0.35032 0.35101 0.38172 0.38422 0.41584 0.41632 0.41699 0.41779 0.45257 0.45427 0.45536 0.45780 0.45833 0.45903 0.46047 0.47424 0.84815 RFO step: Lambda=-1.56824286D-07. 1 2 0.00131670 0.00000078 0.00000051 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.78344 2.77560 2.39038 2.83068 2.82255 2.81220 2.99590 2.89563 2.11712 2.90999 2.91406 2.09464 2.89938 2.08478 2.11508 2.90725 2.11799 2.08631 2.67696 2.68053 2.08334 2.10059 2.10145 2.08392 2.08119 2.08717 2.08474 2.85193 2.67070 2.07378 2.66729 2.06945 2.68677 2.68755 2.67052 2.07091 2.67373 2.07132 2.07091 2.66819 2.06961 2.66112 2.06946 2.67228 2.07017 2.67666 2.07017 2.07076 1.90187 1.93833 1.99509 1.90027 1.94001 1.93401 1.91137 1.94635 1.85539 1.87359 1.98266 1.91931 1.85694 1.93630 1.90363 1.85914 1.93019 1.90620 1.93349 1.90794 1.90334 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0.00013 0.00007 0.00017 0.00010 0.00004 0.00002 0.00001 -0.00001 -0.00008 -0.00006 -0.00010 -0.00007 0.00009 0.00008 0.00010 0.00009 -0.00004 -0.00002 0.00003 0.00005 0.00005 -0.00004 0.00006 -0.00003 -0.00007 0.00002 -0.00009 0.00000 2.78346 2.77560 2.39041 2.83065 2.82260 2.81210 2.99585 2.89561 2.11712 2.90996 2.91396 2.09475 2.89937 2.08477 2.11511 2.90723 2.11801 2.08633 2.67695 2.68054 2.08333 2.10061 2.10147 2.08391 2.08115 2.08713 2.08473 2.85187 2.67068 2.07377 2.66728 2.06943 2.68670 2.68755 2.67051 2.07090 2.67370 2.07131 2.07090 2.66818 2.06963 2.66110 2.06944 2.67225 2.07017 2.67666 2.07017 2.07075 1.90179 1.93865 1.99478 1.90020 1.93970 1.93438 1.91143 1.94648 1.85513 1.87359 1.98286 1.91930 1.85669 1.93640 1.90364 1.85907 1.93016 1.90624 1.93347 1.90786 1.90337 1.88196 1.92375 1.94459 1.92187 1.90598 1.87812 1.88796 2.09219 2.11860 2.07220 1.94251 1.84203 1.91381 1.93679 1.91417 1.91332 1.95400 1.91509 1.84344 1.90396 1.93380 1.91275 1.92808 1.92664 1.92989 1.87168 1.90050 1.90588 2.10632 2.08860 2.08826 2.10864 2.08711 2.08743 2.10468 2.07434 2.10392 2.15466 2.05471 2.07370 2.09575 2.09127 2.09616 2.09969 2.09013 2.09337 2.08535 2.09862 2.09921 2.10282 2.10411 2.07604 2.10715 2.05680 2.11923 2.09712 2.09201 2.09405 2.09472 2.09419 2.09427 2.09082 2.09534 2.09702 -1.00428 -3.10688 1.11679 1.00434 -1.11230 3.11061 3.06171 -1.04661 1.01729 0.90340 3.07826 -1.14102 3.06487 0.96457 -1.10583 -1.00690 -3.10720 1.10558 -3.10808 1.05624 -1.03864 0.99627 -1.12260 3.06571 0.99369 -3.10740 -1.10087 -1.17433 1.00777 3.01430 3.07217 -1.02892 0.97761 2.41404 -0.74902 -1.69814 1.42198 0.32729 -2.83577 1.24848 -2.96755 -0.85664 -0.92443 1.14273 -3.02955 -2.96696 -0.89981 1.21111 -1.91157 1.23284 0.29694 -2.84184 2.36660 -0.77218 1.02791 3.07373 -1.09295 3.12724 -1.11012 1.00639 -1.10234 0.94349 3.05999 -1.02082 1.10223 -3.07378 1.12088 -3.03926 -0.93209 -3.11686 -0.99381 1.11336 3.10943 -0.03480 -0.01127 3.12770 -3.11237 0.05281 0.00800 -3.11001 -2.92881 0.19618 0.21000 -2.94820 0.00563 -3.13987 -3.13333 0.00435 0.00090 -3.14155 3.11851 -0.02395 3.12391 0.00449 -0.00091 -3.12033 -3.13107 0.00603 -0.00529 3.13181 0.00343 3.14034 -3.13425 0.00266 -0.00667 3.13961 3.13579 -0.00112 0.00646 -3.13236 3.12623 -0.01258 0.00592 -3.13819 -3.13101 0.00806 -0.00585 3.13950 3.13297 -0.00487 -0.00031 3.13752 -3.13938 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.005583 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.835358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 9 10 12 4 6 7 5 8 24 11 12 25 9 26 27 10 28 29 13 14 30 31 32 33 34 35 36 15 16 37 17 38 19 20 18 39 18 40 41 21 42 22 43 23 44 23 45 46 1.4729 1.4688 1.2649 1.4979 1.4936 1.4882 1.5854 1.5323 1.1203 1.5399 1.5421 1.1084 1.5343 1.1032 1.1193 1.5385 1.1208 1.104 1.4166 1.4185 1.1025 1.1116 1.112 1.1028 1.1013 1.1045 1.1032 1.5092 1.4133 1.0974 1.4115 1.0951 1.4218 1.4222 1.4132 1.0959 1.4149 1.0961 1.0959 1.4119 1.0952 1.4082 1.0951 1.4141 1.0955 1.4164 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 4 4 6 3 3 3 5 5 8 4 4 4 11 11 12 3 3 3 9 9 26 3 3 3 10 10 28 4 4 13 1 1 1 6 6 30 1 1 1 7 7 32 5 5 5 34 34 35 2 2 5 8 8 16 8 8 17 12 12 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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119.7561 119.9413 119.4822 120.2421 120.2751 120.4834 120.5564 118.9482 120.7307 117.8481 121.4207 120.1556 119.8646 119.9795 120.0192 119.9877 119.9929 119.7956 120.0546 120.1494 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 9 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 24 24 24 3 3 5 5 24 24 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 14 14 4 4 13 13 2 2 5 5 8 8 37 37 8 8 38 38 12 12 20 20 12 12 19 19 13 13 39 39 14 14 40 40 15 15 42 42 15 15 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 30 31 7 32 33 5 8 24 5 8 24 9 26 27 9 26 27 10 28 29 10 28 29 11 12 25 11 12 25 11 12 25 13 14 13 14 13 14 34 35 36 34 35 36 34 35 36 2 15 2 15 2 15 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 16 37 16 37 17 38 17 38 19 20 19 20 18 39 18 39 18 40 18 40 21 42 21 42 22 43 22 43 17 41 17 41 16 41 16 41 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 -57.5454 -178.0139 63.9835 57.5441 -63.7322 178.2232 175.431 -59.9706 58.2673 51.7646 176.3629 -65.3992 175.5949 55.251 -63.3693 -57.6879 -178.0318 63.3479 -178.0979 60.5013 -59.5266 57.0717 -64.3291 175.643 56.9455 -178.0448 -63.0662 -67.2529 57.7567 172.7354 176.0481 -58.9422 56.0364 138.2159 -43.0125 -97.3922 81.3794 18.6708 -162.5576 71.5404 -170.0146 -49.0702 -52.9459 65.4992 -173.5565 -169.9758 -51.5308 69.4136 -109.5665 70.5921 16.9535 -162.8879 135.535 -44.3064 58.8967 176.1081 -62.6205 179.181 -63.6076 57.6638 -63.1589 54.0525 175.3239 -58.4768 63.1665 -176.1 64.2326 -174.1242 -53.3907 -178.5757 -56.9324 63.8011 178.1598 -1.9945 -0.6443 179.2014 -178.3259 3.0031 0.4594 -178.2115 -167.7538 11.2929 12.0893 -168.8641 0.322 -179.9035 -179.5237 0.2508 0.0472 -180.003 178.6956 -1.3546 178.9958 0.2669 -0.0411 -178.7699 -179.4048 0.3412 -0.3125 179.4334 0.194 179.9271 -179.5799 0.1532 -0.377 179.8899 179.6733 -0.0598 0.3652 -179.4751 179.1143 -0.726 0.3413 -179.8043 -179.3955 0.459 -0.3377 179.8828 179.5025 -0.2771 -0.0138 179.7655 -179.8683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.569523 0.000000 2.867893 4.777108 0.000000 4.286350 3.478716 1.510941 0.000000 5.200789 2.410771 2.524125 1.559632 0.000000 2.450614 5.927463 1.504170 2.478800 3.863147 0.000000 2.448320 5.360253 1.502588 2.493139 2.958106 2.440317 0.000000 5.156869 3.561613 2.484087 1.521018 2.531520 2.914338 3.830472 0.000000 1.442858 7.200922 2.469366 3.822737 4.992459 1.536157 2.863360 4.295407 0.000000 1.441226 6.749201 2.466695 3.831052 4.342559 2.863185 1.537417 4.948769 2.391758 0.000000 5.586462 2.743042 3.049010 2.584257 1.525734 4.445331 3.583563 3.073267 5.305702 4.618401 0.000000 6.586788 1.209184 3.869629 2.531923 1.533779 5.009136 4.340255 3.001323 6.308946 5.801834 2.507990 0.000000 6.181695 3.772461 3.673452 2.518005 3.430993 3.810738 4.908186 1.403567 5.285710 6.108261 4.194220 3.311739 0.000000 5.376479 4.202237 2.939796 2.554245 3.289585 3.291776 4.393069 1.402538 4.337778 5.203400 3.168591 3.929704 2.423702 0.000000 6.925752 2.360795 4.450910 3.076383 2.585134 5.351105 4.735624 3.656697 6.738727 6.271834 3.893037 1.502379 3.534583 4.874925 0.000000 7.215734 4.543564 4.818579 3.809644 4.629691 4.782102 6.165548 2.427668 6.145072 7.251958 5.119632 4.387891 1.397435 2.795770 4.680160 0.000000 6.539599 4.906433 4.286228 3.833489 4.526358 4.379696 5.764281 2.426927 5.352196 6.508986 4.321707 4.870882 2.795695 1.397249 5.758375 2.419257 0.000000 7.375335 5.057776 5.068926 4.326651 5.081483 5.023419 6.528979 2.806024 6.177331 7.427761 5.175182 5.065015 2.423657 2.423683 5.679651 1.398299 1.398456 0.000000 6.571238 3.546827 4.529767 3.451259 3.059253 5.390193 4.391439 4.437806 6.651952 5.890595 4.491690 2.538529 4.459026 5.710686 1.400912 5.731892 6.749998 6.761944 0.000000 7.986709 2.885420 5.481996 4.017938 3.774145 6.167360 5.953732 4.160119 7.647137 7.480378 4.958834 2.493158 3.552310 5.373743 1.402764 4.408062 5.971962 5.564822 2.426773 0.000000 7.349613 4.723258 5.596269 4.573794 4.418267 6.219689 5.388658 5.459675 7.478668 6.820693 5.877239 3.814225 5.221266 6.811530 2.422818 6.416646 7.763687 7.596646 1.397598 2.797601 0.000000 8.632527 4.251833 6.386900 5.011387 4.938876 6.898103 6.718708 5.232699 8.370016 8.227932 6.240737 3.785145 4.468033 6.528160 2.425429 5.264491 7.094423 6.550706 2.800557 1.397372 2.423760 0.000000 8.344195 5.006730 6.435660 5.243555 5.198736 6.920793 6.475359 5.798547 8.292878 7.935672 6.627169 4.300024 5.222544 7.167110 2.798242 6.210860 7.913609 7.501386 2.423225 2.421028 1.399243 1.398602 0.000000 4.502997 3.812086 2.173456 1.127706 2.176764 2.745935 2.758912 2.161882 4.170276 4.179962 3.521660 2.706818 2.583900 3.442416 2.645139 3.974119 4.577730 4.791899 2.766557 3.509094 3.677318 4.259534 4.329063 0.000000 4.988718 3.111104 2.746196 2.183891 1.123238 4.133040 2.559342 3.486774 5.097997 3.957209 2.153973 2.151404 4.352317 4.279905 2.802074 5.633633 5.578160 6.153060 2.757113 4.168358 4.101006 5.155414 5.128050 2.482803 0.000000 3.403434 5.907058 2.142517 2.697117 4.151406 1.112074 3.409496 2.498156 2.175315 3.860988 4.604028 5.132813 3.277406 2.639348 5.552427 3.997552 3.493556 4.091702 5.838813 6.180495 6.671838 6.966834 7.189051 3.074885 4.678376 0.000000 2.757885 6.202698 2.188862 2.778951 4.218462 1.111177 2.741508 3.327702 2.180954 3.306235 5.101023 5.176717 3.890819 4.030562 5.199037 4.935161 5.044993 5.435916 5.066024 5.927858 5.676883 6.451095 6.336354 2.573260 4.370531 1.787790 0.000000 2.746501 5.641485 2.188933 2.798436 3.367797 2.738135 1.111313 4.198653 3.296794 2.179372 4.333908 4.504297 5.027923 5.020215 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0.05325 0.18069 1.17435 0.81383 0.75223 0.41067 0.87891 0.89157 0.83516 -0.08492 -0.14161 0.02844 1.17438 0.81413 0.74657 0.60442 0.90781 0.73800 0.95391 0.12844 0.06606 0.20748 1.17438 0.81413 0.74526 0.61151 0.86278 0.95554 0.78195 0.10917 0.18933 0.10173 1.17418 0.81428 0.72127 0.71090 0.91324 0.93669 0.88315 0.19981 0.23687 0.17581 1.17455 0.81360 0.78943 0.36686 0.89424 0.79659 0.80269 0.08960 0.10951 0.10452 1.17434 0.81395 0.75245 0.54726 0.88543 0.91819 0.83179 0.20795 0.11376 0.20321 1.17434 0.81395 0.75175 0.53660 0.88038 0.92035 0.83443 0.19306 0.02884 0.23086 1.17433 0.81379 0.75581 0.42773 0.85040 0.92760 0.84631 0.05049 -0.26037 0.07216 1.17438 0.81409 0.75451 0.51806 0.87526 0.91514 0.83409 0.10767 0.05074 0.19634 1.17437 0.81408 0.75373 0.52681 0.88300 0.91528 0.82692 0.17184 0.04138 0.14905 1.17439 0.81413 0.75511 0.53080 0.86817 0.92781 0.82575 0.06807 0.15197 0.13286 1.17435 0.81396 0.75245 0.54618 0.85403 0.93223 0.84384 0.16435 0.12747 0.18792 1.17437 0.81397 0.75451 0.54586 0.82844 0.95485 0.83955 0.11836 0.21488 0.13511 1.17438 0.81409 0.75474 0.51743 0.84028 0.94533 0.83749 0.10312 0.13752 0.11896 1.17438 0.81410 0.75479 0.52406 0.84316 0.93275 0.84703 0.16009 0.03030 0.16394 1.17440 0.81411 0.75745 0.52728 0.84556 0.92200 0.84780 0.18665 -0.02553 0.18280 0.51123 0.24917 0.50983 0.26589 0.50933 0.25148 0.51214 0.28440 0.51210 0.28804 0.51419 0.27854 0.51563 0.26998 0.51546 0.28797 0.51510 0.29016 0.51588 0.27141 0.50963 0.22498 0.51382 0.25937 0.51133 0.25679 0.51973 0.22397 0.51602 0.21126 0.52003 0.24992 0.51980 0.24975 0.51962 0.24855 0.51995 0.24218 0.51329 0.21117 0.51871 0.24598 0.51851 0.24327 0.51829 0.24489 0.8587 0.8652 -1.9150 2.2701 -134.1200 -133.9119 -139.2327 12.3937 -13.6439 11.3588 1.6348 1.8430 -3.4778 12.3937 -13.6439 11.3588 42.5297 -60.0878 -27.8512 39.7004 -40.3588 -38.2486 1.2646 7.7725 -3.3326 0.0617 -5117.3182 -3252.0980 -1335.2354 397.3855 -155.2661 469.7582 106.1690 39.9071 -17.9437 -1486.8706 -1035.8393 -791.2427 13.1571 -89.6339 94.4850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.626531 0.000000 2.930404 4.750107 0.000000 4.342191 3.454914 1.497931 0.000000 5.271701 2.443084 2.543857 1.585361 0.000000 2.482918 5.880463 1.493631 2.466285 3.877210 0.000000 2.492764 5.393276 1.488154 2.508739 2.956386 2.425664 0.000000 5.227250 3.446924 2.494528 1.532300 2.577473 2.940663 3.849275 0.000000 1.472931 7.174579 2.489371 3.825323 5.032695 1.534288 2.864861 4.313502 0.000000 1.468787 6.789856 2.482816 3.852098 4.373660 2.851239 1.538452 4.970984 2.394439 0.000000 5.604870 2.784752 3.051739 2.615196 1.539898 4.469354 3.473279 3.179085 5.337465 4.550910 0.000000 6.676055 1.264934 3.890413 2.561455 1.542052 5.025138 4.386355 3.013050 6.346219 5.862196 2.539030 0.000000 6.275282 3.647267 3.702416 2.552872 3.478419 3.857346 4.970293 1.416585 5.317073 6.163199 4.310489 3.324147 0.000000 5.452169 4.055263 2.967334 2.573669 3.353038 3.348840 4.391499 1.418475 4.376721 5.210772 3.300480 3.943999 2.439371 0.000000 7.165290 2.401534 4.616850 3.263593 2.637845 5.539753 4.930579 3.831939 6.937494 6.468542 3.931199 1.509177 3.725372 5.032396 0.000000 7.331468 4.379066 4.869339 3.859342 4.691954 4.865781 6.237080 2.460733 6.204159 7.317982 5.264848 4.399312 1.413272 2.822591 4.850457 0.000000 6.635330 4.725266 4.332185 3.870082 4.598096 4.468099 5.782479 2.458052 5.414051 6.531295 4.473489 4.884705 2.817819 1.411470 5.914514 2.442752 0.000000 7.493910 4.870159 5.128318 4.379086 5.156290 5.126310 6.583618 2.847206 6.251332 7.481430 5.336285 5.079692 2.448732 2.451410 5.842363 1.413179 1.414875 0.000000 6.652790 3.699238 4.537045 3.451001 3.071268 5.342258 4.513026 4.399561 6.650196 6.011757 4.526129 2.581649 4.390967 5.702258 1.421775 5.667776 6.734915 6.725725 0.000000 8.491213 2.810964 5.891951 4.456450 3.911265 6.702062 6.323228 4.669939 8.162420 7.859740 5.044059 2.509426 4.183842 5.823271 1.422190 5.012827 6.446483 6.099281 2.448093 0.000000 7.597306 4.854747 5.748572 4.713414 4.480328 6.358495 5.649383 5.563852 7.653333 7.080795 5.935254 3.866622 5.308208 6.928005 2.460033 6.492907 7.873074 7.690489 1.411943 2.823634 0.000000 9.246640 4.215664 6.864923 5.488680 5.091043 7.532615 7.176344 5.774812 8.994228 8.702343 6.337187 3.817263 5.132058 7.022612 2.460178 5.923058 7.621772 7.142476 2.827259 1.408204 2.448793 0.000000 8.851233 5.064854 6.806951 5.598392 5.324220 7.384767 6.891989 6.162043 8.770032 8.363630 6.716433 4.351409 5.631628 7.511684 2.843587 6.606619 8.269194 7.877365 2.449353 2.446445 1.414112 1.416430 0.000000 4.552339 3.823568 2.149431 1.120330 2.183088 2.704102 2.817122 2.151019 4.149501 4.221033 3.536527 2.745334 2.603605 3.444862 2.882183 4.009866 4.598581 4.829402 2.751152 4.044370 3.846906 4.852947 4.774630 0.000000 5.072180 3.197873 2.772061 2.175774 1.108437 4.119251 2.596130 3.496140 5.142217 4.042751 2.171467 2.139783 4.343731 4.335730 2.763127 5.646126 5.638321 6.197179 2.727773 4.156153 4.092447 5.155050 5.132631 2.430176 0.000000 3.427759 5.822294 2.129033 2.667439 4.172537 1.103220 3.386360 2.510843 2.165867 3.845609 4.681122 5.134648 3.291908 2.717999 5.720061 4.064445 3.609290 4.202738 5.741163 6.734054 6.754279 7.610863 7.622750 2.991965 4.662719 0.000000 2.760173 6.164936 2.161001 2.763631 4.197506 1.119252 2.717223 3.380598 2.174387 3.275915 5.094154 5.177191 3.979642 4.118176 5.381141 5.074321 5.179323 5.595771 4.962084 6.500950 5.786392 7.145629 6.833361 2.523355 4.281894 1.796041 0.000000 2.784885 5.674428 2.165373 2.805356 3.318610 2.734227 1.120794 4.231168 3.308297 2.181120 4.201028 4.523945 5.111910 5.043253 4.714638 6.457536 6.399965 7.014260 4.003225 6.084848 4.951600 6.744927 6.265816 2.651480 2.757851 3.744766 2.545790 0.000000 3.419530 4.970032 2.136289 2.770539 2.578431 3.394371 1.104028 4.158530 3.847610 2.147839 2.870223 4.028747 5.321753 4.648553 4.695445 6.592458 6.058702 6.908620 4.374244 6.109112 5.594188 7.033086 6.818210 3.209024 2.024373 4.236872 3.744267 1.801889 0.000000 2.062731 8.037278 3.451057 4.644134 5.977086 2.186380 3.847225 4.969061 1.102454 3.324098 6.369070 7.200712 5.783848 5.038920 7.681835 6.554525 5.901671 6.612072 7.340137 8.841214 8.226450 9.585062 9.309495 4.816578 6.101162 2.540154 2.482714 4.094368 4.880775 0.000000 2.122874 7.227047 2.761922 4.119459 5.185353 2.176722 3.280464 4.419480 1.111584 2.674295 5.170670 6.548959 5.558868 4.130814 7.350280 6.311895 5.092742 6.116795 7.234247 8.568651 8.349576 9.524625 9.429835 4.693255 5.416775 2.486460 3.097226 3.998674 4.066158 1.809500 0.000000 2.120521 6.828095 2.751265 4.140479 4.522323 3.267166 2.173136 5.077343 2.672347 1.112039 4.321004 6.061189 6.392332 5.026176 6.890942 7.436850 6.296242 7.400710 6.629496 8.267394 7.808103 9.236830 9.037646 4.754591 4.346284 4.070538 3.970584 3.097420 2.450516 3.662443 2.468441 0.000000 2.060492 7.441664 3.443923 4.683038 5.009136 3.834685 2.188090 5.930710 3.326144 1.102761 5.216060 6.458929 7.080742 6.253597 6.945766 8.295719 7.597557 8.526868 6.327383 8.358848 7.296658 9.113033 8.646643 4.924190 4.461239 4.877692 4.060852 2.483036 2.517490 4.109814 3.664095 1.809744 0.000000 6.233057 2.546037 3.556612 2.962750 2.184106 4.804842 4.305486 2.962352 5.728967 5.327143 1.101318 2.734860 3.999001 2.779895 4.233199 4.701186 3.717847 4.587355 5.080457 5.129324 6.463695 6.499475 7.074237 3.941716 3.085783 4.763695 5.505220 5.052150 3.861066 6.699186 5.452271 5.009411 6.102462 0.000000 6.363049 2.921939 4.001261 3.563045 2.185489 5.466492 4.125542 4.209421 6.267578 5.159958 1.104484 2.835367 5.229208 4.355035 4.148761 6.167334 5.444519 6.263275 4.752128 5.192132 6.116867 6.464022 6.860850 4.347649 2.459610 5.755506 6.032434 4.783939 3.289834 7.327297 6.097920 4.907714 5.652804 1.775935 0.000000 4.829231 3.860307 2.639305 2.788583 2.186833 4.033227 2.951148 3.447090 4.626404 3.737142 1.103198 3.498734 4.763636 3.344975 4.792130 5.718123 4.600243 5.654872 5.173493 5.997464 6.576712 7.240574 7.491963 3.791983 2.578001 4.345241 4.797263 3.886090 2.392780 5.697815 4.341229 3.337934 4.437176 1.793496 1.799507 0.000000 6.470441 3.763605 4.007235 2.747562 3.597106 4.145705 5.063550 2.178530 5.669891 6.363573 4.732918 3.229279 1.097398 3.435476 3.165581 2.175717 3.915176 3.440079 3.671479 3.535347 4.400080 4.281094 4.667634 2.345472 4.266853 3.776183 3.979673 4.968671 5.423653 6.097095 6.092867 6.758315 7.177960 4.605322 5.554441 5.259248 0.000000 4.947493 4.449629 2.687396 2.767567 3.372549 3.242704 3.981740 2.170355 3.968186 4.587530 2.953356 4.293600 3.427880 1.095108 5.508822 3.917471 2.182355 3.446461 6.077204 6.455814 7.382647 7.692562 8.103024 3.800820 4.244149 2.827435 4.201235 4.824095 4.166302 4.755674 3.514440 4.216081 5.630074 2.556858 3.995499 2.677499 4.335040 0.000000 8.203493 4.952284 5.809228 4.728870 5.518964 5.723305 7.123824 3.449766 7.087723 8.247997 6.207400 5.009748 2.176849 3.918448 5.203832 1.095879 3.438346 2.179781 6.016594 5.096747 6.641004 5.813646 6.550250 4.685802 6.419040 4.931636 5.778281 7.227111 7.495447 7.349445 7.275660 8.438772 9.196030 5.654959 7.051372 6.732346 2.500296 5.013274 0.000000 7.074133 5.489848 4.998086 4.746711 5.378477 5.116756 6.408185 3.447950 5.825665 6.977707 4.983619 5.755827 3.913899 2.174707 6.890457 3.437202 1.096094 2.179765 7.731545 7.430937 8.911373 8.645890 9.323907 5.567643 6.409021 4.257764 5.944546 7.138383 6.648619 6.291452 5.312975 6.586538 8.054557 4.154149 5.899618 4.982166 5.011250 2.512155 4.346373 0.000000 8.460754 5.708510 6.192690 5.474910 6.211298 6.114897 7.658063 3.943082 7.161474 8.504536 6.313407 6.046162 3.443074 3.444902 6.777698 2.181287 2.183168 1.095877 7.714721 6.887913 8.620653 7.882536 8.697377 5.902767 7.266313 5.134365 6.579898 8.097538 7.985126 7.441386 6.973076 8.381511 9.564376 5.484333 7.198434 6.635202 4.345876 4.353733 2.514743 2.514441 0.000000 5.721450 4.065774 3.842805 3.050453 2.730781 4.702526 3.564612 4.296345 5.876655 5.022197 4.160811 2.828276 4.590597 5.530955 2.191829 5.963902 6.713785 6.902754 1.095189 3.448040 2.165627 3.922216 3.433971 2.407475 2.094491 5.276176 4.340914 2.994827 3.429293 6.610304 6.482252 5.690176 5.267159 4.892992 4.422344 4.613841 4.010204 5.735633 6.459282 7.659702 7.950098 0.000000 9.033672 2.442772 6.275262 4.799455 4.184653 7.120304 6.862414 4.730582 8.585598 8.378209 5.063096 2.661351 4.191705 5.701481 2.162628 4.770463 6.141850 5.732901 3.429422 1.095110 3.918420 2.188651 3.448693 4.593947 4.640102 7.021904 7.054009 6.775300 6.604253 9.285447 8.875542 8.664195 8.955481 4.930711 5.183602 6.089309 3.753434 6.379315 4.821610 7.062420 6.420136 4.340606 0.000000 7.514910 5.825258 6.059797 5.239237 5.120528 6.560157 5.752608 6.232215 7.733021 7.066390 6.580895 4.753809 6.055038 7.602694 3.450664 7.288661 8.617618 8.486450 2.175801 3.919098 1.095487 3.442110 2.178988 4.303177 4.563797 7.076995 5.867353 4.896406 5.765970 8.244424 8.522031 7.899984 7.147746 7.216171 6.763122 7.097023 5.134815 7.988115 7.450064 9.651641 9.440097 2.487579 5.013835 0.000000 10.284578 4.863057 7.855185 6.440229 6.049857 8.482822 8.237551 6.562057 9.969738 9.765472 7.216397 4.682910 5.776052 7.753444 3.451142 6.365325 8.204366 7.585573 3.922747 2.173760 3.441844 1.095488 2.181219 5.834151 6.187417 8.478663 8.099129 7.823529 8.093930 10.530216 10.482404 10.278189 10.198455 7.273378 7.315594 8.164657 4.949522 8.490174 6.095591 9.210816 8.211795 5.017689 2.526697 4.347907 0.000000 9.646866 6.134675 7.764763 6.605517 6.395683 8.248741 7.794035 7.160044 9.608426 9.224524 7.800835 5.447073 6.550827 8.528353 3.939385 7.465212 9.250744 8.783013 3.441896 3.439649 2.180052 2.183157 1.095799 5.718259 6.153513 8.497663 7.605785 7.080617 7.759910 10.081748 10.328855 9.958206 9.449401 8.169542 7.930314 8.557055 5.535765 9.142598 7.303083 10.318307 9.561623 4.335617 4.358363 2.510324 2.514429 0.000000 0.3227985 0.1947949 0.1498370 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 15185 LenP2D= 47916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.410905116853 -979.538335641310 -0.127430524457 -979.672825993238 -0.134490351928 -978.184741115300 1.488084877938 -979.578226034728 -1.393484919428 -979.767583587935 -0.189357553207 -979.773312760091 -0.005729172156 -979.774029050604 -0.000716290513 -979.774162757284 -0.000133706680 -979.774373209788 -0.000210452504 -979.774377261469 -0.000004051681 -979.774375276927 0.000001984542 -979.774379767854 -0.000004490927 -979.774379942814 -0.000000174960 -979.774379945161 -0.000000002346 -979.774379945346 -0.000000000186 -979.774379945388 -0.000000000042 -979.774379945381 0.000000000007 -979.774379945 18 9.756550384506e+02 -6.182297322997e+03 2.276047230994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.37832142e-01 3.40410286e-01 -7.53412938e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005530195 0.016131609 -0.010639134 0.014010496 -0.061334141 0.045514686 0.011482901 0.004229955 -0.008280455 -0.006215593 0.006829451 -0.003719124 0.001130546 0.008073380 0.008296755 -0.009147558 -0.009656771 0.005959087 -0.005788104 -0.005227629 0.013139976 0.006075677 0.011306511 -0.002569862 -0.000097856 -0.001516849 -0.010038921 0.006220708 0.008131781 0.000381505 -0.006187054 -0.003765591 0.004429035 -0.010631717 0.057862120 -0.040993418 0.003700555 0.000920251 -0.002088373 -0.006133814 0.003123948 0.007007159 -0.005768094 -0.004436783 0.006956455 0.005976569 -0.005838655 -0.006064948 -0.007467260 -0.003025673 0.004431716 -0.001584226 -0.010160545 -0.002501837 -0.004464644 0.007254518 0.000602202 0.003176363 -0.010187476 0.001083340 0.002009046 0.010256959 -0.001298591 0.004132750 -0.008932781 -0.003047332 0.007523701 0.004182766 -0.008138523 -0.004767807 -0.001548165 0.003356574 0.000669314 -0.008592388 -0.003606517 0.001093101 0.004989480 0.001753799 0.003317036 0.003304835 -0.000444355 0.001421118 -0.000260747 -0.004521569 -0.004665543 0.001489493 -0.003571176 -0.000690363 -0.007447080 -0.000250211 -0.001270978 -0.006276023 0.001745947 0.001637020 -0.002414402 0.006093310 0.003456866 -0.001032857 0.006473014 0.001003926 -0.001080840 -0.000425865 0.003670706 0.001795649 0.004217072 -0.003055353 0.003378166 -0.000917435 0.002365809 0.003044493 -0.002371985 -0.001109213 0.001773149 0.000042450 0.002804908 -0.002694131 -0.003433969 -0.004003176 -0.002158042 0.001965851 -0.001203195 -0.005154513 -0.001396091 -0.001896144 0.003127002 0.001699894 -0.001172286 -0.001076899 0.001224223 0.001006944 0.004432446 -0.000775335 0.002183299 -0.003027864 -0.002314594 0.002780810 0.001208886 -0.002964430 0.061334141 0.010310084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.788469792635 -979.788592675898 -0.000122883263 -979.788590881727 0.000001794171 -979.788594779330 -0.000003897603 -979.789082859874 -0.000488080543 -979.789088770766 -0.000005910892 -979.789087447428 0.000001323338 -979.789088998773 -0.000001551345 -979.789089039769 -0.000000040996 -979.789089043059 -0.000000003290 -979.789089043559 -0.000000000500 -979.789089043603 -0.000000000045 -979.789089043663 -0.000000000060 -979.789089044 13 9.747555455307e+02 -6.123425869314e+03 2.247211531590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759368 -18.752721 -14.001902 -9.987857 -9.945259 -9.942430 -9.939288 -9.927610 -9.927135 -9.925954 -9.925020 -9.922672 -9.920401 -9.920265 -9.918792 -9.917047 -9.912215 -9.904675 -9.904236 -9.903748 -9.902971 -9.899501 -9.876498 -0.948487 -0.934038 -0.848376 -0.791617 -0.774842 -0.731847 -0.702517 -0.698560 -0.689852 -0.678353 -0.671498 -0.640602 -0.604783 -0.588397 -0.581674 -0.562453 -0.546002 -0.543338 -0.523228 -0.504413 -0.493279 -0.472856 -0.454915 -0.447918 -0.431735 -0.425997 -0.423396 -0.417246 -0.414930 -0.406593 -0.400586 -0.398209 -0.388290 -0.385409 -0.376759 -0.370783 -0.367542 -0.359270 -0.352659 -0.351173 -0.347209 -0.332928 -0.324605 -0.321903 -0.319672 -0.316760 -0.314373 -0.312582 -0.305159 -0.300168 -0.294643 -0.280761 -0.258560 -0.243087 -0.239219 -0.223613 -0.219230 -0.204720 -0.201644 -0.177683 -0.098010 -0.052655 -0.038745 -0.035463 -0.013983 0.053340 0.055050 0.078168 0.084803 0.088347 0.092381 0.098358 0.102002 0.105950 0.114063 0.116999 0.119011 0.123431 0.128941 0.131076 0.133990 0.136179 0.144824 0.147124 0.148583 0.155369 0.159652 0.163792 0.168929 0.177221 0.177942 0.180265 0.183591 0.190081 0.193991 0.198391 0.202895 0.205588 0.210945 0.213063 0.219480 0.222293 0.226904 0.236981 0.241467 0.255050 0.256035 0.264815 0.266422 0.270916 0.276590 0.286129 0.286840 0.294540 0.303279 0.306945 0.311104 0.315191 0.320723 0.331112 0.333210 0.336559 0.342929 0.352960 0.355649 0.357309 0.358806 0.363839 0.368261 0.372649 0.374912 0.382705 0.386306 0.389265 0.390746 0.399124 0.402068 0.404291 0.407176 0.415215 0.420303 0.423283 0.426449 0.433689 0.444912 0.446611 0.460659 0.472526 0.479562 0.487064 0.492812 0.505584 0.506347 0.517835 0.527677 0.541489 0.548108 0.565885 0.571792 0.593711 0.596596 0.602881 0.610750 0.615512 0.628226 0.639290 0.644017 0.656071 0.665448 0.677341 0.682926 0.698339 0.718534 0.731748 0.742699 0.756245 0.791972 0.797432 0.818732 0.832196 0.856182 0.869743 0.889448 0.895226 0.897886 0.903185 0.911979 0.920679 0.944204 0.945341 0.953845 0.961279 0.971925 0.983640 1.005594 1.025538 1.033273 1.048349 1.056149 1.074532 1.078172 1.099756 1.112307 1.116923 1.119334 1.127803 1.132595 1.145614 1.160203 1.173436 1.179640 1.185564 1.206235 1.210179 1.214449 1.237317 1.259025 1.274068 1.300156 1.326403 1.339804 1.374865 1.395882 1.419145 1.487236 1.522513 1.530992 1.624722 1.713749 1.739949 22.311506 22.358246 22.479499 22.513106 22.540685 22.556550 22.559994 22.565369 22.591853 22.602952 22.626104 22.651905 22.657534 22.672181 22.678541 22.690231 22.704671 22.721156 22.766331 22.791791 31.563648 41.524812 41.567346 29.118196 29.116580 22.048931 15.954960 15.958096 15.958213 15.958248 15.956935 15.953185 15.954369 15.955966 15.955497 15.955599 15.956761 15.956205 15.954273 15.954224 15.955617 15.955932 15.955789 15.954404 15.954069 15.956037 2.612775 2.389716 1.776852 1.509696 1.505396 1.509110 1.498614 1.620141 1.617034 1.566121 1.607103 1.646652 1.478795 1.543540 1.644551 1.462972 1.494145 1.454372 1.491656 1.360463 1.187587 1.098768 1.341502 1.107330 1.280601 1.161445 1.351643 1.164789 1.403031 1.352637 1.296575 1.362340 1.267720 1.290890 1.468903 1.219569 1.517170 1.452514 1.468808 1.214134 1.253049 1.401130 1.137232 1.241185 1.296573 1.302303 1.296666 1.425569 1.445798 1.391998 1.356486 1.488051 2.033096 1.175749 1.313996 1.143031 1.228930 2.229292 2.328210 1.693681 1.757054 1.382896 1.429316 1.388413 1.736964 1.910847 1.223976 1.212017 1.321618 1.373558 1.558250 1.313510 1.405679 1.356163 1.351800 1.239434 1.224025 1.213266 1.180815 1.196565 1.184796 1.224669 1.318578 1.515033 1.244001 1.540877 1.384020 1.346783 1.394165 1.285397 1.602581 1.424806 1.448427 1.427879 1.473530 1.257938 1.525051 1.337170 1.425257 1.531557 1.414513 1.296075 1.265149 1.322623 1.231291 1.478305 1.491659 1.239838 1.408274 1.418576 1.289237 1.631754 1.628160 1.366064 1.374376 1.475510 1.860724 1.749165 1.732817 1.422252 1.719099 1.875312 1.799668 1.916708 1.647584 1.940270 1.596306 1.875483 1.799424 1.869145 1.710738 1.841536 1.943919 1.775512 1.851183 1.882057 1.889620 1.908467 2.066066 2.198744 2.125188 1.866492 1.942124 1.999282 2.116151 1.899649 2.054611 1.700032 2.322941 2.051986 1.947763 2.192804 2.144747 2.212682 2.020524 2.237808 1.831620 2.012727 2.338772 2.072297 1.987591 2.259849 3.225489 2.419624 2.519349 2.505347 1.913518 2.088118 2.188063 1.828581 2.350770 2.498592 2.707740 2.368665 2.584974 2.420799 2.637481 2.556565 2.331889 2.523997 2.666205 2.578454 2.769573 2.834389 2.892700 2.914051 2.867801 2.945442 2.858003 2.923057 2.942776 2.875391 2.962998 2.901163 2.977307 2.869791 2.927776 2.979412 3.014997 2.930516 2.830954 2.716532 2.631137 2.695582 2.696504 2.712103 2.736293 2.827950 2.664299 2.757530 2.672773 2.888924 2.759097 2.705557 2.797361 2.765627 2.874359 2.819988 2.844035 2.830426 2.800887 2.985774 2.932341 2.910242 2.922280 2.951713 3.034994 3.964088 5.180903 5.190885 57.409819 57.405816 57.406232 57.412595 57.406123 57.409611 57.411088 57.407292 57.402579 57.376203 57.402190 57.398295 57.393487 57.396694 57.392293 57.385382 57.395058 57.402028 57.381237 57.383943 80.070950 105.847279 105.842138 9.747555455307D+02 PT9312.200S 2018-04-14T00:35:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C C C C C C C 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85935 0.95018 0.90105 1.26080 1.05179 1.08911 0.42355 0.28783 0.28436 1.13254 0.85912 0.97629 0.87288 1.27634 1.03721 1.05017 0.41696 0.24523 0.33029 1.15944 0.83079 0.82742 0.80978 1.00479 0.93954 1.05078 0.19456 0.11884 0.20663 1.17439 0.81387 0.72292 0.67807 0.82590 0.85976 0.89307 0.06413 0.04913 0.11455 1.17431 0.81391 0.71883 0.65022 0.85985 0.90568 0.86000 0.10943 0.14061 0.00984 1.17431 0.81415 0.73182 0.62516 0.87352 0.95059 0.81849 0.08252 0.16606 0.10940 1.17431 0.81416 0.73208 0.61861 0.89993 0.80455 0.93735 0.12029 0.06034 0.18948 1.17439 0.81387 0.75222 0.42025 0.86590 0.88343 0.83690 -0.05243 -0.13816 0.00179 1.17440 0.81413 0.74389 0.61826 0.90704 0.73160 0.94945 0.12925 0.06955 0.19635 1.17440 0.81412 0.74228 0.62547 0.85594 0.95604 0.77641 0.10361 0.18740 0.10152 1.17420 0.81428 0.72071 0.72258 0.90946 0.94126 0.86869 0.19752 0.23983 0.16638 1.17464 0.81361 0.78708 0.40916 0.88222 0.80845 0.75973 0.06739 0.08271 0.11300 1.17438 0.81400 0.75168 0.56345 0.86834 0.90999 0.83653 0.21207 0.11115 0.20083 1.17437 0.81398 0.75151 0.55137 0.86763 0.91283 0.83604 0.19202 0.02725 0.23223 1.17438 0.81381 0.75272 0.47424 0.87368 0.90176 0.82477 -0.02312 -0.19793 0.10658 1.17441 0.81413 0.75497 0.52578 0.86080 0.90515 0.83869 0.11289 0.04906 0.18902 1.17441 0.81411 0.75373 0.53601 0.86960 0.90712 0.82932 0.17590 0.04185 0.14457 1.17442 0.81416 0.75503 0.54240 0.85398 0.92115 0.82694 0.08375 0.14867 0.12226 1.17439 0.81396 0.75315 0.56557 0.88780 0.90935 0.81032 0.15132 0.12878 0.16856 1.17440 0.81399 0.75541 0.55979 0.86071 0.93507 0.80736 0.07741 0.20727 0.16232 1.17440 0.81410 0.75377 0.53304 0.86942 0.92018 0.81785 0.03671 0.14929 0.18413 1.17441 0.81413 0.75454 0.53754 0.88697 0.90530 0.81386 0.14633 0.05382 0.14812 1.17445 0.81413 0.75873 0.53797 0.88256 0.89604 0.81420 0.14653 0.00588 0.19822 0.51551 0.24317 0.51666 0.25413 0.51236 0.24515 0.50962 0.29474 0.50955 0.29893 0.51678 0.25960 0.51559 0.26810 0.51194 0.29459 0.51167 0.29788 0.51575 0.26965 0.50827 0.22190 0.51019 0.26971 0.50991 0.26422 0.51604 0.24497 0.51409 0.22205 0.51631 0.25892 0.51640 0.25913 0.51598 0.25690 0.51757 0.24825 0.50949 0.21013 0.51556 0.25290 0.51528 0.25065 0.51524 0.25038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.240433 -0.197030 -0.142563 -0.195793 -0.242674 -0.346022 -0.351095 0.441842 -0.333938 -0.337198 -0.754937 0.102011 -0.442425 -0.359223 0.299121 -0.224906 -0.246610 -0.242766 -0.363192 -0.353739 -0.252903 -0.235023 -0.228696 0.241314 0.229219 0.242483 0.195641 0.191525 0.223627 0.216307 0.193473 0.190448 0.214596 0.269822 0.220101 0.225876 0.238993 0.263864 0.224768 0.224472 0.227115 0.234183 0.280376 0.231540 0.234074 0.234373 0.00000 5.37215054e-01 4.13836513e-01 -6.85194338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3655 1.0519 -1.7416 2.4503 -130.1626 -136.8212 -138.2811 12.1089 -12.3025 9.5573 4.9257 -1.7329 -3.1928 12.1089 -12.3025 9.5573 84.9811 -62.4833 -15.2117 39.8249 -53.9962 -32.8557 -0.7683 10.2497 -3.9023 -7.9237 -5471.1130 -3330.1594 -1252.8743 402.9377 -147.7655 529.7047 89.9996 73.4099 -44.5306 -1626.3934 -1126.2420 -770.2913 -28.1101 -87.2616 102.0946 0 -979.789089 4.885E-9 1.235E-5 3.6621485,-1.2883983,-2.3737502,9.0026877,-9.1465859,7.1056195 C01 [X(C20H23N1O2)] 0.5372151 0.4138365 -0.6851943 @ -0.000001930 0.000012651 0.000004071 -0.000013383 0.000003691 -0.000006340 -0.000011391 0.000010635 0.000038158 -0.000004673 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-0.000004469 -0.000003577 0.000003152 -0.000001665 -0.000003860 0.000010262 0.000001489 -0.000001433 0.000002672 0.000006287 0.000012242 0.000014656 -0.000003705 -0.000015711 -0.000010885 0.000003928 0.000003584 0.000000898 -0.000000421 0.000003156 0.000008073 -0.000011843 -0.000003834 -0.000028273 -0.000002881 0.000000273 0.000000134 0.000000230 0.000003254 -0.000001900 0.000000962 0.000003351 -0.000001246 -0.000014586 0.000002938 -0.000002828 -0.000004908 0.000005665 -0.000003497 0.000000006 0.000000729 0.000003233 -0.000002196 -0.000000598 -0.000001361 -0.000002350 -0.000000725 0.000001069 286.2194999999998 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000288940 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12004.inp" -scrdir="/scratch/" chk=000288940-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288940 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000469 0.000097 0.065711 0.025489 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.882596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.6697415945 276 644 276 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.626531 0.000000 2.930404 4.750107 0.000000 4.342191 3.454914 1.497931 0.000000 5.271702 2.443084 2.543857 1.585362 0.000000 2.482917 5.880463 1.493631 2.466285 3.877210 0.000000 2.492764 5.393276 1.488154 2.508739 2.956387 2.425663 0.000000 5.227249 3.446924 2.494528 1.532300 2.577474 2.940663 3.849274 0.000000 1.472931 7.174578 2.489371 3.825323 5.032695 1.534288 2.864861 4.313501 0.000000 1.468787 6.789855 2.482816 3.852097 4.373660 2.851238 1.538452 4.970983 2.394439 0.000000 5.604870 2.784753 3.051739 2.615197 1.539899 4.469354 3.473279 3.179085 5.337464 4.550909 0.000000 6.676056 1.264933 3.890414 2.561456 1.542052 5.025139 4.386356 3.013050 6.346219 5.862196 2.539030 0.000000 6.275282 3.647266 3.702416 2.552872 3.478419 3.857346 4.970292 1.416585 5.317072 6.163198 4.310489 3.324147 0.000000 5.452169 4.055263 2.967334 2.573670 3.353039 3.348840 4.391499 1.418476 4.376721 5.210772 3.300480 3.943999 2.439371 0.000000 7.165290 2.401534 4.616849 3.263593 2.637844 5.539753 4.930579 3.831939 6.937494 6.468541 3.931199 1.509177 3.725372 5.032396 0.000000 7.331467 4.379065 4.869339 3.859342 4.691954 4.865782 6.237079 2.460733 6.204159 7.317982 5.264848 4.399312 1.413272 2.822591 4.850456 0.000000 6.635330 4.725265 4.332186 3.870083 4.598097 4.468100 5.782479 2.458052 5.414051 6.531295 4.473489 4.884705 2.817818 1.411469 5.914513 2.442752 0.000000 7.493911 4.870159 5.128319 4.379087 5.156291 5.126310 6.583618 2.847207 6.251332 7.481430 5.336286 5.079693 2.448733 2.451410 5.842363 1.413179 1.414875 0.000000 6.652790 3.699238 4.537045 3.451001 3.071268 5.342259 4.513026 4.399562 6.650196 6.011757 4.526130 2.581650 4.390968 5.702258 1.421775 5.667776 6.734916 6.725726 0.000000 8.491213 2.810963 5.891950 4.456450 3.911264 6.702062 6.323227 4.669940 8.162419 7.859739 5.044059 2.509425 4.183842 5.823271 1.422190 5.012826 6.446482 6.099281 2.448093 0.000000 7.597307 4.854747 5.748572 4.713413 4.480328 6.358495 5.649384 5.563852 7.653333 7.080795 5.935254 3.866622 5.308208 6.928005 2.460033 6.492907 7.873074 7.690489 1.411943 2.823634 0.000000 9.246640 4.215665 6.864923 5.488680 5.091042 7.532615 7.176344 5.774813 8.994227 8.702343 6.337187 3.817263 5.132058 7.022613 2.460178 5.923058 7.621772 7.142476 2.827258 1.408205 2.448792 0.000000 8.851233 5.064853 6.806950 5.598392 5.324219 7.384767 6.891989 6.162043 8.770032 8.363630 6.716433 4.351409 5.631628 7.511684 2.843586 6.606618 8.269193 7.877365 2.449352 2.446445 1.414112 1.416429 0.000000 4.552340 3.823567 2.149430 1.120330 2.183088 2.704102 2.817122 2.151018 4.149501 4.221033 3.536526 2.745334 2.603605 3.444863 2.882182 4.009865 4.598580 4.829402 2.751152 4.044369 3.846906 4.852947 4.774629 0.000000 5.072180 3.197873 2.772061 2.175773 1.108436 4.119251 2.596130 3.496140 5.142217 4.042750 2.171468 2.139783 4.343731 4.335730 2.763127 5.646125 5.638321 6.197180 2.727773 4.156153 4.092447 5.155050 5.132630 2.430175 0.000000 3.427759 5.822293 2.129033 2.667438 4.172537 1.103221 3.386360 2.510842 2.165867 3.845609 4.681122 5.134648 3.291907 2.717998 5.720060 4.064444 3.609289 4.202738 5.741163 6.734054 6.754279 7.610863 7.622749 2.991965 4.662719 0.000000 2.760174 6.164936 2.161002 2.763631 4.197507 1.119253 2.717222 3.380598 2.174387 3.275915 5.094154 5.177192 3.979643 4.118177 5.381141 5.074321 5.179324 5.595771 4.962084 6.500950 5.786392 7.145629 6.833360 2.523355 4.281894 1.796041 0.000000 2.784885 5.674428 2.165372 2.805355 3.318611 2.734226 1.120794 4.231167 3.308296 2.181120 4.201028 4.523946 5.111909 5.043253 4.714638 6.457535 6.399965 7.014261 4.003225 6.084848 4.951600 6.744927 6.265816 2.651480 2.757851 3.744766 2.545789 0.000000 3.419530 4.970032 2.136288 2.770539 2.578431 3.394370 1.104028 4.158529 3.847610 2.147838 2.870222 4.028748 5.321752 4.648552 4.695445 6.592457 6.058702 6.908620 4.374244 6.109112 5.594188 7.033086 6.818210 3.209024 2.024373 4.236871 3.744267 1.801890 0.000000 2.062730 8.037277 3.451056 4.644134 5.977086 2.186380 3.847224 4.969060 1.102454 3.324098 6.369069 7.200712 5.783848 5.038920 7.681835 6.554525 5.901671 6.612073 7.340137 8.841213 8.226450 9.585061 9.309495 4.816578 6.101162 2.540154 2.482714 4.094367 4.880774 0.000000 2.122873 7.227047 2.761922 4.119459 5.185354 2.176722 3.280463 4.419480 1.111584 2.674295 5.170670 6.548960 5.558868 4.130814 7.350280 6.311895 5.092742 6.116795 7.234247 8.568651 8.349576 9.524625 9.429835 4.693255 5.416776 2.486460 3.097226 3.998674 4.066158 1.809499 0.000000 2.120521 6.828095 2.751265 4.140479 4.522323 3.267165 2.173136 5.077343 2.672347 1.112039 4.321004 6.061190 6.392332 5.026176 6.890942 7.436850 6.296242 7.400711 6.629496 8.267394 7.808103 9.236830 9.037645 4.754592 4.346284 4.070538 3.970584 3.097420 2.450515 3.662443 2.468441 0.000000 2.060492 7.441663 3.443923 4.683038 5.009136 3.834684 2.188090 5.930710 3.326144 1.102761 5.216059 6.458930 7.080742 6.253597 6.945766 8.295718 7.597557 8.526868 6.327383 8.358848 7.296658 9.113033 8.646642 4.924190 4.461239 4.877692 4.060852 2.483036 2.517489 4.109813 3.664095 1.809744 0.000000 6.233057 2.546037 3.556612 2.962751 2.184107 4.804842 4.305487 2.962352 5.728967 5.327142 1.101318 2.734860 3.999000 2.779895 4.233199 4.701186 3.717847 4.587355 5.080458 5.129324 6.463695 6.499476 7.074237 3.941716 3.085783 4.763694 5.505221 5.052151 3.861066 6.699186 5.452271 5.009411 6.102462 0.000000 6.363049 2.921939 4.001261 3.563045 2.185489 5.466492 4.125543 4.209421 6.267578 5.159957 1.104484 2.835367 5.229208 4.355036 4.148760 6.167333 5.444519 6.263276 4.752128 5.192131 6.116867 6.464022 6.860850 4.347649 2.459610 5.755506 6.032435 4.783939 3.289834 7.327297 6.097920 4.907715 5.652804 1.775935 0.000000 4.829231 3.860307 2.639305 2.788583 2.186833 4.033226 2.951148 3.447090 4.626404 3.737141 1.103198 3.498734 4.763635 3.344975 4.792129 5.718123 4.600243 5.654873 5.173493 5.997463 6.576712 7.240574 7.491962 3.791982 2.578000 4.345240 4.797263 3.886089 2.392779 5.697814 4.341229 3.337934 4.437175 1.793496 1.799507 0.000000 6.470442 3.763604 4.007235 2.747562 3.597107 4.145706 5.063550 2.178531 5.669891 6.363573 4.732919 3.229280 1.097399 3.435477 3.165581 2.175717 3.915176 3.440080 3.671479 3.535347 4.400080 4.281094 4.667633 2.345472 4.266853 3.776183 3.979673 4.968671 5.423653 6.097095 6.092868 6.758316 7.177960 4.605322 5.554441 5.259248 0.000000 4.947493 4.449629 2.687396 2.767567 3.372549 3.242704 3.981739 2.170355 3.968186 4.587530 2.953356 4.293600 3.427879 1.095108 5.508821 3.917471 2.182355 3.446462 6.077204 6.455814 7.382647 7.692562 8.103023 3.800820 4.244148 2.827434 4.201235 4.824095 4.166301 4.755674 3.514441 4.216081 5.630074 2.556857 3.995498 2.677499 4.335041 0.000000 8.203492 4.952282 5.809227 4.728870 5.518964 5.723305 7.123824 3.449765 7.087722 8.247996 6.207400 5.009747 2.176849 3.918447 5.203831 1.095879 3.438346 2.179780 6.016593 5.096746 6.641003 5.813645 6.550249 4.685801 6.419039 4.931636 5.778280 7.227111 7.495446 7.349445 7.275660 8.438772 9.196029 5.654958 7.051372 6.732345 2.500296 5.013274 0.000000 7.074134 5.489847 4.998087 4.746711 5.378478 5.116757 6.408185 3.447950 5.825665 6.977707 4.983619 5.755827 3.913898 2.174707 6.890456 3.437203 1.096094 2.179765 7.731546 7.430936 8.911373 8.645890 9.323906 5.567643 6.409021 4.257764 5.944547 7.138383 6.648619 6.291453 5.312975 6.586539 8.054557 4.154148 5.899618 4.982167 5.011250 2.512156 4.346372 0.000000 8.460754 5.708510 6.192690 5.474910 6.211298 6.114897 7.658063 3.943082 7.161473 8.504536 6.313407 6.046162 3.443074 3.444902 6.777698 2.181287 2.183168 1.095876 7.714721 6.887912 8.620653 7.882536 8.697376 5.902767 7.266312 5.134364 6.579898 8.097537 7.985125 7.441386 6.973076 8.381511 9.564376 5.484332 7.198434 6.635202 4.345876 4.353733 2.514742 2.514441 0.000000 5.721451 4.065774 3.842805 3.050453 2.730780 4.702526 3.564612 4.296345 5.876655 5.022197 4.160811 2.828277 4.590597 5.530955 2.191828 5.963901 6.713784 6.902754 1.095189 3.448040 2.165627 3.922216 3.433971 2.407475 2.094491 5.276176 4.340914 2.994827 3.429294 6.610303 6.482252 5.690177 5.267159 4.892992 4.422344 4.613840 4.010204 5.735632 6.459281 7.659702 7.950097 0.000000 9.033671 2.442771 6.275262 4.799454 4.184653 7.120304 6.862414 4.730582 8.585597 8.378208 5.063096 2.661350 4.191705 5.701481 2.162628 4.770462 6.141849 5.732901 3.429422 1.095110 3.918420 2.188652 3.448693 4.593946 4.640101 7.021903 7.054009 6.775300 6.604252 9.285446 8.875542 8.664194 8.955481 4.930710 5.183602 6.089308 3.753433 6.379314 4.821610 7.062419 6.420136 4.340606 0.000000 7.514911 5.825257 6.059797 5.239237 5.120528 6.560157 5.752608 6.232215 7.733021 7.066390 6.580895 4.753809 6.055038 7.602694 3.450663 7.288660 8.617617 8.486450 2.175800 3.919098 1.095487 3.442109 2.178988 4.303176 4.563797 7.076995 5.867352 4.896406 5.765970 8.244423 8.522031 7.899984 7.147746 7.216171 6.763122 7.097022 5.134814 7.988114 7.450063 9.651640 9.440097 2.487579 5.013835 0.000000 10.284579 4.863057 7.855185 6.440230 6.049857 8.482823 8.237551 6.562058 9.969739 9.765472 7.216398 4.682911 5.776053 7.753445 3.451143 6.365325 8.204367 7.585574 3.922747 2.173761 3.441844 1.095489 2.181219 5.834152 6.187417 8.478663 8.099130 7.823529 8.093930 10.530216 10.482405 10.278190 10.198455 7.273379 7.315594 8.164657 4.949522 8.490174 6.095591 9.210816 8.211795 5.017689 2.526698 4.347907 0.000000 9.646866 6.134676 7.764762 6.605517 6.395683 8.248741 7.794035 7.160044 9.608426 9.224524 7.800836 5.447073 6.550828 8.528354 3.939385 7.465212 9.250744 8.783014 3.441895 3.439649 2.180052 2.183157 1.095799 5.718259 6.153512 8.497663 7.605785 7.080617 7.759910 10.081748 10.328855 9.958206 9.449401 8.169543 7.930314 8.557055 5.535765 9.142597 7.303083 10.318307 9.561622 4.335617 4.358364 2.510324 2.514430 0.000000 C20H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:11,18,23,16,17,21,22,13,14,19,20,6,7,9,10,5,8,15,4,12,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,22.1/rA:46OO1NCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s6;s1s7;s5;s2s5;s8;s8;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227985 0.1947949 0.1498370 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 15185 LenP2D= 47916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 269 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.439073676452 -979.556930280433 -0.117856603981 -979.647567105324 -0.090636824891 -978.698392255593 0.949174849731 -979.685607427453 -0.987215171860 -979.783436544038 -0.097829116584 -979.787908716716 -0.004472172678 -979.788742533543 -0.000833816827 -979.788885015861 -0.000142482318 -979.788889417413 -0.000004401553 -979.789023327366 -0.000133909952 -979.789028805502 -0.000005478136 -979.789024819994 0.000003985508 -979.789029485811 -0.000004665817 -979.789029667337 -0.000000181526 -979.789029669444 -0.000000002107 -979.789029669550 -0.000000000106 -979.789029669552 -0.000000000003 -979.789029669586 -0.000000000034 -979.789029670 19 9.747558714496e+02 -6.123426585506e+03 2.247211942793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.23D+02 8.51D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.07D+02 1.65D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.72D-01 5.85D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.06D-04 6.07D-04. 87 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.35D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.73D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.08D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.757 0.567 239.493 33.514 11.437 176.153 409.918 -8.389 458.901 90.104 57.090 337.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8917.800S 2018-04-14T01:13:23.000+02:00 -18.75936 -18.75272 -14.00189 -9.98785 -9.94525 -9.94243 -9.93928 -9.92761 -9.92713 -9.92595 -9.92502 -9.92267 -9.92040 -9.92026 -9.91878 -9.91704 -9.91222 -9.90467 -9.90423 -9.90375 -9.90297 -9.89950 -9.87649 -0.94848 -0.93403 -0.84837 -0.79163 -0.77484 -0.73184 -0.70252 -0.69856 -0.68985 -0.67835 -0.67150 -0.64060 -0.60478 -0.58839 -0.58167 -0.56245 -0.54600 -0.54334 -0.52323 -0.50441 -0.49329 -0.47285 -0.45491 -0.44791 -0.43173 -0.42599 -0.42339 -0.41725 -0.41493 -0.40659 -0.40058 -0.39821 -0.38828 -0.38540 -0.37676 -0.37078 -0.36754 -0.35927 -0.35266 -0.35117 -0.34721 -0.33293 -0.32460 -0.32190 -0.31967 -0.31676 -0.31437 -0.31258 -0.30516 -0.30017 -0.29464 -0.28076 -0.25856 -0.24308 -0.23922 -0.22361 -0.21923 -0.20471 -0.20164 -0.17768 -0.09801 -0.05265 -0.03875 -0.03546 -0.01398 0.05334 0.05506 0.07817 0.08480 0.08835 0.09238 0.09836 0.10200 0.10595 0.11406 0.11700 0.11902 0.12344 0.12894 0.13107 0.13399 0.13618 0.14483 0.14713 0.14858 0.15537 0.15966 0.16380 0.16893 0.17722 0.17794 0.18027 0.18359 0.19008 0.19399 0.19841 0.20289 0.20559 0.21096 0.21306 0.21947 0.22229 0.22691 0.23697 0.24149 0.25504 0.25605 0.26480 0.26643 0.27096 0.27660 0.28613 0.28685 0.29453 0.30328 0.30696 0.31110 0.31519 0.32070 0.33113 0.33322 0.33657 0.34295 0.35296 0.35565 0.35731 0.35882 0.36385 0.36826 0.37265 0.37493 0.38272 0.38632 0.38927 0.39075 0.39913 0.40207 0.40430 0.40714 0.41522 0.42030 0.42329 0.42644 0.43367 0.44492 0.44660 0.46067 0.47253 0.47956 0.48708 0.49282 0.50559 0.50633 0.51783 0.52770 0.54149 0.54812 0.56587 0.57180 0.59369 0.59654 0.60288 0.61075 0.61551 0.62821 0.63929 0.64403 0.65603 0.66546 0.67738 0.68293 0.69838 0.71854 0.73175 0.74273 0.75624 0.79198 0.79744 0.81871 0.83221 0.85619 0.86975 0.88947 0.89522 0.89789 0.90318 0.91197 0.92068 0.94422 0.94535 0.95386 0.96127 0.97192 0.98365 1.00561 1.02555 1.03327 1.04835 1.05613 1.07455 1.07818 1.09976 1.11231 1.11692 1.11934 1.12781 1.13260 1.14560 1.16020 1.17343 1.17965 1.18557 1.20624 1.21020 1.21445 1.23733 1.25902 1.27405 1.30016 1.32641 1.33980 1.37487 1.39587 1.41915 1.48723 1.52250 1.53098 1.62468 1.71374 1.73992 22.31151 22.35825 22.47950 22.51311 22.54069 22.55655 22.55999 22.56537 22.59186 22.60295 22.62611 22.65190 22.65753 22.67218 22.67854 22.69024 22.70467 22.72116 22.76633 22.79179 31.56366 41.52482 41.56735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.240419 -0.196948 -0.142516 -0.195754 -0.242399 -0.346020 -0.350983 0.441557 -0.333940 -0.337278 -0.755066 0.101796 -0.442482 -0.358911 0.299215 -0.224882 -0.246541 -0.242756 -0.363131 -0.353790 -0.252966 -0.235031 -0.228717 0.241333 0.229179 0.242494 0.195612 0.191452 0.223591 0.216321 0.193443 0.190449 0.214607 0.269832 0.220117 0.225863 0.238993 0.263843 0.224766 0.224436 0.227112 0.234152 0.280343 0.231557 0.234089 0.234378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.240419 -0.196948 -0.142516 0.045578 -0.013220 0.092086 0.064061 0.441557 0.075824 0.067778 -0.039254 0.101796 -0.203488 -0.095068 0.299215 -0.000115 -0.022105 -0.015644 -0.128979 -0.073447 -0.021410 -0.000942 0.005661 0.00000 -4.37557888e-01 -5.20225710e-01 -6.83678421e-01 2.46756969e+02 5.66928584e-01 2.39492769e+02 3.35137446e+01 1.14368850e+01 1.76152979e+02 -4.4417 0.0005 0.0007 0.0008 3.0417 9.0346 20.6121 32.9730 48.4016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0632 32.7067 48.3310 50.1510 63.6560 70.7028 106.0046 109.3586 142.5787 160.8420 190.1718 195.8674 205.6136 235.5443 255.6740 265.6590 303.1733 313.2185 331.7610 346.1304 400.1091 404.9498 408.0509 411.7402 445.9922 466.8492 470.3533 513.1201 546.5428 599.7860 614.4400 617.4164 635.9725 646.5420 692.7506 702.4205 711.7369 741.1932 764.3622 785.9933 798.0712 811.7992 836.1192 845.3645 857.6951 860.6299 870.8995 922.0140 933.4653 941.3644 963.8258 983.7169 988.0735 989.5267 990.8501 996.4170 1001.9566 1009.3280 1026.2653 1026.7417 1027.7868 1042.1088 1053.7981 1074.9468 1077.7925 1084.9342 1089.6337 1103.4597 1112.7536 1119.9008 1151.1511 1171.1032 1173.6261 1184.9841 1187.1301 1190.5622 1193.5387 1219.7635 1243.0422 1255.8657 1266.9078 1291.2382 1300.1906 1307.4553 1320.1011 1336.1675 1342.3193 1348.0261 1354.3565 1373.7823 1378.1953 1385.1162 1389.0090 1392.4937 1434.7136 1442.1925 1444.1547 1450.0590 1452.6294 1462.7995 1466.9112 1476.1208 1481.7702 1483.4102 1568.8022 1593.4446 1595.6127 1610.5932 1613.5875 2845.4806 2851.7558 2872.0888 2950.7086 2956.2999 2983.9783 3000.3775 3046.5315 3060.3621 3078.5912 3084.0948 3091.9983 3111.1921 3115.0482 3124.2101 3128.1431 3137.2398 3137.7199 3148.7067 3150.3377 3158.0518 3162.9413 3168.8494 5.3451 4.6182 3.7636 4.1883 4.9697 3.3519 4.6598 6.0200 4.0386 4.1086 2.4596 2.0880 1.9674 2.2570 3.2924 3.1913 3.9773 2.8375 3.6990 5.6521 2.8003 2.0142 3.2677 3.2245 3.9867 3.5254 4.1813 4.2238 3.6638 2.6809 6.4036 5.9681 3.4700 4.4209 3.3102 1.8107 1.5588 3.4668 2.1048 2.6190 3.5921 3.5213 3.1777 1.6002 1.2588 1.2733 2.7210 2.1882 1.6384 1.4358 3.4634 1.4112 1.3845 6.1821 5.5931 1.6181 2.0719 1.3531 2.1959 2.2255 2.0709 1.6471 1.9839 1.6245 1.7147 3.5348 1.7195 2.2153 2.7165 2.8207 4.0387 1.0668 1.0619 1.3007 1.2044 1.5974 1.1240 2.0356 1.6195 1.2793 1.2692 1.2501 1.2599 1.5094 1.2789 1.2822 1.3298 1.3465 1.5300 1.4478 1.5362 8.7606 2.0857 1.4905 2.2502 2.0537 1.0842 1.0790 1.1004 1.0811 1.0811 2.1750 2.1528 1.0869 7.1262 6.0589 6.7293 6.5692 6.1659 1.0766 1.0741 1.0704 1.0668 1.0670 1.0793 1.0375 1.0874 1.0887 1.0959 1.0969 1.0997 1.0993 1.0869 1.0865 1.0849 1.0878 1.0918 1.0921 1.0951 1.0957 1.1011 1.1011 0.0013 0.0029 0.0052 0.0062 0.0119 0.0099 0.0309 0.0424 0.0484 0.0626 0.0524 0.0472 0.0490 0.0738 0.1268 0.1327 0.2154 0.1640 0.2399 0.3990 0.2641 0.1946 0.3206 0.3221 0.4672 0.4527 0.5450 0.6552 0.6448 0.5682 1.4244 1.3404 0.8269 1.0888 0.9360 0.5264 0.4652 1.1221 0.7245 0.9533 1.3480 1.3673 1.3089 0.6738 0.5456 0.5557 1.2159 1.0960 0.8412 0.7496 1.8956 0.8046 0.7964 3.5665 3.2353 0.9465 1.2255 0.8122 1.3627 1.3823 1.2889 1.0539 1.2980 1.1059 1.1735 2.4515 1.2028 1.5893 1.9818 2.0843 3.1532 0.8620 0.8617 1.0761 1.0000 1.3341 0.9434 1.7844 1.4744 1.1888 1.2003 1.2280 1.2548 1.5203 1.3131 1.3488 1.4118 1.4416 1.6535 1.6099 1.7192 9.9027 2.3709 1.7028 2.7290 2.5168 1.3323 1.3367 1.3680 1.3630 1.3707 2.7922 2.7850 1.4091 10.3334 9.0639 10.0943 10.0401 9.4586 5.1361 5.1467 5.2021 5.4726 5.4943 5.6620 5.5027 5.9466 6.0076 6.1195 6.1473 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