Gaussian 09 GINC-KIMIK2030 CBGUSER 000298423 EM64L-G09RevD.01 19-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 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29856.inp" -scrdir="/scratch/" chk=000298423.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 000298423 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 12 11 40 12 5 9 10 34 35 7 9 25 8 26 27 10 30 31 28 29 32 33 12 13 14 15 17 16 18 19 36 20 37 21 38 22 39 23 41 24 42 23 43 24 44 45 46 1.4791 1.3671 1.4322 0.991 1.2062 1.4525 1.5081 1.5114 1.0275 1.0277 1.5276 1.5364 1.1115 1.5313 1.1076 1.1084 1.5361 1.1065 1.1096 1.1111 1.1128 1.1115 1.1111 1.5527 1.5196 1.5227 1.4019 1.402 1.4014 1.4013 1.3971 1.093 1.3972 1.0922 1.3975 1.0929 1.3974 1.0926 1.3988 1.0888 1.3986 1.0889 1.3983 1.0885 1.3988 1.0891 1.0885 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 11 5 5 9 4 4 34 1 1 1 7 7 9 6 6 6 8 8 26 7 7 7 10 10 30 4 4 4 6 6 28 4 4 4 8 8 32 2 2 2 12 12 13 1 1 3 11 11 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 12 40 9 10 10 34 35 35 7 9 25 9 25 25 8 26 27 26 27 27 10 30 31 30 31 31 6 28 29 28 29 29 8 32 33 32 33 33 12 13 14 13 14 14 3 11 11 15 17 17 16 18 18 19 36 36 20 37 37 21 38 38 22 39 39 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 118.6989 110.7625 107.5127 108.0415 110.0155 107.2592 107.274 104.9017 107.201 102.0831 108.3869 113.17 112.5415 112.6619 109.1041 110.2695 110.0284 110.7925 110.9168 105.6971 111.3954 110.0962 109.7971 109.5564 109.6746 106.1851 107.9242 108.8072 113.4655 109.8596 110.2953 106.4549 108.9154 112.6685 108.0155 110.6378 109.7082 106.8195 108.1248 105.5586 110.4296 111.7112 109.4925 111.4165 122.742 108.0697 129.1442 120.5934 119.3498 120.0404 118.8429 121.1351 119.9996 119.7908 120.3196 119.8843 119.9555 119.5757 120.4668 119.8762 119.684 120.4386 119.8144 120.4657 119.7196 120.228 119.7247 120.0473 120.0833 119.8546 120.0615 120.1337 119.7912 120.075 120.2143 119.7564 120.0292 119.9307 120.019 120.0503 119.9281 120.0444 120.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 12 12 12 6 6 40 40 40 9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 9 9 9 25 25 25 1 1 1 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 2 2 13 13 14 14 2 2 12 12 14 14 2 2 12 12 13 13 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 13 13 36 36 14 14 37 37 13 13 38 38 14 14 39 39 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 12 12 11 11 11 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 9 25 3 11 12 13 14 34 35 34 35 6 28 29 6 28 29 8 32 33 8 32 33 8 26 27 8 26 27 8 26 27 4 28 29 4 28 29 4 28 29 10 30 31 10 30 31 10 30 31 4 32 33 4 32 33 4 32 33 1 3 1 3 1 3 15 17 15 17 15 17 16 18 16 18 16 18 19 36 19 36 21 38 21 38 20 37 20 37 22 39 22 39 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 -90.8068 150.0177 30.9149 -3.1634 179.051 49.4233 169.1052 -70.3518 -177.5652 -65.317 63.7332 175.9814 -178.9903 61.8435 -56.4543 -61.5658 179.268 60.9702 -179.8795 56.9664 -60.7815 63.0251 -60.1291 -177.8769 -165.938 72.1654 -44.0407 -54.1701 -176.0667 67.7272 74.9836 -46.9131 -163.1191 172.8526 -68.6521 48.3926 57.9815 176.4768 -66.4785 -71.1105 47.3848 164.4294 53.9886 175.7354 -67.703 175.5685 -62.6846 53.8769 -67.3702 54.3766 170.9382 -59.0782 65.2823 -177.114 178.8623 -56.7772 60.8264 62.6845 -172.955 -55.3513 -20.6212 161.7805 -136.35 46.0517 99.7418 -77.8565 -163.5992 17.8738 -46.3127 135.1603 76.5056 -102.0214 -22.1347 159.5855 -141.0818 40.6385 94.8373 -83.4425 -178.4604 2.378 0.0565 -179.1052 178.5333 -1.8589 -0.002 179.6058 -179.0831 0.4109 -0.7833 178.7107 178.9905 -0.8383 0.7305 -179.0983 0.0079 -179.9194 179.1733 -0.754 0.3275 -179.9507 -179.1619 0.5599 -0.1171 179.9037 -179.7218 0.2989 -0.2232 179.9214 179.6069 -0.2485 -0.1267 179.9379 179.8003 -0.1351 0.1798 179.9502 -179.5414 0.2289 0.1814 -179.8832 -179.8394 0.096 -0.232 179.9975 179.6229 -0.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 90670 LenC2= 15168 LenP2D= 47113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.94D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00221 0.00449 0.00514 0.00567 0.00601 0.00632 0.00753 0.00855 0.01431 0.01533 0.01970 0.02013 0.02071 0.02092 0.02097 0.02099 0.02105 0.02107 0.02108 0.02109 0.02111 0.02114 0.02117 0.02117 0.02119 0.02120 0.02139 0.02155 0.02196 0.03864 0.04021 0.04237 0.04534 0.04810 0.04865 0.04971 0.05576 0.05836 0.06186 0.06342 0.06385 0.07305 0.07656 0.07737 0.08019 0.08332 0.08487 0.08683 0.08965 0.09149 0.09448 0.12087 0.13848 0.14191 0.15607 0.15921 0.15925 0.15980 0.15997 0.16000 0.16000 0.16000 0.16002 0.16017 0.16035 0.16039 0.16248 0.16312 0.17395 0.18023 0.19397 0.20832 0.21939 0.21992 0.22022 0.22034 0.23217 0.23736 0.24371 0.24973 0.25746 0.27404 0.27991 0.28305 0.28396 0.28579 0.29176 0.30137 0.30417 0.30796 0.31416 0.32338 0.32426 0.32477 0.32493 0.32590 0.32640 0.32773 0.32873 0.32978 0.33420 0.34534 0.34630 0.34681 0.34905 0.34926 0.34951 0.34957 0.34974 0.34986 0.35050 0.35412 0.37526 0.41070 0.41703 0.41822 0.42051 0.42179 0.43133 0.43149 0.45382 0.45573 0.45674 0.45858 0.45908 0.46051 0.46134 0.49159 0.51287 0.54755 0.91007 RFO step: Lambda=-1.67582856D-07. 1 2 3 0.00210686 0.00000225 0.00000000 0.00000123 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.83910 2.63715 2.76869 1.87691 2.35812 2.85023 2.81384 2.81904 1.95813 1.95848 2.90241 2.90114 2.08778 2.92617 2.08572 2.09299 2.91236 2.08880 2.09056 2.08940 2.10939 2.11152 2.09129 2.94407 2.91902 2.93890 2.67622 2.67440 2.67870 2.67770 2.66751 2.06703 2.66681 2.06744 2.67093 2.06459 2.67194 2.07045 2.67261 2.07073 2.67329 2.07108 2.67022 2.07121 2.66920 2.07095 2.07112 2.07075 2.04938 1.87512 1.85550 1.86908 1.91893 1.84343 1.84578 1.86550 1.92103 1.83844 1.88240 1.94939 1.93217 1.93705 1.90359 1.92424 1.89655 1.93551 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0.00000 0.00010 0.00013 0.00015 0.00010 0.00001 -0.00003 0.00006 0.00000 -0.00006 -0.00011 0.00002 0.00010 -0.00037 -0.00030 0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00011 0.00005 -0.00006 -0.00006 -0.00001 -0.00001 0.00004 -0.00009 0.00002 -0.00016 -0.00005 2.83903 2.63700 2.76902 1.87688 2.35805 2.85049 2.81405 2.81912 1.95824 1.95858 2.90238 2.90117 2.08780 2.92619 2.08570 2.09298 2.91235 2.08882 2.09055 2.08940 2.10930 2.11146 2.09130 2.94409 2.91857 2.93905 2.67623 2.67445 2.67863 2.67773 2.66755 2.06708 2.66687 2.06747 2.67092 2.06459 2.67195 2.07046 2.67262 2.07073 2.67328 2.07108 2.67027 2.07122 2.66926 2.07095 2.07114 2.07076 2.04942 1.87497 1.85537 1.86897 1.91884 1.84324 1.84562 1.86531 1.92138 1.83824 1.88240 1.94941 1.93217 1.93688 1.90352 1.92431 1.89657 1.93545 1.91808 1.88551 1.93705 1.91629 1.91877 1.90973 1.90456 1.87639 1.88787 1.90144 1.94555 1.91399 1.92534 1.88950 1.91022 1.93040 1.88663 1.93350 1.91952 1.88285 1.91369 1.86942 1.91751 1.91813 1.89335 1.95166 2.15839 1.91604 2.20757 2.10823 2.09023 2.08461 2.05399 2.14771 2.08115 2.09838 2.09764 2.08717 2.10107 2.07159 2.11051 2.09805 2.07219 2.11290 2.09837 2.10119 2.08362 2.10009 2.08766 2.09543 2.09967 2.08868 2.09484 2.09986 2.08783 2.09549 2.10123 2.08640 2.09555 2.08537 2.09803 2.09978 2.08486 2.09907 2.09925 -1.47640 2.70280 0.63342 -0.01000 -3.10202 0.62314 2.70381 -1.45615 -3.13411 -1.16060 1.09841 3.07193 -3.13298 1.07068 -1.01335 -1.11576 3.08790 1.00387 3.11541 0.98043 -1.07729 1.10681 -1.02817 -3.08589 -2.98842 1.16570 -0.89770 -0.95276 -3.08182 1.13796 1.21508 -0.91398 -2.97738 3.13411 -1.07751 1.00204 1.04864 3.12021 -1.08343 -1.11656 0.95500 3.03455 0.92372 3.03730 -1.18501 3.04604 -1.12357 0.93731 -1.15365 0.95992 3.02080 -1.00679 1.12634 -3.07696 -3.12422 -0.99109 1.08879 1.11031 -3.03974 -0.95986 -0.38683 2.80608 -2.43727 0.75564 1.70728 -1.38300 2.96422 -0.19334 -1.24116 1.88446 0.86260 -2.29496 -0.53248 2.63737 -2.62420 0.54565 1.54083 -1.57251 3.12311 -0.01863 -0.00257 3.13888 -3.12889 0.02334 -0.00305 -3.13400 -3.11567 0.03355 -0.00122 -3.13519 3.11807 -0.02643 0.00516 -3.13934 0.00499 -3.13941 -3.13645 0.00233 -0.00228 3.13907 3.13152 -0.01032 0.00629 -3.13573 3.13699 -0.00503 -0.00564 3.13649 3.13883 -0.00223 -0.00177 3.13728 -3.14054 -0.00149 0.00184 -3.13912 -3.13951 0.00271 -0.00386 3.14028 3.13816 -0.00089 0.00211 -3.14011 -3.14002 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.009914 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.069439e-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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 12 11 40 12 5 9 10 34 35 7 9 25 8 26 27 10 30 31 28 29 32 33 12 13 14 15 17 16 18 19 36 20 37 21 38 22 39 23 41 24 42 23 43 24 44 45 46 1.5024 1.3955 1.4651 0.9932 1.2479 1.5083 1.489 1.4918 1.0362 1.0364 1.5359 1.5352 1.1048 1.5485 1.1037 1.1076 1.5412 1.1053 1.1063 1.1057 1.1162 1.1174 1.1067 1.5579 1.5447 1.5552 1.4162 1.4152 1.4175 1.417 1.4116 1.0938 1.4112 1.094 1.4134 1.0925 1.4139 1.0956 1.4143 1.0958 1.4146 1.096 1.413 1.096 1.4125 1.0959 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 11 5 5 9 4 4 34 1 1 1 7 7 9 6 6 6 8 8 26 7 7 7 10 10 30 4 4 4 6 6 28 4 4 4 8 8 32 2 2 2 12 12 13 1 1 3 11 11 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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120.0555 120.3042 119.6707 120.0252 120.3117 119.6228 120.0655 120.3949 119.5349 120.0702 119.4831 120.2055 120.3113 119.4495 120.2685 120.2821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 6 6 40 40 40 9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 9 9 9 25 25 25 1 1 1 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 2 2 13 13 14 14 2 2 12 12 14 14 2 2 12 12 13 13 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 13 13 36 36 14 14 37 37 13 13 38 38 14 14 39 39 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 12 12 11 11 11 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 9 25 3 11 12 13 14 34 35 34 35 6 28 29 6 28 29 8 32 33 8 32 33 8 26 27 8 26 27 8 26 27 4 28 29 4 28 29 4 28 29 10 30 31 10 30 31 10 30 31 4 32 33 4 32 33 4 32 33 1 3 1 3 1 3 15 17 15 17 15 17 16 18 16 18 16 18 19 36 19 36 21 38 21 38 20 37 20 37 22 39 22 39 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 -84.7008 154.7554 36.1707 -0.5395 -177.7085 35.4435 154.6356 -83.7076 -179.5956 -66.5013 62.8973 175.9916 -179.5231 61.3263 -58.0796 -63.931 176.9185 57.5125 178.5178 56.1896 -61.7075 63.4184 -58.9098 -176.8069 -171.2226 66.7869 -51.433 -54.5868 -176.5774 65.2028 69.6332 -52.3573 -170.5772 179.5498 -61.7551 57.3886 60.0791 178.7742 -62.0822 -63.9839 54.7112 173.8548 52.922 174.0216 -67.8933 174.5214 -64.3789 53.7062 -66.1029 54.9968 173.0819 -57.6802 64.5431 -176.2915 -178.9989 -56.7756 62.3898 63.6179 -174.1589 -54.9935 -21.988 160.9427 -139.4591 43.4716 98.0094 -79.0599 169.8972 -11.0049 -71.0558 108.0421 49.4787 -131.4233 -30.4662 151.1461 -150.3306 31.2817 88.3267 -90.061 178.9519 -1.049 -0.1487 179.8505 -179.2828 1.3205 -0.1724 -179.5692 -178.5091 1.92 -0.0576 -179.6285 178.652 -1.5371 0.2882 -179.901 0.2879 -179.8749 -179.7112 0.1259 -0.1393 179.8496 179.4219 -0.5892 0.3572 -179.6641 179.7396 -0.2816 -0.3246 179.7019 179.8627 -0.1108 -0.1041 179.7528 -179.9405 -0.0836 0.1052 -179.8523 -179.8836 0.1588 -0.2178 179.9255 179.8035 -0.0532 0.1261 -179.9163 -179.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469389 0.000000 2.260007 3.572420 0.000000 3.688616 5.897163 5.105018 0.000000 4.728304 6.677425 6.356029 1.452463 0.000000 1.479068 3.914161 2.745105 2.461919 3.735143 0.000000 2.420228 4.428594 3.396327 2.943212 4.272676 1.527591 0.000000 3.760073 5.883919 4.653564 2.479747 3.752374 2.491884 1.531275 0.000000 2.345082 4.455603 4.085557 1.508132 2.387977 1.536362 2.557499 2.937677 0.000000 4.150125 6.228990 5.532526 1.511383 2.398683 2.901378 2.533895 1.536111 2.473677 0.000000 2.365748 1.432184 2.496028 6.031682 6.979043 3.773617 4.455108 5.938720 4.622583 6.486236 0.000000 1.367142 2.417758 1.206159 4.842888 5.964052 2.449237 3.211084 4.625156 3.585219 5.291712 1.552691 0.000000 3.575438 2.351131 3.050892 7.241476 8.294501 4.855612 5.198533 6.718230 5.916441 7.497317 1.519596 2.542772 0.000000 3.248923 2.427384 3.214876 6.600465 7.389680 4.568298 5.576834 6.961519 5.157033 7.337460 1.522698 2.511434 2.513481 0.000000 4.276882 3.661146 2.939840 7.775645 8.951404 5.320862 5.613291 7.057487 6.571987 8.022796 2.538269 3.002361 1.401875 3.232069 0.000000 4.146600 2.745691 4.566688 7.303375 7.881349 5.514986 6.536983 7.901390 5.812209 8.086329 2.518236 3.718432 3.373965 1.401434 4.305763 0.000000 4.480753 2.626859 4.360294 8.096315 9.071887 5.806402 5.957740 7.482032 6.754954 8.215076 2.522516 3.716037 1.401963 3.443430 2.428689 3.843452 0.000000 3.837276 3.715381 3.136298 6.852116 7.689161 4.877962 6.015214 7.288131 5.535430 7.723219 2.547300 2.926395 3.302155 1.401286 3.467558 2.427222 4.455267 0.000000 5.571532 4.753246 4.201937 9.029388 10.240937 6.567778 6.664944 8.079946 7.870070 9.150900 3.819037 4.343642 2.421389 4.479338 1.397057 5.386995 2.797820 4.695586 0.000000 5.281294 4.129049 5.550570 8.140194 8.594758 6.537123 7.699806 8.991608 6.695179 9.083285 3.808307 4.851128 4.587737 2.423176 5.314142 1.397236 5.070642 2.799798 6.326776 0.000000 5.729558 4.014525 5.291587 9.306335 10.346328 6.966093 6.956698 8.452127 8.023371 9.319431 3.809688 4.863560 2.422856 4.634983 2.799868 5.027657 1.397456 5.464790 2.421555 6.125702 0.000000 5.042392 4.826383 4.450853 7.739191 8.419756 6.010709 7.263115 8.459216 6.457134 8.762670 3.826590 4.275204 4.534181 2.421482 4.661292 2.796825 5.546679 1.397420 5.749645 2.421709 6.487386 0.000000 6.191473 4.896324 5.229439 9.728273 10.880180 7.298581 7.272805 8.725450 8.518356 9.747900 4.317070 5.118995 2.797802 5.059248 2.424091 5.692530 2.422836 5.565540 1.398836 6.684558 1.398312 6.575810 0.000000 5.658206 4.993663 5.504631 8.338961 8.845849 6.752565 8.019285 9.242388 6.984341 9.391818 4.320415 5.076468 5.064999 2.798065 5.464212 2.422251 5.807738 2.424204 6.486713 1.398566 6.779145 1.398796 7.080526 0.000000 2.111908 4.536184 2.391269 2.838468 4.152737 1.111484 2.206970 2.898971 2.216233 3.458008 4.051829 2.561508 5.067558 4.655600 5.269296 5.752306 6.198004 4.638817 6.522840 6.648293 7.291803 5.714498 7.434426 6.632487 0.000000 2.773647 4.568505 2.992666 3.922885 5.309751 2.175482 1.107630 2.185365 3.511717 3.499354 4.362906 3.088697 4.818941 5.580872 5.007704 6.677051 5.619911 5.931256 5.938360 7.869036 6.461475 7.248332 6.604909 8.118865 2.477830 0.000000 2.542168 4.018103 3.925865 3.431379 4.548659 2.173017 1.108442 2.187551 2.876321 2.857465 4.373827 3.446808 5.063421 5.613731 5.694406 6.412515 5.582066 6.291930 6.684757 7.658289 6.589596 7.557837 7.086416 8.164656 3.103017 1.766302 0.000000 2.650869 4.601350 4.196557 2.142293 2.637344 2.180542 3.509778 3.933750 1.111095 3.433894 4.635836 3.709776 6.050724 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0.06425 0.04805 1.17438 0.81411 0.75431 0.51374 0.86647 0.82235 0.93471 0.11914 0.16688 0.06165 1.17438 0.81409 0.75513 0.51746 0.77062 0.91071 0.94078 0.21712 0.02314 0.12100 1.17439 0.81414 0.75555 0.52465 0.87446 0.82634 0.91993 0.18162 0.20932 -0.03469 1.17439 0.81414 0.75567 0.52564 0.77517 0.92753 0.91803 0.22930 0.15342 -0.02754 0.50868 0.22797 0.51215 0.24255 0.50938 0.26805 0.51399 0.26235 0.50791 0.27810 0.51244 0.27935 0.51066 0.27108 0.51050 0.28493 0.51536 0.27844 0.50808 0.22173 0.50830 0.22023 0.51320 0.23256 0.51315 0.21391 0.51187 0.20747 0.51551 0.22337 0.47501 0.15379 0.51983 0.25172 0.51938 0.25033 0.51993 0.25273 0.51927 0.25049 0.51993 0.25109 0.51932 0.24844 2.6990 -0.9381 0.2184 2.8657 -125.5340 -129.8768 -140.6398 1.1688 3.3143 -0.9438 6.4829 2.1400 -8.6230 1.1688 3.3143 -0.9438 77.5515 -19.7600 14.6889 -16.1974 35.0441 30.1688 -52.7575 -2.6991 7.7468 -7.9048 -7634.4244 -3166.8650 -912.0779 -518.8396 242.6637 -179.9290 1.8609 59.4768 -1.9918 -1714.2065 -1662.2964 -665.4617 -28.4266 17.3566 -81.6546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.575873 0.000000 2.331295 3.650545 0.000000 3.734324 6.114226 5.119481 0.000000 4.813159 6.933319 6.453966 1.508275 0.000000 1.502387 4.058407 2.794641 2.449381 3.763572 0.000000 2.489902 4.684278 3.346756 2.935002 4.304689 1.535891 0.000000 3.841217 6.171496 4.574069 2.476173 3.791098 2.512091 1.548461 0.000000 2.415372 4.668754 4.201117 1.489021 2.398687 1.535218 2.541433 2.926620 0.000000 4.238572 6.549203 5.507708 1.491770 2.413036 2.903407 2.545949 1.541152 2.440928 0.000000 2.418073 1.465129 2.509191 6.121444 7.134968 3.830408 4.561962 6.043822 4.766029 6.632147 0.000000 1.395519 2.471703 1.247863 4.873539 6.059992 2.477040 3.228846 4.637439 3.681324 5.335852 1.557934 0.000000 3.642156 2.421582 2.997124 7.329000 8.454524 4.918876 5.301719 6.813504 6.057216 7.639799 1.544681 2.539665 0.000000 3.287577 2.472663 3.228216 6.642620 7.517453 4.585543 5.643555 7.004332 5.294025 7.432780 1.555199 2.526349 2.567280 0.000000 4.538576 3.753596 3.143019 8.051903 9.268688 5.627407 6.015114 7.433524 6.891176 8.393390 2.575382 3.210604 1.416196 3.065026 0.000000 4.289615 2.801093 4.616878 7.541248 8.222306 5.661349 6.743059 8.114881 6.123574 8.387616 2.544877 3.783368 3.361544 1.417504 3.967572 0.000000 4.350268 2.694939 4.091330 7.978284 9.061001 5.623147 5.728166 7.261155 6.700378 8.096875 2.560814 3.532801 1.415232 3.731222 2.445191 4.198944 0.000000 3.781085 3.763310 3.149141 6.668881 7.587888 4.751948 5.927904 7.124936 5.496133 7.582633 2.613590 2.925632 3.448857 1.416976 3.433250 2.445212 4.794313 0.000000 5.785716 4.862358 4.297448 9.255716 10.521043 6.813170 6.987623 8.380069 8.142434 9.461044 3.872702 4.485584 2.451676 4.412211 1.411587 5.143127 2.822454 4.764892 0.000000 5.418860 4.187374 5.621530 8.355087 8.922866 6.669643 7.884596 9.170951 7.001250 9.353244 3.856814 4.931785 4.606611 2.454486 4.940785 1.411217 5.501848 2.823411 6.048329 0.000000 5.643070 4.102894 5.035842 9.196450 10.343019 6.814186 6.748061 8.233559 7.985883 9.204676 3.864504 4.724689 2.452227 4.897774 2.822559 5.321717 1.413396 5.821627 2.442115 6.511788 0.000000 5.026031 4.883344 4.497934 7.576041 8.339882 5.917567 7.200896 8.308684 6.458406 8.638425 3.903734 4.310760 4.673538 2.454482 4.527405 2.821208 5.970985 1.413928 5.735031 2.441541 6.929463 0.000000 6.259862 5.008392 5.126088 9.781101 11.017090 7.341796 7.321030 8.752113 8.634877 9.837457 4.383170 5.118672 2.838625 5.180043 2.451328 5.728005 2.451581 5.816195 1.414285 6.756552 1.413018 6.835676 0.000000 5.733090 5.060428 5.579663 8.375273 8.981020 6.785703 8.090656 9.262931 7.155061 9.471752 4.395844 5.150621 5.154594 2.842022 5.182867 2.451009 6.274916 2.452596 6.315447 1.414644 7.235709 1.412479 7.260016 0.000000 2.120266 4.633329 2.470885 2.742621 4.116586 1.104803 2.186191 2.841393 2.189134 3.367257 4.070061 2.589654 5.100840 4.595997 5.548333 5.800082 6.009000 4.430796 6.745238 6.674383 7.132942 5.527038 7.459557 6.562861 0.000000 2.798796 4.751334 2.861858 3.911256 5.342339 2.179601 1.103716 2.198889 3.497589 3.508228 4.397535 3.045167 4.848981 5.569579 5.392989 6.771499 5.276200 5.802788 6.235656 7.944813 6.140990 7.139183 6.578535 8.110608 2.482429 0.000000 2.652202 4.391366 3.946828 3.385265 4.523264 2.162040 1.107561 2.188999 2.814425 2.842124 4.598490 3.538772 5.301877 5.817300 6.217096 6.763446 5.478953 6.344238 7.139493 7.988926 6.513154 7.637887 7.276589 8.380163 3.084046 1.789313 0.000000 2.658348 4.687573 4.367063 2.123391 2.626172 2.172979 3.495337 3.931201 1.105663 3.397615 4.720681 3.798371 6.146865 4.919426 6.929948 5.645476 6.928301 5.004337 8.263191 6.348272 8.265174 5.783506 8.862739 6.414414 2.492144 4.330395 3.813055 0.000000 2.634890 4.434734 4.763666 2.163378 2.640627 2.189182 2.816988 3.318807 1.116239 2.696735 4.869655 4.024484 6.140109 5.530936 7.153148 6.188303 6.575033 5.988734 8.364704 7.149773 7.880593 6.976131 8.692262 7.508866 3.111559 3.834611 2.633934 1.800490 0.000000 4.652554 6.781851 5.284556 3.432713 4.582757 3.474237 2.186040 1.105343 3.910878 2.174822 6.724228 5.377250 7.329094 7.820984 7.955285 8.925527 7.612005 8.020212 8.770753 10.051344 8.467237 9.257957 9.012921 10.206448 3.858885 2.565819 2.492450 4.962285 4.106069 0.000000 4.230994 6.688200 4.495866 2.743240 4.121338 2.818708 2.188586 1.106275 3.370340 2.171598 6.331770 4.820207 7.071110 7.159955 7.499744 8.365505 7.675688 7.064995 8.440619 9.334092 8.602938 8.190196 8.957296 9.261310 2.701834 2.500969 3.101396 4.197812 4.033853 1.783700 0.000000 4.396576 6.417164 5.977875 2.155734 2.629667 3.319433 2.844924 2.201289 2.695846 1.117368 6.740326 5.609607 7.741069 7.634457 8.644857 8.465618 8.029511 7.975756 9.688882 9.493697 9.149992 9.058927 9.924473 9.768931 4.048293 3.869978 2.690000 3.693399 2.467583 2.509669 3.105835 0.000000 5.297731 7.649408 6.406391 2.115569 2.634414 3.901977 3.506063 2.182969 3.390837 1.106661 7.688880 6.345270 8.681052 8.443280 9.371286 9.418156 9.157783 8.498429 10.418675 10.334693 10.232819 9.503814 10.822611 10.378554 4.185263 4.351612 3.855471 4.218580 3.694780 2.528451 2.476441 1.797881 0.000000 5.677525 7.896420 7.139116 2.047013 1.036200 4.485633 4.842588 4.012970 3.279423 2.585770 8.035747 6.870931 9.311088 8.432259 10.065230 9.192234 9.926827 8.418141 11.290610 9.873641 11.172109 9.155549 11.806307 9.860140 4.716074 5.836657 5.134879 3.555452 3.584248 4.688865 4.209154 2.929048 2.348694 0.000000 4.908065 6.947768 6.502504 2.048869 1.036384 4.004046 4.852668 4.514170 2.602948 3.290898 7.087232 6.091717 8.491311 7.253584 9.258718 7.889631 9.207602 7.223247 10.571071 8.446188 10.530151 7.824789 11.157086 8.419109 4.208611 5.839495 5.147212 2.374745 2.990112 5.412447 4.709726 3.589422 3.542922 1.664823 0.000000 4.540654 4.168626 2.866434 7.850127 9.067101 5.508230 6.079016 7.404064 6.752755 8.328481 2.783644 3.162319 2.181695 2.839851 1.093826 3.897635 3.439318 2.746080 2.171174 4.664373 3.916350 3.761009 3.438620 4.614553 5.232764 5.488082 6.449520 6.676926 7.166636 8.028246 7.333118 8.700966 9.259497 9.832649 8.968739 0.000000 4.457116 2.416233 5.086651 7.790255 8.418198 5.914201 6.857760 8.282670 6.319304 8.525027 2.698069 4.100047 3.379910 2.166871 4.257119 1.094044 3.853530 3.430066 5.309361 2.185227 4.989855 3.915140 5.625230 3.447636 6.238743 6.921781 6.700546 5.946341 6.192107 9.015324 8.665452 8.462467 9.592616 9.420195 8.166033 4.452740 0.000000 4.177508 2.261498 4.499717 7.695899 8.665662 5.480676 5.550664 7.080463 6.381124 7.773757 2.733718 3.701004 2.163989 3.988472 3.428279 4.282162 1.092533 5.214825 3.914862 5.648278 2.187415 6.385735 3.447404 6.574238 6.049882 5.271190 5.111410 6.650146 6.083452 7.403585 7.636131 7.566570 8.856751 9.559864 8.852475 4.333451 3.719054 0.000000 3.582506 4.153902 2.419775 6.247307 7.308234 4.297163 5.391818 6.499873 5.224360 7.090951 2.842411 2.609706 3.557606 2.186042 3.352976 3.443185 4.957537 1.095633 4.656557 3.918974 5.917551 2.172506 5.800222 3.439541 3.784165 5.163511 5.962209 4.845865 5.861547 7.384377 6.314360 7.600718 7.951414 8.057351 7.007169 2.519822 4.339907 5.459513 0.000000 2.023062 0.993215 3.699422 5.273073 5.999447 3.427471 4.178447 5.577261 3.804879 5.775249 2.001295 2.452466 3.243651 2.825501 4.506905 3.199521 3.594829 3.951383 5.692252 4.474788 5.003982 5.038730 5.903190 5.260332 4.114271 4.462409 3.866546 3.811668 3.505196 6.249631 6.142562 5.612773 6.871116 6.979997 6.011496 4.780242 2.921867 3.090809 4.278217 0.000000 6.585063 5.853687 4.835774 9.920574 11.224184 7.509509 7.699575 9.013672 8.878280 10.150036 4.746970 5.228226 3.441470 5.086089 2.173033 5.841837 3.918221 5.179745 1.095782 6.578295 3.437088 6.003606 2.180204 6.656665 7.305083 6.886154 7.959592 8.964377 9.196253 9.409051 8.958159 10.464669 11.060522 11.953799 11.242759 2.493250 6.134249 5.010593 4.979183 6.649640 0.000000 6.283579 4.805923 6.655129 9.161558 9.616402 7.567253 8.770310 10.065562 7.784942 10.168582 4.718058 5.891505 5.393404 3.444373 5.793465 2.173455 6.109604 3.919364 6.797661 1.095968 7.065619 3.436533 7.379738 2.180355 7.648918 8.877239 8.787671 7.107831 7.830513 10.933091 10.288149 10.231851 11.158495 10.589134 9.115370 5.616162 2.515985 6.160881 5.014937 5.098660 7.341649 0.000000 6.361296 4.705771 5.971395 9.822627 10.926207 7.511796 7.310462 8.771262 8.621931 9.722391 4.734868 5.590856 3.442129 5.822919 3.918577 6.118803 2.174954 6.836186 3.437595 7.322247 1.096038 7.934319 2.179382 8.154003 7.934144 6.734333 6.939090 8.967809 8.401231 8.901885 9.230081 9.563392 10.748298 11.754557 11.174492 5.012373 5.635461 2.518917 6.965721 5.577887 4.346355 7.777386 0.000000 5.670322 5.858126 4.902861 7.860643 8.631327 6.354335 7.649889 8.627808 6.896032 8.969444 4.785221 4.947324 5.494819 3.443637 5.157959 3.917088 6.848780 2.174369 6.296968 3.437117 7.740913 1.095900 7.509263 2.178833 5.792730 7.559268 8.210824 6.187374 7.543423 9.602718 8.373696 9.501196 9.752346 9.366926 8.064372 4.242780 5.010981 7.331072 2.491730 5.960103 6.407072 4.345901 8.781498 0.000000 7.315261 6.067924 6.104913 10.779440 12.040333 8.348327 8.232095 9.621996 9.669894 10.767464 5.479154 6.175972 3.934613 6.241362 3.444416 6.739314 3.445690 6.826455 2.181985 7.705920 2.181975 7.786699 1.095990 8.191151 8.450108 7.432095 8.177369 9.930092 9.720936 9.807845 9.810039 10.849997 11.729930 12.808746 12.207696 4.342646 6.614771 4.356919 6.786120 6.968258 2.514491 8.279610 2.515266 8.414256 0.000000 6.758997 6.118594 6.590388 9.191302 9.709130 7.745974 9.095376 10.211473 8.026955 10.358864 5.491492 6.213712 6.212236 3.937814 6.157813 3.444375 7.314899 3.446112 7.216790 2.182818 8.222888 2.181014 8.185965 1.095792 7.472783 9.137631 9.410874 7.209827 8.404223 11.182966 10.167762 10.679707 11.227618 10.563618 9.067674 5.542200 4.355827 7.620292 4.343376 6.290675 7.466540 2.515384 9.130908 2.514154 9.070458 0.000000 0.3335885 0.1414969 0.1125959 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= 272 273 273 273 273 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 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= 17766 NPrTT= 90670 LenC2= 15068 LenP2D= 46696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.24D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 272 272 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1070.51688970122 -1070.54226279702 -0.025373095798 -1070.81211181755 -0.269849020534 -1070.86467748048 -0.052565662923 -1070.93945431393 -0.074776833450 -1070.94279699927 -0.003342685345 -1070.94319055684 -0.000393557574 -1070.94333606691 -0.000145510064 -1070.94334895965 -0.000012892742 -1070.94336370215 -0.000014742502 -1070.94336349777 0.000000204384 -1070.94336427023 -0.000000772465 -1070.94336444906 -0.000000178824 -1070.94336446131 -0.000000012249 -1070.94336446272 -0.000000001417 -1070.94336446286 -0.000000000134 -1070.94336446291 -0.000000000054 -1070.94336446291 0.000000000000 -1070.94336446 18 1.066617551513e+03 -6.600999131020e+03 2.411689669768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06187934e+00 -3.69068975e-01 8.59096374e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005128777 -0.006390260 -0.012332708 0.001520928 -0.000219552 -0.024628434 -0.004749298 0.017722676 0.066976661 -0.023050529 0.020957173 0.004090128 0.014718596 -0.014193894 -0.014602648 -0.001506765 -0.006046535 -0.003433026 -0.002696440 0.006359821 0.002575910 0.005980548 0.007152605 0.004674675 0.012893440 0.001614944 0.009592509 0.002007622 -0.005686704 0.007589280 0.007190700 0.006441978 0.000101352 -0.006440078 -0.015385282 -0.049879300 0.003338289 -0.001266859 0.002929812 0.001232051 0.002352831 0.003343531 0.002780850 -0.003695724 0.009481293 -0.000424648 0.001987319 -0.010221507 0.002036863 -0.003024361 -0.011214999 0.001651902 0.003497939 0.008555464 -0.002877009 0.002587837 0.008069528 -0.002620466 -0.005008505 -0.006433139 -0.004151845 0.002467273 -0.006404320 -0.000353270 -0.003089796 0.008923056 -0.008865390 0.007064387 0.001434832 -0.003054840 -0.010848330 0.002299774 0.003224559 0.002039534 -0.004330574 0.001007825 -0.001914998 0.000821955 0.002105008 -0.003835035 -0.000424628 0.001150135 0.002923176 0.001443132 0.003064797 0.003746527 -0.001705571 0.000085537 -0.000291304 -0.001182314 0.000552660 -0.001586075 -0.001909193 -0.001827569 -0.003412220 -0.003406413 -0.001984359 -0.002110665 0.000357152 0.006222255 0.004764763 0.000510606 -0.004139484 -0.006725651 0.000466566 -0.000447098 0.000380892 -0.000114243 0.000562046 0.001165275 -0.000657466 0.000980462 0.000114647 0.001161461 0.000920220 0.000608861 0.001129824 -0.000315207 0.001733208 0.003917409 -0.001458042 0.001364063 0.004364923 -0.001382186 -0.002837027 -0.003592649 -0.002432906 0.001643081 -0.004064588 -0.000072812 -0.001692916 0.004252620 -0.004159861 0.003232226 0.000555135 -0.001345968 -0.004661342 0.000919132 0.066976661 0.009397659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.95823933169 -1070.95828846344 -0.000049131744 -1070.95828788297 0.000000580469 -1070.95828882543 -0.000000942457 -1070.95828887745 -0.000000052027 -1070.95828889823 -0.000000020774 -1070.95828889924 -0.000000001009 -1070.95828889932 -0.000000000081 -1070.95828889939 -0.000000000072 -1070.95828890 9 1.065637834210e+03 -6.552088468382e+03 2.387807033263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821530 -18.774252 -18.764802 -14.025318 -14.009677 -10.040009 -9.989173 -9.971142 -9.930425 -9.926035 -9.920353 -9.912643 -9.907162 -9.907052 -9.906628 -9.906142 -9.905882 -9.905500 -9.902351 -9.899021 -9.898294 -9.897967 -9.897065 -9.894085 -1.023145 -0.949211 -0.938026 -0.888508 -0.780908 -0.769759 -0.768647 -0.717590 -0.702107 -0.698410 -0.674322 -0.671709 -0.665167 -0.632412 -0.592770 -0.579621 -0.552600 -0.544070 -0.534154 -0.532641 -0.511638 -0.506667 -0.481060 -0.471069 -0.456484 -0.453550 -0.446997 -0.425131 -0.420382 -0.417389 -0.405933 -0.404542 -0.398072 -0.395938 -0.388938 -0.383821 -0.376706 -0.373778 -0.372519 -0.364135 -0.359222 -0.355068 -0.349605 -0.325461 -0.321262 -0.314603 -0.313410 -0.308520 -0.306611 -0.300729 -0.300060 -0.297175 -0.295478 -0.287790 -0.266839 -0.258642 -0.246995 -0.235830 -0.226461 -0.217586 -0.215017 -0.211852 -0.153097 -0.062899 -0.043835 -0.037098 -0.028275 -0.026303 0.022797 0.053146 0.061947 0.079722 0.092886 0.096700 0.098428 0.100390 0.103201 0.107432 0.109512 0.112017 0.121894 0.126428 0.131447 0.134282 0.135303 0.139146 0.141576 0.142304 0.149695 0.160949 0.163115 0.167107 0.172265 0.176320 0.180551 0.181978 0.186540 0.191637 0.194095 0.201000 0.208167 0.216062 0.219403 0.222615 0.228800 0.232644 0.242594 0.248897 0.250883 0.260563 0.265944 0.269831 0.275934 0.277925 0.284842 0.286573 0.292304 0.295798 0.299660 0.320480 0.327691 0.331255 0.338680 0.342832 0.343429 0.352641 0.355497 0.358531 0.362730 0.365572 0.367539 0.369678 0.376151 0.378123 0.390304 0.398949 0.400340 0.404346 0.410506 0.414979 0.418958 0.421158 0.424971 0.433269 0.442589 0.446204 0.453591 0.456930 0.464342 0.465693 0.472426 0.475424 0.476363 0.484859 0.493746 0.501292 0.508232 0.523833 0.528651 0.545354 0.550637 0.568858 0.574536 0.588674 0.592654 0.594107 0.618181 0.619461 0.633153 0.638014 0.645349 0.650976 0.658341 0.666854 0.678423 0.689167 0.704853 0.720556 0.728790 0.740466 0.753451 0.789716 0.797732 0.824270 0.837671 0.847166 0.854777 0.871028 0.884915 0.890650 0.896232 0.905371 0.912747 0.926056 0.936665 0.938946 0.945058 0.953752 0.959308 0.972968 0.983537 1.003910 1.012277 1.025057 1.043065 1.055263 1.059880 1.067441 1.085298 1.100784 1.112088 1.115485 1.123882 1.143327 1.149940 1.166355 1.168081 1.196230 1.207398 1.219738 1.227403 1.243949 1.283345 1.308538 1.335007 1.377901 1.385498 1.405306 1.442820 1.473402 1.515763 1.527021 1.545382 1.727300 1.754449 1.852859 22.285067 22.385058 22.464098 22.477799 22.558074 22.558945 22.562030 22.568512 22.585985 22.604201 22.642845 22.651805 22.670016 22.677976 22.688973 22.699285 22.712419 22.778201 22.797565 31.435201 31.510697 41.512043 41.553004 41.591398 29.115408 29.116352 29.116906 22.050083 22.049659 15.955287 15.957954 15.959041 15.956180 15.957719 15.954263 15.954342 15.955542 15.957735 15.955894 15.955958 15.956743 15.954280 15.954484 15.956010 15.955636 15.955987 15.954297 15.954538 2.464886 2.707842 2.596649 1.813469 1.538464 1.615369 1.501189 1.697581 1.738063 1.506661 1.609126 1.630160 1.619847 1.729967 1.653349 1.498341 1.444187 1.488213 1.499523 1.649249 1.205959 1.588676 1.650184 1.064403 1.253814 1.199577 1.307028 1.623446 1.707385 1.356489 1.589411 1.347972 1.400175 1.300692 1.410209 1.334854 1.465060 1.364816 1.235951 1.224799 1.347906 1.639426 1.617571 1.276072 1.387569 1.606344 1.264048 1.496653 1.348745 1.461178 1.495021 1.442139 1.513609 1.642325 2.090323 1.608665 2.323377 1.665898 1.152011 1.477958 1.617680 1.285428 1.815642 2.211109 1.449574 1.488774 1.517336 1.444940 2.241607 1.412139 1.867144 1.760471 1.674998 1.397080 1.362214 1.537632 1.547858 1.270013 1.342892 1.211261 1.727591 1.538184 1.165088 1.348267 1.422135 1.563150 1.391624 1.267008 1.245931 1.417205 1.491366 1.521067 1.499475 1.391731 1.543857 1.429411 1.337799 1.440563 1.515957 1.700186 1.748752 1.244807 1.551049 1.492089 1.171026 1.203990 1.625335 1.316537 1.681781 1.477435 1.462525 1.790469 1.415947 1.466322 1.385617 1.734391 1.446730 1.541060 1.450209 1.596328 1.688848 1.600116 1.774482 1.403244 1.436964 1.503302 1.943489 1.469716 1.883952 1.694317 1.566164 1.944846 1.634201 1.789222 1.740232 1.604518 1.854234 2.339822 1.920109 2.002385 1.856856 1.943361 1.878266 1.920318 2.205831 2.204932 2.421160 2.105113 2.078978 2.286386 2.122698 1.909951 2.062395 1.879297 2.137404 1.825369 2.044055 1.985918 2.004354 2.110355 1.834254 1.912341 2.175060 2.079308 2.302936 2.185326 3.026899 2.243614 3.153892 2.437837 1.835040 2.067386 2.039664 1.983555 1.990798 2.263207 2.345918 2.625276 2.753451 2.164886 2.488821 2.714137 2.519300 2.620619 2.634130 2.711198 2.690188 2.788289 2.619545 2.823731 2.912702 2.841879 2.857295 2.904101 2.993415 2.742238 3.073684 2.923740 3.017785 2.987163 2.876815 2.960829 2.999416 2.988351 3.033814 2.959956 2.968372 3.007963 2.911640 2.734192 2.654400 2.690739 2.672481 2.794593 2.727303 2.678467 2.682152 2.797525 2.737340 2.742391 2.737311 2.797481 3.081490 2.982841 2.928659 2.984885 3.302708 2.859928 3.308889 3.085039 2.959950 3.010357 3.985657 5.171154 5.086202 5.366237 57.409276 57.405387 57.410671 57.403560 57.408125 57.407672 57.409185 57.406377 57.404815 57.394632 57.381445 57.397605 57.386201 57.393757 57.398772 57.397790 57.399175 57.381795 57.385361 80.075292 80.068790 105.848054 105.841032 105.840552 1.065637834210D+03 PT7618.700S 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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C C C H H H H H H H H H H H H H H H H H H H H H H -0.322273 -0.475714 -0.221012 -0.101218 -0.506810 0.031783 -0.442776 -0.406911 -0.446010 -0.371051 -0.149865 0.210626 0.394964 0.396301 -0.340340 -0.379685 -0.393518 -0.401742 -0.240113 -0.223893 -0.223839 -0.245093 -0.241610 -0.242002 0.253585 0.254023 0.211970 0.227966 0.208555 0.209394 0.220333 0.200347 0.208971 0.271337 0.273041 0.245668 0.276426 0.284799 0.267066 0.373523 0.224068 0.226350 0.223488 0.226501 0.225681 0.228712 0.00000 1.19035602e+00 -2.51296369e-01 1.95923639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0256 -0.6387 0.4980 3.1321 -124.6692 -128.9360 -142.4074 1.3642 2.5668 -4.2887 7.3350 3.0682 -10.4032 1.3642 2.5668 -4.2887 80.8564 -13.4759 27.6311 -19.0922 34.2907 49.5980 -42.9867 -0.3963 4.0691 -3.7320 -7854.8995 -3276.3805 -918.1119 -503.1186 269.1314 -199.9692 45.8626 68.0471 63.5417 -1738.7327 -1712.1180 -684.8665 32.3871 52.9634 -85.6529 0 -1070.9582889 7.193E-9 3.061E-5 5.4533833,2.2811618,-7.7345451,1.0142754,1.9083545,-3.1885566 C01 [X(C19H22N2O3)] 1.190356 -0.2512964 0.1959236 @ 0.000032515 -0.000056449 -0.000011139 0.000054306 0.000010928 -0.000093366 -0.000030252 -0.000009774 -0.000048379 0.000001552 0.000018402 0.000072595 -0.000000374 -0.000002113 -0.000101794 -0.000082694 0.000061038 -0.000046307 0.000011444 -0.000007626 0.000018769 0.000004614 -0.000034529 -0.000018547 -0.000039066 -0.000030364 -0.000053920 0.000014899 0.000053930 -0.000014657 -0.000023163 0.000069076 0.000083521 0.000042524 0.000047070 0.000103066 0.000067492 -0.000028741 -0.000116707 -0.000010936 -0.000047336 0.000029396 0.000011748 -0.000006474 0.000024066 -0.000017824 0.000034671 -0.000014239 -0.000014077 0.000008965 0.000016380 0.000034127 0.000034482 -0.000014072 -0.000001113 -0.000024075 0.000047115 -0.000009563 -0.000009058 -0.000017766 -0.000011734 0.000008163 -0.000008272 0.000005059 -0.000006849 0.000042224 -0.000013219 0.000023297 -0.000013929 -0.000002252 -0.000009324 0.000004414 0.000008338 -0.000012646 -0.000004885 0.000005340 0.000009135 -0.000003496 -0.000004632 -0.000003861 -0.000003783 0.000000658 0.000000468 0.000012712 0.000010766 0.000005871 0.000022517 0.000002584 0.000006122 0.000000844 -0.000000200 0.000005612 -0.000001807 -0.000007305 -0.000020704 0.000009184 0.000004092 -0.000003585 -0.000002034 0.000027534 0.000015025 0.000027408 -0.000015220 -0.000037676 0.000017745 -0.000001297 -0.000011506 0.000016817 0.000003372 -0.000003482 -0.000008492 0.000002461 -0.000011802 0.000000308 -0.000012484 -0.000000662 0.000016728 -0.000025775 -0.000026333 0.000013997 -0.000000035 0.000002501 0.000009434 -0.000006235 -0.000007930 0.000000567 -0.000003018 0.000006158 -0.000007808 0.000000544 -0.000008340 0.000008931 -0.000009042 0.000010425 -0.000002767 -0.000004459 -0.000010100 0.000009426 304.21489999999983 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000298423 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30742.inp" -scrdir="/scratch/" chk=000298423-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 000298423 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000305 0.000076 0.087980 0.025466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.619144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2027.6853431935 284 664 284 87 87 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.575874 0.000000 2.331294 3.650545 0.000000 3.734324 6.114227 5.119482 0.000000 4.813158 6.933319 6.453966 1.508274 0.000000 1.502386 4.058407 2.794641 2.449381 3.763572 0.000000 2.489902 4.684279 3.346756 2.935003 4.304688 1.535892 0.000000 3.841216 6.171495 4.574069 2.476173 3.791098 2.512091 1.548460 0.000000 2.415371 4.668753 4.201117 1.489022 2.398687 1.535218 2.541433 2.926620 0.000000 4.238572 6.549203 5.507708 1.491770 2.413035 2.903407 2.545949 1.541153 2.440928 0.000000 2.418074 1.465129 2.509191 6.121445 7.134968 3.830408 4.561963 6.043822 4.766029 6.632148 0.000000 1.395519 2.471703 1.247863 4.873539 6.059992 2.477040 3.228846 4.637438 3.681323 5.335853 1.557935 0.000000 3.642156 2.421582 2.997123 7.329000 8.454523 4.918876 5.301719 6.813504 6.057216 7.639799 1.544680 2.539665 0.000000 3.287577 2.472664 3.228216 6.642620 7.517453 4.585544 5.643555 7.004332 5.294024 7.432780 1.555199 2.526348 2.567279 0.000000 4.538577 3.753596 3.143019 8.051903 9.268688 5.627407 6.015115 7.433524 6.891176 8.393391 2.575381 3.210604 1.416197 3.065026 0.000000 4.289616 2.801093 4.616878 7.541249 8.222306 5.661350 6.743060 8.114880 6.123574 8.387616 2.544877 3.783368 3.361544 1.417504 3.967572 0.000000 4.350269 2.694940 4.091330 7.978284 9.061001 5.623147 5.728167 7.261154 6.700378 8.096876 2.560814 3.532801 1.415232 3.731222 2.445191 4.198945 0.000000 3.781085 3.763310 3.149141 6.668881 7.587887 4.751948 5.927905 7.124935 5.496133 7.582633 2.613590 2.925632 3.448857 1.416977 3.433249 2.445212 4.794314 0.000000 5.785716 4.862358 4.297447 9.255716 10.521043 6.813169 6.987623 8.380069 8.142434 9.461044 3.872702 4.485584 2.451676 4.412211 1.411587 5.143127 2.822454 4.764892 0.000000 5.418860 4.187375 5.621530 8.355087 8.922865 6.669643 7.884596 9.170951 7.001249 9.353243 3.856815 4.931785 4.606611 2.454486 4.940785 1.411217 5.501849 2.823411 6.048329 0.000000 5.643070 4.102894 5.035841 9.196450 10.343019 6.814186 6.748060 8.233559 7.985882 9.204676 3.864503 4.724689 2.452227 4.897774 2.822559 5.321717 1.413395 5.821627 2.442115 6.511789 0.000000 5.026031 4.883344 4.497934 7.576041 8.339881 5.917566 7.200896 8.308683 6.458406 8.638424 3.903734 4.310759 4.673537 2.454482 4.527404 2.821208 5.970985 1.413928 5.735030 2.441541 6.929463 0.000000 6.259863 5.008393 5.126088 9.781102 11.017090 7.341796 7.321031 8.752113 8.634877 9.837458 4.383170 5.118672 2.838625 5.180043 2.451328 5.728006 2.451581 5.816196 1.414285 6.756552 1.413018 6.835676 0.000000 5.733090 5.060428 5.579663 8.375273 8.981019 6.785703 8.090656 9.262930 7.155060 9.471751 4.395844 5.150620 5.154593 2.842022 5.182866 2.451008 6.274916 2.452596 6.315447 1.414643 7.235709 1.412479 7.260016 0.000000 2.120265 4.633329 2.470886 2.742620 4.116585 1.104803 2.186191 2.841393 2.189134 3.367257 4.070061 2.589655 5.100840 4.595997 5.548334 5.800082 6.009000 4.430796 6.745239 6.674383 7.132942 5.527038 7.459558 6.562861 0.000000 2.798795 4.751334 2.861858 3.911256 5.342339 2.179601 1.103717 2.198888 3.497589 3.508228 4.397536 3.045168 4.848981 5.569580 5.392990 6.771499 5.276200 5.802789 6.235656 7.944813 6.140990 7.139183 6.578536 8.110608 2.482430 0.000000 2.652202 4.391367 3.946828 3.385265 4.523264 2.162040 1.107560 2.188999 2.814426 2.842124 4.598491 3.538772 5.301877 5.817301 6.217097 6.763447 5.478954 6.344238 7.139493 7.988927 6.513154 7.637887 7.276590 8.380164 3.084047 1.789313 0.000000 2.658348 4.687573 4.367063 2.123391 2.626171 2.172979 3.495336 3.931200 1.105663 3.397614 4.720682 3.798371 6.146865 4.919426 6.929948 5.645476 6.928301 5.004337 8.263190 6.348272 8.265173 5.783506 8.862739 6.414414 2.492144 4.330395 3.813056 0.000000 2.634890 4.434733 4.763666 2.163379 2.640627 2.189182 2.816988 3.318806 1.116239 2.696735 4.869655 4.024484 6.140108 5.530935 7.153148 6.188303 6.575033 5.988733 8.364703 7.149773 7.880592 6.976131 8.692262 7.508865 3.111559 3.834611 2.633935 1.800490 0.000000 4.652554 6.781851 5.284556 3.432713 4.582756 3.474236 2.186040 1.105343 3.910878 2.174822 6.724228 5.377250 7.329094 7.820984 7.955285 8.925527 7.612005 8.020212 8.770753 10.051344 8.467237 9.257957 9.012922 10.206448 3.858884 2.565819 2.492450 4.962285 4.106069 0.000000 4.230993 6.688200 4.495867 2.743240 4.121338 2.818708 2.188586 1.106276 3.370341 2.171598 6.331770 4.820208 7.071110 7.159955 7.499744 8.365505 7.675688 7.064996 8.440619 9.334093 8.602938 8.190197 8.957296 9.261310 2.701834 2.500969 3.101396 4.197812 4.033853 1.783699 0.000000 4.396576 6.417164 5.977876 2.155735 2.629666 3.319434 2.844924 2.201289 2.695847 1.117369 6.740327 5.609608 7.741069 7.634458 8.644858 8.465619 8.029512 7.975756 9.688883 9.493697 9.149992 9.058927 9.924474 9.768931 4.048293 3.869979 2.690001 3.693399 2.467583 2.509669 3.105836 0.000000 5.297730 7.649408 6.406392 2.115569 2.634413 3.901977 3.506063 2.182969 3.390837 1.106661 7.688881 6.345270 8.681051 8.443280 9.371286 9.418156 9.157783 8.498429 10.418675 10.334693 10.232819 9.503814 10.822611 10.378554 4.185263 4.351612 3.855471 4.218580 3.694780 2.528451 2.476442 1.797880 0.000000 5.677525 7.896420 7.139116 2.047013 1.036200 4.485633 4.842588 4.012970 3.279424 2.585769 8.035747 6.870931 9.311087 8.432259 10.065231 9.192234 9.926827 8.418141 11.290609 9.873641 11.172109 9.155549 11.806308 9.860140 4.716074 5.836657 5.134880 3.555452 3.584248 4.688865 4.209155 2.929048 2.348693 0.000000 4.908065 6.947768 6.502504 2.048869 1.036384 4.004046 4.852668 4.514170 2.602948 3.290897 7.087233 6.091717 8.491311 7.253585 9.258718 7.889632 9.207603 7.223247 10.571071 8.446188 10.530151 7.824789 11.157086 8.419110 4.208611 5.839495 5.147212 2.374745 2.990113 5.412447 4.709726 3.589422 3.542921 1.664823 0.000000 4.540655 4.168627 2.866434 7.850128 9.067101 5.508230 6.079017 7.404064 6.752755 8.328482 2.783644 3.162319 2.181695 2.839851 1.093826 3.897635 3.439318 2.746080 2.171174 4.664373 3.916350 3.761009 3.438620 4.614552 5.232765 5.488083 6.449520 6.676926 7.166636 8.028246 7.333119 8.700967 9.259498 9.832649 8.968739 0.000000 4.457116 2.416233 5.086650 7.790256 8.418197 5.914201 6.857760 8.282669 6.319303 8.525027 2.698068 4.100047 3.379910 2.166870 4.257118 1.094044 3.853530 3.430065 5.309360 2.185227 4.989855 3.915139 5.625230 3.447636 6.238743 6.921781 6.700546 5.946341 6.192107 9.015324 8.665452 8.462467 9.592615 9.420195 8.166033 4.452739 0.000000 4.177508 2.261498 4.499716 7.695900 8.665662 5.480676 5.550664 7.080462 6.381123 7.773757 2.733717 3.701004 2.163988 3.988472 3.428279 4.282162 1.092533 5.214825 3.914861 5.648278 2.187415 6.385734 3.447405 6.574237 6.049882 5.271190 5.111410 6.650146 6.083451 7.403585 7.636131 7.566570 8.856750 9.559864 8.852475 4.333451 3.719054 0.000000 3.582506 4.153902 2.419775 6.247307 7.308234 4.297163 5.391819 6.499873 5.224360 7.090951 2.842412 2.609706 3.557606 2.186043 3.352976 3.443185 4.957538 1.095633 4.656557 3.918974 5.917551 2.172506 5.800222 3.439541 3.784165 5.163511 5.962209 4.845865 5.861547 7.384377 6.314360 7.600718 7.951414 8.057351 7.007170 2.519823 4.339907 5.459513 0.000000 2.023062 0.993215 3.699421 5.273074 5.999447 3.427471 4.178447 5.577261 3.804879 5.775249 2.001295 2.452466 3.243650 2.825501 4.506904 3.199521 3.594829 3.951382 5.692252 4.474788 5.003982 5.038729 5.903190 5.260332 4.114271 4.462409 3.866547 3.811668 3.505196 6.249631 6.142562 5.612773 6.871116 6.979997 6.011496 4.780242 2.921866 3.090809 4.278217 0.000000 6.585063 5.853687 4.835773 9.920574 11.224183 7.509509 7.699575 9.013672 8.878280 10.150036 4.746969 5.228225 3.441470 5.086089 2.173032 5.841837 3.918221 5.179745 1.095782 6.578295 3.437088 6.003606 2.180203 6.656665 7.305083 6.886154 7.959592 8.964376 9.196252 9.409051 8.958159 10.464669 11.060522 11.953799 11.242759 2.493250 6.134248 5.010593 4.979182 6.649639 0.000000 6.283579 4.805923 6.655129 9.161559 9.616403 7.567253 8.770311 10.065561 7.784942 10.168582 4.718058 5.891505 5.393403 3.444373 5.793464 2.173454 6.109604 3.919364 6.797661 1.095969 7.065619 3.436533 7.379737 2.180355 7.648918 8.877239 8.787672 7.107832 7.830513 10.933091 10.288150 10.231852 11.158495 10.589134 9.115370 5.616162 2.515985 6.160880 5.014937 5.098660 7.341648 0.000000 6.361296 4.705772 5.971394 9.822628 10.926207 7.511796 7.310463 8.771262 8.621931 9.722392 4.734868 5.590857 3.442129 5.822920 3.918578 6.118803 2.174954 6.836186 3.437595 7.322247 1.096039 7.934319 2.179382 8.154003 7.934144 6.734334 6.939091 8.967810 8.401231 8.901886 9.230081 9.563393 10.748299 11.754558 11.174493 5.012373 5.635461 2.518918 6.965721 5.577887 4.346355 7.777386 0.000000 5.670322 5.858127 4.902861 7.860643 8.631327 6.354336 7.649890 8.627808 6.896032 8.969444 4.785222 4.947324 5.494819 3.443638 5.157959 3.917088 6.848780 2.174369 6.296968 3.437116 7.740914 1.095901 7.509263 2.178834 5.792730 7.559268 8.210824 6.187374 7.543424 9.602718 8.373697 9.501197 9.752346 9.366926 8.064373 4.242780 5.010981 7.331071 2.491730 5.960103 6.407072 4.345902 8.781499 0.000000 7.315262 6.067925 6.104912 10.779441 12.040333 8.348327 8.232096 9.621996 9.669894 10.767465 5.479154 6.175973 3.934614 6.241363 3.444417 6.739315 3.445690 6.826456 2.181985 7.705921 2.181976 7.786699 1.095990 8.191151 8.450109 7.432096 8.177370 9.930093 9.720936 9.807846 9.810040 10.849998 11.729931 12.808747 12.207697 4.342646 6.614771 4.356919 6.786120 6.968258 2.514491 8.279610 2.515266 8.414256 0.000000 6.758997 6.118593 6.590388 9.191302 9.709129 7.745974 9.095376 10.211473 8.026954 10.358864 5.491491 6.213711 6.212235 3.937814 6.157812 3.444374 7.314899 3.446112 7.216789 2.182817 8.222888 2.181014 8.185964 1.095792 7.472783 9.137631 9.410874 7.209828 8.404222 11.182966 10.167763 10.679707 11.227617 10.563618 9.067674 5.542199 4.355827 7.620292 4.343376 6.290675 7.466539 2.515384 9.130907 2.514154 9.070458 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,7,10,9,13,14,6,12,11,5,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,22.1/rA:46OOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s7;s4s6;s4s8;s2;s1s3s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s9;s9;s8;s8;s10;s10;s5;s5;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3335885 0.1414969 0.1125959 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= 17766 NPrTT= 90670 LenC2= 15068 LenP2D= 46696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.24D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1070.53973089568 -1070.49283312091 0.046897774775 -1070.77774295481 -0.284909833896 -1070.86430902879 -0.086566073987 -1070.95229951536 -0.087990486567 -1070.95713892577 -0.004839410406 -1070.95787071560 -0.000731789838 -1070.95812646494 -0.000255749336 -1070.95814750312 -0.000021038175 -1070.95831430109 -0.000166797972 -1070.95831383637 0.000000464716 -1070.95831513740 -0.000001301033 -1070.95831533879 -0.000000201390 -1070.95831539726 -0.000000058461 -1070.95831539926 -0.000000002008 -1070.95831539934 -0.000000000080 -1070.95831539934 0.000000000001 -1070.95831540 17 1.065637645809e+03 -6.552088357409e+03 2.387807053007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518669. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.59D+02 7.99D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.25D+02 2.75D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 5.01D-01 5.80D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.59D-04 7.51D-04. 96 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.79D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.32D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.10D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 656 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.669 8.915 239.953 3.705 -7.376 191.612 339.821 14.568 400.317 10.394 -24.319 428.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5371.300S 2018-04-19T03:56:01.000+02:00 -18.82153 -18.77426 -18.76481 -14.02532 -14.00968 -10.04000 -9.98917 -9.97114 -9.93043 -9.92604 -9.92036 -9.91265 -9.90716 -9.90705 -9.90663 -9.90614 -9.90587 -9.90550 -9.90235 -9.89902 -9.89829 -9.89797 -9.89706 -9.89410 -1.02315 -0.94921 -0.93803 -0.88851 -0.78091 -0.76975 -0.76865 -0.71759 -0.70211 -0.69841 -0.67432 -0.67171 -0.66517 -0.63241 -0.59277 -0.57962 -0.55260 -0.54407 -0.53415 -0.53264 -0.51164 -0.50667 -0.48106 -0.47107 -0.45648 -0.45356 -0.44700 -0.42513 -0.42038 -0.41739 -0.40593 -0.40454 -0.39807 -0.39594 -0.38894 -0.38382 -0.37670 -0.37378 -0.37251 -0.36413 -0.35922 -0.35507 -0.34960 -0.32546 -0.32126 -0.31460 -0.31341 -0.30852 -0.30661 -0.30073 -0.30006 -0.29718 -0.29548 -0.28779 -0.26684 -0.25865 -0.24700 -0.23583 -0.22645 -0.21759 -0.21502 -0.21185 -0.15310 -0.06289 -0.04383 -0.03709 -0.02828 -0.02631 0.02279 0.05314 0.06194 0.07972 0.09288 0.09669 0.09842 0.10039 0.10319 0.10743 0.10951 0.11199 0.12189 0.12642 0.13146 0.13428 0.13529 0.13916 0.14158 0.14231 0.14969 0.16095 0.16311 0.16714 0.17226 0.17631 0.18056 0.18198 0.18653 0.19163 0.19409 0.20100 0.20816 0.21610 0.21941 0.22259 0.22881 0.23263 0.24261 0.24889 0.25085 0.26058 0.26594 0.26983 0.27593 0.27794 0.28485 0.28657 0.29229 0.29580 0.29967 0.32050 0.32769 0.33120 0.33867 0.34284 0.34343 0.35265 0.35549 0.35853 0.36273 0.36553 0.36751 0.36966 0.37616 0.37812 0.39029 0.39896 0.40034 0.40435 0.41048 0.41497 0.41890 0.42113 0.42493 0.43325 0.44254 0.44616 0.45357 0.45692 0.46430 0.46568 0.47241 0.47539 0.47637 0.48482 0.49374 0.50127 0.50820 0.52372 0.52866 0.54532 0.55062 0.56889 0.57453 0.58868 0.59266 0.59410 0.61818 0.61944 0.63313 0.63804 0.64542 0.65097 0.65836 0.66682 0.67847 0.68920 0.70484 0.72058 0.72878 0.74048 0.75344 0.78974 0.79779 0.82428 0.83767 0.84716 0.85478 0.87105 0.88491 0.89064 0.89623 0.90537 0.91277 0.92605 0.93668 0.93895 0.94507 0.95377 0.95932 0.97298 0.98354 1.00390 1.01229 1.02505 1.04305 1.05530 1.05990 1.06745 1.08527 1.10076 1.11209 1.11549 1.12389 1.14332 1.14993 1.16637 1.16807 1.19624 1.20741 1.21973 1.22739 1.24394 1.28335 1.30853 1.33502 1.37792 1.38544 1.40531 1.44284 1.47341 1.51575 1.52700 1.54537 1.72729 1.75443 1.85284 22.28507 22.38506 22.46410 22.47780 22.55807 22.55894 22.56203 22.56851 22.58598 22.60420 22.64285 22.65180 22.67002 22.67797 22.68897 22.69928 22.71242 22.77820 22.79756 31.43519 31.51070 41.51204 41.55300 41.59139 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.322246 -0.475651 -0.221028 -0.101098 -0.506816 0.031668 -0.442766 -0.406680 -0.445984 -0.371458 -0.150139 0.210718 0.395265 0.395889 -0.340300 -0.379350 -0.393979 -0.401556 -0.240134 -0.223900 -0.223817 -0.245109 -0.241589 -0.242000 0.253677 0.254053 0.211952 0.227973 0.208572 0.209356 0.220293 0.200445 0.209042 0.271339 0.273050 0.245639 0.276275 0.285064 0.266992 0.373530 0.224086 0.226351 0.223493 0.226507 0.225676 0.228696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.322246 -0.102121 -0.221028 -0.101098 0.037574 0.285345 0.023239 0.022969 -0.009439 0.038030 -0.150139 0.210718 0.395265 0.395889 -0.094661 -0.103075 -0.108916 -0.134563 -0.016048 0.002451 -0.000324 -0.018602 -0.015913 -0.013304 0.00000 1.15214987e+00 3.94584866e-01 -1.87599527e-01 2.35668903e+02 8.91488669e+00 2.39953157e+02 3.70462778e+00 -7.37584159e+00 1.91612282e+02 -3.7465 -1.6660 -0.0007 0.0001 0.0004 11.1832 14.2883 21.5892 30.0665 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 14.0381 21.5114 29.9737 39.8820 50.7129 59.0873 67.0747 108.6195 137.8923 149.6326 157.9035 176.0589 201.7045 213.9520 239.5481 262.2723 272.2687 290.1564 297.4298 334.0388 358.3077 372.4979 402.6412 404.4474 406.4822 411.2497 432.7882 446.7101 468.0555 479.6721 510.1014 550.0711 570.7386 604.7661 615.7336 617.0290 664.5344 694.5378 702.8306 709.8217 737.6377 756.1458 760.8797 787.0763 826.2377 853.3368 863.4188 869.2619 883.2614 898.4144 903.9359 924.5527 934.5381 940.0332 959.8086 967.6812 980.5027 987.6145 989.4839 991.2647 995.8641 998.1909 999.8719 1015.3253 1030.6231 1031.0926 1038.8629 1071.5553 1082.0458 1090.5221 1093.4975 1127.5074 1134.8188 1145.2570 1152.8589 1158.9023 1170.2193 1171.8858 1178.2456 1191.9095 1195.5639 1207.1999 1253.3274 1257.2871 1275.5618 1308.1235 1312.3713 1319.2667 1324.0405 1335.0500 1340.3639 1352.6823 1367.0207 1379.1122 1381.0711 1383.6062 1432.3653 1435.8568 1458.2143 1468.7691 1471.5114 1477.1884 1480.7234 1485.4210 1590.1481 1594.2373 1606.7871 1611.1771 1628.2539 1639.4575 2890.6450 2904.7743 2996.4767 3000.1174 3023.2149 3031.8472 3047.6041 3062.6767 3077.5983 3123.3442 3123.6903 3133.2352 3135.9383 3145.6542 3153.2491 3158.6290 3168.2056 3170.6968 3182.9237 3316.6887 3447.2752 3529.2753 5.4346 3.8082 3.9082 4.0005 4.8011 5.0228 5.2909 5.4232 3.8949 1.0873 2.9622 5.2797 4.7085 4.0900 4.3636 2.4768 5.1097 6.0229 3.0504 2.6414 3.0528 3.1918 2.8518 2.9406 4.1618 2.2428 2.4794 4.2423 3.1222 3.3153 3.0012 3.9070 4.4380 6.4153 6.3970 6.4115 5.7850 6.5137 1.9464 1.9132 3.0935 2.2156 1.8867 3.0894 3.3386 1.2531 1.2448 1.5511 2.8668 3.1204 2.1716 2.0908 1.7651 1.5822 2.9395 2.1203 1.3924 1.7963 3.4669 4.6888 1.9720 1.3511 1.3259 5.3314 2.2087 2.2006 1.7417 1.9972 1.6097 2.0869 1.8367 1.7894 3.6166 1.4554 2.6115 2.3205 1.1806 1.0791 2.1746 1.2100 1.1439 1.3170 1.2417 1.2862 1.3125 1.3256 1.3644 1.3612 1.5319 1.4256 1.3752 1.5146 1.4654 7.9770 1.5544 8.6633 2.2067 2.2437 1.0858 1.0807 1.0862 2.1512 2.2224 1.0945 6.1677 6.3560 5.9852 6.0878 1.0708 11.7741 1.0688 1.0668 1.0625 1.0642 1.0886 1.0899 1.0888 1.1008 1.1022 1.0849 1.0847 1.0884 1.0898 1.0935 1.0952 1.0971 1.0966 1.0980 1.0947 1.0447 1.0947 1.0647 0.0006 0.0010 0.0021 0.0037 0.0073 0.0103 0.0140 0.0377 0.0436 0.0143 0.0435 0.0964 0.1129 0.1103 0.1475 0.1004 0.2232 0.2988 0.1590 0.1737 0.2309 0.2609 0.2724 0.2834 0.4051 0.2235 0.2736 0.4988 0.4030 0.4494 0.4601 0.6965 0.8517 1.3824 1.4289 1.4382 1.5052 1.8513 0.5665 0.5680 0.9917 0.7464 0.6436 1.1276 1.3428 0.5376 0.5468 0.6905 1.3177 1.4839 1.0454 1.0530 0.9083 0.8237 1.5955 1.1698 0.7887 1.0323 1.9999 2.7145 1.1523 0.7932 0.7810 3.2382 1.3823 1.3785 1.1075 1.3511 1.1104 1.4622 1.2940 1.3403 2.7442 1.1247 2.0450 1.8362 0.9526 0.8732 1.7787 1.0128 0.9633 1.1308 1.1492 1.1979 1.2582 1.3365 1.3846 1.3958 1.5823 1.4971 1.4557 1.6329 1.6135 8.9390 1.7468 9.7714 2.6675 2.7255 1.3603 1.3736 1.3857 2.7657 2.8709 1.4229 9.1886 9.5179 9.1043 9.3110 1.6726 18.6457 5.2617 5.3033 5.6207 5.6437 5.8621 5.9029 5.9583 6.0835 6.1511 6.2354 6.2360 6.2957 6.3145 6.3749 6.4160 6.4492 6.4851 6.5040 6.5345 6.7708 7.6651 7.8137 0.4318 0.0972 0.4673 1.1597 0.1961 1.0866 1.0421 0.7319 2.5641 59.4055 0.9878 1.4556 1.9836 4.6967 2.2035 2.6560 1.2867 5.1567 2.1232 87.8620 20.7231 4.7441 5.2506 10.0833 1.1255 55.1823 13.6954 8.1830 10.2383 4.5807 4.5239 11.4974 15.9192 18.7758 0.2061 0.2120 21.1188 10.8254 41.8690 54.7573 32.3896 28.2919 32.4808 18.5140 25.9973 0.4683 0.2540 37.5673 22.6723 3.3169 4.9719 53.3691 15.3710 6.1801 105.0359 5.8385 0.3263 0.9327 1.5107 0.4815 52.7814 2.4726 1.0153 34.7026 7.0912 15.0878 24.9533 33.9528 7.9377 10.6326 71.2317 64.7480 360.9848 2.5429 48.4799 7.6743 4.6997 1.1910 11.8636 3.5779 0.7545 2.1127 8.8767 1.8107 0.4309 5.1245 7.0491 0.9481 3.1968 58.3823 3.0852 2.2300 1.2188 0.0113 6.9480 0.9316 3.9880 30.4874 12.6268 6.0644 6.7244 26.2645 15.7060 8.1865 1.3454 0.0607 9.4773 2.4108 45.8482 104.9731 62.2811 66.9906 14.5180 17.5448 77.4269 10.6000 23.9642 23.3447 33.3274 0.3335 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